USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 260 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 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 162:sc= -0.0314 (180deg=-0.312) USER MOD Single : A 8 GLN : amide:sc= -1.59! C(o=-1.6!,f=-1.6!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ -158:sc= -0.22 (180deg=-0.915) USER MOD Single : A 19 LYS NZ :NH3+ -168:sc= -0.016 (180deg=-0.194) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 150:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 CYS SG : rot -42:sc= 0.476 USER MOD Single : A 32 LYS NZ :NH3+ -129:sc= -0.582 (180deg=-1.56) USER MOD Single : A 35 LYS NZ :NH3+ -175:sc=-0.000868 (180deg=-0.0694) USER MOD Single : A 36 THR OG1 : rot 180:sc=0.000639 USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 64.803 54.655 7.608 1.00 0.00 N ATOM 30 CA LEU A 3 64.894 53.606 6.608 1.00 0.00 C ATOM 31 C LEU A 3 64.295 52.293 7.106 1.00 0.00 C ATOM 32 O LEU A 3 63.936 51.442 6.295 1.00 0.00 O ATOM 33 CB LEU A 3 66.360 53.394 6.219 1.00 0.00 C ATOM 34 CG LEU A 3 67.040 54.666 5.694 1.00 0.00 C ATOM 35 CD1 LEU A 3 68.497 54.345 5.356 1.00 0.00 C ATOM 36 CD2 LEU A 3 66.343 55.203 4.442 1.00 0.00 C ATOM 0 HA LEU A 3 64.319 53.922 5.737 1.00 0.00 H new ATOM 0 HB2 LEU A 3 66.909 53.028 7.087 1.00 0.00 H new ATOM 0 HB3 LEU A 3 66.417 52.618 5.455 1.00 0.00 H new ATOM 0 HG LEU A 3 66.980 55.430 6.469 1.00 0.00 H new ATOM 0 HD11 LEU A 3 68.990 55.242 4.982 1.00 0.00 H new ATOM 0 HD12 LEU A 3 69.010 53.996 6.252 1.00 0.00 H new ATOM 0 HD13 LEU A 3 68.531 53.568 4.593 1.00 0.00 H new ATOM 0 HD21 LEU A 3 66.853 56.104 4.100 1.00 0.00 H new ATOM 0 HD22 LEU A 3 66.374 54.448 3.656 1.00 0.00 H new ATOM 0 HD23 LEU A 3 65.305 55.440 4.677 1.00 0.00 H new ATOM 48 N ASP A 4 64.190 52.124 8.429 1.00 0.00 N ATOM 49 CA ASP A 4 63.557 50.972 9.037 1.00 0.00 C ATOM 50 C ASP A 4 62.080 51.282 9.229 1.00 0.00 C ATOM 51 O ASP A 4 61.261 50.372 9.326 1.00 0.00 O ATOM 52 CB ASP A 4 64.230 50.684 10.380 1.00 0.00 C ATOM 53 CG ASP A 4 63.689 49.408 11.016 1.00 0.00 C ATOM 54 OD1 ASP A 4 63.029 49.483 12.050 1.00 0.00 O ATOM 55 OD2 ASP A 4 63.990 48.246 10.367 1.00 0.00 O ATOM 0 H ASP A 4 64.550 52.797 9.106 1.00 0.00 H new ATOM 0 HA ASP A 4 63.659 50.092 8.402 1.00 0.00 H new ATOM 0 HB2 ASP A 4 65.306 50.591 10.236 1.00 0.00 H new ATOM 0 HB3 ASP A 4 64.070 51.524 11.056 1.00 0.00 H new ATOM 61 N THR A 5 61.749 52.577 9.298 1.00 0.00 N ATOM 62 CA THR A 5 60.393 53.006 9.556 1.00 0.00 C ATOM 63 C THR A 5 59.519 52.692 8.347 1.00 0.00 C ATOM 64 O THR A 5 58.518 51.991 8.473 1.00 0.00 O ATOM 65 CB THR A 5 60.349 54.495 9.914 1.00 0.00 C ATOM 66 OG1 THR A 5 61.164 54.739 11.039 1.00 0.00 O ATOM 67 CG2 THR A 5 58.919 54.928 10.242 1.00 0.00 C ATOM 0 H THR A 5 62.415 53.340 9.176 1.00 0.00 H new ATOM 0 HA THR A 5 60.002 52.460 10.415 1.00 0.00 H new ATOM 0 HB THR A 5 60.711 55.063 9.057 1.00 0.00 H new ATOM 0 HG1 THR A 5 61.135 55.692 11.264 1.00 0.00 H new ATOM 0 HG21 THR A 5 58.909 55.988 10.494 1.00 0.00 H new ATOM 0 HG22 THR A 5 58.279 54.754 9.377 1.00 0.00 H new ATOM 0 HG23 THR A 5 58.549 54.350 11.089 1.00 0.00 H new ATOM 75 N LEU A 6 59.915 53.195 7.174 1.00 0.00 N ATOM 76 CA LEU A 6 59.256 52.879 5.918 1.00 0.00 C ATOM 77 C LEU A 6 59.383 51.389 5.605 1.00 0.00 C ATOM 78 O LEU A 6 58.472 50.802 5.024 1.00 0.00 O ATOM 79 CB LEU A 6 59.814 53.771 4.802 1.00 0.00 C ATOM 80 CG LEU A 6 61.311 53.574 4.520 1.00 0.00 C ATOM 81 CD1 LEU A 6 61.539 