############################################################### ############################################################### ############################################################### ### CCP4 7.0.078: Refmac version 5.8.0258 : 09/10/19## ############################################################### User: maly Run date: 26/ 5/2020 Run time: 14:02:07 Please reference: Collaborative Computational Project, Number 4. 2011. "Overview of the CCP4 suite and current developments". Acta Cryst. D67, 235-242. as well as any specific reference in the program write-up.$TEXT:Reference1: $$ Primary reference $$ "Overview of refinement procedures within REFMAC5: utilizing data from different sources" O.Kovalevskiy, R.A.Nicholls, F.Long, G.N.Murshudov,(2018) Acta Crystallogr. D74, 492-505 $$ $SUMMARY :Reference1: $$ Refmac: $$ :TEXT:Reference1: $$ $TEXT:Reference1: $$ Primary reference for EM $$ "Current approaches for the fitting and refinement of atomic models into cryo-EM maps using CCP-EM R.A. Nicholls, M. Tykac, O.Kovalevskiy, G.N.Murshudov,(2018) Acta Crystallogr. D74, 215-227 $$ $SUMMARY :Reference2: $$ Refmac: $$ :TEXT:Reference1: $$ $TEXT:Reference1: $$ Secondary reference $$ "REFMAC5 for the refinement of macromolecular crystal structures:" G.N.Murshudov, P.Skubak, A.A.Lebedev, N.S.Pannu, R.A.Steiner, R.A.Nicholls, M.D.Winn, F.Long and A.A.Vagin,(2011) Acta Crystallogr. D67, 355-367 $$ $SUMMARY :Reference3: $$ Refmac: $$ :TEXT:Reference1: $$ $TEXT:Reference2: $$ Secondary reference $$ "Refinement of Macromolecular Structures by the Maximum-Likelihood Method:" G.N. Murshudov, A.A.Vagin and E.J.Dodson,(1997) Acta Crystallogr. D53, 240-255 EU Validation contract: BIO2CT-92-0524 $$ $SUMMARY :Reference4: $$ Refmac: $$ :TEXT:Reference2: $$ Data line--- make check NONE Data line--- refi type REST reso 41.96 2.00 resi MLKF meth CGMAT bref MIXED Data line--- scal type SIMP LSSC ANISO EXPE Data line--- solvent YES Data line--- ncyc 20 Data line--- bins 4 Data line--- monitor MEDIum Data line--- free 3 Data line--- END OPENED INPUT MTZ FILE Logical Name: HKLIN Filename: CDO_R.mtz LABIN FP=FP SIGFP=SIGFP FREE=FreeR_flag **** Input and Default parameters# **** Input coordinate file. Logical name - XYZIN actual file name - CDO_complete_2-00A_modified.pdb Output coordinate file. Logical name - XYZOUT actual file name - CDO_complete_R03_2-00A.pdb Input reflection file. Logical name - HKLIN actual file name - CDO_R.mtz Output reflection file. Logical name - HKLOUT actual file name - CDO_complete_R03_2-00A.mtz Cell from mtz : 57.632 57.632 122.391 90.000 90.000 90.000 Space group from mtz: number - 96; name - P 43 21 2 Refinement type : Restrained **** Makecif parameters **** Dictionary files for restraints : /protein2/ccp4/ccp4-7.0/ccp4-7.0/lib/data/monomers/mon*cif Parameters for new entry and VDW: /protein2/ccp4/ccp4-7.0/ccp4-7.0/lib/data/monomers/ener_lib.cif Program will rely on residue and atom names. No checking If this option is used then monomers should be checked carefully before using Hydrogens will be restored in their riding positions Links between monomers will be checked. Only those links present in the coordinate file will be used Standard sugar links will be analysed and used For new ligands "ideal restraint" values will be taken from the energetic libary ener_lib.cif Symmetry related links will be analysed and used Cis peptides will be found and used automatically Residual : Rice Maximum Likelihood for Fs **** Least-square scaling parameters **** Overall scale Overall B value Overall anisotropic B with tr(B) = 0.0 Constant bulk solvent in non protein region Probe radii for non-ions 1.200 Probe radii for ions 0.800 Shrinkage of the mask by 0.800 **** Map sharpening parameters and methods **** No map sharpening will be performed Method of minimisation : Sparse Matrix Experimental sigmas used for weighting Number of Bins and width: 4 0.0625 Refinement of mixed isotropic and anisotropic Bfactors Refinement resln : 41.9635 2.0000 Estimated number of reflections : 18249 Free R exclusion - flag equals: 3 Auto weighting. An attempt Refinement cycles : 20 Scaling type : Wilson scaling type with Guassians Estimation of D/Sigma in resolution bins using free set of reflns with experimental sigmas using free set of reflns with experimental sigmas Scaling and SigmaA resln: 41.9635 2.0000 Damping factors: 1.0000 1.0000 1.0000 **** Geometry restraints and weights **** Sigma: Bonding distances Weight = 1.00 Bond angles Weight = 1.00 Planar groups (all and main chain) WEIGHT= 1.00 1.00 Chiral centers Weight= 1.00 NON-BONDED CONTACTS Overall weight = 1.00 Sigma for simple VDW = 0.20 Sigma for VDW trhough torsion angle = 0.20 Sigma for HBOND = 0.20 Sigma for metal-ion = 0.20 Sigma for DUMMY and other atom = 0.30 Distance for donor-accepetor = vdw1+vdw2+(-0.30) Distance for acceptor - H = vdw1+ ( 0.10) VDW distance through torsion = vdw1+vdw2+(-0.30) Distance for DUMMY-others = vdw1+vdw2+(-0.70) TORSION ANGLES Weight= 1.00 THERMAL FACTORS Weight= 1.00 Main chain bond (1-2 neighbour) 1.5A**2 Main chain angle (1-3 neighbour) 2.0A**2 Side chain bond 3.0A**2 Side chain angle 4.5A**2 RESTRAINTS AGAINST EXCESSIVE SHIFTS Positional parameters 0.00A Thermal parameters 0.00A Occupancy parameters 0.00 RADIUS OF CONFIDENCE Positional parameters 0.00A Thermal parameters 0.00A**2 Occupancy parameters 0.00 Monitoring style is "MEDIUM". Complete information will be printed out in the first and last cycle. In all other cycles minimum information will be printed out Sigma cutoffs for printing out outliers If deviation of restraint parameter > alpha*sigma then information will be printed out Distance outliers 10.000 Angle outliers 10.000 Torsion outliers 10.000 Chiral volume outliers 10.000 Plane outliers 10.000 Non-bonding outliers 10.000 B value outliers 10.000 Rigid bond outliers 10.000 Sphericity outliers 10.000 --------------------------------------------------------------- Input file :CDO_complete_2-00A_modified.pdb ------------------------------ --- LIBRARY OF MONOMERS --- _lib_name mon_lib _lib_version 5.51 _lib_update 11/07/18 ------------------------------ NUMBER OF MONOMERS IN THE LIBRARY : 24624 with complete description : 24624 NUMBER OF MODIFICATIONS : 70 NUMBER OF LINKS : 77 I am reading libraries. Please wait. - energy parameters - monomer"s description (links & mod ) Number of atoms : 1836 Number of residues : 502 Number of chains : 4 I am reading library. Please wait. mon_lib.cif WARNING : CIS peptide bond is found, angle = 22.00 ch:AAA res: 158 SER --> 159 PRO INFO: link is found (not be used) dist= 1.779 ideal_dist= 2.090 ch:AAA res: 86 HIS at:NE2 .->ch:AaA res: 501 FE at:FE . INFO: link is found (not be used) dist= 2.156 ideal_dist= 2.090 ch:AAA res: 88 HIS at:NE2 .->ch:AaA res: 501 FE at:FE . INFO: link is found (not be used) dist= 1.610 ideal_dist= 1.720 ch:AAA res: 93 CYS at:SG .->ch:AAA res: 157 TYR at:CE1 . INFO: link is found (not be used) dist= 2.182 ideal_dist= 2.090 ch:AAA res: 140 HIS at:NE2 .->ch:AaA res: 501 FE at:FE . INFO: link is found (not be used) dist= 2.500 ideal_dist= 1.945 ch:AaA res: 501 FE at:FE .->ch:AbA res: 901 2CO at:N . INFO: link is found (not be used) dist= 2.564 ideal_dist= 2.235 ch:AaA res: 501 FE at:FE .->ch:AbA res: 901 2CO at:SG . -------------------------------- --- title of input coord file --- PDB_code:xxxx PDB_name:---- PDB_date:XX-XXX-XX -------------------------------- ATTENTION: atom:OXT ARG 10 AAA is missing in the structure ATTENTION: atom:OXT LEU 125 AAA is missing in the structure ATTENTION: atom:OXT CYS 164 AAA is missing in the structure ATTENTION: atom:OXT THR 171 AAA is missing in the structure ATTENTION: atom:OXT PRO 190 AAA is missing in the structure Number of chains : 4 Total number of monomers : 502 Number of atoms : 3957 Number of missing atoms : 0 Number of rebuilt atoms : 1488 Number of unknown atoms : 0 Number of deleted atoms : 0 _ccp4_form_factor.scat_method 'Sum of Gaussians' _ccp4_form_factor.scat_data_source X-ray loop_ _atom_type_symbol _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c N 12.2220 0.0057 3.1346 9.8933 2.0141 28.9975 1.1672 0.5826 -11.5379 H 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7997 0.0030 C 2.3103 20.8439 1.0201 10.2075 1.5888 0.5687 0.8651 51.6512 0.2156 O 3.0487 13.2771 2.2870 5.7011 1.5464 0.3239 0.8671 32.9089 0.2508 S 6.9054 1.4679 5.2035 22.2151 1.4379 0.2536 1.5863 56.1720 1.0490 FE 11.7738 4.7611 7.3600 0.3072 3.5235 15.3535 2.3054 76.8805 1.2805 Number of distances : 0 Number of angles : 0 Number of torsions : 0 Number of planes : 0 Number of chirals : 0 Number of intervals : 0 -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- Standard External All Bonds: 2970 0 2970 Angles: 5382 0 5382 Chirals: 196 0 196 Planes: 445 0 445 Torsions: 1544 0 1544 Intervals: 0 0 0 -------------------------------------------------------------------------------- Number of harmonic restraints = 0 Number of atoms in special position = 0 ----------------------------------------------------- **** Info from mtz file **** FreeR flag 3 Number of "free" reflections 688 Number of all reflections 14626 -------------------------------------------------------------------------------- Number of reflections in file 39842 Number of reflections read 14626 Current auto weighting coefficient = 7.4996662 mode : HKRF ###### TLS Group Definitions ###### CGMAT cycle number = 1 **** Bond distance outliers **** Bond distance deviations from the ideal >10.000Sigma will be monitored A 5 GLU CA . - A 5 GLU C . mod.= 1.663 id.= 1.533 dev= -0.130 sig.= 0.011 A 5 GLU CG . - A 5 GLU CD . mod.= 1.369 id.= 1.519 dev= 0.150 sig.= 0.012 A 5 GLU CD . - A 5 GLU OE1 . mod.= 1.528 id.= 1.247 dev= -0.281 sig.= 0.019 A 5 GLU C . - A 5 GLU O . mod.= 0.874 id.= 1.247 dev= 0.373 sig.= 0.019 A 6 LEU N . - A 6 LEU CA . mod.= 1.747 id.= 1.488 dev= -0.259 sig.= 0.011 A 6 LEU CA . - A 6 LEU CB . mod.= 1.844 id.= 1.532 dev= -0.312 sig.= 0.010 A 6 LEU CA . - A 6 LEU C . mod.= 1.850 id.= 1.533 dev= -0.317 sig.= 0.011 A 6 LEU CB . - A 6 LEU CG . mod.= 0.990 id.= 1.528 dev= 0.538 sig.= 0.011 A 6 LEU C . - A 6 LEU O . mod.= 0.694 id.= 1.247 dev= 0.553 sig.= 0.019 A 7 LEU N . - A 7 LEU CA . mod.= 1.729 id.= 1.488 dev= -0.241 sig.= 0.011 A 7 LEU CA . - A 7 LEU CB . mod.= 1.927 id.= 1.532 dev= -0.395 sig.= 0.010 A 7 LEU CB . - A 7 LEU CG . mod.= 1.199 id.= 1.528 dev= 0.329 sig.= 0.011 A 7 LEU C . - A 7 LEU O . mod.= 0.918 id.= 1.247 dev= 0.329 sig.= 0.019 A 7 LEU C . - A 8 LYS N . mod.= 1.518 id.= 1.337 dev= -0.181 sig.= 0.011 A 8 LYS CA . - A 8 LYS CB . mod.= 1.375 id.= 1.532 dev= 0.157 sig.= 0.010 A 8 LYS CA . - A 8 LYS C . mod.= 1.674 id.= 1.526 dev= -0.148 sig.= 0.010 A 8 LYS CG . - A 8 LYS CD . mod.= 1.289 id.= 1.514 dev= 0.225 sig.= 0.020 A 8 LYS C . - A 8 LYS O . mod.= 0.978 id.= 1.229 dev= 0.251 sig.= 0.012 A 8 LYS C . - A 9 PRO N . mod.= 1.122 id.= 1.352 dev= 0.230 sig.= 0.010 A 9 PRO N . - A 9 PRO CD . mod.= 1.907 id.= 1.473 dev= -0.434 sig.= 0.011 A 9 PRO CA . - A 9 PRO CB . mod.= 1.855 id.= 1.534 dev= -0.321 sig.= 0.013 A 9 PRO C . - A 10 ARG N . mod.= 1.658 id.= 1.337 dev= -0.321 sig.= 0.011 A 10 ARG CA . - A 10 ARG CB . mod.= 1.415 id.= 1.532 dev= 0.117 sig.= 0.010 A 10 ARG CA . - A 10 ARG C . mod.= 1.035 id.= 1.533 dev= 0.498 sig.= 0.011 A 10 ARG CB . - A 10 ARG CG . mod.= 1.693 id.= 1.522 dev= -0.171 sig.= 0.010 A 10 ARG CZ . - A 10 ARG NH2 . mod.= 1.435 id.= 1.321 dev= -0.114 sig.= 0.011 A 11 THR N . - A 11 THR CA . mod.= 1.187 id.= 1.488 dev= 0.301 sig.= 0.011 A 11 THR CA . - A 11 THR CB . mod.= 1.870 id.= 1.534 dev= -0.336 sig.= 0.010 A 11 THR CA . - A 11 THR C . mod.= 1.305 id.= 1.533 dev= 0.228 sig.= 0.011 A 11 THR C . - A 12 LEU N . mod.= 1.680 id.= 1.337 dev= -0.343 sig.= 0.011 A 12 LEU N . - A 12 LEU CA . mod.= 1.367 id.= 1.488 dev= 0.121 sig.= 0.011 A 12 LEU CG . - A 12 LEU CD1 . mod.= 1.196 id.= 1.521 dev= 0.325 sig.= 0.015 A 12 LEU CG . - A 12 LEU CD2 . mod.= 1.708 id.= 1.521 dev= -0.187 sig.= 0.015 A 12 LEU C . - A 13 ALA N . mod.= 1.713 id.= 1.337 dev= -0.376 sig.= 0.011 A 13 ALA CA . - A 13 ALA C . mod.= 1.947 id.= 1.533 dev= -0.414 sig.= 0.011 A 13 ALA C . - A 14 ASP N . mod.= 1.177 id.= 1.337 dev= 0.160 sig.= 0.011 A 14 ASP N . - A 14 ASP CA . mod.= 1.752 id.= 1.488 dev= -0.264 sig.= 0.010 A 14 ASP CA . - A 14 ASP C . mod.= 1.222 id.= 1.533 dev= 0.311 sig.= 0.011 A 14 ASP CB . - A 14 ASP CG . mod.= 1.323 id.= 1.519 dev= 0.196 sig.= 0.012 A 14 ASP C . - A 15 LEU N . mod.= 1.579 id.= 1.337 dev= -0.242 sig.= 0.011 A 15 LEU CA . - A 15 LEU CB . mod.= 1.733 id.= 1.532 dev= -0.201 sig.= 0.010 A 15 LEU CB . - A 15 LEU CG . mod.= 1.259 id.= 1.528 dev= 0.269 sig.= 0.011 A 15 LEU CG . - A 15 LEU CD2 . mod.= 1.786 id.= 1.521 dev= -0.265 sig.= 0.015 A 15 LEU C . - A 15 LEU O . mod.= 1.477 id.= 1.247 dev= -0.230 sig.= 0.019 A 16 ILE CA . - A 16 ILE CB . mod.= 1.399 id.= 1.542 dev= 0.143 sig.= 0.011 A 16 ILE CA . - A 16 ILE C . mod.= 1.266 id.= 1.533 dev= 0.267 sig.= 0.011 A 16 ILE CB . - A 16 ILE CG1 . mod.= 1.695 id.= 1.531 dev= -0.164 sig.= 0.010 A 16 ILE CB . - A 16 ILE CG2 . mod.= 1.271 id.= 1.521 dev= 0.250 sig.= 0.014 A 16 ILE C . - A 16 ILE O . mod.= 1.480 id.= 1.247 dev= -0.233 sig.= 0.019 A 17 ARG CA . - A 17 ARG CB . mod.= 1.722 id.= 1.532 dev= -0.190 sig.= 0.010 A 17 ARG NE . - A 17 ARG CZ . mod.= 1.710 id.= 1.328 dev= -0.382 sig.= 0.013 A 17 ARG CZ . - A 17 ARG NH2 . mod.= 1.209 id.= 1.321 dev= 0.112 sig.= 0.011 A 18 ILE CA . - A 18 ILE CB . mod.= 1.121 id.= 1.542 dev= 0.421 sig.= 0.011 A 18 ILE CA . - A 18 ILE C . mod.= 1.663 id.= 1.533 dev= -0.130 sig.= 0.011 A 18 ILE CB . - A 18 ILE CG2 . mod.= 1.356 id.= 1.521 dev= 0.165 sig.= 0.014 A 18 ILE CG1 . - A 18 ILE CD1 . mod.= 1.822 id.= 1.511 dev= -0.311 sig.= 0.020 A 18 ILE C . - A 18 ILE O . mod.= 1.546 id.= 1.247 dev= -0.299 sig.= 0.019 A 19 LEU CA . - A 19 LEU CB . mod.= 1.412 id.= 1.532 dev= 0.120 sig.= 0.010 A 19 LEU CG . - A 19 LEU CD1 . mod.= 1.070 id.= 1.521 dev= 0.451 sig.= 0.015 A 19 LEU CG . - A 19 LEU CD2 . mod.= 1.730 id.= 1.521 dev= -0.209 sig.= 0.015 A 19 LEU C . - A 20 HIS N . mod.= 1.216 id.= 1.337 dev= 0.121 sig.= 0.011 A 20 HIS N . - A 20 HIS CA . mod.= 2.121 id.= 1.488 dev= -0.633 sig.= 0.010 A 20 HIS CA . - A 20 HIS CB . mod.= 1.386 id.= 1.535 dev= 0.149 sig.= 0.013 A 20 HIS CA . - A 20 HIS C . mod.= 1.713 id.= 1.533 dev= -0.180 sig.= 0.011 A 20 HIS CB . - A 20 HIS CG . mod.= 1.360 id.= 1.492 dev= 0.132 sig.= 0.011 A 20 HIS ND1 . - A 20 HIS CE1 . mod.= 1.545 id.= 1.318 dev= -0.227 sig.= 0.013 A 20 HIS NE2 . - A 20 HIS CD2 . mod.= 1.573 id.= 1.369 dev= -0.204 sig.= 0.014 A 21 GLU CA . - A 21 GLU CB . mod.= 1.660 id.= 1.530 dev= -0.130 sig.= 0.011 A 21 GLU CB . - A 21 GLU CG . mod.= 1.335 id.= 1.518 dev= 0.183 sig.= 0.015 A 21 GLU CG . - A 21 GLU CD . mod.= 1.215 id.= 1.519 dev= 0.304 sig.= 0.012 A 22 LEU N . - A 22 LEU CA . mod.= 1.708 id.= 1.488 dev= -0.220 sig.= 0.011 A 22 LEU CA . - A 22 LEU C . mod.= 1.344 id.= 1.533 dev= 0.189 sig.= 0.011 A 22 LEU CG . - A 22 LEU CD2 . mod.= 1.882 id.= 1.521 dev= -0.361 sig.= 0.015 A 22 LEU C . - A 22 LEU O . mod.= 1.490 id.= 1.247 dev= -0.243 sig.= 0.019 A 22 LEU C . - A 23 PHE N . mod.= 1.227 id.= 1.337 dev= 0.110 sig.= 0.011 A 23 PHE N . - A 23 PHE CA . mod.= 1.974 id.= 1.487 dev= -0.487 sig.= 0.010 A 23 PHE CA . - A 23 PHE C . mod.= 1.663 id.= 1.533 dev= -0.130 sig.= 0.011 A 23 PHE CB . - A 23 PHE CG . mod.= 1.076 id.= 1.508 dev= 0.432 sig.= 0.010 A 23 PHE CG . - A 23 PHE CD1 . mod.= 1.721 id.= 1.385 dev= -0.336 sig.= 0.011 A 23 PHE CG . - A 23 PHE CD2 . mod.= 1.610 id.= 1.385 dev= -0.225 sig.= 0.011 A 23 PHE CE1 . - A 23 PHE CZ . mod.= 1.580 id.= 1.376 dev= -0.204 sig.= 0.012 A 23 PHE CZ . - A 23 PHE CE2 . mod.= 0.956 id.= 1.376 dev= 0.420 sig.= 0.012 A 23 PHE C . - A 24 ALA N . mod.= 1.506 id.= 1.337 dev= -0.169 sig.= 0.011 A 24 ALA CA . - A 24 ALA CB . mod.= 1.354 id.= 1.509 dev= 0.155 sig.= 0.014 A 24 ALA CA . - A 24 ALA C . mod.= 1.880 id.= 1.533 dev= -0.347 sig.= 0.011 A 24 ALA C . - A 24 ALA O . mod.= 0.982 id.= 1.247 dev= 0.265 sig.= 0.019 A 24 ALA C . - A 25 GLY N . mod.= 1.663 id.= 1.337 dev= -0.326 sig.= 0.011 A 25 GLY CA . - A 25 GLY C . mod.= 1.678 id.