############################################################### ############################################################### ############################################################### ### CCP4 7.0.078: Refmac version 5.8.0258 : 09/10/19## ############################################################### User: maly Run date: 28/ 5/2020 Run time: 09:58:06 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 38.62 1.72 resi MLKF meth CGMAT bref MIXED Data line--- scal type SIMP LSSC ANISO EXPE Data line--- solvent YES Data line--- ncyc 13 Data line--- bins 4 Data line--- monitor MEDIum Data line--- free 0 Data line--- END OPENED INPUT MTZ FILE Logical Name: HKLIN Filename: 1H87_dui_R.mtz LABIN FP=F_FROMDIALS SIGFP=SIGF_FROMDIALS FREE=FREE **** Input and Default parameters# **** Input coordinate file. Logical name - XYZIN actual file name - 1H87_single_shaken.pdb Output coordinate file. Logical name - XYZOUT actual file name - 1H87_dui_R00_1-72A.pdb Input reflection file. Logical name - HKLIN actual file name - 1H87_dui_R.mtz Output reflection file. Logical name - HKLOUT actual file name - 1H87_dui_R00_1-72A.mtz Cell from mtz : 77.243 77.243 38.656 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 0.0845 Refinement of mixed isotropic and anisotropic Bfactors Refinement resln : 38.6230 1.7200 Estimated number of reflections : 16301 Free R exclusion - flag equals: 0 Auto weighting. An attempt Refinement cycles : 13 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: 38.6230 1.7200 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 :1H87_single_shaken.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 : 1217 Number of residues : 291 Number of chains : 10 I am reading library. Please wait. mon_lib.cif WARNING : link:SS is found dist = 2.294 ideal_dist= 2.031 ch:AAA res: 6 CYS at:SG .->AAA res: 127 CYS at:SG . WARNING : link:SS is found dist = 2.019 ideal_dist= 2.031 ch:AAA res: 30 CYS at:SG .->AAA res: 115 CYS at:SG . WARNING : link:SS is found dist = 1.652 ideal_dist= 2.031 ch:AAA res: 64 CYS at:SG .->AAA res: 80 CYS at:SG . WARNING : link:SS is found dist = 1.949 ideal_dist= 2.031 ch:AAA res: 76 CYS at:SG .->AAA res: 94 CYS at:SG . INFO: link is found (not be used) dist= 2.871 ideal_dist= 2.495 ch:AaA res: 284 DO3 at:N1 .->ch:AgA res: 290 GD at:GD . INFO: link is found (not be used) dist= 2.831 ideal_dist= 2.495 ch:AaA res: 284 DO3 at:N2 .->ch:AgA res: 290 GD at:GD . INFO: link is found (not be used) dist= 2.664 ideal_dist= 2.495 ch:AaA res: 284 DO3 at:N3 .->ch:AgA res: 290 GD at:GD . INFO: link is found (not be used) dist= 2.992 ideal_dist= 2.495 ch:AaA res: 284 DO3 at:N4 .->ch:AgA res: 290 GD at:GD . INFO: link is found (not be used) dist= 1.986 ideal_dist= 2.360 ch:AaA res: 284 DO3 at:O1 .->ch:AgA res: 290 GD at:GD . INFO: link is found (not be used) dist= 1.988 ideal_dist= 2.360 ch:AaA res: 284 DO3 at:O3 .->ch:AgA res: 290 GD at:GD . INFO: link is found (not be used) dist= 2.630 ideal_dist= 2.360 ch:AaA res: 284 DO3 at:O5 .->ch:AgA res: 290 GD at:GD . INFO: link is found (not be used) dist= 2.315 ideal_dist= 2.520 ch:AaA res: 284 DO3 at:O7 .->ch:AgA res: 290 GD at:GD . INFO: link is found (not be used) dist= 2.836 ideal_dist= 2.495 ch:AbA res: 285 DO3 at:N1 .->ch:AhA res: 291 GD at:GD . INFO: link is found (not be used) dist= 2.758 ideal_dist= 2.495 ch:AbA res: 285 DO3 at:N2 .->ch:AhA res: 291 GD at:GD . INFO: link is found (not be used) dist= 2.553 ideal_dist= 2.495 ch:AbA res: 285 DO3 at:N3 .->ch:AhA res: 291 GD at:GD . INFO: link is found (not be used) dist= 2.863 ideal_dist= 2.495 ch:AbA res: 285 DO3 at:N4 .->ch:AhA res: 291 GD at:GD . INFO: link is found (not be used) dist= 2.418 ideal_dist= 2.360 ch:AbA res: 285 DO3 at:O1 .->ch:AhA res: 291 GD at:GD . INFO: link is found (not be used) dist= 2.281 ideal_dist= 2.360 ch:AbA res: 285 DO3 at:O3 .->ch:AhA res: 291 GD at:GD . INFO: link is found (not be used) dist= 2.728 ideal_dist= 2.360 ch:AbA res: 285 DO3 at:O5 .->ch:AhA res: 291 GD at:GD . INFO: link is found (not be used) dist= 2.669 ideal_dist= 2.520 ch:AbA res: 285 DO3 at:O7 .->ch:AhA res: 291 GD at:GD . -------------------------------- --- title of input coord file --- PDB_code:xxxx PDB_name:---- PDB_date:XX-XXX-XX -------------------------------- Number of chains : 10 Total number of monomers : 291 Number of atoms : 2543 Number of missing atoms : 0 Number of rebuilt atoms : 1018 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 1.0555 CL 11.4601 0.0104 7.1962 1.1662 6.2554 18.5194 1.6455 47.7784 -9.3378 GD 25.0836 2.2534 19.0895 0.1820 13.8588 12.9331 3.5472 101.3980 1.4253 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: 2041 0 2041 Angles: 3684 0 3684 Chirals: 136 0 136 Planes: 314 0 314 Torsions: 1098 0 1098 Intervals: 0 0 0 -------------------------------------------------------------------------------- Number of harmonic restraints = 0 Number of atoms in special position = 0 ----------------------------------------------------- **** Info from mtz file **** FreeR flag 0 Number of "free" reflections 1218 Number of all reflections 12916 -------------------------------------------------------------------------------- Number of reflections in file 47969 Number of reflections read 12916 Current auto weighting coefficient = 6.7997684 mode : HKRF ###### TLS Group Definitions ###### CGMAT cycle number = 1 **** Bond distance outliers **** Bond distance deviations from the ideal >10.000Sigma will be monitored A 1 LYS N . - A 1 LYS CA . mod.= 1.250 id.= 1.491 dev= 0.241 sig.= 0.021 A 1 LYS CA . - A 1 LYS CB A mod.= 1.313 id.= 1.532 dev= 0.219 sig.= 0.010 A 1 LYS CD A - A 1 LYS CE A mod.= 1.773 id.= 1.514 dev= -0.259 sig.= 0.012 A 1 LYS C . - A 2 VAL N . mod.= 1.639 id.= 1.337 dev= -0.302 sig.= 0.011 A 2 VAL N . - A 2 VAL CA . mod.= 1.791 id.= 1.494 dev= -0.297 sig.= 0.010 A 2 VAL CA . - A 2 VAL C . mod.= 1.366 id.= 1.533 dev= 0.167 sig.= 0.011 A 2 VAL CB . - A 2 VAL CG1 . mod.= 1.342 id.= 1.521 dev= 0.179 sig.= 0.014 A 2 VAL C . - A 3 PHE N . mod.= 1.586 id.= 1.337 dev= -0.249 sig.= 0.011 A 3 PHE CA . - A 3 PHE CB . mod.= 1.691 id.= 1.531 dev= -0.160 sig.= 0.010 A 3 PHE CB . - A 3 PHE CG . mod.= 1.091 id.= 1.508 dev= 0.417 sig.= 0.010 A 3 PHE CD1 . - A 3 PHE CE1 . mod.= 1.652 id.= 1.386 dev= -0.266 sig.= 0.010 A 3 PHE CZ . - A 3 PHE CE2 . mod.= 1.738 id.= 1.376 dev= -0.362 sig.= 0.012 A 3 PHE CD2 . - A 3 PHE CE2 . mod.= 1.142 id.= 1.386 dev= 0.244 sig.= 0.010 A 3 PHE C . - A 3 PHE O . mod.= 0.928 id.= 1.247 dev= 0.319 sig.= 0.019 A 4 GLY N . - A 4 GLY CA . mod.= 1.340 id.= 1.476 dev= 0.136 sig.= 0.010 A 4 GLY CA . - A 4 GLY C . mod.= 1.268 id.= 1.519 dev= 0.251 sig.= 0.012 A 4 GLY C . - A 5 ARG N . mod.= 1.730 id.= 1.337 dev= -0.393 sig.= 0.011 A 5 ARG CA . - A 5 ARG CB . mod.= 1.904 id.= 1.532 dev= -0.372 sig.= 0.010 A 5 ARG CA . - A 5 ARG C . mod.= 1.165 id.= 1.533 dev= 0.368 sig.= 0.011 A 5 ARG CD . - A 5 ARG NE . mod.= 1.857 id.= 1.456 dev= -0.401 sig.= 0.014 A 5 ARG NE . - A 5 ARG CZ . mod.= 1.523 id.= 1.328 dev= -0.195 sig.= 0.013 A 5 ARG CZ . - A 5 ARG NH2 . mod.= 1.136 id.= 1.321 dev= 0.185 sig.= 0.011 A 5 ARG C . - A 6 CYS N . mod.= 1.109 id.= 1.337 dev= 0.228 sig.= 0.011 A 6 CYS CA . - A 6 CYS CB . mod.= 1.714 id.= 1.524 dev= -0.190 sig.= 0.010 A 6 CYS SG . - A 127 CYS SG . mod.= 2.293 id.= 2.031 dev= -0.262 sig.= 0.020 A 6 CYS C . - A 7 GLU N . mod.= 1.534 id.= 1.337 dev= -0.197 sig.= 0.011 A 7 GLU N . - A 7 GLU CA . mod.= 1.721 id.= 1.488 dev= -0.233 sig.= 0.011 A 7 GLU CA . - A 7 GLU CB . mod.= 1.320 id.= 1.530 dev= 0.210 sig.= 0.011 A 7 GLU CA . - A 7 GLU C . mod.= 1.388 id.= 1.533 dev= 0.145 sig.= 0.011 A 7 GLU CG . - A 7 GLU CD . mod.= 1.718 id.= 1.519 dev= -0.199 sig.= 0.012 A 7 GLU CD . - A 7 GLU OE2 . mod.= 0.933 id.= 1.247 dev= 0.314 sig.= 0.019 A 8 LEU CA . - A 8 LEU C . mod.= 1.247 id.= 1.533 dev= 0.286 sig.= 0.011 A 8 LEU CG . - A 8 LEU CD2 . mod.= 1.354 id.= 1.521 dev= 0.167 sig.= 0.015 A 8 LEU C . - A 8 LEU O . mod.= 1.607 id.= 1.247 dev= -0.360 sig.= 0.019 A 9 ALA N . - A 9 ALA CA . mod.= 1.621 id.= 1.482 dev= -0.139 sig.= 0.010 A 9 ALA CA . - A 9 ALA CB . mod.= 1.717 id.= 1.509 dev= -0.208 sig.= 0.014 A 9 ALA CA . - A 9 ALA C . mod.= 1.819 id.= 1.533 dev= -0.286 sig.= 0.011 A 9 ALA C . - A 10 ALA N . mod.= 1.133 id.= 1.337 dev= 0.204 sig.= 0.011 A 10 ALA CA . - A 10 ALA CB . mod.= 1.311 id.= 1.509 dev= 0.198 sig.= 0.014 A 11 ALA CA . - A 11 ALA C . mod.= 1.677 id.= 1.533 dev= -0.144 sig.= 0.011 A 11 ALA C . - A 11 ALA O . mod.= 1.504 id.= 1.247 dev= -0.257 sig.= 0.019 A 11 ALA C . - A 12 MET N . mod.= 0.898 id.= 1.337 dev= 0.439 sig.= 0.011 A 12 MET N . - A 12 MET CA . mod.= 1.735 id.= 1.488 dev= -0.247 sig.= 0.011 A 12 MET CA . - A 12 MET CB . mod.= 1.246 id.= 1.532 dev= 0.286 sig.= 0.010 A 12 MET CA . - A 12 MET C . mod.= 1.300 id.= 1.533 dev= 0.233 sig.= 0.011 A 12 MET CB . - A 12 MET CG . mod.= 1.283 id.= 1.517 dev= 0.234 sig.= 0.020 A 12 MET CG . - A 12 MET SD . mod.= 2.017 id.= 1.811 dev= -0.206 sig.= 0.020 A 12 MET SD . - A 12 MET CE . mod.= 2.367 id.= 1.792 dev= -0.575 sig.= 0.010 A 13 LYS N . - A 13 LYS CA . mod.= 1.741 id.= 1.488 dev= -0.253 sig.= 0.011 A 13 LYS CA . - A 13 LYS C . mod.= 1.791 id.= 1.533 dev= -0.258 sig.= 0.011 A 13 LYS CB . - A 13 LYS CG . mod.= 1.375 id.= 1.523 dev= 0.148 sig.= 0.012 A 13 LYS CG . - A 13 LYS CD . mod.= 1.815 id.= 1.514 dev= -0.301 sig.= 0.020 A 13 LYS CD . - A 13 LYS CE . mod.= 1.645 id.= 1.514 dev= -0.131 sig.= 0.012 A 13 LYS CE . - A 13 LYS NZ . mod.= 1.826 id.= 1.482 dev= -0.344 sig.= 0.012 A 13 LYS C . - A 13 LYS O . mod.= 1.473 id.= 1.247 dev= -0.226 sig.= 0.019 A 14 ARG N . - A 14 ARG CA . mod.= 1.374 id.= 1.488 dev= 0.114 sig.= 0.011 A 14 ARG CA . - A 14 ARG CB . mod.= 1.216 id.= 1.532 dev= 0.316 sig.= 0.010 A 14 ARG CB . - A 14 ARG CG . mod.= 1.353 id.= 1.522 dev= 0.169 sig.= 0.010 A 14 ARG CD . - A 14 ARG NE . mod.= 1.678 id.= 1.456 dev= -0.222 sig.= 0.014 A 14 ARG NE . - A 14 ARG CZ . mod.= 1.031 id.= 1.328 dev= 0.297 sig.= 0.013 A 14 ARG CZ . - A 14 ARG NH2 . mod.= 1.695 id.= 1.321 dev= -0.374 sig.= 0.011 A 14 ARG C . - A 14 ARG O . mod.= 1.669 id.= 1.247 dev= -0.422 sig.= 0.019 A 15 HIS CA . - A 15 HIS C . mod.= 1.703 id.= 1.533 dev= -0.170 sig.= 0.011 A 15 HIS CB . - A 15 HIS CG . mod.= 1.274 id.= 1.492 dev= 0.218 sig.= 0.011 A 15 HIS CG . - A 15 HIS CD2 . mod.= 1.700 id.= 1.350 dev= -0.350 sig.= 0.011 A 15 HIS CE1 . - A 15 HIS NE2 . mod.= 1.118 id.= 1.341 dev= 0.223 sig.= 0.020 A 15 HIS NE2 . - A 15 HIS CD2 . mod.= 1.740 id.= 1.369 dev= -0.371 sig.= 0.014 A 15 HIS C . - A 16 GLY N . mod.= 1.091 id.= 1.337 dev= 0.246 sig.= 0.011 A 16 GLY C . - A 17 LEU N . mod.= 1.461 id.= 1.337 dev= -0.124 sig.= 0.011 A 17 LEU N . - A 17 LEU CA . mod.= 1.612 id.= 1.488 dev= -0.124 sig.= 0.011 A 17 LEU CA . - A 17 LEU CB . mod.= 1.641 id.= 1.532 dev= -0.109 sig.= 0.010 A 17 LEU CA . - A 17 LEU C . mod.= 1.366 id.= 1.533 dev= 0.167 sig.= 0.011 A 17 LEU CB . - A 17 LEU CG . mod.= 1.694 id.= 1.528 dev= -0.166 sig.= 0.011 A 17 LEU CG . - A 17 LEU CD1 . mod.= 1.333 id.= 1.521 dev= 0.188 sig.= 0.015 A 17 LEU C . - A 18 ASP N . mod.= 1.054 id.= 1.337 dev= 0.283 sig.= 0.011 A 18 ASP N . - A 18 ASP CA . mod.= 1.867 id.= 1.488 dev= -0.379 sig.= 0.010 A 18 ASP CA . - A 18 ASP CB . mod.= 1.017 id.= 1.531 dev= 0.514 sig.= 0.011 A 18 ASP CG . - A 18 ASP OD2 . mod.