USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 326 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 37:sc= 1.02 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= -0.112 USER MOD Single : A 8 SER OG : rot 180:sc=0.000995 USER MOD Single : A 11 LYS NZ :NH3+ 175:sc= 0.526 (180deg=0.272) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 141:sc= 0.719 (180deg=-0.195) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0135) USER MOD Single : A 32 GLN : amide:sc= -0.155 X(o=-0.16,f=-0.14) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 34:sc= 0.635 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.591 -16.665 3.932 1.00 0.00 N ATOM 2 CA GLY A 1 10.620 -17.207 4.866 1.00 0.00 C ATOM 3 C GLY A 1 9.456 -17.879 4.166 1.00 0.00 C ATOM 4 O GLY A 1 9.651 -18.676 3.248 1.00 0.00 O ATOM 0 H1 GLY A 1 12.367 -16.216 4.459 1.00 0.00 H new ATOM 0 H2 GLY A 1 11.972 -17.433 3.342 1.00 0.00 H new ATOM 0 H3 GLY A 1 11.131 -15.957 3.324 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.112 -17.927 5.520 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.244 -16.405 5.501 1.00 0.00 H new ATOM 8 N SER A 2 8.241 -17.560 4.601 1.00 0.00 N ATOM 9 CA SER A 2 7.041 -18.143 4.014 1.00 0.00 C ATOM 10 C SER A 2 6.798 -17.591 2.612 1.00 0.00 C ATOM 11 O SER A 2 6.277 -16.488 2.449 1.00 0.00 O ATOM 12 CB SER A 2 5.826 -17.864 4.901 1.00 0.00 C ATOM 13 OG SER A 2 5.575 -16.473 5.000 1.00 0.00 O ATOM 0 H SER A 2 8.062 -16.901 5.358 1.00 0.00 H new ATOM 0 HA SER A 2 7.189 -19.220 3.941 1.00 0.00 H new ATOM 0 HB2 SER A 2 4.950 -18.366 4.491 1.00 0.00 H new ATOM 0 HB3 SER A 2 5.995 -18.278 5.895 1.00 0.00 H new ATOM 0 HG SER A 2 5.761 -16.045 4.138 1.00 0.00 H new ATOM 19 N SER A 3 7.181 -18.367 1.603 1.00 0.00 N ATOM 20 CA SER A 3 7.010 -17.955 0.215 1.00 0.00 C ATOM 21 C SER A 3 5.558 -18.120 -0.226 1.00 0.00 C ATOM 22 O SER A 3 4.865 -19.037 0.213 1.00 0.00 O ATOM 23 CB SER A 3 7.927 -18.771 -0.698 1.00 0.00 C ATOM 24 OG SER A 3 9.273 -18.341 -0.584 1.00 0.00 O ATOM 0 H SER A 3 7.612 -19.284 1.721 1.00 0.00 H new ATOM 0 HA SER A 3 7.277 -16.901 0.139 1.00 0.00 H new ATOM 0 HB2 SER A 3 7.856 -19.828 -0.440 1.00 0.00 H new ATOM 0 HB3 SER A 3 7.597 -18.673 -1.732 1.00 0.00 H new ATOM 0 HG SER A 3 9.839 -18.879 -1.176 1.00 0.00 H new ATOM 30 N GLY A 4 5.105 -17.223 -1.096 1.00 0.00 N ATOM 31 CA GLY A 4 3.739 -17.286 -1.582 1.00 0.00 C ATOM 32 C GLY A 4 2.733 -16.829 -0.544 1.00 0.00 C ATOM 33 O GLY A 4 2.370 -17.587 0.355 1.00 0.00 O ATOM 0 H GLY A 4 5.659 -16.454 -1.473 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.645 -16.665 -2.473 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.509 -18.309 -1.880 1.00 0.00 H new ATOM 37 N SER A 5 2.282 -15.584 -0.667 1.00 0.00 N ATOM 38 CA SER A 5 1.316 -15.025 0.272 1.00 0.00 C ATOM 39 C SER A 5 0.049 -14.580 -0.453 1.00 0.00 C ATOM 40 O SER A 5 0.104 -13.778 -1.385 1.00 0.00 O ATOM 41 CB SER A 5 1.929 -13.843 1.024 1.00 0.00 C ATOM 42 OG SER A 5 1.015 -13.307 1.965 1.00 0.00 O ATOM 0 H SER A 5 2.570 -14.944 -1.407 1.00 0.00 H new ATOM 0 HA SER A 5 1.050 -15.803 0.988 1.00 0.00 H new ATOM 0 HB2 SER A 5 2.836 -14.165 1.536 1.00 0.00 H new ATOM 0 HB3 SER A 5 2.221 -13.069 0.315 1.00 0.00 H new ATOM 0 HG SER A 5 1.432 -12.554 2.433 1.00 0.00 H new ATOM 48 N SER A 6 -1.090 -15.108 -0.017 1.00 0.00 N ATOM 49 CA SER A 6 -2.371 -14.769 -0.626 1.00 0.00 C ATOM 50 C SER A 6 -3.505 -14.901 0.386 1.00 0.00 C ATOM 51 O SER A 6 -3.306 -15.383 1.500 1.00 0.00 O ATOM 52 CB SER A 6 -2.641 -15.670 -1.832 1.00 0.00 C ATOM 53 OG SER A 6 -1.557 -15.640 -2.744 1.00 0.00 O ATOM 0 H SER A 6 -1.152 -15.772 0.755 1.00 0.00 H new ATOM 0 HA SER A 6 -2.324 -13.732 -0.960 1.00 0.00 H new ATOM 0 HB2 SER A 6 -2.809 -16.693 -1.495 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.552 -15.346 -2.335 1.00 0.00 H new ATOM 0 HG SER A 6 -1.754 -16.225 -3.505 1.00 0.00 H new ATOM 59 N GLY A 7 -4.698 -14.467 -0.011 1.00 0.00 N ATOM 60 CA GLY A 7 -5.847 -14.545 0.871 1.00 0.00 C ATOM 61 C GLY A 7 -7.087 -15.058 0.166 1.00 0.00 C ATOM 62 O GLY A 7 -7.001 -15.609 -0.932 1.00 0.00 O ATOM 0 H GLY A 7 -4.888 -14.063 -0.928 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.613 -15.200 1.710 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.051 -13.557 1.285 1.00 0.00 H new ATOM 66 N SER A 8 -8.243 -14.878 0.797 1.00 0.00 N ATOM 67 CA SER A 8 -9.505 -15.332 0.225 1.00 0.00 C ATOM 68 C SER A 8 -10.229 -14.185 -0.472 1.00 0.00 C ATOM 69 O SER A 8 -11.439 -14.017 -0.324 1.00 0.00 O ATOM 70 CB SER A 8 -10.399 -15.927 1.315 1.00 0.00 C ATOM 71 OG SER A 8 -10.520 -15.041 2.415 1.00 0.00 O ATOM 0 H SER A 8 -8.332 -14.421 1.705 1.00 0.00 H new ATOM 0 HA SER A 8 -9.284 -16.102 -0.514 1.00 0.00 H new ATOM 0 HB2 SER A 8 -11.386 -16.139 0.904 1.00 0.00 H new ATOM 0 HB3 SER A 8 -9.983 -16.876 1.653 1.00 0.00 H new ATOM 0 HG SER A 8 -11.097 -15.443 3.097 1.00 0.00 H new ATOM 77 N GLY A 9 -9.478 -13.395 -1.235 1.00 0.00 N ATOM 78 CA GLY A 9 -10.064 -12.273 -1.944 1.00 0.00 C ATOM 79 C GLY A 9 -9.018 -11.324 -2.493 