= 1.519 dev= -0.159 sig.= 0.012 A 25 GLY C . - A 26 ASP N . mod.= 1.465 id.= 1.337 dev= -0.128 sig.= 0.011 A 26 ASP N . - A 26 ASP CA . mod.= 1.343 id.= 1.488 dev= 0.145 sig.= 0.010 A 26 ASP CA . - A 26 ASP CB . mod.= 1.389 id.= 1.531 dev= 0.142 sig.= 0.011 A 26 ASP CA . - A 26 ASP C . mod.= 1.396 id.= 1.533 dev= 0.137 sig.= 0.011 A 26 ASP CB . - A 26 ASP CG . mod.= 1.826 id.= 1.519 dev= -0.307 sig.= 0.012 A 26 ASP CG . - A 26 ASP OD2 . mod.= 1.016 id.= 1.247 dev= 0.231 sig.= 0.019 A 26 ASP C . - A 27 GLU N . mod.= 1.600 id.= 1.337 dev= -0.263 sig.= 0.011 A 27 GLU N . - A 27 GLU CA . mod.= 1.841 id.= 1.488 dev= -0.353 sig.= 0.011 A 27 GLU CB . - A 27 GLU CG . mod.= 1.228 id.= 1.518 dev= 0.290 sig.= 0.015 A 27 GLU CG . - A 27 GLU CD . mod.= 1.332 id.= 1.519 dev= 0.187 sig.= 0.012 A 27 GLU CD . - A 27 GLU OE1 . mod.= 1.575 id.= 1.247 dev= -0.328 sig.= 0.019 A 27 GLU C . - A 28 VAL N . mod.= 1.670 id.= 1.337 dev= -0.333 sig.= 0.011 A 28 VAL CB . - A 28 VAL CG1 . mod.= 1.987 id.= 1.521 dev= -0.466 sig.= 0.014 A 28 VAL CB . - A 28 VAL CG2 . mod.= 1.342 id.= 1.521 dev= 0.179 sig.= 0.014 A 29 ASN N . - A 29 ASN CA . mod.= 1.657 id.= 1.488 dev= -0.169 sig.= 0.010 A 29 ASN CG . - A 29 ASN OD1 . mod.= 0.991 id.= 1.229 dev= 0.238 sig.= 0.012 A 29 ASN C . - A 30 VAL N . mod.= 1.515 id.= 1.337 dev= -0.178 sig.= 0.011 A 30 VAL N . - A 30 VAL CA . mod.= 1.247 id.= 1.494 dev= 0.247 sig.= 0.010 A 30 VAL CA . - A 30 VAL C . mod.= 1.831 id.= 1.533 dev= -0.298 sig.= 0.011 A 30 VAL C . - A 31 GLU N . mod.= 1.181 id.= 1.337 dev= 0.156 sig.= 0.011 A 31 GLU N . - A 31 GLU CA . mod.= 1.815 id.= 1.488 dev= -0.327 sig.= 0.011 A 31 GLU CA . - A 31 GLU C . mod.= 1.916 id.= 1.533 dev= -0.383 sig.= 0.011 A 31 GLU CD . - A 31 GLU OE1 . mod.= 1.755 id.= 1.247 dev= -0.508 sig.= 0.019 A 32 GLU N . - A 32 GLU CA . mod.= 1.355 id.= 1.488 dev= 0.133 sig.= 0.011 A 32 GLU CB . - A 32 GLU CG . mod.= 1.331 id.= 1.518 dev= 0.187 sig.= 0.015 A 32 GLU CG . - A 32 GLU CD . mod.= 1.952 id.= 1.519 dev= -0.433 sig.= 0.012 A 32 GLU CD . - A 32 GLU OE2 . mod.= 1.048 id.= 1.247 dev= 0.199 sig.= 0.019 A 32 GLU C . - A 33 VAL N . mod.= 1.615 id.= 1.337 dev= -0.278 sig.= 0.011 A 33 VAL CA . - A 33 VAL CB . mod.= 1.789 id.= 1.541 dev= -0.248 sig.= 0.010 A 33 VAL CB . - A 33 VAL CG1 . mod.= 1.105 id.= 1.521 dev= 0.416 sig.= 0.014 A 33 VAL CB . - A 33 VAL CG2 . mod.= 1.809 id.= 1.521 dev= -0.288 sig.= 0.014 A 33 VAL C . - A 34 GLN N . mod.= 1.532 id.= 1.337 dev= -0.195 sig.= 0.011 A 34 GLN N . - A 34 GLN CA . mod.= 1.653 id.= 1.488 dev= -0.165 sig.= 0.011 A 34 GLN CA . - A 34 GLN C . mod.= 1.414 id.= 1.533 dev= 0.119 sig.= 0.011 A 34 GLN CG . - A 34 GLN CD . mod.= 1.216 id.= 1.509 dev= 0.293 sig.= 0.010 A 34 GLN CD . - A 34 GLN OE1 . mod.= 1.488 id.= 1.229 dev= -0.259 sig.= 0.012 A 34 GLN CD . - A 34 GLN NE2 . mod.= 1.152 id.= 1.323 dev= 0.171 sig.= 0.011 A 35 ALA N . - A 35 ALA CA . mod.= 1.587 id.= 1.482 dev= -0.105 sig.= 0.010 A 35 ALA CA . - A 35 ALA CB . mod.= 1.368 id.= 1.509 dev= 0.141 sig.= 0.014 A 35 ALA C . - A 35 ALA O . mod.= 1.044 id.= 1.247 dev= 0.203 sig.= 0.019 A 36 VAL N . - A 36 VAL CA . mod.= 1.260 id.= 1.494 dev= 0.234 sig.= 0.010 A 36 VAL CA . - A 36 VAL CB . mod.= 2.009 id.= 1.541 dev= -0.468 sig.= 0.010 A 36 VAL C . - A 37 LEU N . mod.= 1.029 id.= 1.337 dev= 0.308 sig.= 0.011 A 37 LEU N . - A 37 LEU CA . mod.= 1.312 id.= 1.488 dev= 0.176 sig.= 0.011 A 37 LEU CA . - A 37 LEU CB . mod.= 1.878 id.= 1.532 dev= -0.346 sig.= 0.010 A 37 LEU CB . - A 37 LEU CG . mod.= 1.710 id.= 1.528 dev= -0.182 sig.= 0.011 A 37 LEU CG . - A 37 LEU CD1 . mod.= 1.788 id.= 1.521 dev= -0.267 sig.= 0.015 A 37 LEU CG . - A 37 LEU CD2 . mod.= 1.319 id.= 1.521 dev= 0.202 sig.= 0.015 A 37 LEU C . - A 38 GLU N . mod.= 1.624 id.= 1.337 dev= -0.287 sig.= 0.011 A 38 GLU CA . - A 38 GLU CB . mod.= 1.812 id.= 1.530 dev= -0.282 sig.= 0.011 A 38 GLU CA . - A 38 GLU C . mod.= 1.116 id.= 1.533 dev= 0.417 sig.= 0.011 A 38 GLU CB . - A 38 GLU CG . mod.= 1.827 id.= 1.518 dev= -0.309 sig.= 0.015 A 38 GLU CG . - A 38 GLU CD . mod.= 1.315 id.= 1.519 dev= 0.204 sig.= 0.012 A 38 GLU C . - A 39 ALA N . mod.= 1.665 id.= 1.337 dev= -0.328 sig.= 0.011 A 39 ALA N . - A 39 ALA CA . mod.= 1.614 id.= 1.482 dev= -0.132 sig.= 0.010 A 39 ALA CA . - A 39 ALA CB . mod.= 1.335 id.= 1.509 dev= 0.174 sig.= 0.014 A 40 TYR N . - A 40 TYR CA . mod.= 1.257 id.= 1.487 dev= 0.230 sig.= 0.010 A 40 TYR CA . - A 40 TYR C . mod.= 1.767 id.= 1.533 dev= -0.234 sig.= 0.011 A 40 TYR CD1 . - A 40 TYR CE1 . mod.= 1.739 id.= 1.385 dev= -0.354 sig.= 0.010 A 40 TYR CZ . - A 40 TYR OH . mod.= 1.615 id.= 1.365 dev= -0.250 sig.= 0.012 A 40 TYR CZ . - A 40 TYR CE2 . mod.= 1.002 id.= 1.383 dev= 0.381 sig.= 0.010 A 40 TYR CE2 . - A 40 TYR CD2 . mod.= 1.747 id.= 1.385 dev= -0.362 sig.= 0.010 A 40 TYR C . - A 41 GLU N . mod.= 1.053 id.= 1.337 dev= 0.284 sig.= 0.011 A 41 GLU CA . - A 41 GLU CB . mod.= 1.277 id.= 1.530 dev= 0.253 sig.= 0.011 A 41 GLU CA . - A 41 GLU C . mod.= 1.845 id.= 1.533 dev= -0.312 sig.= 0.011 A 41 GLU CB . - A 41 GLU CG . mod.= 1.899 id.= 1.518 dev= -0.381 sig.= 0.015 A 41 GLU CD . - A 41 GLU OE1 . mod.= 1.039 id.= 1.247 dev= 0.208 sig.= 0.019 A 42 SER N . - A 42 SER CA . mod.= 1.745 id.= 1.487 dev= -0.258 sig.= 0.010 A 42 SER CA . - A 42 SER CB . mod.= 1.785 id.= 1.507 dev= -0.278 sig.= 0.018 A 42 SER CB . - A 42 SER OG . mod.= 1.268 id.= 1.420 dev= 0.152 sig.= 0.014 A 43 ASN CA . - A 43 ASN C . mod.= 1.759 id.= 1.526 dev= -0.233 sig.= 0.010 A 43 ASN CG . - A 43 ASN ND2 . mod.= 1.208 id.= 1.323 dev= 0.115 sig.= 0.011 A 44 PRO N . - A 44 PRO CA . mod.= 1.762 id.= 1.464 dev= -0.298 sig.= 0.010 A 44 PRO CB . - A 44 PRO CG . mod.= 1.199 id.= 1.508 dev= 0.309 sig.= 0.020 A 44 PRO CG . - A 44 PRO CD . mod.= 1.931 id.= 1.515 dev= -0.416 sig.= 0.012 A 44 PRO C . - A 44 PRO O . mod.= 0.936 id.= 1.218 dev= 0.282 sig.= 0.020 A 44 PRO C . - A 45 ALA N . mod.= 1.621 id.= 1.337 dev= -0.284 sig.= 0.011 A 45 ALA N . - A 45 ALA CA . mod.= 1.251 id.= 1.482 dev= 0.231 sig.= 0.010 A 46 GLU CA . - A 46 GLU CB . mod.= 1.669 id.= 1.530 dev= -0.139 sig.= 0.011 A 46 GLU CD . - A 46 GLU OE1 . mod.= 0.714 id.= 1.247 dev= 0.533 sig.= 0.019 A 46 GLU C . - A 47 TRP N . mod.= 1.477 id.= 1.337 dev= -0.140 sig.= 0.011 A 47 TRP N . - A 47 TRP CA . mod.= 1.361 id.= 1.488 dev= 0.127 sig.= 0.010 A 47 TRP CA . - A 47 TRP CB . mod.= 1.317 id.= 1.534 dev= 0.217 sig.= 0.012 A 47 TRP CA . - A 47 TRP C . mod.= 1.278 id.= 1.533 dev= 0.255 sig.= 0.011 A 47 TRP CG . - A 47 TRP CD2 . mod.= 1.647 id.= 1.439 dev= -0.208 sig.= 0.010 A 47 TRP CD1 . - A 47 TRP NE1 . mod.= 1.216 id.= 1.369 dev= 0.153 sig.= 0.010 A 47 TRP NE1 . - A 47 TRP CE2 . mod.= 1.726 id.= 1.370 dev= -0.356 sig.= 0.010 A 47 TRP CE2 . - A 47 TRP CZ2 . mod.= 1.582 id.= 1.394 dev= -0.188 sig.= 0.010 A 47 TRP CE3 . - A 47 TRP CZ3 . mod.= 1.012 id.= 1.377 dev= 0.365 sig.= 0.010 A 47 TRP CH2 . - A 47 TRP CZ2 . mod.= 1.190 id.= 1.376 dev= 0.186 sig.= 0.010 A 47 TRP C . - A 47 TRP O . mod.= 1.531 id.= 1.247 dev= -0.284 sig.= 0.019 A 47 TRP C . - A 48 ALA N . mod.= 1.610 id.= 1.337 dev= -0.273 sig.= 0.011 A 48 ALA C . - A 49 LEU N . mod.= 1.576 id.= 1.337 dev= -0.239 sig.= 0.011 A 49 LEU CA . - A 49 LEU CB . mod.= 1.822 id.= 1.532 dev= -0.290 sig.= 0.010 A 49 LEU CA . - A 49 LEU C . mod.= 1.364 id.= 1.533 dev= 0.169 sig.= 0.011 A 49 LEU CG . - A 49 LEU CD2 . mod.= 1.338 id.= 1.521 dev= 0.183 sig.= 0.015 A 50 TYR CA . - A 50 TYR CB . mod.= 1.779 id.= 1.531 dev= -0.248 sig.= 0.010 A 50 TYR CA . - A 50 TYR C . mod.= 1.808 id.= 1.533 dev= -0.275 sig.= 0.011 A 50 TYR CB . - A 50 TYR CG . mod.= 1.376 id.= 1.508 dev= 0.132 sig.= 0.010 A 50 TYR CG . - A 50 TYR CD2 . mod.= 1.177 id.= 1.385 dev= 0.208 sig.= 0.011 A 50 TYR CD1 . - A 50 TYR CE1 . mod.= 1.011 id.= 1.385 dev= 0.374 sig.= 0.010 A 50 TYR CZ . - A 50 TYR CE2 . mod.= 1.602 id.= 1.383 dev= -0.219 sig.= 0.010 A 50 TYR CE2 . - A 50 TYR CD2 . mod.= 1.777 id.= 1.385 dev= -0.392 sig.= 0.010 A 50 TYR C . - A 51 ALA N . mod.= 1.194 id.= 1.337 dev= 0.143 sig.= 0.011 A 51 ALA CA . - A 51 ALA CB . mod.= 1.307 id.= 1.509 dev= 0.202 sig.= 0.014 A 51 ALA CA . - A 51 ALA C . mod.= 1.743 id.= 1.533 dev= -0.210 sig.= 0.011 A 52 LYS CA . - A 52 LYS C . mod.= 1.320 id.= 1.533 dev= 0.213 sig.= 0.011 A 52 LYS CB . - A 52 LYS CG . mod.= 1.773 id.= 1.523 dev= -0.250 sig.= 0.012 A 52 LYS CG . - A 52 LYS CD . mod.= 1.737 id.= 1.514 dev= -0.223 sig.= 0.020 A 52 LYS CD . - A 52 LYS CE . mod.= 1.229 id.= 1.514 dev= 0.285 sig.= 0.012 A 53 PHE CA . - A 53 PHE C . mod.= 1.843 id.= 1.533 dev= -0.310 sig.= 0.011 A 53 PHE CB . - A 53 PHE CG . mod.= 1.731 id.= 1.508 dev= -0.223 sig.= 0.010 A 53 PHE CG . - A 53 PHE CD1 . mod.= 1.591 id.= 1.385 dev= -0.206 sig.= 0.011 A 53 PHE CG . - A 53 PHE CD2 . mod.= 1.068 id.= 1.385 dev= 0.317 sig.= 0.011 A 53 PHE CD1 . - A 53 PHE CE1 . mod.= 1.045 id.= 1.386 dev= 0.341 sig.= 0.010 A 53 PHE CE1 . - A 53 PHE CZ . mod.= 1.690 id.= 1.376 dev= -0.314 sig.= 0.012 A 53 PHE CD2 . - A 53 PHE CE2 . mod.= 1.246 id.= 1.386 dev= 0.140 sig.= 0.010 A 53 PHE C . - A 53 PHE O . mod.= 1.535 id.= 1.247 dev= -0.288 sig.= 0.019 A 53 PHE C . - A 54 ASP N . mod.= 1.083 id.= 1.337 dev= 0.254 sig.= 0.011 A 54 ASP CA . - A 54 ASP CB . mod.= 1.807 id.= 1.531 dev= -0.276 sig.= 0.011 A 54 ASP CB . - A 54 ASP CG . mod.= 1.775 id.= 1.519 dev= -0.256 sig.= 0.012 A 54 ASP CG . - A 54 ASP OD2 . mod.= 1.538 id.= 1.247 dev= -0.291 sig.= 0.019 A 54 ASP C . - A 54 ASP O . mod.= 1.486 id.= 1.247 dev= -0.239 sig.= 0.019 A 54 ASP C . - A 55 GLN N . mod.= 1.497 id.= 1.337 dev= -0.160 sig.= 0.011 A 55 GLN CA . - A 55 GLN CB . mod.= 1.705 id.= 1.530 dev= -0.175 sig.= 0.011 A 55 GLN C . - A 55 GLN O . mod.= 1.468 id.= 1.247 dev= -0.221 sig.= 0.019 A 55 GLN C . - A 56 TYR N . mod.= 1.596 id.= 1.337 dev= -0.259 sig.= 0.011 A 56 TYR N . - A 56 TYR CA . mod.= 1.324 id.= 1.487 dev= 0.163 sig.= 0.010 A 56 TYR CA . - A 56 TYR CB . mod.= 1.704 id.= 1.531 dev= -0.173 sig.= 0.010 A 56 TYR CB . - A 56 TYR CG . mod.= 1.610 id.= 1.508 dev= -0.102 sig.= 0.010 A 56 TYR CG . - A 56 TYR CD1 . mod.= 1.070 id.= 1.385 dev= 0.315 sig.= 0.011 A 56 TYR CD1 . - A 56 TYR CE1 . mod.= 1.117 id.= 1.385 dev= 0.268 sig.= 0.010 A 56 TYR CE1 . - A 56 TYR CZ . mod.= 1.655 id.= 1.383 dev= -0.272 sig.= 0.010 A 56 TYR CZ . - A 56 TYR OH . mod.= 1.501 id.= 1.365 dev= -0.136 sig.= 0.012 A 56 TYR CZ . - A 56 TYR CE2 . mod.= 1.032 id.= 1.383 dev= 0.351 sig.= 0.010 A 56 TYR CE2 . - A 56 TYR CD2 . mod.= 1.518 id.= 1.385 dev= -0.133 sig.= 0.010 A 56 TYR C . - A 56 TYR O . mod.= 0.896 id.= 1.247 dev= 0.351 sig.= 0.019 A 56 TYR C . - A 57 ARG N . mod.= 1.584 id.= 1.337 dev= -0.247 sig.= 0.011 A 57 ARG CA . - A 57 ARG C . mod.= 1.289 id.= 1.533 dev= 0.244 sig.= 0.011 A 57 ARG CB . - A 57 ARG CG . mod.= 1.743 id.= 1.522 dev= -0.221 sig.= 0.010 A 57 ARG CG . - A 57 ARG CD . mod.= 1.831 id.= 1.517 dev= -0.314 sig.= 0.015 A 57 ARG CD . - A 57 ARG NE . mod.= 0.800 id.= 1.456 dev= 0.656 sig.= 0.014 A 57 ARG NE . - A 57 ARG CZ . mod.= 1.648 id.= 1.328 dev= -0.320 sig.= 0.013 A 57 ARG CZ . - A 57 ARG NH1 . mod.= 1.424 id.= 1.322 dev= -0.102 sig.= 0.010 A 57 ARG CZ . - A 57 ARG NH2 . mod.= 1.522 id.= 1.321 dev= -0.201 sig.= 0.011 A 58 TYR N . - A 58 TYR CA . mod.= 2.042 id.= 1.487 dev= -0.555 sig.= 0.010 A 58 TYR CG . - A 58 TYR CD1 . mod.= 1.250 id.= 1.385 dev= 0.135 sig.= 0.011 A 58 TYR CG . - A 58 TYR CD2 . mod.= 1.523 id.= 1.385 dev= -0.138 sig.= 0.011 A 58 TYR CE1 . - A 58 TYR CZ . mod.= 1.692 id.= 1.383 dev= -0.309 sig.= 0.010 A 58 TYR CZ . - A 58 TYR OH . mod.= 1.486 id.= 1.365 dev= -0.121 sig.= 0.012 A 58 TYR CZ . - A 58 TYR CE2 . mod.= 1.142 id.= 1.383 dev= 0.241 sig.= 0.010 A 58 TYR CE2 . - A 58 TYR CD2 . mod.= 1.569 id.= 1.385 dev= -0.184 sig.= 0.010 A 58 TYR C . - A 58 TYR O . mod.= 0.987 id.= 1.247 dev= 0.260 sig.= 0.019 A 58 TYR C . - A 59 THR N . mod.= 1.495 id.= 1.337 dev= -0.158 sig.= 0.011 A 59 THR CA . - A 59 THR CB . mod.= 2.023 id.= 1.534 dev= -0.489 sig.= 0.010 A 59 THR CB . - A 59 THR CG2 . mod.= 1.702 id.= 1.513 dev= -0.189 sig.= 0.010 A 59 THR C . - A 59 THR O . mod.= 1.471 id.= 1.247 dev= -0.224 sig.= 0.019 A 59 THR C . - A 60 ARG N . mod.= 1.084 id.= 1.337 dev= 0.253 sig.= 0.011 A 60 ARG CA . - A 60 ARG CB . mod.= 1.845 id.= 1.532 dev= -0.313 sig.= 0.010 A 60 ARG CA . - A 60 ARG C . mod.= 1.369 id.= 1.533 dev= 0.164 sig.= 0.011 A 60 ARG CB . - A 60 ARG CG . mod.= 1.807 id.= 1.522 dev= -0.285 sig.= 0.010 A 60 ARG CD . - A 60 ARG NE . mod.= 1.663 id.= 1.456 dev= -0.207 sig.= 0.014 A 60 ARG NE . - A 60 ARG CZ . mod.= 0.892 id.= 1.328 dev= 0.436 sig.= 0.013 A 60 ARG CZ . - A 60 ARG NH1 . mod.= 1.466 id.= 1.322 dev= -0.144 sig.= 0.010 A 60 ARG C . - A 61 ASN N . mod.= 1.005 id.= 1.337 dev= 0.332 sig.= 0.011 A 61 ASN CB . - A 61 ASN CG . mod.= 1.740 id.= 1.514 dev= -0.226 sig.= 0.010 A 61 ASN C . - A 61 ASN O . mod.= 1.444 id.= 1.247 dev= -0.197 sig.= 0.019 A 61 ASN C . - A 62 LEU N . mod.= 1.083 id.= 1.337 dev= 0.254 sig.= 0.011 A 62 LEU CA . - A 62 LEU C . mod.= 1.298 id.= 1.533 dev= 0.235 sig.= 0.011 A 62 LEU CB . - A 62 LEU CG . mod.= 1.894 id.= 1.528 dev= -0.366 sig.= 0.011 A 62 LEU CG . - A 62 LEU CD1 . mod.= 1.802 id.= 1.521 dev= -0.281 sig.= 0.015 A 62 LEU CG . - A 62 LEU CD2 . mod.= 1.304 id.= 1.521 dev= 0.217 sig.= 0.015 A 62 LEU C . - A 63 VAL N . mod.= 1.579 id.= 1.337 dev= -0.242 sig.= 0.011 A 63 VAL N . - A 63 VAL CA . mod.= 1.249 id.= 1.494 dev= 0.245 sig.= 0.010 A 63 VAL CA . - A 63 VAL CB . mod.= 1.269 id.= 1.541 dev= 0.272 sig.= 0.010 A 63 VAL CA . - A 63 VAL C . mod.= 1.693 id.= 1.533 dev= -0.160 sig.= 0.011 A 63 VAL CB . - A 63 VAL CG1 . mod.= 1.866 id.= 1.521 dev= -0.345 sig.= 0.014 A 63 VAL CB . - A 63 VAL CG2 . mod.= 1.712 id.= 1.521 dev= -0.191 sig.= 0.014 A 63 VAL C . - A 64 ASP N . mod.= 1.527 id.= 1.337 dev= -0.190 sig.= 0.011 A 64 ASP CA . - A 64 ASP C . mod.= 1.370 id.= 1.533 dev= 0.163 sig.= 0.011 A 64 ASP CB . - A 64 ASP CG . mod.= 1.676 id.= 1.519 dev= -0.157 sig.= 0.012 A 64 ASP CG . - A 64 ASP OD1 . mod.= 0.957 id.= 1.247 dev= 0.290 sig.= 0.019 A 64 ASP CG . - A 64 ASP OD2 . mod.= 1.665 id.= 1.247 dev= -0.418 sig.= 0.019 A 64 ASP C . - A 64 ASP O . mod.= 1.472 id.= 1.247 dev= -0.225 sig.= 0.019 A 65 GLN N . - A 65 GLN CA . mod.= 1.214 id.= 1.488 dev= 0.274 sig.= 0.011 A 65 GLN CA . - A 65 GLN C . mod.= 1.754 id.= 1.533 dev= -0.221 sig.= 0.011 A 65 GLN CB . - A 65 GLN CG . mod.= 1.253 id.= 1.522 dev= 0.269 sig.= 0.013 A 65 GLN CG . - A 65 GLN CD . mod.= 1.408 id.= 1.509 dev= 0.101 sig.= 0.010 A 65 GLN CD . - A 65 GLN OE1 . mod.= 1.566 id.= 1.229 dev= -0.337 sig.= 0.012 A 65 GLN CD . - A 65 GLN NE2 . mod.= 1.457 id.= 1.323 dev= -0.134 sig.= 0.011 A 65 GLN C . - A 65 GLN O . mod.= 1.013 id.= 1.247 dev= 0.234 sig.= 0.019 A 65 GLN C . - A 66 GLY N . mod.= 1.679 id.= 1.337 dev= -0.342 sig.= 0.011 A 66 GLY N . - A 66 GLY CA . mod.= 1.119 id.= 1.476 dev= 0.357 sig.= 0.010 A 67 ASN N . - A 67 ASN CA . mod.= 1.131 id.= 1.488 dev= 0.357 sig.= 0.010 A 67 ASN CA . - A 67 ASN CB . mod.= 1.806 id.= 1.531 dev= -0.275 sig.= 0.011 A 67 ASN CG . - A 67 ASN OD1 . mod.= 1.078 id.= 1.229 dev= 0.151 sig.= 0.012 A 67 ASN CG . - A 67 ASN ND2 . mod.= 1.018 id.= 1.323 dev= 0.305 sig.= 0.011 A 67 ASN C . - A 68 GLY N . mod.= 1.122 id.= 1.337 dev= 0.215 sig.= 0.011 A 68 GLY N . - A 68 GLY CA . mod.= 1.879 id.= 1.476 dev= -0.403 sig.= 0.010 A 69 LYS N . - A 69 LYS CA . mod.= 1.829 id.= 1.488 dev= -0.341 sig.= 0.011 A 69 LYS CA . - A 69 LYS CB . mod.= 1.303 id.= 1.532 dev= 0.229 sig.= 0.010 A 69 LYS CG . - A 69 LYS CD . mod.= 1.746 id.= 1.514 dev= -0.232 sig.= 0.020 A 69 LYS CE . - A 69 LYS NZ . mod.= 1.784 id.= 1.482 dev= -0.302 sig.= 0.012 A 69 LYS C . - A 69 LYS O . mod.= 0.955 id.= 1.247 dev= 0.292 sig.= 0.019 A 69 LYS C . - A 70 PHE N . mod.= 1.564 id.= 1.337 dev= -0.227 sig.= 0.011 A 70 PHE N . - A 70 PHE CA . mod.= 1.637 id.= 1.487 dev= -0.150 sig.= 0.010 A 70 PHE CA . - A 70 PHE C . mod.= 1.859 id.= 1.533 dev= -0.326 sig.= 0.011 A 70 PHE CG . - A 70 PHE CD1 . mod.= 1.644 id.= 1.385 dev= -0.259 sig.= 0.011 A 70 PHE CG . - A 70 PHE CD2 . mod.= 1.082 id.= 1.385 dev= 0.303 sig.= 0.011 A 70 PHE CD1 . - A 70 PHE CE1 . mod.= 1.611 id.= 1.386 dev= -0.225 sig.= 0.010 A 70 PHE CE1 . - A 70 PHE CZ . mod.= 1.667 id.= 1.376 dev= -0.291 sig.