USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 307 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 200 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 200 ZNZN :(H bumps) 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 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= -0.21 K(o=-0.21,f=-2.6!) USER MOD Single : A 25 LYS NZ :NH3+ -166:sc= -0.0307 (180deg=-0.263) USER MOD Single : A 27 ASN : amide:sc= -1.04 K(o=-1,f=-2.4!) USER MOD Single : A 29 THR OG1 : rot 180:sc= -0.087 USER MOD Single : A 30 GLN : amide:sc= -0.713 K(o=-0.71,f=0) USER MOD Single : A 32 GLN : amide:sc= -0.158 K(o=-0.16,f=-2.4!) USER MOD Single : A 36 THR OG1 : rot 33:sc= 0.725 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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -21.220 -23.073 10.706 1.00 0.00 N ATOM 2 CA GLY A 1 -21.081 -21.732 10.168 1.00 0.00 C ATOM 3 C GLY A 1 -19.637 -21.272 10.124 1.00 0.00 C ATOM 4 O GLY A 1 -19.044 -20.967 11.158 1.00 0.00 O ATOM 0 H1 GLY A 1 -22.225 -23.341 10.715 1.00 0.00 H new ATOM 0 H2 GLY A 1 -20.689 -23.742 10.113 1.00 0.00 H new ATOM 0 H3 GLY A 1 -20.846 -23.098 11.676 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -21.499 -21.702 9.162 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -21.662 -21.038 10.776 1.00 0.00 H new ATOM 8 N SER A 2 -19.070 -21.225 8.923 1.00 0.00 N ATOM 9 CA SER A 2 -17.684 -20.804 8.748 1.00 0.00 C ATOM 10 C SER A 2 -17.582 -19.684 7.717 1.00 0.00 C ATOM 11 O SER A 2 -18.574 -19.310 7.090 1.00 0.00 O ATOM 12 CB SER A 2 -16.820 -21.990 8.316 1.00 0.00 C ATOM 13 OG SER A 2 -16.304 -22.682 9.441 1.00 0.00 O ATOM 0 H SER A 2 -19.548 -21.473 8.057 1.00 0.00 H new ATOM 0 HA SER A 2 -17.321 -20.428 9.704 1.00 0.00 H new ATOM 0 HB2 SER A 2 -17.412 -22.672 7.706 1.00 0.00 H new ATOM 0 HB3 SER A 2 -15.998 -21.637 7.693 1.00 0.00 H new ATOM 0 HG SER A 2 -15.757 -23.436 9.138 1.00 0.00 H new ATOM 19 N SER A 3 -16.376 -19.153 7.547 1.00 0.00 N ATOM 20 CA SER A 3 -16.143 -18.073 6.595 1.00 0.00 C ATOM 21 C SER A 3 -15.265 -18.546 5.440 1.00 0.00 C ATOM 22 O SER A 3 -14.119 -18.946 5.641 1.00 0.00 O ATOM 23 CB SER A 3 -15.487 -16.881 7.294 1.00 0.00 C ATOM 24 OG SER A 3 -16.458 -16.053 7.910 1.00 0.00 O ATOM 0 H SER A 3 -15.545 -19.453 8.056 1.00 0.00 H new ATOM 0 HA SER A 3 -17.107 -17.763 6.192 1.00 0.00 H new ATOM 0 HB2 SER A 3 -14.781 -17.239 8.044 1.00 0.00 H new ATOM 0 HB3 SER A 3 -14.916 -16.300 6.570 1.00 0.00 H new ATOM 0 HG SER A 3 -16.013 -15.300 8.351 1.00 0.00 H new ATOM 30 N GLY A 4 -15.813 -18.497 4.230 1.00 0.00 N ATOM 31 CA GLY A 4 -15.067 -18.923 3.060 1.00 0.00 C ATOM 32 C GLY A 4 -14.539 -17.755 2.252 1.00 0.00 C ATOM 33 O GLY A 4 -13.746 -16.955 2.749 1.00 0.00 O ATOM 0 H GLY A 4 -16.760 -18.170 4.039 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -14.233 -19.550 3.374 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -15.708 -19.538 2.428 1.00 0.00 H new ATOM 37 N SER A 5 -14.978 -17.656 1.001 1.00 0.00 N ATOM 38 CA SER A 5 -14.540 -16.579 0.120 1.00 0.00 C ATOM 39 C SER A 5 -15.719 -15.708 -0.300 1.00 0.00 C ATOM 40 O SER A 5 -16.433 -16.027 -1.251 1.00 0.00 O ATOM 41 CB SER A 5 -13.849 -17.154 -1.118 1.00 0.00 C ATOM 42 OG SER A 5 -13.579 -16.139 -2.069 1.00 0.00 O ATOM 0 H SER A 5 -15.636 -18.308 0.575 1.00 0.00 H new ATOM 0 HA SER A 5 -13.830 -15.959 0.668 1.00 0.00 H new ATOM 0 HB2 SER A 5 -12.918 -17.640 -0.826 1.00 0.00 H new ATOM 0 HB3 SER A 5 -14.481 -17.920 -1.568 1.00 0.00 H new ATOM 0 HG SER A 5 -13.136 -16.532 -2.850 1.00 0.00 H new ATOM 48 N SER A 6 -15.918 -14.606 0.415 1.00 0.00 N ATOM 49 CA SER A 6 -17.012 -13.689 0.120 1.00 0.00 C ATOM 50 C SER A 6 -16.897 -12.418 0.956 1.00 0.00 C ATOM 51 O SER A 6 -16.018 -12.300 1.808 1.00 0.00 O ATOM 52 CB SER A 6 -18.358 -14.366 0.385 1.00 0.00 C ATOM 53 OG SER A 6 -18.620 -14.455 1.775 1.00 0.00 O ATOM 0 H SER A 6 -15.335 -14.326 1.204 1.00 0.00 H new ATOM 0 HA SER A 6 -16.950 -13.417 -0.934 1.00 0.00 H new ATOM 0 HB2 SER A 6 -19.154 -13.803 -0.103 1.00 0.00 H new ATOM 0 HB3 SER A 6 -18.359 -15.364 -0.053 1.00 0.00 H new ATOM 0 HG SER A 6 -19.487 -14.890 1.917 1.00 0.00 H new ATOM 59 N GLY A 7 -17.793 -11.468 0.704 1.00 0.00 N ATOM 60 CA GLY A 7 -17.775 -10.217 1.440 1.00 0.00 C ATOM 61 C GLY A 7 -16.873 -9.181 0.800 1.00 0.00 C ATOM 62 O GLY A 7 -17.320 -8.088 0.450 1.00 0.00 O ATOM 0 H GLY A 7 -18.531 -11.542 0.004 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -18.789 -9.822 1.504 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -17.441 -10.404 2.461 1.00 0.00 H new ATOM 66 N THR A 8 -15.597 -9.522 0.648 1.00 0.00 N ATOM 67 CA THR A 8 -14.629 -8.612 0.049 1.00 0.00 C ATOM 68 C THR A 8 -13.929 -9.259 -1.141 1.00 0.00 C