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+ 139:sc= 0.0236 (180deg=0) USER MOD Single : A 16 SER OG : rot 118:sc= -2.08! USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= -0.0173 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -6.720 -8.468 1.901 1.00 0.00 N ATOM 2 CA ALA A 1 -7.202 -7.201 2.508 1.00 0.00 C ATOM 3 C ALA A 1 -6.079 -6.173 2.594 1.00 0.00 C ATOM 4 O ALA A 1 -4.919 -6.530 2.821 1.00 0.00 O ATOM 5 CB ALA A 1 -7.782 -7.465 3.889 1.00 0.00 C ATOM 0 H1 ALA A 1 -7.127 -9.276 2.414 1.00 0.00 H new ATOM 0 H2 ALA A 1 -7.013 -8.509 0.904 1.00 0.00 H new ATOM 0 H3 ALA A 1 -5.682 -8.508 1.959 1.00 0.00 H new ATOM 0 HA ALA A 1 -7.985 -6.795 1.868 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -8.131 -6.528 4.322 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -8.618 -8.160 3.806 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -7.013 -7.897 4.530 1.00 0.00 H new ATOM 13 N GLY A 2 -6.439 -4.899 2.410 1.00 0.00 N ATOM 14 CA GLY A 2 -5.464 -3.818 2.467 1.00 0.00 C ATOM 15 C GLY A 2 -5.047 -3.341 1.089 1.00 0.00 C ATOM 16 O GLY A 2 -4.126 -3.901 0.488 1.00 0.00 O ATOM 0 H GLY A 2 -7.395 -4.597 2.221 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -5.885 -2.982 3.026 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -4.583 -4.155 3.013 1.00 0.00 H new ATOM 20 N GLU A 3 -5.731 -2.304 0.596 1.00 0.00 N ATOM 21 CA GLU A 3 -5.442 -1.733 -0.722 1.00 0.00 C ATOM 22 C GLU A 3 -5.257 -0.221 -0.631 1.00 0.00 C ATOM 23 O GLU A 3 -5.885 0.439 0.203 1.00 0.00 O ATOM 24 CB GLU A 3 -6.567 -2.060 -1.709 1.00 0.00 C ATOM 25 CG GLU A 3 -6.587 -3.514 -2.161 1.00 0.00 C ATOM 26 CD GLU A 3 -7.713 -3.806 -3.133 1.00 0.00 C ATOM 27 OE1 GLU A 3 -8.816 -4.169 -2.673 1.00 0.00 O ATOM 28 OE2 GLU A 3 -7.492 -3.672 -4.355 1.00 0.00 O ATOM 0 H GLU A 3 -6.492 -1.841 1.093 1.00 0.00 H new ATOM 0 HA GLU A 3 -4.514 -2.177 -1.083 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -7.524 -1.820 -1.246 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -6.467 -1.419 -2.585 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -5.634 -3.758 -2.631 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -6.688 -4.160 -1.289 1.00 0.00 H new ATOM 35 N CYS A 4 -4.390 0.316 -1.498 1.00 0.00 N ATOM 36 CA CYS A 4 -4.107 1.753 -1.536 1.00 0.00 C ATOM 37 C CYS A 4 -5.023 2.471 -2.524 1.00 0.00 C ATOM 38 O CYS A 4 -5.395 1.907 -3.558 1.00 0.00 O ATOM 39 CB CYS A 4 -2.645 1.998 -1.918 1.00 0.00 C ATOM 40 SG CYS A 4 -1.438 1.261 -0.769 1.00 0.00 S ATOM 0 H CYS A 4 -3.870 -0.229 -2.186 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.292 2.154 -0.540 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.470 1.597 -2.917 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.470 