USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 185 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 1 ALA N :NH3+ 149:sc= 0.00301 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -7.626 -7.899 2.772 1.00 0.00 N ATOM 2 CA ALA A 1 -7.875 -6.465 3.069 1.00 0.00 C ATOM 3 C ALA A 1 -6.565 -5.717 3.295 1.00 0.00 C ATOM 4 O ALA A 1 -5.665 -6.220 3.973 1.00 0.00 O ATOM 5 CB ALA A 1 -8.776 -6.328 4.286 1.00 0.00 C ATOM 0 H1 ALA A 1 -8.420 -8.470 3.127 1.00 0.00 H new ATOM 0 H2 ALA A 1 -7.537 -8.030 1.744 1.00 0.00 H new ATOM 0 H3 ALA A 1 -6.746 -8.202 3.237 1.00 0.00 H new ATOM 0 HA ALA A 1 -8.374 -6.022 2.207 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -8.950 -5.272 4.493 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -9.728 -6.822 4.091 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -8.296 -6.792 5.148 1.00 0.00 H new ATOM 13 N GLY A 2 -6.475 -4.514 2.718 1.00 0.00 N ATOM 14 CA GLY A 2 -5.280 -3.694 2.853 1.00 0.00 C ATOM 15 C GLY A 2 -4.768 -3.191 1.517 1.00 0.00 C ATOM 16 O GLY A 2 -3.604 -3.409 1.172 1.00 0.00 O ATOM 0 H GLY A 2 -7.215 -4.093 2.157 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -5.498 -2.843 3.499 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -4.498 -4.274 3.343 1.00 0.00 H new ATOM 20 N GLU A 3 -5.647 -2.517 0.768 1.00 0.00 N ATOM 21 CA GLU A 3 -5.301 -1.971 -0.547 1.00 0.00 C ATOM 22 C GLU A 3 -5.207 -0.448 -0.499 1.00 0.00 C ATOM 23 O GLU A 3 -5.874 0.196 0.316 1.00 0.00 O ATOM 24 CB GLU A 3 -6.337 -2.398 -1.598 1.00 0.00 C ATOM 25 CG GLU A 3 -6.266 -3.873 -1.987 1.00 0.00 C ATOM 26 CD GLU A 3 -6.952 -4.785 -0.984 1.00 0.00 C ATOM 27 OE1 GLU A 3 -8.179 -4.985 -1.107 1.00 0.00 O ATOM 28 OE2 GLU A 3 -6.262 -5.298 -0.080 1.00 0.00 O ATOM 0 H GLU A 3 -6.609 -2.336 1.053 1.00 0.00 H new ATOM 0 HA GLU A 3 -4.326 -2.370 -0.828 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -7.335 -2.183 -1.216 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -6.201 -1.791 -2.493 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -6.726 -4.007 -2.966 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -5.221 -4.168 -2.083 1.00 0.00 H new ATOM 35 N CYS A 4 -4.374 0.115 -1.382 1.00 0.00 N ATOM 36 CA CYS A 4 -4.176 1.564 -1.460 1.00 0.00 C ATOM 37 C CYS A 4 -5.092 2.193 -2.510 1.00 0.00 C ATOM 38 O CYS A 4 -5.469 1.538 -3.487 1.00 0.00 O ATOM 39 CB CYS A 4 -2.717 1.881 -1.790 1.00 0.00 C ATOM 40 SG CYS A 4 -1.526 1.293 -0.543 1.00 0.00 S ATOM 0 H CYS A 4 -3.823 -0.417 -2.056 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.428 1.988 -0.488 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.468 1.434 -2.753 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.607 2.960 -1.901 1.00 0.00 H new