USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=5 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+ -104:sc= 0.0106 (180deg=0) USER MOD Single : A 16 SER OG : rot 130:sc= -1.53! USER MOD Single : A 17 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00129) 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 -9.439 -5.423 5.094 1.00 0.00 N ATOM 2 CA ALA A 1 -9.073 -4.789 3.801 1.00 0.00 C ATOM 3 C ALA A 1 -7.633 -4.287 3.825 1.00 0.00 C ATOM 4 O ALA A 1 -7.162 -3.783 4.850 1.00 0.00 O ATOM 5 CB ALA A 1 -10.025 -3.646 3.487 1.00 0.00 C ATOM 0 H1 ALA A 1 -9.443 -6.457 4.985 1.00 0.00 H new ATOM 0 H2 ALA A 1 -8.745 -5.154 5.821 1.00 0.00 H new ATOM 0 H3 ALA A 1 -10.385 -5.102 5.383 1.00 0.00 H new ATOM 0 HA ALA A 1 -9.156 -5.543 3.018 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -9.746 -3.190 2.537 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -11.043 -4.029 3.420 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -9.970 -2.898 4.278 1.00 0.00 H new ATOM 13 N GLY A 2 -6.946 -4.431 2.688 1.00 0.00 N ATOM 14 CA GLY A 2 -5.562 -3.992 2.574 1.00 0.00 C ATOM 15 C GLY A 2 -5.211 -3.539 1.171 1.00 0.00 C ATOM 16 O GLY A 2 -4.370 -4.154 0.508 1.00 0.00 O ATOM 0 H GLY A 2 -7.329 -4.847 1.839 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -5.385 -3.173 3.272 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -4.900 -4.808 2.865 1.00 0.00 H new ATOM 20 N GLU A 3 -5.861 -2.460 0.724 1.00 0.00 N ATOM 21 CA GLU A 3 -5.630 -1.904 -0.613 1.00 0.00 C ATOM 22 C GLU A 3 -5.335 -0.409 -0.538 1.00 0.00 C ATOM 23 O GLU A 3 -5.802 0.279 0.375 1.00 0.00 O ATOM 24 CB GLU A 3 -6.846 -2.150 -1.514 1.00 0.00 C ATOM 25 CG GLU A 3 -7.001 -3.598 -1.957 1.00 0.00 C ATOM 26 CD GLU A 3 -8.202 -3.805 -2.860 1.00 0.00 C ATOM 27 OE1 GLU A 3 -9.300 -4.082 -2.332 1.00 0.00 O ATOM 28 OE2 GLU A 3 -8.045 -3.689 -4.093 1.00 0.00 O ATOM 0 H GLU A 3 -6.555 -1.952 1.272 1.00 0.00 H new ATOM 0 HA GLU A 3 -4.763 -2.408 -1.040 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -7.747 -1.844 -0.983 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -6.766 -1.516 -2.397 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -6.098 -3.913 -2.481 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -7.098 -4.235 -1.078 1.00 0.00 H new ATOM 35 N CYS A 4 -4.556 0.083 -1.509 1.00 0.00 N ATOM 36 CA CYS A 4 -4.186 1.498 -1.575 1.00 0.00 C ATOM 37 C CYS A 4 -5.107 2.268 -2.515 1.00 0.00 C ATOM 38 O CYS A 4 -5.436 1.788 -3.605 1.00 0.00 O ATOM 39 CB CYS A 4 -2.737 1.649 -2.043 1.00 0.00 C ATOM 40 SG CYS A 4 -1.494 1.174 -0.799 1.00 0.00 S ATOM 0 H CYS A 4 -4.169 -0.484 -2.263 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.289 1.913 -0.572 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.591 