1.00 0.00 C ATOM 80 O GLY A 9 -8.300 -10.675 -1.733 1.00 0.00 O ATOM 0 H GLY A 9 -8.474 -13.513 -1.374 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -10.678 -12.646 -2.764 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -10.727 -11.729 -1.272 1.00 0.00 H new ATOM 84 N GLU A 10 -8.930 -11.244 -3.818 1.00 0.00 N ATOM 85 CA GLU A 10 -7.961 -10.369 -4.467 1.00 0.00 C ATOM 86 C GLU A 10 -8.599 -9.034 -4.841 1.00 0.00 C ATOM 87 O GLU A 10 -9.808 -8.949 -5.059 1.00 0.00 O ATOM 88 CB GLU A 10 -7.390 -11.041 -5.717 1.00 0.00 C ATOM 89 CG GLU A 10 -6.371 -12.127 -5.412 1.00 0.00 C ATOM 90 CD GLU A 10 -5.022 -11.564 -5.010 1.00 0.00 C ATOM 91 OE1 GLU A 10 -4.974 -10.401 -4.556 1.00 0.00 O ATOM 92 OE2 GLU A 10 -4.013 -12.286 -5.150 1.00 0.00 O ATOM 0 H GLU A 10 -9.518 -11.774 -4.462 1.00 0.00 H new ATOM 0 HA GLU A 10 -7.151 -10.181 -3.762 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -8.208 -11.473 -6.293 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -6.923 -10.283 -6.346 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -6.750 -12.761 -4.610 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -6.249 -12.762 -6.289 1.00 0.00 H new ATOM 99 N LYS A 11 -7.778 -7.992 -4.913 1.00 0.00 N ATOM 100 CA LYS A 11 -8.259 -6.660 -5.261 1.00 0.00 C ATOM 101 C LYS A 11 -8.238 -6.452 -6.771 1.00 0.00 C ATOM 102 O LYS A 11 -7.385 -6.983 -7.484 1.00 0.00 O ATOM 103 CB LYS A 11 -7.404 -5.591 -4.575 1.00 0.00 C ATOM 104 CG LYS A 11 -7.768 -5.364 -3.118 1.00 0.00 C ATOM 105 CD LYS A 11 -7.384 -6.555 -2.256 1.00 0.00 C ATOM 106 CE LYS A 11 -5.880 -6.627 -2.043 1.00 0.00 C ATOM 107 NZ LYS A 11 -5.402 -5.581 -1.096 1.00 0.00 N ATOM 0 H LYS A 11 -6.775 -8.044 -4.735 1.00 0.00 H new ATOM 0 HA LYS A 11 -9.288 -6.570 -4.914 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.355 -5.881 -4.638 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.508 -4.651 -5.117 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.264 -4.470 -2.751 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.840 -5.183 -3.034 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.886 -6.484 -1.291 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.730 -7.474 -2.729 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.614 -7.612 -1.660 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.372 -6.510 -3.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.387 -5.717 -0.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.556 -4.640 -1.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.929 -5.655 -0.202 1.00 0.00 H new ATOM 121 N PRO A 12 -9.196 -5.659 -7.274 1.00 0.00 N ATOM 122 CA PRO A 12 -9.306 -5.360 -8.705 1.00 0.00 C ATOM 123 C PRO A 12 -8.173 -4.469 -9.201 1.00 0.00 C ATOM 124 O PRO A 12 -7.610 -4.702 -10.271 1.00 0.00 O ATOM 125 CB PRO A 12 -10.647 -4.629 -8.812 1.00 0.00 C ATOM 126 CG PRO A 12 -10.862 -4.033 -7.463 1.00 0.00 C ATOM 127 CD PRO A 12 -10.244 -4.992 -6.484 1.00 0.00 C ATOM 0 HA PRO A 12 -9.246 -6.261 -9.315 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.618 -3.860 -9.584 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.452 -5.315 -9.075 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.397 -3.050 -7.392 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.925 -3.899 -7.260 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.827 -4.472 -5.621 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.976 -5.705 -6.104 1.00 0.00 H new ATOM 135 N TYR A 13 -7.842 -3.449 -8.417 1.00 0.00 N ATOM 136 CA TYR A 13 -6.776 -2.522 -8.778 1.00 0.00 C ATOM 137 C TYR A 13 -5.475 -2.885 -8.068 1.00 0.00 C ATOM 138 O TYR A 13 -5.481 -3.313 -6.914 1.00 0.00 O ATOM 139 CB TYR A 13 -7.179 -1.088 -8.427 1.00 0.00 C ATOM 140 CG TYR A 13 -8.594 -0.741 -8.830 1.00 0.00 C ATOM 141 CD1 TYR A 13 -8.879 -0.278 -10.109 1.00 0.00 C ATOM 142 CD2 TYR A 13 -9.646 -0.873 -7.932 1.00 0.00 C ATOM 143 CE1 TYR A 13 -10.170 0.041 -10.482 1.00 0.00 C ATOM 144 CE2 TYR A 13 -10.940 -0.558 -8.297 1.00 0.00 C ATOM 145 CZ TYR A 13 -11.197 -0.101 -9.572 1.00 0.00 C ATOM 146 OH TYR A 13 -12.485 0.216 -9.939 1.00 0.00 O ATOM 0 H TYR A 13 -8.297 -3.243 -7.527 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.614 -2.594 -9.853 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.070 -0.942 -7.352 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.491 -0.397 -8.914 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.077 -0.166 -10.824 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.448 -1.228 -6.931 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.374 0.399 -11.480 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.746 -0.669 -7.587 1.00 0.00 H new ATOM 0 HH TYR A 13 -13.089 0.059 -9.183 1.00 0.00 H new ATOM 156 N LYS A 14 -4.359 -2.710 -8.768 1.00 0.00 N ATOM 157 CA LYS A 14 -3.048 -3.016 -8.208 1.00 0.00 C ATOM 158 C LYS A 14 -2.002 -2.019 -8.695 1.00 0.00 C ATOM 159 O LYS A 14 -2.042 -1.572 -9.841 1.00 0.00 O ATOM 160 CB LYS A 14 -2.629 -4.438 -8.586 1.00 0.00 C ATOM 161 CG LYS A 14 -3.612 -5.504 -8.134 1.00 0.00 C ATOM 162 