3.073 -1.970 1.00 0.00 H new ATOM 46 N VAL A 5 -5.379 3.716 -2.192 1.00 0.00 N ATOM 47 CA VAL A 5 -6.252 4.533 -3.039 1.00 0.00 C ATOM 48 C VAL A 5 -5.474 5.736 -3.586 1.00 0.00 C ATOM 49 O VAL A 5 -5.110 6.647 -2.835 1.00 0.00 O ATOM 50 CB VAL A 5 -7.528 5.023 -2.279 1.00 0.00 C ATOM 51 CG1 VAL A 5 -8.589 5.539 -3.250 1.00 0.00 C ATOM 52 CG2 VAL A 5 -8.120 3.920 -1.406 1.00 0.00 C ATOM 0 H VAL A 5 -5.074 4.182 -1.337 1.00 0.00 H new ATOM 0 HA VAL A 5 -6.587 3.903 -3.863 1.00 0.00 H new ATOM 0 HB VAL A 5 -7.215 5.844 -1.633 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -9.463 5.872 -2.690 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -8.184 6.374 -3.821 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -8.878 4.739 -3.932 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -9.005 4.297 -0.893 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -8.397 3.071 -2.031 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -7.382 3.603 -0.669 1.00 0.00 H new ATOM 62 N ARG A 6 -5.217 5.718 -4.911 1.00 0.00 N ATOM 63 CA ARG A 6 -4.478 6.789 -5.628 1.00 0.00 C ATOM 64 C ARG A 6 -3.079 7.048 -5.020 1.00 0.00 C ATOM 65 O ARG A 6 -2.526 8.150 -5.138 1.00 0.00 O ATOM 66 CB ARG A 6 -5.312 8.090 -5.672 1.00 0.00 C ATOM 67 CG ARG A 6 -5.058 8.947 -6.909 1.00 0.00 C ATOM 68 CD ARG A 6 -5.883 10.227 -6.889 1.00 0.00 C ATOM 69 NE ARG A 6 -5.363 11.211 -5.930 1.00 0.00 N ATOM 70 CZ ARG A 6 -5.802 12.472 -5.816 1.00 0.00 C ATOM 71 NH1 ARG A 6 -6.778 12.936 -6.596 1.00 0.00 N ATOM 72 NH2 ARG A 6 -5.257 13.276 -4.913 1.00 0.00 N ATOM 0 H ARG A 6 -5.517 4.957 -5.521 1.00 0.00 H new ATOM 0 HA ARG A 6 -4.318 6.442 -6.649 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -6.370 7.833 -5.632 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -5.093 8.680 -4.782 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -3.999 9.198 -6.966 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -5.298 8.373 -7.804 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -5.893 10.666 -7.887 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -6.916 9.987 -6.636 1.00 0.00 H new ATOM 0 HE ARG A 6 -4.614 10.913 -5.306 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -7.205 12.328 -7.295 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -7.098 13.899 -6.494 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -4.509 12.933 -4.311 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -5.586 14.237 -4.821 1.00 0.00 H new ATOM 86 N GLY A 7 -2.513 6.008 -4.396 1.00 0.00 N ATOM 87 CA GLY A 7 -1.194 6.110 -3.776 1.00 0.00 C ATOM 88 C GLY A 7 -1.243 6.542 -2.316 1.00 0.00 C ATOM 89 O GLY A 7 -0.248 7.046 -1.787 1.00 0.00 O ATOM 0 H GLY A 7 -2.949 5.090 -4.309 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.693 