52.564 3.391 1.00 0.00 C ATOM 82 CD2 LEU A 6 61.920 54.910 4.090 1.00 0.00 C ATOM 0 H LEU A 6 60.704 53.834 7.076 1.00 0.00 H new ATOM 0 HA LEU A 6 58.189 53.088 5.999 1.00 0.00 H new ATOM 0 HB2 LEU A 6 59.256 53.578 3.886 1.00 0.00 H new ATOM 0 HB3 LEU A 6 59.641 54.814 5.067 1.00 0.00 H new ATOM 0 HG LEU A 6 61.778 53.200 5.431 1.00 0.00 H new ATOM 0 HD11 LEU A 6 62.609 52.448 3.217 1.00 0.00 H new ATOM 0 HD12 LEU A 6 61.111 51.602 3.672 1.00 0.00 H new ATOM 0 HD13 LEU A 6 61.060 52.922 2.480 1.00 0.00 H new ATOM 0 HD21 LEU A 6 62.983 54.777 3.888 1.00 0.00 H new ATOM 0 HD22 LEU A 6 61.421 55.264 3.188 1.00 0.00 H new ATOM 0 HD23 LEU A 6 61.791 55.642 4.887 1.00 0.00 H new ATOM 94 N LYS A 7 60.503 50.779 6.013 1.00 0.00 N ATOM 95 CA LYS A 7 60.771 49.366 5.841 1.00 0.00 C ATOM 96 C LYS A 7 59.686 48.525 6.510 1.00 0.00 C ATOM 97 O LYS A 7 59.168 47.589 5.906 1.00 0.00 O ATOM 98 CB LYS A 7 62.143 49.056 6.448 1.00 0.00 C ATOM 99 CG LYS A 7 62.762 47.814 5.811 1.00 0.00 C ATOM 100 CD LYS A 7 63.286 48.126 4.406 1.00 0.00 C ATOM 101 CE LYS A 7 64.628 48.866 4.416 1.00 0.00 C ATOM 102 NZ LYS A 7 65.708 48.038 4.980 1.00 0.00 N ATOM 0 H LYS A 7 61.260 51.277 6.482 1.00 0.00 H new ATOM 0 HA LYS A 7 60.771 49.118 4.780 1.00 0.00 H new ATOM 0 HB2 LYS A 7 62.807 49.909 6.307 1.00 0.00 H new ATOM 0 HB3 LYS A 7 62.042 48.905 7.523 1.00 0.00 H new ATOM 0 HG2 LYS A 7 63.577 47.448 6.435 1.00 0.00 H new ATOM 0 HG3 LYS A 7 62.019 47.018 5.758 1.00 0.00 H new ATOM 0 HD2 LYS A 7 63.395 47.195 3.850 1.00 0.00 H new ATOM 0 HD3 LYS A 7 62.549 48.729 3.875 1.00 0.00 H new ATOM 0 HE2 LYS A 7 64.889 49.159 3.399 1.00 0.00 H new ATOM 0 HE3 LYS A 7 64.532 49.783 4.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 66.629 48.431 4.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 65.635 48.032 6.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 65.623 47.065 4.622 1.00 0.00 H new ATOM 116 N GLN A 8 59.352 48.872 7.758 1.00 0.00 N ATOM 117 CA GLN A 8 58.354 48.194 8.568 1.00 0.00 C ATOM 118 C GLN A 8 57.057 48.008 7.786 1.00 0.00 C ATOM 119 O GLN A 8 56.557 46.891 7.669 1.00 0.00 O ATOM 120 CB GLN A 8 58.139 49.013 9.846 1.00 0.00 C ATOM 121 CG GLN A 8 57.244 48.315 10.870 1.00 0.00 C ATOM 122 CD GLN A 8 55.771 48.331 10.470 1.00 0.00 C ATOM 123 OE1 GLN A 8 55.215 49.388 10.182 1.00 0.00 O ATOM 124 NE2 GLN A 8 55.136 47.156 10.455 1.00 0.00 N ATOM 0 H GLN A 8 59.787 49.658 8.240 1.00 0.00 H new ATOM 0 HA GLN A 8 58.699 47.195 8.836 1.00 0.00 H new ATOM 0 HB2 GLN A 8 59.107 49.222 10.302 1.00 0.00 H new ATOM 0 HB3 GLN A 8 57.697 49.974 9.583 1.00 0.00 H new ATOM 0 HG2 GLN A 8 57.573 47.283 10.990 1.00 0.00 H new ATOM 0 HG3 GLN A 8 57.359 48.801 11.839 1.00 0.00 H new ATOM 0 HE21 GLN A 8 55.637 46.302 10.701 1.00 0.00 H new ATOM 0 HE22 GLN A 8 54.150 47.112 10.197 1.00 0.00 H new ATOM 133 N PHE A 9 56.522 49.108 7.249 1.00 0.00 N ATOM 134 CA PHE A 9 55.286 49.097 6.486 1.00 0.00 C ATOM 135 C PHE A 9 55.457 48.329 5.178 1.00 0.00 C ATOM 136 O PHE A 9 54.583 47.549 4.809 1.00 0.00 O ATOM 137 CB PHE A 9 54.832 50.534 6.227 1.00 0.00 C ATOM 138 CG PHE A 9 54.529 51.305 7.494 1.00 0.00 C ATOM 139 CD1 PHE A 9 53.339 51.060 8.196 1.00 0.00 C ATOM 140 CD2 PHE A 9 55.460 52.226 7.998 1.00 0.00 C ATOM 141 CE1 PHE A 9 53.082 51.731 9.401 1.00 0.00 C ATOM 142 CE2 PHE A 9 55.207 52.893 9.206 1.00 0.00 C ATOM 143 CZ PHE A 9 54.018 52.645 9.908 1.00 0.00 C ATOM 0 H PHE A 9 56.942 50.033 7.336 1.00 0.00 H new ATOM 0 HA PHE