USER MOD reduce.3.24.130724 H: found=0, std=0, add=313, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 310 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 Set 1.1: A 24 HIS : no HE2:sc= -4.68! C(o=-5.6!,f=-11!) USER MOD Set 1.2: A 26 GLN : amide:sc= -0.881 K(o=-5.6,f=-11!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 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 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-0.66) USER MOD Single : A 36 SER OG : rot -6:sc= 0.0444 USER MOD Single : A 38 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00757) USER MOD Single : A 39 LYS NZ :NH3+ -153:sc= -0.119 (180deg=-0.782) 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 27:sc= 0.638 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.709 -15.804 24.623 1.00 0.00 N ATOM 2 CA GLY A 1 -3.849 -16.291 23.868 1.00 0.00 C ATOM 3 C GLY A 1 -5.074 -15.416 24.039 1.00 0.00 C ATOM 4 O GLY A 1 -5.550 -15.213 25.157 1.00 0.00 O ATOM 0 H1 GLY A 1 -1.897 -16.436 24.473 1.00 0.00 H new ATOM 0 H2 GLY A 1 -2.465 -14.845 24.303 1.00 0.00 H new ATOM 0 H3 GLY A 1 -2.947 -15.781 25.635 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -3.587 -16.341 22.811 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.084 -17.307 24.186 1.00 0.00 H new ATOM 8 N SER A 2 -5.587 -14.894 22.929 1.00 0.00 N ATOM 9 CA SER A 2 -6.761 -14.031 22.962 1.00 0.00 C ATOM 10 C SER A 2 -7.382 -13.905 21.574 1.00 0.00 C ATOM 11 O SER A 2 -6.678 -13.915 20.564 1.00 0.00 O ATOM 12 CB SER A 2 -6.387 -12.645 23.493 1.00 0.00 C ATOM 13 OG SER A 2 -7.528 -11.809 23.584 1.00 0.00 O ATOM 0 H SER A 2 -5.207 -15.054 21.996 1.00 0.00 H new ATOM 0 HA SER A 2 -7.494 -14.483 23.630 1.00 0.00 H new ATOM 0 HB2 SER A 2 -5.923 -12.741 24.475 1.00 0.00 H new ATOM 0 HB3 SER A 2 -5.648 -12.187 22.835 1.00 0.00 H new ATOM 0 HG SER A 2 -7.263 -10.930 23.927 1.00 0.00 H new ATOM 19 N SER A 3 -8.705 -13.787 21.533 1.00 0.00 N ATOM 20 CA SER A 3 -9.423 -13.664 20.270 1.00 0.00 C ATOM 21 C SER A 3 -9.992 -12.258 20.103 1.00 0.00 C ATOM 22 O SER A 3 -9.772 -11.604 19.084 1.00 0.00 O ATOM 23 CB SER A 3 -10.551 -14.695 20.197 1.00 0.00 C ATOM 24 OG SER A 3 -10.046 -15.983 19.891 1.00 0.00 O ATOM 0 H SER A 3 -9.302 -13.774 22.360 1.00 0.00 H new ATOM 0 HA SER A 3 -8.718 -13.850 19.460 1.00 0.00 H new ATOM 0 HB2 SER A 3 -11.082 -14.726 21.149 1.00 0.00 H new ATOM 0 HB3 SER A 3 -11.274 -14.395 19.438 1.00 0.00 H new ATOM 0 HG SER A 3 -10.786 -16.624 19.852 1.00 0.00 H new ATOM 30 N GLY A 4 -10.725 -11.799 21.113 1.00 0.00 N ATOM 31 CA GLY A 4 -11.314 -10.474 21.060 1.00 0.00 C ATOM 32 C GLY A 4 -12.481 -10.397 20.095 1.00 0.00 C ATOM 33 O GLY A 4 -13.063 -11.419 19.731 1.00 0.00 O ATOM 0 H GLY A 4 -10.921 -12.321 21.967 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -11.651 -10.189 22.057 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -10.553 -9.753 20.763 1.00 0.00 H new ATOM 37 N SER A 5 -12.824 -9.182 19.680 1.00 0.00 N ATOM 38 CA SER A 5 -13.933 -8.975 18.756 1.00 0.00 C ATOM 39 C SER A 5 -13.538 -8.010 17.642 1.00 0.00 C ATOM 40 O SER A 5 -13.216 -6.849 17.896 1.00 0.00 O ATOM 41 CB SER A 5 -15.154 -8.436 19.503 1.00 0.00 C ATOM 42 OG SER A 5 -15.813 -9.470 20.214 1.00 0.00 O ATOM 0 H SER A 5 -12.350 -8.326 19.969 1.00 0.00 H new ATOM 0 HA SER A 5 -14.185 -9.937 18.309 1.00 0.00 H new ATOM 0 HB2 SER A 5 -14.844 -7.654 20.196 1.00 0.00 H new ATOM 0 HB3 SER A 5 -15.845 -7.979 18.795 1.00 0.00 H new ATOM 0 HG SER A 5 -16.589 -9.100 20.685 1.00 0.00 H new ATOM 48 N SER A 6 -13.565 -8.499 16.406 1.00 0.00 N ATOM 49 CA SER A 6 -13.207 -7.682 15.253 1.00 0.00 C ATOM 50 C SER A 6 -14.020 -8.087 14.027 1.00 0.00 C ATOM 51 O SER A 6 -14.410 -9.245 13.881 1.00 0.00 O ATOM 52 CB SER A 6 -11.712 -7.813 14.953 1.00 0.00 C ATOM 53 OG SER A 6 -10.935 -7.169 15.947 1.00 0.00 O ATOM 0 H SER A 6 -13.831 -9.457 16.178 1.00 0.00 H new ATOM 0 HA SER A 6 -13.433 -6.643 15.491 1.00 0.00 H new ATOM 0 HB2 SER A 6 -11.439 -8.867 14.900 1.00 0.00 H new ATOM 0 HB3 SER A 6 -11.494 -7.378 13.978 1.00 0.00 H new ATOM 0 HG SER A 6 -9.984 -7.268 15.734 1.00 0.00 H new ATOM 59 N GLY A 7 -14.274 -7.122 13.148 1.00 0.00 N ATOM 60 CA GLY A 7 -15.039 -7.396 11.946 1.00 0.00 C ATOM 61 C GLY A 7 -14.163 -7.521 10.716 1.00 0.00 C ATOM 62 O GLY A 7 -13.271 -6.701 10.493 1.00 0.00 O ATOM 0 H GLY A 7 -13.963 -6.156 13.247 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -15.604 -8.319 12.081 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -15.765 -6.598 11.791 1.00 0.00 H new ATOM 66 N THR A 8 -14.413 -8.552 9.914 1.00 0.00 N ATOM 67 CA THR A 8 -13.639 -8.784 8.702 1.00 0.00 C ATOM 68 C THR A 8 -13.477 -7.498 7.898 1.00 0.00 C ATOM 69 O THR A 8 -12.494 -7.323 7.180 1.00 0.00 O ATOM 70 CB THR A 8 -14.297 -9.854 7.811 1.00 0.00 C ATOM 71 OG1 THR A 8 -15.717 -9.669 7.791 1.00 0.00 O ATOM 72 CG2 THR A 8 -13.969 -11.252 8.312 1.00 0.00 C ATOM 0 H THR A 8 -15.147 -9.240 10.083 1.00 0.00 H new ATOM 0 HA THR A 8 -12.657 -9.138 9.017 1.00 0.00 H new ATOM 0 HB THR A 8 -13.903 -9.746 6.800 1.00 0.00 H new ATOM 0 HG1 THR A 8 -16.128 -10.352 7.221 1.00 0.00 H new ATOM 0 HG21 THR A 8 -14.445 -11.991 7.667 1.00 0.00 H new ATOM 0 HG22 THR A 8 -12.889 -11.400 8.298 1.00 0.00 H new ATOM 0 HG23 THR A 8 -14.338 -11.369 9.331 1.00 0.00 H new ATOM 80 N GLY A 9 -14.449 -6.600 8.026 1.00 0.00 N ATOM 81 CA GLY A 9 -14.395 -5.341 7.305 1.00 0.00 C ATOM 82 C GLY A 9 -13.795 -5.491 5.921 1.00 0.00 C ATOM 83 O GLY A 9 -12.622 -5.185 5.711 1.00 0.00 O ATOM 0 H GLY A 9 -15.272 -6.721 8.616 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -15.402 -4.932 7.219 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -13.807 -4.623 7.877 1.00 0.00 H new ATOM 87 N GLU A 10 -14.602 -5.963 4.976 1.00 0.00 N ATOM 88 CA GLU A 10 -14.142 -6.155 3.606 1.00 0.00 C ATOM 89 C GLU A 10 -13.508 -4.878 3.061 1.00 0.00 C ATOM 90 O GLU A 10 -14.171 -3.848 2.932 1.00 0.00 O ATOM 91 CB GLU A 10 -15.305 -6.582 2.709 1.00 0.00 C ATOM 92 CG GLU A 10 -14.963 -6.588 1.229 1.00 0.00 C ATOM 93 CD GLU A 10 -14.003 -7.701 0.856 1.00 0.00 C ATOM 94 OE1 GLU A 10 -14.306 -8.873 1.160 1.00 0.00 O ATOM 95 OE2 GLU A 10 -12.947 -7.399 0.260 1.00 0.00 O ATOM 0 H GLU A 10 -15.577 -6.219 5.134 1.00 0.00 H new ATOM 0 HA GLU A 10 -13.388 -6.942 3.610 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -15.631 -7.580 3.002 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -16.147 -5.910 2.876 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -15.880 -6.694 0.649 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -14.523 -5.628 0.958 1.00 0.00 H new ATOM 102 N LYS A 11 -12.220 -4.953 2.744 1.00 0.00 N ATOM 103 CA LYS A 11 -11.494 -3.805 2.213 1.00 0.00 C ATOM 104 C LYS A 11 -11.055 -4.057 0.775 1.00 0.00 C ATOM 105 O LYS A 11 -10.013 -4.659 0.515 1.00 0.00 O ATOM 106 CB LYS A 11 -10.274 -3.499 3.084 1.00 0.00 C ATOM 107 CG LYS A 11 -10.613 -2.767 4.371 1.00 0.00 C ATOM 108 CD LYS A 11 -9.362 -2.280 5.083 1.00 0.00 C ATOM 109 CE LYS A 11 -8.783 -3.354 5.990 1.00 0.00 C ATOM 110 NZ LYS A 11 -9.519 -3.445 7.281 1.00 0.00 N ATOM 0 H LYS A 11 -11.657 -5.797 2.846 1.00 0.00 H new ATOM 0 HA LYS A 11 -12.165 -2.946 2.224 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.770 -4.434 3.330 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -9.569 -2.898 2.509 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -11.259 -1.918 4.148 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -11.173 -3.430 5.031 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.615 -1.983 4.347 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.599 -1.394 5.672 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.821 -4.318 5.482 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.733 -3.137 6.185 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.094 -4.188 7.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -9.462 -2.533 7.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -10.516 -3.677 7.097 1.00 0.00 H new ATOM 124 N PRO A 12 -11.865 -3.586 -0.184 1.00 0.00 N ATOM 125 CA PRO A 12 -11.579 -3.747 -1.613 1.00 0.00 C ATOM 126 C PRO A 12 -10.392 -2.903 -2.065 1.00 0.00 C ATOM 127 O PRO A 12 -9.986 -2.958 -3.226 1.00 0.00 O ATOM 128 CB PRO A 12 -12.865 -3.266 -2.289 1.00 0.00 C ATOM 129 CG PRO A 12 -13.480 -2.328 -1.309 1.00 0.00 C ATOM 130 CD PRO A 12 -13.124 -2.858 0.052 1.00 0.00 C ATOM 0 HA PRO A 12 -11.309 -4.773 -1.861 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -12.652 -2.767 -3.235 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -13.531 -4.100 -2.511 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -13.099 -1.316 -1.446 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -14.561 -2.282 -1.439 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -12.993 -2.053 0.775 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -13.901 -3.515 0.443 1.00 0.00 H new ATOM 138 N TYR A 13 -9.840 -2.125 -1.141 1.00 0.00 N ATOM 139 CA TYR A 13 -8.700 -1.268 -1.446 1.00 0.00 C ATOM 140 C TYR A 13 -7.498 -1.632 -0.579 1.00 0.00 C ATOM 141 O TYR A 13 -7.650 -2.025 0.577 1.00 0.00 O ATOM 142 CB TYR A 13 -9.069 0.201 -1.235 1.00 0.00 C ATOM 143 CG TYR A 13 -10.395 0.587 -1.850 1.00 0.00 C ATOM 144 CD1 TYR A 13 -10.492 0.903 -3.200 1.00 0.00 C ATOM 145 CD2 TYR A 13 -11.552 0.634 -1.082 1.00 0.00 C ATOM 146 CE1 TYR A 13 -11.702 1.256 -3.765 1.00 0.00 C ATOM 147 CE2 TYR A 13 -12.766 0.985 -1.639 1.00 0.00 C ATOM 148 CZ TYR A 13 -12.836 1.296 -2.981 1.00 0.00 C ATOM 149 OH TYR A 13 -14.043 1.646 -3.541 