5.144 -3.845 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.591 6.823 -4.338 1.00 0.00 H new ATOM 93 N ARG A 8 -2.400 6.344 -1.670 1.00 0.00 N ATOM 94 CA ARG A 8 -2.585 6.714 -0.263 1.00 0.00 C ATOM 95 C ARG A 8 -3.274 5.590 0.507 1.00 0.00 C ATOM 96 O ARG A 8 -4.374 5.159 0.143 1.00 0.00 O ATOM 97 CB ARG A 8 -3.402 8.008 -0.143 1.00 0.00 C ATOM 98 CG ARG A 8 -2.635 9.261 -0.549 1.00 0.00 C ATOM 99 CD ARG A 8 -3.490 10.514 -0.422 1.00 0.00 C ATOM 100 NE ARG A 8 -3.692 10.913 0.977 1.00 0.00 N ATOM 101 CZ ARG A 8 -4.428 11.962 1.374 1.00 0.00 C ATOM 102 NH1 ARG A 8 -5.050 12.740 0.491 1.00 0.00 N ATOM 103 NH2 ARG A 8 -4.541 12.230 2.667 1.00 0.00 N ATOM 0 H ARG A 8 -3.224 5.928 -2.103 1.00 0.00 H new ATOM 0 HA ARG A 8 -1.599 6.881 0.170 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -4.294 7.922 -0.764 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -3.740 8.119 0.887 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -1.747 9.362 0.076 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.291 9.159 -1.578 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -3.016 11.331 -0.965 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -4.458 10.339 -0.891 1.00 0.00 H new ATOM 0 HE ARG A 8 -3.240 10.352 1.699 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -4.971 12.543 -0.507 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -5.605 13.533 0.812 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -4.070 11.640 3.353 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -5.099 13.026 2.976 1.00 0.00 H new ATOM 117 N CYS A 9 -2.610 5.117 1.569 1.00 0.00 N ATOM 118 CA CYS A 9 -3.140 4.040 2.409 1.00 0.00 C ATOM 119 C CYS A 9 -2.930 4.357 3.901 1.00 0.00 C ATOM 120 O CYS A 9 -1.783 4.459 4.351 1.00 0.00 O ATOM 121 CB CYS A 9 -2.468 2.707 2.052 1.00 0.00 C ATOM 122 SG CYS A 9 -3.182 1.259 2.896 1.00 0.00 S ATOM 0 H CYS A 9 -1.699 5.467 1.867 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.211 3.957 2.222 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.537 2.556 0.975 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.408 2.770 2.298 1.00 0.00 H new ATOM 128 N PRO A 10 -4.031 4.534 4.697 1.00 0.00 N ATOM 129 CA PRO A 10 -3.924 4.835 6.137 1.00 0.00 C ATOM 130 C PRO A 10 -3.670 3.577 6.995 1.00 0.00 C ATOM 131 O PRO A 10 -3.250 2.541 6.471 1.00 0.00 O ATOM 132 CB PRO A 10 -5.288 5.469 6.445 1.00 0.00 C ATOM 133 CG PRO A 10 -6.240 4.803 5.512 1.00 0.00 C ATOM 134 CD PRO A 10 -5.457 4.484 4.260 1.00 0.00 C ATOM 0 HA PRO A 10 -3.077 5.480 6.371 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -5.574 5.306 7.484 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -5.268 6.547 6.286 