= 0.012 A 70 PHE CD2 . - A 70 PHE CE2 . mod.= 1.624 id.= 1.386 dev= -0.238 sig.= 0.010 A 70 PHE C . - A 71 ASN N . mod.= 1.146 id.= 1.337 dev= 0.191 sig.= 0.011 A 71 ASN CA . - A 71 ASN CB . mod.= 1.215 id.= 1.531 dev= 0.316 sig.= 0.011 A 71 ASN CA . - A 71 ASN C . mod.= 1.903 id.= 1.533 dev= -0.370 sig.= 0.011 A 71 ASN CB . - A 71 ASN CG . mod.= 1.810 id.= 1.514 dev= -0.296 sig.= 0.010 A 71 ASN C . - A 72 LEU N . mod.= 0.928 id.= 1.337 dev= 0.409 sig.= 0.011 A 72 LEU N . - A 72 LEU CA . mod.= 1.671 id.= 1.488 dev= -0.183 sig.= 0.011 A 72 LEU CA . - A 72 LEU CB . mod.= 1.676 id.= 1.532 dev= -0.144 sig.= 0.010 A 72 LEU CA . - A 72 LEU C . mod.= 1.682 id.= 1.533 dev= -0.149 sig.= 0.011 A 72 LEU CG . - A 72 LEU CD2 . mod.= 1.735 id.= 1.521 dev= -0.214 sig.= 0.015 A 72 LEU C . - A 72 LEU O . mod.= 1.568 id.= 1.247 dev= -0.321 sig.= 0.019 A 72 LEU C . - A 73 MET N . mod.= 0.916 id.= 1.337 dev= 0.421 sig.= 0.011 A 73 MET N . - A 73 MET CA . mod.= 1.772 id.= 1.488 dev= -0.284 sig.= 0.011 A 73 MET CA . - A 73 MET CB . mod.= 1.295 id.= 1.532 dev= 0.237 sig.= 0.010 A 73 MET CA . - A 73 MET C . mod.= 1.851 id.= 1.533 dev= -0.318 sig.= 0.011 A 73 MET C . - A 74 ILE N . mod.= 1.716 id.= 1.337 dev= -0.379 sig.= 0.011 A 74 ILE CG1 . - A 74 ILE CD1 . mod.= 1.787 id.= 1.511 dev= -0.276 sig.= 0.020 A 74 ILE C . - A 74 ILE O . mod.= 1.628 id.= 1.247 dev= -0.381 sig.= 0.019 A 74 ILE C . - A 75 LEU N . mod.= 1.491 id.= 1.337 dev= -0.154 sig.= 0.011 A 75 LEU N . - A 75 LEU CA . mod.= 1.171 id.= 1.488 dev= 0.317 sig.= 0.011 A 75 LEU CB . - A 75 LEU CG . mod.= 1.681 id.= 1.528 dev= -0.153 sig.= 0.011 A 75 LEU C . - A 75 LEU O . mod.= 0.920 id.= 1.247 dev= 0.327 sig.= 0.019 A 75 LEU C . - A 76 CYS N . mod.= 1.591 id.= 1.337 dev= -0.254 sig.= 0.011 A 76 CYS N . - A 76 CYS CA . mod.= 1.629 id.= 1.488 dev= -0.141 sig.= 0.011 A 76 CYS CB . - A 76 CYS SG . mod.= 1.499 id.= 1.812 dev= 0.313 sig.= 0.010 A 77 TRP N . - A 77 TRP CA . mod.= 1.299 id.= 1.488 dev= 0.189 sig.= 0.010 A 77 TRP CB . - A 77 TRP CG . mod.= 1.759 id.= 1.498 dev= -0.261 sig.= 0.010 A 77 TRP CG . - A 77 TRP CD1 . mod.= 1.075 id.= 1.365 dev= 0.290 sig.= 0.010 A 77 TRP CD1 . - A 77 TRP NE1 . mod.= 1.525 id.= 1.369 dev= -0.156 sig.= 0.010 A 77 TRP NE1 . - A 77 TRP CE2 . mod.= 1.474 id.= 1.370 dev= -0.104 sig.= 0.010 A 77 TRP CZ3 . - A 77 TRP CH2 . mod.= 1.520 id.= 1.395 dev= -0.125 sig.= 0.011 A 77 TRP CH2 . - A 77 TRP CZ2 . mod.= 1.206 id.= 1.376 dev= 0.170 sig.= 0.010 A 77 TRP C . - A 77 TRP O . mod.= 0.847 id.= 1.247 dev= 0.400 sig.= 0.019 A 78 GLY N . - A 78 GLY CA . mod.= 1.290 id.= 1.476 dev= 0.186 sig.= 0.010 A 78 GLY CA . - A 78 GLY C . mod.= 1.678 id.= 1.519 dev= -0.159 sig.= 0.012 A 78 GLY C . - A 79 GLU N . mod.= 1.707 id.= 1.337 dev= -0.370 sig.= 0.011 A 79 GLU N . - A 79 GLU CA . mod.= 1.236 id.= 1.488 dev= 0.252 sig.= 0.011 A 79 GLU CA . - A 79 GLU CB . mod.= 1.690 id.= 1.530 dev= -0.160 sig.= 0.011 A 79 GLU CB . - A 79 GLU CG . mod.= 1.206 id.= 1.518 dev= 0.312 sig.= 0.015 A 79 GLU CD . - A 79 GLU OE1 . mod.= 1.606 id.= 1.247 dev= -0.359 sig.= 0.019 A 80 GLY CA . - A 80 GLY C . mod.= 1.979 id.= 1.519 dev= -0.460 sig.= 0.012 A 80 GLY C . - A 80 GLY O . mod.= 0.878 id.= 1.247 dev= 0.369 sig.= 0.019 A 81 HIS N . - A 81 HIS CA . mod.= 1.637 id.= 1.488 dev= -0.149 sig.= 0.010 A 81 HIS CA . - A 81 HIS C . mod.= 1.334 id.= 1.533 dev= 0.199 sig.= 0.011 A 81 HIS CG . - A 81 HIS ND1 . mod.= 1.556 id.= 1.380 dev= -0.176 sig.= 0.016 A 81 HIS CG . - A 81 HIS CD2 . mod.= 1.051 id.= 1.350 dev= 0.299 sig.= 0.011 A 81 HIS ND1 . - A 81 HIS CE1 . mod.= 1.088 id.= 1.318 dev= 0.230 sig.= 0.013 A 81 HIS C . - A 81 HIS O . mod.= 1.584 id.= 1.247 dev= -0.337 sig.= 0.019 A 81 HIS C . - A 82 GLY N . mod.= 1.220 id.= 1.337 dev= 0.117 sig.= 0.011 A 82 GLY N . - A 82 GLY CA . mod.= 1.724 id.= 1.476 dev= -0.248 sig.= 0.010 A 82 GLY CA . - A 82 GLY C . mod.= 1.787 id.= 1.519 dev= -0.268 sig.= 0.012 A 83 SER N . - A 83 SER CA . mod.= 1.300 id.= 1.487 dev= 0.187 sig.= 0.010 A 83 SER CA . - A 83 SER C . mod.= 1.197 id.= 1.533 dev= 0.336 sig.= 0.011 A 83 SER CB . - A 83 SER OG . mod.= 1.196 id.= 1.420 dev= 0.224 sig.= 0.014 A 83 SER C . - A 83 SER O . mod.= 1.543 id.= 1.247 dev= -0.296 sig.= 0.019 A 84 SER N . - A 84 SER CA . mod.= 1.681 id.= 1.487 dev= -0.194 sig.= 0.010 A 84 SER CA . - A 84 SER C . mod.= 1.053 id.= 1.533 dev= 0.480 sig.= 0.011 A 85 ILE N . - A 85 ILE CA . mod.= 1.290 id.= 1.494 dev= 0.204 sig.= 0.010 A 85 ILE CA . - A 85 ILE CB . mod.= 1.744 id.= 1.542 dev= -0.202 sig.= 0.011 A 85 ILE CA . - A 85 ILE C . mod.= 2.015 id.= 1.533 dev= -0.482 sig.= 0.011 A 85 ILE CB . - A 85 ILE CG2 . mod.= 1.810 id.= 1.521 dev= -0.289 sig.= 0.014 A 85 ILE C . - A 85 ILE O . mod.= 1.021 id.= 1.247 dev= 0.226 sig.= 0.019 A 86 HIS N . - A 86 HIS CA . mod.= 1.661 id.= 1.488 dev= -0.173 sig.= 0.010 A 86 HIS CA . - A 86 HIS C . mod.= 1.664 id.= 1.533 dev= -0.131 sig.= 0.011 A 86 HIS CB . - A 86 HIS CG . mod.= 1.342 id.= 1.492 dev= 0.150 sig.= 0.011 A 86 HIS CG . - A 86 HIS CD2 . mod.= 1.174 id.= 1.350 dev= 0.176 sig.= 0.011 A 86 HIS CE1 . - A 86 HIS NE2 . mod.= 1.621 id.= 1.341 dev= -0.280 sig.= 0.020 A 86 HIS NE2 . - A 86 HIS CD2 . mod.= 1.813 id.= 1.369 dev= -0.444 sig.= 0.014 A 86 HIS C . - A 87 ASP N . mod.= 0.879 id.= 1.337 dev= 0.458 sig.= 0.011 A 87 ASP N . - A 87 ASP CA . mod.= 1.780 id.= 1.488 dev= -0.292 sig.= 0.010 A 87 ASP CA . - A 87 ASP CB . mod.= 1.774 id.= 1.531 dev= -0.243 sig.= 0.011 A 87 ASP CB . - A 87 ASP CG . mod.= 1.342 id.= 1.519 dev= 0.177 sig.= 0.012 A 88 HIS CA . - A 88 HIS CB . mod.= 2.030 id.= 1.535 dev= -0.495 sig.= 0.013 A 88 HIS CB . - A 88 HIS CG . mod.= 1.296 id.= 1.492 dev= 0.196 sig.= 0.011 A 88 HIS CG . - A 88 HIS ND1 . mod.= 1.741 id.= 1.380 dev= -0.361 sig.= 0.016 A 88 HIS CG . - A 88 HIS CD2 . mod.= 1.824 id.= 1.350 dev= -0.474 sig.= 0.011 A 88 HIS ND1 . - A 88 HIS CE1 . mod.= 0.915 id.= 1.318 dev= 0.403 sig.= 0.013 A 88 HIS CE1 . - A 88 HIS NE2 . mod.= 1.662 id.= 1.341 dev= -0.321 sig.= 0.020 A 88 HIS NE2 . - A 88 HIS CD2 . mod.= 1.087 id.= 1.369 dev= 0.282 sig.= 0.014 A 88 HIS C . - A 89 THR N . mod.= 1.551 id.= 1.337 dev= -0.214 sig.= 0.011 A 89 THR CA . - A 89 THR CB . mod.= 1.957 id.= 1.534 dev= -0.423 sig.= 0.010 A 89 THR CA . - A 89 THR C . mod.= 1.302 id.= 1.533 dev= 0.231 sig.= 0.011 A 89 THR C . - A 89 THR O . mod.= 1.548 id.= 1.247 dev= -0.301 sig.= 0.019 A 90 ASP N . - A 90 ASP CA . mod.= 1.779 id.= 1.488 dev= -0.291 sig.= 0.010 A 90 ASP CA . - A 90 ASP CB . mod.= 1.316 id.= 1.531 dev= 0.215 sig.= 0.011 A 90 ASP C . - A 91 SER N . mod.= 1.663 id.= 1.337 dev= -0.326 sig.= 0.011 A 91 SER CA . - A 91 SER C . mod.= 1.738 id.= 1.533 dev= -0.205 sig.= 0.011 A 91 SER CB . - A 91 SER OG . mod.= 1.271 id.= 1.420 dev= 0.149 sig.= 0.014 A 92 HIS N . - A 92 HIS CA . mod.= 1.305 id.= 1.488 dev= 0.183 sig.= 0.010 A 92 HIS CA . - A 92 HIS CB . mod.= 1.175 id.= 1.535 dev= 0.360 sig.= 0.013 A 92 HIS CA . - A 92 HIS C . mod.= 1.663 id.= 1.533 dev= -0.130 sig.= 0.011 A 92 HIS CG . - A 92 HIS CD2 . mod.= 1.601 id.= 1.350 dev= -0.251 sig.= 0.011 A 92 HIS NE2 . - A 92 HIS CD2 . mod.= 1.543 id.= 1.369 dev= -0.174 sig.= 0.014 A 92 HIS C . - A 93 CYS N . mod.= 1.193 id.= 1.337 dev= 0.144 sig.= 0.011 A 93 CYS CA . - A 93 CYS CB . mod.= 1.379 id.= 1.524 dev= 0.145 sig.= 0.010 A 93 CYS CA . - A 93 CYS C . mod.= 1.787 id.= 1.533 dev= -0.254 sig.= 0.011 A 93 CYS CB . - A 93 CYS SG . mod.= 1.942 id.= 1.812 dev= -0.130 sig.= 0.010 A 93 CYS C . - A 93 CYS O . mod.= 0.904 id.= 1.247 dev= 0.343 sig.= 0.019 A 94 PHE N . - A 94 PHE CA . mod.= 1.609 id.= 1.487 dev= -0.122 sig.= 0.010 A 94 PHE CA . - A 94 PHE C . mod.= 1.744 id.= 1.533 dev= -0.211 sig.= 0.011 A 94 PHE CB . - A 94 PHE CG . mod.= 1.846 id.= 1.508 dev= -0.338 sig.= 0.010 A 94 PHE CG . - A 94 PHE CD2 . mod.= 1.658 id.= 1.385 dev= -0.273 sig.= 0.011 A 94 PHE CD1 . - A 94 PHE CE1 . mod.= 1.629 id.= 1.386 dev= -0.243 sig.= 0.010 A 94 PHE CZ . - A 94 PHE CE2 . mod.= 1.545 id.= 1.376 dev= -0.169 sig.= 0.012 A 94 PHE CD2 . - A 94 PHE CE2 . mod.= 1.523 id.= 1.386 dev= -0.137 sig.= 0.010 A 94 PHE C . - A 95 LEU N . mod.= 0.915 id.= 1.337 dev= 0.422 sig.= 0.011 A 95 LEU N . - A 95 LEU CA . mod.= 1.840 id.= 1.488 dev= -0.352 sig.= 0.011 A 95 LEU CA . - A 95 LEU CB . mod.= 1.398 id.= 1.532 dev= 0.134 sig.= 0.010 A 95 LEU CA . - A 95 LEU C . mod.= 1.754 id.= 1.533 dev= -0.221 sig.= 0.011 A 95 LEU CG . - A 95 LEU CD1 . mod.= 1.671 id.= 1.521 dev= -0.150 sig.= 0.015 A 95 LEU C . - A 96 LYS N . mod.= 1.196 id.= 1.337 dev= 0.141 sig.= 0.011 A 96 LYS CA . - A 96 LYS C . mod.= 1.381 id.= 1.533 dev= 0.152 sig.= 0.011 A 96 LYS CD . - A 96 LYS CE . mod.= 1.737 id.= 1.514 dev= -0.223 sig.= 0.012 A 96 LYS CE . - A 96 LYS NZ . mod.= 1.836 id.= 1.482 dev= -0.354 sig.= 0.012 A 96 LYS C . - A 97 LEU N . mod.= 1.592 id.= 1.337 dev= -0.255 sig.= 0.011 A 97 LEU CA . - A 97 LEU C . mod.= 1.669 id.= 1.533 dev= -0.136 sig.= 0.011 A 97 LEU CB . - A 97 LEU CG . mod.= 1.877 id.= 1.528 dev= -0.349 sig.= 0.011 A 97 LEU CG . - A 97 LEU CD1 . mod.= 1.332 id.= 1.521 dev= 0.189 sig.= 0.015 A 97 LEU C . - A 97 LEU O . mod.= 1.451 id.= 1.247 dev= -0.204 sig.= 0.019 A 98 LEU N . - A 98 LEU CA . mod.= 1.606 id.= 1.488 dev= -0.118 sig.= 0.011 A 98 LEU CA . - A 98 LEU CB . mod.= 1.639 id.= 1.532 dev= -0.107 sig.= 0.010 A 98 LEU CA . - A 98 LEU C . mod.= 1.326 id.= 1.533 dev= 0.207 sig.= 0.011 A 98 LEU C . - A 99 GLN N . mod.= 1.477 id.= 1.337 dev= -0.140 sig.= 0.011 A 99 GLN N . - A 99 GLN CA . mod.= 2.020 id.= 1.488 dev= -0.532 sig.= 0.011 A 99 GLN CA . - A 99 GLN CB . mod.= 1.259 id.= 1.530 dev= 0.271 sig.= 0.011 A 99 GLN CD . - A 99 GLN OE1 . mod.= 0.835 id.= 1.229 dev= 0.394 sig.= 0.012 A 99 GLN CD . - A 99 GLN NE2 . mod.= 1.667 id.= 1.323 dev= -0.344 sig.= 0.011 A 100 GLY N . - A 100 GLY CA . mod.= 1.620 id.= 1.476 dev= -0.144 sig.= 0.010 A 100 GLY C . - A 101 ASN N . mod.= 1.583 id.= 1.337 dev= -0.246 sig.= 0.011 A 101 ASN CA . - A 101 ASN CB . mod.= 1.287 id.= 1.531 dev= 0.244 sig.= 0.011 A 101 ASN CB . - A 101 ASN CG . mod.= 1.343 id.= 1.514 dev= 0.171 sig.= 0.010 A 101 ASN CG . - A 101 ASN OD1 . mod.= 1.381 id.= 1.229 dev= -0.152 sig.= 0.012 A 101 ASN CG . - A 101 ASN ND2 . mod.= 1.156 id.= 1.323 dev= 0.167 sig.= 0.011 A 101 ASN C . - A 101 ASN O . mod.= 0.828 id.= 1.247 dev= 0.419 sig.= 0.019 A 101 ASN C . - A 102 LEU N . mod.= 1.617 id.= 1.337 dev= -0.280 sig.= 0.011 A 102 LEU N . - A 102 LEU CA . mod.= 1.213 id.= 1.488 dev= 0.275 sig.= 0.011 A 102 LEU CA . - A 102 LEU CB . mod.= 1.637 id.= 1.532 dev= -0.105 sig.= 0.010 A 102 LEU CG . - A 102 LEU CD2 . mod.= 1.943 id.= 1.521 dev= -0.422 sig.= 0.015 A 103 LYS CA . - A 103 LYS CB . mod.= 1.202 id.= 1.532 dev= 0.330 sig.= 0.010 A 103 LYS CA . - A 103 LYS C . mod.= 2.008 id.= 1.533 dev= -0.475 sig.= 0.011 A 103 LYS CB . - A 103 LYS CG . mod.= 1.923 id.= 1.523 dev= -0.400 sig.= 0.012 A 103 LYS CD . - A 103 LYS CE . mod.= 1.315 id.= 1.514 dev= 0.199 sig.= 0.012 A 104 GLU CA . - A 104 GLU C . mod.= 1.755 id.= 1.533 dev= -0.222 sig.= 0.011 A 104 GLU CB . - A 104 GLU CG . mod.= 1.727 id.= 1.518 dev= -0.209 sig.= 0.015 A 104 GLU CG . - A 104 GLU CD . mod.= 1.293 id.= 1.519 dev= 0.226 sig.= 0.012 A 104 GLU CD . - A 104 GLU OE2 . mod.= 1.602 id.= 1.247 dev= -0.355 sig.= 0.019 A 104 GLU C . - A 105 THR N . mod.= 1.079 id.= 1.337 dev= 0.258 sig.= 0.011 A 105 THR CA . - A 105 THR C . mod.= 1.662 id.= 1.533 dev= -0.129 sig.= 0.011 A 105 THR CB . - A 105 THR CG2 . mod.= 1.197 id.= 1.513 dev= 0.316 sig.= 0.010 A 105 THR C . - A 106 LEU N . mod.= 1.590 id.= 1.337 dev= -0.253 sig.= 0.011 A 106 LEU N . - A 106 LEU CA . mod.= 1.334 id.= 1.488 dev= 0.154 sig.= 0.011 A 106 LEU CA . - A 106 LEU CB . mod.= 1.285 id.= 1.532 dev= 0.247 sig.= 0.010 A 106 LEU CA . - A 106 LEU C . mod.= 1.745 id.= 1.533 dev= -0.212 sig.= 0.011 A 106 LEU CG . - A 106 LEU CD1 . mod.= 1.199 id.= 1.521 dev= 0.322 sig.= 0.015 A 106 LEU CG . - A 106 LEU CD2 . mod.= 1.713 id.= 1.521 dev= -0.192 sig.= 0.015 A 106 LEU C . - A 107 PHE N . mod.= 1.459 id.= 1.337 dev= -0.122 sig.= 0.011 A 107 PHE N . - A 107 PHE CA . mod.= 1.596 id.= 1.487 dev= -0.109 sig.= 0.010 A 107 PHE CA . - A 107 PHE CB . mod.= 1.747 id.= 1.531 dev= -0.216 sig.= 0.010 A 107 PHE CA . - A 107 PHE C . mod.= 1.403 id.= 1.533 dev= 0.130 sig.= 0.011 A 107 PHE CG . - A 107 PHE CD1 . mod.= 1.550 id.= 1.385 dev= -0.165 sig.= 0.011 A 107 PHE CG . - A 107 PHE CD2 . mod.= 1.093 id.= 1.385 dev= 0.292 sig.= 0.011 A 107 PHE CD1 . - A 107 PHE CE1 . mod.= 1.060 id.= 1.386 dev= 0.326 sig.= 0.010 A 107 PHE CD2 . - A 107 PHE CE2 . mod.= 1.286 id.= 1.386 dev= 0.100 sig.= 0.010 A 107 PHE C . - A 108 ASP N . mod.= 1.616 id.= 1.337 dev= -0.279 sig.= 0.011 A 108 ASP N . - A 108 ASP CA . mod.= 1.335 id.= 1.488 dev= 0.153 sig.= 0.010 A 108 ASP CA . - A 108 ASP CB . mod.= 1.659 id.= 1.531 dev= -0.128 sig.= 0.011 A 108 ASP CA . - A 108 ASP C . mod.= 1.649 id.= 1.533 dev= -0.116 sig.= 0.011 A 108 ASP CG . - A 108 ASP OD1 . mod.= 1.489 id.= 1.247 dev= -0.242 sig.= 0.019 A 108 ASP CG . - A 108 ASP OD2 . mod.= 0.943 id.= 1.247 dev= 0.304 sig.= 0.019 A 108 ASP C . - A 108 ASP O . mod.= 1.470 id.= 1.247 dev= -0.223 sig.= 0.019 A 108 ASP C . - A 109 TRP N . mod.= 0.928 id.= 1.337 dev= 0.409 sig.= 0.011 A 109 TRP N . - A 109 TRP CA . mod.= 1.643 id.= 1.488 dev= -0.155 sig.= 0.010 A 109 TRP CA . - A 109 TRP CB . mod.= 1.134 id.= 1.534 dev= 0.400 sig.= 0.012 A 109 TRP CB . - A 109 TRP CG . mod.= 1.676 id.= 1.498 dev= -0.178 sig.= 0.010 A 109 TRP CG . - A 109 TRP CD1 . mod.= 1.145 id.= 1.365 dev= 0.220 sig.= 0.010 A 109 TRP CD1 . - A 109 TRP NE1 . mod.= 1.648 id.= 1.369 dev= -0.279 sig.= 0.010 A 109 TRP NE1 . - A 109 TRP CE2 . mod.= 1.153 id.= 1.370 dev= 0.217 sig.= 0.010 A 109 TRP CE2 . - A 109 TRP CD2 . mod.= 1.525 id.= 1.411 dev= -0.114 sig.= 0.010 A 109 TRP CD2 . - A 109 TRP CE3 . mod.= 1.961 id.= 1.399 dev= -0.562 sig.= 0.010 A 109 TRP CE3 . - A 109 TRP CZ3 . mod.= 1.483 id.= 1.377 dev= -0.106 sig.= 0.010 A 109 TRP C . - A 109 TRP O . mod.= 1.083 id.= 1.229 dev= 0.146 sig.= 0.012 A 110 PRO CA . - A 110 PRO CB . mod.= 1.874 id.= 1.534 dev= -0.340 sig.= 0.013 A 110 PRO CA . - A 110 PRO C . mod.= 1.673 id.= 1.536 dev= -0.137 sig.= 0.010 A 111 ASP CA . - A 111 ASP CB . mod.= 1.788 id.= 1.531 dev= -0.257 sig.= 0.011 A 111 ASP C . - A 111 ASP O . mod.= 1.836 id.= 1.247 dev= -0.589 sig.= 0.019 A 111 ASP C . - A 112 LYS N . mod.= 1.043 id.= 1.337 dev= 0.294 sig.= 0.011 A 112 LYS N . - A 112 LYS CA . mod.= 1.277 id.= 1.488 dev= 0.211 sig.= 0.011 A 112 LYS CA . - A 112 LYS CB . mod.= 1.771 id.= 1.532 dev= -0.239 sig.= 0.010 A 112 LYS CA . - A 112 LYS C . mod.= 1.892 id.= 1.533 dev= -0.359 sig.= 0.011 A 112 LYS CB . - A 112 LYS CG . mod.= 1.723 id.= 1.523 dev= -0.200 sig.= 0.012 A 112 LYS CD . - A 112 LYS CE . mod.= 1.667 id.= 1.514 dev= -0.153 sig.= 0.012 A 112 LYS C . - A 112 LYS O . mod.= 1.585 id.= 1.247 dev= -0.338 sig.= 0.019 A 113 LYS N . - A 113 LYS CA . mod.= 1.867 id.= 1.488 dev= -0.379 sig.= 0.011 A 113 LYS CA . - A 113 LYS CB . mod.= 1.410 id.= 1.532 dev= 0.122 sig.= 0.010 A 113 LYS CA . - A 113 LYS C . mod.= 1.369 id.= 1.533 dev= 0.164 sig.= 0.011 A 113 LYS CD . - A 113 LYS CE . mod.= 1.817 id.= 1.514 dev= -0.303 sig.= 0.012 A 113 LYS CE . - A 113 LYS NZ . mod.= 0.988 id.= 1.482 dev= 0.494 sig.= 0.012 A 113 LYS C . - A 114 SER N . mod.= 1.640 id.= 1.337 dev= -0.303 sig.= 0.011 A 114 SER N . - A 114 SER CA . mod.= 1.121 id.= 1.487 dev= 0.366 sig.= 0.010 A 115 ASN N . - A 115 ASN CA . mod.= 1.641 id.= 1.488 dev= -0.153 sig.= 0.010 A 115 ASN CA . - A 115 ASN CB . mod.= 1.196 id.= 1.531 dev= 0.335 sig.= 0.011 A 115 ASN CB . - A 115 ASN CG . mod.= 1.312 id.= 1.514 dev= 0.202 sig.= 0.010 A 115 ASN CG . - A 115 ASN OD1 . mod.= 1.437 id.= 1.229 dev= -0.208 sig.= 0.012 A 115 ASN CG . - A 115 ASN ND2 . mod.= 1.192 id.= 1.323 dev= 0.131 sig.= 0.011 A 116 GLU N . - A 116 GLU CA . mod.= 1.939 id.= 1.488 dev= -0.451 sig.= 0.011 A 116 GLU CA . - A 116 GLU CB . mod.= 1.824 id.= 1.530 dev= -0.294 sig.= 0.011 A 116 GLU CA . - A 116 GLU C . mod.= 1.254 id.= 1.533 dev= 0.279 sig.= 0.011 A 116 GLU CB . - A 116 GLU CG . mod.= 1.075 id.= 1.518 dev= 0.443 sig.= 0.015 A 116 GLU CG . - A 116 GLU CD . mod.= 1.901 id.= 1.519 dev= -0.382 sig.= 0.012 A 116 GLU CD . - A 116 GLU OE2 . mod.