USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 343 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 Single : A 5 THR OG1 : rot 158:sc= -1.07 USER MOD Single : A 6 ASN : amide:sc= -1.94 K(o=-1.9,f=-11!) USER MOD Single : A 11 THR OG1 : rot -121:sc= 0.0155 USER MOD Single : A 12 LYS NZ :NH3+ 153:sc= 0.939 (180deg=0.528) USER MOD Single : A 15 LYS NZ :NH3+ -148:sc= 0.45 (180deg=0.212) USER MOD Single : A 16 TYR OH : rot -110:sc= 0.299 USER MOD Single : A 18 SER OG : rot 93:sc= 1.26 USER MOD Single : A 22 THR OG1 : rot 100:sc= 0.436 USER MOD Single : A 29 SER OG : rot 44:sc= -1.16 USER MOD Single : A 33 ASN : amide:sc= -1.83 K(o=-1.8,f=-7!) USER MOD Single : A 35 LYS NZ :NH3+ -112:sc= -1.95 (180deg=-4.45!) USER MOD Single : A 40 ASN : amide:sc= -0.185 K(o=-0.18,f=-1.2) USER MOD Single : A 47 TYR OH : rot -37:sc= 0.372 USER MOD ----------------------------------------------------------------- ATOM 15 N ARG A 2 9.723 3.665 -14.329 1.00 0.00 N ATOM 16 CA ARG A 2 10.011 2.783 -13.154 1.00 0.00 C ATOM 17 C ARG A 2 8.737 2.602 -12.316 1.00 0.00 C ATOM 18 O ARG A 2 7.886 3.471 -12.294 1.00 0.00 O ATOM 19 CB ARG A 2 11.124 3.439 -12.302 1.00 0.00 C ATOM 20 CG ARG A 2 11.868 2.365 -11.469 1.00 0.00 C ATOM 21 CD ARG A 2 13.002 1.745 -12.309 1.00 0.00 C ATOM 22 NE ARG A 2 14.130 2.722 -12.358 1.00 0.00 N ATOM 23 CZ ARG A 2 14.950 2.724 -13.374 1.00 0.00 C ATOM 24 NH1 ARG A 2 15.866 1.798 -13.453 1.00 0.00 N ATOM 25 NH2 ARG A 2 14.831 3.652 -14.282 1.00 0.00 N ATOM 0 HA ARG A 2 10.343 1.802 -13.495 1.00 0.00 H new ATOM 0 HB2 ARG A 2 11.829 3.959 -12.951 1.00 0.00 H new ATOM 0 HB3 ARG A 2 10.690 4.187 -11.639 1.00 0.00 H new ATOM 0 HG2 ARG A 2 12.277 2.813 -10.563 1.00 0.00 H new ATOM 0 HG3 ARG A 2 11.171 1.589 -11.154 1.00 0.00 H new ATOM 0 HD2 ARG A 2 13.332 0.804 -11.868 1.00 0.00 H new ATOM 0 HD3 ARG A 2 12.650 1.519 -13.316 1.00 0.00 H new ATOM 0 HE ARG A 2 14.260 3.389 -11.597 1.00 0.00 H new ATOM 0 HH11 ARG A 2 15.934 1.085 -12.727 1.00 0.00 H new ATOM 0 HH12 ARG A 2 16.513 1.787 -14.241 1.00 0.00 H new ATOM 0 HH21 ARG A 2 14.105 4.363 -14.193 1.00 0.00 H new ATOM 0 HH22 ARG A 2 15.464 3.667 -15.082 1.00 0.00 H new ATOM 39 N ILE A 3 8.655 1.473 -11.655 1.00 0.00 N ATOM 40 CA ILE A 3 7.478 1.150 -10.793 1.00 0.00 C ATOM 41 C ILE A 3 7.472 2.064 -9.550 1.00 0.00 C ATOM 42 O ILE A 3 7.998 1.730 -8.504 1.00 0.00 O ATOM 43 CB ILE A 3 7.576 -0.372 -10.419 1.00 0.00 C ATOM 44 CG1 ILE A 3 6.417 -0.788 -9.478 1.00 0.00 C ATOM 45 CG2 ILE A 3 8.939 -0.727 -9.761 1.00 0.00 C ATOM 46 CD1 ILE A 3 5.097 -0.777 -10.264 1.00 0.00 C ATOM 0 H ILE A 3 9.371 0.747 -11.678 1.00 0.00 H new ATOM 0 HA ILE A 3 6.537 1.329 -11.312 1.00 0.00 H new ATOM 0 HB ILE A 3 7.498 -0.929 -11.353 1.00 0.00 H new ATOM 0 HG12 ILE A 3 6.603 -1.782 -9.070 1.00 0.00 H new ATOM 0 HG13 ILE A 3 6.356 -0.103 -8.632 1.00 0.00 H new ATOM 0 HG21 ILE A 3 8.961 -1.790 -9.520 1.00 0.00 H new ATOM 0 HG22 ILE A 3 9.748 -0.495 -10.453 1.00 0.00 H new ATOM 0 HG23 ILE A 3 9.065 -0.145 -8.848 1.00 0.00 H new ATOM 0 HD11 ILE A 3 4.279 -1.069 -9.606 1.00 0.00 H new ATOM 0 HD12 ILE A 3 4.912 0.225 -10.650 1.00 0.00 H new ATOM 0 HD13 ILE A 3 5.162 -1.479 -11.095 1.00 0.00 H new ATOM 58 N CYS A 4 6.861 3.210 -9.726 1.00 0.00 N ATOM 59 CA CYS A 4 6.766 4.214 -8.624 1.00 0.00 C ATOM 60 C CYS A 4 5.438 4.131 -7.867 1.00 0.00 C ATOM 61 O CYS A 4 4.864 5.121 -7.454 1.00 0.00 O ATOM 62 CB CYS A 4 6.984 5.608 -9.260 1.00 0.00 C ATOM 63 SG CYS A 4 8.711 6.137 -9.285 1.00 0.00 S ATOM 0 H CYS A 4 6.418 3.495 -10.600 1.00 0.00 H new ATOM 0 HA CYS A 4 7.529 4.013 -7.872 1.00 0.00 H new ATOM 0 HB2 CYS A 4 6.603 5.594 -10.281 1.00 0.00 H new ATOM 0 HB3 CYS A 4 6.397 6.343 -8.710 1.00 0.00 H new ATOM 68 N THR A 5 5.000 2.912 -7.707 1.00 0.00 N ATOM 69 CA THR A 5 3.717 2.642 -6.984 1.00 0.00 C ATOM 70 C THR A 5 4.052 2.487 -5.503 1.00 0.00 C ATOM 71 O THR A 5 5.212 2.444 -5.141 1.00 0.00 O ATOM 72 CB THR A 5 3.068 1.336 -7.503 1.00 0.00 C ATOM 73 OG1 THR A 5 4.139 0.440 -7.759 1.00 0.00 O ATOM 74 CG2 THR A 5 2.411 1.564 -8.868 1.00 0.00 C ATOM 0 H THR A 5 5.480 2.080 -8.049 1.00 0.00 H new ATOM 0 HA THR A 5 3.015 3.460 -7.147 1.00 0.00 H new ATOM 0 HB THR A 5 2.335 0.980 -6.779 1.00 0.00 H new ATOM 0 HG1 THR A 5 3.805 -0.481 -7.746 1.00 0.00 H new ATOM 0 HG21 THR A 5 1.961 0.634 -9.215 1.00 0.00 H new ATOM 0 HG22 THR A 5 1.640 2.329 -8.777 1.00 0.00 H new ATOM 0 HG23 THR A 5 3.164 1.892 -9.584 1.00 0.00 H new ATOM 82 N ASN A 6 3.027 2.408 -4.694 1.00 0.00 N ATOM 83 CA ASN A 6 3.242 2.258 -3.222 1.00 0.00 C ATOM 84 C ASN A 6 2.017 1.655 -2.524 1.00 0.00 C ATOM 85 O ASN A 6 0.901 1.751 -2.999 1.00 0.00 O ATOM 86 CB ASN A 6 3.557 3.648 -2.615 1.00 0.00 C ATOM 87 CG ASN A 6 2.409 4.647 -2.856 1.00 0.00 C ATOM 88 OD1 ASN A 6 1.513 4.427 -3.648 1.00 0.00 O ATOM 89 ND2 ASN A 6 2.401 5.766 -2.185 1.00 0.00 N ATOM 0 H ASN A 6 2.051 2.441 -4.988 1.00 0.00 H new ATOM 0 HA ASN A 6 4.077 1.575 -3.067 1.00 0.00 H new ATOM 0 HB2 ASN A 6 3.732 3.546 -1.544 1.00 0.00 H new ATOM 0 HB3 ASN A 6 4.476 4.037 -3.053 1.00 0.00 H new ATOM 0 HD21 ASN A 6 1.650 6.441 -2.329 1.00 0.00 H new ATOM 0 HD22 ASN A 6 3.145 5.965 -1.517 1.00 0.00 H new ATOM 96 N CYS A 7 2.292 1.049 -1.398 1.00 0.00 N ATOM 97 CA CYS A 