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -6.649 3.895 5.956 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -7.084 5.455 5.287 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -5.719 3.502 3.866 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -5.657 5.208 3.470 1.00 0.00 H new ATOM 142 N GLY A 11 -3.929 3.689 8.305 1.00 0.00 N ATOM 143 CA GLY A 11 -3.728 2.574 9.223 1.00 0.00 C ATOM 144 C GLY A 11 -2.367 2.598 9.899 1.00 0.00 C ATOM 145 O GLY A 11 -2.228 2.137 11.036 1.00 0.00 O ATOM 0 H GLY A 11 -4.277 4.540 8.746 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -4.507 2.594 9.986 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -3.840 1.637 8.678 1.00 0.00 H new ATOM 149 N GLY A 12 -1.367 3.140 9.192 1.00 0.00 N ATOM 150 CA GLY A 12 -0.011 3.219 9.723 1.00 0.00 C ATOM 151 C GLY A 12 0.865 2.062 9.271 1.00 0.00 C ATOM 152 O GLY A 12 1.611 1.495 10.074 1.00 0.00 O ATOM 0 H GLY A 12 -1.476 3.527 8.255 1.00 0.00 H new ATOM 0 HA2 GLY A 12 0.444 4.158 9.408 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -0.052 3.234 10.812 1.00 0.00 H new ATOM 156 N LEU A 13 0.768 1.718 7.981 1.00 0.00 N ATOM 157 CA LEU A 13 1.547 0.623 7.398 1.00 0.00 C ATOM 158 C LEU A 13 2.195 1.058 6.069 1.00 0.00 C ATOM 159 O LEU A 13 2.169 2.246 5.728 1.00 0.00 O ATOM 160 CB LEU A 13 0.675 -0.652 7.236 1.00 0.00 C ATOM 161 CG LEU A 13 -0.673 -0.502 6.504 1.00 0.00 C ATOM 162 CD1 LEU A 13 -1.097 -1.840 5.921 1.00 0.00 C ATOM 163 CD2 LEU A 13 -1.757 0.019 7.443 1.00 0.00 C ATOM 0 H LEU A 13 0.152 2.188 7.318 1.00 0.00 H new ATOM 0 HA LEU A 13 2.357 0.372 8.083 1.00 0.00 H new ATOM 0 HB2 LEU A 13 1.265 -1.398 6.705 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.476 -1.052 8.230 1.00 0.00 H new ATOM 0 HG LEU A 13 -0.542 0.222 5.700 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -2.050 -1.726 5.405 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.341 -2.185 5.215 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.204 -2.569 6.724 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.696 0.114 6.898 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.887 -0.678 8.271 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.463 0.994 7.832 1.00 0.00 H new ATOM 175 N CYS A 14 2.772 0.099 5.326 1.00 0.00 N ATOM 176 CA CYS A 14 3.449 0.395 4.059 1.00 0.00 C ATOM 177 C CYS A 14 2.524 0.197 2.861 1.00 0.00 C ATOM 178 O CYS A 14 1.565 -0.578 2.925 1.00 0.00 O ATOM 179 CB CYS A 14 4.694 -0.483 3.912 1.00 0.00 C ATOM 180 SG CYS A 14 5.951 -0.210 5.204 1.00 0.00 S ATOM 0 H CYS A 14 2.781 -0.888 5.584 1.00 0.00 H new ATOM 0 HA CYS A 14 3.744 1.444 4.079 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.392 -1.530 3.929 1.00 0.00 H new ATOM 0 HB3 CYS A 14 5.144 -0.297 2.937 1.00 0.00 H