USER MOD reduce.3.24.130724 H: found=0, std=0, add=341, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 343 hydrogens (2 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 20 THR OG1 : rot 152:sc= 1.01 USER MOD Set 1.2: A 46 LYS NZ :NH3+ -152:sc= 0 (180deg=-0.0398) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot -19:sc= 0.131 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 LYS NZ :NH3+ -166:sc= 0.134 (180deg=0.0888) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot -3:sc= -2.32 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot -54:sc= -7.2! USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 4.045 -2.706 8.172 1.00 0.00 N ATOM 2 CA ALA A 1 4.716 -1.416 7.849 1.00 0.00 C ATOM 3 C ALA A 1 3.805 -0.578 6.949 1.00 0.00 C ATOM 4 O ALA A 1 3.621 -0.878 5.786 1.00 0.00 O ATOM 5 CB ALA A 1 6.034 -1.693 7.123 1.00 0.00 C ATOM 0 H1 ALA A 1 4.664 -3.276 8.784 1.00 0.00 H new ATOM 0 H2 ALA A 1 3.149 -2.517 8.665 1.00 0.00 H new ATOM 0 H3 ALA A 1 3.853 -3.227 7.293 1.00 0.00 H new ATOM 0 HA ALA A 1 4.917 -0.871 8.771 1.00 0.00 H new ATOM 0 HB1 ALA A 1 6.525 -0.749 6.887 1.00 0.00 H new ATOM 0 HB2 ALA A 1 6.684 -2.289 7.763 1.00 0.00 H new ATOM 0 HB3 ALA A 1 5.834 -2.238 6.201 1.00 0.00 H new ATOM 13 N ALA A 2 3.232 0.469 7.478 1.00 0.00 N ATOM 14 CA ALA A 2 2.334 1.323 6.651 1.00 0.00 C ATOM 15 C ALA A 2 2.978 1.562 5.284 1.00 0.00 C ATOM 16 O ALA A 2 4.144 1.288 5.080 1.00 0.00 O ATOM 17 CB ALA A 2 2.116 2.665 7.354 1.00 0.00 C ATOM 0 H ALA A 2 3.347 0.769 8.446 1.00 0.00 H new ATOM 0 HA ALA A 2 1.375 0.822 6.519 1.00 0.00 H new ATOM 0 HB1 ALA A 2 1.459 3.290 6.749 1.00 0.00 H new ATOM 0 HB2 ALA A 2 1.659 2.495 8.329 1.00 0.00 H new ATOM 0 HB3 ALA A 2 3.075 3.167 7.485 1.00 0.00 H new ATOM 23 N CYS A 3 2.230 2.071 4.343 1.00 0.00 N ATOM 24 CA CYS A 3 2.805 2.323 2.992 1.00 0.00 C ATOM 25 C CYS A 3 1.974 3.392 2.272 1.00 0.00 C ATOM 26 O CYS A 3 2.159 4.574 2.482 1.00 0.00 O ATOM 27 CB CYS A 3 2.794 1.023 2.185 1.00 0.00 C ATOM 28 SG CYS A 3 3.209 1.376 0.457 1.00 0.00 S ATOM 0 H CYS A 3 1.247 2.323 4.451 1.00 0.00 H new ATOM 0 HA CYS A 3 3.831 2.676 3.091 1.00 0.00 H new ATOM 0 HB2 CYS A 3 3.510 0.317 2.605 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.812 0.554 2.245 1.00 0.00 H new ATOM 33 N LYS A 4 1.061 2.988 1.427 1.00 0.00 N ATOM 34 CA LYS A 4 0.224 3.983 0.697 1.00 0.00 C ATOM 35 C LYS A 4 -0.420 3.312 -0.518 1.00 0.00 C ATOM 36 O LYS A 4 -0.321 2.116 -0.704 1.00 0.00 O ATOM 37 CB LYS A 4 1.102 5.145 0.225 1.00 0.00 C ATOM 38 CG LYS A 4 0.736 6.410 1.003 1.00 0.00 C ATOM 39 CD LYS A 4 2.011 7.178 1.358 1.00 0.00 C ATOM 40 CE LYS A 4 2.811 7.457 0.084 1.00 0.00 C ATOM 41 NZ LYS A 4 3.855 8.482 0.368 1.00 0.00 N ATOM 0 H LYS A 4 0.860 2.011 1.212 1.00 0.00 H new ATOM 0 HA LYS A 4 -0.552 4.360 1.363 1.00 0.00 H new ATOM 0 HB2 LYS A 4 2.154 4.904 0.376 1.00 0.00 H new ATOM 0 HB3 LYS A 4 0.963 5.309 -0.843 1.00 0.00 H new ATOM 0 HG2 LYS A 4 0.075 7.038 0.406 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.193 6.147 1.911 1.00 0.00 H new ATOM 0 HD2 LYS A 4 1.757 8.115 1.853 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.613 6.600 2.059 1.00 0.00 H new ATOM 0 HE2 LYS A 4 3.276 6.539 -0.275 1.00 0.00 H new ATOM 0 HE3 LYS A 4 2.147 7.808 -0.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 4.399 8.672 -0.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 3.401 9.360 0.691 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 4.495 8.130 1.109 1.00 0.00 H new ATOM 55 N CYS A 5 -1.078 4.074 -1.347 1.00 0.00 N ATOM 56 CA CYS A 5 -1.725 3.482 -2.551 1.00 0.00 C ATOM 57 C CYS A 5 -1.189 4.171 -3.807 1.00 0.00 C ATOM 58 O CYS A 5 -0.572 5.215 -3.738 1.00 0.00 O ATOM 59 CB CYS A 5 -3.239 3.681 -2.466 1.00 0.00 C ATOM 60 SG CYS A 5 -4.058 2.064 -2.381 1.00 0.00 S ATOM 0 H CYS A 5 -1.196 5.082 -1.243 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.501 2.416 -2.598 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.490 4.274 -1.587 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.593 4.235 -3.336 1.00 0.00 H new ATOM 65 N ASP A 6 -1.419 3.595 -4.956 1.00 0.00 N ATOM 66 CA ASP A 6 -0.921 4.220 -6.214 1.00 0.00 C ATOM 67 C ASP A 6 -1.887 5.321 -6.656 1.00 0.00 C ATOM 68 O ASP A 6 -1.754 5.883 -7.726 1.00 0.00 O ATOM 69 CB ASP A 6 -0.826 3.155 -7.310 1.00 0.00 C ATOM 70 CG ASP A 6 -0.509 3.825 -8.648 1.00 0.00 C ATOM 71 OD1 ASP A 6 0.663 4.004 -8.935 1.00 0.00 O ATOM 72 OD2 ASP A 6 -1.444 4.148 -9.362 1.00 0.00 O ATOM 0 H ASP A 6 -1.929 2.720 -5.077 1.00 0.00 H new ATOM 0 HA ASP A 6 0.065 4.651 -6.039 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -0.050 2.431 -7.061 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -1.765 2.605 -7.380 1.00 0.00 H new ATOM 77 N ASP A 7 -2.858 5.636 -5.844 1.00 0.00 N ATOM 78 CA ASP A 7 -3.829 6.702 -6.220 1.00 0.00 C ATOM 79 C ASP A 7 -4.118 7.581 -5.002 1.00 0.00 C ATOM 80 O ASP A 7 -5.145 8.225 -4.920 1.00 0.00 O ATOM 81 CB ASP A 7 -5.130 6.058 -6.706 1.00 0.00 C ATOM 82 CG ASP A 7 -5.399 4.783 -5.905 1.00 0.00 C ATOM 83 OD1 ASP A 7 -5.205 4.812 -4.700 1.00 0.00 O ATOM 84 OD2 ASP A 7 -5.793 3.800 -6.509 1.00 0.00 O ATOM 0 H ASP A 7 -3.021 5.201 -4.936 1.00 0.00 H new ATOM 0 HA ASP A 7 -3.407 7.314 -7.017 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -5.959 6.756 -6.589 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -5.058 5.824 -7.768 1.00 0.00 H new ATOM 89 N GLU A 8 -3.222 7.613 -4.055 1.00 0.00 N ATOM 90 CA GLU A 8 -3.448 8.450 -2.843 1.00 0.00 C ATOM 91 C GLU A 8 -3.977 9.823 -3.263 1.00 0.00 C ATOM 92 O GLU A 8 -4.922 10.335 -2.696 1.00 0.00 O ATOM 93 CB GLU A 8 -2.127 8.622 -2.088 1.00 0.00 C ATOM 94 CG GLU A 8 -1.726 7.291 -1.450 1.00 0.00 C ATOM 95 CD GLU A 8 -2.405 7.154 -0.086 1.00 0.00 C ATOM 96 OE1 GLU A 8 -1.863 7.670 0.878 1.00 0.00 O ATOM 97 OE2 GLU A 8 -3.454 6.535 -0.028 1.00 0.00 O ATOM 0 H GLU A 8 -2.343 7.096 -4.068 1.00 0.00 H new ATOM 0 HA GLU A 8 -4.176 7.962 -2.195 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -1.347 8.960 -2.771 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.232 9.388 -1.320 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -2.016 6.463 -2.097 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -0.643 7.242 -1.336 1.00 0.00 H new ATOM 104 N GLY A 9 -3.375 10.423 -4.253 1.00 0.00 N ATOM 105 CA GLY A 9 -3.844 11.762 -4.709 1.00 0.00 C ATOM 106 C GLY A 9 -2.638 12.623 -5.097 1.00 0.00 C ATOM 107 O GLY A 9 -1.528 12.135 -5.168 1.00 0.00 O ATOM 0 H GLY A 9 -2.579 10.044 -4.766 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.515 11.653 -5.561 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.412 12.249 -3.916 1.00 0.00 H new ATOM 111 N PRO A 10 -2.898 13.882 -5.337 1.00 0.00 N ATOM 112 CA PRO A 10 -1.843 14.857 -5.726 1.00 0.00 C ATOM 113 C PRO A 10 -1.079 15.347 -4.492 1.00 0.00 C ATOM 114 O PRO A 10 0.135 15.326 -4.453 1.00 0.00 O ATOM 115 CB PRO A 10 -2.660 15.984 -6.351 1.00 0.00 C ATOM 116 CG PRO A 10 -4.075 15.892 -5.772 1.00 0.00 C ATOM 117 CD PRO A 10 -4.268 14.463 -5.244 1.00 0.00 C ATOM 0 HA PRO A 10 -1.085 14.447 -6.394 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -2.214 16.953 -6.126 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -2.681 15.888 -7.437 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -4.209 16.618 -4.970 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -4.817 16.121 -6.536 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -4.639 14.458 -4.219 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -4.985 13.904 -5.845 1.00 0.00 H new ATOM 125 N ASP A 11 -1.781 15.789 -3.484 1.00 0.00 N ATOM 126 CA ASP A 11 -1.095 16.279 -2.256 1.00 0.00 C ATOM 127 C ASP A 11 -0.333 15.124 -1.602 1.00 0.00 C ATOM 128 O ASP A 11 -0.467 13.981 -1.989 1.00 0.00 O ATOM 129 CB ASP A 11 -2.134 16.825 -1.275 1.00 0.00 C ATOM 130 CG ASP A 11 -2.351 18.316 -1.540 1.00 0.00 C ATOM 131 OD1 ASP A 11 -1.893 18.789 -2.567 1.00 0.00 O ATOM 132 OD2 ASP A 11 -2.972 18.960 -0.710 1.00 0.00 O ATOM 0 H ASP A 11 -2.800 15.832 -3.458 1.00 0.00 H new ATOM 0 HA ASP A 11 -0.395 17.071 -2.522 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -3.074 16.284 -1.386 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -1.797 16.672 -0.250 1.00 0.00 H new ATOM 137 N ILE A 12 0.468 15.415 -0.613 1.00 0.00 N ATOM 138 CA ILE A 12 1.238 14.335 0.065 1.00 0.00 C ATOM 139 C ILE A 12 0.786 14.227 1.524 1.00 0.00 C ATOM 140 O ILE A 12 0.965 13.211 2.166 1.00 0.00 O ATOM 141 CB ILE A 12 2.734 14.664 0.005 1.00 0.00 C ATOM 142 CG1 ILE A 12 3.551 13.408 0.336 1.00 0.00 C ATOM 143 CG2 ILE A 12 3.063 15.776 1.005 1.00 0.00 C ATOM 144 CD1 ILE A 12 3.515 13.133 1.843 1.00 0.00 C ATOM 0 H ILE A 12 0.622 16.354 -0.246 1.00 0.00 H new ATOM 0 HA ILE A 12 1.059 13.384 -0.437 1.00 0.00 H new ATOM 0 HB ILE A 12 2.987 15.004 -0.999 1.00 0.00 H new ATOM 0 HG12 ILE A 12 3.150 12.552 -0.207 1.00 0.00 H new ATOM 0 HG13 ILE A 12 4.582 13.539 0.008 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.128 16.005 0.957 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.488 16.669 0.758 1.00 0.00 H new ATOM 0 HG23 ILE A 12 2.807 15.447 2.012 1.00 0.00 H new ATOM 0 HD11 ILE A 12 4.099 12.239 2.064 1.00 0.00 H new ATOM 0 HD12 ILE A 12 3.937 13.983 2.378 1.00 0.00 H new ATOM 0 HD13 ILE A 12 2.483 12.980 2.160 1.00 0.00 H new ATOM 156 N ARG A 13 0.198 15.266 2.050 1.00 0.00 N ATOM 157 CA ARG A 13 -0.267 15.222 3.465 1.00 0.00 C ATOM 158 C ARG A 13 -1.638 14.547 3.528 1.00 0.00 C ATOM 159 O ARG A 13 -2.156 14.273 4.593 1.00 0.00 O ATOM 160 CB ARG A 13 -0.374 16.647 4.011 1.00 0.00 C ATOM 161 CG ARG A 13 1.029 17.224 4.213 1.00 0.00 C ATOM 162 CD ARG A 13 1.143 17.810 5.621 1.00 0.00 C ATOM 163 NE ARG A 13 0.042 18.790 5.841 1.00 0.00 N ATOM 164 CZ ARG A 13 -0.018 19.876 5.119 1.00 0.00 C ATOM 165 NH1 ARG A 13 0.962 20.738 5.154 1.00 0.00 N ATOM 166 NH2 ARG A 13 -1.058 20.101 4.364 1.00 0.00 N ATOM 0 H ARG A 13 0.019 16.143 1.561 1.00 0.00 H new ATOM 0 HA ARG A 13 0.445 14.656 4.065 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.939 17.271 3.319 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -0.918 16.646 4.956 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.778 16.445 4.070 