USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 319 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 26:sc= 0.61 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc=-0.000337 X(o=-0.00034,f=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-0.55) USER MOD Single : A 33 LYS NZ :NH3+ 149:sc= -0.178 (180deg=-1.46!) USER MOD Single : A 36 THR OG1 : rot -55:sc= 0.906 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 36:sc= 0.302 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.575 -23.220 11.096 1.00 0.00 N ATOM 2 CA GLY A 1 9.152 -21.895 10.963 1.00 0.00 C ATOM 3 C GLY A 1 8.389 -21.027 9.982 1.00 0.00 C ATOM 4 O GLY A 1 8.596 -21.117 8.772 1.00 0.00 O ATOM 0 H1 GLY A 1 9.132 -23.774 11.777 1.00 0.00 H new ATOM 0 H2 GLY A 1 7.595 -23.139 11.434 1.00 0.00 H new ATOM 0 H3 GLY A 1 8.584 -23.697 10.172 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.167 -21.409 11.938 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.188 -21.984 10.635 1.00 0.00 H new ATOM 8 N SER A 2 7.504 -20.184 10.504 1.00 0.00 N ATOM 9 CA SER A 2 6.704 -19.299 9.665 1.00 0.00 C ATOM 10 C SER A 2 6.225 -18.086 10.457 1.00 0.00 C ATOM 11 O SER A 2 5.903 -18.191 11.640 1.00 0.00 O ATOM 12 CB SER A 2 5.503 -20.054 9.091 1.00 0.00 C ATOM 13 OG SER A 2 5.863 -20.772 7.923 1.00 0.00 O ATOM 0 H SER A 2 7.323 -20.095 11.504 1.00 0.00 H new ATOM 0 HA SER A 2 7.332 -18.951 8.845 1.00 0.00 H new ATOM 0 HB2 SER A 2 5.111 -20.743 9.839 1.00 0.00 H new ATOM 0 HB3 SER A 2 4.705 -19.350 8.857 1.00 0.00 H new ATOM 0 HG SER A 2 6.821 -20.978 7.948 1.00 0.00 H new ATOM 19 N SER A 3 6.181 -16.935 9.794 1.00 0.00 N ATOM 20 CA SER A 3 5.745 -15.700 10.435 1.00 0.00 C ATOM 21 C SER A 3 4.402 -15.242 9.876 1.00 0.00 C ATOM 22 O SER A 3 3.425 -15.104 10.611 1.00 0.00 O ATOM 23 CB SER A 3 6.793 -14.602 10.240 1.00 0.00 C ATOM 24 OG SER A 3 8.049 -14.997 10.764 1.00 0.00 O ATOM 0 H SER A 3 6.442 -16.832 8.813 1.00 0.00 H new ATOM 0 HA SER A 3 5.627 -15.895 11.501 1.00 0.00 H new ATOM 0 HB2 SER A 3 6.893 -14.375 9.179 1.00 0.00 H new ATOM 0 HB3 SER A 3 6.462 -13.687 10.732 1.00 0.00 H new ATOM 0 HG SER A 3 8.702 -14.279 10.625 1.00 0.00 H new ATOM 30 N GLY A 4 4.362 -15.006 8.568 1.00 0.00 N ATOM 31 CA GLY A 4 3.134 -14.566 7.931 1.00 0.00 C ATOM 32 C GLY A 4 2.615 -13.265 8.510 1.00 0.00 C ATOM 33 O GLY A 4 1.631 -13.256 9.249 1.00 0.00 O ATOM 0 H GLY A 4 5.158 -15.112 7.938 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.307 -14.441 6.862 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.373 -15.339 8.042 1.00 0.00 H new ATOM 37 N SER A 5 3.279 -12.163 8.176 1.00 0.00 N ATOM 38 CA SER A 5 2.882 -10.851 8.672 1.00 0.00 C ATOM 39 C SER A 5 1.363 -10.710 8.681 1.00 0.00 C ATOM 40 O SER A 5 0.778 -10.227 9.650 1.00 0.00 O ATOM 41 CB SER A 5 3.503 -9.748 7.814 1.00 0.00 C ATOM 42 OG SER A 5 4.841 -9.490 8.203 1.00 0.00 O ATOM 0 H SER A 5 4.095 -12.153 7.564 1.00 0.00 H new ATOM 0 HA SER A 5 3.245 -10.752 9.695 1.00 0.00 H new ATOM 0 HB2 SER A 5 3.476 -10.041 6.765 1.00 0.00 H new ATOM 0 HB3 SER A 5 2.912 -8.836 7.905 1.00 0.00 H new ATOM 0 HG SER A 5 5.215 -8.782 7.638 1.00 0.00 H new ATOM 48 N SER A 6 0.729 -11.136 7.592 1.00 0.00 N ATOM 49 CA SER A 6 -0.722 -11.055 7.471 1.00 0.00 C ATOM 50 C SER A 6 -1.324 -12.433 7.219 1.00 0.00 C ATOM 51 O SER A 6 -0.656 -13.331 6.708 1.00 0.00 O ATOM 52 CB SER A 6 -1.107 -10.102 6.338 1.00 0.00 C ATOM 53 OG SER A 6 -0.842 -8.755 6.692 1.00 0.00 O ATOM 0 H SER A 6 1.198 -11.541 6.781 1.00 0.00 H new ATOM 0 HA SER A 6 -1.120 -10.671 8.410 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.551 -10.360 5.437 1.00 0.00 H new ATOM 0 HB3 SER A 6 -2.165 -10.218 6.104 1.00 0.00 H new ATOM 0 HG SER A 6 -1.095 -8.166 5.951 1.00 0.00 H new ATOM 59 N GLY A 7 -2.594 -12.593 7.581 1.00 0.00 N ATOM 60 CA GLY A 7 -3.266 -13.865 7.386 1.00 0.00 C ATOM 61 C GLY A 7 -4.764 -13.708 7.218 1.00 0.00 C ATOM 62 O GLY A 7 -5.254 -13.500 6.108 1.00 0.00 O ATOM 0 H GLY A 7 -3.169 -11.865 8.005 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.854 -14.359 6.506 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.065 -14.513 8.239 1.00 0.00 H new ATOM 66 N THR A 8 -5.496 -13.811 8.323 1.00 0.00 N ATOM 67 CA THR A 8 -6.948 -13.682 8.293 1.00 0.00 C ATOM 68 C THR A 8 -7.370 -12.218 8.276 1.00 0.00 C ATOM 69 O THR A 8 -8.326 -11.829 8.945 1.00 0.00 O ATOM 70 CB THR A 8 -7.598 -14.378 9.504 1.00 0.00 C ATOM 71 OG1 THR A 8 -7.101 -13.809 10.721 1.00 0.00 O ATOM 72 CG2 THR A 8 -7.317 -15.873 9.485 1.00 0.00 C ATOM 0 H THR A 8 -5.107 -13.983 9.250 1.00 0.00 H new ATOM 0 HA THR A 8 -7.290 -14.166 7.378 1.00 0.00 H new ATOM 0 HB THR A 8 -8.676 -14.227 9.446 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.520 -14.256 11.486 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.786 -16.342 10.350 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.723 -16.308 8.572 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.241 -16.041 9.520 1.00 0.00 H new ATOM 80 N GLY A 9 -6.650 -11.408 7.505 1.00 0.00 N ATOM 81 CA GLY A 9 -6.966 -9.995 7.414 1.00 0.00 C ATOM 82 C GLY A 9 -6.821 -9.457 6.005 1.00 0.00 C ATOM 83 O GLY A 9 -5.711 -9.362 5.482 1.00 0.00 O ATOM 0 H GLY A 9 -5.853 -11.706 6.942 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.987 -9.832 7.758 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.311 -9.436 8.082 1.00 0.00 H new ATOM 87 N GLU A 10 -7.945 -9.106 5.388 1.00 0.00 N ATOM 88 CA GLU A 10 -7.937 -8.578 4.029 1.00 0.00 C ATOM 89 C GLU A 10 -8.342 -7.107 4.014 1.00 0.00 C ATOM 90 O GLU A 10 -9.369 -6.730 4.578 1.00 0.00 O ATOM 91 CB GLU A 10 -8.881 -9.387 3.137 1.00 0.00 C ATOM 92 CG GLU A 10 -8.451 -9.436 1.681 1.00 0.00 C ATOM 93 CD GLU A 10 -7.299 -10.393 1.445 1.00 0.00 C ATOM 94 OE1 GLU A 10 -7.253 -11.444 2.119 1.00 0.00 O ATOM 95 OE2 GLU A 10 -6.443 -10.093 0.587 1.00 0.00 O ATOM 0 H GLU A 10 -8.872 -9.178 5.807 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.922 -8.662 3.641 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -8.947 -10.405 3.522 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -9.881 -8.958 3.197 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -9.299 -9.736 1.065 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -8.160 -8.436 1.358 1.00 0.00 H new ATOM 102 N ARG A 11 -7.527 -6.281 3.366 1.00 0.00 N ATOM 103 CA ARG A 11 -7.800 -4.851 3.279 1.00 0.00 C ATOM 104 C ARG A 11 -8.112 -4.443 1.842 1.00 0.00 C ATOM 105 O ARG A 11 -7.671 -5.075 0.882 1.00 0.00 O ATOM 106 CB ARG A 11 -6.605 -4.051 3.800 1.00 0.00 C ATOM 107 CG ARG A 11 -6.292 -4.306 5.265 1.00 0.00 C ATOM 108 CD ARG A 11 -7.286 -3.605 6.177 1.00 0.00 C ATOM 109 NE ARG A 11 -8.560 -4.317 6.249 1.00 0.00 N ATOM 110 CZ ARG A 11 -8.757 -5.397 6.996 1.00 0.00 C ATOM 111 NH1 ARG A 11 -7.770 -5.887 7.733 1.00 0.00 N ATOM 112 NH2 ARG A 11 -9.945 -5.989 7.008 1.00 0.00 N ATOM 0 H ARG A 11 -6.673 -6.577 2.894 1.00 0.00 H new ATOM 0 HA ARG A 11 -8.672 -4.634 3.897 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -5.727 -4.295 3.202 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -6.801 -2.988 3.659 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -6.310 -5.378 5.461 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -5.283 -3.958 5.489 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -6.862 -3.519 7.177 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -7.457 -2.591 5.815 1.00 0.00 H new ATOM 0 HE ARG A 11 -9.341 -3.965 5.695 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -6.856 -5.434 7.727 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -7.925 -6.717 8.306 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -10.707 -5.614 6.443 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -10.096 -6.819 7.582 1.00 0.00 H new ATOM 126 N PRO A 12 -8.891 -3.362 1.690 1.00 0.00 N ATOM 127 CA PRO A 12 -9.279 -2.846 0.374 1.00 0.00 C ATOM 128 C PRO A 12 -8.105 -2.226 -0.375 1.00 0.00 C ATOM 129 O PRO A 12 -7.878 -2.524 -1.549 1.00 0.00 O ATOM 130 CB PRO A 12 -10.325 -1.778 0.707 1.00 0.00 C ATOM 131 CG PRO A 12 -9.994 -1.344 2.093 1.00 0.00 C ATOM 132 CD PRO A 12 -9.452 -2.560 2.790 1.00 0.00 C ATOM 0 HA PRO A 12 -9.648 -3.635 -0.281 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.275 -0.943 0.008 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.336 -2.182 0.649 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.259 -0.539 2.085 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.878 -0.963 2.604 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.691 -2.296 3.524 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.235 -3.100 3.323 1.00 0.00 H new ATOM 140 N TYR A 13 -7.361 -1.365 0.309 1.00 0.00 N ATOM 141 CA TYR A 13 -6.210 -0.702 -0.294 1.00 0.00 C ATOM 142 C TYR A 13 -4.921 -1.455 0.021 1.00 0.00 C ATOM 143 O TYR A 13 -4.802 -2.094 1.067 1.00 0.00 O ATOM 144 CB TYR A 13 -6.107 0.740 0.206 1.00 0.00 C ATOM 145 CG TYR A 13 -7.427 1.477 0.209 1.00 0.00 C ATOM 146 CD1 TYR A 13 -7.881 2.134 -0.928 1.00 0.00 C ATOM 147 CD2 TYR A 13 -8.221 1.516 1.349 1.00 0.00 C ATOM 148 CE1 TYR A 13 -9.087 2.808 -0.930 1.00 0.00 C ATOM 149 CE2 TYR A 13 -9.428 2.187 1.356 1.00 0.00 C ATOM 150 CZ TYR A 13 -9.857 2.832 0.214 1.00 0.00 C ATOM 151 OH TYR A 13 -11.059 3.502 0.218 1.00 0.00 O ATOM 0 H TYR A 13 -7.534 -1.109 1.281 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.351 -0.696 -1.375 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.700 0.737 1.217 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.399 1.283 -0.420 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.281 