= 1.034 id.= 1.247 dev= 0.213 sig.= 0.019 A 116 GLU C . - A 117 MET N . mod.= 1.194 id.= 1.337 dev= 0.143 sig.= 0.011 A 117 MET CA . - A 117 MET CB . mod.= 1.418 id.= 1.532 dev= 0.114 sig.= 0.010 A 117 MET CA . - A 117 MET C . mod.= 1.709 id.= 1.533 dev= -0.176 sig.= 0.011 A 117 MET SD . - A 117 MET CE . mod.= 1.634 id.= 1.792 dev= 0.158 sig.= 0.010 A 117 MET C . - A 117 MET O . mod.= 1.473 id.= 1.247 dev= -0.226 sig.= 0.019 A 118 ILE N . - A 118 ILE CA . mod.= 1.220 id.= 1.494 dev= 0.274 sig.= 0.010 A 118 ILE CB . - A 118 ILE CG2 . mod.= 1.317 id.= 1.521 dev= 0.204 sig.= 0.014 A 118 ILE CG1 . - A 118 ILE CD1 . mod.= 1.740 id.= 1.511 dev= -0.229 sig.= 0.020 A 118 ILE C . - A 119 LYS N . mod.= 1.618 id.= 1.337 dev= -0.281 sig.= 0.011 A 119 LYS N . - A 119 LYS CA . mod.= 1.650 id.= 1.488 dev= -0.162 sig.= 0.011 A 119 LYS CA . - A 119 LYS CB . mod.= 1.264 id.= 1.532 dev= 0.268 sig.= 0.010 A 119 LYS CB . - A 119 LYS CG . mod.= 1.371 id.= 1.523 dev= 0.152 sig.= 0.012 A 119 LYS CD . - A 119 LYS CE . mod.= 1.375 id.= 1.514 dev= 0.139 sig.= 0.012 A 119 LYS C . - A 119 LYS O . mod.= 1.497 id.= 1.247 dev= -0.250 sig.= 0.019 A 119 LYS C . - A 120 LYS N . mod.= 0.955 id.= 1.337 dev= 0.382 sig.= 0.011 A 120 LYS CA . - A 120 LYS CB . mod.= 1.674 id.= 1.532 dev= -0.142 sig.= 0.010 A 120 LYS CB . - A 120 LYS CG . mod.= 1.353 id.= 1.523 dev= 0.170 sig.= 0.012 A 120 LYS CD . - A 120 LYS CE . mod.= 1.254 id.= 1.514 dev= 0.260 sig.= 0.012 A 120 LYS CE . - A 120 LYS NZ . mod.= 1.669 id.= 1.482 dev= -0.187 sig.= 0.012 A 120 LYS C . - A 121 SER N . mod.= 1.592 id.= 1.337 dev= -0.255 sig.= 0.011 A 121 SER CA . - A 121 SER CB . mod.= 1.739 id.= 1.507 dev= -0.232 sig.= 0.018 A 121 SER CB . - A 121 SER OG . mod.= 1.736 id.= 1.420 dev= -0.316 sig.= 0.014 A 121 SER C . - A 122 GLU N . mod.= 1.479 id.= 1.337 dev= -0.142 sig.= 0.011 A 122 GLU CA . - A 122 GLU CB . mod.= 1.762 id.= 1.530 dev= -0.232 sig.= 0.011 A 122 GLU CA . - A 122 GLU C . mod.= 1.138 id.= 1.533 dev= 0.395 sig.= 0.011 A 122 GLU CB . - A 122 GLU CG . mod.= 1.802 id.= 1.518 dev= -0.284 sig.= 0.015 A 122 GLU C . - A 122 GLU O . mod.= 1.487 id.= 1.247 dev= -0.240 sig.= 0.019 A 122 GLU C . - A 123 ARG N . mod.= 1.547 id.= 1.337 dev= -0.210 sig.= 0.011 A 123 ARG CA . - A 123 ARG CB . mod.= 1.766 id.= 1.532 dev= -0.234 sig.= 0.010 A 123 ARG CA . - A 123 ARG C . mod.= 1.735 id.= 1.533 dev= -0.202 sig.= 0.011 A 123 ARG CB . - A 123 ARG CG . mod.= 1.669 id.= 1.522 dev= -0.147 sig.= 0.010 A 123 ARG CZ . - A 123 ARG NH1 . mod.= 1.110 id.= 1.322 dev= 0.212 sig.= 0.010 A 123 ARG CZ . - A 123 ARG NH2 . mod.= 1.098 id.= 1.321 dev= 0.223 sig.= 0.011 A 123 ARG C . - A 123 ARG O . mod.= 0.945 id.= 1.247 dev= 0.302 sig.= 0.019 A 123 ARG C . - A 124 THR N . mod.= 1.670 id.= 1.337 dev= -0.333 sig.= 0.011 A 124 THR N . - A 124 THR CA . mod.= 1.323 id.= 1.488 dev= 0.165 sig.= 0.011 A 124 THR CA . - A 124 THR C . mod.= 1.759 id.= 1.533 dev= -0.226 sig.= 0.011 A 124 THR CB . - A 124 THR OG1 . mod.= 1.697 id.= 1.428 dev= -0.269 sig.= 0.010 A 124 THR CB . - A 124 THR CG2 . mod.= 1.297 id.= 1.513 dev= 0.216 sig.= 0.010 A 124 THR C . - A 124 THR O . mod.= 0.904 id.= 1.247 dev= 0.343 sig.= 0.019 A 124 THR C . - A 125 LEU N . mod.= 1.596 id.= 1.337 dev= -0.259 sig.= 0.011 A 125 LEU N . - A 125 LEU CA . mod.= 1.354 id.= 1.488 dev= 0.134 sig.= 0.011 A 125 LEU CA . - A 125 LEU CB . mod.= 1.944 id.= 1.532 dev= -0.412 sig.= 0.010 A 125 LEU CB . - A 125 LEU CG . mod.= 1.319 id.= 1.528 dev= 0.209 sig.= 0.011 A 125 LEU CG . - A 125 LEU CD1 . mod.= 1.721 id.= 1.521 dev= -0.200 sig.= 0.015 A 125 LEU C . - A 125 LEU O . mod.= 0.883 id.= 1.247 dev= 0.364 sig.= 0.019 A 126 ARG CA . - A 126 ARG CB . mod.= 1.632 id.= 1.532 dev= -0.100 sig.= 0.010 A 126 ARG CA . - A 126 ARG C . mod.= 1.708 id.= 1.533 dev= -0.175 sig.= 0.011 A 126 ARG CZ . - A 126 ARG NH1 . mod.= 1.144 id.= 1.322 dev= 0.178 sig.= 0.010 A 126 ARG CZ . - A 126 ARG NH2 . mod.= 1.584 id.= 1.321 dev= -0.263 sig.= 0.011 A 126 ARG C . - A 126 ARG O . mod.= 0.940 id.= 1.247 dev= 0.307 sig.= 0.019 A 126 ARG C . - A 127 GLU N . mod.= 1.221 id.= 1.337 dev= 0.116 sig.= 0.011 A 127 GLU N . - A 127 GLU CA . mod.= 1.303 id.= 1.488 dev= 0.185 sig.= 0.011 A 127 GLU CA . - A 127 GLU CB . mod.= 1.727 id.= 1.530 dev= -0.197 sig.= 0.011 A 127 GLU CA . - A 127 GLU C . mod.= 1.267 id.= 1.533 dev= 0.266 sig.= 0.011 A 127 GLU CD . - A 127 GLU OE1 . mod.= 1.678 id.= 1.247 dev= -0.431 sig.= 0.019 A 127 GLU C . - A 128 ASN N . mod.= 1.571 id.= 1.337 dev= -0.234 sig.= 0.011 A 128 ASN N . - A 128 ASN CA . mod.= 1.322 id.= 1.488 dev= 0.166 sig.= 0.010 A 128 ASN CB . - A 128 ASN CG . mod.= 1.348 id.= 1.514 dev= 0.166 sig.= 0.010 A 128 ASN C . - A 128 ASN O . mod.= 1.572 id.= 1.247 dev= -0.325 sig.= 0.019 A 129 GLN N . - A 129 GLN CA . mod.= 1.645 id.= 1.488 dev= -0.157 sig.= 0.011 A 129 GLN CA . - A 129 GLN CB . mod.= 1.218 id.= 1.530 dev= 0.312 sig.= 0.011 A 129 GLN CA . - A 129 GLN C . mod.= 1.906 id.= 1.533 dev= -0.373 sig.= 0.011 A 129 GLN CG . - A 129 GLN CD . mod.= 1.745 id.= 1.509 dev= -0.236 sig.= 0.010 A 129 GLN CD . - A 129 GLN NE2 . mod.= 1.061 id.= 1.323 dev= 0.262 sig.= 0.011 A 129 GLN C . - A 129 GLN O . mod.= 1.034 id.= 1.247 dev= 0.213 sig.= 0.019 A 130 CYS N . - A 130 CYS CA . mod.= 1.724 id.= 1.488 dev= -0.236 sig.= 0.011 A 130 CYS CA . - A 130 CYS CB . mod.= 1.317 id.= 1.524 dev= 0.207 sig.= 0.010 A 130 CYS CB . - A 130 CYS SG . mod.= 1.971 id.= 1.812 dev= -0.159 sig.= 0.010 A 131 ALA N . - A 131 ALA CA . mod.= 1.377 id.= 1.482 dev= 0.105 sig.= 0.010 A 131 ALA CA . - A 131 ALA C . mod.= 1.728 id.= 1.533 dev= -0.195 sig.= 0.011 A 131 ALA C . - A 132 TYR N . mod.= 1.579 id.= 1.337 dev= -0.242 sig.= 0.011 A 132 TYR N . - A 132 TYR CA . mod.= 1.801 id.= 1.487 dev= -0.314 sig.= 0.010 A 132 TYR CA . - A 132 TYR CB . mod.= 1.333 id.= 1.531 dev= 0.198 sig.= 0.010 A 132 TYR CA . - A 132 TYR C . mod.= 1.750 id.= 1.533 dev= -0.217 sig.= 0.011 A 132 TYR CB . - A 132 TYR CG . mod.= 1.665 id.= 1.508 dev= -0.157 sig.= 0.010 A 132 TYR CG . - A 132 TYR CD1 . mod.= 1.249 id.= 1.385 dev= 0.136 sig.= 0.011 A 132 TYR CG . - A 132 TYR CD2 . mod.= 1.155 id.= 1.385 dev= 0.230 sig.= 0.011 A 132 TYR CZ . - A 132 TYR OH . mod.= 1.497 id.= 1.365 dev= -0.132 sig.= 0.012 A 133 ILE N . - A 133 ILE CA . mod.= 1.349 id.= 1.494 dev= 0.145 sig.= 0.010 A 133 ILE CA . - A 133 ILE CB . mod.= 2.001 id.= 1.542 dev= -0.459 sig.= 0.011 A 133 ILE CA . - A 133 ILE C . mod.= 1.062 id.= 1.533 dev= 0.471 sig.= 0.011 A 133 ILE CB . - A 133 ILE CG1 . mod.= 1.639 id.= 1.531 dev= -0.108 sig.= 0.010 A 133 ILE CB . - A 133 ILE CG2 . mod.= 1.185 id.= 1.521 dev= 0.336 sig.= 0.014 A 134 ASN N . - A 134 ASN CA . mod.= 1.728 id.= 1.488 dev= -0.240 sig.= 0.010 A 134 ASN CA . - A 134 ASN CB . mod.= 1.208 id.= 1.531 dev= 0.323 sig.= 0.011 A 134 ASN CA . - A 134 ASN C . mod.= 1.649 id.= 1.533 dev= -0.116 sig.= 0.011 A 134 ASN CG . - A 134 ASN OD1 . mod.= 0.794 id.= 1.229 dev= 0.435 sig.= 0.012 A 134 ASN CG . - A 134 ASN ND2 . mod.= 1.723 id.= 1.323 dev= -0.400 sig.= 0.011 A 134 ASN C . - A 135 ASP N . mod.= 1.136 id.= 1.337 dev= 0.201 sig.= 0.011 A 135 ASP CA . - A 135 ASP CB . mod.= 1.692 id.= 1.531 dev= -0.161 sig.= 0.011 A 135 ASP CA . - A 135 ASP C . mod.= 1.278 id.= 1.533 dev= 0.255 sig.= 0.011 A 135 ASP CB . - A 135 ASP CG . mod.= 1.292 id.= 1.519 dev= 0.227 sig.= 0.012 A 135 ASP C . - A 135 ASP O . mod.= 1.465 id.= 1.247 dev= -0.218 sig.= 0.019 A 136 SER N . - A 136 SER CA . mod.= 1.316 id.= 1.487 dev= 0.171 sig.= 0.010 A 136 SER CA . - A 136 SER C . mod.= 1.312 id.= 1.533 dev= 0.221 sig.= 0.011 A 136 SER C . - A 136 SER O . mod.= 1.016 id.= 1.247 dev= 0.231 sig.= 0.019 A 137 ILE N . - A 137 ILE CA . mod.= 1.766 id.= 1.494 dev= -0.272 sig.= 0.010 A 137 ILE CA . - A 137 ILE CB . mod.= 1.388 id.= 1.542 dev= 0.154 sig.= 0.011 A 137 ILE CG1 . - A 137 ILE CD1 . mod.= 1.303 id.= 1.511 dev= 0.208 sig.= 0.020 A 137 ILE C . - A 138 GLY N . mod.= 1.023 id.= 1.337 dev= 0.314 sig.= 0.011 A 138 GLY N . - A 138 GLY CA . mod.= 1.647 id.= 1.476 dev= -0.171 sig.= 0.010 A 138 GLY CA . - A 138 GLY C . mod.= 1.774 id.= 1.519 dev= -0.255 sig.= 0.012 A 138 GLY C . - A 138 GLY O . mod.= 1.482 id.= 1.247 dev= -0.235 sig.= 0.019 A 138 GLY C . - A 139 LEU N . mod.= 1.089 id.= 1.337 dev= 0.248 sig.= 0.011 A 139 LEU N . - A 139 LEU CA . mod.= 1.637 id.= 1.488 dev= -0.149 sig.= 0.011 A 139 LEU CA . - A 139 LEU C . mod.= 1.266 id.= 1.533 dev= 0.267 sig.= 0.011 A 139 LEU CB . - A 139 LEU CG . mod.= 1.853 id.= 1.528 dev= -0.325 sig.= 0.011 A 139 LEU CG . - A 139 LEU CD1 . mod.= 1.747 id.= 1.521 dev= -0.226 sig.= 0.015 A 139 LEU CG . - A 139 LEU CD2 . mod.= 1.339 id.= 1.521 dev= 0.182 sig.= 0.015 A 140 HIS N . - A 140 HIS CA . mod.= 1.934 id.= 1.488 dev= -0.446 sig.= 0.010 A 140 HIS CB . - A 140 HIS CG . mod.= 1.612 id.= 1.492 dev= -0.120 sig.= 0.011 A 140 HIS CG . - A 140 HIS CD2 . mod.= 1.228 id.= 1.350 dev= 0.122 sig.= 0.011 A 140 HIS ND1 . - A 140 HIS CE1 . mod.= 1.525 id.= 1.318 dev= -0.207 sig.= 0.013 A 140 HIS C . - A 141 ARG N . mod.= 1.490 id.= 1.337 dev= -0.153 sig.= 0.011 A 141 ARG N . - A 141 ARG CA . mod.= 1.776 id.= 1.488 dev= -0.288 sig.= 0.011 A 141 ARG CA . - A 141 ARG C . mod.= 1.761 id.= 1.533 dev= -0.228 sig.= 0.011 A 141 ARG CB . - A 141 ARG CG . mod.= 1.279 id.= 1.522 dev= 0.243 sig.= 0.010 A 141 ARG CG . - A 141 ARG CD . mod.= 1.701 id.= 1.517 dev= -0.184 sig.= 0.015 A 141 ARG CD . - A 141 ARG NE . mod.= 1.000 id.= 1.456 dev= 0.456 sig.= 0.014 A 141 ARG CZ . - A 141 ARG NH1 . mod.= 1.668 id.= 1.322 dev= -0.346 sig.= 0.010 A 141 ARG CZ . - A 141 ARG NH2 . mod.= 1.531 id.= 1.321 dev= -0.210 sig.= 0.011 A 141 ARG C . - A 142 VAL N . mod.= 1.570 id.= 1.337 dev= -0.233 sig.= 0.011 A 142 VAL N . - A 142 VAL CA . mod.= 1.629 id.= 1.494 dev= -0.135 sig.= 0.010 A 142 VAL CA . - A 142 VAL CB . mod.= 1.373 id.= 1.541 dev= 0.168 sig.= 0.010 A 142 VAL CB . - A 142 VAL CG1 . mod.= 1.747 id.= 1.521 dev= -0.226 sig.= 0.014 A 142 VAL C . - A 142 VAL O . mod.= 1.447 id.= 1.247 dev= -0.200 sig.= 0.019 A 143 GLU CG . - A 143 GLU CD . mod.= 1.930 id.= 1.519 dev= -0.411 sig.= 0.012 A 143 GLU CD . - A 143 GLU OE1 . mod.= 1.039 id.= 1.247 dev= 0.208 sig.= 0.019 A 143 GLU C . - A 144 ASN N . mod.= 1.204 id.= 1.337 dev= 0.133 sig.= 0.011 A 144 ASN N . - A 144 ASN CA . mod.= 1.653 id.= 1.488 dev= -0.165 sig.= 0.010 A 144 ASN CA . - A 144 ASN CB . mod.= 1.760 id.= 1.531 dev= -0.229 sig.= 0.011 A 144 ASN CA . - A 144 ASN C . mod.= 1.395 id.= 1.533 dev= 0.138 sig.= 0.011 A 144 ASN CG . - A 144 ASN OD1 . mod.= 1.564 id.= 1.229 dev= -0.335 sig.= 0.012 A 144 ASN C . - A 145 VAL N . mod.= 1.517 id.= 1.337 dev= -0.180 sig.= 0.011 A 145 VAL N . - A 145 VAL CA . mod.= 1.161 id.= 1.494 dev= 0.333 sig.= 0.010 A 145 VAL CA . - A 145 VAL CB . mod.= 1.436 id.= 1.541 dev= 0.105 sig.= 0.010 A 145 VAL CB . - A 145 VAL CG2 . mod.= 1.786 id.= 1.521 dev= -0.265 sig.= 0.014 A 145 VAL C . - A 146 SER N . mod.= 1.496 id.= 1.337 dev= -0.159 sig.= 0.011 A 146 SER N . - A 146 SER CA . mod.= 1.375 id.= 1.487 dev= 0.112 sig.= 0.010 A 146 SER CB . - A 146 SER OG . mod.= 1.656 id.= 1.420 dev= -0.236 sig.= 0.014 A 147 HIS N . - A 147 HIS CA . mod.= 1.632 id.= 1.488 dev= -0.144 sig.= 0.010 A 147 HIS CA . - A 147 HIS C . mod.= 1.411 id.= 1.533 dev= 0.122 sig.= 0.011 A 147 HIS CG . - A 147 HIS ND1 . mod.= 1.625 id.= 1.380 dev= -0.245 sig.= 0.016 A 147 HIS ND1 . - A 147 HIS CE1 . mod.= 1.656 id.= 1.318 dev= -0.338 sig.= 0.013 A 147 HIS CE1 . - A 147 HIS NE2 . mod.= 1.055 id.= 1.341 dev= 0.286 sig.= 0.020 A 147 HIS C . - A 147 HIS O . mod.= 1.517 id.= 1.247 dev= -0.270 sig.= 0.019 A 147 HIS C . - A 148 THR N . mod.= 1.129 id.= 1.337 dev= 0.208 sig.= 0.011 A 148 THR CA . - A 148 THR CB . mod.= 1.163 id.= 1.534 dev= 0.371 sig.= 0.010 A 148 THR CA . - A 148 THR C . mod.= 1.895 id.= 1.533 dev= -0.362 sig.= 0.011 A 148 THR CB . - A 148 THR OG1 . mod.= 1.556 id.= 1.428 dev= -0.128 sig.= 0.010 A 148 THR CB . - A 148 THR CG2 . mod.= 1.892 id.= 1.513 dev= -0.379 sig.= 0.010 A 148 THR C . - A 149 GLU N . mod.= 1.213 id.= 1.337 dev= 0.124 sig.= 0.011 A 149 GLU CA . - A 149 GLU CB . mod.= 1.369 id.= 1.530 dev= 0.161 sig.= 0.011 A 149 GLU CB . - A 149 GLU CG . mod.= 1.332 id.= 1.518 dev= 0.186 sig.= 0.015 A 149 GLU CD . - A 149 GLU OE1 . mod.= 1.478 id.= 1.247 dev= -0.231 sig.= 0.019 A 149 GLU CD . - A 149 GLU OE2 . mod.= 1.478 id.= 1.247 dev= -0.231 sig.= 0.019 A 149 GLU C . - A 149 GLU O . mod.= 1.411 id.= 1.229 dev= -0.182 sig.= 0.012 A 149 GLU C . - A 150 PRO N . mod.= 1.455 id.= 1.352 dev= -0.103 sig.= 0.010 A 150 PRO N . - A 150 PRO CA . mod.= 1.195 id.= 1.464 dev= 0.269 sig.= 0.010 A 150 PRO N . - A 150 PRO CD . mod.= 0.980 id.= 1.473 dev= 0.493 sig.= 0.011 A 150 PRO CA . - A 150 PRO CB . mod.= 2.041 id.= 1.534 dev= -0.507 sig.= 0.013 A 150 PRO CA . - A 150 PRO C . mod.= 1.648 id.= 1.536 dev= -0.112 sig.= 0.010 A 151 ALA N . - A 151 ALA CA . mod.= 1.673 id.= 1.482 dev= -0.191 sig.= 0.010 A 151 ALA CA . - A 151 ALA CB . mod.= 1.922 id.= 1.509 dev= -0.413 sig.= 0.014 A 151 ALA CA . - A 151 ALA C . mod.= 1.752 id.= 1.533 dev= -0.219 sig.= 0.011 A 151 ALA C . - A 151 ALA O . mod.= 1.026 id.= 1.247 dev= 0.221 sig.= 0.019 A 151 ALA C . - A 152 VAL N . mod.= 1.118 id.= 1.337 dev= 0.219 sig.= 0.011 A 152 VAL N . - A 152 VAL CA . mod.= 1.167 id.= 1.494 dev= 0.327 sig.= 0.010 A 152 VAL CA . - A 152 VAL CB . mod.= 1.241 id.= 1.541 dev= 0.300 sig.= 0.010 A 152 VAL CB . - A 152 VAL CG1 . mod.= 1.713 id.= 1.521 dev= -0.192 sig.= 0.014 A 152 VAL C . - A 153 SER N . mod.= 1.599 id.= 1.337 dev= -0.262 sig.= 0.011 A 153 SER N . - A 153 SER CA . mod.= 1.265 id.= 1.487 dev= 0.222 sig.= 0.010 A 153 SER CA . - A 153 SER CB . mod.= 1.732 id.= 1.507 dev= -0.225 sig.= 0.018 A 153 SER CA . - A 153 SER C . mod.= 1.372 id.= 1.533 dev= 0.161 sig.= 0.011 A 153 SER CB . - A 153 SER OG . mod.= 1.589 id.= 1.420 dev= -0.169 sig.= 0.014 A 153 SER C . - A 154 LEU N . mod.= 1.733 id.= 1.337 dev= -0.396 sig.= 0.011 A 154 LEU N . - A 154 LEU CA . mod.= 1.295 id.= 1.488 dev= 0.193 sig.= 0.011 A 154 LEU CA . - A 154 LEU C . mod.= 1.177 id.= 1.533 dev= 0.356 sig.= 0.011 A 154 LEU CB . - A 154 LEU CG . mod.= 1.809 id.= 1.528 dev= -0.281 sig.= 0.011 A 154 LEU C . - A 154 LEU O . mod.= 1.527 id.= 1.247 dev= -0.280 sig.= 0.019 A 155 HIS N . - A 155 HIS CA . mod.= 1.783 id.= 1.488 dev= -0.295 sig.= 0.010 A 155 HIS CE1 . - A 155 HIS NE2 . mod.= 0.997 id.= 1.341 dev= 0.344 sig.= 0.020 A 155 HIS NE2 . - A 155 HIS CD2 . mod.= 1.659 id.= 1.369 dev= -0.290 sig.= 0.014 A 155 HIS C . - A 156 LEU N . mod.= 1.546 id.= 1.337 dev= -0.209 sig.= 0.011 A 156 LEU N . - A 156 LEU CA . mod.= 1.298 id.= 1.488 dev= 0.190 sig.= 0.011 A 156 LEU CB . - A 156 LEU CG . mod.= 1.310 id.= 1.528 dev= 0.218 sig.= 0.011 A 156 LEU CG . - A 156 LEU CD1 . mod.= 1.741 id.= 1.521 dev= -0.220 sig.= 0.015 A 156 LEU C . - A 156 LEU O . mod.= 1.497 id.= 1.247 dev= -0.250 sig.= 0.019 A 156 LEU C . - A 157 TYR N . mod.= 1.142 id.= 1.337 dev= 0.195 sig.= 0.011 A 157 TYR N . - A 157 TYR CA . mod.= 1.209 id.= 1.487 dev= 0.278 sig.= 0.010 A 157 TYR CA . - A 157 TYR CB . mod.= 1.806 id.= 1.531 dev= -0.275 sig.= 0.010 A 157 TYR CA . - A 157 TYR C . mod.= 1.415 id.= 1.533 dev= 0.118 sig.= 0.011 A 157 TYR CB . - A 157 TYR CG . mod.= 1.917 id.= 1.508 dev= -0.409 sig.= 0.010 A 157 TYR CG . - A 157 TYR CD1 . mod.= 1.228 id.= 1.385 dev= 0.157 sig.= 0.011 A 157 TYR CG . - A 157 TYR CD2 . mod.= 1.266 id.= 1.385 dev= 0.119 sig.= 0.011 A 157 TYR CZ . - A 157 TYR OH . mod.= 1.561 id.= 1.365 dev= -0.196 sig.= 0.012 A 157 TYR CZ . - A 157 TYR CE2 . mod.= 1.083 id.= 1.383 dev= 0.300 sig.= 0.010 A 157 TYR CE2 . - A 157 TYR CD2 . mod.= 1.267 id.= 1.385 dev= 0.118 sig.= 0.010 A 157 TYR C . - A 157 TYR O . mod.= 1.462 id.= 1.247 dev= -0.215 sig.= 0.019 A 158 SER CA . - A 158 SER C . mod.= 1.818 id.= 1.526 dev= -0.292 sig.= 0.010 A 158 SER CB . - A 158 SER OG . mod.= 1.270 id.= 1.420 dev= 0.150 sig.= 0.014 A 159 PRO N . - A 159 PRO CA . mod.= 1.231 id.= 1.464 dev= 0.233 sig.= 0.010 A 159 PRO CA . - A 159 PRO CB . mod.= 2.012 id.= 1.534 dev= -0.478 sig.= 0.013 A 159 PRO CA . - A 159 PRO C . mod.= 1.697 id.= 1.526 dev= -0.171 sig.= 0.010 A 159 PRO CG . - A 159 PRO CD . mod.= 1.772 id.= 1.515 dev= -0.257 sig.