1.00 0.00 O ATOM 0 H TYR A 13 -10.163 -2.070 -0.175 1.00 0.00 H new ATOM 0 HA TYR A 13 -8.431 -1.422 -2.491 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -9.100 0.409 -0.165 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -8.285 0.828 -1.659 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -9.607 0.872 -3.818 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -11.501 0.392 -0.031 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -11.760 1.500 -4.816 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -13.656 1.016 -1.027 1.00 0.00 H new ATOM 0 HH TYR A 13 -14.741 1.624 -2.854 1.00 0.00 H new ATOM 159 N GLU A 14 -6.304 -1.496 -1.148 1.00 0.00 N ATOM 160 CA GLU A 14 -5.076 -1.811 -0.428 1.00 0.00 C ATOM 161 C GLU A 14 -3.860 -1.230 -1.146 1.00 0.00 C ATOM 162 O GLU A 14 -3.618 -1.524 -2.317 1.00 0.00 O ATOM 163 CB GLU A 14 -4.919 -3.325 -0.280 1.00 0.00 C ATOM 164 CG GLU A 14 -3.590 -3.743 0.327 1.00 0.00 C ATOM 165 CD GLU A 14 -3.269 -5.205 0.081 1.00 0.00 C ATOM 166 OE1 GLU A 14 -3.773 -6.058 0.842 1.00 0.00 O ATOM 167 OE2 GLU A 14 -2.516 -5.495 -0.871 1.00 0.00 O ATOM 0 H GLU A 14 -6.161 -1.170 -2.104 1.00 0.00 H new ATOM 0 HA GLU A 14 -5.141 -1.361 0.563 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.729 -3.707 0.342 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -5.023 -3.790 -1.260 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -2.794 -3.125 -0.090 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -3.610 -3.555 1.401 1.00 0.00 H new ATOM 174 N CYS A 15 -3.100 -0.404 -0.436 1.00 0.00 N ATOM 175 CA CYS A 15 -1.911 0.220 -1.003 1.00 0.00 C ATOM 176 C CYS A 15 -0.887 -0.835 -1.412 1.00 0.00 C ATOM 177 O CYS A 15 -0.819 -1.912 -0.821 1.00 0.00 O ATOM 178 CB CYS A 15 -1.287 1.188 0.005 1.00 0.00 C ATOM 179 SG CYS A 15 -0.428 2.602 -0.757 1.00 0.00 S ATOM 0 H CYS A 15 -3.287 -0.151 0.534 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.211 0.775 -1.892 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.070 1.564 0.664 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.581 0.641 0.629 1.00 0.00 H new ATOM 184 N SER A 16 -0.091 -0.516 -2.429 1.00 0.00 N ATOM 185 CA SER A 16 0.927 -1.436 -2.920 1.00 0.00 C ATOM 186 C SER A 16 2.325 -0.942 -2.561 1.00 0.00 C ATOM 187 O SER A 16 3.167 -1.709 -2.094 1.00 0.00 O ATOM 188 CB SER A 16 0.806 -1.602 -4.436 1.00 0.00 C ATOM 189 OG SER A 16 1.491 -2.761 -4.879 1.00 0.00 O ATOM 0 H SER A 16 -0.132 0.373 -2.928 1.00 0.00 H new ATOM 0 HA SER A 16 0.769 -2.403 -2.442 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.246 -1.669 -4.715 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.213 -0.722 -4.935 1.00 0.00 H new ATOM 0 HG SER A 16 1.397 -2.845 -5.851 1.00 0.00 H new ATOM 195 N VAL A 17 2.565 0.347 -2.783 1.00 0.00 N ATOM 196 CA VAL A 17 3.860 0.946 -2.483 1.00 0.00 C ATOM 197 C VAL A 17 4.330 0.566 -1.083 1.00 0.00 C ATOM 198 O VAL A 17 5.520 0.350 -0.852 1.00 0.00 O ATOM 199 CB VAL A 17 3.808 2.481 -2.596 1.00 0.00 C ATOM 200 CG1 VAL A 17 3.809 2.909 -4.056 1.00 0.00 C ATOM 201 CG2 VAL A 17 2.587 3.027 -1.873 1.00 0.00 C ATOM 0 H VAL A 17 1.880 0.996 -3.169 1.00 0.00 H new ATOM 0 HA VAL A 17 4.566 0.559 -3.218 1.00 0.00 H new ATOM 0 HB VAL A 17 4.698 2.894 -2.121 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.772 3.997 -4.116 1.00 0.00 H new ATOM 0 HG12 VAL A 17 4.717 2.549 -4.540 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.939 2.488 -4.559 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.566 4.113 -1.963 1.00 0.00 H new ATOM 0 HG22 VAL A 17 1.684 2.609 -2.317 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.634 2.751 -0.820 1.00 0.00 H new ATOM 211 N CYS A 18 3.387 0.487 -0.150 1.00 0.00 N ATOM 212 CA CYS A 18 3.703 0.133 1.229 1.00 0.00 C ATOM 213 C CYS A 18 2.952 -1.126 1.653 1.00 0.00 C ATOM 214 O CYS A 18 3.474 -1.950 2.402 1.00 0.00 O ATOM 215 CB CYS A 18 3.352 1.290 2.167 1.00 0.00 C ATOM 216 SG CYS A 18 1.620 1.842 2.051 1.00 0.00 S ATOM 0 H CYS A 18 2.398 0.663 -0.324 1.00 0.00 H new ATOM 0 HA CYS A 18 4.773 -0.065 1.291 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.557 0.987 3.194 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.006 2.133 1.947 1.00 0.00 H new ATOM 221 N GLY A 19 1.722 -1.267 1.168 1.00 0.00 N ATOM 222 CA GLY A 19 0.919 -2.427 1.507 1.00 0.00 C ATOM 223 C GLY A 19 -0.263 -2.077 2.389 1.00 0.00 C ATOM 224 O GLY A 19 -1.162 -2.894 2.590 1.00 0.00 O ATOM 0 H GLY A 19 1.267 -0.598 0.546 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.559 -2.896 0.591 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.544 -3.161 2.016 1.00 0.00 H new ATOM 228 N LYS A 20 -0.263 -0.858 2.919 1.00 0.00 N ATOM 229 CA LYS A 20 -1.343 -0.400 3.784 1.00 0.00 C ATOM 230 C LYS A 20 -2.702 -0.794 3.214 1.00 0.00 C ATOM 231 O LYS A 20 -2.803 -1.223 2.066 1.00 0.00 O ATOM 232 CB LYS A 20 -1.273 1.119 3.961 1.00 0.00 C ATOM 233 CG LYS A 20 -1.868 1.606 5.271 1.00 0.00 C ATOM 234 CD LYS A 20 -1.185 2.875 5.755 1.00 0.00 C ATOM 235 CE LYS A 20 -1.332 3.047 7.259 1.00 0.00 C ATOM 236 NZ LYS A 20 -2.647 3.642 7.624 1.00 0.00 N ATOM 0 H LYS A 20 0.474 -0.170 2.764 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.224 -0.879 4.756 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.231 1.435 3.905 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.797 1.597 3.133 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.934 1.792 5.141 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.771 0.828 6.028 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.127 2.843 5.493 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.614 3.738 5.245 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.224 2.079 7.747 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.530 3.684 7.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.708 3.743 8.657 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.740 4.577 7.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.413 3.022 7.291 1.00 0.00 H new ATOM 250 N ALA A 21 -3.745 -0.643 4.024 1.00 0.00 N ATOM 251 CA ALA A 21 -5.098 -0.980 3.599 1.00 0.00 C ATOM 252 C ALA A 21 -6.093 0.089 4.036 1.00 0.00 C ATOM 253 O ALA A 21 -5.838 0.841 4.978 1.00 0.00 O ATOM 254 CB ALA A 21 -5.502 -2.338 4.153 1.00 0.00 C ATOM 0 H ALA A 21 -3.679 -0.289 4.978 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.109 -1.026 2.510 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.515 -2.577 3.828 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.814 -3.100 3.787 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.467 -2.312 5.242 1.00 0.00 H new ATOM 260 N PHE A 22 -7.227 0.153 3.347 1.00 0.00 N ATOM 261 CA PHE A 22 -8.260 1.132 3.663 1.00 0.00 C ATOM 262 C PHE A 22 -9.638 0.622 3.250 1.00 0.00 C ATOM 263 O PHE A 22 -9.755 -0.389 2.559 1.00 0.00 O ATOM 264 CB PHE A 22 -7.965 2.461 2.963 1.00 0.00 C ATOM 265 CG PHE A 22 -6.560 2.949 3.172 1.00 0.00 C ATOM 266 CD1 PHE A 22 -5.526 2.489 2.373 1.00 0.00 C ATOM 267 CD2 PHE A 22 -6.273 3.869 4.168 1.00 0.00 C ATOM 268 CE1 PHE A 22 -4.232 2.936 2.562 1.00 0.00 C ATOM 269 CE2 PHE A 22 -4.981 4.320 4.362 1.00 0.00 C ATOM 270 CZ PHE A 22 -3.960 3.853 3.558 1.00 0.00 C ATOM 0 H PHE A 22 -7.454 -0.462 2.566 1.00 0.00 H new ATOM 0 HA PHE A 22 -8.258 1.289 4.742 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -8.147 2.348 1.894 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -8.662 3.217 3.327 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.734 1.772 1.593 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.068 4.238 4.800 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.435 2.569 1.932 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.770 5.037 5.142 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.950 4.205 3.708 1.00 0.00 H new ATOM 280 N SER A 23 -10.677 1.330 3.680 1.00 0.00 N ATOM 281 CA SER A 23 -12.048 0.947 3.360 1.00 0.00 C ATOM 282 C SER A 23 -12.609 1.823 2.244 1.00 0.00 C ATOM 283 O SER A 23 -13.308 1.340 1.352 1.00 0.00 O ATOM 284 CB SER A 23 -12.933 1.054 4.603 1.00 0.00 C ATOM 285 OG SER A 23 -14.305 1.080 4.250 1.00 0.00 O ATOM 0 H SER A 23 -10.596 2.172 4.251 1.00 0.00 H new ATOM 0 HA SER A 23 -12.040 -0.088 3.017 1.00 0.00 H new ATOM 0 HB2 SER A 23 -12.740 0.209 5.265 1.00 0.00 H new ATOM 0 HB3 SER A 23 -12.679 1.958 5.157 1.00 0.00 H new ATOM 0 HG SER A 23 -14.850 1.147 5.061 1.00 0.00 H new ATOM 291 N HIS A 24 -12.299 3.114 2.301 1.00 0.00 N ATOM 292 CA HIS A 24 -12.772 4.059 1.296 1.00 0.00 C ATOM 293 C HIS A 24 -11.624 4.527 0.407 1.00 0.00 C ATOM 294 O HIS A 24 -10.545 4.862 0.895 1.00 0.00 O ATOM 295 CB HIS A 24 -13.435 5.262 1.968 1.00 0.00 C ATOM 296 CG HIS A 24 -12.865 5.585 3.314 1.00 0.00 C ATOM 297 ND1 HIS A 24 -12.288 6.801 3.615 1.00 0.00 N ATOM 298 CD2 HIS A 24 -12.787 4.843 4.444 1.00 0.00 C ATOM 299 CE1 HIS A 24 -11.879 6.792 4.871 1.00 0.00 C ATOM 300 NE2 HIS A 24 -12.170 5.616 5.397 1.00 0.00 N ATOM 0 H HIS A 24 -11.722 3.530 3.032 1.00 0.00 H new ATOM 0 HA HIS A 24 -13.507 3.550 0.672 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -13.331 6.132 1.320 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -14.502 5.067 2.072 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -12.192 7.584 2.969 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -13.144 3.832 4.572 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -11.389 7.608 5.381 1.00 0.00 H new ATOM 308 N ARG A 25 -11.864 4.545 -0.900 1.00 0.00 N ATOM 309 CA ARG A 25 -10.849 4.970 -1.857 1.00 0.00 C ATOM 310 C ARG A 