2.118 -1.826 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.888 1.013 2.245 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.425 3.313 -1.823 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.033 2.207 2.250 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.476 3.420 1.101 1.00 0.00 H new ATOM 161 N ILE A 14 -3.959 -1.374 -0.891 1.00 0.00 N ATOM 162 CA ILE A 14 -2.678 -2.045 -0.712 1.00 0.00 C ATOM 163 C ILE A 14 -1.542 -1.238 -1.332 1.00 0.00 C ATOM 164 O ILE A 14 -1.656 -0.747 -2.455 1.00 0.00 O ATOM 165 CB ILE A 14 -2.689 -3.455 -1.332 1.00 0.00 C ATOM 166 CG1 ILE A 14 -3.787 -4.308 -0.693 1.00 0.00 C ATOM 167 CG2 ILE A 14 -1.331 -4.118 -1.164 1.00 0.00 C ATOM 168 CD1 ILE A 14 -5.174 -3.994 -1.210 1.00 0.00 C ATOM 0 H ILE A 14 -4.042 -0.850 -1.762 1.00 0.00 H new ATOM 0 HA ILE A 14 -2.515 -2.131 0.362 1.00 0.00 H new ATOM 0 HB ILE A 14 -2.898 -3.366 -2.398 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -3.570 -5.361 -0.875 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -3.768 -4.160 0.387 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -1.355 -5.114 -1.607 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -0.569 -3.518 -1.661 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -1.094 -4.199 -0.103 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -5.901 -4.636 -0.713 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -5.411 -2.950 -1.004 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -5.210 -4.169 -2.285 1.00 0.00 H new ATOM 180 N CYS A 15 -0.445 -1.107 -0.594 1.00 0.00 N ATOM 181 CA CYS A 15 0.713 -0.361 -1.070 1.00 0.00 C ATOM 182 C CYS A 15 1.511 -1.182 -2.079 1.00 0.00 C ATOM 183 O CYS A 15 1.659 -2.396 -1.932 1.00 0.00 O ATOM 184 CB CYS A 15 1.610 0.035 0.104 1.00 0.00 C ATOM 185 SG CYS A 15 3.161 0.855 -0.387 1.00 0.00 S ATOM 0 H CYS A 15 -0.334 -1.508 0.337 1.00 0.00 H new ATOM 0 HA CYS A 15 0.354 0.542 -1.564 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.053 0.700 0.764 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.851 -0.858 0.681 1.00 0.00 H new ATOM 190 N THR A 16 2.025 -0.512 -3.106 1.00 0.00 N ATOM 191 CA THR A 16 2.806 -1.178 -4.140 1.00 0.00 C ATOM 192 C THR A 16 4.296 -0.909 -3.961 1.00 0.00 C ATOM 193 O THR A 16 5.136 -1.644 -4.480 1.00 0.00 O ATOM 194 CB THR A 16 2.379 -0.722 -5.548 1.00 0.00 C ATOM 195 OG1 THR A 16 2.426 0.706 -5.636 1.00 0.00 O ATOM 196 CG2 THR A 16 0.975 -1.210 -5.872 1.00 0.00 C ATOM 0 H THR A 16 1.914 0.493 -3.243 1.00 0.00 H new ATOM 0 HA THR A 16 2.617 -2.247 -4.040 1.00 0.00 H new ATOM 0 HB THR A 16 3.072 -1.152 -6.271 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.155 0.987 -6.535 1.00 0.00 H new ATOM 0 HG21 THR A 16 0.695 -0.876 -6.871 1.00 0.00 H new ATOM 0 HG22 THR A 16 0.950 -2.299 -5.833 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.272 -0.805 -5.144 1.00 0.00 H new ATOM 204 N VAL A 17 4.618 0.148 -3.223 1.00 0.00 N ATOM 205 CA VAL A 17 6.008 0.513 -2.974 1.00 0.00 C ATOM 206 C VAL A 17 6.732 -0.582 -2.199 1.00 0.00 C ATOM 207 O VAL A 17 7.840 -0.982 -2.558 1.00 0.00 O ATOM 208 CB VAL A 17 6.110 1.835 -2.190 1.00 0.00 C ATOM 209 CG1 VAL A 17 7.566 2.212 -1.966 1.00 0.00 C ATOM 210 CG2 VAL A 17 5.369 2.945 -2.921 1.00 0.00 C ATOM 0 H VAL A 17 3.935 0.767 -2.787 1.00 0.00 H new ATOM 0 HA VAL A 17 6.482 0.640 -3.948 1.00 0.00 H new ATOM 0 HB VAL A 17 5.642 1.697 -1.215 1.00 0.00 H new ATOM 0 HG11 VAL A 17 7.618 3.148 -1.411 1.00 0.00 H new ATOM 0 HG12 VAL A 17 8.062 1.425 -1.398 1.00 0.00 H new ATOM 0 HG13 VAL A 17 8.063 2.333 -2.929 1.00 0.00 H new ATOM 0 HG21 VAL A 17 5.451 3.872 -2.354 1.00 0.00 H new ATOM 0 HG22 VAL A 17 5.806 3.085 -3.910 1.00 0.00 H new ATOM 0 HG23 VAL A 17 4.318 2.674 -3.024 1.00 0.00 H new ATOM 220 N CYS A 18 6.100 -1.063 -1.134 1.00 0.00 N ATOM 221 CA CYS A 18 6.683 -2.112 -0.307 1.00 0.00 C ATOM 222 C CYS A 18 5.807 -3.361 -0.314 1.00 0.00 C ATOM 223 O CYS A 18 6.301 -4.479 -0.459 1.00 0.00 O ATOM 224 CB CYS A 18 6.870 -1.615 1.128 1.00 0.00 C ATOM 225 SG CYS A 18 5.321 -1.126 1.953 1.00 0.00 S ATOM 0 H CYS A 18 5.183 -0.742 -0.823 1.00 0.00 H new ATOM 0 HA CYS A 18 7.656 -2.370 -0.725 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.349 -2.400 1.713 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.550 -0.763 1.120 1.00 0.00 H new ATOM 230 N GLY A 19 4.501 -3.162 -0.156 1.00 0.00 N ATOM 231 CA GLY A 19 3.576 -4.281 -0.147 1.00 0.00 C ATOM 232 C GLY A 19 2.865 -4.435 1.183 1.00 0.00 C ATOM 233 O GLY A 19 3.102 -5.396 1.914 1.00 0.00 O ATOM 0 H GLY A 19 4.068 -2.247 -0.034 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.837 -4.144 -0.937 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.119 -5.199 -0.374 1.00 0.00 H new ATOM 237 N LYS A 20 1.992 -3.484 1.498 1.00 0.00 