A 9 54.517 48.584 7.064 1.00 0.00 H new ATOM 0 HB2 PHE A 9 55.608 51.057 5.668 1.00 0.00 H new ATOM 0 HB3 PHE A 9 53.942 50.518 5.598 1.00 0.00 H new ATOM 0 HD1 PHE A 9 52.620 50.354 7.808 1.00 0.00 H new ATOM 0 HD2 PHE A 9 56.373 52.422 7.455 1.00 0.00 H new ATOM 0 HE1 PHE A 9 52.164 51.544 9.938 1.00 0.00 H new ATOM 0 HE2 PHE A 9 55.927 53.597 9.595 1.00 0.00 H new ATOM 0 HZ PHE A 9 53.823 53.158 10.838 1.00 0.00 H new ATOM 153 N ALA A 10 56.583 48.538 4.486 1.00 0.00 N ATOM 154 CA ALA A 10 56.886 47.846 3.243 1.00 0.00 C ATOM 155 C ALA A 10 57.003 46.340 3.470 1.00 0.00 C ATOM 156 O ALA A 10 56.537 45.558 2.644 1.00 0.00 O ATOM 157 CB ALA A 10 58.175 48.409 2.645 1.00 0.00 C ATOM 0 H ALA A 10 57.307 49.195 4.779 1.00 0.00 H new ATOM 0 HA ALA A 10 56.069 48.009 2.540 1.00 0.00 H new ATOM 0 HB1 ALA A 10 58.401 47.890 1.714 1.00 0.00 H new ATOM 0 HB2 ALA A 10 58.049 49.473 2.446 1.00 0.00 H new ATOM 0 HB3 ALA A 10 58.995 48.266 3.348 1.00 0.00 H new ATOM 163 N LYS A 11 57.601 45.934 4.596 1.00 0.00 N ATOM 164 CA LYS A 11 57.648 44.538 5.001 1.00 0.00 C ATOM 165 C LYS A 11 56.258 44.050 5.400 1.00 0.00 C ATOM 166 O LYS A 11 55.957 42.870 5.237 1.00 0.00 O ATOM 167 CB LYS A 11 58.642 44.357 6.152 1.00 0.00 C ATOM 168 CG LYS A 11 60.079 44.535 5.653 1.00 0.00 C ATOM 169 CD LYS A 11 61.085 44.533 6.807 1.00 0.00 C ATOM 170 CE LYS A 11 61.115 43.187 7.535 1.00 0.00 C ATOM 171 NZ LYS A 11 62.167 43.167 8.564 1.00 0.00 N ATOM 0 H LYS A 11 58.063 46.569 5.247 1.00 0.00 H new ATOM 0 HA LYS A 11 57.986 43.938 4.156 1.00 0.00 H new ATOM 0 HB2 LYS A 11 58.432 45.081 6.939 1.00 0.00 H new ATOM 0 HB3 LYS A 11 58.523 43.366 6.590 1.00 0.00 H new ATOM 0 HG2 LYS A 11 60.324 43.734 4.956 1.00 0.00 H new ATOM 0 HG3 LYS A 11 60.159 45.472 5.102 1.00 0.00 H new ATOM 0 HD2 LYS A 11 62.079 44.760 6.422 1.00 0.00 H new ATOM 0 HD3 LYS A 11 60.829 45.322 7.514 1.00 0.00 H new ATOM 0 HE2 LYS A 11 60.146 42.998 7.997 1.00 0.00 H new ATOM 0 HE3 LYS A 11 61.288 42.385 6.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 62.167 42.244 9.043 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 63.093 43.325 8.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 61.986 43.918 9.260 1.00 0.00 H new ATOM 185 N GLY A 12 55.405 44.955 5.893 1.00 0.00 N ATOM 186 CA GLY A 12 54.012 44.645 6.160 1.00 0.00 C ATOM 187 C GLY A 12 53.217 44.557 4.867 1.00 0.00 C ATOM 188 O GLY A 12 52.271 43.775 4.789 1.00 0.00 O ATOM 0 H GLY A 12 55.667 45.916 6.114 1.00 0.00 H new ATOM 0 HA2 GLY A 12 53.943 43.700 6.699 1.00 0.00 H new ATOM 0 HA3 GLY A 12 53.582 45.412 6.804 1.00 0.00 H new ATOM 192 N VAL A 13 53.649 45.287 3.831 1.00 0.00 N ATOM 193 CA VAL A 13 53.229 45.011 2.471 1.00 0.00 C ATOM 194 C VAL A 13 54.175 43.957 1.895 1.00 0.00 C ATOM 195 O VAL A 13 54.623 44.028 0.754 1.00 0.00 O ATOM 196 CB VAL A 13 53.205 46.323 1.676 1.00 0.00 C ATOM 197 CG1 VAL A 13 52.603 46.147 0.281 1.00 0.00 C ATOM 198 CG2 VAL A 13 52.355 47.372 2.401 1.00 0.00 C ATOM 0 H VAL A 13 54.292 46.074 3.920 1.00 0.00 H new ATOM 0 HA VAL A 13 52.218 44.608 2.422 1.00 0.00 H new ATOM 0 HB VAL A 13 54.244 46.641 1.588 1.00 0.00 H new ATOM 0 HG11 VAL A 13 52.609 47.104 -0.241 1.00 0.00 H new ATOM 0 HG12 VAL A 13 53.193 45.423 -0.281 1.00 0.00 H new ATOM 0 HG13 VAL A 13 51.578 45.788 0.370 1.00 0.00 H new ATOM 0 HG21 VAL A 13 52.348 48.297 1.824 1.00 0.00 H new ATOM 0 HG22 VAL A 13 51.335 47.003 2.508 1.00 0.00 H new ATOM 0 HG23 VAL A 13 52.777 47.563 3.388 1.00 