7 1.240 0.398 -0.565 1.00 0.00 C ATOM 98 C CYS A 7 0.170 1.395 -0.094 1.00 0.00 C ATOM 99 O CYS A 7 -0.902 1.006 0.329 1.00 0.00 O ATOM 100 CB CYS A 7 1.939 -0.252 0.633 1.00 0.00 C ATOM 101 SG CYS A 7 0.971 -0.547 2.134 1.00 0.00 S ATOM 0 H CYS A 7 3.233 0.977 -1.011 1.00 0.00 H new ATOM 0 HA CYS A 7 0.715 -0.347 -1.163 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.342 -1.210 0.304 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.789 0.375 0.903 1.00 0.00 H new ATOM 106 N CYS A 8 0.500 2.657 -0.184 1.00 0.00 N ATOM 107 CA CYS A 8 -0.442 3.729 0.240 1.00 0.00 C ATOM 108 C CYS A 8 -1.336 4.186 -0.925 1.00 0.00 C ATOM 109 O CYS A 8 -2.523 3.925 -0.922 1.00 0.00 O ATOM 110 CB CYS A 8 0.402 4.891 0.782 1.00 0.00 C ATOM 111 SG CYS A 8 -0.444 6.269 1.595 1.00 0.00 S ATOM 0 H CYS A 8 1.396 2.992 -0.539 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.115 3.355 1.012 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.118 4.477 1.492 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.976 5.299 -0.050 1.00 0.00 H new ATOM 116 N ALA A 9 -0.729 4.846 -1.882 1.00 0.00 N ATOM 117 CA ALA A 9 -1.463 5.365 -3.081 1.00 0.00 C ATOM 118 C ALA A 9 -1.498 4.375 -4.258 1.00 0.00 C ATOM 119 O ALA A 9 -1.034 4.678 -5.341 1.00 0.00 O ATOM 120 CB ALA A 9 -0.784 6.687 -3.502 1.00 0.00 C ATOM 0 H ALA A 9 0.270 5.052 -1.882 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.507 5.519 -2.808 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -1.293 7.096 -4.375 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -0.840 7.402 -2.681 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.261 6.497 -3.747 1.00 0.00 H new ATOM 126 N GLY A 10 -2.049 3.214 -4.012 1.00 0.00 N ATOM 127 CA GLY A 10 -2.144 2.170 -5.081 1.00 0.00 C ATOM 128 C GLY A 10 -3.582 1.851 -5.513 1.00 0.00 C ATOM 129 O GLY A 10 -4.055 2.399 -6.490 1.00 0.00 O ATOM 0 H GLY A 10 -2.440 2.941 -3.110 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.579 2.503 -5.952 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.671 1.255 -4.725 1.00 0.00 H new ATOM 133 N THR A 11 -4.236 0.981 -4.774 1.00 0.00 N ATOM 134 CA THR A 11 -5.646 0.594 -5.115 1.00 0.00 C ATOM 135 C THR A 11 -6.340 -0.325 -4.092 1.00 0.00 C ATOM 136 O THR A 11 -5.992 -1.477 -3.929 1.00 0.00 O ATOM 137 CB THR A 11 -5.643 -0.090 -6.537 1.00 0.00 C ATOM 138 OG1 THR A 11 -6.830 -0.871 -6.626 1.00 0.00 O ATOM 139 CG2 THR A 11 -4.484 -1.095 -6.708 1.00 0.00 C ATOM 0 H THR A 11 -3.853 0.522 -3.948 1.00 0.00 H new ATOM 0 HA THR A 11 -6.230 1.514 -5.103 1.00 0.00 H new ATOM 0 HB THR A 11 -5.556 0.698 -7.285 1.00 0.00 H new ATOM 0 HG1 THR A 11 -6.593 -1.809 -6.780 1.00 0.00 H new ATOM 0 HG21 THR A 11 -4.529 -1.536 -7.704 1.00 0.00 H new ATOM 0 HG22 THR A 11 -3.533 -0.578 -6.583 1.00 0.00 H new ATOM 0 HG23 THR A 11 -4.571 -1.881 -5.958 1.00 0.00 H new ATOM 147 N LYS A 12 -7.323 0.249 -3.444 1.00 0.00 N ATOM 148 CA LYS A 12 -8.146 -0.450 -2.413 1.00 0.00 C ATOM 149 C LYS A 12 -8.652 -1.781 -2.992 1.00 0.00 C ATOM 150 O LYS A 12 -9.352 -1.786 -3.987 1.00 0.00 O ATOM 151 CB LYS A 12 -9.320 0.494 -2.039 1.00 0.00 C ATOM 152 CG LYS A 12 -10.449 -0.219 -1.251 1.00 0.00 C ATOM 153 CD LYS A 12 -10.029 -0.402 0.229 1.00 0.00 C ATOM 154 CE LYS A 12 -10.105 -1.887 0.598 1.00 0.00 C ATOM 155 NZ LYS A 12 -9.189 -2.172 1.732 1.00 0.00 N ATOM 0 H LYS A 12 -7.599 1.219 -3.597 1.00 0.00 H new ATOM 0 HA LYS A 12 -7.567 -0.678 -1.518 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -8.936 1.322 -1.443 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -9.737 0.924 -2.950 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -11.368 0.365 -1.307 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -10.660 -1.189 -1.700 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -9.016 -0.030 0.380 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -10.683 0.180 0.879 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -11.127 -2.152 0.869 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -9.835 -2.499 -0.262 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -9.544 -2.990 2.267 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.239 -2.383 1.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -9.143 -1.343 2.358 1.00 0.00 H new ATOM 169 N GLY A 13 -8.274 -2.859 -2.352 1.00 0.00 N ATOM 170 CA GLY A 13 -8.701 -4.215 -2.816 1.00 0.00 C ATOM 171 C GLY A 13 -7.548 -5.062 -3.364 1.00 0.00 C ATOM 172 O GLY A 13 -7.595 -6.271 -3.236 1.00 0.00 O ATOM 0 H GLY A 13 -7.683 -2.858 -1.521 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -9.168 -4.744 -1.986 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -9.460 -4.104 -3.590 1.00 0.00 H new ATOM 176 N CYS A 14 -6.550 -4.439 -3.952 1.00 0.00 N ATOM 177 CA CYS A 14 -5.415 -5.250 -4.497 1.00 0.00 C ATOM 178 C CYS A 14 -4.323 -5.445 -3.446 1.00 0.00 C ATOM 179 O CYS A 14 -3.751 -4.497 -2.944 1.00 0.00 O ATOM 180 CB CYS A 14 -4.838 -4.543 -5.723 1.00 0.00 C ATOM 181 SG CYS A 14 -5.873 -4.414 -7.204 1.00 0.00 S ATOM 0 H CYS A 14 -6.473 -3.429 -4.075 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.790 -6.234 -4.777 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.558 -3.533 -5.424 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.919 -5.059 -6.003 