N ATOM 238 CA LYS A 20 1.244 -3.517 2.749 1.00 0.00 C ATOM 239 C LYS A 20 -0.255 -3.410 2.489 1.00 0.00 C ATOM 240 O LYS A 20 -0.696 -3.400 1.340 1.00 0.00 O ATOM 241 CB LYS A 20 1.695 -2.378 3.667 1.00 0.00 C ATOM 242 CG LYS A 20 2.826 -2.765 4.605 1.00 0.00 C ATOM 243 CD LYS A 20 3.033 -1.720 5.688 1.00 0.00 C ATOM 244 CE LYS A 20 3.615 -2.336 6.952 1.00 0.00 C ATOM 245 NZ LYS A 20 2.550 -2.797 7.885 1.00 0.00 N ATOM 0 H LYS A 20 1.785 -2.681 0.904 1.00 0.00 H new ATOM 0 HA LYS A 20 1.444 -4.471 3.238 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.014 -1.534 3.055 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.844 -2.040 4.258 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.605 -3.728 5.065 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.747 -2.887 4.035 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.701 -0.941 5.321 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.082 -1.241 5.920 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.253 -3.178 6.685 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.247 -1.604 7.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.987 -3.210 8.733 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.956 -1.989 8.160 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.962 -3.514 7.414 1.00 0.00 H new ATOM 259 N ALA A 21 -1.033 -3.329 3.564 1.00 0.00 N ATOM 260 CA ALA A 21 -2.482 -3.220 3.451 1.00 0.00 C ATOM 261 C ALA A 21 -3.041 -2.245 4.482 1.00 0.00 C ATOM 262 O ALA A 21 -2.611 -2.232 5.635 1.00 0.00 O ATOM 263 CB ALA A 21 -3.129 -4.588 3.611 1.00 0.00 C ATOM 0 H ALA A 21 -0.684 -3.337 4.522 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.716 -2.834 2.459 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.211 -4.491 3.524 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.761 -5.258 2.834 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.879 -4.997 4.590 1.00 0.00 H new ATOM 269 N PHE A 22 -4.001 -1.429 4.059 1.00 0.00 N ATOM 270 CA PHE A 22 -4.618 -0.449 4.945 1.00 0.00 C ATOM 271 C PHE A 22 -6.121 -0.361 4.697 1.00 0.00 C ATOM 272 O PHE A 22 -6.575 -0.379 3.552 1.00 0.00 O ATOM 273 CB PHE A 22 -3.975 0.925 4.746 1.00 0.00 C ATOM 274 CG PHE A 22 -2.476 0.907 4.852 1.00 0.00 C ATOM 275 CD1 PHE A 22 -1.696 0.552 3.763 1.00 0.00 C ATOM 276 CD2 PHE A 22 -1.848 1.245 6.040 1.00 0.00 C ATOM 277 CE1 PHE A 22 -0.318 0.533 3.858 1.00 0.00 C ATOM 278 CE2 PHE A 22 -0.470 1.229 6.141 1.00 0.00 C ATOM 279 CZ PHE A 22 0.296 0.873 5.048 1.00 0.00 C ATOM 0 H PHE A 22 -4.369 -1.427 3.108 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.456 -0.773 5.973 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.257 1.311 3.766 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.375 1.616 5.488 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.171 0.287 2.830 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.443 1.524 6.897 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.279 0.253 3.003 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.007 1.494 7.073 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.373 0.860 5.124 1.00 0.00 H new ATOM 289 N THR A 23 -6.888 -0.265 5.778 1.00 0.00 N ATOM 290 CA THR A 23 -8.340 -0.175 5.679 1.00 0.00 C ATOM 291 C THR A 23 -8.769 1.160 5.081 1.00 0.00 C ATOM 292 O THR A 23 -9.603 1.206 4.177 1.00 0.00 O ATOM 293 CB THR A 23 -9.008 -0.347 7.056 1.00 0.00 C ATOM 294 OG1 THR A 23 -10.431 -0.252 6.925 1.00 0.00 O ATOM 295 CG2 THR A 23 -8.513 0.708 8.033 1.00 0.00 C ATOM 0 H THR A 23 -6.528 -0.248 6.732 1.00 0.00 H new ATOM 0 HA THR A 23 -8.663 -0.983 5.023 1.00 0.00 H new ATOM 0 HB THR A 23 -8.743 -1.331 7.443 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.849 -0.364 7.804 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.999 0.566 8.998 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.434 0.615 8.153 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.751 1.700 7.649 1.00 0.00 H new ATOM 303 N ASP A 24 -8.193 2.243 5.591 1.00 0.00 N ATOM 304 CA ASP A 24 -8.515 3.580 5.105 1.00 0.00 C ATOM 305 C ASP A 24 -7.441 4.083 4.146 1.00 0.00 C ATOM 306 O ASP A 24 -6.248 4.010 4.441 1.00 0.00 O ATOM 307 CB ASP A 24 -8.664 4.550 6.279 1.00 0.00 C ATOM 308 CG ASP A 24 -9.344 5.844 5.878 1.00 0.00 C ATOM 309 OD1 ASP A 24 -9.070 6.337 4.764 1.00 0.00 O ATOM 310 OD2 ASP A 24 -10.149 6.364 6.678 1.00 0.00 O ATOM 0 H ASP A 24 -7.501 2.222 6.340 1.00 0.00 H new ATOM 0 HA ASP A 24 -9.461 3.526 4.566 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -9.239 4.071 7.071 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -7.679 4.773 6.690 1.00 0.00 H new ATOM 315 N ARG A 25 -7.873 4.592 2.997 1.00 0.00 N ATOM 316 CA ARG A 25 -6.948 5.105 1.993 1.00 0.00 C ATOM 317 C ARG A 25 -5.944 6.068 2.621 1.00 0.00 C ATOM 318 O ARG