= 1.521 id.= 1.247 dev= -0.274 sig.= 0.019 A 19 ASN N . - A 19 ASN CA . mod.= 1.672 id.= 1.488 dev= -0.184 sig.= 0.010 A 19 ASN CA . - A 19 ASN CB . mod.= 1.316 id.= 1.531 dev= 0.215 sig.= 0.011 A 19 ASN CA . - A 19 ASN C . mod.= 1.783 id.= 1.533 dev= -0.250 sig.= 0.011 A 19 ASN CB . - A 19 ASN CG . mod.= 1.987 id.= 1.514 dev= -0.473 sig.= 0.010 A 19 ASN C . - A 19 ASN O . mod.= 1.438 id.= 1.247 dev= -0.191 sig.= 0.019 A 19 ASN C . - A 20 TYR N . mod.= 0.874 id.= 1.337 dev= 0.463 sig.= 0.011 A 20 TYR CA . - A 20 TYR CB . mod.= 1.716 id.= 1.531 dev= -0.185 sig.= 0.010 A 20 TYR CB . - A 20 TYR CG . mod.= 1.338 id.= 1.508 dev= 0.170 sig.= 0.010 A 20 TYR CG . - A 20 TYR CD2 . mod.= 1.507 id.= 1.385 dev= -0.122 sig.= 0.011 A 20 TYR CD1 . - A 20 TYR CE1 . mod.= 1.164 id.= 1.385 dev= 0.221 sig.= 0.010 A 20 TYR CZ . - A 20 TYR CE2 . mod.= 1.726 id.= 1.383 dev= -0.343 sig.= 0.010 A 20 TYR C . - A 20 TYR O . mod.= 1.709 id.= 1.247 dev= -0.462 sig.= 0.019 A 21 ARG N . - A 21 ARG CA . mod.= 1.287 id.= 1.488 dev= 0.201 sig.= 0.011 A 21 ARG CA . - A 21 ARG CB . mod.= 1.782 id.= 1.532 dev= -0.250 sig.= 0.010 A 21 ARG CG . - A 21 ARG CD . mod.= 2.007 id.= 1.517 dev= -0.490 sig.= 0.015 A 21 ARG CZ . - A 21 ARG NH2 . mod.= 1.477 id.= 1.321 dev= -0.156 sig.= 0.011 A 21 ARG C . - A 21 ARG O . mod.= 0.966 id.= 1.247 dev= 0.281 sig.= 0.019 A 22 GLY N . - A 22 GLY CA . mod.= 1.656 id.= 1.476 dev= -0.180 sig.= 0.010 A 22 GLY CA . - A 22 GLY C . mod.= 1.243 id.= 1.519 dev= 0.276 sig.= 0.012 A 22 GLY C . - A 22 GLY O . mod.= 1.454 id.= 1.247 dev= -0.207 sig.= 0.019 A 22 GLY C . - A 23 TYR N . mod.= 1.175 id.= 1.337 dev= 0.162 sig.= 0.011 A 23 TYR N . - A 23 TYR CA . mod.= 1.620 id.= 1.487 dev= -0.133 sig.= 0.010 A 23 TYR CA . - A 23 TYR CB . mod.= 1.174 id.= 1.531 dev= 0.357 sig.= 0.010 A 23 TYR CG . - A 23 TYR CD1 . mod.= 1.258 id.= 1.385 dev= 0.127 sig.= 0.011 A 23 TYR CG . - A 23 TYR CD2 . mod.= 1.267 id.= 1.385 dev= 0.118 sig.= 0.011 A 23 TYR CE2 . - A 23 TYR CD2 . mod.= 1.718 id.= 1.385 dev= -0.333 sig.= 0.010 A 23 TYR C . - A 24 SER N . mod.= 1.676 id.= 1.337 dev= -0.339 sig.= 0.011 A 24 SER N . - A 24 SER CA . mod.= 1.334 id.= 1.487 dev= 0.153 sig.= 0.010 A 24 SER CA . - A 24 SER CB . mod.= 1.690 id.= 1.507 dev= -0.183 sig.= 0.018 A 24 SER C . - A 24 SER O . mod.= 1.531 id.= 1.247 dev= -0.284 sig.= 0.019 A 24 SER C . - A 25 LEU N . mod.= 1.527 id.= 1.337 dev= -0.190 sig.= 0.011 A 25 LEU N . - A 25 LEU CA . mod.= 1.617 id.= 1.488 dev= -0.129 sig.= 0.011 A 25 LEU CA . - A 25 LEU C . mod.= 1.303 id.= 1.533 dev= 0.230 sig.= 0.011 A 25 LEU CG . - A 25 LEU CD1 . mod.= 1.700 id.= 1.521 dev= -0.179 sig.= 0.015 A 25 LEU CG . - A 25 LEU CD2 . mod.= 1.270 id.= 1.521 dev= 0.251 sig.= 0.015 A 25 LEU C . - A 26 GLY N . mod.= 1.499 id.= 1.337 dev= -0.162 sig.= 0.011 A 26 GLY N . - A 26 GLY CA . mod.= 1.324 id.= 1.476 dev= 0.152 sig.= 0.010 A 27 ASN N . - A 27 ASN CA . mod.= 1.615 id.= 1.488 dev= -0.127 sig.= 0.010 A 27 ASN CA . - A 27 ASN C . mod.= 1.733 id.= 1.533 dev= -0.200 sig.= 0.011 A 27 ASN CB . - A 27 ASN CG . mod.= 1.675 id.= 1.514 dev= -0.161 sig.= 0.010 A 27 ASN CG . - A 27 ASN OD1 . mod.= 1.557 id.= 1.229 dev= -0.328 sig.= 0.012 A 27 ASN CG . - A 27 ASN ND2 . mod.= 1.142 id.= 1.323 dev= 0.181 sig.= 0.011 A 28 TRP N . - A 28 TRP CA . mod.= 1.727 id.= 1.488 dev= -0.239 sig.= 0.010 A 28 TRP CA . - A 28 TRP CB . mod.= 2.054 id.= 1.534 dev= -0.520 sig.= 0.012 A 28 TRP CA . - A 28 TRP C . mod.= 1.397 id.= 1.533 dev= 0.136 sig.= 0.011 A 28 TRP CB . - A 28 TRP CG . mod.= 1.146 id.= 1.498 dev= 0.352 sig.= 0.010 A 28 TRP NE1 . - A 28 TRP CE2 . mod.= 1.724 id.= 1.370 dev= -0.354 sig.= 0.010 A 28 TRP CD2 . - A 28 TRP CE3 . mod.= 1.728 id.= 1.399 dev= -0.329 sig.= 0.010 A 28 TRP CZ3 . - A 28 TRP CH2 . mod.= 1.562 id.= 1.395 dev= -0.167 sig.= 0.011 A 28 TRP C . - A 28 TRP O . mod.= 1.526 id.= 1.247 dev= -0.279 sig.= 0.019 A 29 VAL N . - A 29 VAL CA . mod.= 1.638 id.= 1.494 dev= -0.144 sig.= 0.010 A 29 VAL CA . - A 29 VAL CB . mod.= 1.238 id.= 1.541 dev= 0.303 sig.= 0.010 A 29 VAL CB . - A 29 VAL CG1 . mod.= 1.673 id.= 1.521 dev= -0.152 sig.= 0.014 A 29 VAL C . - A 29 VAL O . mod.= 1.643 id.= 1.247 dev= -0.396 sig.= 0.019 A 29 VAL C . - A 30 CYS N . mod.= 1.073 id.= 1.337 dev= 0.264 sig.= 0.011 A 30 CYS N . - A 30 CYS CA . mod.= 1.376 id.= 1.488 dev= 0.112 sig.= 0.011 A 30 CYS CA . - A 30 CYS CB . mod.= 1.782 id.= 1.524 dev= -0.258 sig.= 0.010 A 31 ALA N . - A 31 ALA CA . mod.= 1.813 id.= 1.482 dev= -0.331 sig.= 0.010 A 31 ALA CA . - A 31 ALA CB . mod.= 1.180 id.= 1.509 dev= 0.329 sig.= 0.014 A 31 ALA CA . - A 31 ALA C . mod.= 1.769 id.= 1.533 dev= -0.236 sig.= 0.011 A 32 ALA CA . - A 32 ALA CB . mod.= 1.826 id.= 1.509 dev= -0.317 sig.= 0.014 A 32 ALA CA . - A 32 ALA C . mod.= 1.350 id.= 1.533 dev= 0.183 sig.= 0.011 A 32 ALA C . - A 33 LYS N . mod.= 1.221 id.= 1.337 dev= 0.116 sig.= 0.011 A 33 LYS CA . - A 33 LYS CB . mod.= 1.635 id.= 1.532 dev= -0.103 sig.= 0.010 A 33 LYS CB . - A 33 LYS CG . mod.= 1.296 id.= 1.523 dev= 0.227 sig.= 0.012 A 33 LYS C . - A 34 PHE N . mod.= 1.182 id.= 1.337 dev= 0.155 sig.= 0.011 A 34 PHE N . - A 34 PHE CA . mod.= 2.028 id.= 1.487 dev= -0.541 sig.= 0.010 A 34 PHE CA . - A 34 PHE C . mod.= 1.178 id.= 1.533 dev= 0.355 sig.= 0.011 A 34 PHE CG . - A 34 PHE CD1 . mod.= 1.512 id.= 1.385 dev= -0.127 sig.= 0.011 A 34 PHE CD1 . - A 34 PHE CE1 . mod.= 1.920 id.= 1.386 dev= -0.534 sig.= 0.010 A 34 PHE CE1 . - A 34 PHE CZ . mod.= 1.124 id.= 1.376 dev= 0.252 sig.= 0.012 A 34 PHE CZ . - A 34 PHE CE2 . mod.= 1.657 id.= 1.376 dev= -0.281 sig.= 0.012 A 34 PHE CD2 . - A 34 PHE CE2 . mod.= 1.510 id.= 1.386 dev= -0.124 sig.= 0.010 A 35 GLU CA . - A 35 GLU C . mod.= 1.681 id.= 1.533 dev= -0.148 sig.= 0.011 A 35 GLU CB . - A 35 GLU CG . mod.= 1.675 id.= 1.518 dev= -0.157 sig.= 0.015 A 35 GLU CG . - A 35 GLU CD . mod.= 1.390 id.= 1.519 dev= 0.129 sig.= 0.012 A 35 GLU CD . - A 35 GLU OE1 . mod.= 1.719 id.= 1.247 dev= -0.472 sig.= 0.019 A 35 GLU C . - A 35 GLU O . mod.= 1.027 id.= 1.247 dev= 0.220 sig.= 0.019 A 35 GLU C . - A 36 SER N . mod.= 1.573 id.= 1.337 dev= -0.236 sig.= 0.011 A 36 SER N . - A 36 SER CA . mod.= 1.689 id.= 1.487 dev= -0.202 sig.= 0.010 A 37 ASN N . - A 37 ASN CA . mod.= 1.869 id.= 1.488 dev= -0.381 sig.= 0.010 A 37 ASN CA . - A 37 ASN CB . mod.= 1.735 id.= 1.531 dev= -0.204 sig.= 0.011 A 37 ASN CB . - A 37 ASN CG . mod.= 1.371 id.= 1.514 dev= 0.143 sig.= 0.010 A 37 ASN CG . - A 37 ASN OD1 . mod.= 1.380 id.= 1.229 dev= -0.151 sig.= 0.012 A 37 ASN CG . - A 37 ASN ND2 . mod.= 1.579 id.= 1.323 dev= -0.256 sig.= 0.011 A 37 ASN C . - A 38 PHE N . mod.= 1.474 id.= 1.337 dev= -0.137 sig.= 0.011 A 38 PHE N . - A 38 PHE CA . mod.= 1.258 id.= 1.487 dev= 0.229 sig.= 0.010 A 38 PHE CA . - A 38 PHE CB . mod.= 1.786 id.= 1.531 dev= -0.255 sig.= 0.010 A 38 PHE CA . - A 38 PHE C . mod.= 1.883 id.= 1.533 dev= -0.350 sig.= 0.011 A 38 PHE CG . - A 38 PHE CD1 . mod.= 1.605 id.= 1.385 dev= -0.220 sig.= 0.011 A 38 PHE CG . - A 38 PHE CD2 . mod.= 1.727 id.= 1.385 dev= -0.342 sig.= 0.011 A 38 PHE CE1 . - A 38 PHE CZ . mod.= 1.169 id.= 1.376 dev= 0.207 sig.= 0.012 A 38 PHE CD2 . - A 38 PHE CE2 . mod.= 1.160 id.= 1.386 dev= 0.226 sig.= 0.010 A 38 PHE C . - A 38 PHE O . mod.= 1.483 id.= 1.247 dev= -0.236 sig.= 0.019 A 38 PHE C . - A 39 ASN N . mod.= 0.979 id.= 1.337 dev= 0.358 sig.= 0.011 A 39 ASN N . - A 39 ASN CA . mod.= 1.594 id.= 1.488 dev= -0.106 sig.= 0.010 A 39 ASN CA . - A 39 ASN CB . mod.= 1.914 id.= 1.531 dev= -0.383 sig.= 0.011 A 39 ASN CA . - A 39 ASN C . mod.= 1.765 id.= 1.533 dev= -0.232 sig.= 0.011 A 39 ASN CB . - A 39 ASN CG . mod.= 1.405 id.= 1.514 dev= 0.109 sig.= 0.010 A 40 THR N . - A 40 THR CA . mod.= 1.362 id.= 1.488 dev= 0.126 sig.= 0.011 A 40 THR CA . - A 40 THR C . mod.= 1.350 id.= 1.533 dev= 0.183 sig.= 0.011 A 40 THR CB . - A 40 THR OG1 . mod.= 1.254 id.= 1.428 dev= 0.174 sig.= 0.010 A 40 THR C . - A 40 THR O . mod.= 1.567 id.= 1.247 dev= -0.320 sig.= 0.019 A 41 GLN CA . - A 41 GLN C . mod.= 1.246 id.= 1.533 dev= 0.287 sig.= 0.011 A 41 GLN CD . - A 41 GLN OE1 . mod.= 1.435 id.= 1.229 dev= -0.206 sig.= 0.012 A 41 GLN C . - A 41 GLN O . mod.= 1.002 id.= 1.247 dev= 0.245 sig.= 0.019 A 41 GLN C . - A 42 ALA N . mod.= 1.488 id.= 1.337 dev= -0.151 sig.= 0.011 A 42 ALA N . - A 42 ALA CA . mod.= 1.366 id.= 1.482 dev= 0.116 sig.= 0.010 A 42 ALA CA . - A 42 ALA CB . mod.= 1.732 id.= 1.509 dev= -0.223 sig.= 0.014 A 42 ALA CA . - A 42 ALA C . mod.= 1.676 id.= 1.533 dev= -0.143 sig.= 0.011 A 42 ALA C . - A 42 ALA O . mod.= 1.488 id.= 1.247 dev= -0.241 sig.= 0.019 A 43 THR N . - A 43 THR CA . mod.= 1.224 id.= 1.488 dev= 0.264 sig.= 0.011 A 43 THR CA . - A 43 THR CB . mod.= 1.341 id.= 1.534 dev= 0.193 sig.= 0.010 A 43 THR CA . - A 43 THR C . mod.= 1.941 id.= 1.533 dev= -0.408 sig.= 0.011 A 43 THR CB . - A 43 THR CG2 . mod.= 1.718 id.= 1.513 dev= -0.205 sig.= 0.010 A 44 ASN N . - A 44 ASN CA . mod.= 1.177 id.= 1.488 dev= 0.311 sig.= 0.010 A 44 ASN CG . - A 44 ASN OD1 . mod.= 1.496 id.= 1.229 dev= -0.267 sig.= 0.012 A 44 ASN C . - A 45 ARG N . mod.= 1.712 id.= 1.337 dev= -0.375 sig.= 0.011 A 45 ARG CA . - A 45 ARG C . mod.= 1.900 id.= 1.533 dev= -0.367 sig.= 0.011 A 45 ARG CB . - A 45 ARG CG . mod.= 1.930 id.= 1.522 dev= -0.408 sig.= 0.010 A 45 ARG CD . - A 45 ARG NE . mod.= 1.084 id.= 1.456 dev= 0.372 sig.= 0.014 A 45 ARG CZ . - A 45 ARG NH2 . mod.= 1.546 id.= 1.321 dev= -0.225 sig.= 0.011 A 45 ARG C . - A 45 ARG O . mod.= 1.503 id.= 1.247 dev= -0.256 sig.= 0.019 A 45 ARG C . - A 46 ASN N . mod.= 1.123 id.= 1.337 dev= 0.214 sig.= 0.011 A 46 ASN N . - A 46 ASN CA . mod.= 1.621 id.= 1.488 dev= -0.133 sig.= 0.010 A 46 ASN CA . - A 46 ASN C . mod.= 1.782 id.= 1.533 dev= -0.249 sig.= 0.011 A 46 ASN CB . - A 46 ASN CG . mod.= 1.825 id.= 1.514 dev= -0.311 sig.= 0.010 A 46 ASN CG . - A 46 ASN ND2 . mod.= 1.027 id.= 1.323 dev= 0.296 sig.= 0.011 A 47 THR CB . - A 47 THR CG2 . mod.= 1.748 id.= 1.513 dev= -0.235 sig.= 0.010 A 48 ASP CA . - A 48 ASP CB . mod.= 1.414 id.= 1.531 dev= 0.117 sig.= 0.011 A 48 ASP CG . - A 48 ASP OD2 . mod.= 1.601 id.= 1.247 dev= -0.354 sig.= 0.019 A 48 ASP C . - A 48 ASP O . mod.= 1.476 id.= 1.247 dev= -0.229 sig.= 0.019 A 48 ASP C . - A 49 GLY N . mod.= 1.079 id.= 1.337 dev= 0.258 sig.= 0.011 A 49 GLY N . - A 49 GLY CA . mod.= 1.206 id.= 1.476 dev= 0.270 sig.= 0.010 A 49 GLY C . - A 50 SER N . mod.= 1.161 id.= 1.337 dev= 0.176 sig.= 0.011 A 50 SER N . - A 50 SER CA . mod.= 1.788 id.= 1.487 dev= -0.301 sig.= 0.010 A 50 SER CA . - A 50 SER CB . mod.= 1.235 id.= 1.507 dev= 0.272 sig.= 0.018 A 50 SER CA . - A 50 SER C . mod.= 1.792 id.= 1.533 dev= -0.259 sig.= 0.011 A 50 SER CB . - A 50 SER OG . mod.= 1.819 id.= 1.420 dev= -0.399 sig.= 0.014 A 50 SER C . - A 50 SER O . mod.= 0.916 id.= 1.247 dev= 0.331 sig.= 0.019 A 50 SER C . - A 51 THR N . mod.= 1.139 id.= 1.337 dev= 0.198 sig.= 0.011 A 51 THR CB . - A 51 THR OG1 . mod.= 1.607 id.= 1.428 dev= -0.179 sig.= 0.010 A 51 THR CB . - A 51 THR CG2 . mod.= 1.757 id.= 1.513 dev= -0.244 sig.= 0.010 A 52 ASP CA . - A 52 ASP CB . mod.= 1.737 id.= 1.531 dev= -0.206 sig.= 0.011 A 52 ASP CB . - A 52 ASP CG . mod.= 1.194 id.= 1.519 dev= 0.325 sig.= 0.012 A 52 ASP C . - A 53 TYR N . mod.= 1.495 id.= 1.337 dev= -0.158 sig.= 0.011 A 53 TYR N . - A 53 TYR CA . mod.= 1.347 id.= 1.487 dev= 0.140 sig.