USER MOD reduce.3.24.130724 H: found=0, std=0, add=293, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 292 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 THR N :NH3+ 138:sc= 0.272 (180deg=0.0103) USER MOD Single : A 1 THR OG1 : rot -146:sc= -0.722 USER MOD Single : A 4 ASN : amide:sc= -0.274 X(o=-0.27,f=-0.34) USER MOD Single : A 6 LYS NZ :NH3+ 155:sc= -0.201 (180deg=-1.19) USER MOD Single : A 8 THR OG1 : rot -33:sc= 0.116 USER MOD Single : A 9 SER OG : rot 180:sc= -1.13 USER MOD Single : A 11 LYS NZ :NH3+ -158:sc= -0.0126 (180deg=-0.168) USER MOD Single : A 12 GLN : amide:sc= 0 K(o=0,f=-0.81) USER MOD Single : A 18 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.061) USER MOD Single : A 20 GLN : amide:sc= -0.378 K(o=-0.38,f=-3.8!) USER MOD Single : A 23 GLN :FLIP amide:sc= -1.49 F(o=-2.1,f=-1.5) USER MOD Single : A 24 SER OG : rot 180:sc= 0.04 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= -0.0682 X(o=-0.068,f=-0.068) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 HIS : no HD1:sc= -0.435 X(o=-0.44,f=-0.31) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 3.567 3.967 0.122 1.00 0.00 N ATOM 2 CA THR A 1 2.526 4.494 1.050 1.00 0.00 C ATOM 3 C THR A 1 1.755 3.324 1.666 1.00 0.00 C ATOM 4 O THR A 1 1.442 2.357 1.000 1.00 0.00 O ATOM 5 CB THR A 1 1.559 5.391 0.277 1.00 0.00 C ATOM 6 OG1 THR A 1 2.285 6.154 -0.677 1.00 0.00 O ATOM 7 CG2 THR A 1 0.844 6.331 1.248 1.00 0.00 C ATOM 0 H1 THR A 1 3.590 4.548 -0.740 1.00 0.00 H new ATOM 0 H2 THR A 1 4.496 4.002 0.587 1.00 0.00 H new ATOM 0 H3 THR A 1 3.342 2.983 -0.129 1.00 0.00 H new ATOM 0 HA THR A 1 3.003 5.073 1.841 1.00 0.00 H new ATOM 0 HB THR A 1 0.821 4.774 -0.236 1.00 0.00 H new ATOM 0 HG1 THR A 1 1.867 7.035 -0.778 1.00 0.00 H new ATOM 0 HG21 THR A 1 0.155 6.970 0.695 1.00 0.00 H new ATOM 0 HG22 THR A 1 0.288 5.744 1.979 1.00 0.00 H new ATOM 0 HG23 THR A 1 1.579 6.950 1.763 1.00 0.00 H new ATOM 17 N ILE A 2 1.446 3.405 2.931 1.00 0.00 N ATOM 18 CA ILE A 2 0.695 2.298 3.588 1.00 0.00 C ATOM 19 C ILE A 2 -0.004 2.841 4.834 1.00 0.00 C ATOM 20 O ILE A 2 0.486 3.738 5.490 1.00 0.00 O ATOM 21 CB ILE A 2 1.658 1.180 3.998 1.00 0.00 C ATOM 22 CG1 ILE A 2 2.884 1.184 3.080 1.00 0.00 C ATOM 23 CG2 ILE A 2 0.948 -0.169 3.887 1.00 0.00 C ATOM 24 CD1 ILE A 2 3.946 0.236 3.639 1.00 0.00 C ATOM 0 H ILE A 2 1.681 4.190 3.538 1.00 0.00 H new ATOM 0 HA ILE A 2 -0.040 1.898 2.889 1.00 0.00 H new ATOM 0 HB ILE A 2 1.979 1.344 5.027 1.00 0.00 H new ATOM 0 HG12 ILE A 2 2.599 0.875 2.074 1.00 0.00 H new ATOM 0 HG13 ILE A 2 3.288 2.193 3.001 1.00 0.00 H new ATOM 0 HG21 ILE A 2 1.633 -0.966 4.179 1.00 0.00 H new ATOM 0 HG22 ILE A 2 0.079 -0.178 4.545 1.00 0.00 H new ATOM 0 HG23 ILE A 2 0.625 -0.327 2.858 1.00 0.00 H new ATOM 0 HD11 ILE A 2 4.818 0.240 2.985 1.00 0.00 H new ATOM 0 HD12 ILE A 2 4.239 0.565 4.636 1.00 0.00 H new ATOM 0 HD13 ILE A 2 3.539 -0.774 3.695 1.00 0.00 H new ATOM 36 N ILE A 3 -1.146 2.306 5.167 1.00 0.00 N ATOM 37 CA ILE A 3 -1.868 2.793 6.364 1.00 0.00 C ATOM 38 C ILE A 3 -1.866 1.704 7.441 1.00 0.00 C ATOM 39 O ILE A 3 -1.848 0.526 7.145 1.00 0.00 O ATOM 40 CB ILE A 3 -3.306 3.148 5.985 1.00 0.00 C ATOM 41 CG1 ILE A 3 -3.783 2.236 4.854 1.00 0.00 C ATOM 42 CG2 ILE A 3 -3.361 4.604 5.519 1.00 0.00 C ATOM 43 CD1 ILE A 3 -5.227 2.588 4.491 1.00 0.00 C ATOM 0 H ILE A 3 -1.607 1.552 4.658 1.00 0.00 H new ATOM 0 HA ILE A 3 -1.371 3.682 6.753 1.00 0.00 H new ATOM 0 HB ILE A 3 -3.952 3.014 6.853 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -3.139 2.352 3.982 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -3.718 1.192 5.162 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -4.385 4.861 5.248 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -3.024 5.257 6.324 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -2.713 4.733 4.652 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -5.568 1.939 3.685 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -5.866 2.450 5.363 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -5.277 3.627 4.166 1.00 0.00 H new ATOM 55 N ASN A 4 -1.877 2.087 8.690 1.00 0.00 N ATOM 56 CA ASN A 4 -1.866 1.070 9.780 1.00 0.00 C ATOM 57 C ASN A 4 -3.209 1.079 10.516 1.00 0.00 C ATOM 58 O ASN A 4 -3.304 0.663 11.654 1.00 0.00 O ATOM 59 CB ASN A 4 -0.745 1.395 10.768 1.00 0.00 C ATOM 60 CG ASN A 4 -0.582 2.913 10.875 1.00 0.00 C ATOM 61 OD1 ASN A 4 0.210 3.502 10.166 1.00 0.00 O ATOM 62 ND2 ASN A 4 -1.304 3.576 11.737 1.00 0.00 