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.227 17.996 3.469 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.089 17.014 6.363 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.109 18.298 5.746 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.664 18.612 6.555 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.774 20.563 5.745 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.915 21.587 4.590 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.824 19.428 4.338 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -1.105 20.950 3.800 1.00 0.00 H new ATOM 180 N THR A 14 -2.230 14.273 2.397 1.00 0.00 N ATOM 181 CA THR A 14 -3.566 13.615 2.397 1.00 0.00 C ATOM 182 C THR A 14 -3.382 12.097 2.377 1.00 0.00 C ATOM 183 O THR A 14 -4.193 11.356 2.898 1.00 0.00 O ATOM 184 CB THR A 14 -4.351 14.052 1.158 1.00 0.00 C ATOM 185 OG1 THR A 14 -5.565 13.318 1.086 1.00 0.00 O ATOM 186 CG2 THR A 14 -3.517 13.786 -0.096 1.00 0.00 C ATOM 0 H THR A 14 -1.846 14.477 1.474 1.00 0.00 H new ATOM 0 HA THR A 14 -4.115 13.904 3.293 1.00 0.00 H new ATOM 0 HB THR A 14 -4.573 15.117 1.225 1.00 0.00 H new ATOM 0 HG1 THR A 14 -6.070 13.598 0.294 1.00 0.00 H new ATOM 0 HG21 THR A 14 -4.077 14.097 -0.978 1.00 0.00 H new ATOM 0 HG22 THR A 14 -2.586 14.349 -0.040 1.00 0.00 H new ATOM 0 HG23 THR A 14 -3.294 12.721 -0.165 1.00 0.00 H new ATOM 194 N ALA A 15 -2.320 11.627 1.782 1.00 0.00 N ATOM 195 CA ALA A 15 -2.082 10.157 1.729 1.00 0.00 C ATOM 196 C ALA A 15 -2.328 9.550 3.116 1.00 0.00 C ATOM 197 O ALA A 15 -1.512 9.698 4.004 1.00 0.00 O ATOM 198 CB ALA A 15 -0.634 9.894 1.311 1.00 0.00 C ATOM 0 H ALA A 15 -1.606 12.198 1.330 1.00 0.00 H new ATOM 0 HA ALA A 15 -2.761 9.703 1.007 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -0.456 8.819 1.271 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -0.455 10.328 0.327 1.00 0.00 H new ATOM 0 HB3 ALA A 15 0.042 10.347 2.036 1.00 0.00 H new ATOM 204 N PRO A 16 -3.445 8.882 3.263 1.00 0.00 N ATOM 205 CA PRO A 16 -3.828 8.233 4.547 1.00 0.00 C ATOM 206 C PRO A 16 -3.154 6.870 4.701 1.00 0.00 C ATOM 207 O PRO A 16 -3.599 6.030 5.459 1.00 0.00 O ATOM 208 CB PRO A 16 -5.334 8.075 4.393 1.00 0.00 C ATOM 209 CG PRO A 16 -5.640 8.068 2.891 1.00 0.00 C ATOM 210 CD PRO A 16 -4.446 8.708 2.170 1.00 0.00 C ATOM 0 HA PRO A 16 -3.531 8.804 5.427 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -5.673 7.150 4.859 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -5.859 8.892 4.888 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -5.799 7.049 2.538 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -6.555 8.624 2.684 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -4.066 8.068 1.373 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -4.714 9.661 1.713 1.00 0.00 H new ATOM 218 N LEU A 17 -2.090 6.643 3.992 1.00 0.00 N ATOM 219 CA LEU A 17 -1.393 5.339 4.101 1.00 0.00 C ATOM 220 C LEU A 17 -2.418 4.204 4.089 1.00 0.00 C ATOM 221 O LEU A 17 -2.519 3.435 5.025 1.00 0.00 O ATOM 222 CB LEU A 17 -0.591 5.291 5.403 1.00 0.00 C ATOM 223 CG LEU A 17 0.854 5.710 5.127 1.00 0.00 C ATOM 224 CD1 LEU A 17 0.902 7.209 4.827 1.00 0.00 C ATOM 225 CD2 LEU A 17 1.715 5.409 6.356 1.00 0.00 C ATOM 0 H LEU A 17 -1.672 7.306 3.340 1.00 0.00 H new ATOM 0 HA LEU A 17 -0.716 5.222 3.255 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.038 5.955 6.143 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -0.616 4.285 5.821 1.00 0.00 H new ATOM 0 HG LEU A 17 1.236 5.155 4.270 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.932 7.508 4.630 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.288 7.425 3.953 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.521 7.764 5.684 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.745 5.707 6.161 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.333 5.964 7.213 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.681 4.341 6.571 1.00 0.00 H new ATOM 237 N THR A 18 -3.180 4.090 3.036 1.00 0.00 N ATOM 238 CA THR A 18 -4.195 3.003 2.965 1.00 0.00 C ATOM 239 C THR A 18 -3.546 1.739 2.398 1.00 0.00 C ATOM 240 O THR A 18 -4.219 0.806 2.004 1.00 0.00 O ATOM 241 CB THR A 18 -5.348 3.437 2.056 1.00 0.00 C ATOM 242 OG1 THR A 18 -6.329 2.411 2.016 1.00 0.00 O ATOM 243 CG2 THR A 18 -4.817 3.696 0.645 1.00 0.00 C ATOM 0 H THR A 18 -3.143 4.703 2.222 1.00 0.00 H new ATOM 0 HA THR A 18 -4.580 2.799 3.964 1.00 0.00 H new ATOM 0 HB THR A 18 -5.795 4.351 2.446 1.00 0.00 H new ATOM 0 HG1 THR A 18 -5.932 1.567 2.315 1.00 0.00 H new ATOM 0 HG21 THR A 18 -5.638 4.005 -0.002 1.00 0.00 H new ATOM 0 HG22 THR A 18 -4.065 4.484 0.678 1.00 0.00 H new ATOM 0 HG23 THR A 18 -4.369 2.784 0.252 1.00 0.00 H new ATOM 251 N GLY A 19 -2.242 1.701 2.351 1.00 0.00 N ATOM 252 CA GLY A 19 -1.551 0.497 1.808 1.00 0.00 C ATOM 253 C GLY A 19 -0.887 -0.272 2.952 1.00 0.00 C ATOM 254 O GLY A 19 -0.862 0.176 4.082 1.00 0.00 O ATOM 0 H GLY A 19 -1.626 2.451 2.665 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.266 -0.144 1.292 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.803 0.795 1.074 1.00 0.00 H new ATOM 258 N THR A 20 -0.348 -1.427 2.669 