= 0.010 A 53 TYR CG . - A 53 TYR CD1 . mod.= 1.091 id.= 1.385 dev= 0.294 sig.= 0.011 A 53 TYR CG . - A 53 TYR CD2 . mod.= 1.830 id.= 1.385 dev= -0.445 sig.= 0.011 A 53 TYR CD1 . - A 53 TYR CE1 . mod.= 1.820 id.= 1.385 dev= -0.435 sig.= 0.010 A 53 TYR CE1 . - A 53 TYR CZ . mod.= 1.263 id.= 1.383 dev= 0.120 sig.= 0.010 A 53 TYR C . - A 54 GLY N . mod.= 1.070 id.= 1.337 dev= 0.267 sig.= 0.011 A 54 GLY N . - A 54 GLY CA . mod.= 1.596 id.= 1.476 dev= -0.120 sig.= 0.010 A 54 GLY CA . - A 54 GLY C . mod.= 1.317 id.= 1.519 dev= 0.202 sig.= 0.012 A 54 GLY C . - A 55 ILE N . mod.= 1.528 id.= 1.337 dev= -0.191 sig.= 0.011 A 55 ILE CA . - A 55 ILE CB . mod.= 1.210 id.= 1.542 dev= 0.332 sig.= 0.011 A 55 ILE CA . - A 55 ILE C . mod.= 1.403 id.= 1.533 dev= 0.130 sig.= 0.011 A 55 ILE CB . - A 55 ILE CG2 . mod.= 1.843 id.= 1.521 dev= -0.322 sig.= 0.014 A 55 ILE C . - A 55 ILE O . mod.= 1.560 id.= 1.247 dev= -0.313 sig.= 0.019 A 55 ILE C . - A 56 LEU N . mod.= 1.030 id.= 1.337 dev= 0.307 sig.= 0.011 A 56 LEU CA . - A 56 LEU C . mod.= 1.656 id.= 1.533 dev= -0.123 sig.= 0.011 A 56 LEU CB . - A 56 LEU CG . mod.= 1.394 id.= 1.528 dev= 0.134 sig.= 0.011 A 56 LEU CG . - A 56 LEU CD2 . mod.= 2.047 id.= 1.521 dev= -0.526 sig.= 0.015 A 57 GLN N . - A 57 GLN CA . mod.= 1.346 id.= 1.488 dev= 0.142 sig.= 0.011 A 57 GLN CA . - A 57 GLN CB . mod.= 1.780 id.= 1.530 dev= -0.250 sig.= 0.011 A 57 GLN CA . - A 57 GLN C . mod.= 1.718 id.= 1.533 dev= -0.185 sig.= 0.011 A 57 GLN CD . - A 57 GLN OE1 . mod.= 1.066 id.= 1.229 dev= 0.163 sig.= 0.012 A 57 GLN CD . - A 57 GLN NE2 . mod.= 1.506 id.= 1.323 dev= -0.183 sig.= 0.011 A 57 GLN C . - A 58 ILE N . mod.= 1.533 id.= 1.337 dev= -0.196 sig.= 0.011 A 58 ILE CB . - A 58 ILE CG1 . mod.= 1.808 id.= 1.531 dev= -0.277 sig.= 0.010 A 58 ILE C . - A 59 ASN N . mod.= 1.223 id.= 1.337 dev= 0.114 sig.= 0.011 A 59 ASN N . - A 59 ASN CA . mod.= 1.616 id.= 1.488 dev= -0.128 sig.= 0.010 A 59 ASN CA . - A 59 ASN CB . mod.= 1.323 id.= 1.531 dev= 0.208 sig.= 0.011 A 59 ASN CA . - A 59 ASN C . mod.= 1.645 id.= 1.533 dev= -0.112 sig.= 0.011 A 59 ASN CG . - A 59 ASN OD1 . mod.= 0.799 id.= 1.229 dev= 0.430 sig.= 0.012 A 59 ASN CG . - A 59 ASN ND2 . mod.= 1.730 id.= 1.323 dev= -0.407 sig.= 0.011 A 60 SER N . - A 60 SER CA . mod.= 1.634 id.= 1.487 dev= -0.147 sig.= 0.010 A 60 SER CA . - A 60 SER CB . mod.= 1.723 id.= 1.507 dev= -0.216 sig.= 0.018 A 60 SER CB . - A 60 SER OG . mod.= 1.175 id.= 1.420 dev= 0.245 sig.= 0.014 A 61 ARG CA . - A 61 ARG C . mod.= 1.658 id.= 1.533 dev= -0.125 sig.= 0.011 A 61 ARG CB . - A 61 ARG CG . mod.= 1.918 id.= 1.522 dev= -0.396 sig.= 0.010 A 61 ARG CG . - A 61 ARG CD . mod.= 1.293 id.= 1.517 dev= 0.224 sig.= 0.015 A 61 ARG NE . - A 61 ARG CZ . mod.= 1.176 id.= 1.328 dev= 0.152 sig.= 0.013 A 61 ARG CZ . - A 61 ARG NH2 . mod.= 1.507 id.= 1.321 dev= -0.186 sig.= 0.011 A 61 ARG C . - A 62 TRP N . mod.= 0.989 id.= 1.337 dev= 0.348 sig.= 0.011 A 62 TRP N . - A 62 TRP CA . mod.= 1.770 id.= 1.488 dev= -0.282 sig.= 0.010 A 62 TRP CA . - A 62 TRP C . mod.= 1.414 id.= 1.533 dev= 0.119 sig.= 0.011 A 62 TRP CB . - A 62 TRP CG . mod.= 1.056 id.= 1.498 dev= 0.442 sig.= 0.010 A 62 TRP CG . - A 62 TRP CD2 . mod.= 1.780 id.= 1.439 dev= -0.341 sig.= 0.010 A 62 TRP CD1 . - A 62 TRP NE1 . mod.= 1.225 id.= 1.369 dev= 0.144 sig.= 0.010 A 62 TRP NE1 . - A 62 TRP CE2 . mod.= 1.612 id.= 1.370 dev= -0.242 sig.= 0.010 A 62 TRP CE2 . - A 62 TRP CD2 . mod.= 1.526 id.= 1.411 dev= -0.115 sig.= 0.010 A 62 TRP CZ3 . - A 62 TRP CH2 . mod.= 1.256 id.= 1.395 dev= 0.139 sig.= 0.011 A 63 TRP N . - A 63 TRP CA . mod.= 1.726 id.= 1.488 dev= -0.238 sig.= 0.010 A 63 TRP CA . - A 63 TRP CB . mod.= 1.696 id.= 1.534 dev= -0.162 sig.= 0.012 A 63 TRP CA . - A 63 TRP C . mod.= 1.382 id.= 1.533 dev= 0.151 sig.= 0.011 A 63 TRP CB . - A 63 TRP CG . mod.= 1.172 id.= 1.498 dev= 0.326 sig.= 0.010 A 63 TRP CG . - A 63 TRP CD1 . mod.= 1.180 id.= 1.365 dev= 0.185 sig.= 0.010 A 63 TRP CG . - A 63 TRP CD2 . mod.= 1.993 id.= 1.439 dev= -0.554 sig.= 0.010 A 63 TRP NE1 . - A 63 TRP CE2 . mod.= 1.063 id.= 1.370 dev= 0.307 sig.= 0.010 A 63 TRP CE2 . - A 63 TRP CD2 . mod.= 1.680 id.= 1.411 dev= -0.269 sig.= 0.010 A 63 TRP CE2 . - A 63 TRP CZ2 . mod.= 1.497 id.= 1.394 dev= -0.103 sig.= 0.010 A 63 TRP CD2 . - A 63 TRP CE3 . mod.= 1.097 id.= 1.399 dev= 0.302 sig.= 0.010 A 63 TRP CE3 . - A 63 TRP CZ3 . mod.= 1.723 id.= 1.377 dev= -0.346 sig.= 0.010 A 63 TRP CZ3 . - A 63 TRP CH2 . mod.= 1.527 id.= 1.395 dev= -0.132 sig.= 0.011 A 63 TRP C . - A 63 TRP O . mod.= 1.461 id.= 1.247 dev= -0.214 sig.= 0.019 A 64 CYS N . - A 64 CYS CA . mod.= 1.253 id.= 1.488 dev= 0.235 sig.= 0.011 A 64 CYS CA . - A 64 CYS C . mod.= 1.409 id.= 1.533 dev= 0.124 sig.= 0.011 A 64 CYS CB . - A 64 CYS SG . mod.= 2.056 id.= 1.812 dev= -0.244 sig.= 0.010 A 64 CYS SG . - A 80 CYS SG . mod.= 1.651 id.= 2.031 dev= 0.380 sig.= 0.020 A 64 CYS C . - A 65 ASN N . mod.= 1.086 id.= 1.337 dev= 0.251 sig.= 0.011 A 65 ASN CA . - A 65 ASN CB . mod.= 1.882 id.= 1.531 dev= -0.351 sig.= 0.011 A 65 ASN CA . - A 65 ASN C . mod.= 1.721 id.= 1.533 dev= -0.188 sig.= 0.011 A 65 ASN CB . - A 65 ASN CG . mod.= 1.736 id.= 1.514 dev= -0.222 sig.= 0.010 A 65 ASN CG . - A 65 ASN ND2 . mod.= 1.102 id.= 1.323 dev= 0.221 sig.= 0.011 A 66 ASP N . - A 66 ASP CA . mod.= 1.141 id.= 1.488 dev= 0.347 sig.= 0.010 A 66 ASP CA . - A 66 ASP C . mod.= 1.744 id.= 1.533 dev= -0.211 sig.= 0.011 A 66 ASP CB . - A 66 ASP CG . mod.= 1.275 id.= 1.519 dev= 0.244 sig.= 0.012 A 66 ASP CG . - A 66 ASP OD2 . mod.= 1.722 id.= 1.247 dev= -0.475 sig.= 0.019 A 67 GLY N . - A 67 GLY CA . mod.= 1.194 id.= 1.476 dev= 0.282 sig.= 0.010 A 67 GLY CA . - A 67 GLY C . mod.= 1.907 id.= 1.519 dev= -0.388 sig.= 0.012 A 67 GLY C . - A 67 GLY O . mod.= 1.048 id.= 1.247 dev= 0.199 sig.= 0.019 A 68 ARG CA . - A 68 ARG CB . mod.= 1.737 id.= 1.532 dev= -0.205 sig.= 0.010 A 68 ARG NE . - A 68 ARG CZ . mod.= 1.546 id.= 1.328 dev= -0.218 sig.= 0.013 A 68 ARG CZ . - A 68 ARG NH1 . mod.= 1.130 id.= 1.322 dev= 0.192 sig.= 0.010 A 68 ARG C . - A 69 THR N . mod.= 1.088 id.= 1.337 dev= 0.249 sig.= 0.011 A 69 THR N . - A 69 THR CA . mod.= 1.732 id.= 1.488 dev= -0.244 sig.= 0.011 A 69 THR CA . - A 69 THR CB . mod.= 1.359 id.= 1.534 dev= 0.175 sig.= 0.010 A 69 THR CA . - A 69 THR C . mod.= 1.405 id.= 1.526 dev= 0.121 sig.= 0.010 A 69 THR CB . - A 69 THR OG1 . mod.= 1.650 id.= 1.428 dev= -0.222 sig.= 0.010 A 69 THR C . - A 70 PRO N . mod.= 1.539 id.= 1.352 dev= -0.187 sig.= 0.010 A 70 PRO N . - A 70 PRO CD . mod.= 1.792 id.= 1.473 dev= -0.319 sig.= 0.011 A 70 PRO CA . - A 70 PRO CB . mod.= 1.380 id.= 1.534 dev= 0.154 sig.= 0.013 A 70 PRO C . - A 70 PRO O . mod.= 1.525 id.= 1.218 dev= -0.307 sig.= 0.020 A 70 PRO C . - A 71 GLY N . mod.= 1.075 id.= 1.337 dev= 0.262 sig.= 0.011 A 71 GLY CA . - A 71 GLY C . mod.= 1.655 id.= 1.519 dev= -0.136 sig.= 0.012 A 71 GLY C . - A 72 SER N . mod.= 1.193 id.= 1.337 dev= 0.144 sig.= 0.011 A 72 SER N . - A 72 SER CA . mod.= 1.623 id.= 1.487 dev= -0.136 sig.= 0.010 A 72 SER CA . - A 72 SER C . mod.= 1.736 id.= 1.533 dev= -0.203 sig.= 0.011 A 73 ARG CA . - A 73 ARG CB . mod.= 1.654 id.= 1.532 dev= -0.122 sig.= 0.010 A 73 ARG CA . - A 73 ARG C . mod.= 1.409 id.= 1.533 dev= 0.124 sig.= 0.011 A 73 ARG CB . - A 73 ARG CG . mod.= 1.841 id.= 1.522 dev= -0.319 sig.= 0.010 A 73 ARG CZ . - A 73 ARG NH1 . mod.= 1.739 id.= 1.322 dev= -0.417 sig.= 0.010 A 73 ARG CZ . - A 73 ARG NH2 . mod.= 1.009 id.= 1.321 dev= 0.312 sig.= 0.011 A 73 ARG C . - A 73 ARG O . mod.= 1.438 id.= 1.247 dev= -0.191 sig.= 0.019 A 74 ASN N . - A 74 ASN CA . mod.= 1.664 id.= 1.488 dev= -0.176 sig.= 0.010 A 74 ASN CA . - A 74 ASN C . mod.= 1.102 id.= 1.533 dev= 0.431 sig.= 0.011 A 74 ASN CB . - A 74 ASN CG . mod.= 1.691 id.= 1.514 dev= -0.177 sig.= 0.010 A 74 ASN CG . - A 74 ASN OD1 . mod.= 0.969 id.= 1.229 dev= 0.260 sig.= 0.012 A 74 ASN CG . - A 74 ASN ND2 . mod.= 1.627 id.= 1.323 dev= -0.304 sig.= 0.011 A 74 ASN C . - A 75 LEU N . mod.= 1.703 id.= 1.337 dev= -0.366 sig.= 0.011 A 75 LEU CA . - A 75 LEU CB . mod.= 1.173 id.= 1.532 dev= 0.359 sig.= 0.010 A 75 LEU CA . - A 75 LEU C . mod.= 1.275 id.= 1.533 dev= 0.258 sig.= 0.011 A 75 LEU CB . - A 75 LEU CG . mod.= 1.665 id.= 1.528 dev= -0.137 sig.= 0.011 A 76 CYS N . - A 76 CYS CA . mod.= 1.665 id.= 1.488 dev= -0.177 sig.= 0.011 A 76 CYS CA . - A 76 CYS CB . mod.= 1.934 id.= 1.524 dev= -0.410 sig.= 0.010 A 76 CYS CB . - A 76 CYS SG . mod.= 2.047 id.= 1.812 dev= -0.235 sig.= 0.010 A 77 ASN CA . - A 77 ASN CB A mod.= 1.348 id.= 1.531 dev= 0.183 sig.= 0.011 A 77 ASN CA . - A 77 ASN C . mod.= 1.333 id.= 1.533 dev= 0.200 sig.= 0.011 A 77 ASN CG A - A 77 ASN OD1 A mod.= 1.438 id.= 1.229 dev= -0.209 sig.= 0.012 A 77 ASN CG A - A 77 ASN ND2 A mod.= 1.532 id.= 1.323 dev= -0.209 sig.= 0.011 A 77 ASN C . - A 78 ILE N . mod.= 1.476 id.= 1.337 dev= -0.139 sig.= 0.011 A 78 ILE N . - A 78 ILE CA . mod.= 1.362 id.= 1.494 dev= 0.132 sig.= 0.010 A 78 ILE CA . - A 78 ILE C . mod.= 1.872 id.= 1.526 dev= -0.346 sig.= 0.010 A 78 ILE CG1 . - A 78 ILE CD1 . mod.= 1.957 id.= 1.511 dev= -0.446 sig.= 0.020 A 78 ILE C . - A 79 PRO N . mod.= 1.071 id.= 1.352 dev= 0.281 sig.= 0.010 A 79 PRO N . - A 79 PRO CA . mod.= 1.648 id.= 1.464 dev= -0.184 sig.= 0.010 A 79 PRO CB . - A 79 PRO CG . mod.= 1.736 id.= 1.508 dev= -0.228 sig.= 0.020 A 79 PRO CG . - A 79 PRO CD . mod.= 1.349 id.= 1.515 dev= 0.166 sig.= 0.012 A 80 CYS N . - A 80 CYS CA . mod.= 1.178 id.= 1.488 dev= 0.310 sig.= 0.011 A 80 CYS CA . - A 80 CYS C . mod.= 1.723 id.= 1.533 dev= -0.190 sig.= 0.011 A 80 CYS CB . - A 80 CYS SG . mod.= 1.933 id.= 1.812 dev= -0.121 sig.= 0.010 A 80 CYS C . - A 80 CYS O . mod.= 0.803 id.= 1.247 dev= 0.444 sig.= 0.019 A 81 SER N . - A 81 SER CA . mod.= 1.368 id.= 1.487 dev= 0.119 sig.= 0.010 A 81 SER CB . - A 81 SER OG . mod.= 1.269 id.= 1.420 dev= 0.151 sig.= 0.014 A 81 SER C . - A 82 ALA N . mod.= 1.050 id.= 1.337 dev= 0.287 sig.= 0.011 A 82 ALA N . - A 82 ALA CA . mod.= 1.600 id.= 1.482 dev= -0.118 sig.= 0.010 A 82 ALA CA . - A 82 ALA C . mod.= 1.305 id.= 1.533 dev= 0.228 sig.= 0.011 A 82 ALA C . - A 83 LEU N . mod.= 1.127 id.= 1.337 dev= 0.210 sig.= 0.011 A 83 LEU N . - A 83 LEU CA . mod.= 1.371 id.= 1.488 dev= 0.117 sig.= 0.011 A 83 LEU CA . - A 83 LEU CB . mod.= 1.637 id.= 1.532 dev= -0.105 sig.= 0.010 A 83 LEU CA . - A 83 LEU C . mod.= 1.687 id.= 1.533 dev= -0.154 sig.= 0.011 A 83 LEU CB . - A 83 LEU CG . mod.= 1.801 id.= 1.528 dev= -0.273 sig.= 0.011 A 83 LEU CG . - A 83 LEU CD1 . mod.= 1.347 id.= 1.521 dev= 0.174 sig.= 0.015 A 83 LEU CG . - A 83 LEU CD2 . mod.= 1.881 id.= 1.521 dev= -0.360 sig.= 0.015 A 83 LEU C . - A 84 LEU N . mod.= 1.057 id.= 1.337 dev= 0.280 sig.= 0.011 A 84 LEU N . - A 84 LEU CA . mod.= 1.763 id.= 1.488 dev= -0.275 sig.= 0.011 A 84 LEU CA . - A 84 LEU C . mod.= 1.384 id.= 1.533 dev= 0.149 sig.= 0.011 A 84 LEU CG . - A 84 LEU CD1 . mod.= 1.702 id.= 1.521 dev= -0.181 sig.= 0.015 A 85 SER CB A - A 85 SER OG A mod.= 1.748 id.= 1.420 dev= -0.328 sig.= 0.014 A 85 SER C . - A 86 SER N . mod.= 1.584 id.= 1.337 dev= -0.247 sig.= 0.011 A 86 SER CA . - A 86 SER C . mod.= 1.412 id.= 1.533 dev= 0.121 sig.= 0.011 A 86 SER C . - A 86 SER O . mod.= 1.560 id.= 1.247 dev= -0.313 sig.= 0.019 A 86 SER C . - A 87 ASP N . mod.= 1.189 id.= 1.337 dev= 0.148 sig.= 0.011 A 87 ASP CA . - A 87 ASP CB . mod.