USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 270 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 Set 1.1: A 6 ASN : amide:sc= 1.81 K(o=2.8,f=-2.5!) USER MOD Set 1.2: A 7 ASN : amide:sc= 1.01 X(o=2.8,f=2.7) USER MOD Single : A 1 CYS N :NH3+ 162:sc= 1.04 (180deg=0.849) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.406 USER MOD Single : A 5 ASN : amide:sc= -0.339! C(o=-0.34!,f=-4.7!) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0212 USER MOD Single : A 10 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00247) USER MOD Single : A 11 SER OG : rot 141:sc= 0.768 USER MOD Single : A 13 HIS : no HE2:sc= -2.01 K(o=-2,f=-3.3) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 5:sc= 1.28 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.0939 USER MOD Single : A 32 GLN : amide:sc= 0.72 K(o=0.72,f=-0.21) USER MOD Single : A 34 HIS : no HD1:sc= -0.0745 X(o=-0.074,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.194 -5.055 -6.437 1.00 0.00 N ATOM 2 CA CYS A 1 4.088 -4.187 -5.672 1.00 0.00 C ATOM 3 C CYS A 1 3.581 -4.020 -4.212 1.00 0.00 C ATOM 4 O CYS A 1 2.726 -4.756 -3.718 1.00 0.00 O ATOM 5 CB CYS A 1 4.230 -2.790 -6.342 1.00 0.00 C ATOM 6 SG CYS A 1 3.985 -2.437 -8.119 1.00 0.00 S ATOM 0 H1 CYS A 1 3.362 -4.916 -7.454 1.00 0.00 H new ATOM 0 H2 CYS A 1 3.378 -6.048 -6.188 1.00 0.00 H new ATOM 0 H3 CYS A 1 2.206 -4.819 -6.214 1.00 0.00 H new ATOM 0 HA CYS A 1 5.068 -4.664 -5.655 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.540 -2.134 -5.811 1.00 0.00 H new ATOM 0 HB3 CYS A 1 5.238 -2.449 -6.108 1.00 0.00 H new ATOM 12 N THR A 2 4.116 -3.013 -3.510 1.00 0.00 N ATOM 13 CA THR A 2 3.585 -2.514 -2.232 1.00 0.00 C ATOM 14 C THR A 2 3.165 -1.039 -2.371 1.00 0.00 C ATOM 15 O THR A 2 3.005 -0.502 -3.469 1.00 0.00 O ATOM 16 CB THR A 2 4.575 -2.748 -1.070 1.00 0.00 C ATOM 17 OG1 THR A 2 3.969 -2.444 0.175 1.00 0.00 O ATOM 18 CG2 THR A 2 5.870 -1.936 -1.178 1.00 0.00 C ATOM 0 H THR A 2 4.948 -2.511 -3.820 1.00 0.00 H new ATOM 0 HA THR A 2 2.692 -3.086 -1.979 1.00 0.00 H new ATOM 0 HB THR A 2 4.838 -3.804 -1.135 1.00 0.00 H new ATOM 0 HG1 THR A 2 4.611 -2.600 0.898 1.00 0.00 H new ATOM 0 HG21 THR A 2 6.511 -2.157 -0.324 1.00 0.00 H new ATOM 0 HG22 THR A 2 6.389 -2.200 -2.099 1.00 0.00 H new ATOM 0 HG23 THR A 2 5.633 -0.872 -1.187 1.00 0.00 H new ATOM 26 N ARG A 3 3.018 -0.355 -1.244 1.00 0.00 N ATOM 27 CA ARG A 3 2.711 1.064 -1.137 1.00 0.00 C ATOM 28 C ARG A 3 3.877 1.935 -1.677 1.00 0.00 C ATOM 29 O ARG A 3 4.987 1.832 -1.150 1.00 0.00 O ATOM 30 CB ARG A 3 2.447 1.301 0.351 1.00 0.00 C ATOM 31 CG ARG A 3 1.914 2.702 0.645 1.00 0.00 C ATOM 32 CD ARG A 3 1.899 2.849 2.164 1.00 0.00 C ATOM 33 NE ARG A 3 1.481 4.211 2.551 1.00 0.00 N ATOM 34 CZ ARG A 3 0.278 4.673 2.835 1.00 0.00 C ATOM 35 NH1 ARG A 3 -0.761 3.873 2.817 1.00 0.00 N ATOM 36 NH2 ARG A 3 0.141 5.950 3.123 1.00 0.00 N ATOM 0 H ARG A 3 3.115 -0.800 -0.331 1.00 0.00 H new ATOM 0 HA ARG A 3 1.848 1.347 -1.740 1.00 0.00 H new ATOM 0 HB2 ARG A 3 1.730 0.562 0.710 1.00 0.00 H new ATOM 0 HB3 ARG A 3 3.371 1.145 0.908 1.00 0.00 H new ATOM 0 HG2 ARG A 3 2.548 3.462 0.188 1.00 0.00 H new ATOM 0 HG3 ARG A 3 0.913 2.831 0.233 1.00 0.00 H new ATOM 0 HD2 ARG A 3 1.219 2.117 2.599 1.00 0.00 H new ATOM 0 HD3 ARG A 3 2.891 2.640 2.565 1.00 0.00 H new ATOM 0 HE ARG A 3 2.234 4.897 2.607 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -0.642 2.887 2.583 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -1.688 4.236 3.038 1.00 0.00 H new ATOM 0 HH21 ARG A 3 0.956 6.563 3.124 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -0.780 6.327 3.345 1.00 0.00 H new ATOM 50 N PRO A 4 3.672 2.776 -2.715 1.00 0.00 N ATOM 51 CA PRO A 4 4.752 3.512 -3.379 1.00 0.00 C ATOM 52 C PRO A 4 5.383 4.583 -2.466 1.00 0.00 C