N ATOM 0 H ASN A 4 -1.893 3.058 9.002 1.00 0.00 H new ATOM 0 HA ASN A 4 -1.700 0.084 9.347 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -0.975 0.974 11.747 1.00 0.00 H new ATOM 0 HB3 ASN A 4 0.189 0.941 10.437 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -1.203 4.588 11.815 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -1.969 3.082 12.332 1.00 0.00 H new ATOM 69 N VAL A 5 -4.248 1.543 9.879 1.00 0.00 N ATOM 70 CA VAL A 5 -5.580 1.569 10.551 1.00 0.00 C ATOM 71 C VAL A 5 -6.145 0.148 10.599 1.00 0.00 C ATOM 72 O VAL A 5 -5.760 -0.705 9.826 1.00 0.00 O ATOM 73 CB VAL A 5 -6.532 2.470 9.760 1.00 0.00 C ATOM 74 CG1 VAL A 5 -7.954 2.312 10.299 1.00 0.00 C ATOM 75 CG2 VAL A 5 -6.093 3.929 9.906 1.00 0.00 C ATOM 0 H VAL A 5 -4.234 1.904 8.925 1.00 0.00 H new ATOM 0 HA VAL A 5 -5.473 1.956 11.564 1.00 0.00 H new ATOM 0 HB VAL A 5 -6.509 2.185 8.708 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -8.630 2.954 9.735 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -8.269 1.274 10.196 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -7.978 2.596 11.351 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -6.771 4.571 9.343 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -6.115 4.212 10.958 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -5.080 4.044 9.521 1.00 0.00 H new ATOM 85 N LYS A 6 -7.056 -0.116 11.497 1.00 0.00 N ATOM 86 CA LYS A 6 -7.639 -1.484 11.583 1.00 0.00 C ATOM 87 C LYS A 6 -8.781 -1.605 10.573 1.00 0.00 C ATOM 88 O LYS A 6 -9.324 -0.617 10.118 1.00 0.00 O ATOM 89 CB LYS A 6 -8.162 -1.720 12.996 1.00 0.00 C ATOM 90 CG LYS A 6 -8.822 -3.096 13.078 1.00 0.00 C ATOM 91 CD LYS A 6 -8.971 -3.493 14.545 1.00 0.00 C ATOM 92 CE LYS A 6 -9.507 -4.923 14.636 1.00 0.00 C ATOM 93 NZ LYS A 6 -8.620 -5.835 13.857 1.00 0.00 N ATOM 0 H LYS A 6 -7.420 0.556 12.173 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.878 -2.230 11.356 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -7.343 -1.655 13.713 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -8.881 -0.945 13.262 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -9.798 -3.074 12.594 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -8.220 -3.834 12.548 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -8.008 -3.421 15.051 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -9.649 -2.806 15.051 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -9.550 -5.241 15.678 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -10.524 -4.967 14.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -8.699 -6.801 14.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -8.907 -5.828 12.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -7.635 -5.512 13.936 1.00 0.00 H new ATOM 107 N CYS A 7 -9.132 -2.802 10.189 1.00 0.00 N ATOM 108 CA CYS A 7 -10.215 -2.964 9.176 1.00 0.00 C ATOM 109 C CYS A 7 -10.876 -4.330 9.276 1.00 0.00 C ATOM 110 O CYS A 7 -10.307 -5.289 9.759 1.00 0.00 O ATOM 111 CB CYS A 7 -9.599 -2.868 7.788 1.00 0.00 C ATOM 112 SG CYS A 7 -8.068 -3.834 7.787 1.00 0.00 S ATOM 0 H CYS A 7 -8.719 -3.670 10.530 1.00 0.00 H new ATOM 0 HA CYS A 7 -10.959 -2.188 9.355 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -10.291 -3.250 7.037 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -9.394 -1.828 7.533 1.00 0.00 H new ATOM 117 N THR A 8 -12.056 -4.427 8.744 1.00 0.00 N ATOM 118 CA THR A 8 -12.768 -5.724 8.706 1.00 0.00 C ATOM 119 C THR A 8 -12.923 -6.113 7.231 1.00 0.00 C ATOM 120 O THR A 8 -13.305 -7.216 6.897 1.00 0.00 O ATOM 121 CB THR A 8 -14.147 -5.586 9.358 1.00 0.00 C ATOM 122 OG1 THR A 8 -14.789 -6.853 9.376 1.00 0.00 O ATOM 123 CG2 THR A 8 -14.993 -4.593 8.560 1.00 0.00 C ATOM 0 H THR A 8 -12.565 -3.648 8.327 1.00 0.00 H new ATOM 0 HA THR A 8 -12.212 -6.486 9.252 1.00 0.00 H new ATOM 0 HB THR A 8 -14.033 -5.223 10.379 1.00 0.00 H new ATOM 0 HG1 THR A 8 -14.530 -7.362 8.580 1.00 0.00 H new ATOM 0 HG21 THR A 8 -15.974 -4.495 9.025 1.00 0.00 H new ATOM 0 HG22 THR A 8 -14.499 -3.621 8.548 1.00 0.00 H new ATOM 0 HG23 THR A 8 -15.110 -4.953 7.538 1.00 0.00 H new ATOM 131 N SER A 9 -12.611 -5.194 6.347 1.00 0.00 N ATOM 132 CA SER A 9 -12.713 -5.464 4.886 1.00 0.00 C ATOM 133 C SER A 9 -12.006 -4.329 4.140 1.00 0.00 C ATOM 134 O SER A 9 -12.153 -3.178 4.502 1.00 0.00 O ATOM 135 CB SER A 9 -14.184 -5.509 4.469 1.00 0.00 C ATOM 136 OG SER A 9 -14.740 -4.204 4.571 1.00 0.00 O ATOM 0 H SER A 9 -12.286 -4.257 6.585 1.00 0.00 H new ATOM 0 HA