1.00 0.00 N ATOM 259 CA THR A 20 0.313 -2.223 3.740 1.00 0.00 C ATOM 260 C THR A 20 1.440 -3.059 3.132 1.00 0.00 C ATOM 261 O THR A 20 1.499 -3.264 1.936 1.00 0.00 O ATOM 262 CB THR A 20 -0.715 -3.149 4.395 1.00 0.00 C ATOM 263 OG1 THR A 20 -1.937 -2.448 4.571 1.00 0.00 O ATOM 264 CG2 THR A 20 -0.191 -3.615 5.754 1.00 0.00 C ATOM 0 H THR A 20 -0.337 -1.853 1.742 1.00 0.00 H new ATOM 0 HA THR A 20 0.726 -1.550 4.491 1.00 0.00 H new ATOM 0 HB THR A 20 -0.883 -4.016 3.756 1.00 0.00 H new ATOM 0 HG1 THR A 20 -2.684 -3.082 4.552 1.00 0.00 H new ATOM 0 HG21 THR A 20 -0.923 -4.274 6.220 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.747 -4.154 5.617 1.00 0.00 H new ATOM 0 HG23 THR A 20 -0.022 -2.750 6.395 1.00 0.00 H new ATOM 272 N VAL A 21 2.335 -3.547 3.947 1.00 0.00 N ATOM 273 CA VAL A 21 3.458 -4.370 3.413 1.00 0.00 C ATOM 274 C VAL A 21 3.150 -5.853 3.631 1.00 0.00 C ATOM 275 O VAL A 21 2.559 -6.235 4.621 1.00 0.00 O ATOM 276 CB VAL A 21 4.750 -4.005 4.145 1.00 0.00 C ATOM 277 CG1 VAL A 21 5.835 -5.030 3.809 1.00 0.00 C ATOM 278 CG2 VAL A 21 5.210 -2.614 3.703 1.00 0.00 C ATOM 0 H VAL A 21 2.338 -3.412 4.958 1.00 0.00 H new ATOM 0 HA VAL A 21 3.577 -4.176 2.347 1.00 0.00 H new ATOM 0 HB VAL A 21 4.570 -4.005 5.220 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.756 -4.769 4.331 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.508 -6.022 4.122 1.00 0.00 H new ATOM 0 HG13 VAL A 21 6.015 -5.030 2.734 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.131 -2.353 4.224 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.389 -2.615 2.628 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.438 -1.883 3.942 1.00 0.00 H new ATOM 288 N ASP A 22 3.546 -6.691 2.713 1.00 0.00 N ATOM 289 CA ASP A 22 3.276 -8.149 2.869 1.00 0.00 C ATOM 290 C ASP A 22 4.504 -8.945 2.423 1.00 0.00 C ATOM 291 O ASP A 22 4.587 -9.399 1.299 1.00 0.00 O ATOM 292 CB ASP A 22 2.074 -8.539 2.006 1.00 0.00 C ATOM 293 CG ASP A 22 0.881 -8.861 2.908 1.00 0.00 C ATOM 294 OD1 ASP A 22 0.614 -8.079 3.805 1.00 0.00 O ATOM 295 OD2 ASP A 22 0.255 -9.884 2.687 1.00 0.00 O ATOM 0 H ASP A 22 4.044 -6.430 1.862 1.00 0.00 H new ATOM 0 HA ASP A 22 3.060 -8.370 3.914 1.00 0.00 H new ATOM 0 HB2 ASP A 22 1.821 -7.725 1.327 1.00 0.00 H new ATOM 0 HB3 ASP A 22 2.321 -9.403 1.389 1.00 0.00 H new ATOM 300 N LEU A 23 5.459 -9.118 3.294 1.00 0.00 N ATOM 301 CA LEU A 23 6.680 -9.885 2.920 1.00 0.00 C ATOM 302 C LEU A 23 6.274 -11.160 2.177 1.00 0.00 C ATOM 303 O LEU A 23 5.447 -11.922 2.638 1.00 0.00 O ATOM 304 CB LEU A 23 7.457 -10.258 4.184 1.00 0.00 C ATOM 305 CG LEU A 23 8.851 -9.629 4.131 1.00 0.00 C ATOM 306 CD1 LEU A 23 9.573 -10.096 2.866 1.00 0.00 C ATOM 307 CD2 LEU A 23 8.722 -8.105 4.110 1.00 0.00 C ATOM 0 H LEU A 23 5.447 -8.761 4.249 1.00 0.00 H new ATOM 0 HA LEU A 23 7.309 -9.272 2.275 1.00 0.00 H new ATOM 0 HB2 LEU A 23 6.923 -9.910 5.068 1.00 0.00 H new ATOM 0 HB3 LEU A 23 7.538 -11.342 4.267 1.00 0.00 H new ATOM 0 HG LEU A 23 9.421 -9.934 5.009 1.00 0.00 H new ATOM 0 HD11 LEU A 23 10.566 -9.648 2.828 1.00 0.00 H new ATOM 0 HD12 LEU A 23 9.665 -11.182 2.879 1.00 0.00 H new ATOM 0 HD13 LEU A 23 9.003 -9.791 1.988 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.715 -7.656 4.072 1.00 0.00 H new ATOM 0 HD22 LEU A 23 8.152 -7.800 3.232 1.00 0.00 H new ATOM 0 HD23 LEU A 23 8.207 -7.771 5.011 1.00 0.00 H new ATOM 319 N GLY A 24 6.848 -11.397 1.030 1.00 0.00 N ATOM 320 CA GLY A 24 6.494 -12.623 0.259 1.00 0.00 C ATOM 321 C GLY A 24 5.529 -12.256 -0.869 1.00 0.00 C ATOM 322 O GLY A 24 5.937 -11.928 -1.965 1.00 0.00 O ATOM 0 H GLY A 24 7.546 -10.796 0.593 1.00 0.00 H new ATOM 0 HA2 GLY A 24 7.394 -13.079 -0.153 1.00 0.00 H new ATOM 0 HA3 GLY A 24 6.036 -13.360 0.918 1.00 0.00 H new ATOM 326 N SER A 25 4.252 -12.311 -0.611 1.00 0.00 N ATOM 327 CA SER A 25 3.261 -11.966 -1.670 1.00 0.00 C ATOM 328 C SER A 25 1.920 -11.619 -1.021 1.00 0.00 C ATOM 329 O SER A 25 1.517 -12.221 -0.046 1.00 0.00 O ATOM 330 CB SER A 25 3.080 -13.160 -2.607 1.00 0.00 C ATOM 331 OG SER A 25 2.641 -12.697 -3.877 1.00 0.00 O ATOM 0 H SER A 25 3.851 -12.580 0.287 1.00 0.00 H new ATOM 0 HA SER A 25 3.621 -11.109 -2.239 1.00 0.00 H new ATOM 0 HB2 SER A 25 4.020 -13.702 -2.710 1.00 0.00 H new ATOM 0 HB3 SER A 25 2.353 -13.857 -2.190 1.00 0.00 H new ATOM 0 HG SER A 25 2.525 -13.460 -4.481 1.00 0.00 H new ATOM 337 N CYS A 26 1.226 -10.651 -1.553 1.00 0.00 N ATOM 338 CA CYS A 26 -0.089 -10.266 -0.966 1.00 0.00 C ATOM 339 C CYS A 26 -0.980 -11.505 -0.855 1.00 0.00 C ATOM 340 O CYS A 26 -0.607 -12.589 -1.260 1.00 0.00 O ATOM 341 CB CYS A 26 -0.766 -9.230 -1.866 1.00 0.00 C ATOM 342 SG CYS A 26 0.209 -7.704 -1.868 1.00 0.00 S ATOM 0 H CYS A 26 1.512 -10.110 -2.369 1.00 0.00 H new ATOM 0 HA CYS A 26 0.066 -9.840 0.025 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.857 -9.618 -2.881 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -1.776 -9.028 -1.510 1.00 0.00 H new ATOM 347 N ASN A 27 -2.155 -11.356 -0.307 1.00 0.00 N ATOM 348 CA ASN A 27 -3.067 -12.525 -0.170 1.00 0.00 C ATOM 349 C ASN A 27 -4.403 -12.213 -0.847 1.00 0.00 C ATOM 350 O