ATOM 69 O THR A 8 -13.755 -10.476 -1.184 1.00 0.00 O ATOM 70 CB THR A 8 -13.568 -8.166 1.074 1.00 0.00 C ATOM 71 OG1 THR A 8 -14.206 -7.617 2.232 1.00 0.00 O ATOM 72 CG2 THR A 8 -12.630 -7.134 0.467 1.00 0.00 C ATOM 0 H THR A 8 -15.210 -10.422 0.932 1.00 0.00 H new ATOM 0 HA THR A 8 -15.185 -7.738 -0.291 1.00 0.00 H new ATOM 0 HB THR A 8 -12.983 -9.039 1.363 1.00 0.00 H new ATOM 0 HG1 THR A 8 -13.525 -7.338 2.879 1.00 0.00 H new ATOM 0 HG21 THR A 8 -11.890 -6.834 1.209 1.00 0.00 H new ATOM 0 HG22 THR A 8 -12.124 -7.566 -0.397 1.00 0.00 H new ATOM 0 HG23 THR A 8 -13.203 -6.262 0.153 1.00 0.00 H new ATOM 80 N GLY A 9 -13.529 -8.436 -2.105 1.00 0.00 N ATOM 81 CA GLY A 9 -12.852 -8.947 -3.283 1.00 0.00 C ATOM 82 C GLY A 9 -11.374 -9.187 -3.044 1.00 0.00 C ATOM 83 O GLY A 9 -10.954 -9.425 -1.912 1.00 0.00 O ATOM 0 H GLY A 9 -13.661 -7.425 -2.092 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -13.323 -9.880 -3.593 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -12.974 -8.240 -4.104 1.00 0.00 H new ATOM 87 N GLU A 10 -10.586 -9.127 -4.112 1.00 0.00 N ATOM 88 CA GLU A 10 -9.147 -9.343 -4.012 1.00 0.00 C ATOM 89 C GLU A 10 -8.379 -8.202 -4.672 1.00 0.00 C ATOM 90 O GLU A 10 -8.965 -7.337 -5.322 1.00 0.00 O ATOM 91 CB GLU A 10 -8.763 -10.674 -4.661 1.00 0.00 C ATOM 92 CG GLU A 10 -8.978 -11.876 -3.758 1.00 0.00 C ATOM 93 CD GLU A 10 -8.105 -13.056 -4.139 1.00 0.00 C ATOM 94 OE1 GLU A 10 -7.849 -13.239 -5.347 1.00 0.00 O ATOM 95 OE2 GLU A 10 -7.678 -13.797 -3.228 1.00 0.00 O ATOM 0 H GLU A 10 -10.919 -8.931 -5.056 1.00 0.00 H new ATOM 0 HA GLU A 10 -8.882 -9.373 -2.955 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.346 -10.806 -5.572 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.715 -10.635 -4.957 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -8.769 -11.593 -2.726 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -10.025 -12.175 -3.801 1.00 0.00 H new ATOM 102 N LYS A 11 -7.061 -8.206 -4.499 1.00 0.00 N ATOM 103 CA LYS A 11 -6.210 -7.173 -5.077 1.00 0.00 C ATOM 104 C LYS A 11 -5.478 -7.697 -6.308 1.00 0.00 C ATOM 105 O LYS A 11 -4.566 -8.519 -6.215 1.00 0.00 O ATOM 106 CB LYS A 11 -5.198 -6.678 -4.041 1.00 0.00 C ATOM 107 CG LYS A 11 -5.831 -6.252 -2.728 1.00 0.00 C ATOM 108 CD LYS A 11 -4.853 -6.376 -1.571 1.00 0.00 C ATOM 109 CE LYS A 11 -5.212 -5.432 -0.434 1.00 0.00 C ATOM 110 NZ LYS A 11 -4.167 -5.419 0.627 1.00 0.00 N ATOM 0 H LYS A 11 -6.559 -8.914 -3.963 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.846 -6.342 -5.381 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.474 -7.469 -3.846 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.646 -5.836 -4.458 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.174 -5.220 -2.806 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.710 -6.866 -2.530 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.849 -7.403 -1.205 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.844 -6.158 -1.921 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.343 -4.424 -0.827 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.166 -5.732 -0.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.449 -4.764 1.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.059 -6.376 1.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.262 -5.108 0.219 1.00 0.00 H new ATOM 124 N PRO A 12 -5.884 -7.211 -7.491 1.00 0.00 N ATOM 125 CA PRO A 12 -5.278 -7.616 -8.763 1.00 0.00 C ATOM 126 C PRO A 12 -3.857 -7.087 -8.922 1.00 0.00 C ATOM 127 O PRO A 12 -3.008 -7.734 -9.536 1.00 0.00 O ATOM 128 CB PRO A 12 -6.202 -6.990 -9.811 1.00 0.00 C ATOM 129 CG PRO A 12 -6.826 -5.827 -9.119 1.00 0.00 C ATOM 130 CD PRO A 12 -6.965 -6.229 -7.677 1.00 0.00 C ATOM 0 HA PRO A 12 -5.189 -8.699 -8.846 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.644 -6.674 -10.692 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.956 -7.701 -10.149 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.206 -4.936 -9.218 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.797 -5.590 -9.553 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.852 -5.375 -7.009 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.943 -6.665 -7.474 1.00 0.00 H new ATOM 138 N TYR A 13 -3.604 -5.907 -8.366 1.00 0.00 N ATOM 139 CA TYR A 13 -2.285 -5.290 -8.449 1.00 0.00 C ATOM 140 C TYR A 13 -1.357 -5.843 -7.371 1.00 0.00 C ATOM 141 O TYR A 13 -1.658 -5.769 -6.180 1.00 0.00 O ATOM 142 CB TYR A 13 -2.400 -3.771 -8.309 1.00 0.00 C ATOM 143 CG TYR A 13 -3.510 -3.169 -9.140 1.00 0.00 C ATOM 144 CD1 TYR A 13 -4.798 -3.052 -8.633 1.00 0.00 C ATOM 145 CD2 TYR A 13 -3.271 -2.717 -10.432 1.00 0.00 C ATOM 146 CE1 TYR A 13 -5.816 -2.503 -9.389 1.00 0.00 C ATOM 147 CE2 TYR A 13 -4.282 -2.166 -11.195 1.00 0.00 C ATOM 148 CZ TYR A 13 -5.553 -2.061 -10.669 1.00 0.00 C ATOM 149 OH TYR A 13 -6.564 -1.513 -11.425 1.00 0.00 O ATOM 0 H TYR A 13 -4.295 -5.359 -7.853 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.861 -5.527 -9.425 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.567 -3.523 -7.261 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.453 -3.315 -8.598 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.007 -3.396 -7.631 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.277 -2.798 -10.847 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -6.812 -2.420 -8.980 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.079 -1.819 -12.197 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.212 -1.251 -12.301 1.00 0.00 H new ATOM 159 N ARG A 14 -0.226 -6.395 -7.799 1.00 0.00 N ATOM 160 CA ARG A 14 0.747 -6.960 -6.872 1.00 0.00 C ATOM 161 C ARG A 14 2.144 -6.414 -7.151 1.00 0.00 C ATOM 162 O ARG A 14 2.688 -6.598 -8.240 1.00 0.00 O ATOM 163 CB ARG A 14 0.754 -8.486 -6.975 1.00 0.00 C ATOM 164 CG ARG A 14 1.097 -9.183 -5.669 1.00 0.00 C ATOM 165 CD ARG A 14 0.921 -10.690 -5.778 1.00 0.00 C ATOM 166 NE ARG A 14 -0.482 -11.085 -5.694 1.00 0.00 N ATOM 167 CZ ARG A 14 -1.139 -11.223 -4.548 1.00 0.00 C ATOM 168 NH1 ARG A 14 -0.523 -10.999 -3.396 1.00 0.00 N ATOM 169 NH2 ARG A 14 -2.416 -11.586 -4.553 1.00 0.00 N ATOM 0 H ARG A 14 0.039 -6.463 -8.782 1.00 0.00 H new ATOM 0 HA ARG A 14 0.459 -6.672 -5.861 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -0.227 -8.824 -7.310 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.473 -8.787 -7.737 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.127 -8.955 -5.393 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.461 -8.798 -4.872 1.00 0.00 H new ATOM 0 HD2 ARG A 14 1.339 -11.036 -6.723 1.00 0.00 H new ATOM 0 HD3 ARG A 14 1.483 -11.179 -4.983 1.00 0.00 H new ATOM 0 HE ARG A 14 -0.985 -11.265 -6.563 1.00 0.00 H new ATOM 0 HH11 ARG A 14 0.458 -10.720 -3.388 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -1.030 -11.106 -2.517 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -2.893 -11.759 -5.438 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -2.920 -11.692 -3.672 1.00 0.00 H new ATOM 183 N CYS A 15 2.720 -5.742 -6.160 1.00 0.00 N ATOM 184 CA CYS A 15 4.053 -5.168 -6.297 1.00 0.00 C ATOM 185 C CYS A 15 5.027 -6.189 -6.877 1.00 0.00 C ATOM 186 O CYS A 15 4.831 -7.396 -6.744 1.00 0.00 O ATOM 187 CB CYS A 15 4.561 -4.675 -4.941 1.00 0.00 C ATOM 188 SG CYS A 15 6.352 -4.346 -4.893 1.00 0.00 S ATOM 0 H CYS A 15 2.284 -5.581 -5.252 1.00 0.00 H new ATOM 0 HA CYS A 15 3.989 -4.323 -6.982 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.028 -3.762 -4.675 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.319 -5.419 -4.182 1.00 0.00 H new ATOM 193 N GLY A 16 6.079 -5.694 -7.523 1.00 0.00 N ATOM 194 CA GLY A 16 7.069 -6.576 -8.114 1.00 0.00 C ATOM 195 C GLY A 16 8.311 -6.711 -7.255 1.00 0.00 C ATOM 196 O GLY A 16 8.948 -7.764 -7.237 1.00 0.00 O ATOM 0 H GLY A 16 6.263 -4.699 -7.647 1.00 0.00 H new ATOM 0 HA2 GLY A 16 6.628 -7.561 -8.267 1.00 0.00 H new ATOM 0 HA3 GLY A 16 7.350 -6.196 -9.096 1.00 0.00 H new ATOM 200 N GLU A 17 8.657 -5.642 -6.545 1.00 0.00 N ATOM 201 CA GLU A 17 9.833 -5.646 -5.683 1.00 0.00 C ATOM 202 C GLU A 17 9.694 -6.689 -4.578 1.00 0.00 C ATOM 203 O GLU A 17 10.420 -7.684 -4.552 1.00 0.00 O ATOM 204 CB GLU A 17 10.048 -4.261 -5.069 1.00 0.00 C ATOM 205 CG GLU A 17 11.453 -4.044 -4.534 1.00 0.00 C ATOM 206 CD GLU A 17 12.523 -4.543 -5.486 1.00 0.00 C ATOM 207 OE1 GLU A 17 12.741 -3.891 -6.528 1.00 0.00 O ATOM 208 OE2 GLU A 17 13.142 -5.586 -5.189 1.00 0.00 O ATOM 0 H GLU A 17 8.140 -4.763 -6.550 1.00 0.00 H new ATOM 0 HA GLU A 17 10.699 -5.902 -6.294 1.00 0.00 H new ATOM 0 HB2 GLU A 17 9.834 -3.502 -5.821 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.333 -4.117 -4.259 1.00 0.00 H new ATOM 0 HG2 GLU A 17 11.606 -2.981 -4.346 1.00 0.00 H new ATOM 0 HG3 GLU A 17 11.556 -4.555 -3.577 1.00 0.00 H new ATOM 215 N CYS A 18 8.757 -6.454 -3.665 1.00 0.00 N ATOM 216 CA CYS A 18 8.522 -7.371 -2.557 1.00 0.00 C ATOM 217 C CYS A 18 7.442 -8.388 -2.912 1.00 0.00 C ATOM 218 O CYS A 18 7.576 -9.577 -2.626 1.00 0.00 O ATOM 219 CB CYS A 18 8.114 -6.594 -1.303 1.00 0.00 C ATOM 220 SG CYS A 18 6.575 -5.639 -1.488 1.00 0.00 S ATOM 0 H CYS A 18 8.148 -5.636 -3.671 1.00 0.00 H new ATOM 0 HA CYS A 18 9.450 -7.907 -2.359 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.997 -7.295 -0.476 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.921 -5.913 -1.032 1.00 0.00 H new ATOM 225 N GLY A 19 6.370 -7.911 -3.538 1.00 0.00 N ATOM 226 CA GLY A 19 5.282 -8.792 -3.922 1.00 0.00 C ATOM 