0.00 H new ATOM 208 N GLY A 14 54.465 42.964 2.736 1.00 0.00 N ATOM 209 CA GLY A 14 55.200 41.758 2.415 1.00 0.00 C ATOM 210 C GLY A 14 54.558 40.612 3.186 1.00 0.00 C ATOM 211 O GLY A 14 54.506 39.484 2.703 1.00 0.00 O ATOM 0 H GLY A 14 54.173 42.989 3.713 1.00 0.00 H new ATOM 0 HA2 GLY A 14 55.169 41.564 1.343 1.00 0.00 H new ATOM 0 HA3 GLY A 14 56.250 41.864 2.689 1.00 0.00 H new ATOM 215 N LYS A 15 54.028 40.925 4.375 1.00 0.00 N ATOM 216 CA LYS A 15 53.235 40.004 5.167 1.00 0.00 C ATOM 217 C LYS A 15 51.830 39.916 4.581 1.00 0.00 C ATOM 218 O LYS A 15 51.230 38.844 4.570 1.00 0.00 O ATOM 219 CB LYS A 15 53.162 40.501 6.607 1.00 0.00 C ATOM 220 CG LYS A 15 54.561 40.587 7.224 1.00 0.00 C ATOM 221 CD LYS A 15 54.541 41.283 8.586 1.00 0.00 C ATOM 222 CE LYS A 15 54.347 40.312 9.754 1.00 0.00 C ATOM 223 NZ LYS A 15 53.037 39.642 9.714 1.00 0.00 N ATOM 0 H LYS A 15 54.145 41.840 4.811 1.00 0.00 H new ATOM 0 HA LYS A 15 53.697 39.017 5.152 1.00 0.00 H new ATOM 0 HB2 LYS A 15 52.687 41.481 6.634 1.00 0.00 H new ATOM 0 HB3 LYS A 15 52.540 39.828 7.198 1.00 0.00 H new ATOM 0 HG2 LYS A 15 54.971 39.583 7.335 1.00 0.00 H new ATOM 0 HG3 LYS A 15 55.223 41.129 6.549 1.00 0.00 H new ATOM 0 HD2 LYS A 15 55.476 41.826 8.724 1.00 0.00 H new ATOM 0 HD3 LYS A 15 53.739 42.021 8.598 1.00 0.00 H new ATOM 0 HE2 LYS A 15 55.137 39.561 9.734 1.00 0.00 H new ATOM 0 HE3 LYS A 15 54.446 40.854 10.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 52.792 39.302 10.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 52.313 40.314 9.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 53.079 38.836 9.059 1.00 0.00 H new ATOM 237 N ASP A 16 51.316 41.048 4.086 1.00 0.00 N ATOM 238 CA ASP A 16 50.053 41.111 3.372 1.00 0.00 C ATOM 239 C ASP A 16 50.155 40.362 2.043 1.00 0.00 C ATOM 240 O ASP A 16 49.143 39.920 1.503 1.00 0.00 O ATOM 241 CB ASP A 16 49.694 42.579 3.132 1.00 0.00 C ATOM 242 CG ASP A 16 48.327 42.725 2.473 1.00 0.00 C ATOM 243 OD1 ASP A 16 48.255 43.158 1.325 1.00 0.00 O ATOM 244 OD2 ASP A 16 47.257 42.353 3.233 1.00 0.00 O ATOM 0 H ASP A 16 51.778 41.953 4.176 1.00 0.00 H new ATOM 0 HA ASP A 16 49.272 40.637 3.967 1.00 0.00 H new ATOM 0 HB2 ASP A 16 49.699 43.115 4.081 1.00 0.00 H new ATOM 0 HB3 ASP A 16 50.453 43.041 2.501 1.00 0.00 H new ATOM 250 N LEU A 17 51.379 40.231 1.518 1.00 0.00 N ATOM 251 CA LEU A 17 51.657 39.547 0.271 1.00 0.00 C ATOM 252 C LEU A 17 51.928 38.082 0.557 1.00 0.00 C ATOM 253 O LEU A 17 51.391 37.211 -0.126 1.00 0.00 O ATOM 254 CB LEU A 17 52.876 40.167 -0.413 1.00 0.00 C ATOM 255 CG LEU A 17 52.659 41.626 -0.834 1.00 0.00 C ATOM 256 CD1 LEU A 17 53.906 42.118 -1.572 1.00 0.00 C ATOM 257 CD2 LEU A 17 51.449 41.785 -1.759 1.00 0.00 C ATOM 0 H LEU A 17 52.214 40.609 1.965 1.00 0.00 H new ATOM 0 HA LEU A 17 50.796 39.644 -0.390 1.00 0.00 H new ATOM 0 HB2 LEU A 17 53.729 40.114 0.263 1.00 0.00 H new ATOM 0 HB3 LEU A 17 53.130 39.576 -1.293 1.00 0.00 H new ATOM 0 HG LEU A 17 52.474 42.210 0.068 1.00 0.00 H new ATOM 0 HD11 LEU A 17 53.763 43.155 -1.876 1.00 0.00 H new ATOM 0 HD12 LEU A 17 54.770 42.049 -0.912 1.00 0.00 H new ATOM 0 HD13 LEU A 17 54.074 41.501 -2.454 1.00 0.00 H new ATOM 0 HD21 LEU A 17 51.334 42.834 -2.031 1.00 0.00 H new ATOM 0 HD22 LEU A 17 51.599 41.191 -2.660 1.00 0.00 H new ATOM 0 HD23 LEU A 17 50.551 41.443 -1.245 1.00 0.00 H new ATOM 269 N VAL A 18 52.751 37.812 1.576 1.00 0.00 N ATOM 270 CA VAL A 18 52.970 36.444 2.007 1.00 0.00 C ATOM 271 C VAL A 18 