ATOM 53 O PRO A 4 6.413 4.321 -1.853 1.00 0.00 O ATOM 54 CB PRO A 4 4.146 4.049 -4.686 1.00 0.00 C ATOM 55 CG PRO A 4 2.646 4.132 -4.392 1.00 0.00 C ATOM 56 CD PRO A 4 2.411 2.976 -3.418 1.00 0.00 C ATOM 0 HA PRO A 4 5.604 2.873 -3.609 1.00 0.00 H new ATOM 0 HB2 PRO A 4 4.557 5.025 -4.945 1.00 0.00 H new ATOM 0 HB3 PRO A 4 4.352 3.384 -5.524 1.00 0.00 H new ATOM 0 HG2 PRO A 4 2.376 5.091 -3.950 1.00 0.00 H new ATOM 0 HG3 PRO A 4 2.052 4.020 -5.299 1.00 0.00 H new ATOM 0 HD2 PRO A 4 1.609 3.212 -2.719 1.00 0.00 H new ATOM 0 HD3 PRO A 4 2.114 2.072 -3.950 1.00 0.00 H new ATOM 64 N ASN A 5 4.757 5.760 -2.317 1.00 0.00 N ATOM 65 CA ASN A 5 5.083 6.941 -1.486 1.00 0.00 C ATOM 66 C ASN A 5 6.559 7.346 -1.214 1.00 0.00 C ATOM 67 O ASN A 5 6.918 8.495 -1.462 1.00 0.00 O ATOM 68 CB ASN A 5 4.228 6.990 -0.196 1.00 0.00 C ATOM 69 CG ASN A 5 4.217 5.795 0.763 1.00 0.00 C ATOM 70 OD1 ASN A 5 3.494 5.809 1.753 1.00 0.00 O ATOM 71 ND2 ASN A 5 4.947 4.718 0.539 1.00 0.00 N ATOM 0 H ASN A 5 3.900 5.933 -2.842 1.00 0.00 H new ATOM 0 HA ASN A 5 4.806 7.731 -2.184 1.00 0.00 H new ATOM 0 HB2 ASN A 5 4.552 7.860 0.375 1.00 0.00 H new ATOM 0 HB3 ASN A 5 3.197 7.173 -0.498 1.00 0.00 H new ATOM 0 HD21 ASN A 5 4.900 3.927 1.181 1.00 0.00 H new ATOM 0 HD22 ASN A 5 5.558 4.677 -0.277 1.00 0.00 H new ATOM 78 N ASN A 6 7.393 6.455 -0.667 1.00 0.00 N ATOM 79 CA ASN A 6 8.744 6.598 -0.092 1.00 0.00 C ATOM 80 C ASN A 6 9.791 7.554 -0.737 1.00 0.00 C ATOM 81 O ASN A 6 10.874 7.731 -0.178 1.00 0.00 O ATOM 82 CB ASN A 6 9.315 5.180 0.103 1.00 0.00 C ATOM 83 CG ASN A 6 9.940 4.585 -1.157 1.00 0.00 C ATOM 84 OD1 ASN A 6 11.137 4.688 -1.372 1.00 0.00 O ATOM 85 ND2 ASN A 6 9.175 3.963 -2.033 1.00 0.00 N ATOM 0 H ASN A 6 7.098 5.480 -0.608 1.00 0.00 H new ATOM 0 HA ASN A 6 8.571 7.149 0.833 1.00 0.00 H new ATOM 0 HB2 ASN A 6 10.067 5.207 0.892 1.00 0.00 H new ATOM 0 HB3 ASN A 6 8.517 4.522 0.446 1.00 0.00 H new ATOM 0 HD21 ASN A 6 9.585 3.573 -2.882 1.00 0.00 H new ATOM 0 HD22 ASN A 6 8.174 3.872 -1.862 1.00 0.00 H new ATOM 92 N ASN A 7 9.491 8.175 -1.881 1.00 0.00 N ATOM 93 CA ASN A 7 10.318 9.151 -2.613 1.00 0.00 C ATOM 94 C ASN A 7 9.569 10.495 -2.624 1.00 0.00 C ATOM 95 O ASN A 7 10.030 11.478 -2.038 1.00 0.00 O ATOM 96 CB ASN A 7 10.670 8.583 -4.008 1.00 0.00 C ATOM 97 CG ASN A 7 11.056 7.111 -3.872 1.00 0.00 C ATOM 98 OD1 ASN A 7 10.429 6.220 -4.430 1.00 0.00 O ATOM 99 ND2 ASN A 7 11.967 6.828 -2.963 1.00 0.00 N ATOM 0 H ASN A 7 8.605 8.001 -2.356 1.00 0.00 H new ATOM 0 HA ASN A 7 11.278 9.333 -2.130 1.00 0.00 H new ATOM 0 HB2 ASN A 7 9.819 8.687 -4.681 1.00 0.00 H new ATOM 0 HB3 ASN A 7 11.493 9.148 -4.446 1.00 0.00 H new ATOM 0 HD21 ASN A 7 12.157 5.857 -2.717 1.00 0.00 H new ATOM 0 HD22 ASN A 7 12.482 7.580 -2.506 1.00 0.00 H new ATOM 106 N THR A 8 8.348 10.471 -3.183 1.00 0.00 N ATOM 107 CA THR A 8 7.307 11.510 -3.113 1.00 0.00 C ATOM 108 C THR A 8 7.058 11.992 -1.666 1.00 0.00 C ATOM 109 O THR A 8 6.677 13.139 -1.450 1.00 0.00 O ATOM 110 CB THR A 8 5.998 10.950 -3.713 1.00 0.00 C ATOM 111 OG1 THR A 8 6.248 10.362 -4.974 1.00 0.00 O ATOM 112 CG2 THR A 8 4.917 12.018 -3.904 1.00 0.00 C ATOM 0 H THR A 8 8.041 9.670 -3.734 1.00 0.00 H new ATOM 0 HA THR A 8 7.651 12.373 -3.684 1.00 0.00 H new ATOM 0 HB THR A 8 5.634 10.215 -2.995 1.00 0.00 H new ATOM 0 HG1 THR A 8 5.411 10.010 -5.342 1.00 0.00 H new ATOM 0 HG21 THR A 8 4.024 11.560 -4.329 1.00 0.00 H new ATOM 0 HG22 THR A 8 4.673 12.465 -2.940 1.00 0.00 H new ATOM 0 HG23 THR A 8 5.284 12.791 -4.579 1.00 0.00 H new ATOM 120 N ARG A 9 7.310 11.122 -0.673 1.00 0.00 N ATOM 121 CA ARG A 9 7.381 11.378 0.759 1.00 0.00 C ATOM 122 C ARG A 9 8.229 12.636 1.101 1.00 0.00 C ATOM 123 O ARG A 9 7.938 13.326 2.074 1.00 0.00 O ATOM 124 CB ARG A 9 7.876 10.040 1.384 1.00 0.00 C ATOM 125 