1.00 0.00 H new ATOM 186 N LYS A 15 -4.067 -6.692 -3.147 1.00 0.00 N ATOM 187 CA LYS A 15 -3.027 -7.039 -2.137 1.00 0.00 C ATOM 188 C LYS A 15 -1.644 -6.662 -2.681 1.00 0.00 C ATOM 189 O LYS A 15 -1.090 -7.395 -3.475 1.00 0.00 O ATOM 190 CB LYS A 15 -3.092 -8.553 -1.860 1.00 0.00 C ATOM 191 CG LYS A 15 -4.416 -8.912 -1.149 1.00 0.00 C ATOM 192 CD LYS A 15 -4.606 -10.456 -1.160 1.00 0.00 C ATOM 193 CE LYS A 15 -4.389 -11.036 0.250 1.00 0.00 C ATOM 194 NZ LYS A 15 -3.001 -10.762 0.719 1.00 0.00 N ATOM 0 H LYS A 15 -4.540 -7.493 -3.565 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.203 -6.491 -1.211 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -3.013 -9.105 -2.797 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -2.246 -8.853 -1.241 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -4.402 -8.543 -0.123 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -5.254 -8.428 -1.651 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -5.608 -10.703 -1.511 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.903 -10.910 -1.859 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -5.107 -10.599 0.944 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -4.570 -12.111 0.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.683 -11.538 1.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -2.366 -10.688 -0.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -2.985 -9.869 1.252 1.00 0.00 H new ATOM 208 N TYR A 16 -1.135 -5.532 -2.244 1.00 0.00 N ATOM 209 CA TYR A 16 0.215 -5.066 -2.706 1.00 0.00 C ATOM 210 C TYR A 16 1.191 -6.221 -2.566 1.00 0.00 C ATOM 211 O TYR A 16 1.246 -6.847 -1.528 1.00 0.00 O ATOM 212 CB TYR A 16 0.736 -3.931 -1.846 1.00 0.00 C ATOM 213 CG TYR A 16 -0.128 -2.693 -2.026 1.00 0.00 C ATOM 214 CD1 TYR A 16 0.026 -1.890 -3.131 1.00 0.00 C ATOM 215 CD2 TYR A 16 -1.061 -2.357 -1.074 1.00 0.00 C ATOM 216 CE1 TYR A 16 -0.745 -0.762 -3.276 1.00 0.00 C ATOM 217 CE2 TYR A 16 -1.829 -1.229 -1.219 1.00 0.00 C ATOM 218 CZ TYR A 16 -1.683 -0.422 -2.316 1.00 0.00 C ATOM 219 OH TYR A 16 -2.470 0.706 -2.418 1.00 0.00 O ATOM 0 H TYR A 16 -1.599 -4.909 -1.583 1.00 0.00 H new ATOM 0 HA TYR A 16 0.122 -4.722 -3.736 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.739 -4.231 -0.798 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.768 -3.705 -2.116 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.754 -2.146 -3.886 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -1.191 -2.986 -0.205 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -0.618 -0.135 -4.146 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -2.555 -0.975 -0.461 1.00 0.00 H new ATOM 0 HH TYR A 16 -2.194 1.359 -1.742 1.00 0.00 H new ATOM 229 N PHE A 17 1.930 -6.470 -3.608 1.00 0.00 N ATOM 230 CA PHE A 17 2.910 -7.578 -3.580 1.00 0.00 C ATOM 231 C PHE A 17 4.129 -7.255 -4.452 1.00 0.00 C ATOM 232 O PHE A 17 4.074 -6.461 -5.375 1.00 0.00 O ATOM 233 CB PHE A 17 2.085 -8.795 -4.027 1.00 0.00 C ATOM 234 CG PHE A 17 2.871 -9.907 -4.704 1.00 0.00 C ATOM 235 CD1 PHE A 17 3.393 -9.720 -5.965 1.00 0.00 C ATOM 236 CD2 PHE A 17 3.047 -11.116 -4.061 1.00 0.00 C ATOM 237 CE1 PHE A 17 4.080 -10.733 -6.576 1.00 0.00 C ATOM 238 CE2 PHE A 17 3.735 -12.132 -4.673 1.00 0.00 C ATOM 239 CZ PHE A 17 4.251 -11.936 -5.937 1.00 0.00 C ATOM 0 H PHE A 17 1.894 -5.947 -4.483 1.00 0.00 H new ATOM 0 HA PHE A 17 3.359 -7.764 -2.604 1.00 0.00 H new ATOM 0 HB2 PHE A 17 1.580 -9.210 -3.155 1.00 0.00 H new ATOM 0 HB3 PHE A 17 1.309 -8.454 -4.712 1.00 0.00 H new ATOM 0 HD1 PHE A 17 3.260 -8.775 -6.471 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.641 -11.262 -3.071 1.00 0.00 H new ATOM 0 HE1 PHE A 17 4.489 -10.586 -7.565 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.872 -13.078 -4.170 1.00 0.00 H new ATOM 0 HZ PHE A 17 4.792 -12.732 -6.426 1.00 0.00 H new ATOM 249 N SER A 18 5.194 -7.925 -4.090 1.00 0.00 N ATOM 250 CA SER A 18 6.511 -7.785 -4.774 1.00 0.00 C ATOM 251 C SER A 18 6.819 -9.034 -5.625 1.00 0.00 C ATOM 252 O SER A 18 6.747 -10.162 -5.170 1.00 0.00 O ATOM 253 CB SER A 18 7.583 -7.575 -3.693 1.00 0.00 C ATOM 254 OG SER A 18 8.818 -7.680 -4.385 1.00 0.00 O ATOM 0 H SER A 18 5.201 -8.590 -3.316 1.00 0.00 H new ATOM 0 HA SER A 18 6.496 -6.932 -5.453 1.00 0.00 H new ATOM 0 HB2 SER A 18 7.478 -6.601 -3.215 1.00 0.00 H new ATOM 0 HB3 SER A 18 7.505 -8.326 -2.907 1.00 0.00 H new ATOM 0 HG SER A 18 9.111 -6.789 -4.669 1.00 0.00 H new ATOM 260 N ASP A 19 7.175 -8.719 -6.843 1.00 0.00 N ATOM 261 CA ASP A 19 7.535 -9.690 -7.930 1.00 0.00 C ATOM 262 C ASP A 19 8.354 -10.935 -7.556 1.00 0.00 C ATOM 263 O ASP A 19 8.220 -11.947 -8.217 1.00 0.00 O ATOM 264 CB ASP A 19 8.311 -8.925 -9.017 1.00 0.00 C ATOM 265 CG ASP A 19 9.494 -8.185 -8.352 1.00 0.00 C ATOM 266 OD1 ASP A 19 9.274 -7.065 -7.915 1.00 0.00 O ATOM 267 OD2 ASP A 19 10.557 -8.785 -8.316 1.00 0.00 O ATOM 0 H ASP A 19 7.235 -7.749 -7.152 1.00 0.00 H new ATOM 0 HA ASP A 19 6.572 -10.093 -8.245 1.00 0.00 H new ATOM 0 HB2 ASP A 19 8.676 -9.615 -9.777 1.00 0.00 H new ATOM 0 HB3 ASP A 19 7.655 -8.214 -9.520 1.00 0.00 H new ATOM 272 N ASP A 20 9.168 -10.846 -6.534 1.00 0.00 N ATOM 273 CA ASP A 20 9.992 -12.038 -6.138 1.00 0.00 C ATOM 274 C ASP A 20 9.126 -13.262 -5.802 1.00 0.00 C ATOM 