SER A 9 -12.250 -6.422 4.649 1.00 0.00 H new ATOM 0 HB2 SER A 9 -14.273 -5.876 3.447 1.00 0.00 H new ATOM 0 HB3 SER A 9 -14.734 -6.202 5.106 1.00 0.00 H new ATOM 0 HG SER A 9 -15.682 -4.228 4.303 1.00 0.00 H new ATOM 142 N PRO A 10 -11.265 -4.674 3.122 1.00 0.00 N ATOM 143 CA PRO A 10 -10.540 -3.673 2.324 1.00 0.00 C ATOM 144 C PRO A 10 -11.530 -2.686 1.699 1.00 0.00 C ATOM 145 O PRO A 10 -11.154 -1.640 1.210 1.00 0.00 O ATOM 146 CB PRO A 10 -9.809 -4.483 1.247 1.00 0.00 C ATOM 147 CG PRO A 10 -10.140 -5.978 1.481 1.00 0.00 C ATOM 148 CD PRO A 10 -11.088 -6.067 2.687 1.00 0.00 C ATOM 0 HA PRO A 10 -9.845 -3.081 2.920 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -10.127 -4.172 0.252 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -8.734 -4.315 1.305 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -10.607 -6.409 0.595 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -9.229 -6.546 1.669 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -12.040 -6.520 2.410 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.662 -6.680 3.482 1.00 0.00 H new ATOM 156 N LYS A 11 -12.798 -3.006 1.723 1.00 0.00 N ATOM 157 CA LYS A 11 -13.806 -2.077 1.144 1.00 0.00 C ATOM 158 C LYS A 11 -13.829 -0.795 1.978 1.00 0.00 C ATOM 159 O LYS A 11 -13.811 0.302 1.454 1.00 0.00 O ATOM 160 CB LYS A 11 -15.188 -2.735 1.175 1.00 0.00 C ATOM 161 CG LYS A 11 -16.065 -2.135 0.076 1.00 0.00 C ATOM 162 CD LYS A 11 -15.590 -2.636 -1.290 1.00 0.00 C ATOM 163 CE LYS A 11 -16.780 -3.189 -2.075 1.00 0.00 C ATOM 164 NZ LYS A 11 -17.249 -4.453 -1.442 1.00 0.00 N ATOM 0 H LYS A 11 -13.175 -3.868 2.118 1.00 0.00 H new ATOM 0 HA LYS A 11 -13.546 -1.843 0.112 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -15.093 -3.811 1.032 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -15.653 -2.583 2.149 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -17.107 -2.414 0.235 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -16.017 -1.047 0.112 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -15.122 -1.823 -1.844 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -14.834 -3.411 -1.162 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -17.588 -2.458 -2.094 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -16.492 -3.373 -3.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -17.778 -5.015 -2.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -16.429 -4.999 -1.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -17.868 -4.229 -0.637 1.00 0.00 H new ATOM 178 N GLN A 12 -13.857 -0.929 3.276 1.00 0.00 N ATOM 179 CA GLN A 12 -13.866 0.271 4.154 1.00 0.00 C ATOM 180 C GLN A 12 -12.481 0.922 4.128 1.00 0.00 C ATOM 181 O GLN A 12 -12.260 1.962 4.717 1.00 0.00 O ATOM 182 CB GLN A 12 -14.198 -0.158 5.584 1.00 0.00 C ATOM 183 CG GLN A 12 -15.378 -1.132 5.565 1.00 0.00 C ATOM 184 CD GLN A 12 -15.992 -1.219 6.963 1.00 0.00 C ATOM 185 OE1 GLN A 12 -15.349 -0.898 7.942 1.00 0.00 O ATOM 186 NE2 GLN A 12 -17.219 -1.642 7.098 1.00 0.00 N ATOM 0 H GLN A 12 -13.874 -1.823 3.766 1.00 0.00 H new ATOM 0 HA GLN A 12 -14.612 0.983 3.802 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -13.330 -0.631 6.044 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -14.443 0.715 6.189 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -16.127 -0.798 4.848 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -15.044 -2.118 5.241 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -17.759 -1.912 6.276 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -17.638 -1.703 8.026 1.00 0.00 H new ATOM 195 N CYS A 13 -11.543 0.309 3.460 1.00 0.00 N ATOM 196 CA CYS A 13 -10.170 0.869 3.401 1.00 0.00 C ATOM 197 C CYS A 13 -10.049 1.859 2.241 1.00 0.00 C ATOM 198 O CYS A 13 -9.242 2.764 2.271 1.00 0.00 O ATOM 199 CB CYS A 13 -9.191 -0.279 3.189 1.00 0.00 C ATOM 200 SG CYS A 13 -9.203 -1.348 4.647 1.00 0.00 S ATOM 0 H CYS A 13 -11.674 -0.564 2.949 1.00 0.00 H new ATOM 0 HA CYS A 13 -9.949 1.393 4.331 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -9.468 -0.850 2.303 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.187 0.110 3.017 1.00 0.00 H new ATOM 205 N LEU A 14 -10.828 1.683 1.214 1.00 0.00 N ATOM 206 CA LEU A 14 -10.757 2.585 0.054 1.00 0.00 C ATOM 207 C LEU A 14 -11.286 3.992 0.372 1.00 0.00 C ATOM 208 O LEU A 14 -10.678 4.965 -0.023 1.00 0.00 O ATOM 209 CB LEU A 14 -11.580 1.968 -1.048 1.00 0.00 C ATOM 210 CG LEU A 14 -10.727 0.919 -1.736 1.00 0.00 C ATOM 211 CD1 LEU A 14 -11.154 -0.465 -1.267 1.00 0.00 C ATOM 212 CD2 LEU A 14 -10.911 1.042 -3.238 1.00 0.00 C ATOM 0 H LEU A 14 -11.520 0.937 1.136 1.00 0.00 H new ATOM 0 HA LEU A 14 -9.714 2.704 -0.240 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -12.485 1.517 -0.641 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -11.896 2.730 -1.760 1.00 0.00 H new ATOM 0 HG LEU A 14 -9.676 1.068 -1.488 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -10.543 -1.221 -1.760 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -11.023 -0.540 -0.187 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -12.202 -0.627 -1.517 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -10.302 0.292 -3.742 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -11.960 0.886 -3.490 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -10.604 2.036 -3.562 1.00 0.00 H new ATOM 224 N PRO A 15 -12.410 4.075 1.048 1.00 0.00 N ATOM 225 CA PRO A 15 -13.012 5.380 1.379 1.00 0.00 C ATOM 226 C PRO A 15 -12.012 6.259 2.141 1.00 0.00 C ATOM 227 O PRO A 15 -11.753 7.376 1.739 1.00 0.00 O ATOM 228 CB PRO A 15 -14.242 5.048 2.232 1.00 0.00 C ATOM 229 CG PRO A 15 -14.374 3.504 2.278 1.00 0.00 C ATOM 230 CD PRO A 15 -13.165 2.906 1.538 1.00 0.00 C ATOM 0 HA PRO A 15 -13.289 5.947 0.490 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -14.132 5.454 3.238 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -15.138 5.497 1.804 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -14.402 3.154 3.310 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -15.305 3.186 1.808 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -12.557 2.293 2.203 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -13.482 2.266 0.715 1.00 0.00 H new ATOM 238 N PRO A 16 -11.466 5.734 3.208 1.00 0.00 N ATOM 239 CA PRO A 16 -10.480 6.472 4.016 1.00 0.00 C ATOM 240 C PRO A 16 -9.205 6.670 3.198 1.00 0.00 C ATOM 241 O PRO A 16 -8.610 7.729 3.182 1.00 0.00 O ATOM 242 CB PRO A 16 -10.196 5.560 5.216 1.00 0.00 C ATOM 243 CG PRO A 16 -10.973 4.236 4.996 1.00 0.00 C ATOM 244 CD PRO A 16 -11.782 4.379 3.697 1.00 0.00 C ATOM 0 HA PRO A 16 -10.837 7.455 4.323 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -9.127 5.366 5.304 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -10.511 6.039 6.143 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -10.283 3.395 4.926 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -11.635 4.036 5.839 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -11.499 3.619 2.969 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -12.850 4.263 3.881 1.00 0.00 H new ATOM 252 N CYS A 17 -8.789 5.638 2.523 1.00 0.00 N ATOM 253 CA CYS A 17 -7.554 5.713 1.693 1.00 0.00 C ATOM 254 C CYS A 17 -7.801 6.581 0.460 1.00 0.00 C ATOM 255 O CYS A 17 -6.883 6.920 -0.258 1.00 0.00 O ATOM 256 CB CYS A 17 -7.171 4.308 1.231 1.00 0.00 C ATOM 257 SG CYS A 17 -5.563 4.369 0.403 1.00 0.00 S ATOM 0 H CYS A 17 -9.258 4.732 2.510 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.753 6.148 2.291 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -7.128 3.631 2.084 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -7.928 3.917 0.552 1.00 0.00 H new ATOM 262 N LYS A 18 -9.026 6.933 0.194 1.00 0.00 N ATOM 263 CA LYS A 18 -9.307 7.765 -1.009 1.00 0.00 C ATOM 264 C LYS A 18 -9.366 9.241 -0.611 1.00 0.00 C ATOM 265 O LYS A 18 -9.407 10.118 -1.452 1.00 0.00 O ATOM 266 CB LYS A 18 -10.639 7.338 -1.629 1.00 0.00 C ATOM 267 CG LYS A 18 -10.773 7.947 -3.014 1.00 0.00 C ATOM 268 CD LYS A 18 -12.252 8.147 -3.340 1.00 0.00 C ATOM 269 CE LYS A 18 -12.962 6.792 -3.331 1.00 0.00 C ATOM 270 NZ LYS A 18 -14.393 6.979 -3.703 1.00 0.00 N ATOM 0 H LYS A 18 -9.842 6.683 0.753 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.511 7.625 -1.741 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.691 6.251 -1.692 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -11.466 7.661 -0.997 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -10.248 8.901 -3.056 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -10.311 7.296 -3.756 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -12.710 8.815 -2.610 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -12.360 8.620 -4.316 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -12.479 6.111 -4.032 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -12.888 6.337 -2.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -14.843 6.050 -3.