227 C GLY A 19 3.984 -8.450 -3.218 1.00 0.00 C ATOM 228 O GLY A 19 3.063 -9.266 -3.166 1.00 0.00 O ATOM 0 H GLY A 19 6.236 -6.931 -3.786 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.134 -8.733 -5.000 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.555 -9.822 -3.694 1.00 0.00 H new ATOM 232 N LYS A 20 3.908 -7.241 -2.672 1.00 0.00 N ATOM 233 CA LYS A 20 2.714 -6.792 -1.967 1.00 0.00 C ATOM 234 C LYS A 20 1.512 -6.750 -2.905 1.00 0.00 C ATOM 235 O LYS A 20 1.607 -7.137 -4.069 1.00 0.00 O ATOM 236 CB LYS A 20 2.947 -5.409 -1.356 1.00 0.00 C ATOM 237 CG LYS A 20 3.440 -5.453 0.080 1.00 0.00 C ATOM 238 CD LYS A 20 2.995 -4.227 0.860 1.00 0.00 C ATOM 239 CE LYS A 20 3.307 -4.367 2.342 1.00 0.00 C ATOM 240 NZ LYS A 20 4.753 -4.152 2.628 1.00 0.00 N ATOM 0 H LYS A 20 4.661 -6.554 -2.705 1.00 0.00 H new ATOM 0 HA LYS A 20 2.505 -7.504 -1.169 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.674 -4.870 -1.964 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.016 -4.843 -1.395 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.063 -6.352 0.568 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.528 -5.517 0.090 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.493 -3.342 0.464 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.924 -4.077 0.725 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.714 -3.648 2.907 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.013 -5.360 2.683 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.924 -4.256 3.649 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.318 -4.854 2.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.028 -3.195 2.327 1.00 0.00 H new ATOM 254 N ALA A 21 0.382 -6.276 -2.390 1.00 0.00 N ATOM 255 CA ALA A 21 -0.837 -6.180 -3.183 1.00 0.00 C ATOM 256 C ALA A 21 -1.718 -5.033 -2.699 1.00 0.00 C ATOM 257 O ALA A 21 -1.586 -4.572 -1.565 1.00 0.00 O ATOM 258 CB ALA A 21 -1.604 -7.493 -3.134 1.00 0.00 C ATOM 0 H ALA A 21 0.286 -5.953 -1.427 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.554 -5.976 -4.215 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.512 -7.406 -3.731 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.982 -8.293 -3.534 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.869 -7.721 -2.102 1.00 0.00 H new ATOM 264 N PHE A 22 -2.616 -4.576 -3.566 1.00 0.00 N ATOM 265 CA PHE A 22 -3.518 -3.481 -3.227 1.00 0.00 C ATOM 266 C PHE A 22 -4.736 -3.475 -4.146 1.00 0.00 C ATOM 267 O PHE A 22 -4.631 -3.778 -5.334 1.00 0.00 O ATOM 268 CB PHE A 22 -2.785 -2.141 -3.323 1.00 0.00 C ATOM 269 CG PHE A 22 -1.499 -2.104 -2.549 1.00 0.00 C ATOM 270 CD1 PHE A 22 -0.347 -2.674 -3.067 1.00 0.00 C ATOM 271 CD2 PHE A 22 -1.441 -1.500 -1.303 1.00 0.00 C ATOM 272 CE1 PHE A 22 0.839 -2.642 -2.357 1.00 0.00 C ATOM 273 CE2 PHE A 22 -0.258 -1.464 -0.589 1.00 0.00 C ATOM 274 CZ PHE A 22 0.883 -2.037 -1.116 1.00 0.00 C ATOM 0 H PHE A 22 -2.738 -4.947 -4.508 1.00 0.00 H new ATOM 0 HA PHE A 22 -3.859 -3.628 -2.202 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.575 -1.925 -4.371 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.441 -1.350 -2.960 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.376 -3.149 -4.037 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.330 -1.052 -0.885 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.730 -3.089 -2.772 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.226 -0.988 0.380 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.808 -2.012 -0.559 1.00 0.00 H new ATOM 284 N ALA A 23 -5.890 -3.128 -3.586 1.00 0.00 N ATOM 285 CA ALA A 23 -7.128 -3.081 -4.355 1.00 0.00 C ATOM 286 C ALA A 23 -7.089 -1.961 -5.389 1.00 0.00 C ATOM 287 O ALA A 23 -7.605 -2.110 -6.497 1.00 0.00 O ATOM 288 CB ALA A 23 -8.319 -2.904 -3.426 1.00 0.00 C ATOM 0 H ALA A 23 -5.994 -2.875 -2.603 1.00 0.00 H new ATOM 0 HA ALA A 23 -7.234 -4.027 -4.887 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -9.237 -2.870 -4.013 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -8.364 -3.741 -2.729 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -8.211 -1.973 -2.869 1.00 0.00 H new ATOM 294 N GLN A 24 -6.476 -0.842 -5.020 1.00 0.00 N ATOM 295 CA GLN A 24 -6.372 0.304 -5.916 1.00 0.00 C ATOM 296 C GLN A 24 -4.912 0.651 -6.190 1.00 0.00 C ATOM 297 O GLN A 24 -4.062 0.547 -5.305 1.00 0.00 O ATOM 298 CB GLN A 24 -7.093 1.513 -5.318 1.00 0.00 C ATOM 299 CG GLN A 24 -8.603 1.467 -5.488 1.00 0.00 C ATOM 300 CD GLN A 24 -9.299 0.776 -4.332 1.00 0.00 C ATOM 301 OE1 GLN A 24 -8.677 0.457 -3.318 1.00 0.00 O ATOM 302 NE2 GLN A 24 -10.598 0.540 -4.479 1.00 0.00 N ATOM 0 H GLN A 24 -6.043 -0.704 -4.107 1.00 0.00 H new ATOM 0 HA GLN A 24 -6.846 0.038 -6.861 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.857 