CG ARG A 9 9.390 9.952 1.562 1.00 0.00 C ATOM 126 CD ARG A 9 9.873 10.716 2.793 1.00 0.00 C ATOM 127 NE ARG A 9 10.047 9.812 3.939 1.00 0.00 N ATOM 128 CZ ARG A 9 11.135 9.229 4.420 1.00 0.00 C ATOM 129 NH1 ARG A 9 12.294 9.339 3.819 1.00 0.00 N ATOM 130 NH2 ARG A 9 11.037 8.503 5.511 1.00 0.00 N ATOM 0 H ARG A 9 7.483 10.138 -0.880 1.00 0.00 H new ATOM 0 HA ARG A 9 6.416 11.646 1.188 1.00 0.00 H new ATOM 0 HB2 ARG A 9 7.399 9.908 2.355 1.00 0.00 H new ATOM 0 HB3 ARG A 9 7.547 9.214 0.753 1.00 0.00 H new ATOM 0 HG2 ARG A 9 9.684 8.906 1.648 1.00 0.00 H new ATOM 0 HG3 ARG A 9 9.882 10.349 0.674 1.00 0.00 H new ATOM 0 HD2 ARG A 9 10.817 11.212 2.570 1.00 0.00 H new ATOM 0 HD3 ARG A 9 9.155 11.496 3.046 1.00 0.00 H new ATOM 0 HE ARG A 9 9.189 9.598 4.447 1.00 0.00 H new ATOM 0 HH11 ARG A 9 12.373 9.883 2.960 1.00 0.00 H new ATOM 0 HH12 ARG A 9 13.117 8.880 4.210 1.00 0.00 H new ATOM 0 HH21 ARG A 9 10.134 8.396 5.973 1.00 0.00 H new ATOM 0 HH22 ARG A 9 11.864 8.047 5.896 1.00 0.00 H new ATOM 144 N LYS A 10 9.257 12.904 0.276 1.00 0.00 N ATOM 145 CA LYS A 10 10.311 13.930 0.281 1.00 0.00 C ATOM 146 C LYS A 10 11.649 13.330 0.776 1.00 0.00 C ATOM 147 O LYS A 10 12.216 13.777 1.770 1.00 0.00 O ATOM 148 CB LYS A 10 9.931 15.261 0.987 1.00 0.00 C ATOM 149 CG LYS A 10 8.979 16.187 0.193 1.00 0.00 C ATOM 150 CD LYS A 10 7.470 15.943 0.391 1.00 0.00 C ATOM 151 CE LYS A 10 6.939 16.243 1.805 1.00 0.00 C ATOM 152 NZ LYS A 10 7.023 17.681 2.138 1.00 0.00 N ATOM 0 H LYS A 10 9.383 12.306 -0.540 1.00 0.00 H new ATOM 0 HA LYS A 10 10.441 14.238 -0.757 1.00 0.00 H new ATOM 0 HB2 LYS A 10 9.466 15.025 1.944 1.00 0.00 H new ATOM 0 HB3 LYS A 10 10.847 15.811 1.205 1.00 0.00 H new ATOM 0 HG2 LYS A 10 9.198 17.219 0.467 1.00 0.00 H new ATOM 0 HG3 LYS A 10 9.206 16.083 -0.868 1.00 0.00 H new ATOM 0 HD2 LYS A 10 6.922 16.557 -0.324 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.252 14.902 0.151 1.00 0.00 H new ATOM 0 HE2 LYS A 10 5.902 15.914 1.880 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.509 15.669 2.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.640 17.839 3.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 8.017 17.987 2.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 6.472 18.230 1.448 1.00 0.00 H new ATOM 166 N SER A 11 12.183 12.337 0.042 1.00 0.00 N ATOM 167 CA SER A 11 13.444 11.637 0.373 1.00 0.00 C ATOM 168 C SER A 11 14.615 11.973 -0.557 1.00 0.00 C ATOM 169 O SER A 11 15.461 11.129 -0.858 1.00 0.00 O ATOM 170 CB SER A 11 13.233 10.119 0.408 1.00 0.00 C ATOM 171 OG SER A 11 12.204 9.689 1.260 1.00 0.00 O ATOM 0 H SER A 11 11.746 11.991 -0.812 1.00 0.00 H new ATOM 0 HA SER A 11 13.721 12.002 1.362 1.00 0.00 H new ATOM 0 HB2 SER A 11 13.018 9.772 -0.603 1.00 0.00 H new ATOM 0 HB3 SER A 11 14.164 9.644 0.716 1.00 0.00 H new ATOM 0 HG SER A 11 11.712 8.956 0.834 1.00 0.00 H new ATOM 177 N ILE A 12 14.668 13.240 -0.956 1.00 0.00 N ATOM 178 CA ILE A 12 15.707 13.836 -1.793 1.00 0.00 C ATOM 179 C ILE A 12 16.939 14.317 -1.001 1.00 0.00 C ATOM 180 O ILE A 12 18.086 14.100 -1.388 1.00 0.00 O ATOM 181 CB ILE A 12 15.058 14.929 -2.649 1.00 0.00 C ATOM 182 CG1 ILE A 12 14.055 14.326 -3.661 1.00 0.00 C ATOM 183 CG2 ILE A 12 16.122 15.775 -3.348 1.00 0.00 C ATOM 184 CD1 ILE A 12 13.174 15.378 -4.348 1.00 0.00 C ATOM 0 H ILE A 12 13.951 13.915 -0.691 1.00 0.00 H new ATOM 0 HA ILE A 12 16.123 13.070 -2.448 1.00 0.00 H new ATOM 0 HB ILE A 12 14.494 15.587 -1.987 1.00 0.00 H new ATOM 0 HG12 ILE A 12 14.606 13.772 -4.421 1.00 0.00 H new ATOM 0 HG13 ILE A 12 13.416 13.609 -3.145 1.00 0.00 H new ATOM 0 HG21 ILE A 12 15.638 16.544 -3.950 1.00 0.00 H new ATOM 0 HG22 ILE A 12 16.760 16.247 -2.601 1.00 0.00 H new ATOM 0 HG23 ILE A 12 16.728 15.138 -3.992 1.00 0.00 H new ATOM 0 HD11 ILE