USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 238 hydrogens (2 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 Set 1.1: A 6 SER OG : rot 160:sc= 0.0326 USER MOD Set 1.2: A 23 LYS NZ :NH3+ -121:sc= -2.21! (180deg=-4.27!) USER MOD Set 2.1: A 7 LYS NZ :NH3+ 141:sc= 1.22 (180deg=-0.0303) USER MOD Set 2.2: A 10 TYR OH : rot -4:sc= 0.655 USER MOD Set 2.3: A 21 ASN :FLIP amide:sc= 0.34 F(o=-2.1!,f=2.2) USER MOD Set 3.1: A 1 VAL N :NH3+ -178:sc= -0.663 (180deg=-0.687) USER MOD Set 3.2: A 28 SER OG : rot -11:sc= 0.589 USER MOD Single : A 2 SER OG : rot 180:sc= -0.26 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -0.418 X(o=-0.42,f=0) USER MOD Single : A 17 THR OG1 : rot 120:sc= 0 USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.421 0.077 -0.608 1.00 1.00 N ATOM 2 CA VAL A 1 2.747 0.645 -0.987 1.00 1.00 C ATOM 3 C VAL A 1 3.740 -0.489 -1.243 1.00 1.00 C ATOM 4 O VAL A 1 4.711 -0.672 -0.529 1.00 1.00 O ATOM 5 CB VAL A 1 3.263 1.594 0.149 1.00 1.00 C ATOM 6 CG1 VAL A 1 2.335 2.821 0.242 1.00 1.00 C ATOM 7 CG2 VAL A 1 3.278 0.886 1.531 1.00 1.00 C ATOM 0 H1 VAL A 1 0.739 0.850 -0.468 1.00 1.00 H new ATOM 0 H2 VAL A 1 1.083 -0.550 -1.366 1.00 1.00 H new ATOM 0 H3 VAL A 1 1.515 -0.466 0.274 1.00 1.00 H new ATOM 0 HA VAL A 1 2.646 1.228 -1.902 1.00 1.00 H new ATOM 0 HB VAL A 1 4.283 1.887 -0.101 1.00 1.00 H new ATOM 0 HG11 VAL A 1 2.688 3.485 1.031 1.00 1.00 H new ATOM 0 HG12 VAL A 1 2.339 3.353 -0.709 1.00 1.00 H new ATOM 0 HG13 VAL A 1 1.321 2.494 0.471 1.00 1.00 H new ATOM 0 HG21 VAL A 1 3.642 1.578 2.290 1.00 1.00 H new ATOM 0 HG22 VAL A 1 2.268 0.565 1.786 1.00 1.00 H new ATOM 0 HG23 VAL A 1 3.935 0.017 1.488 1.00 1.00 H new ATOM 19 N SER A 2 3.437 -1.231 -2.282 1.00 1.00 N ATOM 20 CA SER A 2 4.269 -2.404 -2.710 1.00 1.00 C ATOM 21 C SER A 2 5.763 -2.135 -2.567 1.00 1.00 C ATOM 22 O SER A 2 6.281 -1.207 -3.159 1.00 1.00 O ATOM 23 CB SER A 2 3.949 -2.735 -4.176 1.00 1.00 C ATOM 24 OG SER A 2 2.555 -3.003 -4.182 1.00 1.00 O ATOM 0 H SER A 2 2.620 -1.067 -2.871 1.00 1.00 H new ATOM 0 HA SER A 2 4.024 -3.244 -2.060 1.00 1.00 H new ATOM 0 HB2 SER A 2 4.196 -1.902 -4.834 1.00 1.00 H new ATOM 0 HB3 SER A 2 4.521 -3.596 -4.523 1.00 1.00 H new ATOM 0 HG SER A 2 2.268 -3.224 -5.093 1.00 1.00 H new ATOM 30 N CYS A 3 6.400 -2.964 -1.778 