ATOM 46 N VAL A 5 -5.443 3.466 -2.294 1.00 0.00 N ATOM 47 CA VAL A 5 -6.315 4.205 -3.212 1.00 0.00 C ATOM 48 C VAL A 5 -5.635 5.508 -3.649 1.00 0.00 C ATOM 49 O VAL A 5 -5.417 6.411 -2.836 1.00 0.00 O ATOM 50 CB VAL A 5 -7.710 4.522 -2.581 1.00 0.00 C ATOM 51 CG1 VAL A 5 -8.721 4.938 -3.648 1.00 0.00 C ATOM 52 CG2 VAL A 5 -8.255 3.334 -1.791 1.00 0.00 C ATOM 0 H VAL A 5 -5.134 4.007 -1.487 1.00 0.00 H new ATOM 0 HA VAL A 5 -6.485 3.567 -4.079 1.00 0.00 H new ATOM 0 HB VAL A 5 -7.561 5.355 -1.894 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -9.680 5.151 -3.177 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -8.362 5.830 -4.161 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -8.843 4.129 -4.369 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -9.226 3.593 -1.368 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -8.365 2.476 -2.454 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -7.563 3.084 -0.986 1.00 0.00 H new ATOM 62 N ARG A 6 -5.296 5.585 -4.954 1.00 0.00 N ATOM 63 CA ARG A 6 -4.635 6.764 -5.573 1.00 0.00 C ATOM 64 C ARG A 6 -3.313 7.144 -4.865 1.00 0.00 C ATOM 65 O ARG A 6 -2.870 8.299 -4.916 1.00 0.00 O ATOM 66 CB ARG A 6 -5.604 7.968 -5.618 1.00 0.00 C ATOM 67 CG ARG A 6 -5.371 8.909 -6.793 1.00 0.00 C ATOM 68 CD ARG A 6 -6.353 10.070 -6.781 1.00 0.00 C ATOM 69 NE ARG A 6 -6.139 10.981 -7.911 1.00 0.00 N ATOM 70 CZ ARG A 6 -6.872 12.077 -8.158 1.00 0.00 C ATOM 71 NH1 ARG A 6 -7.881 12.425 -7.362 1.00 0.00 N ATOM 72 NH2 ARG A 6 -6.587 12.830 -9.211 1.00 0.00 N ATOM 0 H ARG A 6 -5.473 4.829 -5.615 1.00 0.00 H new ATOM 0 HA ARG A 6 -4.373 6.485 -6.594 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -6.628 7.596 -5.662 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -5.509 8.532 -4.690 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -4.352 9.293 -6.756 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -5.470 8.357 -7.728 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -7.372 9.684 -6.814 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -6.251 10.621 -5.846 1.00 0.00 H new ATOM 0 HE ARG A 6 -5.378 10.765 -8.555 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -8.108 11.854 -6.548 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -8.427 13.262 -7.567 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -5.815 12.574 -9.827 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -7.140 13.665 -9.406 1.00 0.00 H new ATOM 86 N GLY A 7 -2.681 6.147 -4.232 1.00 0.00 N ATOM 87 CA GLY A 7 -1.421 6.361 -3.523 1.00 0.00 C ATOM 88 C GLY A 7 -1.600 6.870 -2.098 1.00 0.00 C ATOM 89 O GLY A 7 -0.709 7.534 -1.562 1.00 0.00 O ATOM 0 H GLY A 7 -3.024 5.187 -4.199 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.865 