1.041 -2.936 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.567 2.686 -2.332 1.00 0.00 H new ATOM 46 N VAL A 5 -5.516 3.464 -2.080 1.00 0.00 N ATOM 47 CA VAL A 5 -6.391 4.329 -2.873 1.00 0.00 C ATOM 48 C VAL A 5 -5.550 5.427 -3.539 1.00 0.00 C ATOM 49 O VAL A 5 -5.253 6.460 -2.929 1.00 0.00 O ATOM 50 CB VAL A 5 -7.538 4.964 -2.017 1.00 0.00 C ATOM 51 CG1 VAL A 5 -8.626 5.567 -2.904 1.00 0.00 C ATOM 52 CG2 VAL A 5 -8.157 3.944 -1.065 1.00 0.00 C ATOM 0 H VAL A 5 -5.252 3.856 -1.176 1.00 0.00 H new ATOM 0 HA VAL A 5 -6.871 3.713 -3.634 1.00 0.00 H new ATOM 0 HB VAL A 5 -7.086 5.761 -1.426 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -9.407 5.999 -2.279 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -8.193 6.345 -3.533 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -9.055 4.788 -3.534 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -8.949 4.420 -0.487 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -8.574 3.116 -1.639 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -7.391 3.566 -0.388 1.00 0.00 H new ATOM 62 N ARG A 6 -5.151 5.172 -4.802 1.00 0.00 N ATOM 63 CA ARG A 6 -4.319 6.104 -5.610 1.00 0.00 C ATOM 64 C ARG A 6 -2.959 6.398 -4.945 1.00 0.00 C ATOM 65 O ARG A 6 -2.322 7.426 -5.217 1.00 0.00 O ATOM 66 CB ARG A 6 -5.077 7.415 -5.912 1.00 0.00 C ATOM 67 CG ARG A 6 -6.205 7.255 -6.922 1.00 0.00 C ATOM 68 CD ARG A 6 -6.863 8.588 -7.239 1.00 0.00 C ATOM 69 NE ARG A 6 -7.940 8.449 -8.226 1.00 0.00 N ATOM 70 CZ ARG A 6 -8.571 9.473 -8.818 1.00 0.00 C ATOM 71 NH1 ARG A 6 -8.248 10.735 -8.540 1.00 0.00 N ATOM 72 NH2 ARG A 6 -9.533 9.229 -9.698 1.00 0.00 N ATOM 0 H ARG A 6 -5.394 4.314 -5.297 1.00 0.00 H new ATOM 0 HA ARG A 6 -4.115 5.602 -6.556 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -5.488 7.808 -4.982 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -4.369 8.155 -6.286 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -5.814 6.814 -7.839 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.951 6.564 -6.529 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -7.265 9.021 -6.323 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -6.112 9.282 -7.617 1.00 0.00 H new ATOM 0 HE ARG A 6 -8.230 7.505 -8.480 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -7.509 10.936 -7.866 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -8.740 11.501 -9.001 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -9.789 8.267 -9.921 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -10.017 10.003 -10.152 1.00 0.00 H new ATOM 86 N GLY A 7 -2.516 5.466 -4.092 1.00 0.00 N ATOM 87 CA GLY A 7 -1.247 5.605 -3.385 1.00 0.00 C ATOM 88 C GLY A 7 -1.374 6.377 -2.083 1.00 0.00 C ATOM 89 O GLY A 7 -0.642 7.346 -1.863 1.00 0.00 O ATOM 0 