1.577 -4.256 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.711 2.421 -5.785 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -8.985 2.483 -5.582 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.845 0.948 -6.416 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -11.074 0.821 -5.336 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -11.120 0.077 -3.735 1.00 0.00 H new ATOM 311 N LYS A 25 -4.628 1.063 -7.420 1.00 0.00 N ATOM 312 CA LYS A 25 -3.271 1.427 -7.812 1.00 0.00 C ATOM 313 C LYS A 25 -2.724 2.532 -6.914 1.00 0.00 C ATOM 314 O LYS A 25 -1.634 2.409 -6.356 1.00 0.00 O ATOM 315 CB LYS A 25 -3.244 1.881 -9.273 1.00 0.00 C ATOM 316 CG LYS A 25 -3.015 0.748 -10.258 1.00 0.00 C ATOM 317 CD LYS A 25 -1.618 0.165 -10.122 1.00 0.00 C ATOM 318 CE LYS A 25 -0.549 1.228 -10.326 1.00 0.00 C ATOM 319 NZ LYS A 25 -0.758 1.991 -11.588 1.00 0.00 N ATOM 0 H LYS A 25 -5.320 1.154 -8.164 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.639 0.546 -7.701 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -4.188 2.372 -9.510 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -2.458 2.625 -9.399 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.755 -0.035 -10.092 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.160 1.113 -11.275 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.504 -0.283 -9.135 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.483 -0.633 -10.852 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.555 1.916 -9.481 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.433 0.756 -10.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 0.101 2.532 -11.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.963 1.329 -12.364 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.558 2.645 -11.470 1.00 0.00 H new ATOM 333 N ALA A 26 -3.489 3.611 -6.778 1.00 0.00 N ATOM 334 CA ALA A 26 -3.082 4.736 -5.946 1.00 0.00 C ATOM 335 C ALA A 26 -2.443 4.255 -4.647 1.00 0.00 C ATOM 336 O ALA A 26 -1.538 4.896 -4.116 1.00 0.00 O ATOM 337 CB ALA A 26 -4.275 5.632 -5.650 1.00 0.00 C ATOM 0 H ALA A 26 -4.394 3.729 -7.234 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.337 5.312 -6.495 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.956 6.468 -5.028 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -4.686 6.012 -6.585 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -5.039 5.059 -5.124 1.00 0.00 H new ATOM 343 N ASN A 27 -2.923 3.123 -4.141 1.00 0.00 N ATOM 344 CA ASN A 27 -2.399 2.558 -2.903 1.00 0.00 C ATOM 345 C ASN A 27 -1.071 1.848 -3.148 1.00 0.00 C ATOM 346 O ASN A 27 -0.182 1.858 -2.295 1.00 0.00 O ATOM 347 CB ASN A 27 -3.408 1.579 -2.298 1.00 0.00 C ATOM 348 CG ASN A 27 -3.167 1.341 -0.820 1.00 0.00 C ATOM 349 OD1 ASN A 27 -2.026 1.199 -0.381 1.00 0.00 O ATOM 350 ND2 ASN A 27 -4.245 1.294 -0.045 1.00 0.00 N ATOM 0 H ASN A 27 -3.673 2.580 -4.569 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.230 3.376 -2.203 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.417 1.966 -2.441 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.353 0.629 -2.830 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -4.146 1.135 0.958 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -5.172 1.417 -0.453 1.00 0.00 H new ATOM 357 N LEU A 28 -0.941 1.235 -4.319 1.00 0.00 N ATOM 358 CA LEU A 28 0.279 0.520 -4.678 1.00 0.00 C ATOM 359 C LEU A 28 1.373 1.493 -5.108 1.00 0.00 C ATOM 360 O LEU A 28 2.479 1.479 -4.568 1.00 0.00 O ATOM 361 CB LEU A 28 -0.003 -0.477 -5.803 1.00 0.00 C ATOM 362 CG LEU A 28 1.206 -0.911 -6.634 1.00 0.00 C ATOM 363 CD1 LEU A 28 2.157 -1.750 -5.795 1.00 0.00 C ATOM 364 CD2 LEU A 28 0.756 -1.682 -7.866 1.00 0.00 C ATOM 0 H LEU A 28 -1.666 1.219 -5.037 1.00 0.00 H new ATOM 0 HA LEU A 28 0.625 -0.023 -3.798 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.458 -1.367 -5.367 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.741 -0.038 -6.474 1.00 0.00 H new ATOM 0 HG LEU A 28 1.737 -0.018 -6.963 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.011 -2.050 -6.403 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.505 -1.164 -4.944 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.638 -2.639 -5.436 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.629 -1.983 -8.446 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.201 -2.568 -7.558 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.115 -1.048 -8.478 1.00 0.00 H new ATOM 376 N THR A 29 1.055 2.340 -6.083 1.00 0.00 N ATOM 377 CA THR A 29 2.010 3.320 -6.584 1.00 0.00 C ATOM 378 C THR A 29 2.724 4.029 -5.439 1.00 0.00 C ATOM 379 O THR A 29 3.930 4.263 -5.499 1.00 0.00 O ATOM 380 CB THR A 29 1.320 4.372 -7.473 1.00 0.00 C ATOM 381 OG1 