275 O ASP A 20 9.558 -14.387 -5.968 1.00 0.00 O ATOM 276 CB ASP A 20 10.852 -11.678 -4.914 1.00 0.00 C ATOM 277 CG ASP A 20 9.936 -11.491 -3.695 1.00 0.00 C ATOM 278 OD1 ASP A 20 9.418 -10.396 -3.601 1.00 0.00 O ATOM 279 OD2 ASP A 20 9.799 -12.437 -2.940 1.00 0.00 O ATOM 0 H ASP A 20 9.300 -10.013 -5.961 1.00 0.00 H new ATOM 0 HA ASP A 20 10.620 -12.300 -6.990 1.00 0.00 H new ATOM 0 HB2 ASP A 20 11.580 -12.466 -4.720 1.00 0.00 H new ATOM 0 HB3 ASP A 20 11.415 -10.764 -5.105 1.00 0.00 H new ATOM 284 N GLY A 21 7.931 -12.988 -5.341 1.00 0.00 N ATOM 285 CA GLY A 21 6.973 -14.067 -4.966 1.00 0.00 C ATOM 286 C GLY A 21 6.564 -13.875 -3.507 1.00 0.00 C ATOM 287 O GLY A 21 6.355 -14.846 -2.804 1.00 0.00 O ATOM 0 H GLY A 21 7.575 -12.042 -5.207 1.00 0.00 H new ATOM 0 HA2 GLY A 21 6.095 -14.034 -5.612 1.00 0.00 H new ATOM 0 HA3 GLY A 21 7.433 -15.045 -5.104 1.00 0.00 H new ATOM 291 N THR A 22 6.459 -12.633 -3.090 1.00 0.00 N ATOM 292 CA THR A 22 6.066 -12.349 -1.674 1.00 0.00 C ATOM 293 C THR A 22 5.158 -11.119 -1.570 1.00 0.00 C ATOM 294 O THR A 22 5.347 -10.129 -2.245 1.00 0.00 O ATOM 295 CB THR A 22 7.342 -12.125 -0.858 1.00 0.00 C ATOM 296 OG1 THR A 22 7.991 -13.389 -0.853 1.00 0.00 O ATOM 297 CG2 THR A 22 7.059 -11.833 0.631 1.00 0.00 C ATOM 0 H THR A 22 6.628 -11.809 -3.667 1.00 0.00 H new ATOM 0 HA THR A 22 5.503 -13.198 -1.288 1.00 0.00 H new ATOM 0 HB THR A 22 7.895 -11.289 -1.288 1.00 0.00 H new ATOM 0 HG1 THR A 22 8.705 -13.393 -1.524 1.00 0.00 H new ATOM 0 HG21 THR A 22 8.001 -11.683 1.158 1.00 0.00 H new ATOM 0 HG22 THR A 22 6.449 -10.934 0.716 1.00 0.00 H new ATOM 0 HG23 THR A 22 6.527 -12.676 1.072 1.00 0.00 H new ATOM 305 N PHE A 23 4.184 -11.238 -0.707 1.00 0.00 N ATOM 306 CA PHE A 23 3.202 -10.142 -0.465 1.00 0.00 C ATOM 307 C PHE A 23 3.907 -8.988 0.275 1.00 0.00 C ATOM 308 O PHE A 23 4.874 -9.201 0.980 1.00 0.00 O ATOM 309 CB PHE A 23 2.069 -10.793 0.333 1.00 0.00 C ATOM 310 CG PHE A 23 1.188 -9.785 1.093 1.00 0.00 C ATOM 311 CD1 PHE A 23 1.548 -9.328 2.350 1.00 0.00 C ATOM 312 CD2 PHE A 23 0.013 -9.327 0.527 1.00 0.00 C ATOM 313 CE1 PHE A 23 0.745 -8.432 3.028 1.00 0.00 C ATOM 314 CE2 PHE A 23 -0.787 -8.433 1.204 1.00 0.00 C ATOM 315 CZ PHE A 23 -0.425 -7.983 2.456 1.00 0.00 C ATOM 0 H PHE A 23 4.025 -12.074 -0.144 1.00 0.00 H new ATOM 0 HA PHE A 23 2.795 -9.697 -1.373 1.00 0.00 H new ATOM 0 HB2 PHE A 23 1.442 -11.369 -0.347 1.00 0.00 H new ATOM 0 HB3 PHE A 23 2.497 -11.498 1.046 1.00 0.00 H new ATOM 0 HD1 PHE A 23 2.464 -9.675 2.804 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -0.280 -9.673 -0.453 1.00 0.00 H new ATOM 0 HE1 PHE A 23 1.035 -8.083 4.008 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -1.703 -8.083 0.752 1.00 0.00 H new ATOM 0 HZ PHE A 23 -1.055 -7.283 2.985 1.00 0.00 H new ATOM 325 N VAL A 24 3.386 -7.804 0.082 1.00 0.00 N ATOM 326 CA VAL A 24 3.944 -6.569 0.714 1.00 0.00 C ATOM 327 C VAL A 24 2.920 -5.966 1.692 1.00 0.00 C ATOM 328 O VAL A 24 3.215 -5.809 2.861 1.00 0.00 O ATOM 329 CB VAL A 24 4.301 -5.591 -0.450 1.00 0.00 C ATOM 330 CG1 VAL A 24 4.812 -4.242 0.087 1.00 0.00 C ATOM 331 CG2 VAL A 24 5.422 -6.217 -1.315 1.00 0.00 C ATOM 0 H VAL A 24 2.570 -7.637 -0.507 1.00 0.00 H new ATOM 0 HA VAL A 24 4.837 -6.781 1.301 1.00 0.00 H new ATOM 0 HB VAL A 24 3.397 -5.423 -1.035 1.00 0.00 H new ATOM 0 HG11 VAL A 24 5.051 -3.585 -0.749 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.040 -3.780 0.703 1.00 0.00 H new ATOM 0 HG13 VAL A 24 5.707 -4.405 0.688 1.00 0.00 H new ATOM 0 HG21 VAL A 24 5.675 -5.538 -2.129 1.00 0.00 H new ATOM 0 HG22 VAL A 24 6.304 -6.389 -0.698 1.00 0.00 H new ATOM 0 HG23 VAL A 24 5.077 -7.165 -1.727 1.00 0.00 H new ATOM 341 N CYS A 25 1.751 -5.647 1.191 1.00 0.00 N ATOM 342 CA CYS A 25 0.673 -5.056 2.050 1.00 0.00 C ATOM 343 C CYS A 25 -0.697 -5.185 1.368 1.00 0.00 C ATOM 344 O CYS A 25 -0.793 -5.738 0.292 1.00 0.00 O ATOM 345 CB CYS A 25 1.010 -3.571 2.337 1.00 0.00 C ATOM 346 SG CYS A 25 -0.066 -2.239 1.756 1.00 0.00 S ATOM 0 H CYS A 25 1.494 -5.772 0.212 1.00 0.00 H new ATOM 0 HA CYS A 25 0.623 -5.601 2.993 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.091 -3.466 3.419 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.001 -3.383 1.923 1.00 0.00 H new ATOM 351 N GLU A 26 -1.719 -4.680 2.009 1.00 0.00 N ATOM 352 CA GLU A 26 -3.119 -4.750 1.455 1.00 0.00 C ATOM 353 C GLU A 26 -3.597 -3.495 0.720 1.00 0.00 C ATOM 354 O GLU A 26 -3.345 -2.397 1.175 1.00 0.00 O ATOM 355 CB GLU A 26 -4.095 -5.010 2.605 1.00 0.00 C ATOM 356 CG GLU A 26 -4.650 -6.456 2.600 1.00 0.00 C ATOM 357 CD GLU A 26 -3.688 -7.444 3.287 1.00 0.00 C ATOM 358 OE1 GLU A 26 -3.253 -7.141 4.387 1.00 0.00 O ATOM 359 OE2 GLU A 26 -3.443 -8.461 2.664 1.00 0.00 O ATOM 0 H GLU A 26 -1.648 -4.211 2.912 1.00 0.00 H new ATOM 0 HA GLU A 26 -3.095 -5.553 0.718 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -3.592 -4.821 3.553 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -4.925 -4.306 2.539 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -5.614 -6.476 3.108 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -4.824 -6.774 1.572 1.00 0.00 H new ATOM 366 N GLY A 27 -4.277 -3.710 -0.386 1.00 0.00 N ATOM 367 CA GLY A 27 -4.823 -2.582 -1.207 1.00 0.00 C ATOM 368 C