ASN A 27 -4.602 -11.140 -1.383 1.00 0.00 O ATOM 351 CB ASN A 27 -3.303 -12.818 1.313 1.00 0.00 C ATOM 352 CG ASN A 27 -2.600 -14.122 1.694 1.00 0.00 C ATOM 353 OD1 ASN A 27 -1.389 -14.169 1.784 1.00 0.00 O ATOM 354 ND2 ASN A 27 -3.312 -15.190 1.925 1.00 0.00 N ATOM 0 H ASN A 27 -2.522 -10.475 0.052 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.614 -13.395 -0.645 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -2.924 -11.997 1.922 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.372 -12.897 1.513 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -2.852 -16.064 2.181 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -4.328 -15.151 1.850 1.00 0.00 H new ATOM 361 N ALA A 28 -5.321 -13.140 -0.828 1.00 0.00 N ATOM 362 CA ALA A 28 -6.643 -12.895 -1.470 1.00 0.00 C ATOM 363 C ALA A 28 -7.466 -11.948 -0.596 1.00 0.00 C ATOM 364 O ALA A 28 -7.611 -12.152 0.593 1.00 0.00 O ATOM 365 CB ALA A 28 -7.387 -14.222 -1.626 1.00 0.00 C ATOM 0 H ALA A 28 -5.212 -14.057 -0.395 1.00 0.00 H new ATOM 0 HA ALA A 28 -6.493 -12.445 -2.451 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -8.354 -14.044 -2.096 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -6.800 -14.897 -2.249 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -7.537 -14.672 -0.645 1.00 0.00 H new ATOM 371 N GLY A 29 -8.008 -10.911 -1.175 1.00 0.00 N ATOM 372 CA GLY A 29 -8.822 -9.951 -0.376 1.00 0.00 C ATOM 373 C GLY A 29 -8.116 -8.596 -0.330 1.00 0.00 C ATOM 374 O GLY A 29 -8.677 -7.607 0.098 1.00 0.00 O ATOM 0 H GLY A 29 -7.922 -10.687 -2.166 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -9.812 -9.842 -0.818 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -8.965 -10.333 0.635 1.00 0.00 H new ATOM 378 N TRP A 30 -6.888 -8.541 -0.767 1.00 0.00 N ATOM 379 CA TRP A 30 -6.147 -7.249 -0.747 1.00 0.00 C ATOM 380 C TRP A 30 -6.147 -6.639 -2.151 1.00 0.00 C ATOM 381 O TRP A 30 -6.147 -7.341 -3.142 1.00 0.00 O ATOM 382 CB TRP A 30 -4.704 -7.494 -0.299 1.00 0.00 C ATOM 383 CG TRP A 30 -4.653 -7.575 1.193 1.00 0.00 C ATOM 384 CD1 TRP A 30 -5.132 -8.604 1.931 1.00 0.00 C ATOM 385 CD2 TRP A 30 -4.103 -6.614 2.139 1.00 0.00 C ATOM 386 NE1 TRP A 30 -4.909 -8.334 3.269 1.00 0.00 N ATOM 387 CE2 TRP A 30 -4.278 -7.118 3.449 1.00 0.00 C ATOM 388 CE3 TRP A 30 -3.475 -5.364 1.988 1.00 0.00 C ATOM 389 CZ2 TRP A 30 -3.846 -6.409 4.570 1.00 0.00 C ATOM 390 CZ3 TRP A 30 -3.038 -4.647 3.115 1.00 0.00 C ATOM 391 CH2 TRP A 30 -3.224 -5.169 4.403 1.00 0.00 C ATOM 0 H TRP A 30 -6.366 -9.335 -1.137 1.00 0.00 H new ATOM 0 HA TRP A 30 -6.632 -6.564 -0.052 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -4.328 -8.418 -0.737 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -4.060 -6.689 -0.652 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -5.610 -9.490 1.539 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -5.178 -8.957 4.031 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -3.328 -4.953 1.000 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -3.991 -6.816 5.560 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -2.556 -3.689 2.988 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -2.887 -4.613 5.265 1.00 0.00 H new ATOM 402 N GLU A 31 -6.147 -5.338 -2.242 1.00 0.00 N ATOM 403 CA GLU A 31 -6.146 -4.684 -3.581 1.00 0.00 C ATOM 404 C GLU A 31 -4.755 -4.117 -3.870 1.00 0.00 C ATOM 405 O GLU A 31 -4.456 -2.985 -3.545 1.00 0.00 O ATOM 406 CB GLU A 31 -7.172 -3.550 -3.595 1.00 0.00 C ATOM 407 CG GLU A 31 -8.548 -4.100 -3.212 1.00 0.00 C ATOM 408 CD GLU A 31 -9.628 -3.088 -3.597 1.00 0.00 C ATOM 409 OE1 GLU A 31 -9.603 -2.624 -4.726 1.00 0.00 O ATOM 410 OE2 GLU A 31 -10.464 -2.795 -2.758 1.00 0.00 O ATOM 0 H GLU A 31 -6.148 -4.699 -1.447 1.00 0.00 H new ATOM 0 HA GLU A 31 -6.405 -5.418 -4.344 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -6.874 -2.768 -2.897 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -7.213 -3.095 -4.585 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -8.726 -5.048 -3.719 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -8.586 -4.299 -2.141 1.00 0.00 H new ATOM 417 N LYS A 32 -3.902 -4.894 -4.479 1.00 0.00 N ATOM 418 CA LYS A 32 -2.531 -4.400 -4.787 1.00 0.00 C ATOM 419 C LYS A 32 -2.614 -2.978 -5.346 1.00 0.00 C ATOM 420 O LYS A 32 -3.250 -2.731 -6.352 1.00 0.00 O ATOM 421 CB LYS A 32 -1.878 -5.317 -5.824 1.00 0.00 C ATOM 422 CG LYS A 32 -0.363 -5.105 -5.811 1.00 0.00 C ATOM 423 CD LYS A 32 0.319 -6.246 -6.568 1.00 0.00 C ATOM 424 CE LYS A 32 1.711 -6.488 -5.982 1.00 0.00 C ATOM 425 NZ LYS A 32 2.464 -7.427 -6.860 1.00 0.00 N ATOM 0 H LYS A 32 -4.096 -5.850 -4.777 1.00 0.00 H new ATOM 0 HA LYS A 32 -1.933 -4.398 -3.875 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -2.112 -6.358 -5.603 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -2.277 -5.104 -6.816 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -0.115 -4.149 -6.272 1.00 0.00 H new ATOM 0 HG3 LYS A 32 0.001 -5.067 -4.784 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -0.280 -7.154 -6.496 1.00 0.00 H new ATOM 0 HD3 LYS A 32 0.397 -5.999 -7.627 1.00 0.00 H new ATOM 0 HE2 LYS A 32 2.249 -5.544 -5.895 1.00 0.00 H new ATOM 0 HE3 LYS A 32 1.627 -6.901 -4.