THR A 29 0.877 3.768 -8.694 1.00 0.00 O ATOM 382 CG2 THR A 29 2.266 5.522 -7.784 1.00 0.00 C ATOM 0 H THR A 29 0.144 2.366 -6.541 1.00 0.00 H new ATOM 0 HA THR A 29 2.741 2.773 -7.180 1.00 0.00 H new ATOM 0 HB THR A 29 0.460 4.766 -6.931 1.00 0.00 H new ATOM 0 HG1 THR A 29 0.438 4.443 -9.252 1.00 0.00 H new ATOM 0 HG21 THR A 29 1.757 6.252 -8.413 1.00 0.00 H new ATOM 0 HG22 THR A 29 2.578 5.998 -6.854 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.142 5.141 -8.308 1.00 0.00 H new ATOM 390 N GLN A 30 1.971 4.366 -4.397 1.00 0.00 N ATOM 391 CA GLN A 30 2.533 5.048 -3.237 1.00 0.00 C ATOM 392 C GLN A 30 3.420 4.107 -2.429 1.00 0.00 C ATOM 393 O GLN A 30 4.365 4.540 -1.770 1.00 0.00 O ATOM 394 CB GLN A 30 1.415 5.600 -2.352 1.00 0.00 C ATOM 395 CG GLN A 30 0.707 4.535 -1.531 1.00 0.00 C ATOM 396 CD GLN A 30 0.022 5.103 -0.303 1.00 0.00 C ATOM 397 OE1 GLN A 30 0.676 5.465 0.675 1.00 0.00 O ATOM 398 NE2 GLN A 30 -1.303 5.184 -0.349 1.00 0.00 N ATOM 0 H GLN A 30 0.971 4.178 -4.332 1.00 0.00 H new ATOM 0 HA GLN A 30 3.145 5.876 -3.595 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.832 6.348 -1.678 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.684 6.109 -2.980 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -0.032 4.033 -2.155 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.430 3.780 -1.222 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -1.804 4.872 -1.181 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -1.819 5.558 0.447 1.00 0.00 H new ATOM 407 N HIS A 31 3.109 2.815 -2.485 1.00 0.00 N ATOM 408 CA HIS A 31 3.879 1.812 -1.758 1.00 0.00 C ATOM 409 C HIS A 31 5.265 1.640 -2.372 1.00 0.00 C ATOM 410 O HIS A 31 6.260 1.530 -1.657 1.00 0.00 O ATOM 411 CB HIS A 31 3.139 0.474 -1.757 1.00 0.00 C ATOM 412 CG HIS A 31 4.050 -0.715 -1.721 1.00 0.00 C ATOM 413 ND1 HIS A 31 4.480 -1.298 -0.548 1.00 0.00 N ATOM 414 CD2 HIS A 31 4.612 -1.430 -2.724 1.00 0.00 C ATOM 415 CE1 HIS A 31 5.269 -2.320 -0.831 1.00 0.00 C ATOM 416 NE2 HIS A 31 5.365 -2.421 -2.144 1.00 0.00 N ATOM 0 H HIS A 31 2.330 2.439 -3.026 1.00 0.00 H new ATOM 0 HA HIS A 31 3.997 2.155 -0.730 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.473 0.437 -0.895 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.512 0.414 -2.647 1.00 0.00 H new ATOM 0 HD1 HIS A 31 4.229 -0.989 0.391 1.00 0.00 H new ATOM 0 HD2 HIS A 31 4.491 -1.254 -3.783 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.753 -2.963 -0.111 1.00 0.00 H new ATOM 424 N GLN A 32 5.320 1.616 -3.700 1.00 0.00 N ATOM 425 CA GLN A 32 6.584 1.456 -4.409 1.00 0.00 C ATOM 426 C GLN A 32 7.601 2.495 -3.948 1.00 0.00 C ATOM 427 O GLN A 32 8.808 2.254 -3.986 1.00 0.00 O ATOM 428 CB GLN A 32 6.365 1.574 -5.918 1.00 0.00 C ATOM 429 CG GLN A 32 5.252 0.681 -6.443 1.00 0.00 C ATOM 430 CD GLN A 32 5.473 0.258 -7.882 1.00 0.00 C ATOM 431 OE1 GLN A 32 6.536 0.500 -8.456 1.00 0.00 O ATOM 432 NE2 GLN A 32 4.468 -0.377 -8.473 1.00 0.00 N ATOM 0 H GLN A 32 4.504 1.705 -4.306 1.00 0.00 H new ATOM 0 HA GLN A 32 6.976 0.464 -4.183 1.00 0.00 H new ATOM 0 HB2 GLN A 32 6.134 2.611 -6.163 1.00 0.00 H new ATOM 0 HB3 GLN A 32 7.293 1.324 -6.432 1.00 0.00 H new ATOM 0 HG2 GLN A 32 5.177 -0.207 -5.815 1.00 0.00 H new ATOM 0 HG3 GLN A 32 4.301 1.208 -6.365 1.00 0.00 H new ATOM 0 HE21 GLN A 32 3.605 -0.556 -7.959 1.00 0.00 H new ATOM 0 HE22 GLN A 32 4.559 -0.686 -9.441 1.00 0.00 H new ATOM 441 N ARG A 33 7.107 3.649 -3.514 1.00 0.00 N ATOM 442 CA ARG A 33 7.973 4.725 -3.047 1.00 0.00 C ATOM 443 C ARG A 33 9.007 4.199 -2.055 1.00 0.00 C ATOM 444 O ARG A 33 10.108 4.739 -1.946 1.00 0.00 O ATOM 445 CB ARG A 33 7.142 5.832 -2.396 1.00 0.00 C ATOM 446 CG ARG A 33 6.083 6.419 -3.314 1.00 0.00 C ATOM 447 CD ARG A 33 6.619 7.609 -4.094 1.00 0.00 C ATOM 448 NE ARG A 33 7.199 7.208 -5.374 1.00 0.00 N ATOM 449 CZ ARG A 33 6.480 6.983 -6.468 1.00 0.00 C ATOM 450 NH1 ARG A 33 5.161 7.117 -6.438 1.00 0.00 N ATOM 451 NH2 ARG A 33 7.080 6.621 -7.595 1.00 0.00 N ATOM 0 H ARG A 33 6.111 3.863 -3.476 1.00 0.00 H new ATOM 0 HA ARG A 33 8.498 5.135 -3.910 1.00 0.00 H new ATOM 0 HB2 ARG A 33 6.658 5.434 -1.504 1.00 0.00 H new ATOM 0 HB3 ARG A 33 7.809 6.630 -2.068 1.00 0.00 H new ATOM 0 HG2 ARG A 33 5.737 5.653 -4.009 1.00 0.00 H new ATOM 0 HG3 ARG A 33 5.220 6.728 -2.725 1.00 0.00 H new ATOM 0 HD2 ARG A 33 5.812 8.321 -4.269 1.00 0.00 H new ATOM 0 HD3 ARG A 33 7.374 8.122 -3.499 1.00 0.00 H new ATOM 0 HE ARG A 33 8.211 7.095 -5.430 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.696 7.394 -5.573 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.611 6.944 -7.280 1.00 0.00 H new ATOM 0 HH21 ARG A 33 8.094 6.515 -7.622 1.00 0.00 H new ATOM 0 HH22 ARG A 33 6.527 6.448 -8.435 1.00 0.00 