51.665 35.899 2.587 1.00 0.00 C ATOM 272 O VAL A 18 51.406 34.700 2.510 1.00 0.00 O ATOM 273 CB VAL A 18 54.131 36.382 3.008 1.00 0.00 C ATOM 274 CG1 VAL A 18 54.210 35.016 3.695 1.00 0.00 C ATOM 275 CG2 VAL A 18 55.455 36.624 2.276 1.00 0.00 C ATOM 0 H VAL A 18 53.265 38.516 2.105 1.00 0.00 H new ATOM 0 HA VAL A 18 53.255 35.817 1.162 1.00 0.00 H new ATOM 0 HB VAL A 18 53.955 37.149 3.762 1.00 0.00 H new ATOM 0 HG11 VAL A 18 55.044 35.009 4.397 1.00 0.00 H new ATOM 0 HG12 VAL A 18 53.281 34.825 4.233 1.00 0.00 H new ATOM 0 HG13 VAL A 18 54.361 34.240 2.945 1.00 0.00 H new ATOM 0 HG21 VAL A 18 56.278 36.580 2.989 1.00 0.00 H new ATOM 0 HG22 VAL A 18 55.594 35.858 1.513 1.00 0.00 H new ATOM 0 HG23 VAL A 18 55.436 37.607 1.805 1.00 0.00 H new ATOM 285 N LYS A 19 50.828 36.794 3.126 1.00 0.00 N ATOM 286 CA LYS A 19 49.506 36.448 3.623 1.00 0.00 C ATOM 287 C LYS A 19 48.551 36.209 2.457 1.00 0.00 C ATOM 288 O LYS A 19 47.711 35.314 2.515 1.00 0.00 O ATOM 289 CB LYS A 19 48.994 37.575 4.520 1.00 0.00 C ATOM 290 CG LYS A 19 47.630 37.209 5.108 1.00 0.00 C ATOM 291 CD LYS A 19 47.202 38.284 6.106 1.00 0.00 C ATOM 292 CE LYS A 19 45.840 37.957 6.720 1.00 0.00 C ATOM 293 NZ LYS A 19 44.773 37.944 5.705 1.00 0.00 N ATOM 0 H LYS A 19 51.058 37.783 3.227 1.00 0.00 H new ATOM 0 HA LYS A 19 49.564 35.529 4.206 1.00 0.00 H new ATOM 0 HB2 LYS A 19 49.706 37.761 5.324 1.00 0.00 H new ATOM 0 HB3 LYS A 19 48.914 38.498 3.946 1.00 0.00 H new ATOM 0 HG2 LYS A 19 46.890 37.121 4.312 1.00 0.00 H new ATOM 0 HG3 LYS A 19 47.683 36.239 5.602 1.00 0.00 H new ATOM 0 HD2 LYS A 19 47.949 38.369 6.895 1.00 0.00 H new ATOM 0 HD3 LYS A 19 47.156 39.251 5.605 1.00 0.00 H new ATOM 0 HE2 LYS A 19 45.886 36.985 7.211 1.00 0.00 H new ATOM 0 HE3 LYS A 19 45.602 38.692 7.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 43.846 37.922 6.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 44.843 38.799 5.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 44.876 37.101 5.104 1.00 0.00 H new ATOM 307 N GLY A 20 48.683 37.022 1.404 1.00 0.00 N ATOM 308 CA GLY A 20 47.825 36.980 0.236 1.00 0.00 C ATOM 309 C GLY A 20 48.126 35.735 -0.585 1.00 0.00 C ATOM 310 O GLY A 20 47.211 35.016 -0.983 1.00 0.00 O ATOM 0 H GLY A 20 49.407 37.739 1.348 1.00 0.00 H new ATOM 0 HA2 GLY A 20 46.779 36.980 0.543 1.00 0.00 H new ATOM 0 HA3 GLY A 20 47.979 37.872 -0.371 1.00 0.00 H new ATOM 314 N ALA A 21 49.418 35.469 -0.804 1.00 0.00 N ATOM 315 CA ALA A 21 49.870 34.229 -1.405 1.00 0.00 C ATOM 316 C ALA A 21 49.408 33.042 -0.565 1.00 0.00 C ATOM 317 O ALA A 21 49.082 31.989 -1.109 1.00 0.00 O ATOM 318 CB ALA A 21 51.392 34.249 -1.532 1.00 0.00 C ATOM 0 H ALA A 21 50.173 36.113 -0.566 1.00 0.00 H new ATOM 0 HA ALA A 21 49.439 34.127 -2.401 1.00 0.00 H new ATOM 0 HB1 ALA A 21 51.732 33.317 -1.984 1.00 0.00 H new ATOM 0 HB2 ALA A 21 51.694 35.088 -2.160 1.00 0.00 H new ATOM 0 HB3 ALA A 21 51.838 34.357 -0.543 1.00 0.00 H new ATOM 324 N ALA A 22 49.366 33.228 0.759 1.00 0.00 N ATOM 325 CA ALA A 22 48.944 32.190 1.687 1.00 0.00 C ATOM 326 C ALA A 22 47.421 32.133 1.842 1.00 0.00 C ATOM 327 O ALA A 22 46.901 31.136 2.340 1.00 0.00 O ATOM 328 CB ALA A 22 49.612 32.411 3.043 1.00 0.00 C ATOM 0 H ALA A 22 49.625 34.105 1.211 1.00 0.00 H new ATOM 0 HA ALA A 22 49.256 31.230 1.276 1.00 0.00 H new ATOM 0 HB1 ALA A 22 49.294 31.632 3.736 1.00 0.00 H new ATOM 0 HB2 ALA A 22 50.695 32.373 2.926 1.00 0.00 H new ATOM 0 HB3 ALA A 22 49.324 33.386 3.436 1.00 0.00 H