A 12 12.495 14.886 -5.044 1.00 0.00 H new ATOM 0 HD12 ILE A 12 12.596 15.916 -3.596 1.00 0.00 H new ATOM 0 HD13 ILE A 12 13.804 16.081 -4.892 1.00 0.00 H new ATOM 196 N HIS A 13 16.669 14.947 0.139 1.00 0.00 N ATOM 197 CA HIS A 13 17.549 15.711 1.017 1.00 0.00 C ATOM 198 C HIS A 13 19.002 15.227 1.096 1.00 0.00 C ATOM 199 O HIS A 13 19.940 15.928 0.727 1.00 0.00 O ATOM 200 CB HIS A 13 16.839 15.755 2.382 1.00 0.00 C ATOM 201 CG HIS A 13 16.651 14.465 3.155 1.00 0.00 C ATOM 202 ND1 HIS A 13 16.929 14.355 4.509 1.00 0.00 N ATOM 203 CD2 HIS A 13 16.163 13.231 2.792 1.00 0.00 C ATOM 204 CE1 HIS A 13 16.635 13.098 4.881 1.00 0.00 C ATOM 205 NE2 HIS A 13 16.182 12.357 3.870 1.00 0.00 N ATOM 0 H HIS A 13 15.720 14.932 0.511 1.00 0.00 H new ATOM 0 HA HIS A 13 17.693 16.709 0.603 1.00 0.00 H new ATOM 0 HB2 HIS A 13 17.395 16.443 3.020 1.00 0.00 H new ATOM 0 HB3 HIS A 13 15.853 16.192 2.226 1.00 0.00 H new ATOM 0 HD1 HIS A 13 17.291 15.094 5.112 1.00 0.00 H new ATOM 0 HD2 HIS A 13 15.813 12.977 1.803 1.00 0.00 H new ATOM 0 HE1 HIS A 13 16.753 12.728 5.889 1.00 0.00 H new ATOM 214 N ILE A 14 19.156 14.003 1.583 1.00 0.00 N ATOM 215 CA ILE A 14 20.434 13.317 1.801 1.00 0.00 C ATOM 216 C ILE A 14 20.648 12.163 0.782 1.00 0.00 C ATOM 217 O ILE A 14 21.443 11.258 1.010 1.00 0.00 O ATOM 218 CB ILE A 14 20.488 12.939 3.303 1.00 0.00 C ATOM 219 CG1 ILE A 14 20.443 14.222 4.170 1.00 0.00 C ATOM 220 CG2 ILE A 14 21.737 12.130 3.704 1.00 0.00 C ATOM 221 CD1 ILE A 14 20.134 13.937 5.643 1.00 0.00 C ATOM 0 H ILE A 14 18.357 13.429 1.852 1.00 0.00 H new ATOM 0 HA ILE A 14 21.294 13.955 1.598 1.00 0.00 H new ATOM 0 HB ILE A 14 19.620 12.303 3.477 1.00 0.00 H new ATOM 0 HG12 ILE A 14 21.401 14.736 4.098 1.00 0.00 H new ATOM 0 HG13 ILE A 14 19.687 14.898 3.770 1.00 0.00 H new ATOM 0 HG21 ILE A 14 21.699 11.906 4.770 1.00 0.00 H new ATOM 0 HG22 ILE A 14 21.764 11.199 3.138 1.00 0.00 H new ATOM 0 HG23 ILE A 14 22.633 12.712 3.488 1.00 0.00 H new ATOM 0 HD11 ILE A 14 20.116 14.874 6.199 1.00 0.00 H new ATOM 0 HD12 ILE A 14 19.163 13.449 5.723 1.00 0.00 H new ATOM 0 HD13 ILE A 14 20.903 13.285 6.057 1.00 0.00 H new ATOM 233 N GLY A 15 20.006 12.223 -0.397 1.00 0.00 N ATOM 234 CA GLY A 15 20.136 11.280 -1.524 1.00 0.00 C ATOM 235 C GLY A 15 21.509 10.594 -1.717 1.00 0.00 C ATOM 236 O GLY A 15 21.583 9.365 -1.658 1.00 0.00 O ATOM 0 H GLY A 15 19.345 12.972 -0.602 1.00 0.00 H new ATOM 0 HA2 GLY A 15 19.383 10.501 -1.401 1.00 0.00 H new ATOM 0 HA3 GLY A 15 19.894 11.815 -2.442 1.00 0.00 H new ATOM 240 N PRO A 16 22.610 11.348 -1.938 1.00 0.00 N ATOM 241 CA PRO A 16 23.959 10.781 -2.077 1.00 0.00 C ATOM 242 C PRO A 16 24.445 9.985 -0.850 1.00 0.00 C ATOM 243 O PRO A 16 25.238 9.044 -0.968 1.00 0.00 O ATOM 244 CB PRO A 16 24.875 11.960 -2.435 1.00 0.00 C ATOM 245 CG PRO A 16 24.135 13.164 -1.851 1.00 0.00 C ATOM 246 CD PRO A 16 22.666 12.799 -2.070 1.00 0.00 C ATOM 0 HA PRO A 16 23.966 10.022 -2.860 1.00 0.00 H new ATOM 0 HB2 PRO A 16 25.867 11.846 -1.999 1.00 0.00 H new ATOM 0 HB3 PRO A 16 25.009 12.053 -3.513 1.00 0.00 H new ATOM 0 HG2 PRO A 16 24.363 13.305 -0.795 1.00 0.00 H new ATOM 0 HG3 PRO A 16 24.402 14.089 -2.361 1.00 0.00 H new ATOM 0 HD2 PRO A 16 22.025 13.286 -1.335 1.00 0.00 H new ATOM 0 HD3 PRO A 16 22.323 13.119 -3.054 1.00 0.00 H new ATOM 254 N GLY A 17 23.902 10.282 0.329 1.00 0.00 N ATOM 255 CA GLY A 17 24.068 9.497 1.552 1.00 0.00 C ATOM 256 C GLY A 17 23.267 8.186 1.535 1.00 0.00 C ATOM 257 O GLY A 17 22.630 7.812 2.514 1.00 0.00 O ATOM 0 H GLY A 17 23.314 11.104 0.464 1.00 0.00 H new ATOM 0 HA2 GLY A 17 25.125 9.269 1.691 1.00 0.00 H new ATOM 0 HA3 GLY A 17 23.756 10.096 2.407 1.00 0.00 H new ATOM 261 N ARG A 18 23.353 7.436 0.435 1.00 0.00 N ATOM 262 CA ARG A 18 22.661 6.179 0.161 1.00 0.00 C ATOM 