5.424 -3.498 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.817 7.076 -4.082 1.00 0.00 H new ATOM 93 N ARG A 8 -2.752 6.556 -1.488 1.00 0.00 N ATOM 94 CA ARG A 8 -3.052 6.980 -0.118 1.00 0.00 C ATOM 95 C ARG A 8 -3.566 5.805 0.712 1.00 0.00 C ATOM 96 O ARG A 8 -4.624 5.239 0.417 1.00 0.00 O ATOM 97 CB ARG A 8 -4.081 8.120 -0.114 1.00 0.00 C ATOM 98 CG ARG A 8 -3.528 9.454 -0.595 1.00 0.00 C ATOM 99 CD ARG A 8 -4.587 10.543 -0.551 1.00 0.00 C ATOM 100 NE ARG A 8 -4.072 11.832 -1.024 1.00 0.00 N ATOM 101 CZ ARG A 8 -4.793 12.961 -1.100 1.00 0.00 C ATOM 102 NH1 ARG A 8 -6.074 12.987 -0.737 1.00 0.00 N ATOM 103 NH2 ARG A 8 -4.222 14.073 -1.545 1.00 0.00 N ATOM 0 H ARG A 8 -3.492 6.008 -1.926 1.00 0.00 H new ATOM 0 HA ARG A 8 -2.128 7.345 0.331 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -4.923 7.838 -0.746 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.469 8.242 0.897 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -2.681 9.743 0.027 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -3.155 9.349 -1.614 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -5.438 10.246 -1.164 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -4.953 10.652 0.470 1.00 0.00 H new ATOM 0 HE ARG A 8 -3.096 11.873 -1.316 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -6.524 12.139 -0.394 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -6.605 13.855 -0.802 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -3.242 14.066 -1.826 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -4.763 14.935 -1.606 1.00 0.00 H new ATOM 117 N CYS A 9 -2.795 5.440 1.747 1.00 0.00 N ATOM 118 CA CYS A 9 -3.151 4.330 2.635 1.00 0.00 C ATOM 119 C CYS A 9 -2.766 4.649 4.094 1.00 0.00 C ATOM 120 O CYS A 9 -1.574 4.670 4.426 1.00 0.00 O ATOM 121 CB CYS A 9 -2.467 3.033 2.171 1.00 0.00 C ATOM 122 SG CYS A 9 -2.891 1.562 3.159 1.00 0.00 S ATOM 0 H CYS A 9 -1.918 5.901 1.988 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.231 4.191 2.591 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.736 2.847 1.131 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.387 3.176 2.200 1.00 0.00 H new ATOM 128 N PRO A 10 -3.764 4.922 4.990 1.00 0.00 N ATOM 129 CA PRO A 10 -3.494 5.226 6.406 1.00 0.00 C ATOM 130 C PRO A 10 -3.319 3.957 7.269 1.00 0.00 C ATOM 131 O PRO A 10 -3.054 2.876 6.735 1.00 0.00 O ATOM 132 CB PRO A 10 -4.740 6.028 6.812 1.00 0.00 C ATOM 133 CG PRO A 10 -5.848 5.468 5.984 1.00 0.00 C ATOM 134 CD PRO A 10 -5.225 4.989 4.693 1.00 0.00 C ATOM 0 HA PRO A 10 -2.557 5.764 6.553 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -4.949 5.920 7.876 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -4.604 7.092 6.621 