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -14.883 7.501 -2.948 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -14.453 7.517 -4.591 1.00 0.00 H new ATOM 284 N ALA A 19 -9.364 9.523 0.662 1.00 0.00 N ATOM 285 CA ALA A 19 -9.412 10.942 1.109 1.00 0.00 C ATOM 286 C ALA A 19 -7.995 11.522 1.107 1.00 0.00 C ATOM 287 O ALA A 19 -7.753 12.596 1.621 1.00 0.00 O ATOM 288 CB ALA A 19 -9.993 11.013 2.522 1.00 0.00 C ATOM 0 H ALA A 19 -9.331 8.832 1.412 1.00 0.00 H new ATOM 0 HA ALA A 19 -10.042 11.518 0.431 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -10.028 12.052 2.849 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -11.001 10.598 2.522 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -9.365 10.439 3.203 1.00 0.00 H new ATOM 294 N GLN A 20 -7.055 10.818 0.535 1.00 0.00 N ATOM 295 CA GLN A 20 -5.655 11.327 0.502 1.00 0.00 C ATOM 296 C GLN A 20 -5.181 11.435 -0.950 1.00 0.00 C ATOM 297 O GLN A 20 -4.772 12.487 -1.400 1.00 0.00 O ATOM 298 CB GLN A 20 -4.745 10.362 1.265 1.00 0.00 C ATOM 299 CG GLN A 20 -3.378 11.013 1.485 1.00 0.00 C ATOM 300 CD GLN A 20 -2.947 10.818 2.940 1.00 0.00 C ATOM 301 OE1 GLN A 20 -3.731 10.391 3.765 1.00 0.00 O ATOM 302 NE2 GLN A 20 -1.726 11.113 3.292 1.00 0.00 N ATOM 0 H GLN A 20 -7.197 9.912 0.089 1.00 0.00 H new ATOM 0 HA GLN A 20 -5.616 12.311 0.969 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -5.195 10.103 2.224 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -4.631 9.434 0.705 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -2.641 10.571 0.814 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -3.427 12.076 1.249 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -1.068 11.471 2.600 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -1.429 10.985 4.259 1.00 0.00 H new ATOM 311 N PHE A 21 -5.232 10.358 -1.687 1.00 0.00 N ATOM 312 CA PHE A 21 -4.785 10.407 -3.107 1.00 0.00 C ATOM 313 C PHE A 21 -5.947 10.891 -3.973 1.00 0.00 C ATOM 314 O PHE A 21 -5.887 11.925 -4.606 1.00 0.00 O ATOM 315 CB PHE A 21 -4.396 9.002 -3.575 1.00 0.00 C ATOM 316 CG PHE A 21 -3.601 8.291 -2.509 1.00 0.00 C ATOM 317 CD1 PHE A 21 -4.269 7.594 -1.498 1.00 0.00 C ATOM 318 CD2 PHE A 21 -2.203 8.312 -2.537 1.00 0.00 C ATOM 319 CE1 PHE A 21 -3.545 6.917 -0.514 1.00 0.00 C ATOM 320 CE2 PHE A 21 -1.475 7.636 -1.550 1.00 0.00 C ATOM 321 CZ PHE A 21 -2.146 6.938 -0.538 1.00 0.00 C ATOM 0 H PHE A 21 -5.564 9.448 -1.367 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.931 11.078 -3.193 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -5.293 8.429 -3.810 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -3.810 9.067 -4.492 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -5.349 7.579 -1.478 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.686 8.849 -3.318 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -4.064 6.378 0.265 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -0.395 7.653 -1.569 1.00 0.00 H new ATOM 0 HZ PHE A 21 -1.584 6.417 0.223 1.00 0.00 H new ATOM 331 N GLY A 22 -7.003 10.127 -4.003 1.00 0.00 N ATOM 332 CA GLY A 22 -8.190 10.492 -4.822 1.00 0.00 C ATOM 333 C GLY A 22 -8.992 9.219 -5.091 1.00 0.00 C ATOM 334 O GLY A 22 -8.704 8.179 -4.539 1.00 0.00 O ATOM 0 H GLY A 22 -7.094 9.252 -3.486 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -8.804 11.224 -4.297 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.878 10.951 -5.760 1.00 0.00 H new ATOM 338 N GLN A 23 -9.988 9.282 -5.932 1.00 0.00 N ATOM 339 CA GLN A 23 -10.794 8.058 -6.224 1.00 0.00 C ATOM 340 C GLN A 23 -9.937 7.045 -6.987 1.00 0.00 C ATOM 341 O GLN A 23 -10.353 5.931 -7.235 1.00 0.00 O ATOM 342 CB GLN A 23 -12.008 8.439 -7.072 1.00 0.00 C ATOM 343 CG GLN A 23 -13.080 7.354 -6.945 1.00 0.00 C ATOM 344 CD GLN A 23 -12.961 6.377 -8.117 1.00 0.00 C ATOM 345 OE1 GLN A 23 -12.710 5.119 -7.878 1.00 0.00 O flip ATOM 346 NE2 GLN A 23 -13.096 6.763 -9.260 1.00 0.00 N flip ATOM 0 H GLN A 23 -10.279 10.124 -6.429 1.00 0.00 H new ATOM 0 HA GLN A 23 -11.128 7.614 -5.286 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -12.407 9.399 -6.745 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -11.714 8.555 -8.115 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -12.963 6.822 -6.001 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -14.071 7.807 -6.935 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -13.292 7.746 -9.446 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -13.013 6.104 -10.034 1.00 0.00 H new ATOM 355 N SER A 24 -8.746 7.421 -7.362 1.00 0.00 N ATOM 356 CA SER A 24 -7.868 6.481 -8.109 1.00 0.00 C ATOM 357 C SER A 24 -6.965 5.722 -7.133 1.00 0.00 C ATOM 358 O SER A 24 -6.280 4.792 -7.509 1.00 0.00 O ATOM 359 CB SER A 24 -7.004 7.272 -9.089 1.00 0.00 C ATOM 360 OG SER A 24 -6.480 8.419 -8.433 1.00 0.00 O ATOM 0 H SER A 24 -8.343 8.341 -7.182 1.00 0.00 H new ATOM 0 HA SER A 24 -8.486 5.766 -8.653 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.191 6.648 -9.460 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.596 7.572 -9.954 1.00 0.00 H new ATOM 0 HG SER A 24 -5.924 8.928 -9.059 1.00 0.00 H new ATOM 366 N ALA A 25 -6.948 6.110 -5.885 1.00 0.00 N ATOM 367 CA ALA A 25 -6.075 5.404 -4.906 1.00 0.00 C ATOM 368 C ALA A 25 -6.628 4.003 -4.635 1.00 0.00 C ATOM 369 O ALA A 25 -7.757 3.841 -4.215 1.00 0.00 O ATOM 370 CB ALA A 25 -6.033 6.196 -3.599 1.00 0.00 C ATOM 0 H ALA A 25 -7.498 6.880 -5.504 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.069 5.320 -5.316 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -5.395 5.681 -2.882 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -5.634 7.192 -3.790 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.041 6.281 -3.192 1.00 0.00 H new ATOM 376 N GLY A 26 -5.838 2.990 -4.864 1.00 0.00 N ATOM 377 CA GLY A 26 -6.316 1.600 -4.610 1.00 0.00 C ATOM 378 C GLY A 26 -5.760 1.121 -3.272 1.00 0.00 C ATOM 379 O GLY A 26 -4.565 1.101 -3.058 1.00 0.00 O ATOM 0 H GLY A 26 -4.883 3.064 -5.216 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.406 1.573 -4.596 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -5.991 0.937 -5.412 1.00 0.00 H new ATOM 383 N ALA A 27 -6.615 0.743 -2.365 1.00 0.00 N ATOM 384 CA ALA A 27 -6.126 0.277 -1.037 1.00 0.00 C ATOM 385 C ALA A 27 -6.727 -1.094 -0.712 1.00 0.00 C ATOM 386 O ALA A 27 -7.707 -1.509 -1.297 1.00 0.00 O ATOM 387 CB ALA A 27 -6.538 1.288 0.034 1.00 0.00 C ATOM 0 H ALA A 27 -7.628 0.736 -2.484 1.00 0.00 H new ATOM 0 HA ALA A 27 -5.040 0.191 -1.060 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -6.182 0.952 1.008 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -6.101 2.260 -0.196 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -7.624 1.374 0.054 1.00 0.00 H new ATOM 393 N LYS A 28 -6.139 -1.801 0.217 1.00 0.00 N ATOM 394 CA LYS A 28 -6.666 -3.147 0.582 1.00 0.00 C ATOM 395 C LYS A 28 -6.442 -3.398 2.076 1.00 0.00 C ATOM 396 O LYS A 28 -5.878 -2.583 2.775 1.00 0.00 O ATOM 397 CB LYS A 28 -5.930 -4.215 -0.223 1.00 0.00 C ATOM 398 CG LYS A 28 -6.220 -4.028 -1.713 1.00 0.00 C ATOM 399 CD LYS A 28 -5.778 -5.276 -2.480 1.00 0.00 C ATOM 400 CE LYS A 28 -6.706 -5.497 -3.676 1.00 0.00 C ATOM 401 NZ LYS A 28 -7.350 -6.836 -3.566 1.00 0.00 N ATOM 0 H LYS A 28 -5.315 -1.503 0.739 1.00 0.00 H new ATOM 0 HA LYS A 28 -7.733 -3.190 0.361 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -4.858 -4.147 -0.040 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -6.246 -5.208 0.097 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -7.284 -3.851 -1.868 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -5.693 -3.151 -2.090 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -4.749 -5.160 -2.821 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -5.800 -6.146 -1.824 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -7.467 -4.717 -3.708 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -6.141 -5.429 -4.606 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -7.981 -6.986 -4.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -6.617 -7.574 -3.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -7.902 -6.884 -2.686 1.00 0.00 H new ATOM 415 N CYS A 29 -6.885 -4.521 2.575 1.00 0.00 N ATOM 416 CA CYS A 29 -6.705 -4.823 4.014 1.00 0.00 C ATOM 417 C CYS A 29 -6.601 -6.326 4.243 1.00 0.00 C ATOM 418 O CYS A 29 -7.486 -7.087 3.904 1.00 0.00 O ATOM 419 CB CYS A 29 -7.892 -4.237 4.792 1.00 0.00 C ATOM 420 SG CYS A 29 -8.263 -5.180 6.297 1.00 0.00 S ATOM 0 H CYS A 29 -7.366 -5.243 2.039 1.00 0.00 H new ATOM 0 HA CYS A 29 -5.777 -4.373 4.367 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -7.674 -3.203 5.059 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -8.772 -4.221 4.150 1.00 0.00 H new ATOM 425 N MET A 30 -5.543 -6.743 4.869 1.00 0.00 N ATOM 426 CA MET A 30 -5.393 -8.181 5.190 1.00 0.00 C ATOM 427 C MET A 30 -6.008 -8.369 6.570 1.00 0.00 C ATOM 428 O MET A 30 -5.392 -8.035 7.559 1.00 0.00 O ATOM 429 CB MET A 30 -3.911 -8.561 5.219 1.00 0.00 C ATOM 430 CG MET A 