263 C ARG A 18 22.840 5.090 1.245 1.00 0.00 C ATOM 264 O ARG A 18 22.055 4.145 1.297 1.00 0.00 O ATOM 265 CB ARG A 18 22.966 5.682 -1.271 1.00 0.00 C ATOM 266 CG ARG A 18 24.379 5.887 -1.854 1.00 0.00 C ATOM 267 CD ARG A 18 25.542 5.433 -0.959 1.00 0.00 C ATOM 268 NE ARG A 18 26.176 6.571 -0.259 1.00 0.00 N ATOM 269 CZ ARG A 18 27.125 6.526 0.657 1.00 0.00 C ATOM 270 NH1 ARG A 18 27.569 5.366 1.079 1.00 0.00 N ATOM 271 NH2 ARG A 18 27.626 7.648 1.125 1.00 0.00 N ATOM 0 H ARG A 18 23.952 7.713 -0.343 1.00 0.00 H new ATOM 0 HA ARG A 18 21.595 6.402 0.212 1.00 0.00 H new ATOM 0 HB2 ARG A 18 22.751 4.614 -1.300 1.00 0.00 H new ATOM 0 HB3 ARG A 18 22.260 6.168 -1.944 1.00 0.00 H new ATOM 0 HG2 ARG A 18 24.443 5.351 -2.801 1.00 0.00 H new ATOM 0 HG3 ARG A 18 24.509 6.946 -2.078 1.00 0.00 H new ATOM 0 HD2 ARG A 18 25.177 4.714 -0.226 1.00 0.00 H new ATOM 0 HD3 ARG A 18 26.288 4.919 -1.566 1.00 0.00 H new ATOM 0 HE ARG A 18 25.840 7.500 -0.514 1.00 0.00 H new ATOM 0 HH11 ARG A 18 27.181 4.503 0.699 1.00 0.00 H new ATOM 0 HH12 ARG A 18 28.302 5.327 1.787 1.00 0.00 H new ATOM 0 HH21 ARG A 18 27.281 8.544 0.780 1.00 0.00 H new ATOM 0 HH22 ARG A 18 28.360 7.623 1.833 1.00 0.00 H new ATOM 285 N ALA A 19 23.839 5.237 2.127 1.00 0.00 N ATOM 286 CA ALA A 19 24.015 4.438 3.342 1.00 0.00 C ATOM 287 C ALA A 19 24.076 5.297 4.627 1.00 0.00 C ATOM 288 O ALA A 19 24.848 4.990 5.533 1.00 0.00 O ATOM 289 CB ALA A 19 25.236 3.522 3.163 1.00 0.00 C ATOM 0 H ALA A 19 24.569 5.939 2.008 1.00 0.00 H new ATOM 0 HA ALA A 19 23.133 3.814 3.484 1.00 0.00 H new ATOM 0 HB1 ALA A 19 25.376 2.922 4.062 1.00 0.00 H new ATOM 0 HB2 ALA A 19 25.075 2.864 2.309 1.00 0.00 H new ATOM 0 HB3 ALA A 19 26.124 4.129 2.990 1.00 0.00 H new ATOM 295 N PHE A 20 23.247 6.351 4.723 1.00 0.00 N ATOM 296 CA PHE A 20 23.040 7.127 5.977 1.00 0.00 C ATOM 297 C PHE A 20 21.813 8.063 5.988 1.00 0.00 C ATOM 298 O PHE A 20 21.466 8.627 7.022 1.00 0.00 O ATOM 299 CB PHE A 20 24.307 7.870 6.421 1.00 0.00 C ATOM 300 CG PHE A 20 24.771 8.941 5.462 1.00 0.00 C ATOM 301 CD1 PHE A 20 24.247 10.249 5.556 1.00 0.00 C ATOM 302 CD2 PHE A 20 25.867 8.675 4.613 1.00 0.00 C ATOM 303 CE1 PHE A 20 24.818 11.288 4.797 1.00 0.00 C ATOM 304 CE2 PHE A 20 26.452 9.720 3.871 1.00 0.00 C ATOM 305 CZ PHE A 20 25.903 11.016 3.940 1.00 0.00 C ATOM 0 H PHE A 20 22.697 6.696 3.937 1.00 0.00 H new ATOM 0 HA PHE A 20 22.811 6.357 6.714 1.00 0.00 H new ATOM 0 HB2 PHE A 20 24.124 8.325 7.394 1.00 0.00 H new ATOM 0 HB3 PHE A 20 25.111 7.146 6.554 1.00 0.00 H new ATOM 0 HD1 PHE A 20 23.411 10.452 6.208 1.00 0.00 H new ATOM 0 HD2 PHE A 20 26.257 7.671 4.532 1.00 0.00 H new ATOM 0 HE1 PHE A 20 24.425 12.291 4.871 1.00 0.00 H new ATOM 0 HE2 PHE A 20 27.317 9.529 3.253 1.00 0.00 H new ATOM 0 HZ PHE A 20 26.317 11.807 3.332 1.00 0.00 H new ATOM 315 N TYR A 21 21.160 8.186 4.834 1.00 0.00 N ATOM 316 CA TYR A 21 19.849 8.719 4.539 1.00 0.00 C ATOM 317 C TYR A 21 18.745 7.986 5.326 1.00 0.00 C ATOM 318 O TYR A 21 18.760 7.983 6.554 1.00 0.00 O ATOM 319 CB TYR A 21 19.754 8.994 3.017 1.00 0.00 C ATOM 320 CG TYR A 21 19.114 8.008 2.059 1.00 0.00 C ATOM 321 CD1 TYR A 21 19.477 6.644 2.149 1.00 0.00 C ATOM 322 CD2 TYR A 21 18.651 8.519 0.824 1.00 0.00 C ATOM 323 CE1 TYR A 21 19.298 5.791 1.044 1.00 0.00 C ATOM 324 CE2 TYR A 21 18.573 7.684 -0.306 1.00 0.00 C ATOM 325 CZ TYR A 21 18.889 6.323 -0.191 1.00 0.00 C ATOM 326 OH TYR A 21 18.830 5.527 -1.291 1.00 0.00 O ATOM 0 H TYR A 21 21.608 7.868 3.974 1.00 0.00 H new ATOM 0 HA TYR A 21 19.656 9.715 4.938 1.00 0.00 H new ATOM 0 HB2 TYR A 21 19.219 9.937 2.901 1.00 0.00 H new ATOM 0 HB3 TYR A 21 20.772 9.159 2.664 1.00 0.00 H new ATOM 0 HD1 TYR A 21 19.892 6.256 3.067 1.00 0.00 H new ATOM 0 HD2 TYR A 21 18.356 9.555 0.748 1.00 0.00 H new ATOM 0 HE1 