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 3.303 -7.777 -6.355 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 1.853 -8.230 -7.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 2.762 -6.931 -7.724 1.00 0.00 H new ATOM 439 N CYS A 33 -1.976 -2.039 -4.702 1.00 0.00 N ATOM 440 CA CYS A 33 -2.018 -0.634 -5.197 1.00 0.00 C ATOM 441 C CYS A 33 -0.709 -0.310 -5.918 1.00 0.00 C ATOM 442 O CYS A 33 -0.682 0.460 -6.858 1.00 0.00 O ATOM 443 CB CYS A 33 -2.197 0.318 -4.012 1.00 0.00 C ATOM 444 SG CYS A 33 -3.751 1.227 -4.199 1.00 0.00 S ATOM 0 H CYS A 33 -1.427 -2.184 -3.854 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.853 -0.515 -5.888 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.202 -0.244 -3.078 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.360 1.014 -3.961 1.00 0.00 H new ATOM 449 N ALA A 34 0.377 -0.891 -5.487 1.00 0.00 N ATOM 450 CA ALA A 34 1.683 -0.615 -6.150 1.00 0.00 C ATOM 451 C ALA A 34 2.399 -1.936 -6.437 1.00 0.00 C ATOM 452 O ALA A 34 2.772 -2.661 -5.536 1.00 0.00 O ATOM 453 CB ALA A 34 2.551 0.243 -5.227 1.00 0.00 C ATOM 0 H ALA A 34 0.417 -1.545 -4.705 1.00 0.00 H new ATOM 0 HA ALA A 34 1.510 -0.084 -7.086 1.00 0.00 H new ATOM 0 HB1 ALA A 34 3.507 0.446 -5.711 1.00 0.00 H new ATOM 0 HB2 ALA A 34 2.042 1.184 -5.020 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.724 -0.289 -4.291 1.00 0.00 H new ATOM 459 N SER A 35 2.594 -2.256 -7.688 1.00 0.00 N ATOM 460 CA SER A 35 3.286 -3.531 -8.030 1.00 0.00 C ATOM 461 C SER A 35 4.541 -3.676 -7.167 1.00 0.00 C ATOM 462 O SER A 35 4.587 -4.471 -6.248 1.00 0.00 O ATOM 463 CB SER A 35 3.683 -3.514 -9.507 1.00 0.00 C ATOM 464 OG SER A 35 2.539 -3.213 -10.296 1.00 0.00 O ATOM 0 H SER A 35 2.305 -1.691 -8.486 1.00 0.00 H new ATOM 0 HA SER A 35 2.616 -4.370 -7.843 1.00 0.00 H new ATOM 0 HB2 SER A 35 4.463 -2.772 -9.678 1.00 0.00 H new ATOM 0 HB3 SER A 35 4.095 -4.481 -9.796 1.00 0.00 H new ATOM 0 HG SER A 35 2.789 -3.199 -11.243 1.00 0.00 H new ATOM 470 N TYR A 36 5.561 -2.912 -7.453 1.00 0.00 N ATOM 471 CA TYR A 36 6.811 -3.006 -6.648 1.00 0.00 C ATOM 472 C TYR A 36 6.728 -2.036 -5.468 1.00 0.00 C ATOM 473 O TYR A 36 5.840 -1.211 -5.392 1.00 0.00 O ATOM 474 CB TYR A 36 8.011 -2.643 -7.525 1.00 0.00 C ATOM 475 CG TYR A 36 9.289 -2.915 -6.769 1.00 0.00 C ATOM 476 CD1 TYR A 36 9.785 -4.220 -6.678 1.00 0.00 C ATOM 477 CD2 TYR A 36 9.979 -1.860 -6.158 1.00 0.00 C ATOM 478 CE1 TYR A 36 10.971 -4.472 -5.978 1.00 0.00 C ATOM 479 CE2 TYR A 36 11.165 -2.111 -5.457 1.00 0.00 C ATOM 480 CZ TYR A 36 11.661 -3.417 -5.367 1.00 0.00 C ATOM 481 OH TYR A 36 12.830 -3.665 -4.677 1.00 0.00 O ATOM 0 H TYR A 36 5.582 -2.228 -8.209 1.00 0.00 H new ATOM 0 HA TYR A 36 6.930 -4.023 -6.275 1.00 0.00 H new ATOM 0 HB2 TYR A 36 7.990 -3.225 -8.447 1.00 0.00 H new ATOM 0 HB3 TYR A 36 7.962 -1.592 -7.810 1.00 0.00 H new ATOM 0 HD1 TYR A 36 9.253 -5.034 -7.148 1.00 0.00 H new ATOM 0 HD2 TYR A 36 9.596 -0.853 -6.228 1.00 0.00 H new ATOM 0 HE1 TYR A 36 11.354 -5.480 -5.909 1.00 0.00 H new ATOM 0 HE2 TYR A 36 11.697 -1.297 -4.986 1.00 0.00 H new ATOM 0 HH TYR A 36 13.010 -4.628 -4.674 1.00 0.00 H new ATOM 491 N TYR A 37 7.647 -2.128 -4.545 1.00 0.00 N ATOM 492 CA TYR A 37 7.618 -1.210 -3.372 1.00 0.00 C ATOM 493 C TYR A 37 8.989 -1.207 -2.692 1.00 0.00 C ATOM 494 O TYR A 37 9.868 -0.449 -3.051 1.00 0.00 O ATOM 495 CB TYR A 37 6.553 -1.687 -2.382 1.00 0.00 C ATOM 496 CG TYR A 37 6.714 -0.952 -1.072 1.00 0.00 C ATOM 497 CD1 TYR A 37 6.951 0.428 -1.067 1.00 0.00 C ATOM 498 CD2 TYR A 37 6.628 -1.652 0.137 1.00 0.00 C ATOM 499 CE1 TYR A 37 7.102 1.107 0.147 1.00 0.00 C ATOM 500 CE2 TYR A 37 6.779 -0.972 1.352 1.00 0.00 C ATOM 501 CZ TYR A 37 7.016 0.408 1.357 1.00 0.00 C ATOM 502 OH TYR A 37 7.164 1.079 2.553 1.00 0.00 O ATOM 0 H TYR A 37 8.416 -2.799 -4.553 1.00 0.00 H new ATOM 0 HA TYR A 37 7.379 -0.200 -3.704 1.00 0.00 H new ATOM 0 HB2 TYR A 37 5.558 -1.510 -2.790 1.00 0.00 H new ATOM 0 HB3 TYR A 37 6.646 -2.761 -2.222 1.00 0.00 H new ATOM 0 HD1 TYR A 37 7.017 0.968 -2.000 1.00 0.00 H new ATOM 0 HD2 TYR A 37 6.445 -2.716 0.133 1.00 0.00 H new ATOM 0 HE1 TYR A 37 7.285 2.171 0.151 1.00 0.00 H new ATOM 0 HE2 TYR A 37 6.713 -1.512 2.285 1.00 0.00 H new ATOM 0 HH TYR A 37 7.075 0.446 3.296 1.00 0.00 H new ATOM 512 N THR A 38 9.180 -2.049 -1.712 1.00 0.00 N ATOM 513 CA THR A 38 10.495 -2.091 -1.012 1.00 0.00 C ATOM 514 C THR A 38 11.460 -2.984 -1.794 1.00 0.00 C ATOM 515 O THR A 38 11.133 -3.491 -2.849 1.00 0.00 O ATOM 516 CB THR A 38 10.303 -2.655 0.398 1.00 0.00 C ATOM 517 OG1 THR A 38 8.917 -2.678 0.712 1.00 0.00 O ATOM 518 CG2 THR A 38 11.042 -1.775 1.408 1.00 0.00 C ATOM 0 H THR A 38 8.483 -2.709 -1.367 1.00 0.00 H new ATOM 0 HA THR A 38 10.906 -1.084 -0.947 1.00 0.00 H new ATOM 0 HB THR A 38 10.703 -3.668 0.442 1.00 0.00 H new ATOM 0 HG1 THR A 38 8.538 -1.783 0.585 1.00 0.00 H new ATOM 0 HG21 THR A 38 10.904 -2.178 2.411 1.00 0.00 H new ATOM 0 HG22 THR A 38 12.105 -1.758 1.167 1.00 0.00 H new ATOM 0 HG23 THR A 38 10.644 -0.761 1.367 1.00 0.00 H new ATOM 526 