1.00 1.00 N ATOM 31 CA CYS A 3 7.877 -2.795 -1.559 1.00 1.00 C ATOM 32 C CYS A 3 8.616 -4.073 -1.978 1.00 1.00 C ATOM 33 O CYS A 3 8.011 -4.954 -2.556 1.00 1.00 O ATOM 34 CB CYS A 3 8.075 -2.480 -0.082 1.00 1.00 C ATOM 35 SG CYS A 3 7.285 -3.681 0.986 1.00 1.00 S ATOM 0 H CYS A 3 5.971 -3.743 -1.279 1.00 1.00 H new ATOM 0 HA CYS A 3 8.284 -1.985 -2.164 1.00 1.00 H new ATOM 0 HB2 CYS A 3 9.142 -2.447 0.140 1.00 1.00 H new ATOM 0 HB3 CYS A 3 7.675 -1.489 0.132 1.00 1.00 H new ATOM 40 N THR A 4 9.894 -4.147 -1.684 1.00 1.00 N ATOM 41 CA THR A 4 10.681 -5.366 -2.065 1.00 1.00 C ATOM 42 C THR A 4 11.221 -6.105 -0.835 1.00 1.00 C ATOM 43 O THR A 4 11.116 -7.313 -0.749 1.00 1.00 O ATOM 44 CB THR A 4 11.847 -4.919 -2.972 1.00 1.00 C ATOM 45 OG1 THR A 4 11.213 -4.257 -4.060 1.00 1.00 O ATOM 46 CG2 THR A 4 12.571 -6.127 -3.605 1.00 1.00 C ATOM 0 H THR A 4 10.423 -3.422 -1.200 1.00 1.00 H new ATOM 0 HA THR A 4 10.027 -6.062 -2.591 1.00 1.00 H new ATOM 0 HB THR A 4 12.561 -4.327 -2.399 1.00 1.00 H new ATOM 0 HG1 THR A 4 11.893 -3.937 -4.689 1.00 1.00 H new ATOM 0 HG21 THR A 4 13.386 -5.773 -4.237 1.00 1.00 H new ATOM 0 HG22 THR A 4 12.973 -6.764 -2.817 1.00 1.00 H new ATOM 0 HG23 THR A 4 11.866 -6.698 -4.209 1.00 1.00 H new ATOM 54 N GLY A 5 11.779 -5.352 0.059 1.00 1.00 N ATOM 55 CA GLY A 5 12.350 -5.948 1.308 1.00 1.00 C ATOM 56 C GLY A 5 12.428 -4.930 2.447 1.00 1.00 C ATOM 57 O GLY A 5 12.016 -3.790 2.308 1.00 1.00 O ATOM 0 H GLY A 5 11.869 -4.339 -0.014 1.00 1.00 H new ATOM 0 HA2 GLY A 5 11.736 -6.793 1.619 1.00 1.00 H new ATOM 0 HA3 GLY A 5 13.347 -6.337 1.101 1.00 1.00 H new ATOM 61 N SER A 6 12.960 -5.386 3.558 1.00 1.00 N ATOM 62 CA SER A 6 13.113 -4.503 4.757 1.00 1.00 C ATOM 63 C SER A 6 13.890 -3.270 4.283 1.00 1.00 C ATOM 64 O SER A 6 13.437 -2.155 4.429 1.00 1.00 O ATOM 65 CB SER A 6 13.897 -5.256 5.844 1.00 1.00 C ATOM 66 OG SER A 6 13.058 -6.357 6.167 1.00 1.00 O ATOM 0 H SER A 6 13.297 -6.340 3.685 1.00 1.00 H new ATOM 0 HA SER A 6 12.151 -4.214 5.181 1.00 1.00 H new ATOM 0 HB2 SER A 6 14.869 -5.588 5.479 1.00 1.00 H new ATOM 0 HB3 SER A 6 14.081 -4.625 6.714 1.00 1.00 H new ATOM 0 HG SER A 6 13.589 -7.057 6.601 1.00 1.00 H new ATOM 72 N LYS A 7 15.046 -3.533 3.720 1.00 1.00 N ATOM 73 CA LYS A 7 15.948 -2.463 3.185 1.00 1.00 C ATOM 74 