A 25 -4.755 6.035 2.303 1.00 0.00 O ATOM 319 CB ARG A 25 -7.716 5.810 0.874 1.00 0.00 C ATOM 320 CG ARG A 25 -6.825 6.594 -0.076 1.00 0.00 C ATOM 321 CD ARG A 25 -6.038 5.671 -0.992 1.00 0.00 C ATOM 322 NE ARG A 25 -5.369 6.403 -2.063 1.00 0.00 N ATOM 323 CZ ARG A 25 -5.020 5.855 -3.222 1.00 0.00 C ATOM 324 NH1 ARG A 25 -5.276 4.575 -3.457 1.00 0.00 N ATOM 325 NH2 ARG A 25 -4.413 6.586 -4.148 1.00 0.00 N ATOM 0 H ARG A 25 -8.857 4.660 2.738 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.402 4.260 1.573 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -8.275 5.067 0.305 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -8.446 6.488 1.317 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -7.436 7.269 -0.676 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -6.135 7.213 0.498 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -5.297 5.126 -0.407 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -6.710 4.930 -1.424 1.00 0.00 H new ATOM 0 HE ARG A 25 -5.158 7.390 -1.913 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -5.742 4.009 -2.747 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -5.007 4.156 -4.347 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -4.213 7.570 -3.971 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -4.146 6.163 -5.037 1.00 0.00 H new ATOM 339 N SER A 26 -6.431 6.925 3.513 1.00 0.00 N ATOM 340 CA SER A 26 -5.578 7.900 4.181 1.00 0.00 C ATOM 341 C SER A 26 -4.360 7.221 4.801 1.00 0.00 C ATOM 342 O SER A 26 -3.224 7.642 4.584 1.00 0.00 O ATOM 343 CB SER A 26 -6.366 8.643 5.262 1.00 0.00 C ATOM 344 OG SER A 26 -7.515 9.268 4.716 1.00 0.00 O ATOM 0 H SER A 26 -7.412 6.964 3.790 1.00 0.00 H new ATOM 0 HA SER A 26 -5.234 8.616 3.435 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.665 7.945 6.044 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.729 9.393 5.731 1.00 0.00 H new ATOM 0 HG SER A 26 -8.002 9.735 5.427 1.00 0.00 H new ATOM 350 N ASN A 27 -4.606 6.168 5.573 1.00 0.00 N ATOM 351 CA ASN A 27 -3.530 5.430 6.225 1.00 0.00 C ATOM 352 C ASN A 27 -2.486 4.978 5.209 1.00 0.00 C ATOM 353 O ASN A 27 -1.304 4.851 5.530 1.00 0.00 O ATOM 354 CB ASN A 27 -4.093 4.218 6.969 1.00 0.00 C ATOM 355 CG ASN A 27 -4.473 4.543 8.401 1.00 0.00 C ATOM 356 OD1 ASN A 27 -3.826 4.088 9.345 1.00 0.00 O ATOM 357 ND2 ASN A 27 -5.526 5.333 8.568 1.00 0.00 N ATOM 0 H ASN A 27 -5.541 5.806 5.763 1.00 0.00 H new ATOM 0 HA ASN A 27 -3.049 6.096 6.941 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.970 3.845 6.439 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.354 3.417 6.965 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -5.829 5.587 9.508 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -6.032 5.687 7.756 1.00 0.00 H new ATOM 364 N LEU A 28 -2.931 4.737 3.980 1.00 0.00 N ATOM 365 CA LEU A 28 -2.036 4.300 2.915 1.00 0.00 C ATOM 366 C LEU A 28 -1.249 5.477 2.347 1.00 0.00 C ATOM 367 O LEU A 28 -0.048 5.369 2.095 1.00 0.00 O ATOM 368 CB LEU A 28 -2.832 3.619 1.800 1.00 0.00 C ATOM 369 CG LEU A 28 -2.053 3.283 0.528 1.00 0.00 C ATOM 370 CD1 LEU A 28 -0.992 2.231 0.814 1.00 0.00 C ATOM 371 CD2 LEU A 28 -2.998 2.806 -0.565 1.00 0.00 C ATOM 0 H LEU A 28 -3.906 4.837 3.697 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.330 3.585 3.338 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.257 2.697 2.196 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.667 4.265 1.530 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.554 4.188 0.181 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.448 2.005 -0.103 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.298 2.609 1.564 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.469 1.324 1.186 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.427 2.571 -1.463 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.525 1.914 -0.227 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.720 3.591 -0.789 1.00 0.00 H new ATOM 383 N ILE A 29 -1.932 6.599 2.150 1.00 0.00 N ATOM 384 CA ILE A 29 -1.296 7.796 1.616 1.00 0.00 C ATOM 385 C ILE A 29 -0.241 8.334 2.577 1.00 0.00 C ATOM 386 O ILE A 29 0.809 8.819 2.156 1.00 0.00 O ATOM 387 CB ILE A 29 -2.328 8.904 1.333 1.00 0.00 C ATOM 388 CG1 ILE A 29 -3.442 8.374 0.427 1.00 0.00 C ATOM 389 CG2 ILE A 29 -1.651 10.110 0.699 1.00 0.00 C ATOM 390 CD1 ILE A 29 -4.724 9.172 0.516 1.00 0.00 C ATOM 0 H ILE A 29 -2.926 6.704 2.352 1.00 0.00 H new ATOM 0 HA ILE A 29 -0.818 7.508 0.680 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.772 9.217 2.278 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.092 8.378 -0.605 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -3.650 7.337 0.689 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.394 10.884 0.505 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -0.890 