N ILE A 39 12.645 -3.180 -1.286 1.00 0.00 N ATOM 527 CA ILE A 39 13.630 -4.040 -2.002 1.00 0.00 C ATOM 528 C ILE A 39 12.930 -5.301 -2.515 1.00 0.00 C ATOM 529 O ILE A 39 13.144 -5.729 -3.632 1.00 0.00 O ATOM 530 CB ILE A 39 14.753 -4.437 -1.041 1.00 0.00 C ATOM 531 CG1 ILE A 39 15.627 -3.215 -0.748 1.00 0.00 C ATOM 532 CG2 ILE A 39 15.608 -5.533 -1.679 1.00 0.00 C ATOM 533 CD1 ILE A 39 15.301 -2.678 0.647 1.00 0.00 C ATOM 0 H ILE A 39 12.974 -2.782 -0.406 1.00 0.00 H new ATOM 0 HA ILE A 39 14.048 -3.489 -2.844 1.00 0.00 H new ATOM 0 HB ILE A 39 14.322 -4.808 -0.111 1.00 0.00 H new ATOM 0 HG12 ILE A 39 16.681 -3.486 -0.808 1.00 0.00 H new ATOM 0 HG13 ILE A 39 15.453 -2.442 -1.497 1.00 0.00 H new ATOM 0 HG21 ILE A 39 16.408 -5.815 -0.994 1.00 0.00 H new ATOM 0 HG22 ILE A 39 14.986 -6.403 -1.890 1.00 0.00 H new ATOM 0 HG23 ILE A 39 16.040 -5.162 -2.609 1.00 0.00 H new ATOM 0 HD11 ILE A 39 15.923 -1.808 0.856 1.00 0.00 H new ATOM 0 HD12 ILE A 39 14.250 -2.392 0.690 1.00 0.00 H new ATOM 0 HD13 ILE A 39 15.497 -3.451 1.390 1.00 0.00 H new ATOM 545 N ILE A 40 12.096 -5.897 -1.710 1.00 0.00 N ATOM 546 CA ILE A 40 11.383 -7.128 -2.152 1.00 0.00 C ATOM 547 C ILE A 40 10.008 -7.189 -1.484 1.00 0.00 C ATOM 548 O ILE A 40 9.359 -8.215 -1.463 1.00 0.00 O ATOM 549 CB ILE A 40 12.206 -8.358 -1.759 1.00 0.00 C ATOM 550 CG1 ILE A 40 11.690 -9.586 -2.545 1.00 0.00 C ATOM 551 CG2 ILE A 40 12.101 -8.579 -0.242 1.00 0.00 C ATOM 552 CD1 ILE A 40 10.986 -10.595 -1.623 1.00 0.00 C ATOM 0 H ILE A 40 11.877 -5.585 -0.764 1.00 0.00 H new ATOM 0 HA ILE A 40 11.255 -7.110 -3.234 1.00 0.00 H new ATOM 0 HB ILE A 40 13.257 -8.208 -2.008 1.00 0.00 H new ATOM 0 HG12 ILE A 40 10.998 -9.257 -3.321 1.00 0.00 H new ATOM 0 HG13 ILE A 40 12.525 -10.073 -3.048 1.00 0.00 H new ATOM 0 HG21 ILE A 40 12.686 -9.454 0.040 1.00 0.00 H new ATOM 0 HG22 ILE A 40 12.484 -7.703 0.281 1.00 0.00 H new ATOM 0 HG23 ILE A 40 11.058 -8.737 0.031 1.00 0.00 H new ATOM 0 HD11 ILE A 40 10.637 -11.444 -2.211 1.00 0.00 H new ATOM 0 HD12 ILE A 40 11.686 -10.943 -0.863 1.00 0.00 H new ATOM 0 HD13 ILE A 40 10.135 -10.114 -1.140 1.00 0.00 H new ATOM 564 N ALA A 41 9.555 -6.093 -0.936 1.00 0.00 N ATOM 565 CA ALA A 41 8.223 -6.089 -0.269 1.00 0.00 C ATOM 566 C ALA A 41 7.158 -5.601 -1.252 1.00 0.00 C ATOM 567 O ALA A 41 7.450 -5.265 -2.383 1.00 0.00 O ATOM 568 CB ALA A 41 8.263 -5.154 0.941 1.00 0.00 C ATOM 0 H ALA A 41 10.050 -5.201 -0.922 1.00 0.00 H new ATOM 0 HA ALA A 41 7.979 -7.100 0.057 1.00 0.00 H new ATOM 0 HB1 ALA A 41 7.289 -5.150 1.430 1.00 0.00 H new ATOM 0 HB2 ALA A 41 9.021 -5.501 1.644 1.00 0.00 H new ATOM 0 HB3 ALA A 41 8.508 -4.144 0.612 1.00 0.00 H new ATOM 574 N ASP A 42 5.924 -5.557 -0.829 1.00 0.00 N ATOM 575 CA ASP A 42 4.839 -5.089 -1.736 1.00 0.00 C ATOM 576 C ASP A 42 3.902 -4.160 -0.968 1.00 0.00 C ATOM 577 O ASP A 42 3.856 -4.171 0.247 1.00 0.00 O ATOM 578 CB ASP A 42 4.052 -6.294 -2.257 1.00 0.00 C ATOM 579 CG ASP A 42 4.786 -6.907 -3.451 1.00 0.00 C ATOM 580 OD1 ASP A 42 6.006 -6.885 -3.446 1.00 0.00 O ATOM 581 OD2 ASP A 42 4.116 -7.387 -4.350 1.00 0.00 O ATOM 0 H ASP A 42 5.621 -5.825 0.107 1.00 0.00 H new ATOM 0 HA ASP A 42 5.275 -4.551 -2.578 1.00 0.00 H new ATOM 0 HB2 ASP A 42 3.938 -7.036 -1.467 1.00 0.00 H new ATOM 0 HB3 ASP A 42 3.049 -5.986 -2.552 1.00 0.00 H new ATOM 586 N CYS A 43 3.157 -3.352 -1.667 1.00 0.00 N ATOM 587 CA CYS A 43 2.226 -2.417 -0.981 1.00 0.00 C ATOM 588 C CYS A 43 0.789 -2.718 -1.413 1.00 0.00 C ATOM 589 O CYS A 43 0.301 -2.192 -2.394 1.00 0.00 O ATOM 590 CB CYS A 43 2.588 -0.981 -1.360 1.00 0.00 C ATOM 591 SG CYS A 43 3.903 -0.382 -0.268 1.00 0.00 S ATOM 0 H CYS A 43 3.153 -3.299 -2.686 1.00 0.00 H new ATOM 0 HA CYS A 43 2.309 -2.541 0.099 1.00 0.00 H new ATOM 0 HB2 CYS A 43 2.916 -0.939 -2.399 1.00 0.00 H new ATOM 0 HB3 CYS A 43 1.711 -0.339 -1.277 1.00 0.00 H new ATOM 596 N CYS A 44 0.108 -3.565 -0.689 1.00 0.00 N ATOM 597 CA CYS A 44 -1.295 -3.902 -1.058 1.00 0.00 C ATOM 598 C CYS A 44 -2.262 -3.136 -0.152 1.00 0.00 C ATOM 599 O CYS A 44 -1.986 -2.902 1.007 1.00 0.00 O ATOM 600 CB CYS A 44 -1.520 -5.406 -0.884 1.00 0.00 C ATOM 601 SG CYS A 44 -1.100 -6.262 -2.425 1.00 0.00 S ATOM 0 H CYS A 44 0.464 -4.038 0.142 1.00 0.00 H new ATOM 0 HA CYS A 44 -1.473 -3.623 -2.097 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -0.906 -5.784 -0.067 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -2.559 -5.601 -0.619 1.00 0.00 H new ATOM 606 N ARG A 45 -3.393 -2.745 -0.672 1.00 0.00 N ATOM 607 CA ARG A 45 -4.375 -1.995 0.160 1.00 0.00 C ATOM 608 C ARG A 45 -5.566 -2.900 0.482 1.00 0.00 C ATOM 609 O ARG A 45 -6.482 -3.042 -0.305 1.00 0.00 O ATOM 610 CB ARG A 45 -4.863 -0.766 -0.610 1.00 0.00 C ATOM 611 CG ARG A 45 -5.896 -0.012 0.231 1.00 0.00 C ATOM 612 CD ARG A 45 -7.286 -0.194 -0.380 1.00 0.00 C ATOM 613 NE ARG A 45 -7.236 0.134 -1.833 1.00 0.00 N ATOM 614 CZ ARG A 45 -8.318 0.055 -2.558 1.00 0.00 C ATOM 615 NH1 ARG A 45 -9.365 -0.575 -2.100 1.00 0.00 N ATOM 616 NH2 ARG A 45 -8.352 0.606 -3.740 1.00 0.00 N ATOM 0 H ARG A 45 -3.679 -2.912 -1.637 1.00 0.00 H new ATOM 0 HA ARG A 45 -3.898 -1.677 1.087 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -4.022 -0.113 -0.844 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -5.304 -1.070 -1.559 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -5.887 -0.383 1.256 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -5.642 1.047 0.273 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -7.625 -1.220 -0.239 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -8.005 0.452 0.125 1.00 0.00 H new ATOM 0 HE ARG A 45 -6.355 0.420 -2.261 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -9.337 -1.005 -1.176 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -10.211 -0.637 -2.666 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -7.533 1.098 -4.097 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -9.198 0.545 -4.307 1.00 0.00 H new ATOM 630 N LYS A 46 -5.562 -3.515 1.634 1.00 0.00 N ATOM 631 CA LYS A 46 -6.693 -4.411 2.005 1.00 0.00 C ATOM 632 C LYS A 46 -8.019 -3.715 1.693 1.00 0.00 C ATOM 633 O LYS A 46 -8.074 -2.516 1.504 1.00 0.00 O ATOM 634 CB LYS A 46 -6.624 -4.727 3.501 1.00 0.00 C ATOM 635 CG LYS A 46 -6.586 -3.422 4.298 1.00 0.00 C ATOM 636 CD LYS A 46 -6.909 -3.710 5.765 1.00 0.00 C ATOM 637 CE LYS A 46 -5.608 -3.901 6.547 1.00 0.00 C ATOM 638 NZ LYS A 46 -5.003 -2.572 6.839 1.00 0.00 N ATOM 0 H LYS A 46 -4.824 -3.435 2.334 1.00 0.00 H new ATOM 0 HA LYS A 46 -6.625 -5.337 1.434 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -7.488 -5.322 3.798 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -5.737 -5.323 3.717 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -5.602 -2.961 4.215 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -7.305 -2.713 3.889 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -7.484 -2.887 6.190 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -7.527 -4.604 5.843 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -5.805 -4.435 7.477 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -4.912 -4.511 5.971 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -3.971 -2.671 6.921 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -5.227 -1.911 6.068 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -5.387 -2.204 7.733 1.00 0.00 H new ATOM 652 N LYS A 47 -9.091 -4.459 1.635 1.00 0.00 N ATOM 653 CA LYS A 47 -10.412 -3.840 1.334 1.00 0.00 C ATOM 654 C LYS A 47 -11.090 -3.423 2.642 1.00 0.00 C ATOM 655 O LYS A 47 -11.980 -4.088 3.131 1.00 0.00 O ATOM 656 CB LYS A 47 -11.296 -4.854 0.604 1.00 0.00 C ATOM 657 CG LYS A 47 -11.176 -4.641 -0.906 1.00 0.00 C ATOM 658 CD LYS A 47 -11.418 -5.968 -1.629 1.00 0.00 C ATOM 659 CE LYS A 47 -12.694 -5.869 -2.466 1.00 0.00 C ATOM 660 NZ LYS A 47 -12.429 -6.387 -3.838 1.00 0.00 N ATOM 0 H LYS A 47 -9.108 -5.468 1.783 1.00 0.00 H new ATOM 0 HA LYS A 47 -10.267 -2.963 0.703 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -10.995 -5.869 0.864 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -12.334 -4.740 0.917 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -11.900 -3.897 -1.238 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -10.187 -4.256 -1.152 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -10.568 -6.206 -2.269 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -11.508 -6.778 -0.905 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -13.494 -6.442 -1.998 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -13.030 -4.833 -2.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -13.296 -6.320 -4.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -11.678 -5.822 -4.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -12.128 -7.381 -3.782 1.00 0.00 H new ATOM 674 N LYS A 48 -10.674 -2.325 3.212 1.00 0.00 N ATOM 675 CA LYS A 48 -11.294 -1.867 4.487 1.00 0.00 C ATOM 676 C LYS A 48 -11.331 -0.338 4.515 1.00 0.00 C ATOM 677 O LYS A 48 -10.500 0.295 5.137 1.00 0.00 O ATOM 678 CB LYS A 48 -10.468 -2.379 5.669 1.00 0.00 C ATOM 679 CG LYS A 48 -10.834 -3.837 5.954 1.00 0.00 C ATOM 680 CD LYS A 48 -12.334 -3.941 6.238 1.00 0.00 C ATOM 681 CE LYS A 48 -12.559 -4.801 7.483 1.00 0.00 C ATOM 682 NZ LYS A 48 -13.872 -4.452 8.095 1.00 0.00 N ATOM 0 H LYS A 48 -9.932 -1.726 2.850 1.00 0.00 H new ATOM 0 HA LYS A 48 -12.309 -2.257 4.558 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -9.404 -2.297 5.446 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -10.657 -1.767 6.551 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -10.570 -4.463 5.101 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -10.265 -4.206 6.808 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -12.756 -2.947 6.388 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -12.847 -4.380 5.382 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -12.539 -5.858 7.217 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -11.756 -4.638 8.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -14.027 -5.036 8.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -13.874 -3.447 8.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -14.633 -4.629 7.409 1.00 0.00 H new HETATM 696 N NH2 A 49 -12.271 0.290 3.862 1.00 0.00 N TER 699 NH2 A 49