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -6.342 4.647 6.503 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -6.607 6.226 5.790 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -5.616 4.015 4.400 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -5.433 5.676 3.872 1.00 0.00 H new ATOM 142 N GLY A 11 -3.471 4.106 8.592 1.00 0.00 N ATOM 143 CA GLY A 11 -3.332 2.980 9.508 1.00 0.00 C ATOM 144 C GLY A 11 -1.962 2.911 10.162 1.00 0.00 C ATOM 145 O GLY A 11 -1.843 2.465 11.308 1.00 0.00 O ATOM 0 H GLY A 11 -3.689 4.994 9.044 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -4.095 3.053 10.283 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -3.516 2.053 8.966 1.00 0.00 H new ATOM 149 N GLY A 12 -0.933 3.353 9.430 1.00 0.00 N ATOM 150 CA GLY A 12 0.431 3.334 9.942 1.00 0.00 C ATOM 151 C GLY A 12 1.242 2.169 9.402 1.00 0.00 C ATOM 152 O GLY A 12 1.991 1.531 10.149 1.00 0.00 O ATOM 0 H GLY A 12 -1.024 3.726 8.485 1.00 0.00 H new ATOM 0 HA2 GLY A 12 0.926 4.269 9.680 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.406 3.281 11.030 1.00 0.00 H new ATOM 156 N LEU A 13 1.091 1.898 8.100 1.00 0.00 N ATOM 157 CA LEU A 13 1.803 0.808 7.432 1.00 0.00 C ATOM 158 C LEU A 13 2.446 1.303 6.122 1.00 0.00 C ATOM 159 O LEU A 13 2.484 2.513 5.874 1.00 0.00 O ATOM 160 CB LEU A 13 0.862 -0.406 7.202 1.00 0.00 C ATOM 161 CG LEU A 13 -0.499 -0.128 6.535 1.00 0.00 C ATOM 162 CD1 LEU A 13 -0.998 -1.376 5.827 1.00 0.00 C ATOM 163 CD2 LEU A 13 -1.530 0.331 7.561 1.00 0.00 C ATOM 0 H LEU A 13 0.474 2.427 7.484 1.00 0.00 H new ATOM 0 HA LEU A 13 2.611 0.468 8.080 1.00 0.00 H new ATOM 0 HB2 LEU A 13 1.395 -1.135 6.591 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.675 -0.876 8.168 1.00 0.00 H new ATOM 0 HG LEU A 13 -0.361 0.671 5.806 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -1.960 -1.169 5.359 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.279 -1.673 5.063 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.113 -2.183 6.550 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.481 0.520 7.062 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.664 -0.445 8.315 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.184 1.247 8.040 1.00 0.00 H new ATOM 175 N CYS A 14 2.949 0.374 5.291 1.00 0.00 N ATOM 176 CA CYS A 14 3.606 0.738 4.033 1.00 0.00 C ATOM 177 C CYS A 14 2.742 0.369 2.829 1.00 0.00 C ATOM 178 O CYS A 14 1.894 -0.526 2.915 1.00 0.00 O ATOM 179 CB CYS A 14 4.975 0.061 3.935 1.00 0.00 C ATOM 180 SG CYS A 14 4.917 -1.756 4.027 1.00 0.00 S ATOM 0 H CYS A 14 2.911 -0.629 5.471 1.00 0.00 H new ATOM 0 HA CYS A 14 3.745 1.819 4.026 1.00 0.00 H new ATOM 0 HB2 CYS A 14 5.445 0.351 2.995 1.00 0.00 H new ATOM 0 HB3 CYS A 14 5.611 0.434 4.738 1.00 0.00 