new ATOM 358 N VAL A 25 46.058 29.895 -1.756 1.00 0.00 N ATOM 359 CA VAL A 25 47.302 29.254 -2.127 1.00 0.00 C ATOM 360 C VAL A 25 47.209 28.669 -3.535 1.00 0.00 C ATOM 361 O VAL A 25 48.062 28.939 -4.378 1.00 0.00 O ATOM 362 CB VAL A 25 47.646 28.166 -1.100 1.00 0.00 C ATOM 363 CG1 VAL A 25 49.059 27.655 -1.366 1.00 0.00 C ATOM 364 CG2 VAL A 25 47.600 28.697 0.334 1.00 0.00 C ATOM 0 HA VAL A 25 48.099 29.997 -2.131 1.00 0.00 H new ATOM 0 HB VAL A 25 46.906 27.372 -1.204 1.00 0.00 H new ATOM 0 HG11 VAL A 25 49.309 26.882 -0.640 1.00 0.00 H new ATOM 0 HG12 VAL A 25 49.112 27.239 -2.372 1.00 0.00 H new ATOM 0 HG13 VAL A 25 49.767 28.479 -1.277 1.00 0.00 H new ATOM 0 HG21 VAL A 25 47.850 27.894 1.028 1.00 0.00 H new ATOM 0 HG22 VAL A 25 48.319 29.509 0.445 1.00 0.00 H new ATOM 0 HG23 VAL A 25 46.598 29.067 0.553 1.00 0.00 H new ATOM 374 N LEU A 26 46.168 27.866 -3.776 1.00 0.00 N ATOM 375 CA LEU A 26 45.951 27.187 -5.040 1.00 0.00 C ATOM 376 C LEU A 26 45.632 28.179 -6.157 1.00 0.00 C ATOM 377 O LEU A 26 46.103 28.006 -7.279 1.00 0.00 O ATOM 378 CB LEU A 26 44.814 26.173 -4.886 1.00 0.00 C ATOM 379 CG LEU A 26 45.076 25.133 -3.788 1.00 0.00 C ATOM 380 CD1 LEU A 26 43.863 24.207 -3.685 1.00 0.00 C ATOM 381 CD2 LEU A 26 46.320 24.294 -4.089 1.00 0.00 C ATOM 0 H LEU A 26 45.446 27.672 -3.082 1.00 0.00 H new ATOM 0 HA LEU A 26 46.868 26.666 -5.315 1.00 0.00 H new ATOM 0 HB2 LEU A 26 43.890 26.705 -4.661 1.00 0.00 H new ATOM 0 HB3 LEU A 26 44.663 25.659 -5.835 1.00 0.00 H new ATOM 0 HG LEU A 26 45.244 25.662 -2.850 1.00 0.00 H new ATOM 0 HD11 LEU A 26 44.038 23.463 -2.907 1.00 0.00 H new ATOM 0 HD12 LEU A 26 42.978 24.793 -3.435 1.00 0.00 H new ATOM 0 HD13 LEU A 26 43.707 23.704 -4.639 1.00 0.00 H new ATOM 0 HD21 LEU A 26 46.472 23.569 -3.289 1.00 0.00 H new ATOM 0 HD22 LEU A 26 46.184 23.768 -5.034 1.00 0.00 H new ATOM 0 HD23 LEU A 26 47.191 24.946 -4.158 1.00 0.00 H new ATOM 393 N SER A 27 44.830 29.208 -5.862 1.00 0.00 N ATOM 394 CA SER A 27 44.414 30.183 -6.858 1.00 0.00 C ATOM 395 C SER A 27 45.593 31.028 -7.337 1.00 0.00 C ATOM 396 O SER A 27 45.718 31.274 -8.535 1.00 0.00 O ATOM 397 CB SER A 27 43.288 31.056 -6.299 1.00 0.00 C ATOM 398 OG SER A 27 43.736 31.800 -5.189 1.00 0.00 O ATOM 0 H SER A 27 44.456 29.382 -4.929 1.00 0.00 H new ATOM 0 HA SER A 27 44.034 29.648 -7.728 1.00 0.00 H new ATOM 0 HB2 SER A 27 42.927 31.732 -7.074 1.00 0.00 H new ATOM 0 HB3 SER A 27 42.446 30.428 -6.006 1.00 0.00 H new ATOM 0 HG SER A 27 43.002 32.352 -4.848 1.00 0.00 H new ATOM 404 N THR A 28 46.456 31.461 -6.408 1.00 0.00 N ATOM 405 CA THR A 28 47.616 32.291 -6.706 1.00 0.00 C ATOM 406 C THR A 28 48.497 31.651 -7.777 1.00 0.00 C ATOM 407 O THR A 28 49.146 32.362 -8.540 1.00 0.00 O ATOM 408 CB THR A 28 48.403 32.558 -5.417 1.00 0.00 C ATOM 409 OG1 THR A 28 47.597 33.297 -4.525 1.00 0.00 O ATOM 410 CG2 THR A 28 49.676 33.362 -5.694 1.00 0.00 C ATOM 0 H THR A 28 46.361 31.238 -5.417 1.00 0.00 H new ATOM 0 HA THR A 28 47.272 33.244 -7.108 1.00 0.00 H new ATOM 0 HB THR A 28 48.681 31.595 -4.988 1.00 0.00 H new ATOM 0 HG1 THR A 28 47.842 33.075 -3.602 1.00 0.00 H new ATOM 0 HG21 THR A 28 50.209 33.533 -4.759 1.00 0.00 H new ATOM 0 HG22 THR A 28 50.315 32.806 -6.380 1.00 0.00 H new ATOM 0 HG23 THR A 28 49.411 34.320 -6.141 1.00 0.00 H new ATOM 418 N VAL A 29 48.507 30.316 -7.850 1.00 0.00 N ATOM 419 CA VAL A 29 49.247 29.595 -8.866 1.00 0.00 C ATOM 420 C VAL A 29 48.708 29.943 -10.253 1.00 0.00 C ATOM 421 O VAL A 