= 1.737 id.= 1.531 dev= -0.206 sig.= 0.011 A 87 ASP C . - A 87 ASP O . mod.= 0.987 id.= 1.247 dev= 0.260 sig.= 0.019 A 87 ASP C . - A 88 ILE N . mod.= 1.658 id.= 1.337 dev= -0.321 sig.= 0.011 A 88 ILE CA . - A 88 ILE CB . mod.= 1.302 id.= 1.542 dev= 0.240 sig.= 0.011 A 88 ILE CA . - A 88 ILE C . mod.= 1.369 id.= 1.533 dev= 0.164 sig.= 0.011 A 88 ILE CB . - A 88 ILE CG1 . mod.= 1.357 id.= 1.531 dev= 0.174 sig.= 0.010 A 88 ILE C . - A 89 THR N . mod.= 1.483 id.= 1.337 dev= -0.146 sig.= 0.011 A 89 THR N . - A 89 THR CA . mod.= 1.184 id.= 1.488 dev= 0.304 sig.= 0.011 A 89 THR CB . - A 89 THR OG1 . mod.= 1.303 id.= 1.428 dev= 0.125 sig.= 0.010 A 89 THR CB . - A 89 THR CG2 . mod.= 1.845 id.= 1.513 dev= -0.332 sig.= 0.010 A 89 THR C . - A 89 THR O . mod.= 1.667 id.= 1.247 dev= -0.420 sig.= 0.019 A 89 THR C . - A 90 ALA N . mod.= 1.544 id.= 1.337 dev= -0.207 sig.= 0.011 A 90 ALA N . - A 90 ALA CA . mod.= 1.110 id.= 1.482 dev= 0.372 sig.= 0.010 A 90 ALA CA . - A 90 ALA C . mod.= 2.006 id.= 1.533 dev= -0.473 sig.= 0.011 A 90 ALA C . - A 90 ALA O . mod.= 1.441 id.= 1.247 dev= -0.194 sig.= 0.019 A 91 SER N . - A 91 SER CA . mod.= 1.357 id.= 1.487 dev= 0.130 sig.= 0.010 A 91 SER CA . - A 91 SER C . mod.= 1.296 id.= 1.533 dev= 0.237 sig.= 0.011 A 91 SER CB . - A 91 SER OG . mod.= 1.092 id.= 1.420 dev= 0.328 sig.= 0.014 A 92 VAL CA . - A 92 VAL CB . mod.= 1.370 id.= 1.541 dev= 0.171 sig.= 0.010 A 92 VAL CA . - A 92 VAL C . mod.= 1.827 id.= 1.533 dev= -0.294 sig.= 0.011 A 92 VAL CB . - A 92 VAL CG1 . mod.= 1.377 id.= 1.521 dev= 0.144 sig.= 0.014 A 92 VAL C . - A 93 ASN N . mod.= 1.630 id.= 1.337 dev= -0.293 sig.= 0.011 A 93 ASN N . - A 93 ASN CA . mod.= 1.126 id.= 1.488 dev= 0.362 sig.= 0.010 A 93 ASN CA . - A 93 ASN C . mod.= 1.319 id.= 1.533 dev= 0.214 sig.= 0.011 A 93 ASN CB . - A 93 ASN CG . mod.= 1.880 id.= 1.514 dev= -0.366 sig.= 0.010 A 93 ASN CG . - A 93 ASN OD1 . mod.= 0.988 id.= 1.229 dev= 0.241 sig.= 0.012 A 93 ASN C . - A 93 ASN O . mod.= 1.682 id.= 1.247 dev= -0.435 sig.= 0.019 A 93 ASN C . - A 94 CYS N . mod.= 1.602 id.= 1.337 dev= -0.265 sig.= 0.011 A 94 CYS N . - A 94 CYS CA . mod.= 1.116 id.= 1.488 dev= 0.372 sig.= 0.011 A 94 CYS CA . - A 94 CYS CB . mod.= 1.707 id.= 1.524 dev= -0.183 sig.= 0.010 A 94 CYS CA . - A 94 CYS C . mod.= 1.398 id.= 1.533 dev= 0.135 sig.= 0.011 A 94 CYS C . - A 95 ALA N . mod.= 1.459 id.= 1.337 dev= -0.122 sig.= 0.011 A 95 ALA N . - A 95 ALA CA . mod.= 1.748 id.= 1.482 dev= -0.266 sig.= 0.010 A 95 ALA CA . - A 95 ALA C . mod.= 1.295 id.= 1.533 dev= 0.238 sig.= 0.011 A 96 LYS CA . - A 96 LYS CB . mod.= 1.664 id.= 1.532 dev= -0.132 sig.= 0.010 A 96 LYS CA . - A 96 LYS C . mod.= 1.776 id.= 1.533 dev= -0.243 sig.= 0.011 A 96 LYS CG . - A 96 LYS CD . mod.= 1.779 id.= 1.514 dev= -0.265 sig.= 0.020 A 96 LYS CD . - A 96 LYS CE . mod.= 1.341 id.= 1.514 dev= 0.173 sig.= 0.012 A 96 LYS C . - A 96 LYS O . mod.= 1.438 id.= 1.247 dev= -0.191 sig.= 0.019 A 96 LYS C . - A 97 LYS N . mod.= 0.929 id.= 1.337 dev= 0.408 sig.= 0.011 A 97 LYS N . - A 97 LYS CA . mod.= 1.627 id.= 1.488 dev= -0.139 sig.= 0.011 A 97 LYS CA . - A 97 LYS CB . mod.= 1.659 id.= 1.532 dev= -0.127 sig.= 0.010 A 97 LYS CA . - A 97 LYS C . mod.= 1.257 id.= 1.533 dev= 0.276 sig.= 0.011 A 97 LYS CB . - A 97 LYS CG . mod.= 1.096 id.= 1.523 dev= 0.427 sig.= 0.012 A 97 LYS CG . - A 97 LYS CD . mod.= 1.212 id.= 1.514 dev= 0.302 sig.= 0.020 A 97 LYS CE . - A 97 LYS NZ . mod.= 1.138 id.= 1.482 dev= 0.344 sig.= 0.012 A 97 LYS C . - A 98 ILE N . mod.= 1.216 id.= 1.337 dev= 0.121 sig.= 0.011 A 98 ILE N . - A 98 ILE CA . mod.= 1.295 id.= 1.494 dev= 0.199 sig.= 0.010 A 98 ILE C . - A 98 ILE O . mod.= 1.551 id.= 1.247 dev= -0.304 sig.= 0.019 A 99 VAL N . - A 99 VAL CA . mod.= 1.320 id.= 1.494 dev= 0.174 sig.= 0.010 A 99 VAL CA . - A 99 VAL CB . mod.= 1.929 id.= 1.541 dev= -0.388 sig.= 0.010 A 99 VAL CA . - A 99 VAL C . mod.= 1.648 id.= 1.533 dev= -0.115 sig.= 0.011 A 99 VAL CB . - A 99 VAL CG1 . mod.= 1.767 id.= 1.521 dev= -0.246 sig.= 0.014 A 99 VAL C . - A 99 VAL O . mod.= 1.025 id.= 1.247 dev= 0.222 sig.= 0.019 A 100 SER N . - A 100 SER CA . mod.= 1.654 id.= 1.487 dev= -0.167 sig.= 0.010 A 100 SER CA . - A 100 SER C . mod.= 1.186 id.= 1.533 dev= 0.347 sig.= 0.011 A 100 SER CB . - A 100 SER OG . mod.= 1.651 id.= 1.420 dev= -0.231 sig.= 0.014 A 100 SER C . - A 101 ASP N . mod.= 1.450 id.= 1.337 dev= -0.113 sig.= 0.011 A 101 ASP CA . - A 101 ASP CB . mod.= 1.335 id.= 1.531 dev= 0.196 sig.= 0.011 A 101 ASP CA . - A 101 ASP C . mod.= 1.773 id.= 1.533 dev= -0.240 sig.= 0.011 A 101 ASP CB . - A 101 ASP CG . mod.= 1.382 id.= 1.519 dev= 0.137 sig.= 0.012 A 101 ASP CG . - A 101 ASP OD1 . mod.= 1.583 id.= 1.247 dev= -0.336 sig.= 0.019 A 101 ASP C . - A 101 ASP O . mod.= 1.549 id.= 1.247 dev= -0.302 sig.= 0.019 A 101 ASP C . - A 102 GLY N . mod.= 1.162 id.= 1.337 dev= 0.175 sig.= 0.011 A 102 GLY N . - A 102 GLY CA . mod.= 1.285 id.= 1.476 dev= 0.191 sig.= 0.010 A 102 GLY C . - A 102 GLY O . mod.= 1.054 id.= 1.247 dev= 0.193 sig.= 0.019 A 102 GLY C . - A 103 ASN N . mod.= 1.582 id.= 1.337 dev= -0.245 sig.= 0.011 A 103 ASN CB . - A 103 ASN CG . mod.= 1.318 id.= 1.514 dev= 0.196 sig.= 0.010 A 103 ASN CG . - A 103 ASN OD1 . mod.= 1.589 id.= 1.229 dev= -0.360 sig.= 0.012 A 103 ASN C . - A 104 GLY N . mod.= 1.687 id.= 1.337 dev= -0.350 sig.= 0.011 A 104 GLY N . - A 104 GLY CA . mod.= 1.173 id.= 1.476 dev= 0.303 sig.= 0.010 A 104 GLY C . - A 105 MET N . mod.= 1.731 id.= 1.337 dev= -0.394 sig.= 0.011 A 105 MET N . - A 105 MET CA . mod.= 1.657 id.= 1.488 dev= -0.169 sig.= 0.011 A 105 MET CA . - A 105 MET CB . mod.= 1.399 id.= 1.532 dev= 0.133 sig.= 0.010 A 105 MET CG . - A 105 MET SD . mod.= 2.055 id.= 1.811 dev= -0.244 sig.= 0.020 A 105 MET SD . - A 105 MET CE . mod.= 2.054 id.= 1.792 dev= -0.262 sig.= 0.010 A 105 MET C . - A 106 ASN N . mod.= 1.721 id.= 1.337 dev= -0.384 sig.= 0.011 A 106 ASN N . - A 106 ASN CA . mod.= 1.326 id.= 1.488 dev= 0.162 sig.= 0.010 A 106 ASN CB . - A 106 ASN CG . mod.= 1.258 id.= 1.514 dev= 0.256 sig.= 0.010 A 106 ASN CG . - A 106 ASN ND2 . mod.= 1.076 id.= 1.323 dev= 0.247 sig.= 0.011 A 106 ASN C . - A 106 ASN O . mod.= 1.653 id.= 1.247 dev= -0.406 sig.= 0.019 A 107 ALA N . - A 107 ALA CA . mod.= 1.369 id.= 1.482 dev= 0.113 sig.= 0.010 A 107 ALA CA . - A 107 ALA CB . mod.= 1.274 id.= 1.509 dev= 0.235 sig.= 0.014 A 107 ALA CA . - A 107 ALA C . mod.= 1.997 id.= 1.533 dev= -0.464 sig.= 0.011 A 107 ALA C . - A 107 ALA O . mod.= 1.502 id.= 1.247 dev= -0.255 sig.= 0.019 A 107 ALA C . - A 108 TRP N . mod.= 1.512 id.= 1.337 dev= -0.175 sig.= 0.011 A 108 TRP N . - A 108 TRP CA . mod.= 1.600 id.= 1.488 dev= -0.112 sig.= 0.010 A 108 TRP CA . - A 108 TRP CB . mod.= 1.904 id.= 1.534 dev= -0.370 sig.= 0.012 A 108 TRP CA . - A 108 TRP C . mod.= 1.716 id.= 1.533 dev= -0.183 sig.= 0.011 A 108 TRP CG . - A 108 TRP CD1 . mod.= 1.153 id.= 1.365 dev= 0.212 sig.= 0.010 A 108 TRP CD1 . - A 108 TRP NE1 . mod.= 1.479 id.= 1.369 dev= -0.110 sig.= 0.010 A 108 TRP NE1 . - A 108 TRP CE2 . mod.= 1.566 id.= 1.370 dev= -0.196 sig.= 0.010 A 108 TRP CE2 . - A 108 TRP CD2 . mod.= 1.527 id.= 1.411 dev= -0.116 sig.= 0.010 A 108 TRP CE2 . - A 108 TRP CZ2 . mod.= 1.524 id.= 1.394 dev= -0.130 sig.= 0.010 A 108 TRP CE3 . - A 108 TRP CZ3 . mod.= 1.521 id.= 1.377 dev= -0.144 sig.= 0.010 A 108 TRP CZ3 . - A 108 TRP CH2 . mod.= 1.709 id.= 1.395 dev= -0.314 sig.= 0.011 A 108 TRP CH2 . - A 108 TRP CZ2 . mod.= 1.252 id.= 1.376 dev= 0.124 sig.= 0.010 A 109 VAL N . - A 109 VAL CA . mod.= 1.202 id.= 1.494 dev= 0.292 sig.= 0.010 A 109 VAL CA . - A 109 VAL C . mod.= 1.687 id.= 1.533 dev= -0.154 sig.= 0.011 A 109 VAL CB A - A 109 VAL CG1 A mod.= 1.990 id.= 1.521 dev= -0.469 sig.= 0.014 A 110 ALA N . - A 110 ALA CA . mod.= 1.752 id.= 1.482 dev= -0.270 sig.= 0.010 A 110 ALA CA . - A 110 ALA CB . mod.= 1.098 id.= 1.509 dev= 0.411 sig.= 0.014 A 110 ALA CA . - A 110 ALA C . mod.= 1.313 id.= 1.533 dev= 0.220 sig.= 0.011 A 110 ALA C . - A 110 ALA O . mod.= 1.591 id.= 1.247 dev= -0.344 sig.= 0.019 A 111 TRP N . - A 111 TRP CA . mod.= 1.917 id.= 1.488 dev= -0.429 sig.= 0.010 A 111 TRP CA . - A 111 TRP C . mod.= 1.835 id.= 1.533 dev= -0.302 sig.= 0.011 A 111 TRP CB . - A 111 TRP CG . mod.= 1.656 id.= 1.498 dev= -0.158 sig.= 0.010 A 111 TRP CD1 . - A 111 TRP NE1 . mod.= 1.735 id.= 1.369 dev= -0.366 sig.= 0.010 A 111 TRP NE1 . - A 111 TRP CE2 . mod.= 1.638 id.= 1.370 dev= -0.268 sig.= 0.010 A 111 TRP CE2 . - A 111 TRP CZ2 . mod.= 1.504 id.= 1.394 dev= -0.110 sig.= 0.010 A 111 TRP CD2 . - A 111 TRP CE3 . mod.= 1.229 id.= 1.399 dev= 0.170 sig.= 0.010 A 111 TRP CE3 . - A 111 TRP CZ3 . mod.= 1.503 id.= 1.377 dev= -0.126 sig.= 0.010 A 111 TRP CH2 . - A 111 TRP CZ2 . mod.= 1.512 id.= 1.376 dev= -0.136 sig.= 0.010 A 111 TRP C . - A 112 ARG N . mod.= 1.604 id.= 1.337 dev= -0.267 sig.= 0.011 A 112 ARG N . - A 112 ARG CA . mod.= 1.204 id.= 1.488 dev= 0.284 sig.= 0.011 A 112 ARG CA . - A 112 ARG CB . mod.= 1.691 id.= 1.532 dev= -0.159 sig.= 0.010 A 112 ARG CA . - A 112 ARG C . mod.= 1.646 id.= 1.533 dev= -0.113 sig.= 0.011 A 112 ARG CB . - A 112 ARG CG . mod.= 1.330 id.= 1.522 dev= 0.192 sig.= 0.010 A 112 ARG CG . - A 112 ARG CD . mod.= 1.725 id.= 1.517 dev= -0.208 sig.= 0.015 A 112 ARG CZ . - A 112 ARG NH1 . mod.= 1.212 id.= 1.322 dev= 0.110 sig.= 0.010 A 112 ARG C . - A 112 ARG O . mod.= 0.981 id.= 1.247 dev= 0.266 sig.= 0.019 A 113 ASN N . - A 113 ASN CA . mod.= 1.658 id.= 1.488 dev= -0.170 sig.= 0.010 A 113 ASN CA . - A 113 ASN CB . mod.= 1.804 id.= 1.531 dev= -0.273 sig.= 0.011 A 113 ASN CG . - A 113 ASN OD1 . mod.= 0.846 id.= 1.229 dev= 0.383 sig.= 0.012 A 113 ASN CG . - A 113 ASN ND2 . mod.= 1.840 id.= 1.323 dev= -0.517 sig.= 0.011 A 113 ASN C . - A 114 ARG N . mod.= 1.055 id.= 1.337 dev= 0.282 sig.= 0.011 A 114 ARG CA . - A 114 ARG C . mod.= 1.804 id.= 1.533 dev= -0.271 sig.= 0.011 A 114 ARG CB . - A 114 ARG CG . mod.= 1.844 id.= 1.522 dev= -0.322 sig.= 0.010 A 114 ARG CD . - A 114 ARG NE . mod.= 1.283 id.= 1.456 dev= 0.173 sig.= 0.014 A 114 ARG CZ . - A 114 ARG NH1 . mod.= 1.486 id.= 1.322 dev= -0.164 sig.= 0.010 A 114 ARG CZ . - A 114 ARG NH2 . mod.= 1.584 id.= 1.321 dev= -0.263 sig.= 0.011 A 114 ARG C . - A 114 ARG O . mod.= 1.006 id.= 1.247 dev= 0.241 sig.= 0.019 A 114 ARG C . - A 115 CYS N . mod.= 1.486 id.= 1.337 dev= -0.149 sig.= 0.011 A 115 CYS CA . - A 115 CYS C . mod.= 1.698 id.= 1.533 dev= -0.165 sig.= 0.011 A 115 CYS CB . - A 115 CYS SG . mod.= 1.968 id.= 1.812 dev= -0.156 sig.= 0.010 A 115 CYS C . - A 115 CYS O . mod.= 0.951 id.= 1.247 dev= 0.296 sig.= 0.019 A 115 CYS C . - A 116 LYS N . mod.= 1.641 id.= 1.337 dev= -0.304 sig.= 0.011 A 116 LYS N . - A 116 LYS CA . mod.= 1.296 id.= 1.488 dev= 0.192 sig.= 0.011 A 116 LYS CA . - A 116 LYS CB . mod.= 1.854 id.= 1.532 dev= -0.322 sig.= 0.010 A 116 LYS CA . - A 116 LYS C . mod.= 1.384 id.= 1.533 dev= 0.149 sig.= 0.011 A 116 LYS CE . - A 116 LYS NZ . mod.= 1.742 id.= 1.482 dev= -0.260 sig.= 0.012 A 116 LYS C . - A 116 LYS O . mod.= 1.620 id.= 1.247 dev= -0.373 sig.= 0.019 A 117 GLY N . - A 117 GLY CA . mod.= 1.695 id.= 1.476 dev= -0.219 sig.= 0.010 A 117 GLY CA . - A 117 GLY C . mod.= 1.354 id.= 1.519 dev= 0.165 sig.= 0.012 A 117 GLY C . - A 118 THR N . mod.= 1.555 id.= 1.337 dev= -0.218 sig.= 0.011 A 118 THR CA . - A 118 THR CB . mod.= 1.392 id.= 1.534 dev= 0.142 sig.