CD LYS A 14 -4.662 -5.782 -9.197 1.00 0.00 C ATOM 163 CE LYS A 14 -5.136 -7.226 -9.147 1.00 0.00 C ATOM 164 NZ LYS A 14 -6.365 -7.435 -9.961 1.00 0.00 N ATOM 0 H LYS A 14 -4.337 -2.358 -9.725 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.117 -2.941 -7.123 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.514 -4.498 -9.668 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.653 -4.648 -8.149 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.073 -6.423 -7.905 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.101 -5.183 -7.214 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.511 -5.114 -9.055 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.249 -5.567 -10.183 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.344 -7.881 -9.510 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.333 -7.508 -8.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -6.307 -8.352 -10.449 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -7.199 -7.426 -9.339 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -6.449 -6.674 -10.664 1.00 0.00 H new ATOM 178 N CYS A 15 -1.065 -1.675 -7.817 1.00 0.00 N ATOM 179 CA CYS A 15 -0.007 -0.732 -8.158 1.00 0.00 C ATOM 180 C CYS A 15 0.951 -1.336 -9.180 1.00 0.00 C ATOM 181 O CYS A 15 1.084 -2.556 -9.278 1.00 0.00 O ATOM 182 CB CYS A 15 0.763 -0.322 -6.901 1.00 0.00 C ATOM 183 SG CYS A 15 1.827 1.140 -7.125 1.00 0.00 S ATOM 0 H CYS A 15 -1.017 -2.036 -6.864 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.469 0.152 -8.598 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.051 -0.121 -6.101 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.379 -1.160 -6.576 1.00 0.00 H new ATOM 188 N VAL A 16 1.618 -0.473 -9.940 1.00 0.00 N ATOM 189 CA VAL A 16 2.565 -0.920 -10.955 1.00 0.00 C ATOM 190 C VAL A 16 4.003 -0.720 -10.490 1.00 0.00 C ATOM 191 O VAL A 16 4.939 -1.242 -11.094 1.00 0.00 O ATOM 192 CB VAL A 16 2.359 -0.170 -12.284 1.00 0.00 C ATOM 193 CG1 VAL A 16 2.774 1.286 -12.147 1.00 0.00 C ATOM 194 CG2 VAL A 16 3.131 -0.851 -13.404 1.00 0.00 C ATOM 0 H VAL A 16 1.520 0.540 -9.872 1.00 0.00 H new ATOM 0 HA VAL A 16 2.381 -1.983 -11.114 1.00 0.00 H new ATOM 0 HB VAL A 16 1.299 -0.197 -12.536 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.621 1.799 -13.097 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.172 1.765 -11.375 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.827 1.340 -11.871 1.00 0.00 H new ATOM 0 HG21 VAL A 16 2.974 -0.308 -14.336 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.194 -0.857 -13.162 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.779 -1.876 -13.518 1.00 0.00 H new ATOM 204 N GLU A 17 4.171 0.039 -9.411 1.00 0.00 N ATOM 205 CA GLU A 17 5.496 0.308 -8.865 1.00 0.00 C ATOM 206 C GLU A 17 5.938 -0.816 -7.933 1.00 0.00 C ATOM 207 O GLU A 17 7.080 -1.274 -7.991 1.00 0.00 O ATOM 208 CB GLU A 17 5.502 1.641 -8.114 1.00 0.00 C ATOM 209 CG GLU A 17 5.541 2.855 -9.028 1.00 0.00 C ATOM 210 CD GLU A 17 6.928 3.127 -9.577 1.00 0.00 C ATOM 211 OE1 GLU A 17 7.716 2.165 -9.700 1.00 0.00 O ATOM 212 OE2 GLU A 17 7.227 4.300 -9.882 1.00 0.00 O ATOM 0 H GLU A 17 3.406 0.478 -8.898 1.00 0.00 H new ATOM 0 HA GLU A 17 6.199 0.365 -9.696 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.613 1.698 -7.486 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.365 1.670 -7.449 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.849 2.704 -9.857 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.194 3.730 -8.479 1.00 0.00 H new ATOM 219 N CYS A 18 5.027 -1.255 -7.071 1.00 0.00 N ATOM 220 CA CYS A 18 5.321 -2.324 -6.125 1.00 0.00 C ATOM 221 C CYS A 18 4.443 -3.544 -6.392 1.00 0.00 C ATOM 222 O CYS A 18 4.909 -4.681 -6.336 1.00 0.00 O ATOM 223 CB CYS A 18 5.111 -1.835 -4.690 1.00 0.00 C ATOM 224 SG CYS A 18 3.503 -1.027 -4.408 1.00 0.00 S ATOM 0 H CYS A 18 4.078 -0.886 -7.008 1.00 0.00 H new ATOM 0 HA CYS A 18 6.364 -2.614 -6.255 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.204 -2.683 -4.011 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.907 -1.135 -4.436 1.00 0.00 H new ATOM 229 N GLY A 19 3.169 -3.297 -6.682 1.00 0.00 N ATOM 230 CA GLY A 19 2.247 -4.384 -6.953 1.00 0.00 C ATOM 231 C GLY A 19 1.169 -4.507 -5.895 1.00 0.00 C ATOM 232 O GLY A 19 0.449 -5.505 -5.844 1.00 0.00 O ATOM 0 H GLY A 19 2.760 -2.364 -6.734 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.781 -4.227 -7.926 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.802 -5.320 -7.013 1.00 0.00 H new ATOM 236 N LYS A 20 1.058 -3.492 -5.045 1.00 0.00 N ATOM 237 CA LYS A 20 0.060 -3.490 -3.981 1.00 0.00 C ATOM 238 C LYS A 20 -1.341 -3.693 -4.549 1.00 0.00 C ATOM 239 O LYS A 20 -1.550 -3.607 -5.758 1.00 0.00 O ATOM 240 CB LYS A 20 0.121 -2.175 -3.200 1.00 0.00 C ATOM 241 CG LYS A 20 -0.168 -2.335 -1.718 1.00 0.00 C ATOM 242 CD LYS A 20 0.937 -3.105 -1.014 1.00 0.00 C ATOM 243 CE LYS A 20 2.052 -2.181 -0.550 1.00 0.00 C ATOM 244 NZ LYS A 20 2.954 -2.849 0.429 1.00 0.00 N ATOM 0 H LYS A 20 1.647 -2.660 -5.072 1.00 0.00 H new ATOM 0 HA LYS A 20 0.282 -4.317 -3.306 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.110 -1.734 -3.323 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.596 -1.474 -3.628 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.277 -1.352 -1.259 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.117 -2.855 -1.585 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.523 -3.636 -0.157 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.344 -3.858 -1.689 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.632 -1.851 -1.412 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.620 -1.289 -0.096 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.701 -2.187 0.721 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.405 -3.142 1.