= 0.012 A 159 PRO C . - A 159 PRO O . mod.= 1.487 id.= 1.229 dev= -0.258 sig.= 0.012 A 159 PRO C . - A 160 PRO N . mod.= 1.062 id.= 1.352 dev= 0.290 sig.= 0.010 A 160 PRO N . - A 160 PRO CA . mod.= 1.568 id.= 1.464 dev= -0.104 sig.= 0.010 A 160 PRO CA . - A 160 PRO CB . mod.= 1.312 id.= 1.534 dev= 0.222 sig.= 0.013 A 160 PRO CA . - A 160 PRO C . mod.= 1.873 id.= 1.536 dev= -0.337 sig.= 0.010 A 161 PHE CA . - A 161 PHE CB . mod.= 1.282 id.= 1.531 dev= 0.249 sig.= 0.010 A 161 PHE CB . - A 161 PHE CG . mod.= 1.186 id.= 1.508 dev= 0.322 sig.= 0.010 A 161 PHE CG . - A 161 PHE CD2 . mod.= 1.715 id.= 1.385 dev= -0.330 sig.= 0.011 A 161 PHE CD1 . - A 161 PHE CE1 . mod.= 1.537 id.= 1.386 dev= -0.151 sig.= 0.010 A 161 PHE CE1 . - A 161 PHE CZ . mod.= 1.577 id.= 1.376 dev= -0.201 sig.= 0.012 A 161 PHE C . - A 162 ASP N . mod.= 1.683 id.= 1.337 dev= -0.346 sig.= 0.011 A 162 ASP N . - A 162 ASP CA . mod.= 1.821 id.= 1.488 dev= -0.333 sig.= 0.010 A 162 ASP CA . - A 162 ASP CB . mod.= 1.785 id.= 1.531 dev= -0.254 sig.= 0.011 A 162 ASP CA . - A 162 ASP C . mod.= 1.708 id.= 1.533 dev= -0.175 sig.= 0.011 A 162 ASP CG . - A 162 ASP OD1 . mod.= 1.027 id.= 1.247 dev= 0.220 sig.= 0.019 A 162 ASP C . - A 163 THR N . mod.= 1.527 id.= 1.337 dev= -0.190 sig.= 0.011 A 163 THR N . - A 163 THR CA . mod.= 1.715 id.= 1.488 dev= -0.227 sig.= 0.011 A 163 THR CA . - A 163 THR CB . mod.= 1.664 id.= 1.534 dev= -0.130 sig.= 0.010 A 163 THR CA . - A 163 THR C . mod.= 1.768 id.= 1.533 dev= -0.235 sig.= 0.011 A 163 THR CB . - A 163 THR OG1 . mod.= 1.586 id.= 1.428 dev= -0.158 sig.= 0.010 A 163 THR CB . - A 163 THR CG2 . mod.= 1.373 id.= 1.513 dev= 0.140 sig.= 0.010 A 163 THR C . - A 164 CYS N . mod.= 0.953 id.= 1.337 dev= 0.384 sig.= 0.011 A 164 CYS CA . - A 164 CYS CB . mod.= 1.808 id.= 1.524 dev= -0.284 sig.= 0.010 A 164 CYS CB . - A 164 CYS SG . mod.= 1.620 id.= 1.812 dev= 0.192 sig.= 0.010 A 165 HIS N . - A 165 HIS CA . mod.= 1.100 id.= 1.488 dev= 0.388 sig.= 0.010 A 165 HIS CB . - A 165 HIS CG . mod.= 1.215 id.= 1.492 dev= 0.277 sig.= 0.011 A 165 HIS CG . - A 165 HIS CD2 . mod.= 1.676 id.= 1.350 dev= -0.326 sig.= 0.011 A 165 HIS C . - A 165 HIS O . mod.= 1.646 id.= 1.247 dev= -0.399 sig.= 0.019 A 165 HIS C . - A 166 ALA N . mod.= 1.578 id.= 1.337 dev= -0.241 sig.= 0.011 A 166 ALA CA . - A 166 ALA CB . mod.= 1.310 id.= 1.509 dev= 0.199 sig.= 0.014 A 166 ALA CA . - A 166 ALA C . mod.= 1.768 id.= 1.533 dev= -0.235 sig.= 0.011 A 166 ALA C . - A 166 ALA O . mod.= 0.969 id.= 1.247 dev= 0.278 sig.= 0.019 A 166 ALA C . - A 167 PHE N . mod.= 1.452 id.= 1.337 dev= -0.115 sig.= 0.011 A 167 PHE N . - A 167 PHE CA . mod.= 1.773 id.= 1.487 dev= -0.286 sig.= 0.010 A 167 PHE CA . - A 167 PHE CB . mod.= 1.708 id.= 1.531 dev= -0.177 sig.= 0.010 A 167 PHE CA . - A 167 PHE C . mod.= 1.284 id.= 1.533 dev= 0.249 sig.= 0.011 A 167 PHE CB . - A 167 PHE CG . mod.= 1.828 id.= 1.508 dev= -0.320 sig.= 0.010 A 167 PHE CG . - A 167 PHE CD1 . mod.= 1.160 id.= 1.385 dev= 0.225 sig.= 0.011 A 167 PHE CG . - A 167 PHE CD2 . mod.= 1.496 id.= 1.385 dev= -0.111 sig.= 0.011 A 167 PHE CD2 . - A 167 PHE CE2 . mod.= 1.702 id.= 1.386 dev= -0.316 sig.= 0.010 A 167 PHE C . - A 168 ASP N . mod.= 1.568 id.= 1.337 dev= -0.231 sig.= 0.011 A 168 ASP N . - A 168 ASP CA . mod.= 1.272 id.= 1.488 dev= 0.216 sig.= 0.010 A 168 ASP CA . - A 168 ASP C . mod.= 1.707 id.= 1.533 dev= -0.174 sig.= 0.011 A 168 ASP CB . - A 168 ASP CG . mod.= 1.912 id.= 1.519 dev= -0.393 sig.= 0.012 A 168 ASP C . - A 168 ASP O . mod.= 1.479 id.= 1.247 dev= -0.232 sig.= 0.019 A 168 ASP C . - A 169 GLN N . mod.= 1.223 id.= 1.337 dev= 0.114 sig.= 0.011 A 169 GLN CA . - A 169 GLN CB . mod.= 1.688 id.= 1.530 dev= -0.158 sig.= 0.011 A 169 GLN CD . - A 169 GLN OE1 . mod.= 0.974 id.= 1.229 dev= 0.255 sig.= 0.012 A 169 GLN CD . - A 169 GLN NE2 . mod.= 1.801 id.= 1.323 dev= -0.478 sig.= 0.011 A 169 GLN C . - A 170 ARG N . mod.= 0.900 id.= 1.337 dev= 0.437 sig.= 0.011 A 170 ARG CD . - A 170 ARG NE . mod.= 1.774 id.= 1.456 dev= -0.318 sig.= 0.014 A 170 ARG NE . - A 170 ARG CZ . mod.= 1.186 id.= 1.328 dev= 0.142 sig.= 0.013 A 170 ARG C . - A 170 ARG O . mod.= 0.929 id.= 1.247 dev= 0.318 sig.= 0.019 A 170 ARG C . - A 171 THR N . mod.= 1.715 id.= 1.337 dev= -0.378 sig.= 0.011 A 171 THR N . - A 171 THR CA . mod.= 1.271 id.= 1.488 dev= 0.217 sig.= 0.011 A 171 THR CA . - A 171 THR CB . mod.= 1.812 id.= 1.534 dev= -0.278 sig.= 0.010 A 171 THR CA . - A 171 THR C . mod.= 1.192 id.= 1.533 dev= 0.341 sig.= 0.011 A 171 THR CB . - A 171 THR OG1 . mod.= 1.552 id.= 1.428 dev= -0.124 sig.= 0.010 A 171 THR CB . - A 171 THR CG2 . mod.= 1.686 id.= 1.513 dev= -0.173 sig.= 0.010 A 171 THR C . - A 171 THR O . mod.= 0.986 id.= 1.247 dev= 0.261 sig.= 0.019 A 172 GLY N . - A 172 GLY CA . mod.= 1.089 id.= 1.476 dev= 0.387 sig.= 0.010 A 173 HIS CA . - A 173 HIS C . mod.= 1.978 id.= 1.533 dev= -0.445 sig.= 0.011 A 173 HIS CG . - A 173 HIS ND1 . mod.= 1.219 id.= 1.380 dev= 0.161 sig.= 0.016 A 173 HIS CG . - A 173 HIS CD2 . mod.= 1.682 id.= 1.350 dev= -0.332 sig.= 0.011 A 173 HIS ND1 . - A 173 HIS CE1 . mod.= 1.069 id.= 1.318 dev= 0.249 sig.= 0.013 A 174 LYS N . - A 174 LYS CA . mod.= 1.897 id.= 1.488 dev= -0.409 sig.= 0.011 A 174 LYS CA . - A 174 LYS CB . mod.= 1.686 id.= 1.532 dev= -0.154 sig.= 0.010 A 174 LYS CD . - A 174 LYS CE . mod.= 2.000 id.= 1.514 dev= -0.486 sig.= 0.012 A 174 LYS CE . - A 174 LYS NZ . mod.= 1.038 id.= 1.482 dev= 0.444 sig.= 0.012 A 174 LYS C . - A 175 ASN N . mod.= 1.214 id.= 1.337 dev= 0.123 sig.= 0.011 A 175 ASN CA . - A 175 ASN C . mod.= 1.930 id.= 1.533 dev= -0.397 sig.= 0.011 A 175 ASN CB . - A 175 ASN CG . mod.= 1.403 id.= 1.514 dev= 0.111 sig.= 0.010 A 175 ASN CG . - A 175 ASN OD1 . mod.= 0.946 id.= 1.229 dev= 0.283 sig.= 0.012 A 175 ASN CG . - A 175 ASN ND2 . mod.= 1.755 id.= 1.323 dev= -0.432 sig.= 0.011 A 176 LYS CA . - A 176 LYS CB . mod.= 1.742 id.= 1.532 dev= -0.210 sig.= 0.010 A 176 LYS CB . - A 176 LYS CG . mod.= 1.317 id.= 1.523 dev= 0.206 sig.= 0.012 A 176 LYS C . - A 177 VAL N . mod.= 1.559 id.= 1.337 dev= -0.222 sig.= 0.011 A 177 VAL CB . - A 177 VAL CG1 . mod.= 1.237 id.= 1.521 dev= 0.284 sig.= 0.014 A 177 VAL C . - A 177 VAL O . mod.= 1.617 id.= 1.247 dev= -0.370 sig.= 0.019 A 177 VAL C . - A 178 THR N . mod.= 0.973 id.= 1.337 dev= 0.364 sig.= 0.011 A 178 THR CA . - A 178 THR CB . mod.= 1.928 id.= 1.534 dev= -0.394 sig.= 0.010 A 178 THR CA . - A 178 THR C . mod.= 1.141 id.= 1.533 dev= 0.392 sig.= 0.011 A 178 THR CB . - A 178 THR OG1 . mod.= 1.192 id.= 1.428 dev= 0.236 sig.= 0.010 A 178 THR CB . - A 178 THR CG2 . mod.= 1.772 id.= 1.513 dev= -0.259 sig.= 0.010 A 178 THR C . - A 179 MET N . mod.= 1.215 id.= 1.337 dev= 0.122 sig.= 0.011 A 179 MET CA . - A 179 MET CB . mod.= 1.389 id.= 1.532 dev= 0.143 sig.= 0.010 A 179 MET CA . - A 179 MET C . mod.= 1.859 id.= 1.533 dev= -0.326 sig.= 0.011 A 179 MET SD . - A 179 MET CE . mod.= 1.984 id.= 1.792 dev= -0.192 sig.= 0.010 A 180 THR N . - A 180 THR CA . mod.= 1.624 id.= 1.488 dev= -0.136 sig.= 0.011 A 180 THR CA . - A 180 THR CB . mod.= 1.418 id.= 1.534 dev= 0.116 sig.= 0.010 A 180 THR CA . - A 180 THR C . mod.= 1.343 id.= 1.533 dev= 0.190 sig.= 0.011 A 180 THR CB . - A 180 THR OG1 . mod.= 1.577 id.= 1.428 dev= -0.149 sig.= 0.010 A 180 THR CB . - A 180 THR CG2 . mod.= 1.258 id.= 1.513 dev= 0.255 sig.= 0.010 A 181 PHE CA . - A 181 PHE C . mod.= 1.860 id.= 1.533 dev= -0.327 sig.= 0.011 A 181 PHE CG . - A 181 PHE CD1 . mod.= 1.059 id.= 1.385 dev= 0.326 sig.= 0.011 A 181 PHE CD1 . - A 181 PHE CE1 . mod.= 1.559 id.= 1.386 dev= -0.173 sig.= 0.010 A 181 PHE CE1 . - A 181 PHE CZ . mod.= 1.207 id.= 1.376 dev= 0.169 sig.= 0.012 A 181 PHE CZ . - A 181 PHE CE2 . mod.= 1.750 id.= 1.376 dev= -0.374 sig.= 0.012 A 182 HIS CA . - A 182 HIS CB . mod.= 1.293 id.= 1.535 dev= 0.242 sig.= 0.013 A 182 HIS CA . - A 182 HIS C . mod.= 1.896 id.= 1.533 dev= -0.363 sig.= 0.011 A 182 HIS CG . - A 182 HIS CD2 . mod.= 1.626 id.= 1.350 dev= -0.276 sig.= 0.011 A 182 HIS NE2 . - A 182 HIS CD2 . mod.= 1.591 id.= 1.369 dev= -0.222 sig.= 0.014 A 182 HIS C . - A 182 HIS O . mod.= 1.601 id.= 1.247 dev= -0.354 sig.= 0.019 A 184 LYS CD . - A 184 LYS CE . mod.= 1.647 id.= 1.514 dev= -0.133 sig.= 0.012 A 184 LYS C . - A 184 LYS O . mod.= 1.039 id.= 1.247 dev= 0.208 sig.= 0.019 A 185 PHE CB . - A 185 PHE CG . mod.= 1.308 id.= 1.508 dev= 0.200 sig.= 0.010 A 185 PHE CG . - A 185 PHE CD2 . mod.= 1.514 id.= 1.385 dev= -0.129 sig.= 0.011 A 185 PHE CD1 . - A 185 PHE CE1 . mod.= 1.064 id.= 1.386 dev= 0.322 sig.= 0.010 A 185 PHE CE1 . - A 185 PHE CZ . mod.= 1.139 id.= 1.376 dev= 0.237 sig.= 0.012 A 185 PHE CD2 . - A 185 PHE CE2 . mod.= 1.593 id.= 1.386 dev= -0.207 sig.= 0.010 A 186 GLY N . - A 186 GLY CA . mod.= 1.122 id.= 1.476 dev= 0.354 sig.= 0.010 A 186 GLY CA . - A 186 GLY C . mod.= 1.837 id.= 1.519 dev= -0.318 sig.= 0.012 A 186 GLY C . - A 187 ILE N . mod.= 1.087 id.= 1.337 dev= 0.250 sig.= 0.011 A 187 ILE N . - A 187 ILE CA . mod.= 1.952 id.= 1.494 dev= -0.458 sig.= 0.010 A 187 ILE CA . - A 187 ILE CB . mod.= 1.258 id.= 1.542 dev= 0.284 sig.= 0.011 A 187 ILE CB . - A 187 ILE CG2 . mod.= 1.678 id.= 1.521 dev= -0.157 sig.= 0.014 A 187 ILE C . - A 188 ARG N . mod.= 1.533 id.= 1.337 dev= -0.196 sig.= 0.011 A 188 ARG N . - A 188 ARG CA . mod.= 1.088 id.= 1.488 dev= 0.400 sig.= 0.011 A 188 ARG CA . - A 188 ARG CB . mod.= 1.902 id.= 1.532 dev= -0.370 sig.= 0.010 A 188 ARG CB . - A 188 ARG CG . mod.= 1.210 id.= 1.522 dev= 0.312 sig.= 0.010 A 188 ARG CG . - A 188 ARG CD . mod.= 1.707 id.= 1.517 dev= -0.190 sig.= 0.015 A 188 ARG CZ . - A 188 ARG NH1 . mod.= 1.594 id.= 1.322 dev= -0.272 sig.= 0.010 A 188 ARG CZ . - A 188 ARG NH2 . mod.= 1.479 id.= 1.321 dev= -0.158 sig.= 0.011 A 188 ARG C . - A 189 THR N . mod.= 1.118 id.= 1.337 dev= 0.219 sig.= 0.011 A 189 THR N . - A 189 THR CA . mod.= 1.770 id.= 1.488 dev= -0.282 sig.= 0.011 A 189 THR CA . - A 189 THR C . mod.= 1.388 id.= 1.526 dev= 0.138 sig.= 0.010 A 189 THR CB . - A 189 THR CG2 . mod.= 1.841 id.= 1.513 dev= -0.328 sig.= 0.010 A 189 THR C . - A 190 PRO N . mod.= 1.562 id.= 1.352 dev= -0.210 sig.= 0.010 A 190 PRO N . - A 190 PRO CA . mod.= 1.214 id.= 1.464 dev= 0.250 sig.= 0.010 A 190 PRO N . - A 190 PRO CD . mod.= 1.768 id.= 1.473 dev= -0.295 sig.= 0.011 A 190 PRO CA . - A 190 PRO CB . mod.= 1.837 id.= 1.534 dev= -0.303 sig.= 0.013 A 190 PRO CB . - A 190 PRO CG . mod.= 1.753 id.= 1.508 dev= -0.245 sig.= 0.020 A 190 PRO CG . - A 190 PRO CD . mod.= 1.330 id.= 1.515 dev= 0.185 sig.= 0.012 A 901 2CO N . - A 901 2CO CA . mod.= 1.790 id.= 1.491 dev= -0.299 sig.= 0.021 A 901 2CO CA . - A 901 2CO C . mod.= 1.221 id.= 1.533 dev= 0.312 sig.= 0.011 A 901 2CO C . - A 901 2CO OXT . mod.= 1.616 id.= 1.231 dev= -0.385 sig.= 0.020 A 901 2CO CB . - A 901 2CO SG . mod.= 1.698 id.= 1.817 dev= 0.119 sig.= 0.011 **** Bond angle outliers **** Bond angle deviations from the ideal >10.000Sigma will be monitored A 5 GLU N - A 5 GLU C mod.= 93.74 id.= 109.24 dev= 15.502 sig.= 1.500 A 5 GLU CA - A 5 GLU O mod.= 132.17 id.= 117.12 dev=-15.050 sig.= 1.500 A 5 GLU HA - A 5 GLU CB mod.= 127.98 id.= 108.97 dev=-19.013 sig.= 1.500 A 6 LEU CA - A 7 LEU N mod.= 88.85 id.= 115.92 dev= 27.066 sig.= 1.500 A 6 LEU HA - A 6 LEU CB mod.= 127.98 id.= 109.55 dev=-18.432 sig.= 1.500 A 6 LEU CB - A 6 LEU CD2 mod.= 142.54 id.= 110.88 dev=-31.657 sig.= 1.500 A 6 LEU HG - A 6 LEU CD2 mod.= 91.58 id.= 108.05 dev= 16.469 sig.= 1.500 A 6 LEU C - A 7 LEU H mod.= 141.94 id.= 119.18 dev=-22.761 sig.= 1.830 A 6 LEU C - A 7 LEU CA mod.= 98.87 id.= 122.10 dev= 23.224 sig.= 1.760 A 6 LEU O - A 7 LEU N mod.= 149.77 id.= 123.47 dev=-26.306 sig.= 1.500 A 7 LEU CA - A 7 LEU O mod.= 137.31 id.= 117.12 dev=-20.182 sig.= 1.500 A 7 LEU HA - A 7 LEU CB mod.= 125.56 id.= 109.55 dev=-16.009 sig.= 1.500 A 7 LEU CD1 - A 7 LEU CD2 mod.= 92.07 id.= 110.51 dev= 18.435 sig.= 1.500 A 8 LYS CG - A 8 LYS CE mod.= 136.91 id.= 113.07 dev=-23.836 sig.= 1.980 A 9 PRO HA - A 9 PRO CB mod.= 80.53 id.= 109.39 dev= 28.859 sig.= 1.500 A 10 ARG N - A 10 ARG CB mod.= 92.10 id.= 110.37 dev= 18.273 sig.= 1.620 A 10 ARG N - A 10 ARG C mod.= 133.75 id.= 109.24 dev=-24.512 sig.= 1.500 A 10 ARG CA - A 10 ARG CG mod.= 137.46 id.= 114.12 dev=-23.343 sig.= 1.500 A 13 ALA CB - A 13 ALA C mod.= 95.75 id.= 111.49 dev= 15.736 sig.= 1.500 A 13 ALA O - A 14 ASP N mod.= 142.55 id.= 123.47 dev=-19.076 sig.= 1.500 A 14 ASP N - A 14 ASP C mod.= 126.18 id.= 109.24 dev=-16.942 sig.= 1.500 A 14 ASP CA - A 14 ASP O mod.= 135.96 id.= 117.12 dev=-18.838 sig.= 1.500 A 14 ASP HA - A 14 ASP CB mod.= 91.64 id.= 108.67 dev= 17.029 sig.= 1.690 A 14 ASP OD1 - A 14 ASP OD2 mod.= 108.90 id.= 124.03 dev= 15.131 sig.= 1.500 A 14 ASP O - A 15 LEU N mod.= 100.00 id.= 123.47 dev= 23.466 sig.= 1.500 A 15 LEU CA - A 15 LEU CG mod.= 97.03 id.= 115.44 dev= 18.408 sig.= 1.500 A 15 LEU CA - A 15 LEU O mod.= 100.96 id.= 117.12 dev= 16.167 sig.= 1.500 A 15 LEU CA - A 16 ILE N mod.= 134.33 id.= 115.92 dev=-18.414 sig.= 1.500 A 15 LEU HA - A 15 LEU CB mod.= 126.22 id.= 109.55 dev=-16.669 sig.= 1.500 A 15 LEU CB - A 15 LEU CD1 mod.= 136.39 id.= 110.88 dev=-25.508 sig.= 1.500 A 15 LEU HG - A 15 LEU CD1 mod.= 87.55 id.= 108.05 dev= 20.503 sig.= 1.500 A 16 ILE CA - A 17 ARG N mod.= 138.10 id.= 115.92 dev=-22.186 sig.= 1.500 A 16 ILE HB - A 16 ILE CG1 mod.= 123.71 id.= 107.40 dev=-16.303 sig.= 1.500 A 16 ILE C - A 17 ARG H mod.= 96.49 id.= 119.18 dev= 22.688 sig.= 1.830 A 16 ILE C - A 17 ARG CA mod.= 144.33 id.= 122.10 dev=-22.237 sig.= 1.760 A 17 ARG CA - A 17 ARG CG mod.= 89.81 id.= 114.12 dev= 24.304 sig.= 1.500 A 17 ARG HA - A 17 ARG CB mod.= 126.78 id.= 108.97 dev=-17.812 sig.= 1.500 A 17 ARG O - A 18 ILE N mod.= 106.71 id.= 123.47 dev= 16.764 sig.= 1.500 A 18 ILE N - A 18 ILE CB mod.= 127.90 id.= 110.82 dev=-17.080 sig.= 1.500 A 18 ILE N - A 18 ILE C mod.= 92.42 id.= 108.76 dev= 16.345 sig.= 1.500 A 18 ILE CA - A 18 ILE CG2 mod.= 130.54 id.= 110.78 dev=-19.753 sig.= 1.500 A 18 ILE CB - A 18 ILE CD1 mod.= 134.73 id.= 113.96 dev=-20.766 sig.= 1.500 A 20 HIS N - A 20 HIS C mod.= 92.21 id.= 109.65 dev= 17.447 sig.= 1.500 A 21 GLU CA - A 21 GLU CG mod.= 133.77 id.= 113.44 dev=-20.326 sig.= 1.500 A 21 GLU HA - A 21 GLU CB mod.= 93.12 id.= 108.97 dev= 15.845 sig.= 1.500 A 23 PHE CG - A 23 PHE HD2 mod.= 104.21 id.= 119.59 dev= 15.380 sig.= 1.500 A 23 PHE CG - A 23 PHE CE2 mod.= 136.02 id.= 120.62 dev=-15.392 sig.= 1.500 A 23 PHE CD1 - A 23 PHE CD2 mod.= 102.66 id.= 118.06 dev= 15.397 sig.= 1.500 A 23 PHE CE1 - A 23 PHE CE2 mod.= 142.42 id.= 120.04 dev=-22.381 sig.= 1.500 A 23 PHE CZ - A 23 PHE CD2 mod.= 102.10 id.= 120.32 dev= 18.228 sig.= 1.500 A 23 PHE HZ - A 23 PHE CE2 mod.= 97.63 id.= 119.98 dev= 22.353 sig.= 1.500 A 23 PHE CD2 - A 23 PHE HE2 mod.= 138.02 id.= 119.79 dev=-18.231 sig.= 1.500 A 23 PHE C - A 24 ALA H mod.= 145.53 id.= 119.18 dev=-26.354 sig.= 1.830 A 23 PHE C - A 24 ALA CA mod.= 95.30 id.= 122.10 dev= 26.796 sig.= 1.760 A 23 PHE O - A 24 ALA N mod.= 144.49 id.= 123.47 dev=-21.023 sig.= 1.500 A 24 ALA N - A 24 ALA CB mod.= 94.19 id.= 109.91 dev= 15.722 sig.= 1.500 A 24 ALA CA - A 25 GLY N mod.= 98.19 id.= 115.92 dev= 17.731 sig.= 1.500 A 24 ALA HA - A 24 ALA CB mod.= 134.57 id.= 108.88 dev=-25.689 sig.= 1.500 A 24 ALA C - A 25 GLY H mod.= 143.42 id.= 119.18 dev=-24.243 sig.= 1.830 A 24 ALA C - A 25 GLY CA mod.= 97.42 id.= 122.10 dev= 24.678 sig.= 1.760 A 25 GLY CA - A 26 ASP N mod.= 133.24 id.= 115.92 dev=-17.327 sig.= 1.500 A 26 ASP N - A 26 ASP CB mod.= 96.27 id.= 111.34 dev= 15.065 sig.= 1.500 A 26 ASP CA - A 26 ASP CG mod.= 130.01 id.= 113.40 dev=-16.607 sig.= 1.640 A 26 ASP CB - A 26 ASP OD1 mod.= 90.27 id.= 117.99 dev= 27.717 sig.= 1.500 A 27 GLU N - A 27 GLU CB mod.= 79.22 id.= 110.37 dev= 31.155 sig.= 1.620 A 27 GLU N - A 27 GLU C mod.= 88.41 id.= 109.24 dev= 20.828 sig.= 1.500 A 27 GLU CA - A 27 GLU O mod.= 135.36 id.= 117.12 dev=-18.234 sig.= 1.500 A 27 GLU CA - A 28 VAL N mod.= 89.03 id.= 115.92 dev= 26.885 sig.= 1.500 A 27 GLU CB - A 27 GLU CD mod.= 140.33 id.= 114.63 dev=-25.704 sig.= 2.240 A 27 GLU CG - A 27 GLU OE2 mod.= 135.38 id.= 118.21 dev=-17.162 sig.= 1.640 A 27 GLU OE1 - A 27 GLU OE2 mod.= 106.44 id.= 123.57 dev= 17.135 sig.= 1.500 A 28 VAL N - A 28 VAL C mod.= 90.32 id.= 108.76 dev= 18.441 sig.= 1.500 A 28 VAL CA - A 29 ASN N mod.