= 0.010 A 118 THR CB . - A 118 THR OG1 . mod.= 1.529 id.= 1.428 dev= -0.101 sig.= 0.010 A 118 THR CB . - A 118 THR CG2 . mod.= 1.195 id.= 1.513 dev= 0.318 sig.= 0.010 A 118 THR C . - A 118 THR O . mod.= 1.052 id.= 1.247 dev= 0.195 sig.= 0.019 A 119 ASP CA . - A 119 ASP C . mod.= 1.086 id.= 1.533 dev= 0.447 sig.= 0.011 A 119 ASP CG . - A 119 ASP OD1 . mod.= 1.586 id.= 1.247 dev= -0.339 sig.= 0.019 A 119 ASP C . - A 120 VAL N . mod.= 1.475 id.= 1.337 dev= -0.138 sig.= 0.011 A 120 VAL C . - A 120 VAL O . mod.= 1.634 id.= 1.247 dev= -0.387 sig.= 0.019 A 121 GLN CA . - A 121 GLN C . mod.= 1.721 id.= 1.533 dev= -0.188 sig.= 0.011 A 121 GLN CG . - A 121 GLN CD . mod.= 1.214 id.= 1.509 dev= 0.295 sig.= 0.010 A 121 GLN CD . - A 121 GLN OE1 . mod.= 1.400 id.= 1.229 dev= -0.171 sig.= 0.012 A 121 GLN C . - A 121 GLN O . mod.= 0.873 id.= 1.247 dev= 0.374 sig.= 0.019 A 121 GLN C . - A 122 ALA N . mod.= 1.563 id.= 1.337 dev= -0.226 sig.= 0.011 A 122 ALA CA . - A 122 ALA CB . mod.= 1.800 id.= 1.509 dev= -0.291 sig.= 0.014 A 122 ALA C . - A 122 ALA O . mod.= 1.794 id.= 1.247 dev= -0.547 sig.= 0.019 A 123 TRP N . - A 123 TRP CA . mod.= 1.589 id.= 1.488 dev= -0.101 sig.= 0.010 A 123 TRP CA . - A 123 TRP C . mod.= 1.409 id.= 1.533 dev= 0.124 sig.= 0.011 A 123 TRP CB . - A 123 TRP CG . mod.= 1.648 id.= 1.498 dev= -0.150 sig.= 0.010 A 123 TRP CG . - A 123 TRP CD1 . mod.= 1.691 id.= 1.365 dev= -0.326 sig.= 0.010 A 123 TRP CG . - A 123 TRP CD2 . mod.= 1.312 id.= 1.439 dev= 0.127 sig.= 0.010 A 123 TRP NE1 . - A 123 TRP CE2 . mod.= 1.502 id.= 1.370 dev= -0.132 sig.= 0.010 A 123 TRP CE2 . - A 123 TRP CD2 . mod.= 1.693 id.= 1.411 dev= -0.282 sig.= 0.010 A 123 TRP CE3 . - A 123 TRP CZ3 . mod.= 1.688 id.= 1.377 dev= -0.311 sig.= 0.010 A 123 TRP CH2 . - A 123 TRP CZ2 . mod.= 0.890 id.= 1.376 dev= 0.486 sig.= 0.010 A 123 TRP C . - A 124 ILE N . mod.= 1.621 id.= 1.337 dev= -0.284 sig.= 0.011 A 124 ILE N . - A 124 ILE CA . mod.= 1.334 id.= 1.494 dev= 0.160 sig.= 0.010 A 124 ILE CA . - A 124 ILE CB . mod.= 1.317 id.= 1.542 dev= 0.225 sig.= 0.011 A 124 ILE CA . - A 124 ILE C . mod.= 1.734 id.= 1.533 dev= -0.201 sig.= 0.011 A 124 ILE CB . - A 124 ILE CG1 . mod.= 1.721 id.= 1.531 dev= -0.190 sig.= 0.010 A 124 ILE CB . - A 124 ILE CG2 . mod.= 1.751 id.= 1.521 dev= -0.230 sig.= 0.014 A 124 ILE C . - A 125 ARG N . mod.= 1.076 id.= 1.337 dev= 0.261 sig.= 0.011 A 125 ARG N . - A 125 ARG CA . mod.= 1.256 id.= 1.488 dev= 0.232 sig.= 0.011 A 125 ARG CA . - A 125 ARG CB . mod.= 1.725 id.= 1.532 dev= -0.193 sig.= 0.010 A 125 ARG CB . - A 125 ARG CG . mod.= 1.631 id.= 1.522 dev= -0.109 sig.= 0.010 A 125 ARG CG . - A 125 ARG CD . mod.= 1.213 id.= 1.517 dev= 0.304 sig.= 0.015 A 125 ARG CZ . - A 125 ARG NH1 . mod.= 0.905 id.= 1.322 dev= 0.417 sig.= 0.010 A 126 GLY N . - A 126 GLY CA . mod.= 1.734 id.= 1.476 dev= -0.258 sig.= 0.010 A 126 GLY CA . - A 126 GLY C . mod.= 1.338 id.= 1.519 dev= 0.181 sig.= 0.012 A 127 CYS N . - A 127 CYS CA . mod.= 1.358 id.= 1.488 dev= 0.130 sig.= 0.011 A 127 CYS CA . - A 127 CYS CB . mod.= 1.641 id.= 1.524 dev= -0.117 sig.= 0.010 A 127 CYS CB . - A 127 CYS SG . mod.= 1.649 id.= 1.812 dev= 0.163 sig.= 0.010 A 127 CYS C . - A 128 ARG N . mod.= 1.606 id.= 1.337 dev= -0.269 sig.= 0.011 A 128 ARG CA . - A 128 ARG CB . mod.= 1.350 id.= 1.532 dev= 0.182 sig.= 0.010 A 128 ARG CA . - A 128 ARG C . mod.= 1.739 id.= 1.533 dev= -0.206 sig.= 0.011 A 128 ARG CB . - A 128 ARG CG . mod.= 1.804 id.= 1.522 dev= -0.282 sig.= 0.010 A 128 ARG CG . - A 128 ARG CD . mod.= 1.784 id.= 1.517 dev= -0.267 sig.= 0.015 A 128 ARG CD . - A 128 ARG NE . mod.= 1.616 id.= 1.456 dev= -0.160 sig.= 0.014 A 128 ARG NE . - A 128 ARG CZ . mod.= 1.477 id.= 1.328 dev= -0.149 sig.= 0.013 A 128 ARG CZ . - A 128 ARG NH2 . mod.= 1.065 id.= 1.321 dev= 0.256 sig.= 0.011 A 129 LEU CA . - A 129 LEU C . mod.= 1.230 id.= 1.533 dev= 0.303 sig.= 0.011 A 129 LEU CB . - A 129 LEU CG . mod.= 1.410 id.= 1.528 dev= 0.118 sig.= 0.011 A 129 LEU CG . - A 129 LEU CD2 . mod.= 1.784 id.= 1.521 dev= -0.263 sig.= 0.015 A 129 LEU C . - A 129 LEU O . mod.= 1.447 id.= 1.231 dev= -0.216 sig.= 0.020 A 284 DO3 N1 . - A 284 DO3 C1 . mod.= 1.780 id.= 1.470 dev= -0.310 sig.= 0.011 A 284 DO3 N2 . - A 284 DO3 C2 . mod.= 1.217 id.= 1.470 dev= 0.253 sig.= 0.011 A 284 DO3 N2 . - A 284 DO3 C12 . mod.= 1.858 id.= 1.464 dev= -0.394 sig.= 0.019 A 284 DO3 N3 . - A 284 DO3 C4 . mod.= 1.701 id.= 1.470 dev= -0.231 sig.= 0.011 A 284 DO3 N4 . - A 284 DO3 C6 . mod.= 1.128 id.= 1.471 dev= 0.343 sig.= 0.018 A 284 DO3 N4 . - A 284 DO3 C16 . mod.= 1.859 id.= 1.471 dev= -0.388 sig.= 0.010 A 284 DO3 O7 . - A 284 DO3 C15 . mod.= 1.027 id.= 1.422 dev= 0.395 sig.= 0.010 A 284 DO3 C1 . - A 284 DO3 C2 . mod.= 1.717 id.= 1.512 dev= -0.205 sig.= 0.020 A 284 DO3 C7 . - A 284 DO3 C8 . mod.= 1.824 id.= 1.512 dev= -0.312 sig.= 0.020 A 284 DO3 C9 . - A 284 DO3 C10 . mod.= 1.780 id.= 1.527 dev= -0.253 sig.= 0.012 A 284 DO3 C9 . - A 284 DO3 O2 . mod.= 1.021 id.= 1.247 dev= 0.226 sig.= 0.019 A 284 DO3 C11 . - A 284 DO3 O4 . mod.= 1.511 id.= 1.247 dev= -0.264 sig.= 0.019 A 284 DO3 C15 . - A 284 DO3 C16 . mod.= 1.368 id.= 1.519 dev= 0.151 sig.= 0.010 A 284 DO3 C15 . - A 284 DO3 C17 . mod.= 1.208 id.= 1.519 dev= 0.311 sig.= 0.010 A 285 DO3 N1 . - A 285 DO3 C1 . mod.= 1.323 id.= 1.470 dev= 0.147 sig.= 0.011 A 285 DO3 N1 . - A 285 DO3 C10 . mod.= 1.113 id.= 1.464 dev= 0.351 sig.= 0.019 A 285 DO3 N3 . - A 285 DO3 C5 . mod.= 1.757 id.= 1.470 dev= -0.287 sig.= 0.011 A 285 DO3 N4 . - A 285 DO3 C7 . mod.= 1.681 id.= 1.471 dev= -0.210 sig.= 0.018 A 285 DO3 O1 . - A 285 DO3 C9 . mod.= 0.989 id.= 1.247 dev= 0.258 sig.= 0.019 A 285 DO3 O5 . - A 285 DO3 C13 . mod.= 0.734 id.= 1.247 dev= 0.513 sig.= 0.019 A 285 DO3 O7 . - A 285 DO3 C15 . mod.= 1.279 id.= 1.422 dev= 0.143 sig.= 0.010 A 285 DO3 C3 . - A 285 DO3 C4 . mod.= 1.731 id.= 1.512 dev= -0.219 sig.= 0.020 A 285 DO3 C9 . - A 285 DO3 C10 . mod.= 1.832 id.= 1.527 dev= -0.305 sig.= 0.012 A 285 DO3 C9 . - A 285 DO3 O2 . mod.= 0.972 id.= 1.247 dev= 0.275 sig.= 0.019 A 285 DO3 C13 . - A 285 DO3 C14 . mod.= 1.688 id.= 1.527 dev= -0.161 sig.= 0.012 A 285 DO3 C13 . - A 285 DO3 O6 . mod.= 1.587 id.= 1.247 dev= -0.340 sig.= 0.019 A 285 DO3 C15 . - A 285 DO3 C17 . mod.= 1.193 id.= 1.519 dev= 0.326 sig.= 0.010 **** Bond angle outliers **** Bond angle deviations from the ideal >10.000Sigma will be monitored A 1 LYS CA - A 1 LYS CG A mod.= 136.27 id.= 115.31 dev=-20.958 sig.= 1.560 A 1 LYS CD A - A 1 LYS NZ A mod.= 86.93 id.= 111.73 dev= 24.802 sig.= 1.840 A 2 VAL N - A 2 VAL CB mod.= 96.41 id.= 111.44 dev= 15.026 sig.= 1.500 A 2 VAL CA - A 2 VAL O mod.= 149.13 id.= 117.13 dev=-31.995 sig.= 1.500 A 2 VAL O - A 3 PHE N mod.= 103.35 id.= 123.47 dev= 20.119 sig.= 1.500 A 3 PHE CB - A 3 PHE CD2 mod.= 147.91 id.= 120.97 dev=-26.942 sig.= 1.500 A 3 PHE CG - A 3 PHE CE1 mod.= 143.62 id.= 120.62 dev=-22.992 sig.= 1.500 A 3 PHE CG - A 3 PHE HD2 mod.= 80.78 id.= 119.59 dev= 38.807 sig.= 1.500 A 3 PHE CG - A 3 PHE CE2 mod.= 159.38 id.= 120.62 dev=-38.753 sig.= 1.500 A 3 PHE CD1 - A 3 PHE CD2 mod.= 96.00 id.= 118.06 dev= 22.058 sig.= 1.500 A 3 PHE CD1 - A 3 PHE CZ mod.= 79.12 id.= 120.32 dev= 41.204 sig.= 1.500 A 3 PHE HD1 - A 3 PHE CE1 mod.= 96.83 id.= 119.79 dev= 22.952 sig.= 1.500 A 3 PHE CE1 - A 3 PHE CE2 mod.= 155.58 id.= 120.04 dev=-35.540 sig.= 1.500 A 3 PHE HE1 - A 3 PHE CZ mod.= 161.08 id.= 119.88 dev=-41.200 sig.= 1.500 A 3 PHE CZ - A 3 PHE CD2 mod.= 84.93 id.= 120.32 dev= 35.395 sig.= 1.500 A 3 PHE HZ - A 3 PHE CE2 mod.= 84.32 id.= 119.98 dev= 35.662 sig.= 1.500 A 3 PHE CD2 - A 3 PHE HE2 mod.= 155.17 id.= 119.79 dev=-35.380 sig.= 1.500 A 4 GLY CA - A 4 GLY O mod.= 133.25 id.= 117.07 dev=-16.174 sig.= 1.500 A 4 GLY C - A 5 ARG H mod.= 141.09 id.= 119.18 dev=-21.912 sig.= 1.830 A 4 GLY C - A 5 ARG CA mod.= 99.75 id.= 122.10 dev= 22.343 sig.= 1.760 A 5 ARG N - A 5 ARG CB mod.= 88.20 id.= 110.37 dev= 22.175 sig.= 1.620 A 5 ARG N - A 5 ARG C mod.= 146.39 id.= 109.24 dev=-37.145 sig.= 1.500 A 5 ARG HA - A 5 ARG C mod.= 89.21 id.= 108.82 dev= 19.612 sig.= 1.500 A 6 CYS N - A 6 CYS C mod.= 125.54 id.= 109.49 dev=-16.046 sig.= 1.500 A 6 CYS HA - A 6 CYS CB mod.= 124.08 id.= 108.44 dev=-15.635 sig.= 1.500 A 7 GLU CG - A 7 GLU OE2 mod.= 94.71 id.= 118.21 dev= 23.504 sig.= 1.640 A 7 GLU OE1 - A 7 GLU OE2 mod.= 146.35 id.= 123.57 dev=-22.781 sig.= 1.500 A 8 LEU N - A 8 LEU C mod.= 93.97 id.= 109.24 dev= 15.268 sig.= 1.500 A 8 LEU CA - A 9 ALA N mod.= 134.69 id.= 115.92 dev=-18.770 sig.= 1.500 A 8 LEU CB - A 8 LEU CD1 mod.= 128.90 id.= 110.88 dev=-18.023 sig.= 1.500 A 8 LEU HG - A 8 LEU CD1 mod.= 68.64 id.= 108.05 dev= 39.410 sig.= 1.500 A 8 LEU O - A 9 ALA N mod.= 106.79 id.= 123.47 dev= 16.678 sig.= 1.500 A 9 ALA N - A 9 ALA C mod.= 88.17 id.= 109.63 dev= 21.454 sig.= 1.500 A 9 ALA CA - A 9 ALA O mod.= 95.10 id.= 117.16 dev= 22.058 sig.= 1.570 A 10 ALA N - A 10 ALA C mod.= 91.54 id.= 109.63 dev= 18.086 sig.= 1.500 A 10 ALA CB - A 10 ALA C mod.= 131.02 id.= 111.49 dev=-19.525 sig.= 1.500 A 12 MET HA - A 12 MET CB mod.= 93.27 id.= 109.67 dev= 16.396 sig.= 1.500 A 13 LYS CA - A 13 LYS O mod.= 99.76 id.= 117.12 dev= 17.365 sig.= 1.500 A 13 LYS CD - A 13 LYS NZ mod.= 88.40 id.= 111.73 dev= 23.337 sig.= 1.840 A 14 ARG NE - A 14 ARG NH2 mod.= 104.60 id.= 120.05 dev= 15.448 sig.= 1.500 A 16 GLY CA - A 16 GLY O mod.= 133.64 id.= 117.07 dev=-16.567 sig.= 1.500 A 18 ASP OD1 - A 18 ASP OD2 mod.= 139.84 id.= 124.03 dev=-15.809 sig.= 1.500 A 19 ASN N - A 19 ASN C mod.= 88.69 id.= 109.24 dev= 20.548 sig.= 1.500 A 19 ASN CA - A 19 ASN O mod.= 99.97 id.= 117.12 dev= 17.150 sig.= 1.500 A 19 ASN CA - A 20 TYR N mod.= 138.52 id.= 115.92 dev=-22.603 sig.= 1.500 A 19 ASN HA - A 19 ASN CB mod.= 127.43 id.= 107.98 dev=-19.448 sig.= 1.500 A 20 TYR CA - A 20 TYR O mod.= 84.76 id.= 117.23 dev= 32.469 sig.= 2.130 A 20 TYR CA - A 21 ARG N mod.= 143.87 id.= 115.92 dev=-27.957 sig.= 1.500 A 20 TYR HA - A 20 TYR CB mod.= 84.51 id.= 108.69 dev= 24.178 sig.= 1.500 A 20 TYR CB - A 20 TYR CD2 mod.= 104.69 id.= 121.08 dev= 16.390 sig.= 1.500 A 21 ARG N - A 21 ARG CB mod.= 88.52 id.= 110.37 dev= 21.856 sig.= 1.620 A 21 ARG HA - A 21 ARG CB mod.= 140.64 id.= 108.97 dev=-31.675 sig.= 1.500 A 21 ARG CD - A 21 ARG CZ mod.= 107.42 id.= 124.51 dev= 17.088 sig.= 1.500 A 21 ARG HE - A 21 ARG CZ mod.= 134.68 id.= 117.61 dev=-17.074 sig.= 1.500 A 21 ARG C - A 22 GLY H mod.= 137.52 id.= 119.18 dev=-18.348 sig.= 1.830 A 21 ARG C - A 22 GLY CA mod.= 103.34 id.= 122.10 dev= 18.759 sig.= 1.760 A 21 ARG O - A 22 GLY N mod.= 144.32 id.= 123.47 dev=-20.851 sig.= 1.500 A 23 TYR HA - A 23 TYR CB mod.= 78.40 id.= 108.69 dev= 30.288 sig.= 1.500 A 24 SER CA - A 24 SER O mod.= 136.40 id.= 117.18 dev=-19.223 sig.= 1.500 A 24 SER HA - A 24 SER CB mod.= 124.70 id.= 108.52 dev=-16.186 sig.= 1.500 A 24 SER CB - A 24 SER C mod.= 91.96 id.= 111.38 dev= 19.423 sig.= 1.500 A 24 SER O - A 25 LEU N mod.= 98.25 id.= 123.47 dev= 25.222 sig.= 1.500 A 25 LEU N - A 25 LEU C mod.= 130.47 id.= 109.24 dev=-21.228 sig.= 1.500 A 25 LEU HG - A 25 LEU CD1 mod.= 73.43 id.= 108.05 dev= 34.618 sig.= 1.500 A 26 GLY N - A 26 GLY C mod.= 93.32 id.= 111.72 dev= 18.400 sig.= 1.500 A 26 GLY O - A 27 ASN N mod.= 107.15 id.= 123.47 dev= 16.320 sig.= 1.500 A 27 ASN CA - A 27 ASN CG mod.= 128.48 id.= 112.98 dev=-15.496 sig.