H new ATOM 465 N ILE A 34 8.643 3.143 -1.335 1.00 0.00 N ATOM 466 CA ILE A 34 9.539 2.545 -0.352 1.00 0.00 C ATOM 467 C ILE A 34 10.709 1.842 -1.032 1.00 0.00 C ATOM 468 O ILE A 34 11.815 1.790 -0.492 1.00 0.00 O ATOM 469 CB ILE A 34 8.798 1.535 0.543 1.00 0.00 C ATOM 470 CG1 ILE A 34 8.727 0.168 -0.142 1.00 0.00 C ATOM 471 CG2 ILE A 34 7.401 2.042 0.871 1.00 0.00 C ATOM 472 CD1 ILE A 34 8.011 -0.882 0.678 1.00 0.00 C ATOM 0 H ILE A 34 7.735 2.684 -1.414 1.00 0.00 H new ATOM 0 HA ILE A 34 9.917 3.358 0.268 1.00 0.00 H new ATOM 0 HB ILE A 34 9.352 1.425 1.475 1.00 0.00 H new ATOM 0 HG12 ILE A 34 8.220 0.277 -1.101 1.00 0.00 H new ATOM 0 HG13 ILE A 34 9.739 -0.176 -0.354 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.890 1.317 1.504 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.474 2.995 1.396 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.837 2.178 -0.052 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.999 -1.825 0.131 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.530 -1.019 1.626 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.987 -0.559 0.868 1.00 0.00 H new ATOM 484 N HIS A 35 10.459 1.304 -2.221 1.00 0.00 N ATOM 485 CA HIS A 35 11.493 0.605 -2.977 1.00 0.00 C ATOM 486 C HIS A 35 12.301 1.584 -3.824 1.00 0.00 C ATOM 487 O HIS A 35 13.532 1.557 -3.819 1.00 0.00 O ATOM 488 CB HIS A 35 10.866 -0.465 -3.871 1.00 0.00 C ATOM 489 CG HIS A 35 10.053 -1.472 -3.119 1.00 0.00 C ATOM 490 ND1 HIS A 35 10.563 -2.235 -2.089 1.00 0.00 N ATOM 491 CD2 HIS A 35 8.757 -1.840 -3.250 1.00 0.00 C ATOM 492 CE1 HIS A 35 9.617 -3.029 -1.621 1.00 0.00 C ATOM 493 NE2 HIS A 35 8.511 -2.809 -2.308 1.00 0.00 N ATOM 0 H HIS A 35 9.550 1.338 -2.682 1.00 0.00 H new ATOM 0 HA HIS A 35 12.166 0.125 -2.267 1.00 0.00 H new ATOM 0 HB2 HIS A 35 10.232 0.020 -4.614 1.00 0.00 H new ATOM 0 HB3 HIS A 35 11.657 -0.982 -4.415 1.00 0.00 H new ATOM 0 HD1 HIS A 35 11.521 -2.193 -1.743 1.00 0.00 H new ATOM 0 HD2 HIS A 35 8.048 -1.445 -3.963 1.00 0.00 H new ATOM 0 HE1 HIS A 35 9.729 -3.738 -0.814 1.00 0.00 H new ATOM 501 N THR A 36 11.600 2.447 -4.553 1.00 0.00 N ATOM 502 CA THR A 36 12.251 3.432 -5.407 1.00 0.00 C ATOM 503 C THR A 36 12.915 4.525 -4.577 1.00 0.00 C ATOM 504 O THR A 36 12.240 5.321 -3.926 1.00 0.00 O ATOM 505 CB THR A 36 11.250 4.080 -6.382 1.00 0.00 C ATOM 506 OG1 THR A 36 10.218 4.751 -5.650 1.00 0.00 O ATOM 507 CG2 THR A 36 10.631 3.034 -7.297 1.00 0.00 C ATOM 0 H THR A 36 10.581 2.483 -4.569 1.00 0.00 H new ATOM 0 HA THR A 36 13.012 2.901 -5.979 1.00 0.00 H new ATOM 0 HB THR A 36 11.789 4.802 -6.995 1.00 0.00 H new ATOM 0 HG1 THR A 36 10.588 5.106 -4.815 1.00 0.00 H new ATOM 0 HG21 THR A 36 9.928 3.515 -7.976 1.00 0.00 H new ATOM 0 HG22 THR A 36 11.416 2.545 -7.874 1.00 0.00 H new ATOM 0 HG23 THR A 36 10.105 2.291 -6.697 1.00 0.00 H new ATOM 515 N GLY A 37 14.244 4.559 -4.607 1.00 0.00 N ATOM 516 CA GLY A 37 14.977 5.560 -3.853 1.00 0.00 C ATOM 517 C GLY A 37 15.794 4.955 -2.728 1.00 0.00 C ATOM 518 O GLY A 37 16.895 4.455 -2.952 1.00 0.00 O ATOM 0 H GLY A 37 14.826 3.912 -5.139 1.00 0.00 H new ATOM 0 HA2 GLY A 37 15.639 6.105 -4.526 1.00 0.00 H new ATOM 0 HA3 GLY A 37 14.276 6.285 -3.440 1.00 0.00 H new ATOM 522 N GLU A 38 15.253 5.003 -1.515 1.00 0.00 N ATOM 523 CA GLU A 38 15.940 4.458 -0.350 1.00 0.00 C ATOM 524 C GLU A 38 15.198 3.244 0.201 1.00 0.00 C ATOM 525 O GLU A 38 14.104 3.368 0.751 1.00 0.00 O ATOM 526 CB GLU A 38 16.073 5.526 0.738 1.00 0.00 C ATOM 527 CG GLU A 38 17.256 6.457 0.536 1.00 0.00 C ATOM 528 CD GLU A 38 17.672 7.158 1.815 1.00 0.00 C ATOM 529 OE1 GLU A 38 16.801 7.777 2.463 1.00 0.00 O ATOM 530 OE2 GLU A 38 18.868 7.088 2.167 1.00 0.00 O ATOM 0 H GLU A 38 14.341 5.414 -1.313 1.00 0.00 H new ATOM 0 HA GLU A 38 16.935 4.142 -0.662 1.00 0.00 H new ATOM 0 HB2 GLU A 38 15.158 6.117 0.769 1.00 0.00 H new ATOM 0 HB3 GLU A 38 16.169 5.036 1.707 1.00 0.00 H new ATOM 0 HG2 GLU A 38 18.100 5.887 0.148 1.00 0.00 H new ATOM 0 HG3 GLU A 38 17.002 7.203 -0.217 1.00 0.00 H new ATOM 537 N LYS A 39 15.802 2.070 0.049 1.00 0.00 N ATOM 538 CA LYS A 39 15.201 0.832 0.531 1.00 0.00 C ATOM 539 C LYS A 39 15.741 0.466 1.910 1.00 0.00 C ATOM 540 O LYS A 39 16.932 0.603 2.193 1.00 0.00 O ATOM 541 CB LYS A 39 15.471 -0.307 -0.454 1.00 0.00 C ATOM 542 CG LYS A 39 14.624 -1.543 -0.202 1.00 0.00 C ATOM 543 CD LYS A 39 14.952 -2.654 -1.186 1.00 0.00 C ATOM 544 CE LYS A 39 14.721 -4.026 -0.573 1.00 0.00 C ATOM 545 NZ LYS A 39 13.273 -4.309 -0.375 1.00 0.00 N ATOM 0 H LYS A 39 16.708 1.950 -0.404 1.00 0.00 H new ATOM 0 HA LYS A 39 14.125 0.987 0.611 1.00 0.00 H new ATOM 0 HB2 LYS A 39 15.287 0.049 -1.468 1.00 0.00 H new ATOM 0 HB3 LYS A 39 16.524 -0.581 -0.399 1.00 0.00 H new ATOM 0 HG2 LYS A 39 14.789 -1.897 0.816 1.00 0.00 H new ATOM 0 HG3 LYS A 39 13.568 -1.284 -0.283 1.00 0.00 H new ATOM 0 HD2 LYS A 39 14.336 -2.545 -2.079 1.00 0.00 H new ATOM 0 HD3 LYS A 39 15.991 -2.566 -1.503 1.00 0.00 H new ATOM 0 HE2 LYS A 39 15.155 -4.790 -1.218 1.00 0.00 H new ATOM 0 HE3 LYS A 39 15.237 -4.087 0.