TYR A 21 19.474 4.730 1.145 1.00 0.00 H new ATOM 0 HE2 TYR A 21 18.270 8.091 -1.260 1.00 0.00 H new ATOM 0 HH TYR A 21 18.527 6.054 -2.060 1.00 0.00 H new ATOM 336 N THR A 22 17.708 7.499 4.656 1.00 0.00 N ATOM 337 CA THR A 22 16.487 7.003 5.327 1.00 0.00 C ATOM 338 C THR A 22 16.042 5.604 4.907 1.00 0.00 C ATOM 339 O THR A 22 15.653 5.412 3.756 1.00 0.00 O ATOM 340 CB THR A 22 15.323 8.015 5.221 1.00 0.00 C ATOM 341 OG1 THR A 22 14.492 7.845 4.083 1.00 0.00 O ATOM 342 CG2 THR A 22 15.814 9.466 5.240 1.00 0.00 C ATOM 0 H THR A 22 17.678 7.432 3.639 1.00 0.00 H new ATOM 0 HA THR A 22 16.774 6.906 6.374 1.00 0.00 H new ATOM 0 HB THR A 22 14.724 7.803 6.106 1.00 0.00 H new ATOM 0 HG1 THR A 22 14.769 7.043 3.592 1.00 0.00 H new ATOM 0 HG21 THR A 22 14.961 10.140 5.163 1.00 0.00 H new ATOM 0 HG22 THR A 22 16.345 9.658 6.172 1.00 0.00 H new ATOM 0 HG23 THR A 22 16.486 9.634 4.398 1.00 0.00 H new ATOM 350 N THR A 23 15.917 4.698 5.888 1.00 0.00 N ATOM 351 CA THR A 23 15.451 3.309 5.751 1.00 0.00 C ATOM 352 C THR A 23 14.117 3.273 5.013 1.00 0.00 C ATOM 353 O THR A 23 14.007 2.677 3.948 1.00 0.00 O ATOM 354 CB THR A 23 15.269 2.683 7.142 1.00 0.00 C ATOM 355 OG1 THR A 23 14.620 3.595 8.011 1.00 0.00 O ATOM 356 CG2 THR A 23 16.638 2.288 7.707 1.00 0.00 C ATOM 0 H THR A 23 16.152 4.928 6.854 1.00 0.00 H new ATOM 0 HA THR A 23 16.194 2.746 5.186 1.00 0.00 H new ATOM 0 HB THR A 23 14.647 1.792 7.056 1.00 0.00 H new ATOM 0 HG1 THR A 23 14.509 3.183 8.893 1.00 0.00 H new ATOM 0 HG21 THR A 23 16.510 1.844 8.694 1.00 0.00 H new ATOM 0 HG22 THR A 23 17.111 1.565 7.042 1.00 0.00 H new ATOM 0 HG23 THR A 23 17.268 3.174 7.787 1.00 0.00 H new ATOM 364 N GLY A 24 13.129 3.987 5.551 1.00 0.00 N ATOM 365 CA GLY A 24 11.853 4.294 4.895 1.00 0.00 C ATOM 366 C GLY A 24 11.933 4.454 3.357 1.00 0.00 C ATOM 367 O GLY A 24 11.081 3.916 2.654 1.00 0.00 O ATOM 0 H GLY A 24 13.195 4.383 6.489 1.00 0.00 H new ATOM 0 HA2 GLY A 24 11.142 3.501 5.127 1.00 0.00 H new ATOM 0 HA3 GLY A 24 11.454 5.214 5.321 1.00 0.00 H new ATOM 371 N GLU A 25 12.972 5.129 2.824 1.00 0.00 N ATOM 372 CA GLU A 25 13.226 5.188 1.374 1.00 0.00 C ATOM 373 C GLU A 25 13.690 3.844 0.825 1.00 0.00 C ATOM 374 O GLU A 25 12.979 3.147 0.111 1.00 0.00 O ATOM 375 CB GLU A 25 14.289 6.244 1.024 1.00 0.00 C ATOM 376 CG GLU A 25 14.418 6.370 -0.517 1.00 0.00 C ATOM 377 CD GLU A 25 14.793 7.748 -1.056 1.00 0.00 C ATOM 378 OE1 GLU A 25 14.161 8.230 -1.990 1.00 0.00 O ATOM 379 OE2 GLU A 25 15.793 8.415 -0.438 1.00 0.00 O ATOM 0 H GLU A 25 13.652 5.644 3.383 1.00 0.00 H new ATOM 0 HA GLU A 25 12.275 5.460 0.916 1.00 0.00 H new ATOM 0 HB2 GLU A 25 14.014 7.207 1.455 1.00 0.00 H new ATOM 0 HB3 GLU A 25 15.249 5.964 1.457 1.00 0.00 H new ATOM 0 HG2 GLU A 25 15.167 5.655 -0.857 1.00 0.00 H new ATOM 0 HG3 GLU A 25 13.469 6.075 -0.965 1.00 0.00 H new ATOM 387 N ILE A 26 14.911 3.487 1.209 1.00 0.00 N ATOM 388 CA ILE A 26 15.692 2.372 0.681 1.00 0.00 C ATOM 389 C ILE A 26 14.868 1.072 0.739 1.00 0.00 C ATOM 390 O ILE A 26 14.737 0.353 -0.242 1.00 0.00 O ATOM 391 CB ILE A 26 17.049 2.248 1.446 1.00 0.00 C ATOM 392 CG1 ILE A 26 17.276 3.299 2.553 1.00 0.00 C ATOM 393 CG2 ILE A 26 18.199 2.326 0.446 1.00 0.00 C ATOM 394 CD1 ILE A 26 18.483 3.133 3.478 1.00 0.00 C ATOM 0 H ILE A 26 15.411 3.996 1.938 1.00 0.00 H new ATOM 0 HA ILE A 26 15.929 2.560 -0.366 1.00 0.00 H new ATOM 0 HB ILE A 26 17.011 1.284 1.954 1.00 0.00 H new ATOM 0 HG12 ILE A 26 17.357 4.274 2.073 1.00 0.00 H new ATOM 0 HG13 ILE A 26 16.382 3.324 3.176 1.00 0.00 H new ATOM 0 HG21 ILE A 26 19.148 2.240 0.975 1.00 0.00 H new ATOM 0 HG22 ILE A 26 18.110 1.513 -0.275 1.00 0.00 H new ATOM 0 HG23 ILE A 26 18.161 3.281 -0.078 1.00 0.00 H new ATOM 0 HD11 ILE A 26 18.503 3.949 4.200 1.00 0.00 H new ATOM 0 HD12 ILE A 26 