H new ATOM 186 N CYS A 15 2.973 1.066 1.711 1.00 0.00 N ATOM 187 CA CYS A 15 2.220 0.835 0.481 1.00 0.00 C ATOM 188 C CYS A 15 3.144 0.566 -0.702 1.00 0.00 C ATOM 189 O CYS A 15 4.110 1.301 -0.926 1.00 0.00 O ATOM 190 CB CYS A 15 1.326 2.044 0.179 1.00 0.00 C ATOM 191 SG CYS A 15 0.272 1.851 -1.296 1.00 0.00 S ATOM 0 H CYS A 15 3.680 1.798 1.637 1.00 0.00 H new ATOM 0 HA CYS A 15 1.601 -0.050 0.631 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.689 2.235 1.043 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.957 2.923 0.047 1.00 0.00 H new ATOM 197 N SER A 16 2.832 -0.501 -1.453 1.00 0.00 N ATOM 198 CA SER A 16 3.603 -0.880 -2.637 1.00 0.00 C ATOM 199 C SER A 16 3.041 -0.188 -3.878 1.00 0.00 C ATOM 200 O SER A 16 1.819 -0.017 -4.000 1.00 0.00 O ATOM 201 CB SER A 16 3.581 -2.400 -2.824 1.00 0.00 C ATOM 202 OG SER A 16 4.510 -2.810 -3.814 1.00 0.00 O ATOM 0 H SER A 16 2.044 -1.118 -1.255 1.00 0.00 H new ATOM 0 HA SER A 16 4.636 -0.561 -2.495 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.815 -2.889 -1.878 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.578 -2.719 -3.108 1.00 0.00 H new ATOM 0 HG SER A 16 4.476 -3.785 -3.911 1.00 0.00 H new ATOM 208 N LYS A 17 3.947 0.177 -4.805 1.00 0.00 N ATOM 209 CA LYS A 17 3.602 0.882 -6.059 1.00 0.00 C ATOM 210 C LYS A 17 2.561 0.145 -6.917 1.00 0.00 C ATOM 211 O LYS A 17 1.926 0.757 -7.780 1.00 0.00 O ATOM 212 CB LYS A 17 4.864 1.125 -6.892 1.00 0.00 C ATOM 213 CG LYS A 17 5.755 2.234 -6.352 1.00 0.00 C ATOM 214 CD LYS A 17 6.968 2.460 -7.244 1.00 0.00 C ATOM 215 CE LYS A 17 7.849 3.588 -6.725 1.00 0.00 C ATOM 216 NZ LYS A 17 8.619 3.188 -5.513 1.00 0.00 N ATOM 0 H LYS A 17 4.945 -0.009 -4.706 1.00 0.00 H new ATOM 0 HA LYS A 17 3.151 1.828 -5.757 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.440 0.201 -6.940 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.572 1.372 -7.913 1.00 0.00 H new ATOM 0 HG2 LYS A 17 5.182 3.158 -6.275 1.00 0.00 H new ATOM 0 HG3 LYS A 17 6.085 1.979 -5.345 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.551 1.541 -7.304 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.637 2.694 -8.256 1.00 0.00 H new ATOM 0 HE2 LYS A 17 8.542 3.896 -7.508 1.00 0.00 H new ATOM 0 HE3 LYS A 17 7.229 4.453 -6.490 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 9.205 3.986 -5.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.959 2.919 -4.