29 49.484 30.141 -11.185 1.00 0.00 O ATOM 422 CB VAL A 29 49.164 28.090 -8.587 1.00 0.00 C ATOM 423 CG1 VAL A 29 49.985 27.319 -9.618 1.00 0.00 C ATOM 424 CG2 VAL A 29 49.701 27.766 -7.190 1.00 0.00 C ATOM 0 H VAL A 29 47.999 29.714 -7.202 1.00 0.00 H new ATOM 0 HA VAL A 29 50.296 29.888 -8.838 1.00 0.00 H new ATOM 0 HB VAL A 29 48.116 27.795 -8.648 1.00 0.00 H new ATOM 0 HG11 VAL A 29 49.919 26.251 -9.411 1.00 0.00 H new ATOM 0 HG12 VAL A 29 49.596 27.519 -10.616 1.00 0.00 H new ATOM 0 HG13 VAL A 29 51.027 27.636 -9.564 1.00 0.00 H new ATOM 0 HG21 VAL A 29 49.632 26.693 -7.014 1.00 0.00 H new ATOM 0 HG22 VAL A 29 50.743 28.080 -7.119 1.00 0.00 H new ATOM 0 HG23 VAL A 29 49.111 28.295 -6.442 1.00 0.00 H new ATOM 434 N SER A 30 47.380 30.035 -10.385 1.00 0.00 N ATOM 435 CA SER A 30 46.744 30.402 -11.637 1.00 0.00 C ATOM 436 C SER A 30 46.874 31.901 -11.877 1.00 0.00 C ATOM 437 O SER A 30 47.493 32.315 -12.856 1.00 0.00 O ATOM 438 CB SER A 30 45.279 29.960 -11.621 1.00 0.00 C ATOM 439 OG SER A 30 44.666 30.273 -12.852 1.00 0.00 O ATOM 0 H SER A 30 46.725 29.856 -9.624 1.00 0.00 H new ATOM 0 HA SER A 30 47.244 29.893 -12.461 1.00 0.00 H new ATOM 0 HB2 SER A 30 45.216 28.888 -11.437 1.00 0.00 H new ATOM 0 HB3 SER A 30 44.750 30.455 -10.806 1.00 0.00 H new ATOM 0 HG SER A 30 43.729 29.985 -12.834 1.00 0.00 H new ATOM 445 N CYS A 31 46.298 32.711 -10.983 1.00 0.00 N ATOM 446 CA CYS A 31 46.368 34.159 -11.088 1.00 0.00 C ATOM 447 C CYS A 31 47.730 34.685 -10.629 1.00 0.00 C ATOM 448 O CYS A 31 47.818 35.809 -10.139 1.00 0.00 O ATOM 449 CB CYS A 31 45.200 34.804 -10.329 1.00 0.00 C ATOM 450 SG CYS A 31 44.913 34.251 -8.626 1.00 0.00 S ATOM 0 H CYS A 31 45.775 32.377 -10.174 1.00 0.00 H new ATOM 0 HA CYS A 31 46.270 34.440 -12.137 1.00 0.00 H new ATOM 0 HB2 CYS A 31 45.362 35.882 -10.312 1.00 0.00 H new ATOM 0 HB3 CYS A 31 44.288 34.628 -10.900 1.00 0.00 H new ATOM 0 HG CYS A 31 45.048 32.960 -8.560 1.00 0.00 H new ATOM 455 N LYS A 32 48.798 33.896 -10.818 1.00 0.00 N ATOM 456 CA LYS A 32 50.151 34.338 -10.511 1.00 0.00 C ATOM 457 C LYS A 32 50.806 35.014 -11.718 1.00 0.00 C ATOM 458 O LYS A 32 51.709 35.831 -11.547 1.00 0.00 O ATOM 459 CB LYS A 32 50.980 33.187 -9.949 1.00 0.00 C ATOM 460 CG LYS A 32 51.751 32.471 -11.048 1.00 0.00 C ATOM 461 CD LYS A 32 52.544 31.282 -10.518 1.00 0.00 C ATOM 462 CE LYS A 32 53.401 31.582 -9.285 1.00 0.00 C ATOM 463 NZ LYS A 32 52.633 31.460 -8.034 1.00 0.00 N ATOM 0 H LYS A 32 48.742 32.946 -11.184 1.00 0.00 H new ATOM 0 HA LYS A 32 50.099 35.099 -9.732 1.00 0.00 H new ATOM 0 HB2 LYS A 32 51.677 33.569 -9.203 1.00 0.00 H new ATOM 0 HB3 LYS A 32 50.325 32.479 -9.441 1.00 0.00 H new ATOM 0 HG2 LYS A 32 51.055 32.128 -11.813 1.00 0.00 H new ATOM 0 HG3 LYS A 32 52.432 33.174 -11.528 1.00 0.00 H new ATOM 0 HD2 LYS A 32 51.849 30.479 -10.274 1.00 0.00 H new ATOM 0 HD3 LYS A 32 53.192 30.912 -11.312 1.00 0.00 H new ATOM 0 HE2 LYS A 32 54.249 30.897 -9.258 1.00 0.00 H new ATOM 0 HE3 LYS A 32 53.808 32.590 -9.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 52.763 32.318 -7.