= 100.68 id.= 115.92 dev= 15.239 sig.= 1.500 A 29 ASN HA - A 29 ASN CB mod.= 92.67 id.= 107.98 dev= 15.311 sig.= 1.500 A 31 GLU CG - A 31 GLU OE2 mod.= 135.46 id.= 118.21 dev=-17.246 sig.= 1.640 A 31 GLU C - A 32 GLU H mod.= 148.17 id.= 119.18 dev=-28.994 sig.= 1.830 A 31 GLU C - A 32 GLU CA mod.= 92.69 id.= 122.10 dev= 29.407 sig.= 1.760 A 31 GLU O - A 32 GLU N mod.= 143.94 id.= 123.47 dev=-20.466 sig.= 1.500 A 32 GLU N - A 32 GLU C mod.= 131.61 id.= 109.24 dev=-22.369 sig.= 1.500 A 32 GLU CA - A 33 VAL N mod.= 100.09 id.= 115.92 dev= 15.823 sig.= 1.500 A 32 GLU HA - A 32 GLU CB mod.= 134.77 id.= 108.97 dev=-25.801 sig.= 1.500 A 32 GLU CG - A 32 GLU OE1 mod.= 90.41 id.= 118.21 dev= 27.803 sig.= 1.640 A 32 GLU CG - A 32 GLU OE2 mod.= 140.16 id.= 118.21 dev=-21.946 sig.= 1.640 A 33 VAL N - A 33 VAL C mod.= 126.76 id.= 108.76 dev=-17.994 sig.= 1.500 A 33 VAL CA - A 33 VAL CG2 mod.= 81.29 id.= 111.77 dev= 30.486 sig.= 1.500 A 33 VAL CA - A 33 VAL O mod.= 135.29 id.= 117.13 dev=-18.160 sig.= 1.500 A 33 VAL CB - A 33 VAL C mod.= 93.18 id.= 111.39 dev= 18.204 sig.= 1.500 A 34 GLN N - A 34 GLN C mod.= 126.75 id.= 109.24 dev=-17.509 sig.= 1.500 A 34 GLN CA - A 35 ALA N mod.= 90.59 id.= 115.92 dev= 25.326 sig.= 1.500 A 34 GLN CG - A 34 GLN NE2 mod.= 150.92 id.= 116.13 dev=-34.794 sig.= 1.500 A 34 GLN OE1 - A 34 GLN NE2 mod.= 90.44 id.= 122.47 dev= 32.030 sig.= 1.500 A 34 GLN O - A 35 ALA N mod.= 144.57 id.= 123.47 dev=-21.098 sig.= 1.500 A 35 ALA CA - A 35 ALA O mod.= 138.94 id.= 117.16 dev=-21.786 sig.= 1.570 A 35 ALA HA - A 35 ALA CB mod.= 77.25 id.= 108.88 dev= 31.627 sig.= 1.500 A 35 ALA O - A 36 VAL N mod.= 106.36 id.= 123.47 dev= 17.112 sig.= 1.500 A 36 VAL N - A 36 VAL CB mod.= 129.20 id.= 111.44 dev=-17.761 sig.= 1.500 A 36 VAL CA - A 36 VAL CG2 mod.= 88.32 id.= 111.77 dev= 23.451 sig.= 1.500 A 36 VAL HA - A 36 VAL CB mod.= 89.04 id.= 108.63 dev= 19.591 sig.= 1.500 A 37 LEU HA - A 37 LEU CB mod.= 129.27 id.= 109.55 dev=-19.719 sig.= 1.500 A 37 LEU CB - A 37 LEU C mod.= 89.23 id.= 111.07 dev= 21.844 sig.= 1.500 A 38 GLU N - A 38 GLU CB mod.= 91.47 id.= 110.37 dev= 18.901 sig.= 1.620 A 38 GLU O - A 39 ALA N mod.= 106.18 id.= 123.47 dev= 17.291 sig.= 1.500 A 39 ALA N - A 39 ALA CB mod.= 93.42 id.= 109.91 dev= 16.491 sig.= 1.500 A 39 ALA CB - A 39 ALA C mod.= 134.14 id.= 111.49 dev=-22.653 sig.= 1.500 A 39 ALA O - A 40 TYR N mod.= 101.83 id.= 123.47 dev= 21.637 sig.= 1.500 A 40 TYR HA - A 40 TYR CB mod.= 87.38 id.= 108.69 dev= 21.314 sig.= 1.500 A 40 TYR CB - A 40 TYR CD2 mod.= 136.77 id.= 121.08 dev=-15.686 sig.= 1.500 A 40 TYR CD1 - A 40 TYR CZ mod.= 92.10 id.= 119.82 dev= 27.727 sig.= 1.500 A 40 TYR CE1 - A 40 TYR CE2 mod.= 155.91 id.= 119.57 dev=-36.336 sig.= 1.500 A 40 TYR HE1 - A 40 TYR CZ mod.= 147.72 id.= 120.01 dev=-27.715 sig.= 1.500 A 40 TYR O - A 41 GLU N mod.= 145.21 id.= 123.47 dev=-21.742 sig.= 1.500 A 41 GLU N - A 41 GLU CB mod.= 131.99 id.= 110.37 dev=-21.617 sig.= 1.620 A 41 GLU HA - A 41 GLU CB mod.= 92.89 id.= 108.97 dev= 16.076 sig.= 1.500 A 41 GLU OE1 - A 41 GLU OE2 mod.= 143.46 id.= 123.57 dev=-19.887 sig.= 1.500 A 41 GLU C - A 42 SER H mod.= 145.51 id.= 119.18 dev=-26.333 sig.= 1.830 A 41 GLU C - A 42 SER CA mod.= 95.31 id.= 122.10 dev= 26.784 sig.= 1.760 A 42 SER HA - A 42 SER CB mod.= 139.07 id.= 108.52 dev=-30.555 sig.= 1.500 A 42 SER CB - A 42 SER C mod.= 93.89 id.= 111.38 dev= 17.489 sig.= 1.500 A 42 SER O - A 43 ASN N mod.= 107.13 id.= 123.47 dev= 16.334 sig.= 1.500 A 43 ASN N - A 43 ASN CB mod.= 131.98 id.= 111.77 dev=-20.214 sig.= 1.500 A 43 ASN C - A 44 PRO CD mod.= 139.35 id.= 124.00 dev=-15.347 sig.= 1.500 A 44 PRO HA - A 44 PRO CB mod.= 80.56 id.= 109.39 dev= 28.826 sig.= 1.500 A 45 ALA HA - A 45 ALA CB mod.= 83.39 id.= 108.88 dev= 25.493 sig.= 1.500 A 46 GLU CA - A 46 GLU O mod.= 99.20 id.= 117.12 dev= 17.926 sig.= 1.500 A 46 GLU HA - A 46 GLU CB mod.= 130.95 id.= 108.97 dev=-21.983 sig.= 1.500 A 46 GLU OE1 - A 46 GLU OE2 mod.= 142.76 id.= 123.57 dev=-19.192 sig.= 1.500 A 47 TRP HA - A 47 TRP CB mod.= 82.67 id.= 108.13 dev= 25.462 sig.= 1.500 A 47 TRP CB - A 47 TRP C mod.= 130.12 id.= 111.64 dev=-18.478 sig.= 1.500 A 47 TRP CE3 - A 47 TRP CH2 mod.= 141.99 id.= 121.21 dev=-20.783 sig.= 1.500 A 47 TRP HZ3 - A 47 TRP CH2 mod.= 98.55 id.= 119.32 dev= 20.766 sig.= 1.500 A 48 ALA HA - A 48 ALA CB mod.= 93.02 id.= 108.88 dev= 15.854 sig.= 1.500 A 49 LEU CA - A 49 LEU O mod.= 100.45 id.= 117.12 dev= 16.669 sig.= 1.500 A 49 LEU HG - A 49 LEU CD1 mod.= 89.97 id.= 108.05 dev= 18.081 sig.= 1.500 A 49 LEU CD1 - A 49 LEU CD2 mod.= 130.98 id.= 110.51 dev=-20.473 sig.= 1.500 A 50 TYR HA - A 50 TYR CB mod.= 132.20 id.= 108.69 dev=-23.512 sig.= 1.500 A 50 TYR CZ - A 50 TYR CD2 mod.= 102.89 id.= 119.82 dev= 16.935 sig.= 1.500 A 50 TYR HE2 - A 50 TYR CD2 mod.= 137.07 id.= 120.17 dev=-16.899 sig.= 1.500 A 51 ALA CA - A 52 LYS N mod.= 133.74 id.= 115.92 dev=-17.827 sig.= 1.500 A 52 LYS N - A 52 LYS C mod.= 125.95 id.= 109.24 dev=-16.714 sig.= 1.500 A 52 LYS HA - A 52 LYS CB mod.= 129.68 id.= 108.97 dev=-20.715 sig.= 1.500 A 53 PHE CG - A 53 PHE HD2 mod.= 101.62 id.= 119.59 dev= 17.974 sig.= 1.500 A 53 PHE CG - A 53 PHE CE2 mod.= 138.61 id.= 120.62 dev=-17.984 sig.= 1.500 A 53 PHE CD1 - A 53 PHE CZ mod.= 101.13 id.= 120.32 dev= 19.199 sig.= 1.500 A 53 PHE HE1 - A 53 PHE CZ mod.= 139.10 id.= 119.88 dev=-19.217 sig.= 1.500 A 54 ASP N - A 54 ASP CB mod.= 95.07 id.= 111.34 dev= 16.271 sig.= 1.500 A 54 ASP CB - A 54 ASP OD2 mod.= 101.23 id.= 117.99 dev= 16.755 sig.= 1.500 A 54 ASP OD1 - A 54 ASP OD2 mod.= 139.67 id.= 124.03 dev=-15.645 sig.= 1.500 A 56 TYR N - A 56 TYR C mod.= 127.08 id.= 109.45 dev=-17.636 sig.= 1.500 A 57 ARG CA - A 57 ARG CG mod.= 98.70 id.= 114.12 dev= 15.420 sig.= 1.500 A 57 ARG CA - A 58 TYR N mod.= 96.18 id.= 115.92 dev= 19.740 sig.= 1.500 A 57 ARG HA - A 57 ARG CB mod.= 93.08 id.= 108.97 dev= 15.891 sig.= 1.500 A 57 ARG CD - A 57 ARG CZ mod.= 143.96 id.= 124.51 dev=-19.453 sig.= 1.500 A 57 ARG HE - A 57 ARG CZ mod.= 98.13 id.= 117.61 dev= 19.475 sig.= 1.500 A 57 ARG C - A 58 TYR H mod.= 139.23 id.= 119.18 dev=-20.059 sig.= 1.830 A 57 ARG C - A 58 TYR CA mod.= 101.59 id.= 122.10 dev= 20.509 sig.= 1.760 A 57 ARG O - A 58 TYR N mod.= 152.78 id.= 123.47 dev=-29.311 sig.= 1.500 A 58 TYR CA - A 59 THR N mod.= 91.30 id.= 115.92 dev= 24.614 sig.= 1.500 A 58 TYR C - A 59 THR H mod.= 140.96 id.= 119.18 dev=-21.779 sig.= 1.830 A 58 TYR C - A 59 THR CA mod.= 99.85 id.= 122.10 dev= 22.246 sig.= 1.760 A 58 TYR O - A 59 THR N mod.= 142.23 id.= 123.47 dev=-18.760 sig.= 1.500 A 59 THR CA - A 59 THR CG2 mod.= 88.95 id.= 112.91 dev= 23.963 sig.= 1.500 A 59 THR CA - A 60 ARG N mod.= 132.82 id.= 115.92 dev=-16.898 sig.= 1.500 A 60 ARG CA - A 60 ARG CG mod.= 93.29 id.= 114.12 dev= 20.825 sig.= 1.500 A 60 ARG CA - A 61 ASN N mod.= 131.25 id.= 115.92 dev=-15.337 sig.= 1.500 A 60 ARG CD - A 60 ARG CZ mod.= 149.97 id.= 124.51 dev=-25.458 sig.= 1.500 A 60 ARG NE - A 60 ARG NH1 mod.= 99.21 id.= 120.05 dev= 20.847 sig.= 1.500 A 60 ARG NE - A 60 ARG NH2 mod.= 136.40 id.= 120.05 dev=-16.349 sig.= 1.500 A 60 ARG HE - A 60 ARG CZ mod.= 92.15 id.= 117.61 dev= 25.461 sig.= 1.500 A 60 ARG C - A 61 ASN H mod.= 100.71 id.= 119.18 dev= 18.463 sig.= 1.830 A 60 ARG C - A 61 ASN CA mod.= 140.13 id.= 122.10 dev=-18.035 sig.= 1.760 A 61 ASN N - A 61 ASN CB mod.= 90.70 id.= 111.77 dev= 21.071 sig.= 1.500 A 61 ASN N - A 61 ASN C mod.= 130.19 id.= 109.24 dev=-20.946 sig.= 1.500 A 61 ASN CA - A 61 ASN CG mod.= 129.50 id.= 112.98 dev=-16.517 sig.= 1.500 A 62 LEU CA - A 62 LEU CG mod.= 96.40 id.= 115.44 dev= 19.044 sig.= 1.500 A 62 LEU HA - A 62 LEU CB mod.= 87.78 id.= 109.55 dev= 21.767 sig.= 1.500 A 62 LEU CB - A 62 LEU C mod.= 146.00 id.= 111.07 dev=-34.928 sig.= 1.500 A 62 LEU HG - A 62 LEU CD1 mod.= 128.61 id.= 108.05 dev=-20.560 sig.= 1.500 A 63 VAL CG1 - A 63 VAL CG2 mod.= 93.66 id.= 110.68 dev= 17.016 sig.= 1.500 A 64 ASP CB - A 64 ASP OD1 mod.= 150.06 id.= 117.99 dev=-32.075 sig.= 1.500 A 64 ASP CB - A 64 ASP OD2 mod.= 91.63 id.= 117.99 dev= 26.353 sig.= 1.500 A 64 ASP O - A 65 GLN N mod.= 105.07 id.= 123.47 dev= 18.395 sig.= 1.500 A 65 GLN CA - A 65 GLN CG mod.= 96.39 id.= 113.61 dev= 17.218 sig.= 1.500 A 65 GLN CA - A 65 GLN O mod.= 143.83 id.= 117.12 dev=-26.704 sig.= 1.500 A 65 GLN O - A 66 GLY N mod.= 91.29 id.= 123.47 dev= 32.180 sig.= 1.500 A 67 ASN CA - A 68 GLY N mod.= 98.66 id.= 115.92 dev= 17.260 sig.= 1.500 A 67 ASN CB - A 67 ASN OD1 mod.= 100.55 id.= 120.61 dev= 20.060 sig.= 1.500 A 67 ASN OD1 - A 67 ASN ND2 mod.= 149.22 id.= 122.57 dev=-26.654 sig.= 1.500 A 67 ASN O - A 68 GLY N mod.= 142.67 id.= 123.47 dev=-19.197 sig.= 1.500 A 69 LYS CA - A 69 LYS O mod.= 150.21 id.= 117.12 dev=-33.087 sig.= 1.500 A 69 LYS CA - A 70 PHE N mod.= 91.41 id.= 115.92 dev= 24.503 sig.= 1.500 A 69 LYS C - A 70 PHE CA mod.= 104.12 id.= 122.10 dev= 17.978 sig.= 1.760 A 70 PHE N - A 70 PHE CB mod.= 126.94 id.= 110.49 dev=-16.443 sig.= 1.500 A 70 PHE CB - A 70 PHE CD1 mod.= 104.50 id.= 120.97 dev= 16.470 sig.= 1.500 A 70 PHE CB - A 70 PHE CD2 mod.= 141.64 id.= 120.97 dev=-20.667 sig.= 1.500 A 70 PHE CG - A 70 PHE HD2 mod.= 98.82 id.= 119.59 dev= 20.773 sig.= 1.500 A 70 PHE CG - A 70 PHE CE2 mod.= 141.40 id.= 120.62 dev=-20.775 sig.= 1.500 A 70 PHE O - A 71 ASN N mod.= 148.15 id.= 123.47 dev=-24.681 sig.= 1.500 A 71 ASN N - A 71 ASN CB mod.= 127.42 id.= 111.77 dev=-15.656 sig.= 1.500 A 71 ASN N - A 71 ASN C mod.= 90.48 id.= 109.24 dev= 18.765 sig.= 1.500 A 71 ASN OD1 - A 71 ASN ND2 mod.= 104.19 id.= 122.57 dev= 18.378 sig.= 1.500 A 73 MET N - A 73 MET CB mod.= 130.34 id.= 110.91 dev=-19.434 sig.= 1.500 A 73 MET N - A 73 MET C mod.= 93.60 id.= 109.24 dev= 15.640 sig.= 1.500 A 73 MET C - A 74 ILE H mod.= 137.56 id.= 119.18 dev=-18.379 sig.= 1.830 A 73 MET C - A 74 ILE CA mod.= 103.28 id.= 122.10 dev= 18.812 sig.= 1.760 A 74 ILE N - A 74 ILE CB mod.= 89.56 id.= 110.82 dev= 21.264 sig.= 1.500 A 74 ILE HA - A 74 ILE CB mod.= 128.92 id.= 108.38 dev=-20.541 sig.= 1.500 A 75 LEU CA - A 75 LEU O mod.= 158.88 id.= 117.12 dev=-41.752 sig.= 1.500 A 75 LEU HA - A 75 LEU CB mod.= 128.46 id.= 109.55 dev=-18.909 sig.= 1.500 A 75 LEU CB - A 75 LEU C mod.= 94.46 id.= 111.07 dev= 16.614 sig.= 1.500 A 75 LEU O - A 76 CYS N mod.= 94.94 id.= 123.47 dev= 28.528 sig.= 1.500 A 76 CYS CA - A 76 CYS SG mod.= 129.78 id.= 113.46 dev=-16.328 sig.= 1.500 A 76 CYS HA - A 76 CYS CB mod.= 76.62 id.= 108.44 dev= 31.824 sig.= 1.500 A 76 CYS CB - A 76 CYS C mod.= 145.61 id.= 109.61 dev=-35.998 sig.= 2.060 A 77 TRP HA - A 77 TRP CB mod.= 127.14 id.= 108.13 dev=-19.009 sig.= 1.500 A 77 TRP CB - A 77 TRP C mod.= 92.32 id.= 111.64 dev= 19.322 sig.= 1.500 A 77 TRP CB - A 77 TRP CD1 mod.= 110.32 id.= 127.07 dev= 16.744 sig.= 1.620 A 77 TRP NE1 - A 77 TRP CD2 mod.= 90.75 id.= 107.46 dev= 16.703 sig.= 1.500 A 77 TRP C - A 78 GLY H mod.= 99.18 id.= 119.18 dev= 20.000 sig.= 1.830 A 77 TRP C - A 78 GLY CA mod.= 141.64 id.= 122.10 dev=-19.546 sig.= 1.760 A 78 GLY N - A 78 GLY C mod.= 91.41 id.= 111.72 dev= 20.317 sig.= 1.500 A 78 GLY CA - A 78 GLY O mod.= 134.74 id.= 117.07 dev=-17.665 sig.= 1.500 A 78 GLY O - A 79 GLU N mod.= 106.33 id.= 123.47 dev= 17.139 sig.= 1.500 A 79 GLU N - A 79 GLU C mod.= 133.62 id.= 109.24 dev=-24.383 sig.= 1.500 A 81 HIS CA - A 81 HIS CG mod.= 96.28 id.= 113.73 dev= 17.455 sig.= 1.500 A 81 HIS CG - A 81 HIS NE2 mod.= 128.40 id.= 107.40 dev=-21.002 sig.= 1.500 A 81 HIS CG - A 81 HIS HD2 mod.= 105.55 id.= 126.54 dev= 20.991 sig.= 1.800 A 81 HIS CE1 - A 81 HIS CD2 mod.= 87.81 id.= 108.95 dev= 21.131 sig.= 1.500 A 82 GLY CA - A 82 GLY O mod.= 99.08 id.= 117.07 dev= 17.997 sig.= 1.500 A 82 GLY O - A 83 SER N mod.= 146.80 id.= 123.47 dev=-23.329 sig.= 1.500 A 83 SER C - A 84 SER H mod.= 98.60 id.= 119.18 dev= 20.572 sig.= 1.830 A 83 SER C - A 84 SER CA mod.= 142.22 id.= 122.10 dev=-20.127 sig.= 1.760 A 83 SER O - A 84 SER N mod.= 101.44 id.= 123.47 dev= 22.025 sig.= 1.500 A 84 SER CA - A 84 SER OG mod.= 94.72 id.= 110.82 dev= 16.104 sig.= 1.500 A 84 SER CA - A 84 SER O mod.= 148.21 id.= 117.18 dev=-31.031 sig.= 1.500 A 84 SER CB - A 84 SER C mod.= 131.22 id.= 111.38 dev=-19.839 sig.= 1.500 A 84 SER O - A 85 ILE N mod.= 94.16 id.= 123.47 dev= 29.311 sig.= 1.500 A 85 ILE CG1 - A 85 ILE CG2 mod.= 126.80 id.= 111.78 dev=-15.026 sig.= 1.500 A 85 ILE C - A 86 HIS H mod.= 142.73 id.= 119.18 dev=-23.557 sig.= 1.830 A 85 ILE C - A 86 HIS CA mod.= 98.06 id.= 122.10 dev= 24.031 sig.= 1.760 A 86 HIS CA - A 86 HIS CG mod.= 146.96 id.= 113.73 dev=-33.232 sig.= 1.500 A 86 HIS HA - A 86 HIS CB mod.= 131.26 id.= 108.68 dev=-22.574 sig.= 1.670 A 86 HIS CB - A 86 HIS ND1 mod.= 104.43 id.= 122.44 dev= 18.008 sig.= 1.500 A 86 HIS HB3 - A 86 HIS CG mod.= 89.95 id.= 108.75 dev= 18.804 sig.= 1.500 A 86 HIS HB2 - A 86 HIS CG mod.= 89.94 id.= 108.75 dev= 18.814 sig.= 1.500 A 86 HIS ND1 - A 86 HIS CD2 mod.= 122.87 id.= 106.06 dev=-16.803 sig.= 1.500 A 86 HIS CE1 - A 86 HIS CD2 mod.= 92.84 id.= 108.95 dev= 16.110 sig.= 1.500 A 88 HIS N - A 88 HIS CB mod.= 90.16 id.= 110.44 dev= 20.272 sig.= 1.500 A 88 HIS CA - A 88 HIS CG mod.= 94.21 id.= 113.73 dev= 19.516 sig.= 1.500 A 88 HIS CA - A 89 THR N mod.= 89.06 id.= 115.92 dev= 26.857 sig.= 1.500 A 88 HIS HA - A 88 HIS CB mod.= 136.38 id.= 108.68 dev=-27.693 sig.= 1.670 A 88 HIS ND1 - A 88 HIS CD2 mod.= 83.41 id.= 106.06 dev= 22.650 sig.= 1.500 A 88 HIS ND1 - A 88 HIS NE2 mod.= 126.11 id.= 108.33 dev=-17.777 sig.= 1.500 A 88 HIS HE1 - A 88 HIS NE2 mod.= 108.19 id.= 125.95 dev= 17.756 sig.= 1.500 A 88 HIS C - A 89 THR H mod.= 145.38 id.= 119.18 dev=-26.201 sig.= 1.830 A 88 HIS C - A 89 THR CA mod.= 95.45 id.= 122.10 dev= 26.649 sig.= 1.760 A 88 HIS O - A 89 THR N mod.= 158.60 id.= 123.47 dev=-35.126 sig.= 1.500 A 89 THR N - A 89 THR C mod.= 137.92 id.= 109.41 dev=-28.508 sig.= 1.500 A 89 THR C - A 90 ASP H mod.= 95.89 id.= 119.18 dev= 23.284 sig.= 1.830 A 89 THR C - A 90 ASP CA mod.= 144.91 id.= 122.10 dev=-22.810 sig.= 1.760 A 89 THR O - A 90 ASP N mod.= 105.31 id.= 123.47 dev= 18.159 sig.= 1.500 A 90 ASP CA - A 90 ASP O mod.= 99.93 id.= 117.12 dev= 17.198 sig.= 1.500 A 90 ASP CA - A 91 SER N mod.= 131.76 id.= 115.92 dev=-15.842 sig.= 1.500 A 90 ASP CB - A 90 ASP OD2 mod.= 139.26 id.= 117.99 dev=-21.274 sig.= 1.500 A 91 SER N - A 91 SER CB mod.= 89.49 id.= 110.99 dev= 21.496 sig.= 1.500 A 91 SER CA - A 91 SER OG mod.= 92.04 id.= 110.82 dev= 18.784 sig.= 1.500 A 91 SER HA - A 91 SER CB mod.= 127.37 id.= 108.52 dev=-18.854 sig.= 1.500 A 91 SER C - A 92 HIS H mod.= 81.06 id.= 119.18 dev= 38.112 sig.= 1.830 A 91 SER C - A 92 HIS CA mod.= 159.77 id.= 122.10 dev=-37.671 sig.= 1.760 A 92 HIS N - A 92 HIS C mod.= 94.28 id.= 109.65 dev= 15.372 sig.= 1.500 A 92 HIS CB - A 92 HIS CD2 mod.= 103.48 id.= 131.50 dev= 28.023 sig.= 1.500 A 93 CYS N - A 93 CYS CB mod.= 139.84 id.= 110.83 dev=-29.015 sig.= 1.500 A 93 CYS HA - A 93 CYS CB mod.= 91.94 id.= 108.44 dev= 16.502 sig.= 1.500 A 94 PHE CA - A 94 PHE CG mod.= 98.20 id.= 114.75 dev= 16.544 sig.= 1.550 A 95 LEU N - A 95 LEU CB mod.= 93.95 id.= 108.96 dev= 15.003 sig.= 1.500 A 95 LEU CB - A 95 LEU CD2 mod.= 127.55 id.= 110.88 dev=-16.666 sig.= 1.500 A 96 LYS N - A 96 LYS C mod.= 92.23 id.= 109.24 dev= 17.016 sig.= 1.500 A 97 LEU CA - A 97 LEU CG mod.= 90.82 id.= 115.44 dev= 24.625 sig.= 1.500 A 97 LEU HG - A 97 LEU CD1 mod.= 87.73 id.= 108.05 dev= 20.326 sig.= 1.500 A 97 LEU CD1 - A 97 LEU CD2 mod.= 135.84 id.= 110.51 dev=-25.335 sig.= 1.500 A 98 LEU N - A 98 LEU CB mod.= 90.61 id.= 108.96 dev= 18.345 sig.= 1.500 A 98 LEU CA - A 98 LEU CG mod.= 141.76 id.= 115.44 dev=-26.323 sig.= 1.500 A 98 LEU C - A 99 GLN H mod.= 141.44 id.= 119.18 dev=-22.265 sig.= 1.830 A 98 LEU C - A 99 GLN CA mod.= 99.37 id.= 122.10 dev= 22.729 sig.= 1.760 A 98 LEU O - A 99 GLN N mod.= 140.61 id.= 123.47 dev=-17.140 sig.= 1.500 A 99 GLN N - A 99 GLN C mod.= 79.85 id.= 109.24 dev= 29.391 sig.= 1.500 A 99 GLN CG - A 99 GLN OE1 mod.= 148.59 id.= 121.40 dev=-27.181 sig.= 1.500 A 99 GLN CG - A 99 GLN NE2 mod.= 94.77 id.= 116.13 dev= 21.351 sig.= 1.500 A 100 GLY CA - A 100 GLY O mod.= 134.51 id.= 117.07 dev=-17.433 sig.= 1.500 A 102 LEU HA - A 102 LEU CB mod.= 124.92 id.= 109.55 dev=-15.373 sig.= 1.500 A 102 LEU CB - A 102 LEU C mod.= 91.54 id.