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 9.231 2.379 -5.742 1.00 0.00 H new ATOM 230 N PHE A 18 2.394 -1.164 -6.675 1.00 0.00 N ATOM 231 CA PHE A 18 1.421 -1.982 -7.414 1.00 0.00 C ATOM 232 C PHE A 18 -0.013 -1.749 -6.906 1.00 0.00 C ATOM 233 O PHE A 18 -0.976 -2.267 -7.482 1.00 0.00 O ATOM 234 CB PHE A 18 1.784 -3.467 -7.300 1.00 0.00 C ATOM 235 CG PHE A 18 3.008 -3.855 -8.085 1.00 0.00 C ATOM 236 CD1 PHE A 18 2.899 -4.281 -9.400 1.00 0.00 C ATOM 237 CD2 PHE A 18 4.267 -3.793 -7.507 1.00 0.00 C ATOM 238 CE1 PHE A 18 4.020 -4.637 -10.123 1.00 0.00 C ATOM 239 CE2 PHE A 18 5.392 -4.149 -8.226 1.00 0.00 C ATOM 240 CZ PHE A 18 5.269 -4.571 -9.536 1.00 0.00 C ATOM 0 H PHE A 18 2.922 -1.680 -5.971 1.00 0.00 H new ATOM 0 HA PHE A 18 1.459 -1.681 -8.461 1.00 0.00 H new ATOM 0 HB2 PHE A 18 1.944 -3.713 -6.250 1.00 0.00 H new ATOM 0 HB3 PHE A 18 0.940 -4.065 -7.642 1.00 0.00 H new ATOM 0 HD1 PHE A 18 1.925 -4.335 -9.864 1.00 0.00 H new ATOM 0 HD2 PHE A 18 4.369 -3.463 -6.484 1.00 0.00 H new ATOM 0 HE1 PHE A 18 3.921 -4.967 -11.147 1.00 0.00 H new ATOM 0 HE2 PHE A 18 6.367 -4.097 -7.764 1.00 0.00 H new ATOM 0 HZ PHE A 18 6.147 -4.849 -10.100 1.00 0.00 H new ATOM 250 N GLY A 19 -0.132 -0.958 -5.830 1.00 0.00 N ATOM 251 CA GLY A 19 -1.428 -0.648 -5.245 1.00 0.00 C ATOM 252 C GLY A 19 -1.783 -1.568 -4.094 1.00 0.00 C ATOM 253 O GLY A 19 -2.894 -2.104 -4.048 1.00 0.00 O ATOM 0 H GLY A 19 0.659 -0.525 -5.353 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.426 0.384 -4.893 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.197 -0.721 -6.014 1.00 0.00 H new ATOM 257 N PHE A 20 -0.836 -1.750 -3.162 1.00 0.00 N ATOM 258 CA PHE A 20 -1.052 -2.625 -2.001 1.00 0.00 C ATOM 259 C PHE A 20 -0.550 -1.979 -0.709 1.00 0.00 C ATOM 260 O PHE A 20 0.244 -1.038 -0.746 1.00 0.00 O ATOM 261 CB PHE A 20 -0.358 -3.978 -2.217 1.00 0.00 C ATOM 262 CG PHE A 20 -1.020 -4.840 -3.256 1.00 0.00 C ATOM 263 CD1 PHE A 20 -2.012 -5.739 -2.899 1.00 0.00 C ATOM 264 CD2 PHE A 20 -0.648 -4.752 -4.588 1.00 0.00 C ATOM 265 CE1 PHE A 20 -2.622 -6.534 -3.851 1.00 0.00 C ATOM 266 CE2 PHE A 20 -1.253 -5.544 -5.544 1.00 0.00 C ATOM 267 CZ PHE A 20 -2.242 -6.436 -5.176 1.00 0.00 C ATOM 0 H PHE A 20 0.082 -1.306 -3.189 1.00 0.00 H new ATOM 0 HA PHE A 20 -2.126 -2.783 -1.902 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.677 -3.802 -2.510 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -0.334 -4.519 -1.271 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -2.312 -5.820 -1.865 1.00 0.00 H new ATOM 0 HD2 PHE A 20 0.124 -4.056 -4.882 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -3.394 -7.231 -3.560 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.953 -5.466 -6.579 1.00 0.00 H new ATOM 0 HZ PHE A 20 -2.717 -7.055 -5.922 1.00 0.00 H new ATOM 277 N CYS A 21 -1.035 -2.495 0.432 1.00 0.00 N ATOM 278 CA CYS A 21 -0.650 -1.993 1.752 1.00 0.00 C ATOM 279 C CYS A 21 -0.326 -3.150 2.692 1.00 0.00 C ATOM 280 O CYS A 21 -0.944 -4.216 2.600 1.00 0.00 O ATOM 281 CB CYS A 21 -1.774 -1.137 2.342 1.00 