H GLY A 7 -3.023 4.607 -3.878 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.844 4.614 -3.176 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.530 6.111 -4.032 1.00 0.00 H new ATOM 93 N ARG A 8 -2.307 5.945 -1.224 1.00 0.00 N ATOM 94 CA ARG A 8 -2.540 6.600 0.068 1.00 0.00 C ATOM 95 C ARG A 8 -2.693 5.579 1.194 1.00 0.00 C ATOM 96 O ARG A 8 -3.569 4.707 1.144 1.00 0.00 O ATOM 97 CB ARG A 8 -3.785 7.497 0.005 1.00 0.00 C ATOM 98 CG ARG A 8 -3.591 8.765 -0.817 1.00 0.00 C ATOM 99 CD ARG A 8 -4.845 9.630 -0.826 1.00 0.00 C ATOM 100 NE ARG A 8 -5.053 10.325 0.451 1.00 0.00 N ATOM 101 CZ ARG A 8 -6.012 11.234 0.679 1.00 0.00 C ATOM 102 NH1 ARG A 8 -6.873 11.583 -0.275 1.00 0.00 N ATOM 103 NH2 ARG A 8 -6.106 11.799 1.875 1.00 0.00 N ATOM 0 H ARG A 8 -2.913 5.144 -1.402 1.00 0.00 H new ATOM 0 HA ARG A 8 -1.667 7.216 0.282 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -4.612 6.925 -0.417 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.073 7.774 1.019 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -2.757 9.338 -0.411 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -3.326 8.498 -1.840 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -4.771 10.364 -1.629 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -5.712 9.006 -1.043 1.00 0.00 H new ATOM 0 HE ARG A 8 -4.422 10.100 1.220 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -6.810 11.157 -1.200 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -7.595 12.277 -0.081 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -5.452 11.541 2.614 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -6.833 12.491 2.056 1.00 0.00 H new ATOM 117 N CYS A 9 -1.821 5.696 2.205 1.00 0.00 N ATOM 118 CA CYS A 9 -1.833 4.807 3.375 1.00 0.00 C ATOM 119 C CYS A 9 -1.466 5.587 4.647 1.00 0.00 C ATOM 120 O CYS A 9 -0.745 6.586 4.563 1.00 0.00 O ATOM 121 CB CYS A 9 -0.862 3.635 3.182 1.00 0.00 C ATOM 122 SG CYS A 9 -1.514 2.298 2.127 1.00 0.00 S ATOM 0 H CYS A 9 -1.090 6.407 2.235 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.841 4.407 3.483 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.063 4.011 2.744 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.608 3.222 4.158 1.00 0.00 H new ATOM 128 N PRO A 10 -1.951 5.149 5.852 1.00 0.00 N ATOM 129 CA PRO A 10 -1.655 5.838 7.129 1.00 0.00 C ATOM 130 C PRO A 10 -0.181 5.697 7.565 1.00 0.00 C ATOM 131 O PRO A 10 0.687 5.409 6.735 1.00 0.00 O ATOM 132 CB PRO A 10 -2.609 5.153 8.126 1.00 0.00 C ATOM 133 CG PRO A 10 -2.844 3.799 7.562 1.00 0.00 C ATOM 134 CD PRO A 10 -2.831 3.968 6.067 1.00 0.00 C ATOM 0 HA PRO A 10 -1.801 6.916 7.057 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -2.166 5.095 9.120 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -3.542 