C LYS A 7 15.143 -1.472 2.326 1.00 1.00 C ATOM 75 O LYS A 7 15.343 -0.276 2.400 1.00 1.00 O ATOM 76 CB LYS A 7 17.049 -3.111 2.322 1.00 1.00 C ATOM 77 CG LYS A 7 17.788 -4.289 3.031 1.00 1.00 C ATOM 78 CD LYS A 7 18.503 -3.889 4.355 1.00 1.00 C ATOM 79 CE LYS A 7 17.545 -3.909 5.570 1.00 1.00 C ATOM 80 NZ LYS A 7 18.331 -3.719 6.822 1.00 1.00 N ATOM 0 H LYS A 7 15.413 -4.478 3.606 1.00 1.00 H new ATOM 0 HA LYS A 7 16.399 -1.925 4.019 1.00 1.00 H new ATOM 0 HB2 LYS A 7 16.605 -3.477 1.396 1.00 1.00 H new ATOM 0 HB3 LYS A 7 17.778 -2.349 2.047 1.00 1.00 H new ATOM 0 HG2 LYS A 7 17.068 -5.079 3.244 1.00 1.00 H new ATOM 0 HG3 LYS A 7 18.525 -4.706 2.345 1.00 1.00 H new ATOM 0 HD2 LYS A 7 19.332 -4.572 4.538 1.00 1.00 H new ATOM 0 HD3 LYS A 7 18.929 -2.892 4.248 1.00 1.00 H new ATOM 0 HE2 LYS A 7 16.799 -3.120 5.472 1.00 1.00 H new ATOM 0 HE3 LYS A 7 17.005 -4.855 5.606 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 17.800 -3.108 7.476 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 18.499 -4.642 7.270 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 19.243 -3.273 6.595 1.00 1.00 H new ATOM 94 N ASP A 8 14.254 -2.018 1.532 1.00 1.00 N ATOM 95 CA ASP A 8 13.391 -1.184 0.637 1.00 1.00 C ATOM 96 C ASP A 8 12.552 -0.253 1.524 1.00 1.00 C ATOM 97 O ASP A 8 12.440 0.915 1.267 1.00 1.00 O ATOM 98 CB ASP A 8 12.474 -2.110 -0.165 1.00 1.00 C ATOM 99 CG ASP A 8 11.877 -1.358 -1.369 1.00 1.00 C ATOM 100 OD1 ASP A 8 12.656 -1.046 -2.254 1.00 1.00 O ATOM 101 OD2 ASP A 8 10.678 -1.137 -1.340 1.00 1.00 O ATOM 0 H ASP A 8 14.087 -3.022 1.465 1.00 1.00 H new ATOM 0 HA ASP A 8 13.994 -0.595 -0.054 1.00 1.00 H new ATOM 0 HB2 ASP A 8 13.035 -2.978 -0.511 1.00 1.00 H new ATOM 0 HB3 ASP A 8 11.673 -2.482 0.474 1.00 1.00 H new ATOM 106 N CYS A 9 11.992 -0.848 2.548 1.00 1.00 N ATOM 107 CA CYS A 9 11.138 -0.086 3.519 1.00 1.00 C ATOM 108 C CYS A 9 11.893 0.936 4.381 1.00 1.00 C ATOM 109 O CYS A 9 11.250 1.750 5.012 1.00 1.00 O ATOM 110 CB CYS A 9 10.437 -1.062 4.470 1.00 1.00 C ATOM 111 SG CYS A 9 8.985 -1.974 3.900 1.00 1.00 S ATOM 0 H CYS A 9 12.090 -1.842 2.757 1.00 1.00 H new ATOM 0 HA CYS A 9 10.437 0.471 2.897 1.00 1.00 H new ATOM 0 HB2 CYS A 9 11.178 -1.795 4.790 1.00 1.00 H new ATOM 0 HB3 CYS A 9 10.142 -0.499 5.356 1.00 1.00 H new ATOM 116 N TYR