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 13.158 -5.254 0.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 12.864 -3.595 0.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 12.784 -4.276 -1.292 1.00 0.00 H new ATOM 559 N PRO A 40 14.848 -0.014 2.788 1.00 0.00 N ATOM 560 CA PRO A 40 15.214 -0.412 4.151 1.00 0.00 C ATOM 561 C PRO A 40 16.065 -1.677 4.177 1.00 0.00 C ATOM 562 O PRO A 40 16.337 -2.274 3.136 1.00 0.00 O ATOM 563 CB PRO A 40 13.861 -0.663 4.822 1.00 0.00 C ATOM 564 CG PRO A 40 12.940 -1.004 3.701 1.00 0.00 C ATOM 565 CD PRO A 40 13.413 -0.204 2.519 1.00 0.00 C ATOM 0 HA PRO A 40 15.818 0.346 4.649 1.00 0.00 H new ATOM 0 HB2 PRO A 40 13.923 -1.476 5.545 1.00 0.00 H new ATOM 0 HB3 PRO A 40 13.517 0.219 5.362 1.00 0.00 H new ATOM 0 HG2 PRO A 40 12.967 -2.072 3.485 1.00 0.00 H new ATOM 0 HG3 PRO A 40 11.909 -0.755 3.953 1.00 0.00 H new ATOM 0 HD2 PRO A 40 13.247 -0.735 1.582 1.00 0.00 H new ATOM 0 HD3 PRO A 40 12.889 0.749 2.443 1.00 0.00 H new ATOM 573 N SER A 41 16.482 -2.080 5.373 1.00 0.00 N ATOM 574 CA SER A 41 17.305 -3.273 5.533 1.00 0.00 C ATOM 575 C SER A 41 16.437 -4.502 5.786 1.00 0.00 C ATOM 576 O SER A 41 16.034 -4.769 6.917 1.00 0.00 O ATOM 577 CB SER A 41 18.292 -3.085 6.688 1.00 0.00 C ATOM 578 OG SER A 41 19.256 -2.094 6.378 1.00 0.00 O ATOM 0 H SER A 41 16.264 -1.598 6.245 1.00 0.00 H new ATOM 0 HA SER A 41 17.862 -3.427 4.609 1.00 0.00 H new ATOM 0 HB2 SER A 41 17.751 -2.801 7.590 1.00 0.00 H new ATOM 0 HB3 SER A 41 18.792 -4.030 6.901 1.00 0.00 H new ATOM 0 HG SER A 41 19.874 -1.991 7.132 1.00 0.00 H new ATOM 584 N GLY A 42 16.153 -5.246 4.722 1.00 0.00 N ATOM 585 CA GLY A 42 15.334 -6.438 4.848 1.00 0.00 C ATOM 586 C GLY A 42 14.043 -6.178 5.597 1.00 0.00 C ATOM 587 O GLY A 42 13.959 -6.353 6.813 1.00 0.00 O ATOM 0 H GLY A 42 16.475 -5.045 3.775 1.00 0.00 H new ATOM 0 HA2 GLY A 42 15.103 -6.823 3.855 1.00 0.00 H new ATOM 0 HA3 GLY A 42 15.901 -7.212 5.366 1.00 0.00 H new ATOM 591 N PRO A 43 13.005 -5.748 4.864 1.00 0.00 N ATOM 592 CA PRO A 43 11.693 -5.453 5.446 1.00 0.00 C ATOM 593 C PRO A 43 10.968 -6.712 5.911 1.00 0.00 C ATOM 594 O PRO A 43 10.106 -6.655 6.788 1.00 0.00 O ATOM 595 CB PRO A 43 10.933 -4.794 4.293 1.00 0.00 C ATOM 596 CG PRO A 43 11.584 -5.320 3.060 1.00 0.00 C ATOM 597 CD PRO A 43 13.033 -5.517 3.410 1.00 0.00 C ATOM 0 HA PRO A 43 11.773 -4.827 6.335 1.00 0.00 H new ATOM 0 HB2 PRO A 43 9.874 -5.049 4.321 1.00 0.00 H new ATOM 0 HB3 PRO A 43 11.001 -3.707 4.344 1.00 0.00 H new ATOM 0 HG2 PRO A 43 11.127 -6.259 2.747 1.00 0.00 H new ATOM 0 HG3 PRO A 43 11.474 -4.620 2.232 1.00 0.00 H new ATOM 0 HD2 PRO A 43 13.463 -6.365 2.877 1.00 0.00 H new ATOM 0 HD3 PRO A 43 13.631 -4.642 3.154 1.00 0.00 H new ATOM 605 N SER A 44 11.325 -7.847 5.319 1.00 0.00 N ATOM 606 CA SER A 44 10.707 -9.120 5.671 1.00 0.00 C ATOM 607 C SER A 44 11.767 -10.181 5.949 1.00 0.00 C ATOM 608 O SER A 44 12.519 -10.572 5.057 1.00 0.00 O ATOM 609 CB SER A 44 9.782 -9.589 4.546 1.00 0.00 C ATOM 610 OG SER A 44 9.186 -10.836 4.863 1.00 0.00 O ATOM 0 H SER A 44 12.039 -7.911 4.593 1.00 0.00 H new ATOM 0 HA SER A 44 10.120 -8.973 6.578 1.00 0.00 H new ATOM 0 HB2 SER A 44 9.005 -8.844 4.375 1.00 0.00 H new ATOM 0 HB3 SER A 44 10.348 -9.678 3.619 1.00 0.00 H new ATOM 0 HG SER A 44 8.598 -11.114 4.129 1.00 0.00 H new ATOM 616 N SER A 45 11.820 -10.643 7.194 1.00 0.00 N ATOM 617 CA SER A 45 12.790 -11.656 7.593 1.00 0.00 C ATOM 618 C SER A 45 12.147 -13.038 7.634 1.00 0.00 C ATOM 619 O SER A 45 12.378 -13.816 8.559 1.00 0.00 O ATOM 620 CB SER A 45 13.382 -11.315 8.962 1.00 0.00 C ATOM 621 OG SER A 45 14.641 -11.939 9.143 1.00 0.00 O ATOM 0 H SER A 45 11.203 -10.332 7.944 1.00 0.00 H new ATOM 0 HA SER A 45 13.590 -11.669 6.853 1.00 0.00 H new ATOM 0 HB2 SER A 45 13.491 -10.235 9.055 1.00 0.00 H new ATOM 0 HB3 SER A 45 12.698 -11.635 9.748 1.00 0.00 H new ATOM 0 HG SER A 45 14.999 -11.704 10.025 1.00 0.00 H new ATOM 627 N GLY A 46 11.335 -13.337 6.624 1.00 0.00 N ATOM 628 CA GLY A 46 10.669 -14.625 6.563 1.00 0.00 C ATOM 629 C GLY A 46 9.338 -14.624 7.287 1.00 0.00 C ATOM 630 O GLY A 46 9.265 -14.120 8.407 1.00 0.00 O ATOM 0 H GLY A 46 11.127 -12.710 5.847 1.00 0.00 H new ATOM 0 HA2 GLY A 46 10.512 -14.900 5.520 1.00 0.00 H new ATOM 0 HA3 GLY A 46 11.316 -15.386 6.999 1.00 0.00 H new TER 634 GLY A 46 HETATM 635 ZN ZN A 200 6.840 -3.748 -2.671 1.00 0.00 ZN