5.707 8.224 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -2.070 3.102 7.883 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -3.798 3.395 7.901 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -2.440 3.082 5.567 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -3.833 4.139 5.675 1.00 0.00 H new ATOM 142 N GLY A 11 0.081 5.902 8.864 1.00 0.00 N ATOM 143 CA GLY A 11 1.435 5.808 9.393 1.00 0.00 C ATOM 144 C GLY A 11 1.669 4.540 10.196 1.00 0.00 C ATOM 145 O GLY A 11 2.374 4.567 11.210 1.00 0.00 O ATOM 0 H GLY A 11 -0.629 6.133 9.559 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.146 5.846 8.567 1.00 0.00 H new ATOM 0 HA3 GLY A 11 1.634 6.674 10.024 1.00 0.00 H new ATOM 149 N GLY A 12 1.074 3.434 9.738 1.00 0.00 N ATOM 150 CA GLY A 12 1.222 2.153 10.415 1.00 0.00 C ATOM 151 C GLY A 12 1.812 1.079 9.515 1.00 0.00 C ATOM 152 O GLY A 12 2.649 0.287 9.957 1.00 0.00 O ATOM 0 H GLY A 12 0.488 3.405 8.903 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.861 2.280 11.289 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.248 1.823 10.777 1.00 0.00 H new ATOM 156 N LEU A 13 1.369 1.060 8.253 1.00 0.00 N ATOM 157 CA LEU A 13 1.841 0.085 7.272 1.00 0.00 C ATOM 158 C LEU A 13 2.415 0.791 6.028 1.00 0.00 C ATOM 159 O LEU A 13 2.403 2.024 5.950 1.00 0.00 O ATOM 160 CB LEU A 13 0.710 -0.912 6.908 1.00 0.00 C ATOM 161 CG LEU A 13 -0.589 -0.326 6.316 1.00 0.00 C ATOM 162 CD1 LEU A 13 -1.346 -1.402 5.555 1.00 0.00 C ATOM 163 CD2 LEU A 13 -1.484 0.261 7.404 1.00 0.00 C ATOM 0 H LEU A 13 0.678 1.716 7.888 1.00 0.00 H new ATOM 0 HA LEU A 13 2.653 -0.491 7.715 1.00 0.00 H new ATOM 0 HB2 LEU A 13 1.111 -1.631 6.194 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.449 -1.469 7.808 1.00 0.00 H new ATOM 0 HG LEU A 13 -0.311 0.478 5.635 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -2.261 -0.979 5.141 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.723 -1.782 4.745 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.598 -2.218 6.232 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.390 0.665 6.952 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.751 -0.520 8.116 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.951 1.058 7.923 1.00 0.00 H new ATOM 175 N CYS A 14 2.914 0.002 5.064 1.00 0.00 N ATOM 176 CA CYS A 14 3.515 0.545 3.842 1.00 0.00 C ATOM 177 C CYS A 14 2.646 0.265 2.616 1.00 0.00 C ATOM 178 O CYS A 14 1.829 -0.661 2.623 1.00 0.00 O ATOM 179 CB CYS A 14 4.913 -0.044 3.640 1.00 0.00 C ATOM 180 SG CYS A 14 6.057 0.267 5.023 1.00 0.00 S ATOM 0 H CYS A 14 2.912 -1.017 5.110 1.00 0.00 H new ATOM 0 HA CYS A 14 3.590 1.626 3.958 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.824 -1.120 3.491 1.00 0.00 H new ATOM 0 HB3 CYS A 14 