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.387 -3.686 -0.012 1.00 0.00 H new ATOM 258 N GLY A 21 -2.299 -3.961 -3.666 1.00 0.00 N ATOM 259 CA GLY A 21 -3.668 -4.170 -4.099 1.00 0.00 C ATOM 260 C GLY A 21 -4.663 -3.365 -3.285 1.00 0.00 C ATOM 261 O GLY A 21 -4.638 -3.397 -2.055 1.00 0.00 O ATOM 0 H GLY A 21 -2.151 -4.037 -2.660 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.759 -3.898 -5.151 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.913 -5.229 -4.022 1.00 0.00 H new ATOM 265 N TYR A 22 -5.539 -2.641 -3.973 1.00 0.00 N ATOM 266 CA TYR A 22 -6.543 -1.821 -3.306 1.00 0.00 C ATOM 267 C TYR A 22 -7.937 -2.119 -3.848 1.00 0.00 C ATOM 268 O TYR A 22 -8.138 -2.216 -5.059 1.00 0.00 O ATOM 269 CB TYR A 22 -6.220 -0.337 -3.484 1.00 0.00 C ATOM 270 CG TYR A 22 -5.016 0.121 -2.692 1.00 0.00 C ATOM 271 CD1 TYR A 22 -3.727 -0.187 -3.111 1.00 0.00 C ATOM 272 CD2 TYR A 22 -5.167 0.861 -1.526 1.00 0.00 C ATOM 273 CE1 TYR A 22 -2.624 0.228 -2.390 1.00 0.00 C ATOM 274 CE2 TYR A 22 -4.070 1.282 -0.800 1.00 0.00 C ATOM 275 CZ TYR A 22 -2.800 0.962 -1.236 1.00 0.00 C ATOM 276 OH TYR A 22 -1.704 1.379 -0.516 1.00 0.00 O ATOM 0 H TYR A 22 -5.574 -2.605 -4.992 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.527 -2.064 -2.244 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -6.047 -0.136 -4.541 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -7.086 0.253 -3.185 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -3.585 -0.760 -4.015 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -6.159 1.111 -1.181 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -1.629 -0.021 -2.728 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -4.205 1.858 0.103 1.00 0.00 H new ATOM 0 HH TYR A 22 -2.001 1.885 0.269 1.00 0.00 H new ATOM 286 N LYS A 23 -8.899 -2.262 -2.943 1.00 0.00 N ATOM 287 CA LYS A 23 -10.277 -2.547 -3.328 1.00 0.00 C ATOM 288 C LYS A 23 -10.908 -1.344 -4.022 1.00 0.00 C ATOM 289 O LYS A 23 -11.826 -1.491 -4.828 1.00 0.00 O ATOM 290 CB LYS A 23 -11.102 -2.931 -2.098 1.00 0.00 C ATOM 291 CG LYS A 23 -10.742 -4.290 -1.524 1.00 0.00 C ATOM 292 CD LYS A 23 -11.190 -5.419 -2.437 1.00 0.00 C ATOM 293 CE LYS A 23 -12.697 -5.619 -2.377 1.00 0.00 C ATOM 294 NZ LYS A 23 -13.114 -6.324 -1.134 1.00 0.00 N ATOM 0 H LYS A 23 -8.750 -2.185 -1.937 1.00 0.00 H new ATOM 0 HA LYS A 23 -10.268 -3.383 -4.027 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.964 -2.172 -1.327 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -12.159 -2.927 -2.364 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -9.664 -4.348 -1.374 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -11.207 -4.407 -0.545 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -10.891 -5.200 -3.462 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -10.687 -6.342 -2.149 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -13.194 -4.650 -2.429 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -13.022 -6.192 -3.246 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -14.141 -6.486 -1.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -12.621 -7.237 -1.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -12.872 -5.742 -0.307 1.00 0.00 H new ATOM 308 N ARG A 24 -10.408 -0.154 -3.703 1.00 0.00 N ATOM 309 CA ARG A 24 -10.923 1.074 -4.296 1.00 0.00 C ATOM 310 C ARG A 24 -9.817 1.831 -5.026 1.00 0.00 C ATOM 311 O ARG A 24 -8.960 2.454 -4.399 1.00 0.00 O ATOM 312 CB ARG A 24 -11.540 1.967 -3.218 1.00 0.00 C ATOM 313 CG ARG A 24 -11.713 3.414 -3.650 1.00 0.00 C ATOM 314 CD ARG A 24 -12.774 3.549 -4.730 1.00 0.00 C ATOM 315 NE ARG A 24 -14.075 3.058 -4.285 1.00 0.00 N ATOM 316 CZ ARG A 24 -15.221 3.363 -4.884 1.00 0.00 C ATOM 317 NH1 ARG A 24 -15.226 4.154 -5.948 1.00 0.00 N ATOM 318 NH2 ARG A 24 -16.364 2.876 -4.419 1.00 0.00 N ATOM 0 H ARG A 24 -9.647 -0.015 -3.038 1.00 0.00 H new ATOM 0 HA ARG A 24 -11.693 0.803 -5.019 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.512 1.562 -2.936 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -10.911 1.935 -2.328 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -11.990 4.022 -2.788 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -10.764 3.800 -4.021 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -12.862 4.595 -5.022 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -12.462 