25 -10.229 6.299 -1.438 1.00 0.00 C ATOM 311 O ARG A 25 -9.022 6.502 -1.574 1.00 0.00 O ATOM 312 CB ARG A 25 -11.457 5.097 -3.255 1.00 0.00 C ATOM 313 CG ARG A 25 -10.422 5.142 -4.368 1.00 0.00 C ATOM 314 CD ARG A 25 -11.079 5.242 -5.736 1.00 0.00 C ATOM 315 NE ARG A 25 -11.789 4.017 -6.093 1.00 0.00 N ATOM 316 CZ ARG A 25 -12.770 3.971 -6.988 1.00 0.00 C ATOM 317 NH1 ARG A 25 -13.155 5.075 -7.612 1.00 0.00 N ATOM 318 NH2 ARG A 25 -13.367 2.818 -7.260 1.00 0.00 N ATOM 0 H ARG A 25 -12.752 4.270 -1.320 1.00 0.00 H new ATOM 0 HA ARG A 25 -10.065 4.213 -1.877 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -12.128 4.255 -3.428 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -12.063 6.002 -3.297 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -9.761 5.996 -4.217 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -9.801 4.247 -4.326 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -11.776 6.080 -5.743 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.319 5.453 -6.488 1.00 0.00 H new ATOM 0 HE ARG A 25 -11.517 3.150 -5.630 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -12.698 5.963 -7.406 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -13.908 5.036 -8.299 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -13.073 1.966 -6.782 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -14.120 2.783 -7.947 1.00 0.00 H new ATOM 332 N GLN A 26 -11.062 7.201 -0.929 1.00 0.00 N ATOM 333 CA GLN A 26 -10.595 8.511 -0.492 1.00 0.00 C ATOM 334 C GLN A 26 -9.438 8.376 0.492 1.00 0.00 C ATOM 335 O GLN A 26 -8.428 9.070 0.377 1.00 0.00 O ATOM 336 CB GLN A 26 -11.740 9.295 0.153 1.00 0.00 C ATOM 337 CG GLN A 26 -11.273 10.476 0.988 1.00 0.00 C ATOM 338 CD GLN A 26 -11.032 10.106 2.438 1.00 0.00 C ATOM 339 OE1 GLN A 26 -11.828 9.393 3.050 1.00 0.00 O ATOM 340 NE2 GLN A 26 -9.928 10.590 2.997 1.00 0.00 N ATOM 0 H GLN A 26 -12.063 7.048 -0.809 1.00 0.00 H new ATOM 0 HA GLN A 26 -10.241 9.054 -1.369 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -12.409 9.655 -0.629 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -12.321 8.622 0.784 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -10.353 10.877 0.562 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -12.019 11.269 0.938 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -9.296 11.177 2.453 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -9.713 10.374 3.970 1.00 0.00 H new ATOM 349 N SER A 27 -9.593 7.479 1.461 1.00 0.00 N ATOM 350 CA SER A 27 -8.563 7.255 2.468 1.00 0.00 C ATOM 351 C SER A 27 -7.237 6.877 1.815 1.00 0.00 C ATOM 352 O SER A 27 -6.191 7.443 2.133 1.00 0.00 O ATOM 353 CB SER A 27 -8.998 6.155 3.438 1.00 0.00 C ATOM 354 OG SER A 27 -8.451 6.367 4.728 1.00 0.00 O ATOM 0 H SER A 27 -10.423 6.896 1.570 1.00 0.00 H new ATOM 0 HA SER A 27 -8.424 8.184 3.022 1.00 0.00 H new ATOM 0 HB2 SER A 27 -10.086 6.130 3.500 1.00 0.00 H new ATOM 0 HB3 SER A 27 -8.678 5.184 3.059 1.00 0.00 H new ATOM 0 HG SER A 27 -8.745 5.651 5.330 1.00 0.00 H new ATOM 360 N LEU A 28 -7.289 5.916 0.899 1.00 0.00 N ATOM 361 CA LEU A 28 -6.093 5.460 0.200 1.00 0.00 C ATOM 362 C LEU A 28 -5.483 6.587 -0.627 1.00 0.00 C ATOM 363 O LEU A 28 -4.361 7.023 -0.368 1.00 0.00 O ATOM 364 CB LEU A 28 -6.428 4.273 -0.705 1.00 0.00 C ATOM 365 CG LEU A 28 -5.305 3.789 -1.622 1.00 0.00 C ATOM 366 CD1 LEU A 28 -4.127 3.285 -0.803 1.00 0.00 C ATOM 367 CD2 LEU A 28 -5.811 2.701 -2.558 1.00 0.00 C ATOM 0 H LEU A 28 -8.147 5.438 0.623 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.364 5.146 0.947 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -6.741 3.439 -0.076 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -7.284 4.544 -1.324 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.967 4.631 -2.226 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.337 2.945 -1.473 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.748 4.092 -0.176 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.450 2.457 -0.172 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.998 2.369 -3.203 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -6.177 1.858 -1.972 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.622 3.096 -3.170 1.00 0.00 H new ATOM 379 N SER A 29 -6.230 7.057 -1.621 1.00 0.00 N ATOM 380 CA SER A 29 -5.763 8.133 -2.487 1.00 0.00 C ATOM 381 C SER A 29 -5.026 9.198 -1.680 1.00 0.00 C ATOM 382 O SER A 29 -3.890 9.555 -1.993 1.00 0.00 O ATOM 383 CB SER A 29 -6.940 8.764 -3.232 1.00 0.00 C ATOM 384 OG SER A 29 -6.488 9.639 -4.252 1.00 0.00 O ATOM 0 H SER A 29 -7.162 6.709 -1.847 1.00 0.00 H new ATOM 0 HA SER A 29 -5.070 7.708 -3.213 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.560 7.981 -3.669 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.567 9.313 -2.529 