A 10 13.203 0.898 4.393 1.00 1.00 N ATOM 117 CA TYR A 10 14.003 1.872 5.210 1.00 1.00 C ATOM 118 C TYR A 10 13.912 3.326 4.717 1.00 1.00 C ATOM 119 O TYR A 10 13.941 4.240 5.517 1.00 1.00 O ATOM 120 CB TYR A 10 15.460 1.412 5.198 1.00 1.00 C ATOM 121 CG TYR A 10 15.715 0.299 6.246 1.00 1.00 C ATOM 122 CD1 TYR A 10 14.773 -0.658 6.536 1.00 1.00 C ATOM 123 CD2 TYR A 10 16.924 0.257 6.917 1.00 1.00 C ATOM 124 CE1 TYR A 10 15.026 -1.640 7.464 1.00 1.00 C ATOM 125 CE2 TYR A 10 17.179 -0.715 7.848 1.00 1.00 C ATOM 126 CZ TYR A 10 16.232 -1.678 8.128 1.00 1.00 C ATOM 127 OH TYR A 10 16.483 -2.669 9.059 1.00 1.00 O ATOM 0 H TYR A 10 13.761 0.226 3.866 1.00 1.00 H new ATOM 0 HA TYR A 10 13.585 1.877 6.217 1.00 1.00 H new ATOM 0 HB2 TYR A 10 15.718 1.044 4.205 1.00 1.00 H new ATOM 0 HB3 TYR A 10 16.112 2.261 5.402 1.00 1.00 H new ATOM 0 HD1 TYR A 10 13.820 -0.639 6.028 1.00 1.00 H new ATOM 0 HD2 TYR A 10 17.677 1.001 6.704 1.00 1.00 H new ATOM 0 HE1 TYR A 10 14.274 -2.387 7.674 1.00 1.00 H new ATOM 0 HE2 TYR A 10 18.127 -0.727 8.366 1.00 1.00 H new ATOM 0 HH TYR A 10 15.682 -3.222 9.172 1.00 1.00 H new ATOM 137 N ALA A 11 13.808 3.504 3.425 1.00 1.00 N ATOM 138 CA ALA A 11 13.714 4.885 2.855 1.00 1.00 C ATOM 139 C ALA A 11 12.354 5.548 3.198 1.00 1.00 C ATOM 140 O ALA A 11 12.353 6.680 3.648 1.00 1.00 O ATOM 141 CB ALA A 11 13.902 4.800 1.329 1.00 1.00 C ATOM 0 H ALA A 11 13.784 2.751 2.737 1.00 1.00 H new ATOM 0 HA ALA A 11 14.495 5.506 3.294 1.00 1.00 H new ATOM 0 HB1 ALA A 11 13.836 5.799 0.898 1.00 1.00 H new ATOM 0 HB2 ALA A 11 14.880 4.372 1.106 1.00 1.00 H new ATOM 0 HB3 ALA A 11 13.124 4.168 0.901 1.00 1.00 H new ATOM 147 N PRO A 12 11.239 4.865 2.998 1.00 1.00 N ATOM 148 CA PRO A 12 9.891 5.421 3.292 1.00 1.00 C ATOM 149 C PRO A 12 9.857 5.487 4.814 1.00 1.00 C ATOM 150 O PRO A 12 9.408 6.465 5.359 1.00 1.00 O ATOM 151 CB PRO A 12 8.911 4.424 2.680 1.00 1.00 C ATOM 152 CG PRO A 12 9.661 3.107 2.880 1.00 1.00 C ATOM 153 CD PRO A 12 11.116 3.471 2.496 1.00 1.00 C ATOM 0 HA PRO A 12 9.649 6.405 2.892 1.00 1.00 H new ATOM 0 HB2 PRO A 12 7.947 4.430 3.189 1.00 1.00 H new ATOM 0 HB3 PRO A 12 8.717 4.631 1.628 1.00 1.00 H new ATOM 0 HG2 PRO A 12 9.591 2.756 3.909 1.00 1.00 H new ATOM 0 HG3 PRO A 12 9.262 2.315 2.245 1.00 1.00 H new ATOM 0 HD2 PRO A 