GLY A 27 -5.674 -1.708 -0.292 1.00 0.00 C ATOM 369 O GLY A 27 -6.694 -2.166 0.183 1.00 0.00 O ATOM 0 H GLY A 27 -4.479 -4.638 -0.759 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -4.012 -2.000 -1.644 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -5.421 -2.966 -2.033 1.00 0.00 H new ATOM 373 N GLU A 28 -5.241 -0.493 -0.061 1.00 0.00 N ATOM 374 CA GLU A 28 -6.020 0.431 0.831 1.00 0.00 C ATOM 375 C GLU A 28 -6.487 1.777 0.239 1.00 0.00 C ATOM 376 O GLU A 28 -7.445 2.334 0.743 1.00 0.00 O ATOM 377 CB GLU A 28 -5.164 0.713 2.098 1.00 0.00 C ATOM 378 CG GLU A 28 -5.938 0.329 3.386 1.00 0.00 C ATOM 379 CD GLU A 28 -7.297 1.059 3.451 1.00 0.00 C ATOM 380 OE1 GLU A 28 -7.272 2.243 3.750 1.00 0.00 O ATOM 381 OE2 GLU A 28 -8.281 0.386 3.191 1.00 0.00 O ATOM 0 H GLU A 28 -4.384 -0.099 -0.449 1.00 0.00 H new ATOM 0 HA GLU A 28 -6.950 -0.101 1.028 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -4.233 0.148 2.046 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -4.894 1.769 2.132 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -6.098 -0.749 3.411 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -5.342 0.583 4.263 1.00 0.00 H new ATOM 388 N SER A 29 -5.840 2.277 -0.786 1.00 0.00 N ATOM 389 CA SER A 29 -6.271 3.592 -1.380 1.00 0.00 C ATOM 390 C SER A 29 -7.655 3.486 -2.038 1.00 0.00 C ATOM 391 O SER A 29 -7.781 3.038 -3.160 1.00 0.00 O ATOM 392 CB SER A 29 -5.222 4.055 -2.431 1.00 0.00 C ATOM 393 OG SER A 29 -4.591 2.873 -2.899 1.00 0.00 O ATOM 0 H SER A 29 -5.037 1.839 -1.238 1.00 0.00 H new ATOM 0 HA SER A 29 -6.339 4.323 -0.575 1.00 0.00 H new ATOM 0 HB2 SER A 29 -5.701 4.592 -3.250 1.00 0.00 H new ATOM 0 HB3 SER A 29 -4.496 4.735 -1.985 1.00 0.00 H new ATOM 0 HG SER A 29 -5.268 2.184 -3.064 1.00 0.00 H new ATOM 399 N ASP A 30 -8.650 3.911 -1.301 1.00 0.00 N ATOM 400 CA ASP A 30 -10.064 3.881 -1.777 1.00 0.00 C ATOM 401 C ASP A 30 -10.470 5.314 -2.200 1.00 0.00 C ATOM 402 O ASP A 30 -10.315 6.231 -1.415 1.00 0.00 O ATOM 403 CB ASP A 30 -10.942 3.361 -0.613 1.00 0.00 C ATOM 404 CG ASP A 30 -12.413 3.733 -0.841 1.00 0.00 C ATOM 405 OD1 ASP A 30 -12.730 4.839 -0.444 1.00 0.00 O ATOM 406 OD2 ASP A 30 -13.128 2.915 -1.391 1.00 0.00 O ATOM 0 H ASP A 30 -8.535 4.289 -0.361 1.00 0.00 H new ATOM 0 HA ASP A 30 -10.191 3.224 -2.637 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -10.843 2.279 -0.531 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -10.595 3.785 0.329 1.00 0.00 H new ATOM 411 N PRO A 31 -10.980 5.476 -3.406 1.00 0.00 N ATOM 412 CA PRO A 31 -11.167 6.820 -4.021 1.00 0.00 C ATOM 413 C PRO A 31 -12.027 7.773 -3.177 1.00 0.00 C ATOM 414 O PRO A 31 -11.927 8.975 -3.322 1.00 0.00 O ATOM 415 CB PRO A 31 -11.795 6.566 -5.400 1.00 0.00 C ATOM 416 CG PRO A 31 -12.091 5.045 -5.497 1.00 0.00 C ATOM 417 CD PRO A 31 -11.433 4.362 -4.285 1.00 0.00 C ATOM 0 HA PRO A 31 -10.206 7.330 -4.095 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -12.711 7.144 -5.518 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -11.117 6.877 -6.195 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -13.166 4.864 -5.501 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -11.696 4.637 -6.427 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -12.140 3.714 -3.767 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -10.594 3.737 -4.593 1.00 0.00 H new ATOM 425 N ARG A 32 -12.839 7.206 -2.321 1.00 0.00 N ATOM 426 CA ARG A 32 -13.723 8.037 -1.451 1.00 0.00 C ATOM 427 C ARG A 32 -12.956 8.524 -0.214 1.00 0.00 C ATOM 428 O ARG A 32 -13.104 9.668 0.172 1.00 0.00 O ATOM 429 CB ARG A 32 -14.949 7.192 -1.024 1.00 0.00 C ATOM 430 CG ARG A 32 -15.780 6.791 -2.274 1.00 0.00 C ATOM 431 CD ARG A 32 -15.358 5.401 -2.803 1.00 0.00 C ATOM 432 NE ARG A 32 -16.001 4.357 -1.952 1.00 0.00 N ATOM 433 CZ ARG A 32 -16.524 3.298 -2.511 1.00 0.00 C ATOM 434 NH1 ARG A 32 -17.751 3.353 -2.947 1.00 0.00 N ATOM 435 NH2 ARG A 32 -15.796 2.223 -2.614 1.00 0.00 N ATOM 0 H ARG A 32 -12.927 6.199 -2.187 1.00 0.00 H new ATOM 0 HA ARG A 32 -14.058 8.912 -2.007 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -14.618 6.298 -0.495 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -15.570 7.761 -0.332 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -16.840 6.780 -2.021 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -15.647 7.537 -3.057 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -15.662 5.283 -3.843 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -14.273 5.298 -2.775 1.00 0.00 H new ATOM 0 HE ARG A 32 -16.032 4.470 -0.939 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -18.289 4.214 -2.850 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -18.173 2.535 -3.386 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -14.839 2.220 -2.262 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -16.183 1.384 -3.047 1.00 0.00 H new ATOM 449 N ASN A 33 -12.162 7.658 0.373 1.00 0.00 N ATOM 450 CA ASN A 33 -11.385 8.071 1.583 1.00 0.00 C ATOM 451 C ASN A 33 -10.244 9.004 1.117 1.00 0.00 C ATOM 452 O ASN A 33 -9.740 8.825 0.024 1.00 0.00 O ATOM 453 CB ASN A 33 -10.797 6.805 2.301 1.00 0.00 C ATOM 454 CG ASN A 33 -9.378 6.429 1.827 1.00 0.00 C ATOM 455 OD1 ASN A 33 -9.166 5.533 1.038 1.00 0.00 O ATOM 456 ND2 ASN A 33 -8.368 7.107 2.298 1.00 0.00 N ATOM 0 H ASN A 33 -12.020 6.694 0.070 1.00 0.00 H new ATOM 0 HA ASN A 33 -12.029 8.591 2.292 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -10.776 6.984 3.376 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -11.464 5.959 2.132 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -7.419 6.880 2.002 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -8.528 7.864 2.963 1.00 0.00 H new ATOM 463 N PRO A 34 -9.864 9.965 1.930 1.00 0.00 N ATOM 464 CA PRO A 34 -8.695 10.833 1.637 1.00 0.00 C ATOM 465 C PRO A 34 -7.377 10.055 1.837 1.00 0.00 C ATOM 466 O PRO A 34 -6.712 10.213 2.844 1.00 0.00 O ATOM 467 CB PRO A 34 -8.843 12.030 2.589 1.00 0.00 C ATOM 468 CG PRO A 34 -9.808 11.568 3.720 1.00 0.00 C ATOM 469 CD PRO A 34 -10.541 10.306 3.212 1.00 0.00 C ATOM 0 HA PRO A 34 -8.663 11.172 0.601 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -7.876 12.324 2.998 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -9.244 12.897 2.065 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -9.254 11.349 4.633 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -10.522 12.356 3.962 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -10.465 9.489 3.929 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -11.603 10.499 3.060 1.00 0.00 H new ATOM 477 N LYS A 35 -7.043 9.230 0.873 1.00 0.00 N ATOM 478 CA LYS A 35 -5.783 8.424 0.954 1.00 0.00 C ATOM 479 C LYS A 35 -4.577 9.340 0.671 1.00 0.00 C ATOM 480 O LYS A 35 -4.046 9.389 -0.423 1.00 0.00 O ATOM 481 CB LYS A 35 -5.872 7.264 -0.082 1.00 0.00 C ATOM 482 CG LYS A 35 -6.167 7.785 -1.522 1.00 0.00 C ATOM 483 CD LYS A 35 -7.437 7.109 -2.088 1.00 0.00 C ATOM 484 CE LYS A 35 -7.414 7.116 -3.634 1.00 0.00 C ATOM 485 NZ LYS A 35 -7.922 5.816 -4.157 1.00 0.00 N ATOM 0 H LYS A 35 -7.593 9.080 0.028 1.00 0.00 H new ATOM 0 HA LYS A 35 -5.656 7.997 1.949 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -4.935 6.707 -0.083 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -6.656 6.569 0.219 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -6.300 8.867 -1.504 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -5.317 7.579 -2.172 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -7.502 6.083 -1.725 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -8.324 7.631 -1.730 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -8.028 7.934 -4.011 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -6.398 7.289 -3.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -7.144 5.297 -4.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -8.303 5.251 -3.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -8.674 5.992 -4.853 1.00 0.00 H new ATOM 499 N ALA A 36 -4.181 10.045 1.701 1.00 0.00 N ATOM 500 CA ALA A 36 -3.028 10.987 1.597 1.00 0.00 C ATOM 501 C ALA A 36 -1.702 10.224 1.680 1.00 0.00 C ATOM 502 O ALA A 36 -1.486 9.447 2.591 1.00 0.00 O ATOM 503 CB ALA A 36 -3.123 12.007 2.740 1.00 0.00 C ATOM 0 H ALA A 36 -4.616 10.006 2.623 1.00 0.00 H new ATOM 0 HA ALA A 36 -3.062 11.501 0.636 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -2.286 12.703 2.677 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -4.060 12.558 2.659 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -3.090 11.486 3.697 1.00 0.00 H new ATOM 509 N CYS A 37 -0.860 10.476 0.709 1.00 0.00 N ATOM 510 CA CYS A 37 0.478 9.813 0.644 1.00 0.00 C ATOM 511 C CYS A 37 1.498 10.772 -0.003 1.00 0.00 C ATOM 512 O CYS A 37 1.119 11.569 -0.842 1.00 0.00 O ATOM 513 CB CYS A 37 0.378 8.540 -0.203 1.00 0.00 C ATOM 514 SG CYS A 37 -1.032 7.435 0.056 1.00 0.00 S ATOM 0 H CYS A 37 -1.048 11.125 -0.055 1.00 0.00 H new ATOM 0 HA CYS A 37 0.803 9.558 1.653 1.00 0.00 H new ATOM 0 HB2 CYS A 37 0.376 8.839 -1.251 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.287 7.961 -0.039 1.00 0.00 H new ATOM 519 N PRO A 38 2.753 10.684 0.385 1.00 0.00 N ATOM 520 CA PRO A 38 3.856 11.325 -0.378 1.00 0.00 C ATOM 521 C PRO A 38 3.981 10.667 -1.761 1.00 0.00 C ATOM 522 O PRO A 38 3.495 9.570 -1.967 1.00 0.00 O ATOM 523 CB PRO A 38 5.119 11.144 0.474 1.00 0.00 C ATOM 524 CG PRO A 38 4.725 10.255 1.692 1.00 0.00 C ATOM 525 CD PRO A 38 3.215 9.960 1.600 1.00 0.00 C ATOM 0 HA PRO A 38 3.680 12.385 -0.561 1.00 0.00 H new ATOM 0 HB2 PRO A 38 5.912 10.672 -0.107 1.00 0.00 H new ATOM 0 HB3 PRO A 38 5.500 12.109 0.808 1.00 0.00 H new ATOM 0 HG2 PRO A 38 5.295 9.326 1.686 1.00 0.00 H new ATOM 0 HG3 PRO A 38 4.957 10.765 2.627 1.00 0.00 H new ATOM 0 HD2 PRO A 38 3.027 8.890 1.517 1.00 0.00 H new ATOM 0 HD3 PRO A 38 2.690 10.308 2.490 1.00 0.00 H new ATOM 533 N ARG A 39 4.630 11.356 -2.666 1.00 0.00 N ATOM 534 CA ARG A 39 4.814 10.816 -4.049 1.00 0.00 C ATOM 535 C ARG A 39 6.072 9.931 -4.088 1.00 0.00 C ATOM 536 O ARG A 39 7.029 10.194 -4.791 1.00 0.00 O ATOM 537 CB ARG A 39 4.933 12.017 -5.022 1.00 0.00 C ATOM 538 CG ARG A 39 4.790 11.543 -6.494 1.00 0.00 C ATOM 539 CD ARG A 39 3.353 11.048 -6.775 1.00 0.00 C ATOM 540 NE ARG A 39 3.310 9.562 -6.588 1.00 0.00 N ATOM 541 CZ ARG A 39 3.395 8.761 -7.618 1.00 0.00 C ATOM 542 NH1 ARG A 39 2.556 8.912 -8.606 1.00 0.00 N ATOM 543 NH2 ARG A 39 4.312 7.832 -7.632 1.00 0.00 N ATOM 0 H ARG A 39 5.043 12.275 -2.506 1.00 0.00 H new ATOM 0 HA ARG A 39 3.966 10.200 -4.347 1.00 0.00 H new ATOM 0 HB2 ARG A 39 4.163 12.754 -4.795 1.00 0.00 H new ATOM 0 HB3 ARG A 39 5.896 12.510 -4.885 1.00 0.00 H new ATOM 0 HG2 ARG A 39 5.036 12.362 -7.170 1.00 0.00 H new ATOM 0 HG3 ARG A 39 5.501 10.741 -6.693 1.00 0.00 H new ATOM 0 HD2 ARG A 39 2.648 11.534 -6.101 1.00 0.00 H new ATOM 0 HD3 ARG A 39 3.055 11.310 -7.790 1.00 0.00 H new ATOM 0 HE ARG A 39 3.214 9.172 -5.650 1.00 0.00 H new ATOM 0 HH11 ARG A 39 1.849 9.646 -8.567 1.00 0.00 H new ATOM 0 HH12 ARG A 39 2.608 8.296 -9.418 1.00 0.00 H new ATOM 0 HH21 ARG A 39 4.953 7.736 -6.845 1.00 0.00 H new ATOM 0 HH22 ARG A 39 4.387 7.202 -8.430 1.00 0.00 H new ATOM 557 N ASN A 40 6.007 8.889 -3.302 1.00 0.00 N ATOM 558 CA ASN A 40 7.132 7.913 -3.202 1.00 0.00 C ATOM 559 C ASN A 40 7.168 6.978 -4.420 1.00 0.00 C ATOM 560 O ASN A 40 6.378 7.102 -5.338 1.00 0.00 O ATOM 561 CB ASN A 40 6.947 7.101 -1.900 1.00 0.00 C ATOM 562 CG ASN A 40 7.595 7.860 -0.738 1.00 0.00 C ATOM 563 OD1 ASN A 40 6.926 8.383 0.131 1.00 0.00 O ATOM 564 ND2 ASN A 40 8.897 7.944 -0.685 1.00 0.00 N ATOM 0 H ASN A 40 5.204 8.669 -2.713 1.00 0.00 H new ATOM 0 HA ASN A 40 8.081 8.449 -3.182 1.00 0.00 H new ATOM 0 HB2 ASN A 40 5.887 6.945 -1.702 1.00 0.00 H new ATOM 0 HB3 ASN A 40 7.400 6.115 -2.004 1.00 0.00 H new ATOM 0 HD21 ASN A 40 9.345 8.446 0.082 1.00 0.00 H new ATOM 0 HD22 ASN A 40 9.466 7.508 -1.410 1.00 0.00 H new ATOM 571 N CYS A 41 8.114 6.074 -4.355 1.00 0.00 N ATOM 572 CA CYS A 41 8.338 5.057 -5.423 1.00 0.00 C ATOM 573 C CYS A 41 8.835 3.791 -4.713 1.00 0.00 C ATOM 574 O CYS A 41 9.832 3.845 -4.018 1.00 0.00 O ATOM 575 CB CYS A 41 9.400 5.591 -6.402 1.00 0.00 C ATOM 576 SG CYS A 41 8.912 6.977 -7.460 1.00 0.00 S ATOM 0 H CYS A 41 8.764 5.999 -3.573 1.00 0.00 H new ATOM 0 HA CYS A 41 7.433 4.844 -5.992 1.00 0.00 H new ATOM 0 HB2 CYS A 41 10.272 5.896 -5.824 1.00 0.00 H new ATOM 0 HB3 CYS A 41 9.715 4.768 -7.044 1.00 0.00 H new ATOM 581 N ASP A 42 8.133 2.699 -4.897 1.00 0.00 N ATOM 582 CA ASP A 42 8.527 1.408 -4.251 1.00 0.00 C ATOM 583 C ASP A 42 8.992 0.341 -5.278 1.00 0.00 C ATOM 584 O ASP A 42 8.208 -0.505 -5.671 1.00 0.00 O ATOM 585 CB ASP A 42 7.303 0.913 -3.433 1.00 0.00 C ATOM 586 CG ASP A 42 7.774 -0.052 -2.330 1.00 0.00 C ATOM 587 OD1 ASP A 42 8.298 -1.083 -2.713 1.00 0.00 O ATOM 588 OD2 ASP A 42 7.586 0.289 -1.175 1.00 0.00 O ATOM 0 H ASP A 42 7.294 2.647 -5.474 1.00 0.00 H new ATOM 0 HA ASP A 42 9.388 1.572 -3.602 1.00 0.00 H new ATOM 0 HB2 ASP A 42 6.782 1.762 -2.989 1.00 0.00 H new ATOM 0 HB3 ASP A 42 6.593 0.411 -4.090 1.00 0.00 H new ATOM 593 N PRO A 43 10.249 0.401 -5.684 1.00 0.00 N ATOM 594 CA PRO A 43 10.827 -0.574 -6.651 1.00 0.00 C ATOM 595 C PRO A 43 10.587 -2.029 -6.222 1.00 0.00 C ATOM 596 O PRO A 43 10.448 -2.904 -7.054 1.00 0.00 O ATOM 597 CB PRO A 43 12.325 -0.244 -6.746 1.00 0.00 C ATOM 598 CG PRO A 43 12.571 1.022 -5.885 1.00 0.00 C ATOM 599 CD PRO A 43 11.234 1.425 -5.237 1.00 0.00 C ATOM 0 HA PRO A 43 10.344 -0.486 -7.624 1.00 0.00 H new ATOM 0 HB2 PRO A 43 12.926 -1.078 -6.384 1.00 0.00 H new ATOM 0 HB3 PRO A 43 12.615 -0.067 -7.782 1.00 0.00 H new ATOM 0 HG2 PRO A 43 13.320 0.822 -5.119 1.00 0.00 H new ATOM 0 HG3 PRO A 43 12.955 1.834 -6.503 1.00 0.00 H new ATOM 0 HD2 PRO A 43 11.315 1.443 -4.150 1.00 0.00 H new ATOM 0 HD3 PRO A 43 10.931 2.424 -5.551 1.00 0.00 H new ATOM 607 N ARG A 44 10.545 -2.225 -4.928 1.00 0.00 N ATOM 608 CA ARG A 44 10.316 -3.586 -4.352 1.00 0.00 C ATOM 609 C ARG A 44 8.958 -4.102 -4.848 1.00 0.00 C ATOM 610 O ARG A 44 8.848 -5.199 -5.359 1.00 0.00 O ATOM 611 CB ARG A 44 10.323 -3.480 -2.811 1.00 0.00 C ATOM 612 CG ARG A 44 11.248 -4.543 -2.190 1.00 0.00 C ATOM 613 CD ARG A 44 10.995 -4.630 -0.669 1.00 0.00 C ATOM 614 NE ARG A 44 11.203 -3.279 -0.056 1.00 0.00 N ATOM 615 CZ ARG A 44 10.177 -2.538 0.279 1.00 0.00 C ATOM 616 NH1 ARG A 44 9.375 -2.950 1.222 1.00 0.00 N ATOM 617 NH2 ARG A 44 9.987 -1.407 -0.342 1.00 0.00 N ATOM 0 H ARG A 44 10.662 -1.486 -4.234 1.00 0.00 H new ATOM 0 HA ARG A 44 11.099 -4.278 -4.664 1.00 0.00 H new ATOM 0 HB2 ARG A 44 10.654 -2.485 -2.513 1.00 0.00 H new ATOM 0 HB3 ARG A 44 9.310 -3.606 -2.429 1.00 0.00 H new ATOM 0 HG2 ARG A 44 11.067 -5.512 -2.654 1.00 0.00 H new ATOM 0 HG3 ARG A 44 12.290 -4.288 -2.381 1.00 0.00 H new ATOM 0 HD2 ARG A 44 9.980 -4.977 -0.477 1.00 0.00 H new ATOM 0 HD3 ARG A 44 11.671 -5.356 -0.217 1.00 0.00 H new ATOM 0 HE ARG A 44 12.150 -2.934 0.101 1.00 0.00 H new ATOM 0 HH11 ARG A 44 9.551 -3.840 1.689 1.00 0.00 H new ATOM 0 HH12 ARG A 44 8.572 -2.382 1.493 1.00 0.00 H new ATOM 0 HH21 ARG A 44 10.632 -1.113 -1.075 1.00 0.00 H new ATOM 0 HH22 ARG A 44 9.193 -0.816 -0.095 1.00 0.00 H new ATOM 631 N ILE A 45 7.969 -3.261 -4.676 1.00 0.00 N ATOM 632 CA ILE A 45 6.577 -3.592 -5.099 1.00 0.00 C ATOM 633 C ILE A 45 6.574 -3.773 -6.622 1.00 0.00 C ATOM 634 O ILE A 45 7.340 -3.133 -7.317 1.00 0.00 O ATOM 635 CB ILE A 45 5.637 -2.411 -4.622 1.00 0.00 C ATOM 636 CG1 ILE A 45 4.452 -2.968 -3.783 1.00 0.00 C ATOM 637 CG2 ILE A 45 5.080 -1.553 -5.790 1.00 0.00 C ATOM 638 CD1 ILE A 45 3.807 -1.823 -2.963 1.00 0.00 C ATOM 0 H ILE A 45 8.072 -2.340 -4.251 1.00 0.00 H new ATOM 0 HA ILE A 45 6.210 -4.517 -4.655 1.00 0.00 H new ATOM 0 HB ILE A 45 6.261 -1.757 -4.013 1.00 