new ATOM 186 N CYS A 15 2.829 0.913 1.771 1.00 0.00 N ATOM 187 CA CYS A 15 2.047 0.841 0.538 1.00 0.00 C ATOM 188 C CYS A 15 2.952 0.587 -0.665 1.00 0.00 C ATOM 189 O CYS A 15 3.925 1.316 -0.884 1.00 0.00 O ATOM 190 CB CYS A 15 1.253 2.140 0.341 1.00 0.00 C ATOM 191 SG CYS A 15 0.295 2.219 -1.211 1.00 0.00 S ATOM 0 H CYS A 15 3.621 1.554 1.723 1.00 0.00 H new ATOM 0 HA CYS A 15 1.349 0.008 0.621 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.569 2.263 1.181 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.946 2.981 0.368 1.00 0.00 H new ATOM 197 N SER A 16 2.621 -0.456 -1.435 1.00 0.00 N ATOM 198 CA SER A 16 3.380 -0.819 -2.632 1.00 0.00 C ATOM 199 C SER A 16 2.787 -0.148 -3.868 1.00 0.00 C ATOM 200 O SER A 16 1.559 -0.006 -3.977 1.00 0.00 O ATOM 201 CB SER A 16 3.405 -2.339 -2.814 1.00 0.00 C ATOM 202 OG SER A 16 2.096 -2.881 -2.800 1.00 0.00 O ATOM 0 H SER A 16 1.826 -1.066 -1.246 1.00 0.00 H new ATOM 0 HA SER A 16 4.404 -0.468 -2.505 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.893 -2.586 -3.757 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.997 -2.793 -2.019 1.00 0.00 H new ATOM 0 HG SER A 16 1.909 -3.306 -3.663 1.00 0.00 H new ATOM 208 N LYS A 17 3.678 0.230 -4.805 1.00 0.00 N ATOM 209 CA LYS A 17 3.311 0.921 -6.063 1.00 0.00 C ATOM 210 C LYS A 17 2.247 0.182 -6.888 1.00 0.00 C ATOM 211 O LYS A 17 1.581 0.795 -7.727 1.00 0.00 O ATOM 212 CB LYS A 17 4.559 1.139 -6.925 1.00 0.00 C ATOM 213 CG LYS A 17 5.484 2.230 -6.405 1.00 0.00 C ATOM 214 CD LYS A 17 6.694 2.410 -7.307 1.00 0.00 C ATOM 215 CE LYS A 17 7.612 3.508 -6.795 1.00 0.00 C ATOM 216 NZ LYS A 17 8.796 3.699 -7.677 1.00 0.00 N ATOM 0 H LYS A 17 4.680 0.065 -4.713 1.00 0.00 H new ATOM 0 HA LYS A 17 2.874 1.874 -5.766 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.115 0.203 -6.986 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.249 1.392 -7.939 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.937 3.170 -6.336 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.814 1.979 -5.397 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.246 1.472 -7.369 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.363 2.652 -8.317 1.00 0.00 H new ATOM 0 HE2 LYS A 17 7.056 4.443 -6.726 1.00 0.00 H new ATOM 0 HE3 LYS A 17 7.946 3.261 -5.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 9.396 4.456 -7.293 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 9.341 2.814 -7.723 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 8.479 3.960 -8.632 1.00 0.00 H new ATOM 230 N PHE A 18 2.094 -1.128 -6.647 1.00 0.00 N ATOM 231 CA PHE A 18 1.099 -1.947 -7.355 1.00 0.00 C ATOM 232 C PHE A 18 -0.320 -1.691 -6.821 1.00 0.00 C ATOM 233 O PHE A 18 -1.303 -2.191 -7.380 1.00 0.00 O ATOM 