0.00 C ATOM 282 SG CYS A 21 -1.207 0.431 3.077 1.00 0.00 S ATOM 0 H CYS A 21 -1.701 -3.267 0.461 1.00 0.00 H new ATOM 0 HA CYS A 21 0.242 -1.377 1.639 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.499 -0.917 1.558 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.295 -1.716 3.105 1.00 0.00 H new ATOM 288 N GLY A 22 0.644 -2.936 3.593 1.00 0.00 N ATOM 289 CA GLY A 22 1.032 -3.978 4.535 1.00 0.00 C ATOM 290 C GLY A 22 2.071 -3.515 5.538 1.00 0.00 C ATOM 291 O GLY A 22 2.499 -2.358 5.510 1.00 0.00 O ATOM 0 H GLY A 22 1.163 -2.063 3.684 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.148 -4.324 5.070 1.00 0.00 H new ATOM 0 HA3 GLY A 22 1.424 -4.832 3.982 1.00 0.00 H new ATOM 295 N SER A 23 2.472 -4.433 6.422 1.00 0.00 N ATOM 296 CA SER A 23 3.466 -4.145 7.454 1.00 0.00 C ATOM 297 C SER A 23 4.567 -5.200 7.459 1.00 0.00 C ATOM 298 O SER A 23 4.287 -6.399 7.350 1.00 0.00 O ATOM 299 CB SER A 23 2.799 -4.073 8.832 1.00 0.00 C ATOM 300 OG SER A 23 2.032 -5.237 9.095 1.00 0.00 O ATOM 0 H SER A 23 2.118 -5.390 6.441 1.00 0.00 H new ATOM 0 HA SER A 23 3.917 -3.179 7.229 1.00 0.00 H new ATOM 0 HB2 SER A 23 3.562 -3.956 9.602 1.00 0.00 H new ATOM 0 HB3 SER A 23 2.158 -3.193 8.882 1.00 0.00 H new ATOM 0 HG SER A 23 1.620 -5.164 9.981 1.00 0.00 H new ATOM 306 N GLY A 24 5.814 -4.740 7.585 1.00 0.00 N ATOM 307 CA GLY A 24 6.960 -5.640 7.604 1.00 0.00 C ATOM 308 C GLY A 24 7.670 -5.718 6.254 1.00 0.00 C ATOM 309 O GLY A 24 7.279 -5.010 5.321 1.00 0.00 O ATOM 0 H GLY A 24 6.051 -3.752 7.675 1.00 0.00 H new ATOM 0 HA2 GLY A 24 7.667 -5.305 8.363 1.00 0.00 H new ATOM 0 HA3 GLY A 24 6.629 -6.637 7.894 1.00 0.00 H new ATOM 313 N PRO A 25 8.725 -6.578 6.104 1.00 0.00 N ATOM 314 CA PRO A 25 9.472 -6.720 4.841 1.00 0.00 C ATOM 315 C PRO A 25 8.714 -7.566 3.805 1.00 0.00 C ATOM 316 O PRO A 25 9.153 -8.655 3.411 1.00 0.00 O ATOM 317 CB PRO A 25 10.792 -7.402 5.271 1.00 0.00 C ATOM 318 CG PRO A 25 10.742 -7.501 6.763 1.00 0.00 C ATOM 319 CD PRO A 25 9.290 -7.465 7.136 1.00 0.00 C ATOM 0 HA PRO A 25 9.629 -5.761 4.347 1.00 0.00 H new ATOM 0 HB2 PRO A 25 10.886 -8.389 4.818 1.00 0.00 H new ATOM 0 HB3 PRO A 25 11.655 -6.819 4.948 1.00 0.00 H new ATOM 0 HG2 PRO A 25 11.210 -8.423 7.108 1.00 0.00 H new ATOM 0 HG3 PRO A 25 11.284 -6.676 7.226 1.00 0.00 H new ATOM 0 HD2 PRO A 25 8.839 -8.457 7.112 1.00 0.00 H new ATOM 0 HD3 PRO A 25 9.137 -7.070 8.140 1.00 0.00 H new ATOM 327 N ALA A 26 7.563 -7.040 3.374 1.00 0.00 N ATOM 328 CA ALA A 26 6.710 -7.707 2.387 1.00 0.00 C ATOM 329 C ALA A 26 6.192 -6.693 1.371 1.00 0.00 C ATOM 330 O ALA A 26 6.230 -6.935 0.162 1.00 0.00 O ATOM 331 CB ALA A 26 5.552 -8.431 3.070 1.00 0.00 C ATOM 0 H ALA A 26 7.198 -6.144 3.698 1.00 0.00 H new