18.408 2.183 4.007 1.00 0.00 H new ATOM 0 HD13 ILE A 26 19.399 3.148 2.887 1.00 0.00 H new ATOM 406 N ILE A 27 14.237 0.829 1.884 1.00 0.00 N ATOM 407 CA ILE A 27 13.348 -0.301 2.171 1.00 0.00 C ATOM 408 C ILE A 27 11.959 -0.125 1.520 1.00 0.00 C ATOM 409 O ILE A 27 11.349 -1.111 1.098 1.00 0.00 O ATOM 410 CB ILE A 27 13.275 -0.520 3.696 1.00 0.00 C ATOM 411 CG1 ILE A 27 14.567 -1.108 4.310 1.00 0.00 C ATOM 412 CG2 ILE A 27 12.118 -1.438 4.120 1.00 0.00 C ATOM 413 CD1 ILE A 27 15.855 -0.345 3.982 1.00 0.00 C ATOM 0 H ILE A 27 14.336 1.451 2.687 1.00 0.00 H new ATOM 0 HA ILE A 27 13.762 -1.203 1.720 1.00 0.00 H new ATOM 0 HB ILE A 27 13.118 0.489 4.077 1.00 0.00 H new ATOM 0 HG12 ILE A 27 14.451 -1.143 5.393 1.00 0.00 H new ATOM 0 HG13 ILE A 27 14.677 -2.137 3.967 1.00 0.00 H new ATOM 0 HG21 ILE A 27 12.122 -1.551 5.204 1.00 0.00 H new ATOM 0 HG22 ILE A 27 11.171 -0.999 3.805 1.00 0.00 H new ATOM 0 HG23 ILE A 27 12.239 -2.415 3.652 1.00 0.00 H new ATOM 0 HD11 ILE A 27 16.702 -0.838 4.460 1.00 0.00 H new ATOM 0 HD12 ILE A 27 16.005 -0.331 2.902 1.00 0.00 H new ATOM 0 HD13 ILE A 27 15.776 0.678 4.350 1.00 0.00 H new ATOM 425 N GLY A 28 11.415 1.100 1.422 1.00 0.00 N ATOM 426 CA GLY A 28 10.194 1.343 0.641 1.00 0.00 C ATOM 427 C GLY A 28 10.374 0.915 -0.824 1.00 0.00 C ATOM 428 O GLY A 28 9.661 0.049 -1.335 1.00 0.00 O ATOM 0 H GLY A 28 11.800 1.931 1.871 1.00 0.00 H new ATOM 0 HA2 GLY A 28 9.362 0.795 1.083 1.00 0.00 H new ATOM 0 HA3 GLY A 28 9.937 2.401 0.684 1.00 0.00 H new ATOM 432 N ASP A 29 11.404 1.475 -1.463 1.00 0.00 N ATOM 433 CA ASP A 29 11.861 1.172 -2.806 1.00 0.00 C ATOM 434 C ASP A 29 12.240 -0.289 -3.035 1.00 0.00 C ATOM 435 O ASP A 29 11.745 -0.909 -3.975 1.00 0.00 O ATOM 436 CB ASP A 29 12.991 2.134 -3.192 1.00 0.00 C ATOM 437 CG ASP A 29 12.556 3.375 -3.978 1.00 0.00 C ATOM 438 OD1 ASP A 29 13.409 4.085 -4.494 1.00 0.00 O ATOM 439 OD2 ASP A 29 11.229 3.647 -4.063 1.00 0.00 O ATOM 0 H ASP A 29 11.972 2.198 -1.021 1.00 0.00 H new ATOM 0 HA ASP A 29 11.011 1.325 -3.471 1.00 0.00 H new ATOM 0 HB2 ASP A 29 13.495 2.459 -2.282 1.00 0.00 H new ATOM 0 HB3 ASP A 29 13.724 1.587 -3.785 1.00 0.00 H new ATOM 445 N ILE A 30 13.107 -0.853 -2.191 1.00 0.00 N ATOM 446 CA ILE A 30 13.472 -2.256 -2.328 1.00 0.00 C ATOM 447 C ILE A 30 12.225 -3.162 -2.346 1.00 0.00 C ATOM 448 O ILE A 30 12.086 -3.983 -3.247 1.00 0.00 O ATOM 449 CB ILE A 30 14.499 -2.605 -1.244 1.00 0.00 C ATOM 450 CG1 ILE A 30 15.893 -2.022 -1.577 1.00 0.00 C ATOM 451 CG2 ILE A 30 14.594 -4.113 -1.000 1.00 0.00 C ATOM 452 CD1 ILE A 30 16.643 -2.753 -2.695 1.00 0.00 C ATOM 0 H ILE A 30 13.561 -0.365 -1.419 1.00 0.00 H new ATOM 0 HA ILE A 30 13.948 -2.437 -3.292 1.00 0.00 H new ATOM 0 HB ILE A 30 14.144 -2.145 -0.322 1.00 0.00 H new ATOM 0 HG12 ILE A 30 15.776 -0.976 -1.860 1.00 0.00 H new ATOM 0 HG13 ILE A 30 16.505 -2.041 -0.675 1.00 0.00 H new ATOM 0 HG21 ILE A 30 15.334 -4.310 -0.224 1.00 0.00 H new ATOM 0 HG22 ILE A 30 13.623 -4.492 -0.680 1.00 0.00 H new ATOM 0 HG23 ILE A 30 14.893 -4.613 -1.922 1.00 0.00 H new ATOM 0 HD11 ILE A 30 17.609 -2.275 -2.859 1.00 0.00 H new ATOM 0 HD12 ILE A 30 16.797 -3.794 -2.410 1.00 0.00 H new ATOM 0 HD13 ILE A 30 16.057 -2.712 -3.613 1.00 0.00 H new ATOM 464 N ARG A 31 11.276 -2.965 -1.416 1.00 0.00 N ATOM 465 CA ARG A 31 10.032 -3.731 -1.372 1.00 0.00 C ATOM 466 C ARG A 31 9.121 -3.464 -2.587 1.00 0.00 C ATOM 467 O ARG A 31 8.580 -4.400 -3.175 1.00 0.00 O ATOM 468 CB ARG A 31 9.339 -3.506 -0.028 1.00 0.00 C ATOM 469 CG ARG A 31 10.239 -4.037 1.107 1.00 0.00 C ATOM 470 CD ARG A 31 9.665 -3.715 2.482 1.00 0.00 C ATOM 471 NE ARG A 31 9.401 -2.275 2.596 1.00 0.00 N ATOM 472 CZ ARG A 31 8.561 -1.641 3.393 1.00 0.00 C ATOM 473 NH1 ARG A 31 7.856 -2.317 4.269 1.00 0.00 N ATOM 474 NH2 ARG A 