234 CB PHE A 18 1.447 -3.435 -7.225 1.00 0.00 C ATOM 235 CG PHE A 18 2.665 -3.845 -8.007 1.00 0.00 C ATOM 236 CD1 PHE A 18 2.549 -4.281 -9.318 1.00 0.00 C ATOM 237 CD2 PHE A 18 3.925 -3.794 -7.431 1.00 0.00 C ATOM 238 CE1 PHE A 18 3.666 -4.659 -10.039 1.00 0.00 C ATOM 239 CE2 PHE A 18 5.045 -4.171 -8.147 1.00 0.00 C ATOM 240 CZ PHE A 18 4.916 -4.603 -9.453 1.00 0.00 C ATOM 0 H PHE A 18 2.649 -1.645 -5.965 1.00 0.00 H new ATOM 0 HA PHE A 18 1.121 -1.663 -8.407 1.00 0.00 H new ATOM 0 HB2 PHE A 18 1.606 -3.671 -6.173 1.00 0.00 H new ATOM 0 HB3 PHE A 18 0.596 -4.028 -7.559 1.00 0.00 H new ATOM 0 HD1 PHE A 18 1.574 -4.326 -9.781 1.00 0.00 H new ATOM 0 HD2 PHE A 18 4.032 -3.456 -6.411 1.00 0.00 H new ATOM 0 HE1 PHE A 18 3.562 -4.998 -11.059 1.00 0.00 H new ATOM 0 HE2 PHE A 18 6.021 -4.128 -7.686 1.00 0.00 H new ATOM 0 HZ PHE A 18 5.791 -4.896 -10.015 1.00 0.00 H new ATOM 250 N GLY A 19 -0.406 -0.900 -5.740 1.00 0.00 N ATOM 251 CA GLY A 19 -1.683 -0.567 -5.129 1.00 0.00 C ATOM 252 C GLY A 19 -2.047 -1.502 -3.994 1.00 0.00 C ATOM 253 O GLY A 19 -3.174 -2.004 -3.942 1.00 0.00 O ATOM 0 H GLY A 19 0.401 -0.483 -5.277 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.647 0.456 -4.755 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.465 -0.601 -5.888 1.00 0.00 H new ATOM 257 N PHE A 20 -1.091 -1.737 -3.082 1.00 0.00 N ATOM 258 CA PHE A 20 -1.322 -2.636 -1.940 1.00 0.00 C ATOM 259 C PHE A 20 -0.743 -2.071 -0.641 1.00 0.00 C ATOM 260 O PHE A 20 0.122 -1.193 -0.666 1.00 0.00 O ATOM 261 CB PHE A 20 -0.723 -4.024 -2.219 1.00 0.00 C ATOM 262 CG PHE A 20 -1.455 -4.798 -3.282 1.00 0.00 C ATOM 263 CD1 PHE A 20 -1.096 -4.681 -4.615 1.00 0.00 C ATOM 264 CD2 PHE A 20 -2.500 -5.644 -2.945 1.00 0.00 C ATOM 265 CE1 PHE A 20 -1.766 -5.392 -5.593 1.00 0.00 C ATOM 266 CE2 PHE A 20 -3.174 -6.357 -3.919 1.00 0.00 C ATOM 267 CZ PHE A 20 -2.806 -6.231 -5.244 1.00 0.00 C ATOM 0 H PHE A 20 -0.160 -1.322 -3.112 1.00 0.00 H new ATOM 0 HA PHE A 20 -2.401 -2.726 -1.813 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.318 -3.907 -2.520 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -0.724 -4.603 -1.295 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.283 -4.027 -4.893 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.791 -5.747 -1.910 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -1.477 -5.292 -6.629 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -3.988 -7.012 -3.644 1.00 0.00 H new ATOM 0 HZ PHE A 20 -3.331 -6.788 -6.006 1.00 0.00 H new ATOM 277 N CYS A 21 -1.240 -2.590 0.491 1.00 0.00 N ATOM 278 CA CYS A 21 -0.793 -2.169 1.818 1.00 0.00 C ATOM 279 C CYS A 21 -0.285 -3.367 2.620 1.00 0.00 C ATOM 280 O CYS A 21 -0.730 -4.498 2.397 1.00 0.00 O ATOM 281 CB CYS A 21 -1.938 -1.489 2.572 1.00 0.00 C ATOM 282 SG CYS A 21 -2.861 -0.263 1.591 1.00 0.00 S ATOM 0 H CYS A 21 -1.961 -3.311 0.508 1.00 0.00 H new ATOM 0 HA CYS A 21 0.024 -1.459 1.694 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.632 -2.254 2.921 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.533 -0.998 3.457 1.00 0.00 H new ATOM 288 N GLY A 22 0.643 -3.113 3.553 1.00 0.00 N ATOM 289 CA GLY A 22 1.194 -4.184 4.373 1.00 0.00 C ATOM 290 C GLY A 22 2.277 -3.706 5.320 1.00 0.00 C ATOM 291 O GLY A 22 2.880 -2.652 5.100 1.00 0.00 O ATOM 0 H GLY A 22 1.019 -2.186 3.752 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.391 -4.643 4.950 1.00 0.00 H new ATOM 0 HA3 GLY A 22 1.602 -4.958 3.724 1.00 0.00 H new ATOM 295 N SER A 23 2.521 -4.492 6.372 1.00 0.00 N ATOM 296 CA SER A 23 3.533 -4.167 7.374 1.00 0.00 C ATOM 297 C SER A 23 4.644 -5.212 7.385 1.00 0.00 C ATOM 298 O SER A 23 4.386 -6.404 7.191 1.00 0.00 O ATOM 299 CB SER A 23 2.896 -4.070 8.761 1.00 0.00 C ATOM 300 OG SER A 23 1.898 -3.065 8.795 1.00 0.00 O ATOM 0 H SER A 23 2.025 -5.365 6.550 1.00 0.00 H new ATOM 0 HA SER A 23 3.968 -3.202 7.113 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.458 -5.031 9.031 1.00 0.00 H new ATOM 0 HB3 SER A 23 3.664 -3.850 9.503 1.00 0.00 H new ATOM 0 HG SER A 23 1.505 -3.024 9.692 1.00 0.00 H new ATOM 306 N GLY A 24 5.878 -4.750 7.614 1.00 0.00 N ATOM 307 CA GLY A 24 7.030 -5.641 7.652 1.00 0.00 C ATOM 308 C GLY A 24 7.805 -5.666 6.336 1.00 0.00 C ATOM 309 O GLY A 24 7.472 -4.905 5.421 1.00 0.00 O ATOM 0 H GLY A 24 6.099 -3.767 7.775 1.00 0.00 H new ATOM 0 HA2 GLY A 24 7.698 -5.329 8.455 1.00 0.00 H new ATOM 0 HA3 GLY A 24 6.695 -6.651 7.890 1.00 0.00 H new ATOM 313 N PRO A 25 8.856 -6.533 6.199 1.00 0.00 N ATOM 314 CA PRO A 25 9.664 -6.631 4.969 1.00 0.00 C ATOM 315 C PRO A 25 8.950 -7.419 3.857 1.00 0.00 C ATOM 316 O PRO A 25 9.413 -8.479 3.415 1.00 0.00 O ATOM 317 CB PRO A 25 10.951 -7.354 5.432 1.00 0.00 C ATOM 318 CG PRO A 25 10.827 -7.516 6.915 1.00 0.00 C ATOM 319 CD PRO A 25 9.360 -7.470 7.221 1.00 0.00 C ATOM 0 HA PRO A 25 9.857 -5.653 4.529 1.00 0.00 H new ATOM 0 HB2 PRO A 25 11.052 -8.322 4.942 1.00 0.00 H new ATOM 0 HB3 PRO A 25 11.837 -6.773 5.176 1.00 0.00 H new ATOM 0 HG2 PRO A 25 11.263 -8.460 7.241 1.00 0.00 H new ATOM 0 HG3 PRO A 25 11.359 -6.722 7.439 1.00 0.00 H new ATOM 0 HD2 PRO A 25 8.896 -8.453 7.136 1.00 0.00 H new ATOM 0 HD3 PRO A 25 9.166 -7.112 8.232 1.00 0.00 H new ATOM 327 N ALA A 26 7.812 -6.874 3.413 1.00 0.00 N ATOM 328 CA ALA A 26 7.001 -7.484 2.355 1.00 0.00 C ATOM 329 C ALA A 26 6.462 -6.406 1.420 1.00 0.00 C ATOM 330 O ALA A 26 6.521 -6.545 0.195 1.00 0.00 O ATOM 331 CB ALA A 26 5.857 -8.304 2.950 1.00 0.00 C ATOM 0 H ALA A 26 7.429 -6.001 3.776 