= 1.500 A 27 ASN CA - A 28 TRP N mod.= 97.05 id.= 115.92 dev= 18.863 sig.= 1.500 A 27 ASN C - A 28 TRP H mod.= 148.96 id.= 119.18 dev=-29.786 sig.= 1.830 A 27 ASN C - A 28 TRP CA mod.= 91.85 id.= 122.10 dev= 30.249 sig.= 1.760 A 27 ASN O - A 28 TRP N mod.= 143.85 id.= 123.47 dev=-20.382 sig.= 1.500 A 28 TRP CA - A 28 TRP CG mod.= 92.80 id.= 113.84 dev= 21.039 sig.= 1.640 A 28 TRP HA - A 28 TRP CB mod.= 125.81 id.= 108.13 dev=-17.683 sig.= 1.500 A 28 TRP CB - A 28 TRP CD2 mod.= 146.00 id.= 126.82 dev=-19.177 sig.= 1.500 A 28 TRP CG - A 28 TRP NE1 mod.= 135.69 id.= 110.40 dev=-25.285 sig.= 1.500 A 28 TRP CG - A 28 TRP CE2 mod.= 134.53 id.= 106.99 dev=-27.546 sig.= 1.500 A 28 TRP CG - A 28 TRP CE3 mod.= 115.07 id.= 134.31 dev= 19.241 sig.= 1.500 A 28 TRP CD1 - A 28 TRP CD2 mod.= 83.56 id.= 106.11 dev= 22.552 sig.= 1.500 A 28 TRP CD1 - A 28 TRP CE2 mod.= 90.59 id.= 109.04 dev= 18.450 sig.= 1.500 A 28 TRP HD1 - A 28 TRP NE1 mod.= 99.18 id.= 124.44 dev= 25.255 sig.= 1.500 A 28 TRP HE1 - A 28 TRP CE2 mod.= 143.84 id.= 125.63 dev=-18.209 sig.= 1.600 A 28 TRP CE2 - A 28 TRP CE3 mod.= 101.58 id.= 118.71 dev= 17.130 sig.= 1.500 A 28 TRP CD2 - A 28 TRP CZ2 mod.= 139.55 id.= 122.25 dev=-17.300 sig.= 1.500 A 29 VAL CA - A 30 CYS N mod.= 141.93 id.= 115.92 dev=-26.008 sig.= 1.500 A 29 VAL HB - A 29 VAL CG1 mod.= 76.05 id.= 107.60 dev= 31.555 sig.= 1.500 A 30 CYS CA - A 31 ALA N mod.= 97.22 id.= 115.92 dev= 18.699 sig.= 1.500 A 30 CYS HA - A 30 CYS CB mod.= 85.01 id.= 108.44 dev= 23.428 sig.= 1.500 A 31 ALA CA - A 31 ALA O mod.= 94.86 id.= 117.16 dev= 22.299 sig.= 1.570 A 31 ALA HA - A 31 ALA CB mod.= 91.06 id.= 108.88 dev= 17.813 sig.= 1.500 A 31 ALA CB - A 31 ALA C mod.= 142.08 id.= 111.49 dev=-30.591 sig.= 1.500 A 31 ALA O - A 32 ALA N mod.= 153.56 id.= 123.47 dev=-30.088 sig.= 1.500 A 33 LYS N - A 33 LYS C mod.= 131.92 id.= 109.24 dev=-22.681 sig.= 1.500 A 33 LYS CA - A 34 PHE N mod.= 83.72 id.= 115.92 dev= 32.200 sig.= 1.500 A 33 LYS HA - A 33 LYS CB mod.= 83.98 id.= 108.97 dev= 24.989 sig.= 1.500 A 33 LYS O - A 34 PHE N mod.= 149.07 id.= 123.47 dev=-25.600 sig.= 1.500 A 34 PHE HA - A 34 PHE CB mod.= 86.90 id.= 108.69 dev= 21.791 sig.= 1.500 A 34 PHE CB - A 34 PHE C mod.= 147.71 id.= 111.33 dev=-36.381 sig.= 2.530 A 34 PHE CB - A 34 PHE CD1 mod.= 100.78 id.= 120.97 dev= 20.194 sig.= 1.500 A 34 PHE CB - A 34 PHE CD2 mod.= 105.39 id.= 120.97 dev= 15.585 sig.= 1.500 A 34 PHE CG - A 34 PHE CE1 mod.= 89.24 id.= 120.62 dev= 31.382 sig.= 1.500 A 34 PHE CD1 - A 34 PHE CD2 mod.= 142.05 id.= 118.06 dev=-23.987 sig.= 1.500 A 34 PHE HD1 - A 34 PHE CE1 mod.= 150.71 id.= 119.79 dev=-30.924 sig.= 1.500 A 35 GLU N - A 35 GLU C mod.= 124.76 id.= 109.24 dev=-15.519 sig.= 1.500 A 35 GLU CA - A 35 GLU O mod.= 143.93 id.= 117.12 dev=-26.806 sig.= 1.500 A 35 GLU CA - A 36 SER N mod.= 98.68 id.= 115.92 dev= 17.238 sig.= 1.500 A 35 GLU HA - A 35 GLU CB mod.= 84.00 id.= 108.97 dev= 24.969 sig.= 1.500 A 36 SER HA - A 36 SER CB mod.= 141.57 id.= 108.52 dev=-33.056 sig.= 1.500 A 36 SER CB - A 36 SER C mod.= 90.18 id.= 111.38 dev= 21.203 sig.= 1.500 A 37 ASN CB - A 37 ASN OD1 mod.= 136.56 id.= 120.61 dev=-15.949 sig.= 1.500 A 37 ASN OD1 - A 37 ASN ND2 mod.= 106.89 id.= 122.57 dev= 15.677 sig.= 1.500 A 38 PHE CA - A 38 PHE CG mod.= 96.28 id.= 114.75 dev= 18.467 sig.= 1.550 A 38 PHE CG - A 38 PHE CE1 mod.= 102.50 id.= 120.62 dev= 18.123 sig.= 1.500 A 38 PHE CD1 - A 38 PHE CZ mod.= 144.14 id.= 120.32 dev=-23.811 sig.= 1.500 A 38 PHE HD1 - A 38 PHE CE1 mod.= 137.76 id.= 119.79 dev=-17.969 sig.= 1.500 A 38 PHE HE1 - A 38 PHE CZ mod.= 96.05 id.= 119.88 dev= 23.833 sig.= 1.500 A 38 PHE O - A 39 ASN N mod.= 143.00 id.= 123.47 dev=-19.528 sig.= 1.500 A 39 ASN N - A 39 ASN C mod.= 89.94 id.= 109.24 dev= 19.296 sig.= 1.500 A 39 ASN HA - A 39 ASN CB mod.= 137.21 id.= 107.98 dev=-29.224 sig.= 1.500 A 40 THR N - A 40 THR CB mod.= 130.13 id.= 111.13 dev=-19.006 sig.= 1.500 A 40 THR HA - A 40 THR CB mod.= 79.72 id.= 108.62 dev= 28.895 sig.= 1.500 A 40 THR HB - A 40 THR OG1 mod.= 129.19 id.= 108.88 dev=-20.315 sig.= 1.500 A 40 THR O - A 41 GLN N mod.= 104.10 id.= 123.47 dev= 19.367 sig.= 1.500 A 41 GLN OE1 - A 41 GLN NE2 mod.= 103.58 id.= 122.47 dev= 18.889 sig.= 1.500 A 41 GLN O - A 42 ALA N mod.= 103.82 id.= 123.47 dev= 19.646 sig.= 1.500 A 42 ALA HA - A 42 ALA CB mod.= 125.36 id.= 108.88 dev=-16.486 sig.= 1.500 A 43 THR N - A 43 THR CB mod.= 128.52 id.= 111.13 dev=-17.392 sig.= 1.500 A 43 THR HB - A 43 THR OG1 mod.= 82.16 id.= 108.88 dev= 26.716 sig.= 1.500 A 44 ASN CB - A 44 ASN ND2 mod.= 148.33 id.= 116.82 dev=-31.512 sig.= 1.500 A 44 ASN OD1 - A 44 ASN ND2 mod.= 99.26 id.= 122.57 dev= 23.304 sig.= 1.500 A 44 ASN C - A 45 ARG H mod.= 146.55 id.= 119.18 dev=-27.373 sig.= 1.830 A 44 ASN C - A 45 ARG CA mod.= 94.28 id.= 122.10 dev= 27.814 sig.= 1.760 A 45 ARG HA - A 45 ARG CB mod.= 141.49 id.= 108.97 dev=-32.521 sig.= 1.500 A 45 ARG NE - A 45 ARG NH1 mod.= 103.69 id.= 120.05 dev= 16.362 sig.= 1.500 A 45 ARG C - A 46 ASN H mod.= 138.78 id.= 119.18 dev=-19.608 sig.= 1.830 A 45 ARG C - A 46 ASN CA mod.= 102.03 id.= 122.10 dev= 20.069 sig.= 1.760 A 45 ARG O - A 46 ASN N mod.= 146.06 id.= 123.47 dev=-22.591 sig.= 1.500 A 46 ASN CA - A 47 THR N mod.= 97.47 id.= 115.92 dev= 18.446 sig.= 1.500 A 46 ASN C - A 47 THR H mod.= 154.24 id.= 119.18 dev=-35.064 sig.= 1.830 A 46 ASN C - A 47 THR CA mod.= 86.58 id.= 122.10 dev= 35.515 sig.= 1.760 A 46 ASN O - A 47 THR N mod.= 152.12 id.= 123.47 dev=-28.653 sig.= 1.500 A 48 ASP CA - A 48 ASP CG mod.= 95.56 id.= 113.40 dev= 17.835 sig.= 1.640 A 48 ASP CA - A 48 ASP O mod.= 101.53 id.= 117.12 dev= 15.597 sig.= 1.500 A 48 ASP HA - A 48 ASP CB mod.= 77.29 id.= 108.67 dev= 31.380 sig.= 1.690 A 50 SER CA - A 51 THR N mod.= 99.98 id.= 115.92 dev= 15.939 sig.= 1.500 A 50 SER HA - A 50 SER CB mod.= 80.44 id.= 108.52 dev= 28.080 sig.= 1.500 A 50 SER CB - A 50 SER C mod.= 128.34 id.= 111.38 dev=-16.958 sig.= 1.500 A 50 SER O - A 51 THR N mod.= 141.44 id.= 123.47 dev=-17.967 sig.= 1.500 A 51 THR HA - A 51 THR CB mod.= 91.47 id.= 108.62 dev= 17.150 sig.= 1.500 A 51 THR HB - A 51 THR OG1 mod.= 88.85 id.= 108.88 dev= 20.032 sig.= 1.500 A 52 ASP CB - A 52 ASP OD1 mod.= 133.66 id.= 117.99 dev=-15.678 sig.= 1.500 A 53 TYR N - A 53 TYR CB mod.= 127.41 id.= 110.49 dev=-16.913 sig.= 1.500 A 53 TYR N - A 53 TYR C mod.= 129.78 id.= 109.45 dev=-20.327 sig.= 1.500 A 53 TYR HA - A 53 TYR CB mod.= 88.49 id.= 108.69 dev= 20.204 sig.= 1.500 A 53 TYR CB - A 53 TYR CD1 mod.= 154.76 id.= 121.08 dev=-33.680 sig.= 1.500 A 53 TYR CG - A 53 TYR CE1 mod.= 149.67 id.= 121.47 dev=-28.200 sig.= 1.500 A 53 TYR CD1 - A 53 TYR CD2 mod.= 95.87 id.= 117.83 dev= 21.964 sig.= 1.500 A 53 TYR CD1 - A 53 TYR CZ mod.= 92.86 id.= 119.82 dev= 26.963 sig.= 1.500 A 53 TYR HD1 - A 53 TYR CE1 mod.= 90.90 id.= 119.21 dev= 28.310 sig.= 1.500 A 53 TYR CE1 - A 53 TYR CE2 mod.= 139.34 id.= 119.57 dev=-19.770 sig.= 1.500 A 53 TYR HE1 - A 53 TYR CZ mod.= 146.99 id.= 120.01 dev=-26.984 sig.= 1.500 A 54 GLY CA - A 54 GLY O mod.= 138.33 id.= 117.07 dev=-21.257 sig.= 1.500 A 54 GLY O - A 55 ILE N mod.= 102.31 id.= 123.47 dev= 21.159 sig.= 1.500 A 56 LEU CB - A 56 LEU C mod.= 89.89 id.= 111.07 dev= 21.184 sig.= 1.500 A 56 LEU CB - A 56 LEU CD1 mod.= 127.71 id.= 110.88 dev=-16.827 sig.= 1.500 A 56 LEU CD1 - A 56 LEU CD2 mod.= 91.10 id.= 110.51 dev= 19.405 sig.= 1.500 A 57 GLN CA - A 57 GLN O mod.= 137.02 id.= 117.12 dev=-19.899 sig.= 1.500 A 58 ILE CA - A 58 ILE O mod.= 139.80 id.= 117.13 dev=-22.665 sig.= 1.500 A 58 ILE CA - A 59 ASN N mod.= 98.03 id.= 115.92 dev= 17.888 sig.= 1.500 A 58 ILE HB - A 58 ILE CG1 mod.= 127.31 id.= 107.40 dev=-19.910 sig.= 1.500 A 59 ASN N - A 59 ASN CB mod.= 130.62 id.= 111.77 dev=-18.853 sig.= 1.500 A 59 ASN CA - A 59 ASN O mod.= 98.84 id.= 117.12 dev= 18.288 sig.= 1.500 A 59 ASN HA - A 59 ASN CB mod.= 75.06 id.= 107.98 dev= 32.925 sig.= 1.500 A 59 ASN CB - A 59 ASN ND2 mod.= 97.52 id.= 116.82 dev= 19.297 sig.= 1.500 A 60 SER CA - A 60 SER OG mod.= 95.49 id.= 110.82 dev= 15.337 sig.= 1.500 A 60 SER CA - A 60 SER O mod.= 101.42 id.= 117.18 dev= 15.765 sig.= 1.500 A 60 SER C - A 61 ARG H mod.= 146.83 id.= 119.18 dev=-27.652 sig.= 1.830 A 60 SER C - A 61 ARG CA mod.= 94.00 id.= 122.10 dev= 28.092 sig.= 1.760 A 60 SER O - A 61 ARG N mod.= 147.84 id.= 123.47 dev=-24.369 sig.= 1.500 A 61 ARG CA - A 61 ARG O mod.= 98.14 id.= 117.12 dev= 18.987 sig.= 1.500 A 61 ARG NE - A 61 ARG NH1 mod.= 104.58 id.= 120.05 dev= 15.468 sig.= 1.500 A 61 ARG O - A 62 TRP N mod.= 151.85 id.= 123.47 dev=-28.380 sig.= 1.500 A 62 TRP HA - A 62 TRP CB mod.= 76.71 id.= 108.13 dev= 31.417 sig.= 1.500 A 62 TRP CB - A 62 TRP C mod.= 127.56 id.= 111.64 dev=-15.914 sig.= 1.500 A 62 TRP CB - A 62 TRP CD1 mod.= 155.73 id.= 127.07 dev=-28.661 sig.= 1.620 A 62 TRP CB - A 62 TRP CD2 mod.= 107.93 id.= 126.82 dev= 18.891 sig.= 1.500 A 62 TRP CG - A 62 TRP NE1 mod.= 133.73 id.= 110.40 dev=-23.328 sig.= 1.500 A 62 TRP HD1 - A 62 TRP NE1 mod.= 101.09 id.= 124.44 dev= 23.350 sig.= 1.500 A 63 TRP N - A 63 TRP CB mod.= 86.61 id.= 110.56 dev= 23.955 sig.= 1.500 A 63 TRP CA - A 64 CYS N mod.= 134.25 id.= 115.92 dev=-18.335 sig.= 1.500 A 63 TRP CB - A 63 TRP C mod.= 129.27 id.= 111.64 dev=-17.631 sig.= 1.500 A 63 TRP CG - A 63 TRP CE2 mod.= 82.98 id.= 106.99 dev= 24.011 sig.= 1.500 A 63 TRP NE1 - A 63 TRP CZ2 mod.= 151.74 id.= 130.29 dev=-21.450 sig.= 1.500 A 63 TRP CE2 - A 63 TRP CE3 mod.= 149.27 id.= 118.71 dev=-30.569 sig.= 1.500 A 63 TRP CE2 - A 63 TRP CH2 mod.= 141.91 id.= 117.39 dev=-24.525 sig.= 1.500 A 63 TRP CE2 - A 63 TRP HZ2 mod.= 96.60 id.= 121.14 dev= 24.532 sig.= 1.500 A 63 TRP CD2 - A 63 TRP CZ2 mod.= 88.59 id.= 122.25 dev= 33.665 sig.= 1.500 A 64 CYS N - A 64 CYS CB mod.= 94.83 id.= 110.83 dev= 15.995 sig.= 1.500 A 64 CYS N - A 64 CYS C mod.= 133.51 id.= 109.49 dev=-24.015 sig.= 1.500 A 64 CYS CA - A 64 CYS O mod.= 101.54 id.= 117.13 dev= 15.590 sig.= 1.500 A 64 CYS CA - A 65 ASN N mod.= 142.34 id.= 115.92 dev=-26.428 sig.= 1.500 A 65 ASN HA - A 65 ASN CB mod.= 124.17 id.= 107.98 dev=-16.183 sig.= 1.500 A 65 ASN CB - A 65 ASN OD1 mod.= 96.72 id.= 120.61 dev= 23.896 sig.= 1.500 A 65 ASN OD1 - A 65 ASN ND2 mod.= 143.24 id.= 122.57 dev=-20.670 sig.= 1.500 A 66 ASP OD1 - A 66 ASP OD2 mod.= 108.49 id.= 124.03 dev= 15.535 sig.= 1.500 A 68 ARG N - A 68 ARG C mod.= 132.69 id.= 109.24 dev=-23.449 sig.= 1.500 A 68 ARG CA - A 68 ARG CG mod.= 133.17 id.= 114.12 dev=-19.056 sig.= 1.500 A 68 ARG CA - A 69 THR N mod.= 88.36 id.= 115.92 dev= 27.554 sig.= 1.500 A 68 ARG HA - A 68 ARG CB mod.= 130.38 id.= 108.97 dev=-21.413 sig.= 1.500 A 68 ARG CD - A 68 ARG CZ mod.= 96.97 id.= 124.51 dev= 27.542 sig.= 1.500 A 68 ARG HE - A 68 ARG CZ mod.= 145.16 id.= 117.61 dev=-27.558 sig.= 1.500 A 69 THR N - A 69 THR CB mod.= 128.02 id.= 111.13 dev=-16.893 sig.= 1.500 A 69 THR CA - A 69 THR CG2 mod.= 129.87 id.= 112.91 dev=-16.958 sig.= 1.500 A 69 THR HA - A 69 THR CB mod.= 83.97 id.= 108.62 dev= 24.653 sig.= 1.500 A 69 THR HB - A 69 THR OG1 mod.= 82.55 id.= 108.88 dev= 26.332 sig.= 1.500 A 69 THR C - A 70 PRO CA mod.= 136.72 id.= 120.47 dev=-16.247 sig.= 1.500 A 69 THR O - A 70 PRO N mod.= 100.93 id.= 121.02 dev= 20.084 sig.= 1.530 A 70 PRO CA - A 70 PRO CG mod.= 127.33 id.= 103.51 dev=-23.827 sig.= 1.500 A 70 PRO HA - A 70 PRO CB mod.= 125.22 id.= 109.39 dev=-15.830 sig.