2.996 -5.616 1.00 0.00 H new ATOM 0 HE ARG A 24 -14.106 2.447 -3.469 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -14.349 4.530 -6.308 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -16.107 4.387 -6.406 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -16.364 2.267 -3.601 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -17.243 3.111 -4.880 1.00 0.00 H new ATOM 332 N ARG A 25 -9.844 1.772 -6.353 1.00 0.00 N ATOM 333 CA ARG A 25 -8.843 2.450 -7.168 1.00 0.00 C ATOM 334 C ARG A 25 -8.441 3.781 -6.540 1.00 0.00 C ATOM 335 O ARG A 25 -7.255 4.102 -6.444 1.00 0.00 O ATOM 336 CB ARG A 25 -9.378 2.683 -8.583 1.00 0.00 C ATOM 337 CG ARG A 25 -8.304 3.080 -9.582 1.00 0.00 C ATOM 338 CD ARG A 25 -8.906 3.453 -10.928 1.00 0.00 C ATOM 339 NE ARG A 25 -7.974 4.217 -11.752 1.00 0.00 N ATOM 340 CZ ARG A 25 -7.043 3.659 -12.517 1.00 0.00 C ATOM 341 NH1 ARG A 25 -6.921 2.340 -12.564 1.00 0.00 N ATOM 342 NH2 ARG A 25 -6.231 4.422 -13.239 1.00 0.00 N ATOM 0 H ARG A 25 -10.548 1.262 -6.887 1.00 0.00 H new ATOM 0 HA ARG A 25 -7.961 1.811 -7.221 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.868 1.774 -8.931 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.139 3.463 -8.551 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -7.735 3.923 -9.190 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.603 2.255 -9.712 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -9.199 2.546 -11.458 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -9.813 4.037 -10.770 1.00 0.00 H new ATOM 0 HE ARG A 25 -8.042 5.235 -11.739 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -7.543 1.750 -12.011 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -6.205 1.915 -13.153 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -6.322 5.437 -13.206 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -5.516 3.993 -13.826 1.00 0.00 H new ATOM 356 N LEU A 26 -9.435 4.553 -6.114 1.00 0.00 N ATOM 357 CA LEU A 26 -9.186 5.850 -5.495 1.00 0.00 C ATOM 358 C LEU A 26 -8.071 5.753 -4.459 1.00 0.00 C ATOM 359 O LEU A 26 -7.136 6.554 -4.461 1.00 0.00 O ATOM 360 CB LEU A 26 -10.463 6.378 -4.840 1.00 0.00 C ATOM 361 CG LEU A 26 -10.437 7.844 -4.405 1.00 0.00 C ATOM 362 CD1 LEU A 26 -9.248 8.110 -3.494 1.00 0.00 C ATOM 363 CD2 LEU A 26 -10.397 8.760 -5.619 1.00 0.00 C ATOM 0 H LEU A 26 -10.421 4.303 -6.186 1.00 0.00 H new ATOM 0 HA LEU A 26 -8.872 6.544 -6.275 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -11.289 6.241 -5.538 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -10.680 5.764 -3.966 1.00 0.00 H new ATOM 0 HG LEU A 26 -11.350 8.054 -3.847 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -9.246 9.158 -3.195 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -9.321 7.480 -2.608 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -8.324 7.883 -4.026 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -10.379 9.799 -5.290 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -9.502 8.549 -6.205 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -11.281 8.589 -6.233 1.00 0.00 H new ATOM 375 N ASP A 27 -8.176 4.767 -3.575 1.00 0.00 N ATOM 376 CA ASP A 27 -7.175 4.563 -2.534 1.00 0.00 C ATOM 377 C ASP A 27 -5.787 4.388 -3.142 1.00 0.00 C ATOM 378 O ASP A 27 -4.838 5.072 -2.757 1.00 0.00 O ATOM 379 CB ASP A 27 -7.532 3.342 -1.686 1.00 0.00 C ATOM 380 CG ASP A 27 -8.744 3.581 -0.807 1.00 0.00 C ATOM 381 OD1 ASP A 27 -9.011 4.754 -0.473 1.00 0.00 O ATOM 382 OD2 ASP A 27 -9.424 2.596 -0.452 1.00 0.00 O ATOM 0 H ASP A 27 -8.944 4.096 -3.558 1.00 0.00 H new ATOM 0 HA ASP A 27 -7.164 5.447 -1.897 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -7.724 2.492 -2.341 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -6.680 3.076 -1.060 1.00 0.00 H new ATOM 387 N LEU A 28 -5.675 3.467 -4.093 1.00 0.00 N ATOM 388 CA LEU A 28 -4.402 3.200 -4.754 1.00 0.00 C ATOM 389 C LEU A 28 -3.853 4.463 -5.408 1.00 0.00 C ATOM 390 O LEU A 28 -2.696 4.829 -5.201 1.00 0.00 O ATOM 391 CB LEU A 28 -4.571 2.100 -5.804 1.00 0.00 C ATOM 392 CG LEU A 28 -3.438 1.964 -6.821 1.00 0.00 C ATOM 393 CD1 LEU A 28 -2.398 0.969 -6.332 1.00 0.00 C ATOM 394 CD2 LEU A 28 -3.986 1.542 -8.177 1.00 0.00 C ATOM 0 H LEU A 28 -6.450 2.893 -4.424 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.691 2.866 -3.998 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.685 1.147 -5.288 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.499 2.282 -6.346 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.957 2.936 -6.932 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.599 0.886 -7.069 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.983 1.313 -5.385 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.865 -0.006 -6.191 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.165 1.450 -8.888 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.493 0.582 -8.082 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.693 2.292 -8.533 1.00 0.00 H new ATOM 406 N ASP A 29 -4.692 5.127 -6.197 1.00 0.00 N ATOM 407 CA ASP A 29 -4.292 6.352 -6.879 1.00 0.00 C ATOM 408 C ASP A 29 -3.536 7.280 -5.933 1.00 0.00 C ATOM 409 O ASP A 29 -2.592 7.960 -6.335 1.00 0.00 O ATOM 410 CB ASP A 29 -5.518 7.070 -7.445 1.00 0.00 C ATOM 411 CG ASP A 29 -5.175 7.961 -8.622 1.00 0.00 C ATOM 412 OD1 ASP A 29 -4.440 7.501 -9.521 1.00 0.00 O ATOM 413 OD2 ASP A 29 -5.641 9.120 -8.645 1.00 0.00 O ATOM 0 H ASP A 29 -5.653 4.837 -6.380 1.00 0.00 H new ATOM 0 HA ASP A 29 -3.628 6.080 -7.700 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -6.257 6.331 -7.756 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -5.978 7.671 -6.660 1.00 0.00 H new ATOM 418 N PHE A 30 -3.958 7.302 -4.673 1.00 0.00 N ATOM 419 CA PHE A 30 -3.323 8.148 -3.669 1.00 0.00 C ATOM 420 C PHE A 30 -2.021 7.523 -3.176 1.00 0.00 C ATOM 421 O PHE A 30 -1.114 8.223 -2.726 1.00 0.00 O ATOM 422 CB PHE A 30 -4.271 8.376 -2.490 1.00 0.00 C ATOM 423 CG PHE A 30 -4.025 9.669 -1.765 1.00 0.00 C ATOM 424 CD1 PHE A 30 -2.938 9.808 -0.918 1.00 0.00 C ATOM 425 CD2 PHE A 30 -4.883 10.745 -1.930 1.00 0.00 C ATOM 426 CE1 PHE A 30 -2.709 10.996 -0.249 1.00 0.00 C ATOM 427 CE2 PHE A 30 -4.659 11.935 -1.265 1.00 0.00 C ATOM 428 CZ PHE A 30 -3.571 12.060 -0.423 1.00 0.00 C ATOM 0 H PHE A 30 -4.737 6.744 -4.323 1.00 0.00 H new ATOM 0 HA PHE A 30 -3.093 9.108 -4.132 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -5.299 8.362 -2.852 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -4.169 7.549 -1.787 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -2.261 8.978 -0.778 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -5.736 10.652 -2.586 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -1.857 11.091 0.408 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -5.334 12.767 -1.403 1.00 0.00 H new ATOM 0 HZ PHE A 30 -3.395 12.989 0.099 1.00 0.00 H new ATOM 438 N HIS A 31 -1.937 6.199 -3.263 1.00 0.00 N ATOM 439 CA HIS A 31 -0.747 5.477 -2.826 1.00 0.00 C ATOM 440 C HIS A 31 0.434 5.770 -3.746 1.00 0.00 C ATOM 441 O HIS A 31 1.523 6.110 -3.284 1.00 0.00 O ATOM 442 CB HIS A 31 -1.021 3.974 -2.791 1.00 0.00 C ATOM 443 CG HIS A 31 0.201 3.137 -3.015 1.00 0.00 C ATOM 444 ND1 HIS A 31 1.134 2.889 -2.030 1.00 0.00 N ATOM 445 CD2 HIS A 31 0.640 2.489 -4.119 1.00 0.00 C ATOM 446 CE1 HIS A 31 2.095 2.125 -2.519 1.00 0.00 C ATOM 447 NE2 HIS A 31 1.819 1.868 -3.785 1.00 0.00 N ATOM 0 H HIS A 31 -2.679 5.604 -3.632 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.495 5.816 -1.821 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.457 3.715 -1.826 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.763 3.730 -3.552 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.089 3.240 -1.073 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.154 2.465 -5.083 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.959 1.771 -1.976 1.00 0.00 H new ATOM 455 N GLN A 32 0.210 5.635 -5.050 1.00 0.00 N ATOM 456 CA GLN A 32 1.257 5.884 -6.034 1.00 0.00 C ATOM 457 C GLN A 32 2.058 7.131 -5.673 1.00 0.00 C ATOM 458 O GLN A 32 3.233 7.248 -6.022 1.00 0.00 O ATOM 459 CB GLN A 32 0.648 6.041 -7.428 1.00 0.00 C ATOM 460 CG GLN A 32 0.168 4.731 -8.033 1.00 0.00 C ATOM 461 CD GLN A 32 -0.822 4.938 -9.162 1.00 0.00 C ATOM 462 OE1 GLN A 32 -0.709 5.890 -9.936 1.00 0.00 O ATOM 463 NE2 GLN A 32 -1.801 4.046 -9.263 1.00 0.00 N ATOM 0 H GLN A 32 -0.686 5.355 -5.449 1.00 0.00 H new ATOM 0 HA GLN A 32 1.932 5.028 -6.034 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.191 6.735 -7.373 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.389 6.488 -8.091 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.026 4.171 -8.405 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.295 4.124 -7.255 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.857 3.273 -8.600 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.497 4.134 -10.003 1.00 0.00 H new ATOM 472 N ARG A 33 1.415 8.059 -4.972 1.00 0.00 N ATOM 473 CA ARG A 33 2.068 9.298 -4.565 1.00 0.00 C ATOM 474 C ARG A 33 3.426 9.013 -3.930 1.00 0.00 C ATOM 475 O ARG A 33 4.412 9.690 -4.219 1.00 0.00 O ATOM 476 CB ARG A 33 1.183 10.066 -3.582 1.00 0.00 C ATOM 477 CG ARG A 33 -0.066 10.654 -4.218 1.00 0.00 C ATOM 478 CD ARG A 33 -0.955 11.325 -3.183 1.00 0.00 C ATOM 479 NE ARG A 33 -0.479 12.661 -2.835 1.00 0.00 N ATOM 480 CZ ARG A 33 -0.701 13.738 -3.582 1.00 0.00 C ATOM 481 NH1 ARG A 33 -1.388 13.635 -4.711 1.00 0.00 N ATOM 482 NH2 ARG A 33 -0.235 14.920 -3.199 1.00 0.00 N ATOM 0 H ARG A 33 0.443 7.977 -4.674 1.00 0.00 H new ATOM 0 HA ARG A 33 2.224 9.908 -5.455 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.888 9.398 -2.773 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.766 10.871 -3.134 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.219 11.380 -4.979 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.624 9.865 -4.723 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.973 11.392 -3.568 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.994 10.709 -2.285 1.00 0.00 H new ATOM 0 HE ARG A 33 0.053 12.774 -1.972 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.748 