ATOM 0 HA ALA A 26 7.306 -8.453 1.861 1.00 0.00 H new ATOM 0 HB1 ALA A 26 4.933 -8.918 2.317 1.00 0.00 H new ATOM 0 HB2 ALA A 26 5.946 -9.180 3.757 1.00 0.00 H new ATOM 0 HB3 ALA A 26 4.950 -7.712 3.625 1.00 0.00 H new ATOM 337 N TYR A 27 5.710 -5.560 1.889 1.00 0.00 N ATOM 338 CA TYR A 27 5.200 -4.466 1.065 1.00 0.00 C ATOM 339 C TYR A 27 6.001 -3.192 1.331 1.00 0.00 C ATOM 340 O TYR A 27 5.815 -2.177 0.652 1.00 0.00 O ATOM 341 CB TYR A 27 3.713 -4.216 1.354 1.00 0.00 C ATOM 342 CG TYR A 27 2.803 -5.353 0.941 1.00 0.00 C ATOM 343 CD1 TYR A 27 2.464 -6.354 1.840 1.00 0.00 C ATOM 344 CD2 TYR A 27 2.288 -5.424 -0.347 1.00 0.00 C ATOM 345 CE1 TYR A 27 1.634 -7.396 1.469 1.00 0.00 C ATOM 346 CE2 TYR A 27 1.457 -6.462 -0.726 1.00 0.00 C ATOM 347 CZ TYR A 27 1.134 -7.445 0.184 1.00 0.00 C ATOM 348 OH TYR A 27 0.309 -8.481 -0.190 1.00 0.00 O ATOM 0 H TYR A 27 5.663 -5.377 2.891 1.00 0.00 H new ATOM 0 HA TYR A 27 5.308 -4.746 0.017 1.00 0.00 H new ATOM 0 HB2 TYR A 27 3.587 -4.034 2.421 1.00 0.00 H new ATOM 0 HB3 TYR A 27 3.401 -3.309 0.837 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.855 -6.319 2.846 1.00 0.00 H new ATOM 0 HD2 TYR A 27 2.541 -4.656 -1.064 1.00 0.00 H new ATOM 0 HE1 TYR A 27 1.379 -8.167 2.181 1.00 0.00 H new ATOM 0 HE2 TYR A 27 1.063 -6.502 -1.731 1.00 0.00 H new ATOM 0 HH TYR A 27 0.043 -8.366 -1.126 1.00 0.00 H new ATOM 358 N CYS A 28 6.902 -3.262 2.327 1.00 0.00 N ATOM 359 CA CYS A 28 7.734 -2.125 2.710 1.00 0.00 C ATOM 360 C CYS A 28 9.073 -2.130 1.967 1.00 0.00 C ATOM 361 O CYS A 28 9.519 -1.087 1.480 1.00 0.00 O ATOM 362 CB CYS A 28 7.972 -2.121 4.226 1.00 0.00 C ATOM 363 SG CYS A 28 6.464 -2.236 5.257 1.00 0.00 S ATOM 0 H CYS A 28 7.067 -4.103 2.880 1.00 0.00 H new ATOM 0 HA CYS A 28 7.199 -1.218 2.430 1.00 0.00 H new ATOM 0 HB2 CYS A 28 8.627 -2.955 4.476 1.00 0.00 H new ATOM 0 HB3 CYS A 28 8.504 -1.207 4.491 1.00 0.00 H new ATOM 369 N GLY A 29 9.703 -3.310 1.886 1.00 0.00 N ATOM 370 CA GLY A 29 10.984 -3.442 1.207 1.00 0.00 C ATOM 371 C GLY A 29 11.113 -4.756 0.461 1.00 0.00 C ATOM 372 O GLY A 29 10.484 -4.944 -0.584 1.00 0.00 O ATOM 0 H GLY A 29 9.343 -4.178 2.282 1.00 0.00 H new ATOM 0 HA2 GLY A 29 11.107 -2.616 0.506 1.00 0.00 H new ATOM 0 HA3 GLY A 29 11.789 -3.362 1.938 1.00 0.00 H new ATOM 376 N GLY A 30 11.935 -5.660 1.005 1.00 0.00 N ATOM 377 CA GLY A 30 12.148 -6.960 0.389 1.00 0.00 C ATOM 378 C GLY A 30 13.479 -7.578 0.773 1.00 0.00 C ATOM 379 O GLY A 30 14.048 -8.322 -0.052 1.00 0.00 O ATOM 380 OXT GLY A 30 13.952 -7.319 1.899 1.00 0.00 O ATOM 0 H GLY A 30 12.459 -5.510 1.867 1.00 0.00 H new ATOM 0 HA2 GLY A 30 11.342 -7.633 0.681 1.00 0.00 H new ATOM 0 HA3 GLY A 30 12.099 -6.856 -0.695 1.00 0.00 H new TER 384 GLY A 30