= 1.500 A 72 SER N - A 72 SER C mod.= 94.48 id.= 109.83 dev= 15.354 sig.= 1.500 A 73 ARG CD - A 73 ARG CZ mod.= 144.34 id.= 124.51 dev=-19.825 sig.= 1.500 A 73 ARG NE - A 73 ARG NH1 mod.= 92.41 id.= 120.05 dev= 27.640 sig.= 1.500 A 73 ARG NE - A 73 ARG NH2 mod.= 148.05 id.= 120.05 dev=-27.993 sig.= 1.500 A 73 ARG HE - A 73 ARG CZ mod.= 97.75 id.= 117.61 dev= 19.853 sig.= 1.500 A 73 ARG O - A 74 ASN N mod.= 105.08 id.= 123.47 dev= 18.388 sig.= 1.500 A 74 ASN N - A 74 ASN CB mod.= 89.76 id.= 111.77 dev= 22.003 sig.= 1.500 A 74 ASN CB - A 74 ASN ND2 mod.= 100.79 id.= 116.82 dev= 16.031 sig.= 1.500 A 74 ASN O - A 75 LEU N mod.= 102.66 id.= 123.47 dev= 20.810 sig.= 1.500 A 75 LEU CA - A 76 CYS N mod.= 132.70 id.= 115.92 dev=-16.780 sig.= 1.500 A 75 LEU O - A 76 CYS N mod.= 101.56 id.= 123.47 dev= 21.914 sig.= 1.500 A 76 CYS N - A 76 CYS C mod.= 130.55 id.= 109.49 dev=-21.052 sig.= 1.500 A 76 CYS CA - A 76 CYS O mod.= 99.30 id.= 117.13 dev= 17.834 sig.= 1.500 A 76 CYS CA - A 77 ASN N mod.= 91.13 id.= 115.92 dev= 24.791 sig.= 1.500 A 76 CYS HA - A 76 CYS CB mod.= 130.97 id.= 108.44 dev=-22.522 sig.= 1.500 A 76 CYS C - A 77 ASN H mod.= 142.83 id.= 119.18 dev=-23.658 sig.= 1.830 A 76 CYS C - A 77 ASN CA mod.= 97.99 id.= 122.10 dev= 24.109 sig.= 1.760 A 77 ASN HA - A 77 ASN CB A mod.= 92.62 id.= 107.98 dev= 15.359 sig.= 1.500 A 77 ASN O - A 78 ILE N mod.= 103.37 id.= 123.47 dev= 20.102 sig.= 1.500 A 78 ILE CA - A 78 ILE CG1 mod.= 89.02 id.= 111.76 dev= 22.743 sig.= 1.500 A 78 ILE CA - A 78 ILE O mod.= 100.68 id.= 120.61 dev= 19.929 sig.= 1.500 A 78 ILE HB - A 78 ILE CG1 mod.= 128.03 id.= 107.40 dev=-20.633 sig.= 1.500 A 79 PRO O - A 80 CYS N mod.= 108.37 id.= 123.47 dev= 15.096 sig.= 1.500 A 80 CYS N - A 80 CYS C mod.= 128.47 id.= 109.49 dev=-18.972 sig.= 1.500 A 80 CYS CA - A 81 SER N mod.= 95.74 id.= 115.92 dev= 20.182 sig.= 1.500 A 80 CYS HA - A 80 CYS CB mod.= 58.05 id.= 108.44 dev= 50.390 sig.= 1.500 A 81 SER N - A 81 SER CB mod.= 132.15 id.= 110.99 dev=-21.158 sig.= 1.500 A 81 SER HA - A 81 SER CB mod.= 91.54 id.= 108.52 dev= 16.975 sig.= 1.500 A 82 ALA CA - A 83 LEU N mod.= 133.64 id.= 115.92 dev=-17.726 sig.= 1.500 A 82 ALA C - A 83 LEU H mod.= 99.54 id.= 119.18 dev= 19.632 sig.= 1.830 A 82 ALA C - A 83 LEU CA mod.= 141.26 id.= 122.10 dev=-19.165 sig.= 1.760 A 83 LEU CA - A 83 LEU O mod.= 99.21 id.= 117.12 dev= 17.918 sig.= 1.500 A 83 LEU CA - A 84 LEU N mod.= 100.90 id.= 115.92 dev= 15.017 sig.= 1.500 A 83 LEU CB - A 83 LEU CD2 mod.= 84.96 id.= 110.88 dev= 25.923 sig.= 1.500 A 83 LEU HG - A 83 LEU CD1 mod.= 84.77 id.= 108.05 dev= 23.283 sig.= 1.500 A 83 LEU CD1 - A 83 LEU CD2 mod.= 136.29 id.= 110.51 dev=-25.785 sig.= 1.500 A 83 LEU C - A 84 LEU H mod.= 138.63 id.= 119.18 dev=-19.456 sig.= 1.830 A 83 LEU C - A 84 LEU CA mod.= 102.19 id.= 122.10 dev= 19.903 sig.= 1.760 A 83 LEU O - A 84 LEU N mod.= 159.69 id.= 123.47 dev=-36.224 sig.= 1.500 A 84 LEU N - A 84 LEU C mod.= 126.14 id.= 109.24 dev=-16.904 sig.= 1.500 A 84 LEU HG - A 84 LEU CD1 mod.= 123.62 id.= 108.05 dev=-15.566 sig.= 1.500 A 85 SER CA - A 85 SER O mod.= 146.09 id.= 117.18 dev=-28.906 sig.= 1.500 A 85 SER O - A 86 SER N mod.= 99.17 id.= 123.47 dev= 24.295 sig.= 1.500 A 86 SER N - A 86 SER CB A mod.= 93.80 id.= 110.99 dev= 17.193 sig.= 1.500 A 87 ASP N - A 87 ASP C mod.= 124.53 id.= 109.24 dev=-15.286 sig.= 1.500 A 87 ASP O - A 88 ILE N mod.= 96.67 id.= 123.47 dev= 26.804 sig.= 1.500 A 88 ILE CA - A 89 THR N mod.= 143.42 id.= 115.92 dev=-27.504 sig.= 1.500 A 88 ILE HA - A 88 ILE CB mod.= 123.76 id.= 108.38 dev=-15.378 sig.= 1.500 A 88 ILE O - A 89 THR N mod.= 92.40 id.= 123.47 dev= 31.067 sig.= 1.500 A 90 ALA N - A 90 ALA CB mod.= 128.72 id.= 109.91 dev=-18.811 sig.= 1.500 A 90 ALA CB - A 90 ALA C mod.= 84.65 id.= 111.49 dev= 26.841 sig.= 1.500 A 91 SER CA - A 91 SER O mod.= 133.05 id.= 117.18 dev=-15.867 sig.= 1.500 A 91 SER CB - A 91 SER C mod.= 127.57 id.= 111.38 dev=-16.189 sig.= 1.500 A 91 SER O - A 92 VAL N mod.= 100.65 id.= 123.47 dev= 22.819 sig.= 1.500 A 93 ASN N - A 93 ASN C mod.= 124.28 id.= 109.24 dev=-15.036 sig.= 1.500 A 93 ASN HA - A 93 ASN CB mod.= 84.11 id.= 107.98 dev= 23.872 sig.= 1.500 A 93 ASN O - A 94 CYS N mod.= 106.45 id.= 123.47 dev= 17.019 sig.= 1.500 A 94 CYS N - A 94 CYS C mod.= 124.62 id.= 109.49 dev=-15.127 sig.= 1.500 A 95 ALA N - A 95 ALA CB mod.= 94.60 id.= 109.91 dev= 15.311 sig.= 1.500 A 95 ALA CA - A 95 ALA O mod.= 140.04 id.= 117.16 dev=-22.886 sig.= 1.570 A 95 ALA HA - A 95 ALA CB mod.= 124.82 id.= 108.88 dev=-15.942 sig.= 1.500 A 95 ALA O - A 96 LYS N mod.= 101.37 id.= 123.47 dev= 22.103 sig.= 1.500 A 96 LYS O - A 97 LYS N mod.= 144.46 id.= 123.47 dev=-20.995 sig.= 1.500 A 97 LYS CA - A 97 LYS CG mod.= 136.44 id.= 115.31 dev=-21.127 sig.= 1.560 A 97 LYS CA - A 98 ILE N mod.= 131.26 id.= 115.92 dev=-15.341 sig.= 1.500 A 97 LYS HA - A 97 LYS CB mod.= 93.14 id.= 108.97 dev= 15.825 sig.= 1.500 A 97 LYS CB - A 97 LYS CD mod.= 139.54 id.= 113.33 dev=-26.208 sig.= 2.000 A 97 LYS CG - A 97 LYS CE mod.= 141.11 id.= 113.07 dev=-28.033 sig.= 1.980 A 97 LYS HD3 - A 97 LYS CE mod.= 93.05 id.= 108.89 dev= 15.839 sig.= 1.500 A 97 LYS HD2 - A 97 LYS CE mod.= 93.07 id.= 108.89 dev= 15.817 sig.= 1.500 A 98 ILE N - A 98 ILE CB mod.= 127.37 id.= 110.82 dev=-16.547 sig.= 1.500 A 98 ILE CA - A 98 ILE CG1 mod.= 91.97 id.= 111.76 dev= 19.790 sig.= 1.500 A 98 ILE CA - A 99 VAL N mod.= 132.04 id.= 115.92 dev=-16.125 sig.= 1.500 A 98 ILE CB - A 98 ILE C mod.= 93.67 id.= 111.76 dev= 18.095 sig.= 1.500 A 98 ILE HB - A 98 ILE CG1 mod.= 136.59 id.= 107.40 dev=-29.184 sig.= 1.500 A 99 VAL N - A 99 VAL C mod.= 138.44 id.= 108.76 dev=-29.678 sig.= 1.500 A 99 VAL CA - A 99 VAL CG1 mod.= 93.56 id.= 111.77 dev= 18.214 sig.= 1.500 A 99 VAL CA - A 100 SER N mod.= 88.16 id.= 115.92 dev= 27.759 sig.= 1.500 A 99 VAL HA - A 99 VAL CB mod.= 72.82 id.= 108.63 dev= 35.806 sig.= 1.500 A 99 VAL HA - A 99 VAL C mod.= 93.31 id.= 108.54 dev= 15.232 sig.= 1.500 A 99 VAL CG1 - A 99 VAL CG2 mod.= 138.47 id.= 110.68 dev=-27.794 sig.= 1.500 A 99 VAL O - A 100 SER N mod.= 141.56 id.= 123.47 dev=-18.090 sig.= 1.500 A 100 SER HA - A 100 SER CB mod.= 88.54 id.= 108.52 dev= 19.982 sig.= 1.500 A 100 SER O - A 101 ASP N mod.= 107.51 id.= 123.47 dev= 15.964 sig.= 1.500 A 101 ASP CA - A 101 ASP O mod.= 99.94 id.= 117.12 dev= 17.184 sig.= 1.500 A 101 ASP HA - A 101 ASP CB mod.= 86.05 id.= 108.67 dev= 22.617 sig.= 1.690 A 101 ASP O - A 102 GLY N mod.= 144.15 id.= 123.47 dev=-20.681 sig.= 1.500 A 103 ASN N - A 103 ASN CB mod.= 95.63 id.= 111.77 dev= 16.136 sig.= 1.500 A 103 ASN N - A 103 ASN C mod.= 135.68 id.= 109.24 dev=-26.437 sig.= 1.500 A 103 ASN CA - A 103 ASN O mod.= 139.37 id.= 117.12 dev=-22.246 sig.= 1.500 A 103 ASN CB - A 103 ASN ND2 mod.= 135.65 id.= 116.82 dev=-18.833 sig.= 1.500 A 103 ASN OD1 - A 103 ASN ND2 mod.= 105.88 id.= 122.57 dev= 16.687 sig.= 1.500 A 104 GLY N - A 104 GLY C mod.= 128.96 id.= 111.72 dev=-17.235 sig.= 1.500 A 104 GLY CA - A 104 GLY O mod.= 134.42 id.= 117.07 dev=-17.348 sig.= 1.500 A 105 MET CB - A 105 MET C mod.= 124.90 id.= 109.34 dev=-15.553 sig.= 1.500 A 106 ASN CA - A 107 ALA N mod.= 139.92 id.= 115.92 dev=-24.005 sig.= 1.500 A 106 ASN CB - A 106 ASN OD1 mod.= 99.55 id.= 120.61 dev= 21.058 sig.= 1.500 A 106 ASN C - A 107 ALA CA mod.= 139.78 id.= 122.10 dev=-17.681 sig.= 1.760 A 106 ASN O - A 107 ALA N mod.= 106.50 id.= 123.47 dev= 16.964 sig.= 1.500 A 107 ALA N - A 107 ALA C mod.= 91.58 id.= 109.63 dev= 18.048 sig.= 1.500 A 107 ALA C - A 108 TRP H mod.= 155.41 id.= 119.18 dev=-36.238 sig.= 1.830 A 107 ALA C - A 108 TRP CA mod.= 85.38 id.= 122.10 dev= 36.712 sig.= 1.760 A 107 ALA O - A 108 TRP N mod.= 140.14 id.= 123.47 dev=-16.675 sig.= 1.500 A 108 TRP N - A 108 TRP CB mod.= 84.08 id.= 110.56 dev= 26.486 sig.= 1.500 A 108 TRP CA - A 108 TRP CG mod.= 93.65 id.= 113.84 dev= 20.194 sig.= 1.640 A 108 TRP CA - A 108 TRP O mod.= 134.51 id.= 117.13 dev=-17.376 sig.= 1.500 A 108 TRP HA - A 108 TRP CB mod.= 147.53 id.= 108.13 dev=-39.404 sig.= 1.500 A 108 TRP CB - A 108 TRP C mod.= 93.01 id.= 111.64 dev= 18.638 sig.= 1.500 A 108 TRP CB - A 108 TRP CD2 mod.= 101.52 id.= 126.82 dev= 25.298 sig.= 1.500 A 108 TRP CD1 - A 108 TRP CD2 mod.= 123.27 id.= 106.11 dev=-17.156 sig.= 1.500 A 109 VAL N - A 109 VAL C mod.= 130.18 id.= 108.76 dev=-21.417 sig.= 1.500 A 109 VAL CA - A 110 ALA N mod.= 97.31 id.= 115.92 dev= 18.611 sig.= 1.500 A 109 VAL O - A 110 ALA N mod.= 145.11 id.= 123.47 dev=-21.643 sig.= 1.500 A 111 TRP N - A 111 TRP CB mod.= 93.63 id.= 110.56 dev= 16.930 sig.= 1.500 A 111 TRP CA - A 111 TRP O mod.= 96.20 id.= 117.13 dev= 20.930 sig.= 1.500 A 111 TRP HA - A 111 TRP CB mod.= 133.90 id.= 108.13 dev=-25.769 sig.= 1.500 A 111 TRP CD1 - A 111 TRP CD2 mod.= 131.04 id.= 106.11 dev=-24.925 sig.= 1.500 A 111 TRP NE1 - A 111 TRP CZ2 mod.= 101.22 id.= 130.29 dev= 29.079 sig.= 1.500 A 111 TRP CE2 - A 111 TRP CH2 mod.= 94.82 id.= 117.39 dev= 22.567 sig.= 1.500 A 111 TRP CE2 - A 111 TRP HZ2 mod.= 143.73 id.= 121.14 dev=-22.597 sig.= 1.500 A 111 TRP CD2 - A 111 TRP CZ2 mod.= 140.69 id.= 122.25 dev=-18.435 sig.= 1.500 A 111 TRP O - A 112 ARG N mod.= 141.32 id.= 123.47 dev=-17.849 sig.= 1.500 A 112 ARG N - A 112 ARG C mod.= 129.18 id.= 109.24 dev=-19.939 sig.= 1.500 A 112 ARG CA - A 112 ARG O mod.= 136.52 id.= 117.12 dev=-19.400 sig.= 1.500 A 112 ARG CA - A 113 ASN N mod.= 88.92 id.= 115.92 dev= 27.000 sig.= 1.500 A 112 ARG C - A 113 ASN H mod.= 149.13 id.= 119.18 dev=-29.957 sig.= 1.830 A 112 ARG C - A 113 ASN CA mod.= 91.69 id.= 122.10 dev= 30.409 sig.= 1.760 A 113 ASN CA - A 113 ASN CG mod.= 95.27 id.= 112.98 dev= 17.707 sig.= 1.500 A 113 ASN HA - A 113 ASN CB mod.= 137.49 id.= 107.98 dev=-29.508 sig.= 1.500 A 113 ASN CB - A 113 ASN C mod.= 80.77 id.= 111.54 dev= 30.765 sig.= 2.600 A 114 ARG N - A 114 ARG C mod.= 129.21 id.= 109.24 dev=-19.974 sig.= 1.500 A 114 ARG CA - A 114 ARG CG mod.= 96.69 id.= 114.12 dev= 17.424 sig.= 1.500 A 114 ARG NE - A 114 ARG NH1 mod.= 137.13 id.= 120.05 dev=-17.073 sig.= 1.500 A 114 ARG NH1 - A 114 ARG NH2 mod.= 99.33 id.= 119.90 dev= 20.566 sig.= 1.500 A 115 CYS N - A 115 CYS C mod.= 133.71 id.= 109.49 dev=-24.212 sig.= 1.500 A 115 CYS CA - A 116 LYS N mod.= 92.16 id.= 115.92 dev= 23.761 sig.= 1.500 A 115 CYS C - A 116 LYS H mod.= 142.35 id.= 119.18 dev=-23.172 sig.= 1.830 A 115 CYS C - A 116 LYS CA mod.= 98.48 id.= 122.10 dev= 23.616 sig.= 1.760 A 116 LYS N - A 116 LYS C mod.= 135.45 id.= 109.24 dev=-26.210 sig.= 1.500 A 116 LYS CA - A 117 GLY N mod.= 134.41 id.= 115.92 dev=-18.491 sig.= 1.500 A 116 LYS CG - A 116 LYS CE mod.= 92.56 id.= 113.07 dev= 20.510 sig.= 1.980 A 117 GLY N - A 117 GLY C mod.= 128.01 id.= 111.72 dev=-16.288 sig.= 1.500 A 118 THR HA - A 118 THR CB mod.= 88.97 id.= 108.62 dev= 19.646 sig.= 1.500 A 118 THR C - A 119 ASP CA mod.= 103.89 id.= 122.10 dev= 18.209 sig.= 1.760 A 118 THR O - A 119 ASP N mod.= 140.34 id.= 123.47 dev=-16.868 sig.= 1.500 A 119 ASP CA - A 119 ASP O mod.= 134.65 id.= 117.12 dev=-17.528 sig.= 1.500 A 119 ASP CB - A 119 ASP OD2 mod.= 137.41 id.= 117.99 dev=-19.427 sig.= 1.500 A 119 ASP OD1 - A 119 ASP OD2 mod.= 101.11 id.= 124.03 dev= 22.916 sig.= 1.500 A 119 ASP C - A 120 VAL H mod.= 95.91 id.= 119.18 dev= 23.265 sig.= 1.830 A 119 ASP C - A 120 VAL CA mod.= 144.91 id.= 122.10 dev=-22.814 sig.