1.00 0.00 H new ATOM 0 HG SER A 29 -7.259 10.028 -4.715 1.00 0.00 H new ATOM 390 N VAL A 30 -5.682 9.702 -0.640 1.00 0.00 N ATOM 391 CA VAL A 30 -5.091 10.726 0.213 1.00 0.00 C ATOM 392 C VAL A 30 -3.823 10.215 0.887 1.00 0.00 C ATOM 393 O VAL A 30 -2.820 10.924 0.967 1.00 0.00 O ATOM 394 CB VAL A 30 -6.081 11.195 1.296 1.00 0.00 C ATOM 395 CG1 VAL A 30 -5.397 12.139 2.272 1.00 0.00 C ATOM 396 CG2 VAL A 30 -7.292 11.859 0.658 1.00 0.00 C ATOM 0 H VAL A 30 -6.623 9.418 -0.368 1.00 0.00 H new ATOM 0 HA VAL A 30 -4.842 11.569 -0.431 1.00 0.00 H new ATOM 0 HB VAL A 30 -6.424 10.323 1.852 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -6.112 12.460 3.030 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -4.565 11.625 2.753 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -5.023 13.010 1.734 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -7.981 12.184 1.437 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -6.969 12.722 0.076 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -7.795 11.147 0.003 1.00 0.00 H new ATOM 406 N HIS A 31 -3.874 8.977 1.371 1.00 0.00 N ATOM 407 CA HIS A 31 -2.728 8.369 2.038 1.00 0.00 C ATOM 408 C HIS A 31 -1.517 8.332 1.111 1.00 0.00 C ATOM 409 O HIS A 31 -0.438 8.806 1.466 1.00 0.00 O ATOM 410 CB HIS A 31 -3.073 6.954 2.502 1.00 0.00 C ATOM 411 CG HIS A 31 -1.896 6.029 2.530 1.00 0.00 C ATOM 412 ND1 HIS A 31 -0.941 6.056 3.524 1.00 0.00 N ATOM 413 CD2 HIS A 31 -1.522 5.045 1.678 1.00 0.00 C ATOM 414 CE1 HIS A 31 -0.030 5.130 3.282 1.00 0.00 C ATOM 415 NE2 HIS A 31 -0.360 4.502 2.168 1.00 0.00 N ATOM 0 H HIS A 31 -4.696 8.376 1.314 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.480 8.978 2.907 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.509 7.004 3.500 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.835 6.540 1.842 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -0.938 6.692 4.322 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.041 4.744 0.780 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.837 4.922 3.891 1.00 0.00 H new ATOM 423 N GLN A 32 -1.704 7.766 -0.077 1.00 0.00 N ATOM 424 CA GLN A 32 -0.625 7.666 -1.053 1.00 0.00 C ATOM 425 C GLN A 32 0.203 8.946 -1.082 1.00 0.00 C ATOM 426 O GLN A 32 1.413 8.909 -1.308 1.00 0.00 O ATOM 427 CB GLN A 32 -1.194 7.382 -2.445 1.00 0.00 C ATOM 428 CG GLN A 32 -1.435 5.905 -2.713 1.00 0.00 C ATOM 429 CD GLN A 32 -1.786 5.624 -4.161 1.00 0.00 C ATOM 430 OE1 GLN A 32 -2.127 6.535 -4.917 1.00 0.00 O ATOM 431 NE2 GLN A 32 -1.703 4.359 -4.556 1.00 0.00 N ATOM 0 H GLN A 32 -2.592 7.370 -0.387 1.00 0.00 H new ATOM 0 HA GLN A 32 0.024 6.842 -0.757 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.134 7.922 -2.562 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.507 7.772 -3.196 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.542 5.340 -2.443 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.242 5.550 -2.072 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.416 3.636 -3.896 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.926 4.110 -5.520 1.00 0.00 H new ATOM 440 N ARG A 33 -0.455 10.077 -0.852 1.00 0.00 N ATOM 441 CA ARG A 33 0.220 11.369 -0.852 1.00 0.00 C ATOM 442 C ARG A 33 1.479 11.324 0.009 1.00 0.00 C ATOM 443 O ARG A 33 2.532 11.826 -0.387 1.00 0.00 O ATOM 444 CB ARG A 33 -0.721 12.461 -0.342 1.00 0.00 C ATOM 445 CG ARG A 33 -1.949 12.663 -1.215 1.00 0.00 C ATOM 446 CD ARG A 33 -2.733 13.897 -0.796 1.00 0.00 C ATOM 447 NE ARG A 33 -2.029 15.133 -1.131 1.00 0.00 N ATOM 448 CZ ARG A 33 -2.624 16.318 -1.212 1.00 0.00 C ATOM 449 NH1 ARG A 33 -3.925 16.428 -0.983 1.00 0.00 N ATOM 450 NH2 ARG A 33 -1.916 17.396 -1.522 1.00 0.00 N ATOM 0 H ARG A 33 -1.456 10.125 -0.663 1.00 0.00 H new ATOM 0 HA ARG A 33 0.509 11.599 -1.877 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -1.042 12.210 0.669 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -0.173 13.401 -0.278 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -1.644 12.761 -2.257 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.590 11.784 -1.152 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -3.707 13.891 -1.285 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -2.915 13.863 0.278 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.027 15.083 -1.312 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -4.472 15.601 -0.744 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -4.379 17.339 -1.046 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.915 17.315 -1.698 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -2.373 18.306 -1.584 1.00 0.00 H new ATOM 464 N ILE A 34 1.363 10.721 1.187 1.00 0.00 N ATOM 465 CA ILE A 34 2.491 10.611 2.103 1.00 0.00 C ATOM 466 C ILE A 34 3.745 10.136 1.377 1.00 0.00 C ATOM 467 O