30 -3.317 -8.410 3.818 1.00 0.00 C ATOM 431 SD MET A 30 -2.636 -9.998 3.276 1.00 0.00 S ATOM 432 CE MET A 30 -1.045 -9.372 2.685 1.00 0.00 C ATOM 0 H MET A 30 -4.773 -6.147 5.173 1.00 0.00 H new ATOM 0 HA MET A 30 -5.880 -8.811 4.445 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.375 -7.924 5.923 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.795 -9.588 5.566 1.00 0.00 H new ATOM 0 HG2 MET A 30 -4.084 -8.074 3.120 1.00 0.00 H new ATOM 0 HG3 MET A 30 -2.536 -7.650 3.823 1.00 0.00 H new ATOM 0 HE1 MET A 30 -0.449 -10.199 2.298 1.00 0.00 H new ATOM 0 HE2 MET A 30 -1.213 -8.644 1.892 1.00 0.00 H new ATOM 0 HE3 MET A 30 -0.513 -8.896 3.508 1.00 0.00 H new ATOM 442 N ASN A 31 -7.230 -8.860 6.620 1.00 0.00 N ATOM 443 CA ASN A 31 -7.971 -9.040 7.919 1.00 0.00 C ATOM 444 C ASN A 31 -7.174 -8.476 9.098 1.00 0.00 C ATOM 445 O ASN A 31 -6.732 -9.200 9.967 1.00 0.00 O ATOM 446 CB ASN A 31 -8.224 -10.532 8.151 1.00 0.00 C ATOM 447 CG ASN A 31 -8.773 -11.162 6.871 1.00 0.00 C ATOM 448 OD1 ASN A 31 -9.812 -10.767 6.382 1.00 0.00 O ATOM 449 ND2 ASN A 31 -8.113 -12.133 6.302 1.00 0.00 N ATOM 0 H ASN A 31 -7.757 -9.150 5.796 1.00 0.00 H new ATOM 0 HA ASN A 31 -8.914 -8.498 7.853 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -7.298 -11.027 8.444 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -8.932 -10.669 8.969 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -8.470 -12.560 5.447 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -7.240 -12.465 6.712 1.00 0.00 H new ATOM 456 N GLY A 32 -6.981 -7.178 9.124 1.00 0.00 N ATOM 457 CA GLY A 32 -6.209 -6.569 10.233 1.00 0.00 C ATOM 458 C GLY A 32 -5.983 -5.067 9.995 1.00 0.00 C ATOM 459 O GLY A 32 -6.224 -4.261 10.872 1.00 0.00 O ATOM 0 H GLY A 32 -7.327 -6.523 8.423 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -6.741 -6.715 11.173 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -5.247 -7.073 10.330 1.00 0.00 H new ATOM 463 N LYS A 33 -5.517 -4.670 8.832 1.00 0.00 N ATOM 464 CA LYS A 33 -5.280 -3.217 8.592 1.00 0.00 C ATOM 465 C LYS A 33 -5.392 -2.915 7.100 1.00 0.00 C ATOM 466 O LYS A 33 -5.344 -3.805 6.273 1.00 0.00 O ATOM 467 CB LYS A 33 -3.893 -2.824 9.104 1.00 0.00 C ATOM 468 CG LYS A 33 -3.925 -2.733 10.632 1.00 0.00 C ATOM 469 CD LYS A 33 -3.338 -4.012 11.234 1.00 0.00 C ATOM 470 CE LYS A 33 -2.523 -3.663 12.481 1.00 0.00 C ATOM 471 NZ LYS A 33 -1.905 -4.901 13.032 1.00 0.00 N ATOM 0 H LYS A 33 -5.294 -5.285 8.049 1.00 0.00 H new ATOM 0 HA LYS A 33 -6.032 -2.638 9.129 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -3.154 -3.560 8.787 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.593 -1.867 8.677 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -3.355 -1.866 10.967 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -4.950 -2.593 10.977 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -4.138 -4.705 11.492 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -2.705 -4.514 10.502 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -1.749 -2.937 12.231 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -3.165 -3.200 13.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -1.351 -4.665 13.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -2.652 -5.579 13.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -1.280 -5.325 12.317 1.00 0.00 H new ATOM 485 N CYS A 34 -5.560 -1.669 6.755 1.00 0.00 N ATOM 486 CA CYS A 34 -5.705 -1.301 5.321 1.00 0.00 C ATOM 487 C CYS A 34 -4.337 -1.041 4.690 1.00 0.00 C ATOM 488 O CYS A 34 -3.309 -1.138 5.332 1.00 0.00 O ATOM 489 CB CYS A 34 -6.548 -0.039 5.216 1.00 0.00 C ATOM 490 SG CYS A 34 -8.145 -0.310 6.016 1.00 0.00 S ATOM 0 H CYS A 34 -5.603 -0.887 7.408 1.00 0.00 H new ATOM 0 HA CYS A 34 -6.185 -2.125 4.793 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -6.031 0.797 5.688 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -6.695 0.227 4.169 1.00 0.00 H new ATOM 495 N LYS A 35 -4.330 -0.712 3.428 1.00 0.00 N ATOM 496 CA LYS A 35 -3.051 -0.441 2.720 1.00 0.00 C ATOM 497 C LYS A 35 -3.316 0.569 1.611 1.00 0.00 C ATOM 498 O LYS A 35 -4.260 0.444 0.862 1.00 0.00 O ATOM 499 CB LYS A 35 -2.527 -1.734 2.104 1.00 0.00 C ATOM 500 CG LYS A 35 -1.253 -2.172 2.828 1.00 0.00 C ATOM 501 CD LYS A 35 -0.977 -3.648 2.530 1.00 0.00 C ATOM 502 CE LYS A 35 -1.635 -4.518 3.602 1.00 0.00 C ATOM 503 NZ LYS A 35 -0.601 -4.976 4.573 1.00 0.00 N ATOM 0 H LYS A 35 -5.167 -0.619 2.852 1.00 0.00 H new ATOM 0 HA LYS A 35 -2.313 -0.049 3.420 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -3.284 -2.515 2.176 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -2.321 -1.586 1.044 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.410 -1.561 2.505 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -1.362 -2.021 3.902 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -1.365 -3.910 1.546 1.00 0.00 H new ATOM 0 HD3 LYS A 35 0.097 -3.831 2.508 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -2.410 -3.953 4.119 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -2.122 -5.377 3.