12.728 -5.008 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.557 14.463 -5.282 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.294 15.003 -2.331 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -0.406 15.746 -3.773 1.00 0.00 H new ATOM 496 N VAL A 34 3.468 8.008 -3.061 1.00 0.00 N ATOM 497 CA VAL A 34 4.704 7.633 -2.385 1.00 0.00 C ATOM 498 C VAL A 34 5.794 7.277 -3.389 1.00 0.00 C ATOM 499 O VAL A 34 6.969 7.577 -3.179 1.00 0.00 O ATOM 500 CB VAL A 34 4.485 6.440 -1.436 1.00 0.00 C ATOM 501 CG1 VAL A 34 3.423 6.770 -0.399 1.00 0.00 C ATOM 502 CG2 VAL A 34 4.104 5.196 -2.224 1.00 0.00 C ATOM 0 H VAL A 34 2.660 7.439 -2.809 1.00 0.00 H new ATOM 0 HA VAL A 34 5.021 8.498 -1.802 1.00 0.00 H new ATOM 0 HB VAL A 34 5.419 6.239 -0.912 1.00 0.00 H new ATOM 0 HG11 VAL A 34 3.282 5.915 0.262 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.741 7.633 0.186 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.483 6.999 -0.901 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.953 4.363 -1.538 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.183 5.383 -2.776 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.903 4.950 -2.924 1.00 0.00 H new ATOM 512 N HIS A 35 5.396 6.634 -4.483 1.00 0.00 N ATOM 513 CA HIS A 35 6.339 6.237 -5.522 1.00 0.00 C ATOM 514 C HIS A 35 6.845 7.454 -6.291 1.00 0.00 C ATOM 515 O HIS A 35 7.972 7.465 -6.787 1.00 0.00 O ATOM 516 CB HIS A 35 5.682 5.247 -6.485 1.00 0.00 C ATOM 517 CG HIS A 35 5.508 3.876 -5.908 1.00 0.00 C ATOM 518 ND1 HIS A 35 6.567 3.044 -5.614 1.00 0.00 N ATOM 519 CD2 HIS A 35 4.390 3.193 -5.571 1.00 0.00 C ATOM 520 CE1 HIS A 35 6.108 1.908 -5.121 1.00 0.00 C ATOM 521 NE2 HIS A 35 4.789 1.973 -5.084 1.00 0.00 N ATOM 0 H HIS A 35 4.427 6.377 -4.672 1.00 0.00 H new ATOM 0 HA HIS A 35 7.190 5.754 -5.041 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.707 5.634 -6.782 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.286 5.178 -7.390 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.551 3.270 -5.755 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.373 3.542 -5.667 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.709 1.069 -4.802 1.00 0.00 H new ATOM 529 N THR A 36 6.003 8.479 -6.388 1.00 0.00 N ATOM 530 CA THR A 36 6.364 9.700 -7.097 1.00 0.00 C ATOM 531 C THR A 36 6.823 10.783 -6.129 1.00 0.00 C ATOM 532 O THR A 36 6.139 11.088 -5.153 1.00 0.00 O ATOM 533 CB THR A 36 5.182 10.236 -7.928 1.00 0.00 C ATOM 534 OG1 THR A 36 5.504 11.525 -8.461 1.00 0.00 O ATOM 535 CG2 THR A 36 3.924 10.333 -7.079 1.00 0.00 C ATOM 0 H THR A 36 5.066 8.487 -5.984 1.00 0.00 H new ATOM 0 HA THR A 36 7.185 9.446 -7.768 1.00 0.00 H new ATOM 0 HB THR A 36 4.996 9.540 -8.746 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.749 11.859 -8.989 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.103 10.714 -7.687 1.00 0.00 H new ATOM 0 HG22 THR A 36 3.665 9.345 -6.698 1.00 0.00 H new ATOM 0 HG23 THR A 36 4.101 11.010 -6.243 1.00 0.00 H new ATOM 543 N GLY A 37 7.987 11.363 -6.406 1.00 0.00 N ATOM 544 CA GLY A 37 8.518 12.408 -5.549 1.00 0.00 C ATOM 545 C GLY A 37 9.905 12.853 -5.969 1.00 0.00 C ATOM 546 O GLY A 37 10.089 13.979 -6.428 1.00 0.00 O ATOM 0 H GLY A 37 8.572 11.128 -7.208 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.844 13.265 -5.566 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.551 12.048 -4.521 1.00 0.00 H new ATOM 550 N GLU A 38 10.883 11.967 -5.809 1.00 0.00 N ATOM 551 CA GLU A 38 12.260 12.277 -6.173 1.00 0.00 C ATOM 552 C GLU A 38 12.557 11.839 -7.604 1.00 0.00 C ATOM 553 O GLU A 38 12.135 10.767 -8.038 1.00 0.00 O ATOM 554 CB GLU A 38 13.232 11.594 -5.208 1.00 0.00 C ATOM 555 CG GLU A 38 13.352 10.095 -5.425 1.00 0.00 C ATOM 556 CD GLU A 38 14.209 9.420 -4.371 1.00 0.00 C ATOM 557 OE1 GLU A 38 15.429 9.686 -4.340 1.00 0.00 O ATOM 558 OE2 GLU A 38 13.661 8.625 -3.579 1.00 0.00 O ATOM 0 H GLU A 38 10.747 11.030 -5.430 1.00 0.00 H new ATOM 0 HA GLU A 38 12.391 13.357 -6.107 1.00 0.00 H new ATOM 0 HB2 GLU A 38 14.217 12.048 -5.316 1.00 0.00 H new ATOM 0 HB3 GLU A 38 12.905 11.780 -4.185 1.00 0.00 H new ATOM 0 HG2 GLU A 38 12.357 9.650 -5.419 1.00 0.00 H new ATOM 0 HG3 GLU A 38 13.779 9.907 -6.410 1.00 0.00 H new ATOM 565 N LYS A 39 13.285 12.678 -8.334 1.00 0.00 N ATOM 566 CA LYS A 39 13.639 12.380 -9.716 1.00 0.00 C ATOM 567 C LYS A 39 15.067 11.852 -9.810 1.00 0.00 C ATOM 568 O LYS A 39 15.978 12.377 -9.168 1.00 0.00 O ATOM 569 CB LYS A 39 13.489 13.631 -10.584 1.00 0.00 C ATOM 570 CG LYS A 39 14.029 14.892 -9.932 1.00 0.00 C ATOM 571 CD LYS A 39 14.259 15.994 -10.953 1.00 0.00 C ATOM 572 CE LYS A 39 13.021 16.860 -11.127 1.00 0.00 C ATOM 573 NZ LYS A 39 12.944 17.450 -12.492 1.00 0.00 N ATOM 0 H LYS A 39 13.641 13.570 -7.991 1.00 0.00 H new ATOM 0 HA LYS A 39 12.960 11.609 -10.080 1.00 0.00 H new ATOM 0 HB2 LYS A 39 14.007 13.471 -11.530 1.00 0.00 H new ATOM 0 HB3 LYS A 39 12.434 13.776 -10.818 1.00 0.00 H new ATOM 0 HG2 LYS A 39 13.328 15.239 -9.173 1.00 0.00 H new ATOM 0 HG3 LYS A 39 14.965 14.666 -9.422 1.00 0.00 H new ATOM 0 HD2 LYS A 39 15.097 16.615 -10.637 1.00 0.00 H new ATOM 0 HD3 LYS A 39 14.533 15.552 -11.911 1.00 0.00 H new ATOM 0 HE2 LYS A 39 12.130 16.261 -10.939 1.00 0.00 H new ATOM 0 HE3 LYS A 39 13.030 17.659 -10.386 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 12.086 18.033 -12.