ILE A 34 4.862 10.504 1.739 1.00 0.00 O ATOM 468 CB ILE A 34 2.184 9.643 3.261 1.00 0.00 C ATOM 469 CG1 ILE A 34 2.294 8.193 2.785 1.00 0.00 C ATOM 470 CG2 ILE A 34 0.798 9.916 3.827 1.00 0.00 C ATOM 471 CD1 ILE A 34 2.117 7.178 3.893 1.00 0.00 C ATOM 0 H ILE A 34 0.499 10.301 1.530 1.00 0.00 H new ATOM 0 HA ILE A 34 2.665 11.607 2.510 1.00 0.00 H new ATOM 0 HB ILE A 34 2.916 9.803 4.052 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.543 8.014 2.016 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.269 8.045 2.320 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.596 9.224 4.644 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.752 10.940 4.199 1.00 0.00 H new ATOM 0 HG23 ILE A 34 0.052 9.780 3.044 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.207 6.172 3.483 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.884 7.331 4.652 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.132 7.299 4.343 1.00 0.00 H new ATOM 483 N HIS A 35 3.551 9.316 0.348 1.00 0.00 N ATOM 484 CA HIS A 35 4.666 8.792 -0.432 1.00 0.00 C ATOM 485 C HIS A 35 5.201 9.848 -1.394 1.00 0.00 C ATOM 486 O HIS A 35 6.383 9.849 -1.736 1.00 0.00 O ATOM 487 CB HIS A 35 4.232 7.549 -1.210 1.00 0.00 C ATOM 488 CG HIS A 35 3.455 6.568 -0.387 1.00 0.00 C ATOM 489 ND1 HIS A 35 3.866 6.136 0.856 1.00 0.00 N ATOM 490 CD2 HIS A 35 2.285 5.936 -0.635 1.00 0.00 C ATOM 491 CE1 HIS A 35 2.983 5.279 1.337 1.00 0.00 C ATOM 492 NE2 HIS A 35 2.013 5.140 0.451 1.00 0.00 N ATOM 0 H HIS A 35 2.633 9.001 0.036 1.00 0.00 H new ATOM 0 HA HIS A 35 5.464 8.519 0.259 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.625 7.857 -2.062 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.117 7.054 -1.611 1.00 0.00 H new ATOM 0 HD1 HIS A 35 4.719 6.432 1.330 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.678 6.038 -1.522 1.00 0.00 H new ATOM 0 HE1 HIS A 35 3.044 4.778 2.292 1.00 0.00 H new ATOM 500 N SER A 36 4.321 10.745 -1.829 1.00 0.00 N ATOM 501 CA SER A 36 4.703 11.804 -2.755 1.00 0.00 C ATOM 502 C SER A 36 5.189 11.219 -4.078 1.00 0.00 C ATOM 503 O SER A 36 6.099 11.755 -4.710 1.00 0.00 O ATOM 504 CB SER A 36 5.796 12.679 -2.140 1.00 0.00 C ATOM 505 OG SER A 36 5.399 13.177 -0.874 1.00 0.00 O ATOM 0 H SER A 36 3.339 10.759 -1.555 1.00 0.00 H new ATOM 0 HA SER A 36 3.823 12.417 -2.949 1.00 0.00 H new ATOM 0 HB2 SER A 36 6.714 12.100 -2.035 1.00 0.00 H new ATOM 0 HB3 SER A 36 6.019 13.511 -2.808 1.00 0.00 H new ATOM 0 HG SER A 36 4.466 12.931 -0.704 1.00 0.00 H new ATOM 511 N GLY A 37 4.574 10.115 -4.491 1.00 0.00 N ATOM 512 CA GLY A 37 4.957 9.474 -5.736 1.00 0.00 C ATOM 513 C GLY A 37 5.731 8.190 -5.513 1.00 0.00 C ATOM 514 O GLY A 37 5.266 7.289 -4.815 1.00 0.00 O ATOM 0 H GLY A 37 3.818 9.653 -3.986 1.00 0.00 H new ATOM 0 HA2 GLY A 37 4.062 9.258 -6.320 1.00 0.00 H new ATOM 0 HA3 GLY A 37 5.564 10.163 -6.324 1.00 0.00 H new ATOM 518 N LYS A 38 6.915 8.104 -6.109 1.00 0.00 N ATOM 519 CA LYS A 38 7.756 6.920 -5.974 1.00 0.00 C ATOM 520 C LYS A 38 9.234 7.300 -5.979 1.00 0.00 C ATOM 521 O LYS A 38 9.613 8.355 -6.487 1.00 0.00 O ATOM 522 CB LYS A 38 7.468 5.932 -7.106 1.00 0.00 C ATOM 523 CG LYS A 38 7.732 4.484 -6.731 1.00 0.00 C ATOM 524 CD LYS A 38 6.702 3.968 -5.741 1.00 0.00 C ATOM 525 CE LYS A 38 7.024 2.551 -5.289 1.00 0.00 C ATOM 526 NZ LYS A 38 6.808 1.559 -6.378 1.00 0.00 N ATOM 0 H LYS A 38 7.315 8.840 -6.691 1.00 0.00 H new ATOM 0 HA LYS A 38 7.524 6.446 -5.020 1.00 0.00 H new ATOM 0 HB2 LYS A 38 6.427 6.036 -7.411 1.00 0.00 H new ATOM 0 HB3 LYS A 38 8.081 6.193 -7.969 1.00 0.00 H new ATOM 0 HG2 LYS A 38 7.717 3.866 -7.629 1.00 0.00 H new ATOM 0 HG3 LYS A 38 8.729 4.395 -6.300 1.00 0.00 H new ATOM 0 HD2 LYS A 38 6.666 4.628 -4.874 1.00 0.00 H new ATOM 0 HD3 LYS A 38 5.713 3.989 -6.199 1.00 0.00 H new ATOM 0 HE2 LYS A 38 8.060 2.503 -4.955 1.00 0.00 H new ATOM 0 HE3 LYS A 38 6.401 2.292 -4.433 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 7.006 0.603 -6.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 5.822 1.610 -6.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 7.446 1.770 -7.172 1.00 0.00 H new ATOM 540 N LYS A 39 10.065 6.431 -5.413 1.00 0.00 N ATOM 541 CA LYS A 39 11.502 6.673 -5.355 1.00 0.00 C ATOM 542 C LYS A 39 12.239 5.818 -6.381 1.00 0.00 C ATOM 543 O LYS A 39 12.214 4.588 -6.332 1.00 0.00 O ATOM 544 CB LYS A 39 12.033 6.376 -3.951 1.00 0.00 C ATOM 545 CG LYS A 39 11.350 7.181 -2.859 1.00 0.00 C ATOM 546 CD LYS A 39 11.741 8.648 -2.919 1.00 0.00 C ATOM 547 CE LYS A 39 10.634 9.543 -2.385 1.00 0.00 C ATOM 548 NZ LYS A 39 9.397 9.446 -3.209 1.00 0.00 N ATOM 0 H LYS A 39 9.768 5.553 -4.988 1.00 0.00 H new ATOM 0 HA LYS A 39 11.679 7.723 -5.589 1.00 0.00 H new ATOM 0 HB2 LYS A 39 11.906 5.314 -3.741 1.00 0.00 H new ATOM 0 HB3 LYS A 39 13.103 6.580 -3.926 1.00 0.00 H new ATOM 0 HG2 LYS A 39 10.269 7.088 -2.959 1.00 0.00 H new ATOM 0 HG3 LYS A 39 11.616 6.772 -1.884 1.00 0.00 H new ATOM 0 HD2 LYS A 39 12.650 8.807 -2.339 1.00 0.00 H new ATOM 0 HD3 LYS A 39 11.968 8.923 -3.949 1.00 0.00 H new ATOM 0 HE2 LYS A 39 10.407 9.266 -1.356 1.00 0.00 H new ATOM 0 HE3 LYS A 39 10.979 10.577 -2.