= 111.07 dev= 19.538 sig.= 1.500 A 102 LEU CB - A 102 LEU CD2 mod.= 90.74 id.= 110.88 dev= 20.136 sig.= 1.500 A 102 LEU O - A 103 LYS N mod.= 104.82 id.= 123.47 dev= 18.649 sig.= 1.500 A 103 LYS N - A 103 LYS C mod.= 89.25 id.= 109.24 dev= 19.989 sig.= 1.500 A 103 LYS CA - A 104 GLU N mod.= 94.56 id.= 115.92 dev= 21.356 sig.= 1.500 A 103 LYS HA - A 103 LYS CB mod.= 132.78 id.= 108.97 dev=-23.818 sig.= 1.500 A 103 LYS CD - A 103 LYS NZ mod.= 133.78 id.= 111.73 dev=-22.044 sig.= 1.840 A 103 LYS C - A 104 GLU H mod.= 140.96 id.= 119.18 dev=-21.780 sig.= 1.830 A 103 LYS C - A 104 GLU CA mod.= 99.87 id.= 122.10 dev= 22.220 sig.= 1.760 A 104 GLU HA - A 104 GLU CB mod.= 131.40 id.= 108.97 dev=-22.434 sig.= 1.500 A 104 GLU OE1 - A 104 GLU OE2 mod.= 104.51 id.= 123.57 dev= 19.063 sig.= 1.500 A 105 THR N - A 105 THR CB mod.= 133.23 id.= 111.13 dev=-22.101 sig.= 1.500 A 105 THR HB - A 105 THR OG1 mod.= 131.93 id.= 108.88 dev=-23.052 sig.= 1.500 A 106 LEU CA - A 106 LEU CG mod.= 140.22 id.= 115.44 dev=-24.775 sig.= 1.500 A 106 LEU CA - A 107 PHE N mod.= 98.90 id.= 115.92 dev= 17.016 sig.= 1.500 A 106 LEU CB - A 106 LEU CD1 mod.= 137.52 id.= 110.88 dev=-26.640 sig.= 1.500 A 107 PHE N - A 107 PHE CB mod.= 93.23 id.= 110.49 dev= 17.267 sig.= 1.500 A 107 PHE CD1 - A 107 PHE CZ mod.= 141.13 id.= 120.32 dev=-20.808 sig.= 1.500 A 107 PHE HE1 - A 107 PHE CZ mod.= 98.99 id.= 119.88 dev= 20.892 sig.= 1.500 A 108 ASP N - A 108 ASP CB mod.= 83.15 id.= 111.34 dev= 28.185 sig.= 1.500 A 108 ASP HA - A 108 ASP CB mod.= 139.89 id.= 108.67 dev=-31.223 sig.= 1.690 A 108 ASP CB - A 108 ASP OD1 mod.= 102.51 id.= 117.99 dev= 15.474 sig.= 1.500 A 108 ASP CB - A 108 ASP OD2 mod.= 149.92 id.= 117.99 dev=-31.937 sig.= 1.500 A 108 ASP OD1 - A 108 ASP OD2 mod.= 104.70 id.= 124.03 dev= 19.325 sig.= 1.500 A 108 ASP C - A 109 TRP H mod.= 99.83 id.= 119.18 dev= 19.349 sig.= 1.830 A 108 ASP C - A 109 TRP CA mod.= 141.00 id.= 122.10 dev=-18.909 sig.= 1.760 A 109 TRP N - A 109 TRP C mod.= 90.01 id.= 109.67 dev= 19.654 sig.= 1.500 A 109 TRP CA - A 109 TRP CG mod.= 135.69 id.= 113.84 dev=-21.850 sig.= 1.640 A 109 TRP CA - A 109 TRP O mod.= 136.00 id.= 120.61 dev=-15.386 sig.= 1.500 A 109 TRP CB - A 109 TRP C mod.= 128.68 id.= 111.64 dev=-17.035 sig.= 1.500 A 109 TRP CB - A 109 TRP CD2 mod.= 104.37 id.= 126.82 dev= 22.447 sig.= 1.500 A 109 TRP CD2 - A 109 TRP CZ3 mod.= 103.20 id.= 118.82 dev= 15.619 sig.= 1.500 A 109 TRP HE3 - A 109 TRP CZ3 mod.= 136.27 id.= 120.68 dev=-15.594 sig.= 1.500 A 110 PRO CA - A 110 PRO CG mod.= 82.38 id.= 103.51 dev= 21.131 sig.= 1.500 A 110 PRO C - A 111 ASP H mod.= 141.76 id.= 119.18 dev=-22.582 sig.= 1.830 A 110 PRO C - A 111 ASP CA mod.= 99.06 id.= 122.10 dev= 23.035 sig.= 1.760 A 111 ASP CA - A 112 LYS N mod.= 152.98 id.= 115.92 dev=-37.065 sig.= 1.500 A 111 ASP HA - A 111 ASP CB mod.= 130.29 id.= 108.67 dev=-21.628 sig.= 1.690 A 111 ASP C - A 112 LYS H mod.= 76.50 id.= 119.18 dev= 42.674 sig.= 1.830 A 111 ASP C - A 112 LYS CA mod.= 164.31 id.= 122.10 dev=-42.212 sig.= 1.760 A 111 ASP O - A 112 LYS N mod.= 96.05 id.= 123.47 dev= 27.420 sig.= 1.500 A 112 LYS N - A 112 LYS CB mod.= 134.86 id.= 110.37 dev=-24.487 sig.= 1.620 A 112 LYS CA - A 112 LYS CG mod.= 99.13 id.= 115.31 dev= 16.181 sig.= 1.560 A 112 LYS CA - A 112 LYS O mod.= 101.47 id.= 117.12 dev= 15.649 sig.= 1.500 A 112 LYS CB - A 112 LYS CD mod.= 89.44 id.= 113.33 dev= 23.890 sig.= 2.000 A 112 LYS O - A 113 LYS N mod.= 149.07 id.= 123.47 dev=-25.603 sig.= 1.500 A 113 LYS CA - A 113 LYS CG mod.= 94.75 id.= 115.31 dev= 20.564 sig.= 1.560 A 113 LYS O - A 114 SER N mod.= 105.55 id.= 123.47 dev= 17.919 sig.= 1.500 A 115 ASN CA - A 115 ASN CG mod.= 128.02 id.= 112.98 dev=-15.038 sig.= 1.500 A 115 ASN HA - A 115 ASN CB mod.= 78.56 id.= 107.98 dev= 29.420 sig.= 1.500 A 115 ASN O - A 116 GLU N mod.= 140.86 id.= 123.47 dev=-17.395 sig.= 1.500 A 116 GLU CA - A 116 GLU O mod.= 141.44 id.= 117.12 dev=-24.315 sig.= 1.500 A 116 GLU CG - A 116 GLU OE1 mod.= 87.86 id.= 118.21 dev= 30.356 sig.= 1.640 A 117 MET CA - A 117 MET O mod.= 101.63 id.= 117.12 dev= 15.493 sig.= 1.500 A 117 MET CA - A 118 ILE N mod.= 132.00 id.= 115.92 dev=-16.085 sig.= 1.500 A 117 MET HA - A 117 MET CB mod.= 85.04 id.= 109.67 dev= 24.628 sig.= 1.500 A 118 ILE CA - A 118 ILE O mod.= 138.26 id.= 117.13 dev=-21.128 sig.= 1.500 A 119 LYS CA - A 119 LYS CG mod.= 135.23 id.= 115.31 dev=-19.923 sig.= 1.560 A 121 SER CA - A 122 GLU N mod.= 99.02 id.= 115.92 dev= 16.900 sig.= 1.500 A 121 SER CB - A 121 SER C mod.= 132.13 id.= 111.38 dev=-20.754 sig.= 1.500 A 122 GLU N - A 122 GLU CB mod.= 91.08 id.= 110.37 dev= 19.290 sig.= 1.620 A 122 GLU CA - A 122 GLU O mod.= 132.64 id.= 117.12 dev=-15.513 sig.= 1.500 A 122 GLU HA - A 122 GLU CB mod.= 132.64 id.= 108.97 dev=-23.675 sig.= 1.500 A 122 GLU OE1 - A 122 GLU OE2 mod.= 102.70 id.= 123.57 dev= 20.867 sig.= 1.500 A 123 ARG C - A 124 THR CA mod.= 104.25 id.= 122.10 dev= 17.842 sig.= 1.760 A 124 THR CA - A 124 THR O mod.= 139.29 id.= 117.00 dev=-22.287 sig.= 1.500 A 124 THR HA - A 124 THR CB mod.= 124.41 id.= 108.62 dev=-15.789 sig.= 1.500 A 125 LEU CA - A 125 LEU O mod.= 150.25 id.= 117.12 dev=-33.131 sig.= 1.500 A 125 LEU CD1 - A 125 LEU CD2 mod.= 92.81 id.= 110.51 dev= 17.700 sig.= 1.500 A 126 ARG CA - A 126 ARG O mod.= 95.51 id.= 117.12 dev= 21.615 sig.= 1.500 A 126 ARG CD - A 126 ARG CZ mod.= 99.71 id.= 124.51 dev= 24.798 sig.= 1.500 A 126 ARG NE - A 126 ARG NH1 mod.= 136.63 id.= 120.05 dev=-16.579 sig.= 1.500 A 126 ARG HE - A 126 ARG CZ mod.= 142.40 id.= 117.61 dev=-24.798 sig.= 1.500 A 126 ARG O - A 127 GLU N mod.= 150.36 id.= 123.47 dev=-26.886 sig.= 1.500 A 127 GLU HA - A 127 GLU CB mod.= 78.90 id.= 108.97 dev= 30.070 sig.= 1.500 A 127 GLU CG - A 127 GLU OE2 mod.= 140.33 id.= 118.21 dev=-22.121 sig.= 1.640 A 127 GLU OE1 - A 127 GLU OE2 mod.= 96.31 id.= 123.57 dev= 27.259 sig.= 1.500 A 128 ASN N - A 128 ASN CB mod.= 126.90 id.= 111.77 dev=-15.137 sig.= 1.500 A 128 ASN CA - A 128 ASN CG mod.= 128.17 id.= 112.98 dev=-15.188 sig.= 1.500 A 128 ASN HA - A 128 ASN CB mod.= 57.87 id.= 107.98 dev= 50.117 sig.= 1.500 A 129 GLN C - A 130 CYS H mod.= 138.69 id.= 119.18 dev=-19.510 sig.= 1.830 A 129 GLN C - A 130 CYS CA mod.= 102.10 id.= 122.10 dev= 19.992 sig.= 1.760 A 129 GLN O - A 130 CYS N mod.= 145.62 id.= 123.47 dev=-22.152 sig.= 1.500 A 130 CYS N - A 130 CYS CB mod.= 83.72 id.= 110.83 dev= 27.110 sig.= 1.500 A 130 CYS CA - A 130 CYS SG mod.= 98.04 id.= 113.46 dev= 15.419 sig.= 1.500 A 130 CYS CA - A 130 CYS O mod.= 100.74 id.= 117.13 dev= 16.398 sig.= 1.500 A 130 CYS O - A 131 ALA N mod.= 138.90 id.= 123.47 dev=-15.436 sig.= 1.500 A 131 ALA CA - A 132 TYR N mod.= 90.29 id.= 115.92 dev= 25.632 sig.= 1.500 A 131 ALA C - A 132 TYR H mod.= 138.58 id.= 119.18 dev=-19.406 sig.= 1.830 A 131 ALA C - A 132 TYR CA mod.= 102.24 id.= 122.10 dev= 19.851 sig.= 1.760 A 132 TYR CA - A 133 ILE N mod.= 98.85 id.= 115.92 dev= 17.071 sig.= 1.500 A 132 TYR HA - A 132 TYR CB mod.= 124.48 id.= 108.69 dev=-15.788 sig.= 1.500 A 132 TYR CB - A 132 TYR CD1 mod.= 105.01 id.= 121.08 dev= 16.071 sig.= 1.500 A 132 TYR CG - A 132 TYR CE2 mod.= 145.39 id.= 121.47 dev=-23.921 sig.= 1.500 A 132 TYR CG - A 132 TYR HD2 mod.= 95.40 id.= 119.32 dev= 23.915 sig.= 1.500 A 132 TYR CZ - A 132 TYR CD2 mod.= 97.37 id.= 119.82 dev= 22.453 sig.= 1.500 A 132 TYR HE2 - A 132 TYR CD2 mod.= 142.55 id.= 120.17 dev=-22.379 sig.= 1.500 A 132 TYR O - A 133 ILE N mod.= 150.66 id.= 123.47 dev=-27.188 sig.= 1.500 A 133 ILE CA - A 133 ILE CG1 mod.= 90.93 id.= 111.76 dev= 20.833 sig.= 1.500 A 133 ILE CA - A 134 ASN N mod.= 132.93 id.= 115.92 dev=-17.011 sig.= 1.500 A 133 ILE CB - A 133 ILE CD1 mod.= 89.98 id.= 113.96 dev= 23.986 sig.= 1.500 A 133 ILE C - A 134 ASN H mod.= 93.90 id.= 119.18 dev= 25.280 sig.= 1.830 A 133 ILE C - A 134 ASN CA mod.= 146.91 id.= 122.10 dev=-24.813 sig.= 1.760 A 133 ILE O - A 134 ASN N mod.= 107.35 id.= 123.47 dev= 16.116 sig.= 1.500 A 135 ASP CA - A 136 SER N mod.= 141.37 id.= 115.92 dev=-25.450 sig.= 1.500 A 135 ASP HA - A 135 ASP CB mod.= 84.32 id.= 108.67 dev= 24.343 sig.= 1.690 A 135 ASP OD1 - A 135 ASP OD2 mod.= 97.64 id.= 124.03 dev= 26.384 sig.= 1.500 A 135 ASP C - A 136 SER H mod.= 96.80 id.= 119.18 dev= 22.371 sig.= 1.830 A 135 ASP C - A 136 SER CA mod.= 144.01 id.= 122.10 dev=-21.915 sig.= 1.760 A 135 ASP O - A 136 SER N mod.= 97.79 id.= 123.47 dev= 25.679 sig.= 1.500 A 137 ILE CA - A 137 ILE CG1 mod.= 131.61 id.= 111.76 dev=-19.846 sig.= 1.500 A 137 ILE HA - A 137 ILE CB mod.= 91.13 id.= 108.38 dev= 17.251 sig.= 1.500 A 137 ILE HB - A 137 ILE CG1 mod.= 90.96 id.= 107.40 dev= 16.443 sig.= 1.500 A 138 GLY CA - A 139 LEU N mod.= 100.14 id.= 115.92 dev= 15.774 sig.= 1.500 A 139 LEU HA - A 139 LEU CB mod.= 125.71 id.= 109.55 dev=-16.166 sig.= 1.500 A 140 HIS N - A 140 HIS C mod.= 91.16 id.= 109.65 dev= 18.495 sig.= 1.500 A 140 HIS CA - A 140 HIS CG mod.= 135.86 id.= 113.73 dev=-22.128 sig.= 1.500 A 140 HIS CA - A 140 HIS O mod.= 147.00 id.= 117.10 dev=-29.897 sig.= 1.500 A 140 HIS CA - A 141 ARG N mod.= 96.03 id.= 115.92 dev= 19.884 sig.= 1.500 A 140 HIS CB - A 140 HIS CD2 mod.= 112.08 id.= 131.50 dev= 19.419 sig.= 1.500 A 140 HIS CG - A 140 HIS CE1 mod.= 91.66 id.= 109.26 dev= 17.600 sig.= 1.500 A 140 HIS CG - A 140 HIS NE2 mod.= 89.33 id.= 107.40 dev= 18.075 sig.= 1.500 A 140 HIS CG - A 140 HIS HD2 mod.= 144.59 id.= 126.54 dev=-18.049 sig.= 1.800 A 140 HIS ND1 - A 140 HIS CD2 mod.= 130.37 id.= 106.06 dev=-24.307 sig.= 1.500 A 140 HIS ND1 - A 140 HIS NE2 mod.= 91.31 id.= 108.33 dev= 17.019 sig.= 1.500 A 140 HIS HE1 - A 140 HIS NE2 mod.= 142.93 id.= 125.95 dev=-16.986 sig.= 1.500 A 141 ARG N - A 141 ARG C mod.= 89.66 id.= 109.24 dev= 19.585 sig.= 1.500 A 141 ARG CD - A 141 ARG CZ mod.= 140.06 id.= 124.51 dev=-15.547 sig.= 1.500 A 141 ARG NE - A 141 ARG NH1 mod.= 103.19 id.= 120.05 dev= 16.860 sig.= 1.500 A 141 ARG HE - A 141 ARG CZ mod.= 102.04 id.= 117.61 dev= 15.570 sig.= 1.500 A 142 VAL N - A 142 VAL CB mod.= 92.77 id.= 111.44 dev= 18.676 sig.= 1.500 A 143 GLU CA - A 143 GLU CG mod.= 90.80 id.= 113.44 dev= 22.640 sig.= 1.500 A 144 ASN CA - A 144 ASN CG mod.= 94.53 id.= 112.98 dev= 18.446 sig.= 1.500 A 144 ASN CA - A 145 VAL N mod.= 137.12 id.= 115.92 dev=-21.208 sig.= 1.500 A 144 ASN HA - A 144 ASN CB mod.= 92.20 id.= 107.98 dev= 15.786 sig.= 1.500 A 144 ASN OD1 - A 144 ASN ND2 mod.= 101.81 id.= 122.57 dev= 20.752 sig.= 1.500 A 144 ASN O - A 145 VAL N mod.= 107.11 id.= 123.47 dev= 16.361 sig.= 1.500 A 146 SER CB - A 146 SER C mod.= 95.14 id.= 111.38 dev= 16.241 sig.= 1.500 A 147 HIS CG - A 147 HIS CE1 mod.= 84.99 id.= 109.26 dev= 24.270 sig.= 1.500 A 147 HIS ND1 - A 147 HIS NE2 mod.= 126.95 id.= 108.33 dev=-18.618 sig.= 1.500 A 147 HIS HE1 - A 147 HIS NE2 mod.= 107.33 id.= 125.95 dev= 18.622 sig.= 1.500 A 148 THR N - A 148 THR CB mod.= 136.91 id.= 111.13 dev=-25.784 sig.= 1.500 A 148 THR CA - A 149 GLU N mod.= 131.46 id.= 115.92 dev=-15.541 sig.= 1.500 A 148 THR C - A 149 GLU H mod.= 98.87 id.= 119.18 dev= 20.305 sig.= 1.830 A 148 THR C - A 149 GLU CA mod.= 141.93 id.= 122.10 dev=-19.836 sig.= 1.760 A 148 THR O - A 149 GLU N mod.= 107.51 id.= 123.47 dev= 15.962 sig.= 1.500 A 149 GLU CA - A 149 GLU O mod.= 93.03 id.= 120.61 dev= 27.581 sig.= 1.500 A 149 GLU HA - A 149 GLU CB mod.= 88.00 id.= 108.97 dev= 20.965 sig.= 1.500 A 150 PRO CA - A 150 PRO CD mod.= 139.56 id.= 112.41 dev=-27.154 sig.= 1.500 A 150 PRO CA - A 150 PRO CG mod.= 83.72 id.= 103.51 dev= 19.790 sig.= 1.500 A 150 PRO CA - A 151 ALA N mod.= 97.36 id.= 115.92 dev= 18.561 sig.= 1.500 A 150 PRO HA - A 150 PRO CB mod.= 134.25 id.= 109.39 dev=-24.860 sig.= 1.500 A 150 PRO C - A 151 ALA H mod.= 140.41 id.= 119.18 dev=-21.239 sig.= 1.830 A 150 PRO C - A 151 ALA CA mod.= 100.43 id.= 122.10 dev= 21.666 sig.= 1.760 A 151 ALA CA - A 151 ALA O mod.= 90.04 id.= 117.16 dev= 27.120 sig.= 1.570 A 151 ALA O - A 152 VAL N mod.= 140.75 id.= 123.47 dev=-17.277 sig.= 1.500 A 152 VAL CG1 - A 152 VAL CG2 mod.= 86.41 id.= 110.68 dev= 24.270 sig.= 1.500 A 153 SER CA - A 153 SER O mod.= 144.16 id.= 117.18 dev=-26.975 sig.= 1.500 A 153 SER O - A 154 LEU N mod.= 99.04 id.= 123.47 dev= 24.429 sig.= 1.500 A 154 LEU N - A 154 LEU CB mod.= 86.11 id.= 108.96 dev= 22.846 sig.= 1.500 A 154 LEU CA - A 154 LEU O mod.= 139.01 id.= 117.12 dev=-21.886 sig.= 1.500 A 154 LEU HA - A 154 LEU CB mod.= 131.81 id.= 109.55 dev=-22.262 sig.= 1.500 A 154 LEU CB - A 154 LEU CD1 mod.= 126.55 id.= 110.88 dev=-15.674 sig.= 1.500 A 154 LEU HG - A 154 LEU CD1 mod.= 63.62 id.= 108.05 dev= 44.429 sig.= 1.500 A 154 LEU CD1 - A 154 LEU CD2 mod.= 129.71 id.= 110.51 dev=-19.204 sig.= 1.500 A 154 LEU O - A 155 HIS N mod.= 102.97 id.= 123.47 dev= 20.503 sig.= 1.500 A 155 HIS CB - A 155 HIS CD2 mod.= 107.76 id.= 131.50 dev= 23.741 sig.= 1.500 A 155 HIS CG - A 155 HIS NE2 mod.= 79.73 id.= 107.40 dev= 27.668 sig.= 1.500 A 155 HIS CG - A 155 HIS HD2 mod.= 154.22 id.= 126.54 dev=-27.674 sig.= 1.800 A 155 HIS ND1 - A 155 HIS CD2 mod.= 129.72 id.= 106.06 dev=-23.654 sig.= 1.500 A 156 LEU N - A 156 LEU CB mod.= 125.57 id.= 108.96 dev=-16.613 sig.= 1.500 A 156 LEU CA - A 156 LEU O mod.= 91.57 id.= 117.12 dev= 25.552 sig.= 1.500 A 156 LEU CA - A 157 TYR N mod.= 147.05 id.= 115.92 dev=-31.131 sig.= 1.500 A 156 LEU HA - A 156 LEU CB mod.= 85.54 id.= 109.55 dev= 24.007 sig.= 1.500 A 156 LEU HG - A 156 LEU CD1 mod.= 134.26 id.= 108.05 dev=-26.203 sig.= 1.500 A 156 LEU CD1 - A 156 LEU CD2 mod.= 93.35 id.= 110.51 dev= 17.156 sig.= 1.500 A 156 LEU C - A 157 TYR H mod.= 95.13 id.= 119.18 dev= 24.042 sig.= 1.830 A 156 LEU C - A 157 TYR CA mod.= 145.69 id.= 122.10 dev=-23.590 sig.= 1.760 A 157 TYR N - A 157 TYR C mod.= 134.95 id.= 109.45 dev=-25.504 sig.= 1.500 A 157 TYR CA - A 157 TYR CG mod.= 96.86 id.= 114.75 dev= 17.887 sig.= 1.550 A 157 TYR CA - A 158 SER N mod.= 132.85 id.= 115.92 dev=-16.932 sig.= 1.500 A 157 TYR HA - A 157 TYR CB mod.= 87.48 id.= 108.69 dev= 21.211 sig.= 1.500 A 158 SER HA - A 158 SER CB mod.= 124.15 id.= 108.52 dev=-15.636 sig.= 1.500 A 158 SER C - A 159 PRO CD mod.= 108.47 id.= 124.00 dev= 15.536 sig.= 1.500 A 159 PRO CA - A 159 PRO CD mod.= 132.37 id.= 112.41 dev=-19.964 sig.= 1.500 A 159 PRO CA - A 159 PRO O mod.= 101.44 id.= 120.61 dev= 19.170 sig.= 1.500 A 159 PRO HA - A 159 PRO CB mod.= 130.52 id.= 109.39 dev=-21.129 sig.= 1.500 A 159 PRO O - A 160 PRO N mod.= 145.22 id.= 121.02 dev=-24.200 sig.= 1.530 A 160 PRO CA - A 160 PRO CD mod.= 91.36 id.= 112.41 dev= 21.045 sig.= 1.500 A 160 PRO C - A 161 PHE H mod.= 138.41 id.= 119.18 dev=-19.233 sig.= 1.830 A 160 PRO C - A 161 PHE CA mod.= 102.41 id.= 122.10 dev= 19.680 sig.= 1.760 A 161 PHE N - A 161 PHE C mod.= 89.56 id.= 109.45 dev= 19.888 sig.= 1.500 A 161 PHE CA - A 161 PHE CG mod.= 132.74 id.= 114.75 dev=-17.994 sig.= 1.550 A 161 PHE CD1 - A 161 PHE CZ mod.= 102.79 id.= 120.32 dev= 17.531 sig.= 1.500 A 161 PHE HE1 - A 161 PHE CZ mod.= 137.41 id.= 119.88 dev=-17.526 sig.= 1.500 A 162 ASP N - A 162 ASP C mod.= 93.60 id.= 109.24 dev= 15.639 sig.= 1.500 A 162 ASP CA - A 162 ASP CG mod.= 92.22 id.= 113.40 dev= 21.181 sig.= 1.640 A 162 ASP HA - A 162 ASP CB mod.= 131.22 id.= 108.67 dev=-22.559 sig.= 1.690 A 162 ASP C - A 163 THR H mod.= 142.52 id.= 119.18 dev=-23.345 sig.= 1.830 A 162 ASP C - A 163 THR CA mod.= 98.31 id.= 122.10 dev= 23.786 sig.= 1.760 A 163 THR CA - A 163 THR O mod.= 100.03 id.= 117.00 dev= 16.977 sig.= 1.500 A 164 CYS CA - A 164 CYS O mod.= 132.68 id.= 117.13 dev=-15.545 sig.= 1.500 A 165 HIS CA - A 166 ALA N mod.= 137.55 id.= 115.92 dev=-21.638 sig.= 1.500 A 165 HIS CB - A 165 HIS ND1 mod.= 150.47 id.= 122.44 dev=-28.029 sig.= 1.500 A 165 HIS CG - A 165 HIS CE1 mod.= 136.07 id.= 109.26 dev=-26.811 sig.= 1.500 A 165 HIS ND1 - A 165 HIS NE2 mod.= 90.41 id.= 108.33 dev= 17.920 sig.= 1.500 A 165 HIS CE1 - A 165 HIS CD2 mod.= 125.72 id.= 108.95 dev=-16.776 sig.= 1.500 A 165 HIS HE1 - A 165 HIS NE2 mod.= 143.86 id.= 125.95 dev=-17.908 sig.= 1.500 A 165 HIS C - A 166 ALA H mod.= 88.20 id.= 119.18 dev= 30.973 sig.= 1.830 A 165 HIS C - A 166 ALA CA mod.= 152.61 id.= 122.10 dev=-30.512 sig.= 1.760 A 165 HIS O - A 166 ALA N mod.= 102.11 id.= 123.47 dev= 21.359 sig.= 1.500 A 166 ALA N - A 166 ALA CB mod.= 127.35 id.= 109.91 dev=-17.441 sig.