10.498 1.376 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.183 9.813 -0.240 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.469 8.740 -0.152 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.097 9.148 1.540 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.531 10.204 0.225 1.00 0.00 H new ATOM 402 N LYS A 30 -0.527 8.243 3.871 1.00 0.00 N ATOM 403 CA LYS A 30 0.398 8.717 4.894 1.00 0.00 C ATOM 404 C LYS A 30 1.549 7.734 5.084 1.00 0.00 C ATOM 405 O LYS A 30 2.639 8.115 5.514 1.00 0.00 O ATOM 406 CB LYS A 30 -0.338 8.919 6.221 1.00 0.00 C ATOM 407 CG LYS A 30 -0.432 7.658 7.063 1.00 0.00 C ATOM 408 CD LYS A 30 -1.181 7.909 8.361 1.00 0.00 C ATOM 409 CE LYS A 30 -0.976 6.773 9.351 1.00 0.00 C ATOM 410 NZ LYS A 30 0.230 6.985 10.198 1.00 0.00 N ATOM 0 H LYS A 30 -1.392 7.845 4.237 1.00 0.00 H new ATOM 0 HA LYS A 30 0.809 9.671 4.564 1.00 0.00 H new ATOM 0 HB2 LYS A 30 0.172 9.692 6.796 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.344 9.285 6.017 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -0.938 6.877 6.495 1.00 0.00 H new ATOM 0 HG3 LYS A 30 0.570 7.292 7.285 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -0.840 8.845 8.804 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -2.245 8.024 8.152 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -1.856 6.684 9.988 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -0.878 5.832 8.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 0.334 6.189 10.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 1.073 7.045 9.592 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 0.126 7.870 10.735 1.00 0.00 H new ATOM 424 N HIS A 31 1.302 6.469 4.760 1.00 0.00 N ATOM 425 CA HIS A 31 2.319 5.433 4.893 1.00 0.00 C ATOM 426 C HIS A 31 3.339 5.524 3.761 1.00 0.00 C ATOM 427 O HIS A 31 4.543 5.412 3.989 1.00 0.00 O ATOM 428 CB HIS A 31 1.670 4.049 4.899 1.00 0.00 C ATOM 429 CG HIS A 31 2.569 2.963 4.394 1.00 0.00 C ATOM 430 ND1 HIS A 31 3.476 2.303 5.196 1.00 0.00 N ATOM 431 CD2 HIS A 31 2.697 2.421 3.160 1.00 0.00 C ATOM 432 CE1 HIS A 31 4.123 1.403 4.478 1.00 0.00 C ATOM 433 NE2 HIS A 31 3.669 1.454 3.239 1.00 0.00 N ATOM 0 H HIS A 31 0.406 6.137 4.403 1.00 0.00 H new ATOM 0 HA HIS A 31 2.837 5.587 5.839 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.358 3.808 5.915 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.769 4.077 4.287 1.00 0.00 H new ATOM 0 HD1 HIS A 31 3.624 2.482 6.189 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.139 2.698 2.278 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.892 0.738 4.842 1.00 0.00 H new ATOM 441 N GLN A 32 2.848 5.727 2.543 1.00 0.00 N ATOM 442 CA GLN A 32 3.717 5.831 1.377 1.00 0.00 C ATOM 443 C GLN A 32 4.768 6.918 1.577 1.00 0.00 C ATOM 444 O GLN A 32 5.778 6.956 0.875 1.00 0.00 O ATOM 445 CB GLN A 32 2.891 6.129 0.124 1.00 0.00 C ATOM 446 CG GLN A 32 2.275 4.891 -0.507 1.00 0.00 C ATOM 447 CD GLN A 32 1.689 5.165 -1.878 1.00 0.00 C ATOM 448 OE1 GLN A 32 1.395 6.310 -2.223 1.00 0.00 O ATOM 449 NE2 GLN A 32 1.517 4.112 -2.669 1.00 0.00 N ATOM 0 H GLN A 32 1.853 5.823 2.338 1.00 0.00 H new ATOM 0 HA GLN A 32 4.227 4.876 1.249 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.096 6.829 0.381 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.526 6.623 -0.611 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.035 4.114 -0.589 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.494 4.505 0.147 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.775 3.181 -2.342 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.127 4.234 -3.604 1.00 0.00 H new ATOM 458 N LYS A 33 4.524 7.800 2.541 1.00 0.00 N ATOM 459 CA LYS A 33 5.450 8.887 2.835 1.00 0.00 C ATOM 460 C LYS A 33 6.786 8.345 3.332 1.00 0.00 C ATOM 461 O LYS A 33 7.820 8.999 3.196 1.00 0.00 O ATOM 462 CB LYS A 33 4.847 9.827 3.882 1.00 0.00 C ATOM 463 CG LYS A 33 3.633 10.592 3.386 1.00 0.00 C ATOM 464 CD LYS A 33 3.361 11.821 4.237 1.00 0.00 C ATOM 465 CE LYS A 33 2.243 12.669 3.651 1.00 0.00 C ATOM 466 NZ LYS A 33 0.902 12.212 4.109 1.00 0.00 N ATOM 0 H LYS A 33 3.693 7.783 3.132 1.00 0.00 H new ATOM 0 HA LYS A 33 5.624 9.442 1.913 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.566 9.246 4.760 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.609 10.538 4.201 1.00 0.00 H new ATOM 0 HG2 LYS A 33 3.790 10.893 2.350 1.00 0.00 H new ATOM 0 HG3 LYS A 33 2.760 9.939 3.399 1.00 0.00 H new ATOM 0 HD2 LYS A 33 3.094 11.513 5.248 1.00 0.00 H new ATOM 0 HD3 LYS A 33 4.269 12.419 4.316 1.00 0.00 H new ATOM 0 HE2 LYS A 33 2.389 13.711 3.937 1.00 0.00 H new ATOM 0 HE3 LYS A 33 2.288 12.628 2.