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 8.860 10.333 -3.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 9.654 9.280 -4.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 8.812 8.657 -2.866 1.00 0.00 H new ATOM 562 N PRO A 40 12.913 6.482 -7.331 1.00 0.00 N ATOM 563 CA PRO A 40 13.672 5.802 -8.385 1.00 0.00 C ATOM 564 C PRO A 40 14.919 5.110 -7.846 1.00 0.00 C ATOM 565 O PRO A 40 16.003 5.693 -7.823 1.00 0.00 O ATOM 566 CB PRO A 40 14.059 6.940 -9.333 1.00 0.00 C ATOM 567 CG PRO A 40 14.062 8.161 -8.479 1.00 0.00 C ATOM 568 CD PRO A 40 12.987 7.948 -7.450 1.00 0.00 C ATOM 0 HA PRO A 40 13.092 5.011 -8.861 1.00 0.00 H new ATOM 0 HB2 PRO A 40 15.038 6.767 -9.780 1.00 0.00 H new ATOM 0 HB3 PRO A 40 13.346 7.032 -10.153 1.00 0.00 H new ATOM 0 HG2 PRO A 40 15.033 8.304 -8.005 1.00 0.00 H new ATOM 0 HG3 PRO A 40 13.863 9.053 -9.073 1.00 0.00 H new ATOM 0 HD2 PRO A 40 13.243 8.416 -6.499 1.00 0.00 H new ATOM 0 HD3 PRO A 40 12.036 8.374 -7.769 1.00 0.00 H new ATOM 576 N SER A 41 14.759 3.863 -7.415 1.00 0.00 N ATOM 577 CA SER A 41 15.872 3.092 -6.873 1.00 0.00 C ATOM 578 C SER A 41 16.987 2.950 -7.905 1.00 0.00 C ATOM 579 O SER A 41 16.973 2.035 -8.727 1.00 0.00 O ATOM 580 CB SER A 41 15.393 1.709 -6.428 1.00 0.00 C ATOM 581 OG SER A 41 14.776 1.768 -5.154 1.00 0.00 O ATOM 0 H SER A 41 13.869 3.365 -7.431 1.00 0.00 H new ATOM 0 HA SER A 41 16.266 3.627 -6.009 1.00 0.00 H new ATOM 0 HB2 SER A 41 14.688 1.312 -7.159 1.00 0.00 H new ATOM 0 HB3 SER A 41 16.238 1.021 -6.395 1.00 0.00 H new ATOM 0 HG SER A 41 14.477 0.872 -4.893 1.00 0.00 H new ATOM 587 N GLY A 42 17.952 3.863 -7.854 1.00 0.00 N ATOM 588 CA GLY A 42 19.061 3.823 -8.789 1.00 0.00 C ATOM 589 C GLY A 42 20.166 2.888 -8.337 1.00 0.00 C ATOM 590 O GLY A 42 20.079 2.251 -7.287 1.00 0.00 O ATOM 0 H GLY A 42 17.986 4.630 -7.182 1.00 0.00 H new ATOM 0 HA2 GLY A 42 18.697 3.505 -9.766 1.00 0.00 H new ATOM 0 HA3 GLY A 42 19.466 4.828 -8.911 1.00 0.00 H new ATOM 594 N PRO A 43 21.234 2.795 -9.143 1.00 0.00 N ATOM 595 CA PRO A 43 22.381 1.933 -8.841 1.00 0.00 C ATOM 596 C PRO A 43 23.195 2.444 -7.658 1.00 0.00 C ATOM 597 O PRO A 43 23.958 1.695 -7.048 1.00 0.00 O ATOM 598 CB PRO A 43 23.212 1.986 -10.126 1.00 0.00 C ATOM 599 CG PRO A 43 22.848 3.284 -10.759 1.00 0.00 C ATOM 600 CD PRO A 43 21.405 3.525 -10.410 1.00 0.00 C ATOM 0 HA PRO A 43 22.072 0.927 -8.558 1.00 0.00 H new ATOM 0 HB2 PRO A 43 24.279 1.937 -9.910 1.00 0.00 H new ATOM 0 HB3 PRO A 43 22.981 1.147 -10.782 1.00 0.00 H new ATOM 0 HG2 PRO A 43 23.480 4.091 -10.386 1.00 0.00 H new ATOM 0 HG3 PRO A 43 22.987 3.244 -11.839 1.00 0.00 H new ATOM 0 HD2 PRO A 43 21.192 4.588 -10.293 1.00 0.00 H new ATOM 0 HD3 PRO A 43 20.736 3.149 -11.184 1.00 0.00 H new ATOM 608 N SER A 44 23.028 3.723 -7.339 1.00 0.00 N ATOM 609 CA SER A 44 23.751 4.335 -6.230 1.00 0.00 C ATOM 610 C SER A 44 22.783 4.965 -5.232 1.00 0.00 C ATOM 611 O SER A 44 21.662 5.331 -5.585 1.00 0.00 O ATOM 612 CB SER A 44 24.725 5.394 -6.751 1.00 0.00 C ATOM 613 OG SER A 44 25.561 5.872 -5.712 1.00 0.00 O ATOM 0 H SER A 44 22.398 4.356 -7.833 1.00 0.00 H new ATOM 0 HA SER A 44 24.314 3.553 -5.720 1.00 0.00 H new ATOM 0 HB2 SER A 44 25.336 4.970 -7.548 1.00 0.00 H new ATOM 0 HB3 SER A 44 24.167 6.224 -7.184 1.00 0.00 H new ATOM 0 HG SER A 44 26.175 6.546 -6.070 1.00 0.00 H new ATOM 619 N SER A 45 23.226 5.087 -3.985 1.00 0.00 N ATOM 620 CA SER A 45 22.399 5.668 -2.934 1.00 0.00 C ATOM 621 C SER A 45 22.891 7.065 -2.566 1.00 0.00 C ATOM 622 O SER A 45 24.005 7.233 -2.073 1.00 0.00 O ATOM 623 CB SER A 45 22.405 4.770 -1.696 1.00 0.00 C ATOM 624 OG SER A 45 23.704 4.678 -1.139 1.00 0.00 O ATOM 0 H SER A 45 24.153 4.791 -3.678 1.00 0.00 H new ATOM 0 HA SER A 45 21.379 5.748 -3.310 1.00 0.00 H new ATOM 0 HB2 SER A 45 21.714 5.167 -0.952 1.00 0.00 H new ATOM 0 HB3 SER A 45 22.049 3.775 -1.963 1.00 0.00 H new ATOM 0 HG SER A 45 24.214 5.484 -1.363 1.00 0.00 H new ATOM 630 N GLY A 46 22.049 8.066 -2.811 1.00 0.00 N ATOM 631 CA GLY A 46 22.415 9.435 -2.500 1.00 0.00 C ATOM 632 C GLY A 46 21.557 10.029 -1.400 1.00 0.00 C ATOM 633 O GLY A 46 21.433 11.251 -1.332 1.00 0.00 O ATOM 0 H GLY A 46 21.121 7.952 -3.219 1.00 0.00 H new ATOM 0 HA2 GLY A 46 23.462 9.468 -2.198 1.00 0.00 H new ATOM 0 HA3 GLY A 46 22.323 10.046 -3.398 1.00 0.00 H new TER 637 GLY A 46 HETATM 638 ZN ZN A 201 1.018 3.581 0.876 1.00 0.00 ZN