5.342 0.370 2.727 1.00 0.00 H new ATOM 186 N CYS A 15 2.838 1.074 1.565 1.00 0.00 N ATOM 187 CA CYS A 15 2.080 0.936 0.320 1.00 0.00 C ATOM 188 C CYS A 15 3.008 0.685 -0.868 1.00 0.00 C ATOM 189 O CYS A 15 3.981 1.417 -1.073 1.00 0.00 O ATOM 190 CB CYS A 15 1.236 2.191 0.073 1.00 0.00 C ATOM 191 SG CYS A 15 0.193 2.116 -1.423 1.00 0.00 S ATOM 0 H CYS A 15 3.517 1.835 1.556 1.00 0.00 H new ATOM 0 HA CYS A 15 1.420 0.075 0.421 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.596 2.360 0.939 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.901 3.051 -0.005 1.00 0.00 H new ATOM 197 N SER A 16 2.688 -0.360 -1.641 1.00 0.00 N ATOM 198 CA SER A 16 3.458 -0.731 -2.826 1.00 0.00 C ATOM 199 C SER A 16 2.843 -0.110 -4.077 1.00 0.00 C ATOM 200 O SER A 16 1.610 -0.019 -4.190 1.00 0.00 O ATOM 201 CB SER A 16 3.521 -2.255 -2.966 1.00 0.00 C ATOM 202 OG SER A 16 2.225 -2.829 -2.944 1.00 0.00 O ATOM 0 H SER A 16 1.889 -0.968 -1.460 1.00 0.00 H new ATOM 0 HA SER A 16 4.473 -0.350 -2.712 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.021 -2.516 -3.899 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.119 -2.672 -2.156 1.00 0.00 H new ATOM 0 HG SER A 16 2.124 -3.438 -3.705 1.00 0.00 H new ATOM 208 N LYS A 17 3.718 0.279 -5.024 1.00 0.00 N ATOM 209 CA LYS A 17 3.321 0.924 -6.295 1.00 0.00 C ATOM 210 C LYS A 17 2.317 0.100 -7.117 1.00 0.00 C ATOM 211 O LYS A 17 1.661 0.640 -8.012 1.00 0.00 O ATOM 212 CB LYS A 17 4.560 1.213 -7.148 1.00 0.00 C ATOM 213 CG LYS A 17 5.400 2.375 -6.639 1.00 0.00 C ATOM 214 CD LYS A 17 6.613 2.617 -7.525 1.00 0.00 C ATOM 215 CE LYS A 17 7.454 3.785 -7.027 1.00 0.00 C ATOM 216 NZ LYS A 17 8.217 3.443 -5.792 1.00 0.00 N ATOM 0 H LYS A 17 4.726 0.155 -4.930 1.00 0.00 H new ATOM 0 HA LYS A 17 2.819 1.851 -6.020 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.180 0.318 -7.185 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.245 1.425 -8.170 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.790 3.277 -6.602 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.728 2.169 -5.620 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.225 1.716 -7.557 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.284 2.815 -8.545 1.00 0.00 H new ATOM 0 HE2 LYS A 17 8.149 4.089 -7.809 1.00 0.00 H new ATOM 0 HE3 LYS A 17 6.806 4.638 -6.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 8.788 4.261 -5.499 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.553 3.194 -5.031 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 8.843 2.635 -5.983 1.00 0.00 H new ATOM 230 N PHE A 18 2.205 -1.202 -6.810 1.00 0.00 N ATOM 231 CA PHE A 18 1.270 -2.097 -7.505 1.00 0.00 C ATOM 232 C PHE A 18 -0.175 -1.875 -7.027 1.00 0.00 C ATOM 233 O PHE A 18 -1.120 -2.434 -7.594 1.00 0.00 O ATOM 234 CB PHE A 18 1.675 -3.561 -7.287 1.00 0.00 C ATOM 235 CG PHE A 18 2.952 -3.950 -7.980 1.00 0.00 C ATOM 236 CD1 PHE A 18 2.931 -4.448 -9.273 1.00 0.00 C ATOM 237 CD2 PHE A 18 4.173 -3.817 -7.337 1.00 0.00 C ATOM 238 CE1 PHE A 18 4.103 -4.806 -9.912 1.00 0.00 C ATOM 239 CE2 PHE A 18 5.348 -4.174 -7.971 1.00 0.00 C ATOM 240 CZ PHE A 18 5.313 -4.670 -9.260 1.00 0.00 C ATOM 0 H PHE A 18 2.754 -1.659 -6.081 1.00 0.00 H new ATOM 0 HA PHE A 18 1.315 -1.867 -8.569 1.00 0.00 H new ATOM 0 HB2 PHE A 18 1.784 -3.742 -6.218 1.00 0.00 H new ATOM 0 HB3 PHE A 18 0.871 -4.207 -7.640 1.00 0.00 H new ATOM 0 HD1 PHE A 18 1.988 -4.558 -9.787 1.00 0.00 H new ATOM 0 HD2 PHE A 18 4.206 -3.430 -6.329 1.00 0.00 H new ATOM 0 HE1 PHE A 18 4.073 -5.192 -10.920 1.00 0.00 H new ATOM 0 HE2 PHE A 18 6.293 -4.065 -7.459 1.00 0.00 H new ATOM 0 HZ PHE A 18 6.230 -4.951 -9.757 1.00 0.00 H new ATOM 250 N GLY A 19 -0.324 -1.046 -5.981 1.00 0.00 N ATOM 251 CA GLY A 19 -1.632 -0.738 -5.424 1.00 0.00 C ATOM 252 C GLY A 19 -1.986 -1.621 -4.244 1.00 0.00 C ATOM 253 O GLY A 19 -3.099 -2.152 -4.181 1.00 0.00 O ATOM 0 H GLY A 19 0.452 -0.581 -5.510 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.653 0.306 -5.111 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.389 -0.853 -6.199 1.00 0.00 H new ATOM 257 N PHE A 20 -1.038 -1.779 -3.307 1.00 0.00 N ATOM 258 CA PHE A 20 -1.261 -2.618 -2.118 1.00 0.00 C ATOM 259 C PHE A 20 -0.676 -1.976 -0.863 1.00 0.00 C ATOM 260 O PHE A 20 0.224 -1.140 -0.950 1.00 0.00 O ATOM 261 CB PHE A 20 -0.649 -4.014 -2.320 1.00 0.00 C ATOM 262 CG PHE A 20 -1.346 -4.835 -3.371 1.00 0.00 C ATOM 263 CD1 PHE A 20 -0.934 -4.786 -4.693 1.00 0.00 C ATOM 264 CD2 PHE A 20 -2.411 -5.657 -3.036 1.00 0.00 C ATOM 265 CE1 PHE A 20 -1.570 -5.540 -5.661 1.00 0.00 C ATOM 266 CE2 PHE A 20 -3.051 -6.413 -3.999 1.00 0.00 C ATOM 267 CZ PHE A 20 -2.630 -6.354 -5.313 1.00 0.00 C ATOM 0 H PHE A 20 -0.118 -1.341 -3.348 1.00 0.00 H new ATOM 0 HA PHE A 20 -2.338 -2.713 -1.983 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.400 -3.905 -2.594 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -0.677 -4.553 -1.373 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.106 -4.151 -4.970 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.744 -5.707 -2.010 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -1.239 -5.493 -6.688 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -3.879 -7.049 -3.725 1.00 0.00 H new ATOM 0 HZ PHE A 20 -3.129 -6.944 -6.068 1.00 0.00 H new ATOM 277 N CYS A 21 -1.206 -2.367 0.304 1.00 0.00 N ATOM 278 CA CYS A 21 -0.737 -1.847 1.589 1.00 0.00 C ATOM 279 C CYS A 21 -0.633 -2.970 2.615 1.00 0.00 C ATOM 280 O CYS A 21 -1.551 -3.786 2.746 1.00 0.00 O ATOM 281 CB CYS