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 0.256 13.026 4.159 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 0.526 11.512 3.438 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 0.986 11.778 5.050 1.00 0.00 H new ATOM 480 N ILE A 34 6.756 7.147 3.907 1.00 0.00 N ATOM 481 CA ILE A 34 7.966 6.517 4.421 1.00 0.00 C ATOM 482 C ILE A 34 8.927 6.168 3.290 1.00 0.00 C ATOM 483 O ILE A 34 10.140 6.100 3.491 1.00 0.00 O ATOM 484 CB ILE A 34 7.640 5.239 5.216 1.00 0.00 C ATOM 485 CG1 ILE A 34 7.386 4.070 4.262 1.00 0.00 C ATOM 486 CG2 ILE A 34 6.435 5.467 6.116 1.00 0.00 C ATOM 487 CD1 ILE A 34 7.123 2.759 4.969 1.00 0.00 C ATOM 0 H ILE A 34 5.908 6.594 4.028 1.00 0.00 H new ATOM 0 HA ILE A 34 8.440 7.239 5.087 1.00 0.00 H new ATOM 0 HB ILE A 34 8.496 4.992 5.844 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.533 4.309 3.627 1.00 0.00 H new ATOM 0 HG13 ILE A 34 8.249 3.953 3.606 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.218 4.554 6.671 1.00 0.00 H new ATOM 0 HG22 ILE A 34 6.651 6.274 6.816 1.00 0.00 H new ATOM 0 HG23 ILE A 34 5.572 5.736 5.507 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.952 1.976 4.231 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.985 2.497 5.583 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.243 2.858 5.604 1.00 0.00 H new ATOM 499 N HIS A 35 8.378 5.950 2.100 1.00 0.00 N ATOM 500 CA HIS A 35 9.187 5.611 0.935 1.00 0.00 C ATOM 501 C HIS A 35 9.713 6.870 0.253 1.00 0.00 C ATOM 502 O HIS A 35 10.594 6.803 -0.605 1.00 0.00 O ATOM 503 CB HIS A 35 8.369 4.783 -0.057 1.00 0.00 C ATOM 504 CG HIS A 35 7.645 3.635 0.574 1.00 0.00 C ATOM 505 ND1 HIS A 35 8.282 2.655 1.306 1.00 0.00 N ATOM 506 CD2 HIS A 35 6.330 3.313 0.582 1.00 0.00 C ATOM 507 CE1 HIS A 35 7.391 1.779 1.736 1.00 0.00 C ATOM 508 NE2 HIS A 35 6.198 2.156 1.310 1.00 0.00 N ATOM 0 H HIS A 35 7.376 6.002 1.917 1.00 0.00 H new ATOM 0 HA HIS A 35 10.038 5.021 1.274 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.645 5.432 -0.549 1.00 0.00 H new ATOM 0 HB3 HIS A 35 9.033 4.401 -0.833 1.00 0.00 H new ATOM 0 HD1 HIS A 35 9.285 2.613 1.487 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.533 3.864 0.105 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.602 0.904 2.334 1.00 0.00 H new ATOM 516 N THR A 36 9.167 8.019 0.639 1.00 0.00 N ATOM 517 CA THR A 36 9.579 9.293 0.065 1.00 0.00 C ATOM 518 C THR A 36 10.686 9.937 0.892 1.00 0.00 C ATOM 519 O THR A 36 10.666 11.141 1.144 1.00 0.00 O ATOM 520 CB THR A 36 8.395 10.273 -0.038 1.00 0.00 C ATOM 521 OG1 THR A 36 8.180 10.916 1.223 1.00 0.00 O ATOM 522 CG2 THR A 36 7.128 9.547 -0.465 1.00 0.00 C ATOM 0 H THR A 36 8.437 8.093 1.348 1.00 0.00 H new ATOM 0 HA THR A 36 9.954 9.081 -0.936 1.00 0.00 H new ATOM 0 HB THR A 36 8.637 11.023 -0.791 1.00 0.00 H new ATOM 0 HG1 THR A 36 8.052 10.238 1.918 1.00 0.00 H new ATOM 0 HG21 THR A 36 6.305 10.259 -0.531 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.285 9.083 -1.439 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.884 8.778 0.268 1.00 0.00 H new ATOM 530 N GLY A 37 11.653 9.126 1.311 1.00 0.00 N ATOM 531 CA GLY A 37 12.756 9.636 2.105 1.00 0.00 C ATOM 532 C GLY A 37 13.588 10.656 1.354 1.00 0.00 C ATOM 533 O GLY A 37 13.889 10.473 0.175 1.00 0.00 O ATOM 0 H GLY A 37 11.692 8.126 1.115 1.00 0.00 H new ATOM 0 HA2 GLY A 37 12.365 10.090 3.015 1.00 0.00 H new ATOM 0 HA3 GLY A 37 13.393 8.806 2.411 1.00 0.00 H new ATOM 537 N GLU A 38 13.959 11.734 2.038 1.00 0.00 N ATOM 538 CA GLU A 38 14.760 12.788 1.426 1.00 0.00 C ATOM 539 C GLU A 38 16.218 12.686 1.863 1.00 0.00 C ATOM 540 O GLU A 38 16.525 12.705 3.055 1.00 0.00 O ATOM 541 CB GLU A 38 14.200 14.163 1.796 1.00 0.00 C ATOM 542 CG GLU A 38 12.983 14.565 0.979 1.00 0.00 C ATOM 543 CD GLU A 38 12.266 15.770 1.555 1.00 0.00 C ATOM 544 OE1 GLU A 38 11.615 15.624 2.612 1.00 0.00 O ATOM 545 OE2 GLU A 38 12.355 16.859 0.951 1.00 0.00 O ATOM 0 H GLU A 38 13.718 11.900 3.015 1.00 0.00 H new ATOM 0 HA GLU A 38 14.714 12.663 0.344 1.00 0.00 H new ATOM 0 HB2 GLU A 38 13.934 14.165 2.853 1.00 0.00 H new ATOM 0 HB3 GLU A 38 14.981 14.912 1.662 1.00 0.00 H new ATOM 0 HG2 GLU A 38 13.293 14.785 -0.043 1.00 0.00 H new ATOM 0 HG3 GLU A 38 12.290 13.725 0.928 1.00 0.00 H new ATOM 552 N LYS A 39 17.115 12.577 0.888 1.00 0.00 N ATOM 553 CA LYS A 39 18.542 12.472 1.169 1.00 0.00 C ATOM 554 C LYS A 39 19.202 13.847 1.149 1.00 0.00 C ATOM 555 O LYS A 39 18.963 14.664 0.260 1.00 0.00 O ATOM 556 CB LYS A 39 19.218 11.555 0.147 1.00 0.00 C ATOM 557 CG LYS A 39 20.559 11.012 0.610 1.00 0.00 C ATOM 558 CD LYS A 39 20.394 10.002 1.733 1.00 0.00 C ATOM 559 CE LYS A 39 21.736 9.610 2.331 1.00 0.00 C ATOM 560 NZ LYS A 39 22.532 8.763 1.400 1.00 0.00 N ATOM 0 H LYS A 39 16.878 12.559 -0.104 1.00 0.00 H new ATOM 0 HA LYS A 39 18.661 12.045 2.165 1.00 0.00 H new ATOM 0 HB2 LYS A 39 18.554 10.719 -0.074 1.00 0.00 H new ATOM 0 HB3 LYS A 39 19.360 12.104 -0.784 1.00 0.00 H new ATOM 0 HG2 LYS A 39 21.072 10.543 -0.230 1.00 0.00 H new ATOM 0 HG3 LYS A 39 21.188 11.835 0.949 1.00 0.00 H new ATOM 0 HD2 LYS A 39 19.757 10.422 2.511 1.00 0.00 H new ATOM 0 HD3 LYS A 39 19.890 9.113 1.353 1.00 0.00 H new ATOM 0 HE2 LYS A 39 22.301 10.509 2.577 1.00 0.00 H new ATOM 0 HE3 LYS A 39 21.574 9.071 3.264 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 23.440 8.517 1.844 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 22.004 7.893 1.