1.00 0.00 H new ATOM 0 HA ALA A 26 7.634 -8.160 1.780 1.00 0.00 H new ATOM 0 HB1 ALA A 26 5.270 -8.746 2.145 1.00 0.00 H new ATOM 0 HB2 ALA A 26 6.265 -9.095 3.579 1.00 0.00 H new ATOM 0 HB3 ALA A 26 5.219 -7.656 3.551 1.00 0.00 H new ATOM 337 N TYR A 27 5.937 -5.336 2.023 1.00 0.00 N ATOM 338 CA TYR A 27 5.398 -4.195 1.286 1.00 0.00 C ATOM 339 C TYR A 27 6.185 -2.927 1.629 1.00 0.00 C ATOM 340 O TYR A 27 5.931 -1.854 1.069 1.00 0.00 O ATOM 341 CB TYR A 27 3.910 -4.002 1.612 1.00 0.00 C ATOM 342 CG TYR A 27 3.020 -5.117 1.103 1.00 0.00 C ATOM 343 CD1 TYR A 27 2.790 -6.252 1.870 1.00 0.00 C ATOM 344 CD2 TYR A 27 2.411 -5.032 -0.142 1.00 0.00 C ATOM 345 CE1 TYR A 27 1.979 -7.272 1.410 1.00 0.00 C ATOM 346 CE2 TYR A 27 1.598 -6.047 -0.609 1.00 0.00 C ATOM 347 CZ TYR A 27 1.385 -7.164 0.170 1.00 0.00 C ATOM 348 OH TYR A 27 0.576 -8.177 -0.292 1.00 0.00 O ATOM 0 H TYR A 27 5.875 -5.238 3.036 1.00 0.00 H new ATOM 0 HA TYR A 27 5.496 -4.391 0.218 1.00 0.00 H new ATOM 0 HB2 TYR A 27 3.792 -3.921 2.693 1.00 0.00 H new ATOM 0 HB3 TYR A 27 3.574 -3.058 1.183 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.253 -6.339 2.842 1.00 0.00 H new ATOM 0 HD2 TYR A 27 2.575 -4.158 -0.755 1.00 0.00 H new ATOM 0 HE1 TYR A 27 1.811 -8.149 2.018 1.00 0.00 H new ATOM 0 HE2 TYR A 27 1.132 -5.966 -1.580 1.00 0.00 H new ATOM 0 HH TYR A 27 0.236 -7.944 -1.181 1.00 0.00 H new ATOM 358 N CYS A 28 7.152 -3.071 2.551 1.00 0.00 N ATOM 359 CA CYS A 28 7.989 -1.959 2.992 1.00 0.00 C ATOM 360 C CYS A 28 9.315 -1.918 2.230 1.00 0.00 C ATOM 361 O CYS A 28 9.764 -0.844 1.817 1.00 0.00 O ATOM 362 CB CYS A 28 8.249 -2.059 4.498 1.00 0.00 C ATOM 363 SG CYS A 28 6.738 -2.055 5.515 1.00 0.00 S ATOM 0 H CYS A 28 7.369 -3.958 3.005 1.00 0.00 H new ATOM 0 HA CYS A 28 7.453 -1.034 2.780 1.00 0.00 H new ATOM 0 HB2 CYS A 28 8.807 -2.973 4.700 1.00 0.00 H new ATOM 0 HB3 CYS A 28 8.882 -1.225 4.803 1.00 0.00 H new ATOM 369 N GLY A 29 9.932 -3.094 2.049 1.00 0.00 N ATOM 370 CA GLY A 29 11.200 -3.186 1.340 1.00 0.00 C ATOM 371 C GLY A 29 12.318 -3.713 2.218 1.00 0.00 C ATOM 372 O GLY A 29 12.702 -4.881 2.104 1.00 0.00 O ATOM 0 H GLY A 29 9.570 -3.986 2.385 1.00 0.00 H new ATOM 0 HA2 GLY A 29 11.083 -3.839 0.475 1.00 0.00 H new ATOM 0 HA3 GLY A 29 11.473 -2.201 0.961 1.00 0.00 H new ATOM 376 N GLY A 30 12.836 -2.845 3.093 1.00 0.00 N ATOM 377 CA GLY A 30 13.915 -3.226 3.993 1.00 0.00 C ATOM 378 C GLY A 30 13.995 -2.331 5.214 1.00 0.00 C ATOM 379 O GLY A 30 14.708 -1.307 5.153 1.00 0.00 O ATOM 380 OXT GLY A 30 13.345 -2.653 6.230 1.00 0.00 O ATOM 0 H GLY A 30 12.523 -1.879 3.193 1.00 0.00 H new ATOM 0 HA2 GLY A 30 13.771 -4.258 4.312 1.00 0.00 H new ATOM 0 HA3 GLY A 30 14.863 -3.188 3.456 1.00 0.00 H new TER 384 GLY A 30