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -1.048 -5.568 5.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 0.123 -5.530 4.073 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -0.156 -4.150 5.022 1.00 0.00 H new ATOM 517 N CYS A 36 -2.496 1.567 1.503 1.00 0.00 N ATOM 518 CA CYS A 36 -2.713 2.588 0.439 1.00 0.00 C ATOM 519 C CYS A 36 -1.663 2.455 -0.663 1.00 0.00 C ATOM 520 O CYS A 36 -0.477 2.572 -0.432 1.00 0.00 O ATOM 521 CB CYS A 36 -2.648 3.986 1.049 1.00 0.00 C ATOM 522 SG CYS A 36 -4.206 4.333 1.902 1.00 0.00 S ATOM 0 H CYS A 36 -1.685 1.725 2.101 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.697 2.427 -0.002 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.814 4.053 1.747 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.472 4.728 0.270 1.00 0.00 H new ATOM 527 N TYR A 37 -2.107 2.217 -1.867 1.00 0.00 N ATOM 528 CA TYR A 37 -1.176 2.078 -3.008 1.00 0.00 C ATOM 529 C TYR A 37 -1.478 3.180 -4.033 1.00 0.00 C ATOM 530 O TYR A 37 -2.428 3.073 -4.787 1.00 0.00 O ATOM 531 CB TYR A 37 -1.400 0.715 -3.654 1.00 0.00 C ATOM 532 CG TYR A 37 -0.781 -0.362 -2.797 1.00 0.00 C ATOM 533 CD1 TYR A 37 0.548 -0.243 -2.372 1.00 0.00 C ATOM 534 CD2 TYR A 37 -1.535 -1.483 -2.428 1.00 0.00 C ATOM 535 CE1 TYR A 37 1.121 -1.244 -1.578 1.00 0.00 C ATOM 536 CE2 TYR A 37 -0.962 -2.483 -1.636 1.00 0.00 C ATOM 537 CZ TYR A 37 0.366 -2.364 -1.210 1.00 0.00 C ATOM 538 OH TYR A 37 0.931 -3.351 -0.429 1.00 0.00 O ATOM 0 H TYR A 37 -3.093 2.112 -2.106 1.00 0.00 H new ATOM 0 HA TYR A 37 -0.144 2.165 -2.669 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -2.467 0.529 -3.773 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -0.960 0.698 -4.651 1.00 0.00 H new ATOM 0 HD1 TYR A 37 1.131 0.621 -2.657 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -2.560 -1.575 -2.755 1.00 0.00 H new ATOM 0 HE1 TYR A 37 2.146 -1.152 -1.249 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -1.544 -3.347 -1.353 1.00 0.00 H new ATOM 0 HH TYR A 37 0.271 -4.056 -0.265 1.00 0.00 H new ATOM 548 N PRO A 38 -0.670 4.210 -4.030 1.00 0.00 N ATOM 549 CA PRO A 38 -0.846 5.342 -4.957 1.00 0.00 C ATOM 550 C PRO A 38 -0.779 4.855 -6.406 1.00 0.00 C ATOM 551 O PRO A 38 0.269 4.495 -6.905 1.00 0.00 O ATOM 552 CB PRO A 38 0.320 6.291 -4.646 1.00 0.00 C ATOM 553 CG PRO A 38 1.138 5.667 -3.485 1.00 0.00 C ATOM 554 CD PRO A 38 0.476 4.330 -3.113 1.00 0.00 C ATOM 0 HA PRO A 38 -1.812 5.832 -4.836 1.00 0.00 H new ATOM 0 HB2 PRO A 38 0.948 6.427 -5.527 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -0.053 7.276 -4.365 1.00 0.00 H new ATOM 0 HG2 PRO A 38 2.173 5.510 -3.788 1.00 0.00 H new ATOM 0 HG3 PRO A 38 1.155 6.337 -2.626 1.00 0.00 H new ATOM 0 HD2 PRO A 38 1.169 3.498 -3.235 1.00 0.00 H new ATOM 0 HD3 PRO A 38 0.152 4.325 -2.072 1.00 0.00 H new ATOM 562 N HIS A 39 -1.894 4.839 -7.086 1.00 0.00 N ATOM 563 CA HIS A 39 -1.898 4.374 -8.502 1.00 0.00 C ATOM 564 C HIS A 39 -1.526 5.537 -9.422 1.00 0.00 C ATOM 565 O HIS A 39 -2.092 5.619 -10.500 1.00 0.00 O ATOM 566 CB HIS A 39 -3.295 3.863 -8.865 1.00 0.00 C ATOM 567 CG HIS A 39 -3.172 2.664 -9.765 1.00 0.00 C ATOM 568 ND1 HIS A 39 -4.140 2.342 -10.703 1.00 0.00 N ATOM 569 CD2 HIS A 39 -2.201 1.699 -9.880 1.00 0.00 C ATOM 570 CE1 HIS A 39 -3.734 1.227 -11.337 1.00 0.00 C ATOM 571 NE2 HIS A 39 -2.559 0.792 -10.873 1.00 0.00 N ATOM 572 OXT HIS A 39 -0.681 6.328 -9.034 1.00 0.00 O ATOM 0 H HIS A 39 -2.802 5.128 -6.722 1.00 0.00 H new ATOM 0 HA HIS A 39 -1.173 3.570 -8.623 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -3.843 3.598 -7.961 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -3.863 4.648 -9.363 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -1.298 1.651 -9.290 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -4.290 0.742 -12.126 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -2.037 -0.028 -11.180 1.00 0.00 H new TER 580 HIS A 39