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 22.709 9.287 0.519 1.00 0.00 H new ATOM 574 N PRO A 40 20.055 14.109 2.150 1.00 0.00 N ATOM 575 CA PRO A 40 20.769 15.384 2.269 1.00 0.00 C ATOM 576 C PRO A 40 21.831 15.556 1.188 1.00 0.00 C ATOM 577 O PRO A 40 22.518 16.576 1.136 1.00 0.00 O ATOM 578 CB PRO A 40 21.421 15.298 3.651 1.00 0.00 C ATOM 579 CG PRO A 40 21.564 13.839 3.913 1.00 0.00 C ATOM 580 CD PRO A 40 20.389 13.181 3.244 1.00 0.00 C ATOM 0 HA PRO A 40 20.102 16.238 2.150 1.00 0.00 H new ATOM 0 HB2 PRO A 40 22.389 15.799 3.664 1.00 0.00 H new ATOM 0 HB3 PRO A 40 20.804 15.778 4.410 1.00 0.00 H new ATOM 0 HG2 PRO A 40 22.504 13.461 3.511 1.00 0.00 H new ATOM 0 HG3 PRO A 40 21.569 13.633 4.983 1.00 0.00 H new ATOM 0 HD2 PRO A 40 20.644 12.191 2.867 1.00 0.00 H new ATOM 0 HD3 PRO A 40 19.554 13.054 3.933 1.00 0.00 H new ATOM 588 N SER A 41 21.962 14.551 0.328 1.00 0.00 N ATOM 589 CA SER A 41 22.943 14.590 -0.750 1.00 0.00 C ATOM 590 C SER A 41 22.693 15.781 -1.670 1.00 0.00 C ATOM 591 O SER A 41 21.751 16.548 -1.470 1.00 0.00 O ATOM 592 CB SER A 41 22.899 13.291 -1.556 1.00 0.00 C ATOM 593 OG SER A 41 23.383 12.200 -0.791 1.00 0.00 O ATOM 0 H SER A 41 21.401 13.700 0.357 1.00 0.00 H new ATOM 0 HA SER A 41 23.931 14.699 -0.304 1.00 0.00 H new ATOM 0 HB2 SER A 41 21.876 13.091 -1.874 1.00 0.00 H new ATOM 0 HB3 SER A 41 23.498 13.400 -2.460 1.00 0.00 H new ATOM 0 HG SER A 41 23.343 11.381 -1.328 1.00 0.00 H new ATOM 599 N GLY A 42 23.544 15.929 -2.681 1.00 0.00 N ATOM 600 CA GLY A 42 23.399 17.029 -3.617 1.00 0.00 C ATOM 601 C GLY A 42 24.421 18.124 -3.389 1.00 0.00 C ATOM 602 O GLY A 42 24.129 19.161 -2.794 1.00 0.00 O ATOM 0 H GLY A 42 24.331 15.307 -2.868 1.00 0.00 H new ATOM 0 HA2 GLY A 42 23.497 16.651 -4.635 1.00 0.00 H new ATOM 0 HA3 GLY A 42 22.397 17.448 -3.528 1.00 0.00 H new ATOM 606 N PRO A 43 25.654 17.897 -3.867 1.00 0.00 N ATOM 607 CA PRO A 43 26.749 18.861 -3.723 1.00 0.00 C ATOM 608 C PRO A 43 26.540 20.107 -4.576 1.00 0.00 C ATOM 609 O PRO A 43 27.022 20.185 -5.707 1.00 0.00 O ATOM 610 CB PRO A 43 27.974 18.081 -4.206 1.00 0.00 C ATOM 611 CG PRO A 43 27.426 17.050 -5.131 1.00 0.00 C ATOM 612 CD PRO A 43 26.073 16.683 -4.587 1.00 0.00 C ATOM 0 HA PRO A 43 26.837 19.228 -2.701 1.00 0.00 H new ATOM 0 HB2 PRO A 43 28.683 18.733 -4.716 1.00 0.00 H new ATOM 0 HB3 PRO A 43 28.505 17.622 -3.372 1.00 0.00 H new ATOM 0 HG2 PRO A 43 27.346 17.439 -6.146 1.00 0.00 H new ATOM 0 HG3 PRO A 43 28.079 16.178 -5.174 1.00 0.00 H new ATOM 0 HD2 PRO A 43 25.375 16.428 -5.384 1.00 0.00 H new ATOM 0 HD3 PRO A 43 26.127 15.820 -3.923 1.00 0.00 H new ATOM 620 N SER A 44 25.820 21.081 -4.028 1.00 0.00 N ATOM 621 CA SER A 44 25.545 22.323 -4.741 1.00 0.00 C ATOM 622 C SER A 44 25.652 23.522 -3.804 1.00 0.00 C ATOM 623 O SER A 44 24.943 23.606 -2.802 1.00 0.00 O ATOM 624 CB SER A 44 24.151 22.276 -5.371 1.00 0.00 C ATOM 625 OG SER A 44 23.907 23.431 -6.155 1.00 0.00 O ATOM 0 H SER A 44 25.417 21.034 -3.092 1.00 0.00 H new ATOM 0 HA SER A 44 26.289 22.433 -5.530 1.00 0.00 H new ATOM 0 HB2 SER A 44 24.059 21.385 -5.992 1.00 0.00 H new ATOM 0 HB3 SER A 44 23.397 22.198 -4.588 1.00 0.00 H new ATOM 0 HG SER A 44 23.011 23.376 -6.548 1.00 0.00 H new ATOM 631 N SER A 45 26.544 24.449 -4.139 1.00 0.00 N ATOM 632 CA SER A 45 26.748 25.643 -3.327 1.00 0.00 C ATOM 633 C SER A 45 25.971 26.826 -3.896 1.00 0.00 C ATOM 634 O SER A 45 26.220 27.265 -5.018 1.00 0.00 O ATOM 635 CB SER A 45 28.237 25.985 -3.250 1.00 0.00 C ATOM 636 OG SER A 45 28.800 26.103 -4.545 1.00 0.00 O ATOM 0 H SER A 45 27.137 24.396 -4.967 1.00 0.00 H new ATOM 0 HA SER A 45 26.378 25.437 -2.323 1.00 0.00 H new ATOM 0 HB2 SER A 45 28.371 26.919 -2.705 1.00 0.00 H new ATOM 0 HB3 SER A 45 28.763 25.211 -2.690 1.00 0.00 H new ATOM 0 HG SER A 45 28.145 26.507 -5.151 1.00 0.00 H new ATOM 642 N GLY A 46 25.028 27.339 -3.112 1.00 0.00 N ATOM 643 CA GLY A 46 24.228 28.467 -3.553 1.00 0.00 C ATOM 644 C GLY A 46 25.009 29.766 -3.555 1.00 0.00 C ATOM 645 O GLY A 46 26.027 29.853 -2.870 1.00 0.00 O ATOM 0 H GLY A 46 24.804 26.994 -2.179 1.00 0.00 H new ATOM 0 HA2 GLY A 46 23.852 28.271 -4.557 1.00 0.00 H new ATOM 0 HA3 GLY A 46 23.360 28.570 -2.902 1.00 0.00 H new TER 649 GLY A 46 HETATM 650 ZN ZN A 201 4.575 1.016 1.477 1.00 0.00 ZN