= 1.500 A 166 ALA N - A 166 ALA C mod.= 88.21 id.= 109.63 dev= 21.422 sig.= 1.500 A 166 ALA CA - A 167 PHE N mod.= 96.12 id.= 115.92 dev= 19.799 sig.= 1.500 A 166 ALA O - A 167 PHE N mod.= 141.01 id.= 123.47 dev=-17.543 sig.= 1.500 A 167 PHE CA - A 167 PHE O mod.= 143.74 id.= 117.23 dev=-26.507 sig.= 2.130 A 167 PHE CB - A 167 PHE CD2 mod.= 98.16 id.= 120.97 dev= 22.813 sig.= 1.500 A 167 PHE CG - A 167 PHE HD2 mod.= 139.66 id.= 119.59 dev=-20.067 sig.= 1.500 A 167 PHE CG - A 167 PHE CE2 mod.= 100.55 id.= 120.62 dev= 20.071 sig.= 1.500 A 167 PHE C - A 168 ASP H mod.= 100.29 id.= 119.18 dev= 18.882 sig.= 1.830 A 167 PHE C - A 168 ASP CA mod.= 140.51 id.= 122.10 dev=-18.415 sig.= 1.760 A 167 PHE O - A 168 ASP N mod.= 94.76 id.= 123.47 dev= 28.705 sig.= 1.500 A 169 GLN CA - A 169 GLN O mod.= 90.83 id.= 117.12 dev= 26.298 sig.= 1.500 A 169 GLN CG - A 169 GLN OE1 mod.= 147.10 id.= 121.40 dev=-25.700 sig.= 1.500 A 169 GLN OE1 - A 169 GLN NE2 mod.= 98.91 id.= 122.47 dev= 23.558 sig.= 1.500 A 169 GLN C - A 170 ARG H mod.= 100.54 id.= 119.18 dev= 18.639 sig.= 1.830 A 169 GLN C - A 170 ARG CA mod.= 140.29 id.= 122.10 dev=-18.199 sig.= 1.760 A 170 ARG N - A 170 ARG C mod.= 126.71 id.= 109.24 dev=-17.474 sig.= 1.500 A 171 THR N - A 171 THR CB mod.= 87.86 id.= 111.13 dev= 23.268 sig.= 1.500 A 171 THR N - A 171 THR C mod.= 138.15 id.= 109.41 dev=-28.735 sig.= 1.500 A 171 THR CA - A 171 THR O mod.= 132.54 id.= 117.00 dev=-15.533 sig.= 1.500 A 171 THR HA - A 171 THR CB mod.= 143.21 id.= 108.62 dev=-34.585 sig.= 1.500 A 171 THR HB - A 171 THR OG1 mod.= 127.41 id.= 108.88 dev=-18.534 sig.= 1.500 A 173 HIS CA - A 174 LYS N mod.= 94.87 id.= 115.92 dev= 21.045 sig.= 1.500 A 173 HIS HA - A 173 HIS CB mod.= 135.21 id.= 108.68 dev=-26.529 sig.= 1.670 A 173 HIS CB - A 173 HIS ND1 mod.= 152.90 id.= 122.44 dev=-30.464 sig.= 1.500 A 173 HIS CB - A 173 HIS CD2 mod.= 109.75 id.= 131.50 dev= 21.747 sig.= 1.500 A 173 HIS CG - A 173 HIS CE1 mod.= 138.96 id.= 109.26 dev=-29.698 sig.= 1.500 A 173 HIS HD1 - A 173 HIS CE1 mod.= 95.69 id.= 125.37 dev= 29.683 sig.= 1.850 A 173 HIS C - A 174 LYS H mod.= 153.32 id.= 119.18 dev=-34.139 sig.= 1.830 A 173 HIS C - A 174 LYS CA mod.= 87.52 id.= 122.10 dev= 34.573 sig.= 1.760 A 173 HIS O - A 174 LYS N mod.= 154.02 id.= 123.47 dev=-30.547 sig.= 1.500 A 174 LYS N - A 174 LYS CB mod.= 91.12 id.= 110.37 dev= 19.250 sig.= 1.620 A 174 LYS HA - A 174 LYS CB mod.= 133.83 id.= 108.97 dev=-24.861 sig.= 1.500 A 175 ASN N - A 175 ASN C mod.= 93.53 id.= 109.24 dev= 15.712 sig.= 1.500 A 175 ASN CA - A 176 LYS N mod.= 94.19 id.= 115.92 dev= 21.723 sig.= 1.500 A 175 ASN C - A 176 LYS H mod.= 139.10 id.= 119.18 dev=-19.922 sig.= 1.830 A 175 ASN C - A 176 LYS CA mod.= 101.71 id.= 122.10 dev= 20.383 sig.= 1.760 A 175 ASN O - A 176 LYS N mod.= 151.11 id.= 123.47 dev=-27.639 sig.= 1.500 A 176 LYS CA - A 176 LYS CG mod.= 132.04 id.= 115.31 dev=-16.729 sig.= 1.560 A 176 LYS CA - A 177 VAL N mod.= 133.09 id.= 115.92 dev=-17.174 sig.= 1.500 A 176 LYS O - A 177 VAL N mod.= 104.90 id.= 123.47 dev= 18.569 sig.= 1.500 A 177 VAL HB - A 177 VAL CG1 mod.= 92.42 id.= 107.60 dev= 15.181 sig.= 1.500 A 178 THR CA - A 178 THR CG2 mod.= 96.65 id.= 112.91 dev= 16.257 sig.= 1.500 A 178 THR HB - A 178 THR OG1 mod.= 93.63 id.= 108.88 dev= 15.249 sig.= 1.500 A 178 THR C - A 179 MET H mod.= 98.89 id.= 119.18 dev= 20.285 sig.= 1.830 A 178 THR C - A 179 MET CA mod.= 141.94 id.= 122.10 dev=-19.843 sig.= 1.760 A 178 THR O - A 179 MET N mod.= 106.35 id.= 123.47 dev= 17.122 sig.= 1.500 A 179 MET HA - A 179 MET CB mod.= 93.18 id.= 109.67 dev= 16.495 sig.= 1.500 A 179 MET O - A 180 THR N mod.= 141.47 id.= 123.47 dev=-18.000 sig.= 1.500 A 180 THR N - A 180 THR C mod.= 89.88 id.= 109.41 dev= 19.533 sig.= 1.500 A 180 THR CA - A 180 THR O mod.= 140.44 id.= 117.00 dev=-23.436 sig.= 1.500 A 181 PHE CB - A 181 PHE CD1 mod.= 143.03 id.= 120.97 dev=-22.059 sig.= 1.500 A 181 PHE CG - A 181 PHE CE1 mod.= 147.94 id.= 120.62 dev=-27.312 sig.= 1.500 A 181 PHE CD1 - A 181 PHE CZ mod.= 101.83 id.= 120.32 dev= 18.493 sig.= 1.500 A 181 PHE HD1 - A 181 PHE CE1 mod.= 92.49 id.= 119.79 dev= 27.299 sig.= 1.500 A 181 PHE HE1 - A 181 PHE CZ mod.= 137.89 id.= 119.88 dev=-18.010 sig.= 1.500 A 181 PHE CZ - A 181 PHE CD2 mod.= 101.25 id.= 120.32 dev= 19.071 sig.= 1.500 A 181 PHE CD2 - A 181 PHE HE2 mod.= 138.60 id.= 119.79 dev=-18.810 sig.= 1.500 A 181 PHE O - A 182 HIS N mod.= 141.59 id.= 123.47 dev=-18.125 sig.= 1.500 A 182 HIS N - A 182 HIS C mod.= 86.72 id.= 109.65 dev= 22.932 sig.= 1.500 A 182 HIS CA - A 182 HIS O mod.= 97.22 id.= 117.10 dev= 19.876 sig.= 1.500 A 182 HIS ND1 - A 182 HIS NE2 mod.= 132.88 id.= 108.33 dev=-24.551 sig.= 1.500 A 182 HIS CE1 - A 182 HIS CD2 mod.= 89.65 id.= 108.95 dev= 19.296 sig.= 1.500 A 182 HIS HE1 - A 182 HIS NE2 mod.= 101.42 id.= 125.95 dev= 24.524 sig.= 1.500 A 183 SER CB - A 183 SER C mod.= 127.84 id.= 111.38 dev=-16.457 sig.= 1.500 A 185 PHE CB - A 185 PHE CD1 mod.= 150.10 id.= 120.97 dev=-29.127 sig.= 1.500 A 185 PHE CB - A 185 PHE CD2 mod.= 104.50 id.= 120.97 dev= 16.473 sig.= 1.500 A 185 PHE CZ - A 185 PHE CD2 mod.= 95.72 id.= 120.32 dev= 24.606 sig.= 1.500 A 185 PHE CD2 - A 185 PHE HE2 mod.= 144.39 id.= 119.79 dev=-24.598 sig.= 1.500 A 186 GLY CA - A 187 ILE N mod.= 93.07 id.= 115.92 dev= 22.848 sig.= 1.500 A 186 GLY C - A 187 ILE H mod.= 137.51 id.= 119.18 dev=-18.330 sig.= 1.830 A 186 GLY C - A 187 ILE CA mod.= 103.30 id.= 122.10 dev= 18.793 sig.= 1.760 A 186 GLY O - A 187 ILE N mod.= 140.79 id.= 123.47 dev=-17.317 sig.= 1.500 A 187 ILE CA - A 187 ILE CG1 mod.= 132.49 id.= 111.76 dev=-20.735 sig.= 1.500 A 187 ILE CB - A 187 ILE C mod.= 134.13 id.= 111.76 dev=-22.367 sig.= 1.500 A 187 ILE O - A 188 ARG N mod.= 103.59 id.= 123.47 dev= 19.875 sig.= 1.500 A 188 ARG C - A 189 THR CA mod.= 103.41 id.= 122.10 dev= 18.687 sig.= 1.760 A 189 THR C - A 190 PRO CD mod.= 102.27 id.= 124.00 dev= 21.734 sig.= 1.500 A 189 THR O - A 190 PRO N mod.= 92.29 id.= 121.02 dev= 28.731 sig.= 1.530 A 190 PRO HA - A 190 PRO CB mod.= 128.68 id.= 109.39 dev=-19.294 sig.= 1.500 A 901 2CO N - A 901 2CO CB mod.= 95.66 id.= 110.67 dev= 15.012 sig.= 1.500 **** Torsion angle outliers **** Torsion angle deviations from the ideal >10.000Sigma will be monitored A 83 SER CA - A 84 SER CA mod.= 126.26 id.= 180.00 per.= 1 dev= 53.74 sig.= 5.00 **** Chiral volume outliers **** Chiral volume deviations from the ideal >10.000Sigma will be monitored A 6 LEU CA mod.= 5.39 id.= 2.66 dev= -2.728 sig.= 0.200 A 7 LEU CA mod.= 4.91 id.= 2.66 dev= -2.250 sig.= 0.200 A 128 ASN CA mod.= 0.12 id.= 2.54 dev= 2.422 sig.= 0.200 A 162 ASP CA mod.= 5.33 id.= 2.55 dev= -2.783 sig.= 0.200 **** Large deviation of atoms from planarity **** Deviations from the planarity >10.000Sigma will be monitored Atom: A 5 GLU CD deviation= -0.21 sigma.= 0.02 Atom: A 10 ARG CD deviation= -0.50 sigma.= 0.02 Atom: A 10 ARG HE deviation= 0.47 sigma.= 0.02 Atom: A 10 ARG HH11 deviation= 0.29 sigma.= 0.02 Atom: A 17 ARG CZ deviation= 0.33 sigma.= 0.02 Atom: A 17 ARG HH11 deviation= -0.27 sigma.= 0.02 Atom: A 17 ARG HH21 deviation= -0.32 sigma.= 0.02 Atom: A 20 HIS ND1 deviation= 0.30 sigma.= 0.02 Atom: A 20 HIS HD2 deviation= -0.27 sigma.= 0.02 Atom: A 20 HIS HE1 deviation= -0.39 sigma.= 0.02 Atom: A 20 HIS HE2 deviation= 0.42 sigma.= 0.02 Atom: A 20 HIS C deviation= -0.22 sigma.= 0.02 Atom: A 21 GLU C deviation= -0.22 sigma.= 0.02 Atom: A 23 PHE HE1 deviation= 0.25 sigma.= 0.02 Atom: A 23 PHE HZ deviation= -0.30 sigma.= 0.02 Atom: A 32 GLU C deviation= -0.26 sigma.= 0.02 Atom: A 40 TYR CB deviation= 0.21 sigma.= 0.02 Atom: A 40 TYR HD1 deviation= -0.30 sigma.= 0.02 Atom: A 40 TYR HD2 deviation= -0.27 sigma.= 0.02 Atom: A 40 TYR HE2 deviation= 0.24 sigma.= 0.02 Atom: A 40 TYR OH deviation= -0.28 sigma.= 0.02 Atom: A 47 TRP CE2 deviation= -0.32 sigma.= 0.02 Atom: A 47 TRP HH2 deviation= -0.22 sigma.= 0.02 Atom: A 47 TRP HE3 deviation= 0.31 sigma.= 0.02 Atom: A 47 TRP HZ2 deviation= 0.44 sigma.= 0.02 Atom: A 50 TYR CZ deviation= -0.22 sigma.= 0.02 Atom: A 50 TYR HD1 deviation= -0.45 sigma.= 0.02 Atom: A 50 TYR HD2 deviation= -0.26 sigma.= 0.02 Atom: A 50 TYR HE1 deviation= 0.47 sigma.= 0.02 Atom: A 50 TYR HE2 deviation= 0.30 sigma.= 0.02 Atom: A 50 TYR OH deviation= -0.32 sigma.= 0.02 Atom: A 53 PHE CG deviation= 0.22 sigma.= 0.02 Atom: A 53 PHE HD1 deviation= -0.27 sigma.= 0.02 Atom: A 56 TYR HD1 deviation= 0.24 sigma.= 0.02 Atom: A 58 TYR CB deviation= 0.21 sigma.= 0.02 Atom: A 58 TYR CG deviation= 0.22 sigma.= 0.02 Atom: A 58 TYR HD2 deviation= -0.57 sigma.= 0.02 Atom: A 58 TYR HE1 deviation= -0.44 sigma.= 0.02 Atom: A 58 TYR HE2 deviation= 0.25 sigma.= 0.02 Atom: A 60 ARG CD deviation= -0.35 sigma.= 0.02 Atom: A 60 ARG CZ deviation= -0.29 sigma.= 0.02 Atom: A 60 ARG HE deviation= 0.46 sigma.= 0.02 Atom: A 60 ARG HH11 deviation= 0.36 sigma.= 0.02 Atom: A 60 ARG HH21 deviation= 0.36 sigma.= 0.02 Atom: A 60 ARG HH22 deviation= -0.35 sigma.= 0.02 Atom: A 61 ASN CG deviation= 0.22 sigma.= 0.02 Atom: A 63 VAL C deviation= 0.23 sigma.= 0.02 Atom: A 70 PHE CB deviation= 0.21 sigma.= 0.02 Atom: A 70 PHE HD1 deviation= 0.35 sigma.= 0.02 Atom: A 70 PHE HD2 deviation= -0.45 sigma.= 0.02 Atom: A 70 PHE HE1 deviation= -0.49 sigma.= 0.02 Atom: A 70 PHE HZ deviation= 0.34 sigma.= 0.02 Atom: A 71 ASN CG deviation= -0.21 sigma.= 0.02 Atom: A 72 LEU C deviation= -0.23 sigma.= 0.02 Atom: A 77 TRP CE2 deviation= -0.29 sigma.= 0.02 Atom: A 77 TRP HD1 deviation= -0.52 sigma.= 0.02 Atom: A 77 TRP HE1 deviation= 0.43 sigma.= 0.02 Atom: A 77 TRP HE3 deviation= 0.45 sigma.= 0.02 Atom: A 77 TRP HZ3 deviation= -0.28 sigma.= 0.02 Atom: A 77 TRP HZ2 deviation= 0.23 sigma.= 0.02 Atom: A 81 HIS CG deviation= -0.24 sigma.= 0.02 Atom: A 83 SER C deviation= 0.20 sigma.= 0.02 Atom: A 86 HIS CB deviation= -0.20 sigma.= 0.02 Atom: A 86 HIS HD1 deviation= 0.22 sigma.= 0.02 Atom: A 86 HIS HE1 deviation= -0.30 sigma.= 0.02 Atom: A 88 HIS HD2 deviation= -0.25 sigma.= 0.02 Atom: A 88 HIS HE1 deviation= -0.38 sigma.= 0.02 Atom: A 88 HIS HE2 deviation= 0.28 sigma.= 0.02 Atom: A 92 HIS HD2 deviation= 0.21 sigma.= 0.02 Atom: A 92 HIS HE1 deviation= 0.30 sigma.= 0.02 Atom: A 92 HIS HE2 deviation= -0.35 sigma.= 0.02 Atom: A 94 PHE HD2 deviation= -0.37 sigma.= 0.02 Atom: A 94 PHE HE2 deviation= 0.35 sigma.= 0.02 Atom: A 96 LYS C deviation= 0.22 sigma.= 0.02 Atom: A 107 PHE HD1 deviation= 0.22 sigma.= 0.02 Atom: A 107 PHE HE2 deviation= 0.33 sigma.= 0.02 Atom: A 107 PHE HZ deviation= -0.37 sigma.= 0.02 Atom: A 107 PHE C deviation= 0.29 sigma.= 0.02 Atom: A 109 TRP CG deviation= -0.33 sigma.= 0.02 Atom: A 109 TRP HD1 deviation= 0.30 sigma.= 0.02 Atom: A 109 TRP HH2 deviation= 0.54 sigma.= 0.02 Atom: A 109 TRP HZ3 deviation= -0.32 sigma.= 0.02 Atom: A 109 TRP HZ2 deviation= -0.35 sigma.= 0.02 Atom: A 113 LYS C deviation= -0.21 sigma.= 0.02 Atom: A 120 LYS C deviation= -0.23 sigma.= 0.02 Atom: A 132 TYR CB deviation= -0.25 sigma.= 0.02 Atom: A 132 TYR CG deviation= -0.23 sigma.= 0.02 Atom: A 132 TYR HD1 deviation= 0.24 sigma.= 0.02 Atom: A 132 TYR HD2 deviation= 0.24 sigma.= 0.02 Atom: A 140 HIS CB deviation= 0.23 sigma.= 0.02 Atom: A 140 HIS CE1 deviation= 0.21 sigma.= 0.02 Atom: A 140 HIS HD1 deviation= -0.48 sigma.= 0.02 Atom: A 140 HIS HE1 deviation= 0.55 sigma.= 0.02 Atom: A 140 HIS HE2 deviation= -0.55 sigma.= 0.02 Atom: A 141 ARG CD deviation= 0.27 sigma.= 0.02 Atom: A 141 ARG HE deviation= -0.31 sigma.= 0.02 Atom: A 144 ASN CG deviation= 0.33 sigma.= 0.02 Atom: A 146 SER C deviation= -0.23 sigma.= 0.02 Atom: A 147 HIS ND1 deviation= 0.22 sigma.= 0.02 Atom: A 147 HIS HE1 deviation= -0.37 sigma.= 0.02 Atom: A 147 HIS HE2 deviation= 0.32 sigma.= 0.02 Atom: A 157 TYR CG deviation= -0.23 sigma.= 0.02 Atom: A 160 PRO N deviation= 0.23 sigma.= 0.02 Atom: A 161 PHE CB deviation= 0.21 sigma.= 0.02 Atom: A 161 PHE HD1 deviation= -0.39 sigma.= 0.02 Atom: A 161 PHE HE1 deviation= 0.28 sigma.= 0.02 Atom: A 165 HIS HE2 deviation= 0.24 sigma.= 0.02 Atom: A 167 PHE CE2 deviation= -0.25 sigma.= 0.02 Atom: A 167 PHE HD2 deviation= 0.31 sigma.= 0.02 Atom: A 167 PHE HE2 deviation= -0.68 sigma.= 0.02 Atom: A 167 PHE HZ deviation= 0.68 sigma.= 0.02 Atom: A 170 ARG CD deviation= -0.51 sigma.= 0.02 Atom: A 170 ARG HE deviation= 0.44 sigma.= 0.02 Atom: A 170 ARG HH11 deviation= 0.33 sigma.= 0.02 Atom: A 173 HIS HD1 deviation= -0.21 sigma.= 0.02 Atom: A 173 HIS HE1 deviation= 0.21 sigma.= 0.02 Atom: A 182 HIS CB deviation= 0.39 sigma.= 0.02 Atom: A 182 HIS HD1 deviation= -0.50 sigma.= 0.02 Atom: A 182 HIS HD2 deviation= -0.27 sigma.= 0.02 Atom: A 182 HIS HE1 deviation= 0.45 sigma.= 0.02 Atom: A 183 SER C deviation= -0.29 sigma.= 0.02 Atom: A 185 PHE HD1 deviation= -0.40 sigma.= 0.02 Atom: A 185 PHE HD2 deviation= -0.26 sigma.= 0.02 Atom: A 185 PHE HE1 deviation= 0.64 sigma.= 0.02 Atom: A 185 PHE HE2 deviation= 0.34 sigma.= 0.02 Atom: A 185 PHE HZ deviation= -0.65 sigma.= 0.02 Atom: A 186 GLY C deviation= -0.24 sigma.= 0.02 **** VDW outliers **** VDW deviations from the ideal >10.000Sigma or dist < 1.000 will be monitored A 93 CYS SG . - A 157 TYR HE1 . mod.= 0.683 id.= 3.000 dev= -2.32 sig.= 0.20 sym.= 1 0 0 0 ncs 1 type = 1 A 125 LEU C . - A 126 ARG H3 . mod.= 0.947 id.= 2.950 dev= -2.00 sig.= 0.20 sym.= 1 0 0 0 ncs 1 type = 1 Limits of asymmetric unit : 1.00 1.00 0.13 Grid spacing to be used : 112 112 224 Maximuum H,K,L : 29 29 62 Minimum acceptable grid spacing: 70 70 148 Limits of asymmetric unit : 1.00 1.00 0.13 Grid spacing to be used : 112 112 224 Maximuum H,K,L : 29 29 62 Minimum acceptable grid spacing: 70 70 148 Weight matrix 4.48087864E-02 Actual weight 7.4996662 is applied to the X-ray term Norm of X_ray positional gradient 42.0 Norm of Geom. positional gradient 0.111E+04 Norm of X_ray B-factor gradient 108. Norm of Geom. B-factor gradient 0.327E+05 Product of X_ray and Geom posit. gradients 0.132E+09 Cosine of angle between them 0.291 Product of X_ray and Geom B-fact gradients -0.216E+07 Cosine of angle between them -0.000 Residuals: XRAY= 0.6401E+06 GEOM= 0.4127E+06 TOTAL= 0.1053E+07 function value 1052842.4 ------------------------------------------------------------------------------- Restraint type N restraints Rms Delta Av(Sigma) Bond distances: refined atoms 1554 0.207 0.013 Bond distances: others 1416 0.035 0.017 Bond angles : refined atoms 2094 12.680 1.644 Bond angles : others 3288 6.705 1.586 Torsion angles, period 1. refined 181 15.847 5.000 Torsion angles, period 2. refined 90 37.576 22.778 Torsion angles, period 3. refined 268 20.422 15.000 Torsion angles, period 4. refined 9 21.683 15.000 Chiral centres: refined atoms 196 0.925 0.200 Planar groups: refined atoms 1715 0.071 0.020 Planar groups: others 345 0.191 0.020 VDW repulsions: refined_atoms 424 0.336 0.200 VDW repulsions.others 1637 0.347 0.200 VDW; torsion: refined_atoms 650 0.267 0.200 VDW; torsion.others 1063 0.247 0.200 HBOND: refined_atoms 237 0.277 0.200 HBOND.others 8 0.143 0.200 Metal-ion: refined_atoms 1 0.221 0.200 VDW repulsions: symmetry: refined_atoms 13 0.237 0.200 VDW repulsions: symmetry: others 39 0.331 0.200 HBOND: symmetry: refined_atoms 18 0.306 0.200 M. chain bond B values: refined atoms 742 0.000 1.641 M. chain bond B values: others 742 0.000 1.641 M. chain angle B values: refined atoms 917 0.000 2.462 M. chain angle B values: others 918 0.000 2.462 S. chain bond B values: refined atoms 811 0.000 1.641 S. chain bond B values: others 810 0.000 1.641 S. chain angle B values: refined atoms 1177 0.000 2.461 S. chain angle B values: others 1178 0.000 2.461 Long range B values: refined atoms 1912 0.000 19.150 Long range B values: others 1830 0.000 18.949 ------------------------------------------------------------------------------- ----------------------------------------------------------------------------- Overall scale should be multiplied by 1.0000 Overall : scale = 0.0395, B = -1.2946 Partial structure 1: scale = 0.3698, B = 28.8235 Overall anisotropic scale factors B11 = -0.31 B22 = -0.31 B33 = 0.63 B12 = 0.00 B13 = 0.00 B23 = 0.00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- **** Things for loggraph, R factor and others **** $TABLE: Cycle 1. Rfactor analysis, F distribution v resln : $GRAPHS:Cycle 1.