31 8.452 -0.333 3.306 1.00 0.00 N ATOM 0 H ARG A 31 11.355 -2.268 -0.675 1.00 0.00 H new ATOM 0 HA ARG A 31 10.274 -4.791 -1.449 1.00 0.00 H new ATOM 0 HB2 ARG A 31 9.139 -2.444 0.118 1.00 0.00 H new ATOM 0 HB3 ARG A 31 8.376 -4.017 -0.013 1.00 0.00 H new ATOM 0 HG2 ARG A 31 10.354 -5.116 1.005 1.00 0.00 H new ATOM 0 HG3 ARG A 31 11.234 -3.600 1.017 1.00 0.00 H new ATOM 0 HD2 ARG A 31 8.743 -4.275 2.640 1.00 0.00 H new ATOM 0 HD3 ARG A 31 10.364 -4.027 3.258 1.00 0.00 H new ATOM 0 HE ARG A 31 9.944 -1.680 1.970 1.00 0.00 H new ATOM 0 HH11 ARG A 31 7.958 -3.330 4.333 1.00 0.00 H new ATOM 0 HH12 ARG A 31 7.206 -1.830 4.886 1.00 0.00 H new ATOM 0 HH21 ARG A 31 9.013 0.182 2.627 1.00 0.00 H new ATOM 0 HH22 ARG A 31 7.806 0.167 3.917 1.00 0.00 H new ATOM 488 N GLN A 32 8.975 -2.194 -2.996 1.00 0.00 N ATOM 489 CA GLN A 32 8.339 -1.814 -4.262 1.00 0.00 C ATOM 490 C GLN A 32 8.920 -2.619 -5.450 1.00 0.00 C ATOM 491 O GLN A 32 8.178 -3.178 -6.259 1.00 0.00 O ATOM 492 CB GLN A 32 8.478 -0.289 -4.456 1.00 0.00 C ATOM 493 CG GLN A 32 7.612 0.293 -5.591 1.00 0.00 C ATOM 494 CD GLN A 32 6.099 0.197 -5.387 1.00 0.00 C ATOM 495 OE1 GLN A 32 5.335 0.165 -6.338 1.00 0.00 O ATOM 496 NE2 GLN A 32 5.610 0.163 -4.159 1.00 0.00 N ATOM 0 H GLN A 32 9.299 -1.396 -2.450 1.00 0.00 H new ATOM 0 HA GLN A 32 7.278 -2.061 -4.227 1.00 0.00 H new ATOM 0 HB2 GLN A 32 8.214 0.209 -3.523 1.00 0.00 H new ATOM 0 HB3 GLN A 32 9.523 -0.055 -4.657 1.00 0.00 H new ATOM 0 HG2 GLN A 32 7.876 1.342 -5.723 1.00 0.00 H new ATOM 0 HG3 GLN A 32 7.868 -0.220 -6.518 1.00 0.00 H new ATOM 0 HE21 GLN A 32 6.241 0.189 -3.358 1.00 0.00 H new ATOM 0 HE22 GLN A 32 4.602 0.110 -4.013 1.00 0.00 H new ATOM 505 N ALA A 33 10.252 -2.745 -5.517 1.00 0.00 N ATOM 506 CA ALA A 33 10.981 -3.414 -6.598 1.00 0.00 C ATOM 507 C ALA A 33 10.932 -4.961 -6.614 1.00 0.00 C ATOM 508 O ALA A 33 11.841 -5.601 -7.142 1.00 0.00 O ATOM 509 CB ALA A 33 12.412 -2.864 -6.636 1.00 0.00 C ATOM 0 H ALA A 33 10.870 -2.372 -4.796 1.00 0.00 H new ATOM 0 HA ALA A 33 10.451 -3.172 -7.519 1.00 0.00 H new ATOM 0 HB1 ALA A 33 12.968 -3.352 -7.436 1.00 0.00 H new ATOM 0 HB2 ALA A 33 12.384 -1.789 -6.817 1.00 0.00 H new ATOM 0 HB3 ALA A 33 12.902 -3.059 -5.682 1.00 0.00 H new ATOM 515 N HIS A 34 9.844 -5.566 -6.113 1.00 0.00 N ATOM 516 CA HIS A 34 9.503 -6.980 -6.286 1.00 0.00 C ATOM 517 C HIS A 34 8.155 -7.161 -7.021 1.00 0.00 C ATOM 518 O HIS A 34 7.609 -8.259 -7.086 1.00 0.00 O ATOM 519 CB HIS A 34 9.579 -7.730 -4.948 1.00 0.00 C ATOM 520 CG HIS A 34 10.972 -7.742 -4.372 1.00 0.00 C ATOM 521 ND1 HIS A 34 11.979 -8.575 -4.837 1.00 0.00 N ATOM 522 CD2 HIS A 34 11.570 -6.955 -3.424 1.00 0.00 C ATOM 523 CE1 HIS A 34 13.094 -8.277 -4.148 1.00 0.00 C ATOM 524 NE2 HIS A 34 12.906 -7.306 -3.255 1.00 0.00 N ATOM 0 H HIS A 34 9.154 -5.062 -5.556 1.00 0.00 H new ATOM 0 HA HIS A 34 10.249 -7.436 -6.937 1.00 0.00 H new ATOM 0 HB2 HIS A 34 8.898 -7.265 -4.235 1.00 0.00 H new ATOM 0 HB3 HIS A 34 9.239 -8.756 -5.090 1.00 0.00 H new ATOM 0 HD2 HIS A 34 11.071 -6.167 -2.880 1.00 0.00 H new ATOM 0 HE1 HIS A 34 14.042 -8.772 -4.302 1.00 0.00 H new ATOM 0 HE2 HIS A 34 13.583 -6.912 -2.601 1.00 0.00 H new ATOM 533 N CYS A 35 7.643 -6.076 -7.618 1.00 0.00 N ATOM 534 CA CYS A 35 6.400 -5.996 -8.371 1.00 0.00 C ATOM 535 C CYS A 35 6.355 -6.921 -9.607 1.00 0.00 C ATOM 536 O CYS A 35 5.342 -7.558 -9.874 1.00 0.00 O ATOM 537 CB CYS A 35 6.199 -4.520 -8.744 1.00 0.00 C ATOM 538 SG CYS A 35 4.514 -4.149 -9.268 1.00 0.00 S ATOM 539 OXT CYS A 35 7.462 -6.980 -10.388 1.00 0.00 O ATOM 0 H CYS A 35 8.123 -5.177 -7.581 1.00 0.00 H new ATOM 0 HA CYS A 35 5.581 -6.359 -7.750 1.00 0.00 H new ATOM 0 HB2 CYS A 35 6.453 -3.897 -7.887 1.00 0.00 H new ATOM 0 HB3 CYS A 35 6.889 -4.256 -9.545 1.00 0.00 H new TER 544 CYS A 35