A 21 -1.670 -0.741 2.102 1.00 0.00 C ATOM 282 SG CYS A 21 -0.812 0.601 2.994 1.00 0.00 S ATOM 0 H CYS A 21 -1.964 -3.045 0.381 1.00 0.00 H new ATOM 0 HA CYS A 21 0.254 -1.419 1.440 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.210 -0.314 1.257 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.414 -1.185 2.763 1.00 0.00 H new ATOM 288 N GLY A 22 0.493 -3.001 3.338 1.00 0.00 N ATOM 289 CA GLY A 22 0.722 -4.029 4.346 1.00 0.00 C ATOM 290 C GLY A 22 1.861 -3.682 5.287 1.00 0.00 C ATOM 291 O GLY A 22 2.637 -2.759 5.019 1.00 0.00 O ATOM 0 H GLY A 22 1.253 -2.327 3.241 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.190 -4.175 4.924 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.940 -4.975 3.851 1.00 0.00 H new ATOM 295 N SER A 23 1.957 -4.431 6.389 1.00 0.00 N ATOM 296 CA SER A 23 2.996 -4.211 7.393 1.00 0.00 C ATOM 297 C SER A 23 4.069 -5.295 7.319 1.00 0.00 C ATOM 298 O SER A 23 3.780 -6.445 6.972 1.00 0.00 O ATOM 299 CB SER A 23 2.376 -4.179 8.794 1.00 0.00 C ATOM 300 OG SER A 23 3.317 -3.750 9.765 1.00 0.00 O ATOM 0 H SER A 23 1.322 -5.199 6.607 1.00 0.00 H new ATOM 0 HA SER A 23 3.468 -3.250 7.188 1.00 0.00 H new ATOM 0 HB2 SER A 23 1.516 -3.510 8.798 1.00 0.00 H new ATOM 0 HB3 SER A 23 2.009 -5.172 9.054 1.00 0.00 H new ATOM 0 HG SER A 23 2.893 -3.738 10.648 1.00 0.00 H new ATOM 306 N GLY A 24 5.307 -4.911 7.651 1.00 0.00 N ATOM 307 CA GLY A 24 6.428 -5.842 7.629 1.00 0.00 C ATOM 308 C GLY A 24 7.343 -5.639 6.422 1.00 0.00 C ATOM 309 O GLY A 24 7.058 -4.779 5.583 1.00 0.00 O ATOM 0 H GLY A 24 5.552 -3.963 7.937 1.00 0.00 H new ATOM 0 HA2 GLY A 24 7.009 -5.725 8.544 1.00 0.00 H new ATOM 0 HA3 GLY A 24 6.046 -6.863 7.622 1.00 0.00 H new ATOM 313 N PRO A 25 8.466 -6.417 6.296 1.00 0.00 N ATOM 314 CA PRO A 25 9.404 -6.293 5.167 1.00 0.00 C ATOM 315 C PRO A 25 8.896 -7.004 3.899 1.00 0.00 C ATOM 316 O PRO A 25 9.495 -7.976 3.418 1.00 0.00 O ATOM 317 CB PRO A 25 10.702 -6.949 5.695 1.00 0.00 C ATOM 318 CG PRO A 25 10.419 -7.361 7.109 1.00 0.00 C ATOM 319 CD PRO A 25 8.928 -7.461 7.230 1.00 0.00 C ATOM 0 HA PRO A 25 9.541 -5.255 4.863 1.00 0.00 H new ATOM 0 HB2 PRO A 25 10.978 -7.810 5.087 1.00 0.00 H new ATOM 0 HB3 PRO A 25 11.536 -6.249 5.653 1.00 0.00 H new ATOM 0 HG2 PRO A 25 10.892 -8.316 7.337 1.00 0.00 H new ATOM 0 HG3 PRO A 25 10.818 -6.631 7.813 1.00 0.00 H new ATOM 0 HD2 PRO A 25 8.563 -8.449 6.949 1.00 0.00 H new ATOM 0 HD3 PRO A 25 8.589 -7.274 8.249 1.00 0.00 H new ATOM 327 N ALA A 26 7.778 -6.495 3.370 1.00 0.00 N ATOM 328 CA ALA A 26 7.151 -7.044 2.165 1.00 0.00 C ATOM 329 C ALA A 26 6.608 -5.914 1.297 1.00 0.00 C ATOM 330 O ALA A 26 6.853 -5.874 0.087 1.00 0.00 O ATOM 331 CB ALA A 26 6.041 -8.031 2.527 1.00 0.00 C ATOM 0 H ALA A 26 7.285 -5.694 