0.00 H new ATOM 0 HG12 ILE A 45 3.709 -3.420 -4.441 1.00 0.00 H new ATOM 0 HG13 ILE A 45 4.805 -3.753 -3.114 1.00 0.00 H new ATOM 0 HG21 ILE A 45 4.444 -0.763 -5.390 1.00 0.00 H new ATOM 0 HG22 ILE A 45 5.908 -1.108 -6.342 1.00 0.00 H new ATOM 0 HG23 ILE A 45 4.496 -2.185 -6.459 1.00 0.00 H new ATOM 0 HD11 ILE A 45 2.977 -2.218 -2.377 1.00 0.00 H new ATOM 0 HD12 ILE A 45 4.551 -1.391 -2.294 1.00 0.00 H new ATOM 0 HD13 ILE A 45 3.438 -1.053 -3.641 1.00 0.00 H new ATOM 650 N ALA A 46 5.712 -4.642 -7.077 1.00 0.00 N ATOM 651 CA ALA A 46 5.589 -4.928 -8.535 1.00 0.00 C ATOM 652 C ALA A 46 4.177 -4.559 -8.970 1.00 0.00 C ATOM 653 O ALA A 46 3.984 -3.956 -10.007 1.00 0.00 O ATOM 654 CB ALA A 46 5.846 -6.411 -8.766 1.00 0.00 C ATOM 0 H ALA A 46 5.075 -5.177 -6.486 1.00 0.00 H new ATOM 0 HA ALA A 46 6.311 -4.351 -9.113 1.00 0.00 H new ATOM 0 HB1 ALA A 46 5.759 -6.634 -9.829 1.00 0.00 H new ATOM 0 HB2 ALA A 46 6.849 -6.664 -8.423 1.00 0.00 H new ATOM 0 HB3 ALA A 46 5.114 -6.998 -8.211 1.00 0.00 H new ATOM 660 N TYR A 47 3.236 -4.941 -8.143 1.00 0.00 N ATOM 661 CA TYR A 47 1.796 -4.651 -8.437 1.00 0.00 C ATOM 662 C TYR A 47 0.943 -5.052 -7.232 1.00 0.00 C ATOM 663 O TYR A 47 1.468 -5.310 -6.169 1.00 0.00 O ATOM 664 CB TYR A 47 1.351 -5.450 -9.708 1.00 0.00 C ATOM 665 CG TYR A 47 1.901 -6.889 -9.695 1.00 0.00 C ATOM 666 CD1 TYR A 47 1.331 -7.864 -8.898 1.00 0.00 C ATOM 667 CD2 TYR A 47 2.978 -7.227 -10.496 1.00 0.00 C ATOM 668 CE1 TYR A 47 1.830 -9.151 -8.902 1.00 0.00 C ATOM 669 CE2 TYR A 47 3.474 -8.512 -10.498 1.00 0.00 C ATOM 670 CZ TYR A 47 2.904 -9.483 -9.703 1.00 0.00 C ATOM 671 OH TYR A 47 3.400 -10.770 -9.711 1.00 0.00 O ATOM 0 H TYR A 47 3.403 -5.444 -7.272 1.00 0.00 H new ATOM 0 HA TYR A 47 1.664 -3.586 -8.627 1.00 0.00 H new ATOM 0 HB2 TYR A 47 0.263 -5.476 -9.759 1.00 0.00 H new ATOM 0 HB3 TYR A 47 1.700 -4.935 -10.603 1.00 0.00 H new ATOM 0 HD1 TYR A 47 0.489 -7.617 -8.268 1.00 0.00 H new ATOM 0 HD2 TYR A 47 3.434 -6.477 -11.125 1.00 0.00 H new ATOM 0 HE1 TYR A 47 1.377 -9.904 -8.274 1.00 0.00 H new ATOM 0 HE2 TYR A 47 4.316 -8.761 -11.127 1.00 0.00 H new ATOM 0 HH TYR A 47 3.357 -11.143 -8.806 1.00 0.00 H new ATOM 681 N GLY A 48 -0.350 -5.090 -7.432 1.00 0.00 N ATOM 682 CA GLY A 48 -1.297 -5.468 -6.342 1.00 0.00 C ATOM 683 C GLY A 48 -2.178 -6.618 -6.836 1.00 0.00 C ATOM 684 O GLY A 48 -2.872 -6.479 -7.825 1.00 0.00 O ATOM 0 H GLY A 48 -0.796 -4.871 -8.322 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -0.747 -5.769 -5.451 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -1.913 -4.613 -6.063 1.00 0.00 H new ATOM 688 N ILE A 49 -2.122 -7.720 -6.131 1.00 0.00 N ATOM 689 CA ILE A 49 -2.934 -8.913 -6.509 1.00 0.00 C ATOM 690 C ILE A 49 -4.381 -8.811 -5.971 1.00 0.00 C ATOM 691 O ILE A 49 -4.644 -9.159 -4.835 1.00 0.00 O ATOM 692 CB ILE A 49 -2.236 -10.198 -5.944 1.00 0.00 C ATOM 693 CG1 ILE A 49 -0.763 -10.312 -6.467 1.00 0.00 C ATOM 694 CG2 ILE A 49 -3.036 -11.449 -6.402 1.00 0.00 C ATOM 695 CD1 ILE A 49 0.012 -11.355 -5.643 1.00 0.00 C ATOM 0 H ILE A 49 -1.542 -7.843 -5.301 1.00 0.00 H new ATOM 0 HA ILE A 49 -2.995 -8.965 -7.596 1.00 0.00 H new ATOM 0 HB ILE A 49 -2.214 -10.134 -4.856 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -0.764 -10.596 -7.519 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -0.269 -9.343 -6.399 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -2.558 -12.349 -6.014 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -4.056 -11.387 -6.023 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -3.056 -11.490 -7.491 1.00 0.00 H new ATOM 0 HD11 ILE A 49 1.034 -11.426 -6.015 1.00 0.00 H new ATOM 0 HD12 ILE A 49 0.027 -11.053 -4.596 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -0.475 -12.326 -5.734 1.00 0.00 H new ATOM 707 N CYS A 50 -5.274 -8.327 -6.800 1.00 0.00 N ATOM 708 CA CYS A 50 -6.713 -8.194 -6.387 1.00 0.00 C ATOM 709 C CYS A 50 -7.401 -9.566 -6.580 1.00 0.00 C ATOM 710 O CYS A 50 -7.055 -10.273 -7.508 1.00 0.00 O ATOM 711 CB CYS A 50 -7.447 -7.139 -7.258 1.00 0.00 C ATOM 712 SG CYS A 50 -7.575 -5.401 -6.751 1.00 0.00 S ATOM 0 H CYS A 50 -5.070 -8.016 -7.750 1.00 0.00 H new ATOM 0 HA CYS A 50 -6.756 -7.873 -5.346 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -6.965 -7.147 -8.236 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -8.465 -7.501 -7.401 1.00 0.00 H new ATOM 717 N PRO A 51 -8.342 -9.912 -5.724 1.00 0.00 N ATOM 718 CA PRO A 51 -9.108 -11.182 -5.855 1.00 0.00 C ATOM 719 C PRO A 51 -10.010 -11.150 -7.105 1.00 0.00 C ATOM 720 O PRO A 51 -11.170 -10.788 -7.039 1.00 0.00 O ATOM 721 CB PRO A 51 -9.903 -11.319 -4.544 1.00 0.00 C ATOM 722 CG PRO A 51 -9.826 -9.942 -3.828 1.00 0.00 C ATOM 723 CD PRO A 51 -8.747 -9.101 -4.541 1.00 0.00 C ATOM 0 HA PRO A 51 -8.461 -12.047 -5.997 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -10.939 -11.592 -4.746 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -9.482 -12.105 -3.917 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -10.791 -9.437 -3.866 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -9.575 -10.072 -2.775 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -9.140 -8.131 -4.844 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -7.898 -8.910 -3.884 1.00 0.00 H new