= 1.760 A 119 ASP O - A 120 VAL N mod.= 100.55 id.= 123.47 dev= 22.918 sig.= 1.500 A 120 VAL CA - A 120 VAL CG2 mod.= 92.46 id.= 111.77 dev= 19.309 sig.= 1.500 A 120 VAL HA - A 120 VAL CB mod.= 75.23 id.= 108.63 dev= 33.404 sig.= 1.500 A 120 VAL CB - A 120 VAL C mod.= 129.44 id.= 111.39 dev=-18.048 sig.= 1.500 A 120 VAL HB - A 120 VAL CG1 mod.= 77.76 id.= 107.60 dev= 29.848 sig.= 1.500 A 120 VAL CG1 - A 120 VAL CG2 mod.= 134.87 id.= 110.68 dev=-24.189 sig.= 1.500 A 121 GLN N - A 121 GLN CB mod.= 91.13 id.= 110.37 dev= 19.248 sig.= 1.620 A 121 GLN HA - A 121 GLN CB mod.= 142.99 id.= 108.97 dev=-34.020 sig.= 1.500 A 121 GLN CG - A 121 GLN OE1 mod.= 99.52 id.= 121.40 dev= 21.886 sig.= 1.500 A 121 GLN CG - A 121 GLN NE2 mod.= 148.49 id.= 116.13 dev=-32.363 sig.= 1.500 A 121 GLN C - A 122 ALA CA mod.= 104.41 id.= 122.10 dev= 17.686 sig.= 1.760 A 122 ALA HA - A 122 ALA CB mod.= 132.41 id.= 108.88 dev=-23.533 sig.= 1.500 A 122 ALA CB - A 122 ALA C mod.= 88.46 id.= 111.49 dev= 23.025 sig.= 1.500 A 123 TRP N - A 123 TRP C mod.= 128.23 id.= 109.67 dev=-18.560 sig.= 1.500 A 123 TRP HA - A 123 TRP CB mod.= 125.92 id.= 108.13 dev=-17.791 sig.= 1.500 A 123 TRP CB - A 123 TRP C mod.= 93.20 id.= 111.64 dev= 18.440 sig.= 1.500 A 123 TRP NE1 - A 123 TRP CZ2 mod.= 152.97 id.= 130.29 dev=-22.672 sig.= 1.500 A 123 TRP CE2 - A 123 TRP CH2 mod.= 137.83 id.= 117.39 dev=-20.444 sig.= 1.500 A 123 TRP CE2 - A 123 TRP HZ2 mod.= 100.69 id.= 121.14 dev= 20.448 sig.= 1.500 A 123 TRP CD2 - A 123 TRP CZ2 mod.= 101.67 id.= 122.25 dev= 20.581 sig.= 1.500 A 124 ILE CA - A 124 ILE CG1 mod.= 131.35 id.= 111.76 dev=-19.587 sig.= 1.500 A 124 ILE CA - A 124 ILE O mod.= 87.16 id.= 117.13 dev= 29.977 sig.= 1.500 A 124 ILE HA - A 124 ILE CB mod.= 127.35 id.= 108.38 dev=-18.971 sig.= 1.500 A 124 ILE O - A 125 ARG N mod.= 145.70 id.= 123.47 dev=-22.236 sig.= 1.500 A 125 ARG CA - A 125 ARG O mod.= 100.14 id.= 117.12 dev= 16.981 sig.= 1.500 A 125 ARG HA - A 125 ARG CB mod.= 89.29 id.= 108.97 dev= 19.672 sig.= 1.500 A 125 ARG NE - A 125 ARG NH2 mod.= 94.54 id.= 120.05 dev= 25.514 sig.= 1.500 A 125 ARG NH1 - A 125 ARG NH2 mod.= 136.66 id.= 119.90 dev=-16.768 sig.= 1.500 A 125 ARG C - A 126 GLY CA mod.= 103.83 id.= 122.10 dev= 18.265 sig.= 1.760 A 126 GLY N - A 126 GLY C mod.= 95.73 id.= 111.72 dev= 15.989 sig.= 1.500 A 126 GLY O - A 127 CYS N mod.= 107.51 id.= 123.47 dev= 15.955 sig.= 1.500 A 127 CYS CA - A 127 CYS O mod.= 140.48 id.= 117.13 dev=-23.343 sig.= 1.500 A 127 CYS O - A 128 ARG N mod.= 99.40 id.= 123.47 dev= 24.067 sig.= 1.500 A 128 ARG N - A 128 ARG C mod.= 91.40 id.= 109.24 dev= 17.840 sig.= 1.500 A 128 ARG CA - A 128 ARG CG mod.= 95.93 id.= 114.12 dev= 18.183 sig.= 1.500 A 128 ARG CA - A 128 ARG O mod.= 94.98 id.= 117.12 dev= 22.141 sig.= 1.500 A 128 ARG NE - A 128 ARG NH1 mod.= 104.88 id.= 120.05 dev= 15.171 sig.= 1.500 A 128 ARG NE - A 128 ARG NH2 mod.= 102.97 id.= 120.05 dev= 17.077 sig.= 1.500 A 128 ARG NH1 - A 128 ARG NH2 mod.= 151.94 id.= 119.90 dev=-32.046 sig.= 1.500 A 129 LEU HA - A 129 LEU CB mod.= 132.50 id.= 109.55 dev=-22.947 sig.= 1.500 A 129 LEU CB - A 129 LEU CD1 mod.= 126.26 id.= 110.88 dev=-15.381 sig.= 1.500 A 284 DO3 N1 - A 284 DO3 C2 mod.= 90.25 id.= 113.22 dev= 22.967 sig.= 1.920 A 284 DO3 N2 - A 284 DO3 C1 mod.= 133.40 id.= 113.22 dev=-20.180 sig.= 1.920 A 284 DO3 N2 - A 284 DO3 C4 mod.= 136.14 id.= 113.22 dev=-22.916 sig.= 1.920 A 284 DO3 O5 - A 284 DO3 O6 mod.= 102.19 id.= 125.71 dev= 23.521 sig.= 1.500 A 284 DO3 C4 - A 284 DO3 C14 mod.= 91.31 id.= 112.66 dev= 21.343 sig.= 1.500 A 284 DO3 C12 - A 284 DO3 O4 mod.= 96.52 id.= 117.15 dev= 20.623 sig.= 1.780 A 285 DO3 O1 - A 285 DO3 C10 mod.= 95.49 id.= 117.15 dev= 21.652 sig.= 1.780 A 285 DO3 O1 - A 285 DO3 O2 mod.= 144.49 id.= 125.71 dev=-18.786 sig.= 1.500 A 285 DO3 O5 - A 285 DO3 C14 mod.= 137.62 id.= 117.15 dev=-20.470 sig.= 1.780 A 285 DO3 O5 - A 285 DO3 O6 mod.= 102.74 id.= 125.71 dev= 22.971 sig.= 1.500 A 285 DO3 C8 - A 285 DO3 C10 mod.= 128.17 id.= 112.66 dev=-15.509 sig.= 1.500 A 285 DO3 C16 - A 285 DO3 HA mod.= 90.84 id.= 108.55 dev= 17.709 sig.= 1.500 **** Chiral volume outliers **** Chiral volume deviations from the ideal >10.000Sigma will be monitored A 9 ALA CA mod.= 4.64 id.= 2.55 dev= -2.087 sig.= 0.200 A 39 ASN CA mod.= 5.31 id.= 2.54 dev= -2.766 sig.= 0.200 A 80 CYS CA mod.= 0.03 id.= -2.62 dev= -2.655 sig.= 0.200 A 108 TRP CA mod.= 5.15 id.= 2.57 dev= -2.579 sig.= 0.200 A 111 TRP CA mod.= 5.56 id.= 2.57 dev= -2.991 sig.= 0.200 **** Large deviation of atoms from planarity **** Deviations from the planarity >10.000Sigma will be monitored Atom: A 3 PHE HD1 deviation= -0.26 sigma.= 0.02 Atom: A 14 ARG CZ deviation= 0.42 sigma.= 0.02 Atom: A 14 ARG HH11 deviation= -0.55 sigma.= 0.02 Atom: A 14 ARG HH21 deviation= -0.36 sigma.= 0.02 Atom: A 20 TYR HE2 deviation= -0.28 sigma.= 0.02 Atom: A 20 TYR OH deviation= 0.22 sigma.= 0.02 Atom: A 23 TYR CB deviation= 0.38 sigma.= 0.02 Atom: A 23 TYR CZ deviation= 0.33 sigma.= 0.02 Atom: A 23 TYR HD1 deviation= -0.26 sigma.= 0.02 Atom: A 23 TYR HD2 deviation= -0.31 sigma.= 0.02 Atom: A 23 TYR HE1 deviation= -0.20 sigma.= 0.02 Atom: A 28 TRP CD2 deviation= 0.29 sigma.= 0.02 Atom: A 28 TRP HH2 deviation= -0.50 sigma.= 0.02 Atom: A 28 TRP HE3 deviation= -0.43 sigma.= 0.02 Atom: A 28 TRP HZ3 deviation= 0.43 sigma.= 0.02 Atom: A 28 TRP HZ2 deviation= 0.33 sigma.= 0.02 Atom: A 34 PHE CB deviation= -0.29 sigma.= 0.02 Atom: A 34 PHE CG deviation= -0.27 sigma.= 0.02 Atom: A 34 PHE HD2 deviation= 0.52 sigma.= 0.02 Atom: A 34 PHE HE1 deviation= 0.27 sigma.= 0.02 Atom: A 38 PHE HD1 deviation= -0.24 sigma.= 0.02 Atom: A 38 PHE HD2 deviation= 0.40 sigma.= 0.02 Atom: A 38 PHE HE1 deviation= 0.30 sigma.= 0.02 Atom: A 38 PHE HE2 deviation= -0.53 sigma.= 0.02 Atom: A 40 THR C deviation= -0.22 sigma.= 0.02 Atom: A 41 GLN CD deviation= -0.32 sigma.= 0.02 Atom: A 43 THR C deviation= 0.21 sigma.= 0.02 Atom: A 48 ASP CG deviation= 0.23 sigma.= 0.02 Atom: A 53 TYR HD1 deviation= 0.32 sigma.= 0.02 Atom: A 53 TYR HD2 deviation= -0.27 sigma.= 0.02 Atom: A 53 TYR HE2 deviation= 0.49 sigma.= 0.02 Atom: A 53 TYR OH deviation= -0.23 sigma.= 0.02 Atom: A 56 LEU C deviation= 0.26 sigma.= 0.02 Atom: A 62 TRP CB deviation= -0.25 sigma.= 0.02 Atom: A 62 TRP CG deviation= -0.21 sigma.= 0.02 Atom: A 62 TRP HD1 deviation= 0.42 sigma.= 0.02 Atom: A 62 TRP HE1 deviation= -0.26 sigma.= 0.02 Atom: A 62 TRP HH2 deviation= -0.21 sigma.= 0.02 Atom: A 62 TRP HE3 deviation= 0.40 sigma.= 0.02 Atom: A 62 TRP HZ2 deviation= 0.32 sigma.= 0.02 Atom: A 63 TRP HD1 deviation= -0.20 sigma.= 0.02 Atom: A 63 TRP HE1 deviation= 0.25 sigma.= 0.02 Atom: A 63 TRP HH2 deviation= -0.36 sigma.= 0.02 Atom: A 63 TRP HZ2 deviation= 0.24 sigma.= 0.02 Atom: A 68 ARG CD deviation= 0.37 sigma.= 0.02 Atom: A 68 ARG HE deviation= -0.23 sigma.= 0.02 Atom: A 68 ARG HH11 deviation= -0.33 sigma.= 0.02 Atom: A 68 ARG C deviation= 0.26 sigma.= 0.02 Atom: A 73 ARG HH21 deviation= 0.36 sigma.= 0.02 Atom: A 73 ARG HH22 deviation= -0.25 sigma.= 0.02 Atom: A 76 CYS C deviation= 0.31 sigma.= 0.02 Atom: A 79 PRO N deviation= 0.21 sigma.= 0.02 Atom: A 87 ASP C deviation= -0.21 sigma.= 0.02 Atom: A 89 THR C deviation= -0.27 sigma.= 0.02 Atom: A 107 ALA C deviation= 0.21 sigma.= 0.02 Atom: A 108 TRP CG deviation= -0.25 sigma.= 0.02 Atom: A 108 TRP CZ3 deviation= 0.25 sigma.= 0.02 Atom: A 108 TRP HD1 deviation= 0.33 sigma.= 0.02 Atom: A 108 TRP HH2 deviation= -0.26 sigma.= 0.02 Atom: A 108 TRP HE3 deviation= -0.54 sigma.= 0.02 Atom: A 108 TRP HZ3 deviation= 0.58 sigma.= 0.02 Atom: A 111 TRP HE3 deviation= 0.47 sigma.= 0.02 Atom: A 111 TRP HZ3 deviation= -0.23 sigma.= 0.02 Atom: A 112 ARG CD deviation= 0.25 sigma.= 0.02 Atom: A 112 ARG HH11 deviation= -0.34 sigma.= 0.02 Atom: A 113 ASN C deviation= -0.20 sigma.= 0.02 Atom: A 114 ARG CD deviation= 0.41 sigma.= 0.02 Atom: A 114 ARG CZ deviation= 0.29 sigma.= 0.02 Atom: A 114 ARG HE deviation= -0.37 sigma.= 0.02 Atom: A 114 ARG HH11 deviation= -0.58 sigma.= 0.02 Atom: A 114 ARG HH12 deviation= 0.26 sigma.= 0.02 Atom: A 114 ARG HH21 deviation= -0.24 sigma.= 0.02 Atom: A 123 TRP CB deviation= 0.27 sigma.= 0.02 Atom: A 123 TRP HD1 deviation= -0.47 sigma.= 0.02 Atom: A 123 TRP HH2 deviation= -0.46 sigma.= 0.02 Atom: A 123 TRP HZ2 deviation= 0.79 sigma.= 0.02 Atom: A 125 ARG CD deviation= 0.27 sigma.= 0.02 Atom: A 125 ARG HE deviation= -0.29 sigma.= 0.02 Atom: A 125 ARG C deviation= -0.25 sigma.= 0.02 Atom: A 128 ARG C deviation= -0.24 sigma.= 0.02 Atom: A 284 DO3 C11 deviation= -0.22 sigma.= 0.02 Limits of asymmetric unit : 1.00 1.00 0.13 Grid spacing to be used : 160 160 80 Maximuum H,K,L : 45 45 23 Minimum acceptable grid spacing: 105 105 53 Limits of asymmetric unit : 1.00 1.00 0.13 Grid spacing to be used : 160 160 80 Maximuum H,K,L : 45 45 23 Minimum acceptable grid spacing: 105 105 53 Weight matrix 0.11799865 Actual weight 6.7997684 is applied to the X-ray term Norm of X_ray positional gradient 168. Norm of Geom. positional gradient 0.114E+04 Norm of X_ray B-factor gradient 184. Norm of Geom. B-factor gradient 0.00 Product of X_ray and Geom posit. gradients 0.222E+09 Cosine of angle between them 0.177 Product of X_ray and Geom B-fact gradients 0.00 Cosine of angle between them 0.000 Residuals: XRAY= 0.4345E+06 GEOM= 0.2573E+06 TOTAL= 0.6918E+06 function value 691810.25 ------------------------------------------------------------------------------- Restraint type N restraints Rms Delta Av(Sigma) Bond distances: refined atoms 1081 0.203 0.013 Bond distances: others 960 0.036 0.018 Bond angles : refined atoms 1461 12.807 1.652 Bond angles : others 2223 7.099 1.582 Torsion angles, period 1. refined 128 13.823 5.000 Torsion angles, period 2. refined 61 34.327 20.656 Torsion angles, period 3. refined 166 18.919 15.000 Torsion angles, period 4. refined 11 17.173 15.000 Chiral centres: refined atoms 136 1.015 0.200 Planar groups: refined atoms 1211 0.071 0.020 Planar groups: others 246 0.178 0.020 VDW repulsions: refined_atoms 344 0.271 0.200 VDW repulsions.others 1148 0.325 0.200 VDW; torsion: refined_atoms 494 0.268 0.200 VDW; torsion.others 731 0.258 0.200 HBOND: refined_atoms 124 0.250 0.200 HBOND.others 4 0.135 0.200 Metal-ion: refined_atoms 5 0.251 0.200 VDW repulsions: symmetry: refined_atoms 19 0.180 0.200 VDW repulsions: symmetry: others 49 0.295 0.200 HBOND: symmetry: refined_atoms 19 0.210 0.200 M. chain bond B values: refined atoms 514 0.000 1.500 M. chain bond B values: others 514 0.000 1.500 M. chain angle B values: refined atoms 642 0.000 2.250 M. chain angle B values: others 643 0.000 2.250 S. chain bond B values: refined atoms 566 0.000 1.500 S. chain bond B values: others 567 0.000 1.500 S. chain angle B values: refined atoms 819 0.000 2.250 S. chain angle B values: others 820 0.000 2.250 Long range B values: refined atoms 1402 0.000 18.029 Long range B values: others 1376 0.000 17.954 ------------------------------------------------------------------------------- ----------------------------------------------------------------------------- Overall scale should be multiplied by 1.0000 Overall : scale = 0.9456, B = 1.5044 Partial structure 1: scale = 0.2159, B = 73.5943 Overall anisotropic scale factors B11 = -0.01 B22 = -0.01 B33 = 0.01 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.