3.764 1.00 0.00 H new ATOM 0 HA ALA A 26 7.907 -7.588 1.599 1.00 0.00 H new ATOM 0 HB1 ALA A 26 5.592 -8.424 1.615 1.00 0.00 H new ATOM 0 HB2 ALA A 26 6.460 -8.852 3.108 1.00 0.00 H new ATOM 0 HB3 ALA A 26 5.279 -7.521 3.116 1.00 0.00 H new ATOM 337 N TYR A 27 5.867 -5.002 1.934 1.00 0.00 N ATOM 338 CA TYR A 27 5.295 -3.840 1.257 1.00 0.00 C ATOM 339 C TYR A 27 6.104 -2.586 1.595 1.00 0.00 C ATOM 340 O TYR A 27 5.860 -1.508 1.042 1.00 0.00 O ATOM 341 CB TYR A 27 3.825 -3.650 1.660 1.00 0.00 C ATOM 342 CG TYR A 27 2.924 -4.806 1.276 1.00 0.00 C ATOM 343 CD1 TYR A 27 2.366 -4.889 0.005 1.00 0.00 C ATOM 344 CD2 TYR A 27 2.634 -5.815 2.186 1.00 0.00 C ATOM 345 CE1 TYR A 27 1.546 -5.944 -0.346 1.00 0.00 C ATOM 346 CE2 TYR A 27 1.815 -6.874 1.841 1.00 0.00 C ATOM 347 CZ TYR A 27 1.274 -6.934 0.575 1.00 0.00 C ATOM 348 OH TYR A 27 0.459 -7.986 0.228 1.00 0.00 O ATOM 0 H TYR A 27 5.649 -5.050 2.929 1.00 0.00 H new ATOM 0 HA TYR A 27 5.337 -4.008 0.181 1.00 0.00 H new ATOM 0 HB2 TYR A 27 3.771 -3.504 2.739 1.00 0.00 H new ATOM 0 HB3 TYR A 27 3.447 -2.739 1.196 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.577 -4.116 -0.719 1.00 0.00 H new ATOM 0 HD2 TYR A 27 3.055 -5.771 3.179 1.00 0.00 H new ATOM 0 HE1 TYR A 27 1.120 -5.993 -1.337 1.00 0.00 H new ATOM 0 HE2 TYR A 27 1.600 -7.651 2.560 1.00 0.00 H new ATOM 0 HH TYR A 27 0.370 -8.596 0.990 1.00 0.00 H new ATOM 358 N CYS A 28 7.077 -2.747 2.509 1.00 0.00 N ATOM 359 CA CYS A 28 7.939 -1.652 2.943 1.00 0.00 C ATOM 360 C CYS A 28 9.251 -1.625 2.155 1.00 0.00 C ATOM 361 O CYS A 28 9.729 -0.553 1.775 1.00 0.00 O ATOM 362 CB CYS A 28 8.229 -1.767 4.442 1.00 0.00 C ATOM 363 SG CYS A 28 6.756 -1.579 5.498 1.00 0.00 S ATOM 0 H CYS A 28 7.281 -3.638 2.961 1.00 0.00 H new ATOM 0 HA CYS A 28 7.412 -0.718 2.750 1.00 0.00 H new ATOM 0 HB2 CYS A 28 8.684 -2.737 4.640 1.00 0.00 H new ATOM 0 HB3 CYS A 28 8.961 -1.009 4.719 1.00 0.00 H new ATOM 369 N GLY A 29 9.823 -2.814 1.916 1.00 0.00 N ATOM 370 CA GLY A 29 11.072 -2.923 1.177 1.00 0.00 C ATOM 371 C GLY A 29 10.857 -3.316 -0.271 1.00 0.00 C ATOM 372 O GLY A 29 11.215 -2.562 -1.181 1.00 0.00 O ATOM 0 H GLY A 29 9.436 -3.706 2.226 1.00 0.00 H new ATOM 0 HA2 GLY A 29 11.599 -1.969 1.217 1.00 0.00 H new ATOM 0 HA3 GLY A 29 11.713 -3.661 1.659 1.00 0.00 H new ATOM 376 N GLY A 30 10.269 -4.499 -0.477 1.00 0.00 N ATOM 377 CA GLY A 30 10.005 -4.993 -1.821 1.00 0.00 C ATOM 378 C GLY A 30 10.044 -6.507 -1.904 1.00 0.00 C ATOM 379 O GLY A 30 9.314 -7.074 -2.743 1.00 0.00 O ATOM 380 OXT GLY A 30 10.807 -7.126 -1.131 1.00 0.00 O ATOM 0 H GLY A 30 9.970 -5.126 0.270 1.00 0.00 H new ATOM 0 HA2 GLY A 30 9.027 -4.640 -2.148 1.00 0.00 H new ATOM 0 HA3 GLY A 30 10.741 -4.576 -2.508 1.00 0.00 H new TER 384 GLY A 30