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 13.782 18.042 -12.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 12.910 16.687 -13.198 1.00 0.00 H new ATOM 587 N LEU A 40 15.257 10.812 -10.615 1.00 0.00 N ATOM 588 CA LEU A 40 16.575 10.214 -10.794 1.00 0.00 C ATOM 589 C LEU A 40 17.200 10.658 -12.113 1.00 0.00 C ATOM 590 O LEU A 40 18.412 10.555 -12.304 1.00 0.00 O ATOM 591 CB LEU A 40 16.475 8.688 -10.753 1.00 0.00 C ATOM 592 CG LEU A 40 15.886 8.020 -11.996 1.00 0.00 C ATOM 593 CD1 LEU A 40 16.474 6.630 -12.184 1.00 0.00 C ATOM 594 CD2 LEU A 40 14.370 7.950 -11.897 1.00 0.00 C ATOM 0 H LEU A 40 14.515 10.366 -11.154 1.00 0.00 H new ATOM 0 HA LEU A 40 17.214 10.552 -9.978 1.00 0.00 H new ATOM 0 HB2 LEU A 40 17.473 8.283 -10.586 1.00 0.00 H new ATOM 0 HB3 LEU A 40 15.869 8.407 -9.892 1.00 0.00 H new ATOM 0 HG LEU A 40 16.145 8.623 -12.866 1.00 0.00 H new ATOM 0 HD11 LEU A 40 16.043 6.170 -13.073 1.00 0.00 H new ATOM 0 HD12 LEU A 40 17.555 6.705 -12.302 1.00 0.00 H new ATOM 0 HD13 LEU A 40 16.246 6.017 -11.312 1.00 0.00 H new ATOM 0 HD21 LEU A 40 13.969 7.472 -12.790 1.00 0.00 H new ATOM 0 HD22 LEU A 40 14.089 7.370 -11.018 1.00 0.00 H new ATOM 0 HD23 LEU A 40 13.964 8.958 -11.812 1.00 0.00 H new ATOM 606 N SER A 41 16.364 11.154 -13.020 1.00 0.00 N ATOM 607 CA SER A 41 16.834 11.613 -14.323 1.00 0.00 C ATOM 608 C SER A 41 17.765 12.812 -14.172 1.00 0.00 C ATOM 609 O SER A 41 17.370 13.859 -13.660 1.00 0.00 O ATOM 610 CB SER A 41 15.648 11.982 -15.215 1.00 0.00 C ATOM 611 OG SER A 41 14.979 13.131 -14.725 1.00 0.00 O ATOM 0 H SER A 41 15.358 11.248 -12.877 1.00 0.00 H new ATOM 0 HA SER A 41 17.390 10.800 -14.789 1.00 0.00 H new ATOM 0 HB2 SER A 41 15.997 12.166 -16.231 1.00 0.00 H new ATOM 0 HB3 SER A 41 14.951 11.145 -15.264 1.00 0.00 H new ATOM 0 HG SER A 41 15.629 13.736 -14.311 1.00 0.00 H new ATOM 617 N GLY A 42 19.006 12.651 -14.623 1.00 0.00 N ATOM 618 CA GLY A 42 19.975 13.727 -14.531 1.00 0.00 C ATOM 619 C GLY A 42 20.906 13.774 -15.726 1.00 0.00 C ATOM 620 O GLY A 42 22.089 13.449 -15.631 1.00 0.00 O ATOM 0 H GLY A 42 19.357 11.794 -15.050 1.00 0.00 H new ATOM 0 HA2 GLY A 42 19.450 14.678 -14.446 1.00 0.00 H new ATOM 0 HA3 GLY A 42 20.563 13.605 -13.621 1.00 0.00 H new ATOM 624 N PRO A 43 20.368 14.184 -16.884 1.00 0.00 N ATOM 625 CA PRO A 43 21.141 14.281 -18.126 1.00 0.00 C ATOM 626 C PRO A 43 22.163 15.412 -18.086 1.00 0.00 C ATOM 627 O PRO A 43 22.907 15.623 -19.044 1.00 0.00 O ATOM 628 CB PRO A 43 20.075 14.561 -19.187 1.00 0.00 C ATOM 629 CG PRO A 43 18.958 15.205 -18.441 1.00 0.00 C ATOM 630 CD PRO A 43 18.964 14.586 -17.071 1.00 0.00 C ATOM 0 HA PRO A 43 21.723 13.379 -18.315 1.00 0.00 H new ATOM 0 HB2 PRO A 43 20.458 15.216 -19.970 1.00 0.00 H new ATOM 0 HB3 PRO A 43 19.748 13.641 -19.672 1.00 0.00 H new ATOM 0 HG2 PRO A 43 19.099 16.284 -18.382 1.00 0.00 H new ATOM 0 HG3 PRO A 43 18.005 15.035 -18.942 1.00 0.00 H new ATOM 0 HD2 PRO A 43 18.644 15.296 -16.308 1.00 0.00 H new ATOM 0 HD3 PRO A 43 18.290 13.731 -17.013 1.00 0.00 H new ATOM 638 N SER A 44 22.194 16.137 -16.972 1.00 0.00 N ATOM 639 CA SER A 44 23.122 17.249 -16.809 1.00 0.00 C ATOM 640 C SER A 44 24.330 16.831 -15.976 1.00 0.00 C ATOM 641 O SER A 44 25.474 16.961 -16.412 1.00 0.00 O ATOM 642 CB SER A 44 22.419 18.436 -16.148 1.00 0.00 C ATOM 643 OG SER A 44 23.344 19.456 -15.814 1.00 0.00 O ATOM 0 H SER A 44 21.587 15.974 -16.169 1.00 0.00 H new ATOM 0 HA SER A 44 23.470 17.547 -17.798 1.00 0.00 H new ATOM 0 HB2 SER A 44 21.661 18.835 -16.822 1.00 0.00 H new ATOM 0 HB3 SER A 44 21.902 18.101 -15.249 1.00 0.00 H new ATOM 0 HG SER A 44 22.869 20.204 -15.394 1.00 0.00 H new ATOM 649 N SER A 45 24.066 16.329 -14.774 1.00 0.00 N ATOM 650 CA SER A 45 25.131 15.895 -13.876 1.00 0.00 C ATOM 651 C SER A 45 25.415 14.406 -14.051 1.00 0.00 C ATOM 652 O SER A 45 24.503 13.610 -14.269 1.00 0.00 O ATOM 653 CB SER A 45 24.752 16.186 -12.423 1.00 0.00 C ATOM 654 OG SER A 45 25.870 16.040 -11.565 1.00 0.00 O ATOM 0 H SER A 45 23.125 16.213 -14.399 1.00 0.00 H new ATOM 0 HA SER A 45 26.034 16.452 -14.127 1.00 0.00 H new ATOM 0 HB2 SER A 45 24.358 17.199 -12.343 1.00 0.00 H new ATOM 0 HB3 SER A 45 23.958 15.509 -12.109 1.00 0.00 H new ATOM 0 HG SER A 45 25.602 16.233 -10.642 1.00 0.00 H new ATOM 660 N GLY A 46 26.689 14.037 -13.953 1.00 0.00 N ATOM 661 CA GLY A 46 27.072 12.646 -14.103 1.00 0.00 C ATOM 662 C GLY A 46 26.372 11.973 -15.267 1.00 0.00 C ATOM 663 O GLY A 46 26.527 12.425 -16.401 1.00 0.00 O ATOM 0 H GLY A 46 27.462 14.677 -13.772 1.00 0.00 H new ATOM 0 HA2 GLY A 46 28.151 12.583 -14.246 1.00 0.00 H new ATOM 0 HA3 GLY A 46 26.841 12.108 -13.184 1.00 0.00 H new TER 667 GLY A 46 HETATM 668 ZN ZN A 201 3.148 1.006 -5.138 1.00 0.00 ZN