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 51.624 31.342 -8.256 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 52.969 30.633 -7.500 1.00 0.00 H new ATOM 477 N LEU A 33 50.361 34.665 -12.933 1.00 0.00 N ATOM 478 CA LEU A 33 50.947 35.146 -14.176 1.00 0.00 C ATOM 479 C LEU A 33 50.805 36.659 -14.368 1.00 0.00 C ATOM 480 O LEU A 33 51.238 37.188 -15.390 1.00 0.00 O ATOM 481 CB LEU A 33 50.387 34.351 -15.364 1.00 0.00 C ATOM 482 CG LEU A 33 48.854 34.280 -15.453 1.00 0.00 C ATOM 483 CD1 LEU A 33 48.202 35.650 -15.654 1.00 0.00 C ATOM 484 CD2 LEU A 33 48.482 33.387 -16.639 1.00 0.00 C ATOM 0 H LEU A 33 49.573 34.032 -13.074 1.00 0.00 H new ATOM 0 HA LEU A 33 52.021 34.972 -14.119 1.00 0.00 H new ATOM 0 HB2 LEU A 33 50.766 34.793 -16.285 1.00 0.00 H new ATOM 0 HB3 LEU A 33 50.778 33.335 -15.314 1.00 0.00 H new ATOM 0 HG LEU A 33 48.488 33.881 -14.507 1.00 0.00 H new ATOM 0 HD11 LEU A 33 47.120 35.533 -15.709 1.00 0.00 H new ATOM 0 HD12 LEU A 33 48.455 36.300 -14.816 1.00 0.00 H new ATOM 0 HD13 LEU A 33 48.567 36.094 -16.580 1.00 0.00 H new ATOM 0 HD21 LEU A 33 47.397 33.323 -16.720 1.00 0.00 H new ATOM 0 HD22 LEU A 33 48.890 33.812 -17.556 1.00 0.00 H new ATOM 0 HD23 LEU A 33 48.894 32.389 -16.487 1.00 0.00 H new ATOM 496 N ALA A 34 50.222 37.357 -13.386 1.00 0.00 N ATOM 497 CA ALA A 34 50.101 38.807 -13.388 1.00 0.00 C ATOM 498 C ALA A 34 50.252 39.372 -11.974 1.00 0.00 C ATOM 499 O ALA A 34 50.145 40.582 -11.786 1.00 0.00 O ATOM 500 CB ALA A 34 48.752 39.197 -13.993 1.00 0.00 C ATOM 0 H ALA A 34 49.818 36.918 -12.559 1.00 0.00 H new ATOM 0 HA ALA A 34 50.901 39.232 -13.993 1.00 0.00 H new ATOM 0 HB1 ALA A 34 48.655 40.283 -13.997 1.00 0.00 H new ATOM 0 HB2 ALA A 34 48.690 38.823 -15.015 1.00 0.00 H new ATOM 0 HB3 ALA A 34 47.948 38.764 -13.399 1.00 0.00 H new ATOM 506 N LYS A 35 50.506 38.500 -10.987 1.00 0.00 N ATOM 507 CA LYS A 35 50.669 38.849 -9.588 1.00 0.00 C ATOM 508 C LYS A 35 49.552 39.763 -9.087 1.00 0.00 C ATOM 509 O LYS A 35 49.772 40.590 -8.203 1.00 0.00 O ATOM 510 CB LYS A 35 52.056 39.452 -9.356 1.00 0.00 C ATOM 511 CG LYS A 35 53.186 38.522 -9.815 1.00 0.00 C ATOM 512 CD LYS A 35 53.181 37.154 -9.120 1.00 0.00 C ATOM 513 CE LYS A 35 53.272 37.254 -7.595 1.00 0.00 C ATOM 514 NZ LYS A 35 54.474 37.986 -7.166 1.00 0.00 N ATOM 0 H LYS A 35 50.605 37.499 -11.158 1.00 0.00 H new ATOM 0 HA LYS A 35 50.592 37.935 -8.999 1.00 0.00 H new ATOM 0 HB2 LYS A 35 52.130 40.399 -9.890 1.00 0.00 H new ATOM 0 HB3 LYS A 35 52.180 39.673 -8.296 1.00 0.00 H new ATOM 0 HG2 LYS A 35 53.107 38.373 -10.892 1.00 0.00 H new ATOM 0 HG3 LYS A 35 54.143 39.010 -9.631 1.00 0.00 H new ATOM 0 HD2 LYS A 35 52.270 36.620 -9.389 1.00 0.00 H new ATOM 0 HD3 LYS A 35 54.018 36.562 -9.490 1.00 0.00 H new ATOM 0 HE2 LYS A 35 52.384 37.756 -7.210 1.00 0.00 H new ATOM 0 HE3 LYS A 35 53.284 36.252 -7.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 54.545 37.960 -6.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 55.318 37.542 -7.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 54.410 38.974 -7.484 1.00 0.00 H new ATOM 528 N THR A 36 48.342 39.576 -9.623 1.00 0.00 N ATOM 529 CA THR A 36 47.135 40.149 -9.054 1.00 0.00 C ATOM 530 C THR A 36 46.837 39.457 -7.725 1.00 0.00 C ATOM 531 O THR A 36 46.239 40.055 -6.833 1.00 0.00 O ATOM 532 CB THR A 36 45.971 39.970 -10.033 1.00 0.00 C ATOM 533 OG1 THR A 36 45.827 38.605 -10.363 1.00 0.00 O ATOM 534 CG2 THR A 36 46.209 40.782 -11.307 1.00 0.00 C ATOM 0 H THR A 36 48.180 39.022 -10.464 1.00 0.00 H new ATOM 0 HA THR A 36 47.272 41.216 -8.876 1.00 0.00 H new ATOM 0 HB THR A 36 45.059 40.328 -9.554 1.00 0.00 H new ATOM 0 HG1 THR A 36 45.080 38.497 -10.988 1.00 0.00 H new ATOM 0 HG21 THR A 36 45.371 40.642 -11.990 1.00 0.00 H new ATOM 0 HG22 THR A 36 46.298 41.838 -11.054 1.00 0.00 H new ATOM 0 HG23 THR A 36 47.128 40.445 -11.787 1.00 0.00 H new