12 11.839 2.805 2.966 1.00 1.00 H new ATOM 0 HD3 PRO A 12 11.279 3.411 1.420 1.00 1.00 H new ATOM 161 N CYS A 13 10.323 4.430 5.436 1.00 1.00 N ATOM 162 CA CYS A 13 10.370 4.368 6.949 1.00 1.00 C ATOM 163 C CYS A 13 10.914 5.678 7.530 1.00 1.00 C ATOM 164 O CYS A 13 10.282 6.379 8.297 1.00 1.00 O ATOM 165 CB CYS A 13 11.291 3.229 7.364 1.00 1.00 C ATOM 166 SG CYS A 13 12.207 3.273 8.925 1.00 1.00 S ATOM 0 H CYS A 13 10.677 3.597 4.965 1.00 1.00 H new ATOM 0 HA CYS A 13 9.360 4.208 7.326 1.00 1.00 H new ATOM 0 HB2 CYS A 13 10.687 2.322 7.377 1.00 1.00 H new ATOM 0 HB3 CYS A 13 12.027 3.111 6.568 1.00 1.00 H new ATOM 171 N ARG A 14 12.120 5.906 7.088 1.00 1.00 N ATOM 172 CA ARG A 14 12.910 7.110 7.478 1.00 1.00 C ATOM 173 C ARG A 14 12.156 8.403 7.167 1.00 1.00 C ATOM 174 O ARG A 14 11.874 9.192 8.048 1.00 1.00 O ATOM 175 CB ARG A 14 14.234 7.054 6.731 1.00 1.00 C ATOM 176 CG ARG A 14 15.110 8.214 7.028 1.00 1.00 C ATOM 177 CD ARG A 14 16.472 8.069 6.295 1.00 1.00 C ATOM 178 NE ARG A 14 17.370 9.248 6.557 1.00 1.00 N ATOM 179 CZ ARG A 14 17.000 10.253 7.308 1.00 1.00 C ATOM 180 NH1 ARG A 14 16.351 11.244 6.760 1.00 1.00 N ATOM 181 NH2 ARG A 14 17.291 10.231 8.580 1.00 1.00 N ATOM 0 H ARG A 14 12.609 5.282 6.447 1.00 1.00 H new ATOM 0 HA ARG A 14 13.082 7.108 8.554 1.00 1.00 H new ATOM 0 HB2 ARG A 14 14.756 6.134 6.994 1.00 1.00 H new ATOM 0 HB3 ARG A 14 14.040 7.016 5.659 1.00 1.00 H new ATOM 0 HG2 ARG A 14 14.620 9.137 6.717 1.00 1.00 H new ATOM 0 HG3 ARG A 14 15.275 8.287 8.103 1.00 1.00 H new ATOM 0 HD2 ARG A 14 16.966 7.154 6.622 1.00 1.00 H new ATOM 0 HD3 ARG A 14 16.301 7.973 5.223 1.00 1.00 H new ATOM 0 HE ARG A 14 18.298 9.264 6.135 1.00 1.00 H new ATOM 0 HH11 ARG A 14 16.140 11.226 5.762 1.00 1.00 H new ATOM 0 HH12 ARG A 14 16.054 12.036 7.330 1.00 1.00 H new ATOM 0 HH21 ARG A 14 17.799 9.439 8.973 1.00 1.00 H new ATOM 0 HH22 ARG A 14 17.010 11.006 9.181 1.00 1.00 H new ATOM 195 N LYS A 15 11.859 8.558 5.902 1.00 1.00 N ATOM 196 CA LYS A 15 11.124 9.765 5.409 1.00 1.00 C ATOM 197 C LYS A 15 9.805 10.022 6.165 1.00 1.00 C ATOM 198 O LYS A 15 9.459 11.147 6.469 1.00 1.00 O ATOM 199 CB LYS A 15 10.852 9.560 3.895 1.00 1.00 C ATOM 200 CG LYS A 15 10.170 10.791 3.220 1.00 1.00 C ATOM 201 CD LYS A 15 11.185 11.858 2.711 1.00 1.00 C ATOM 202 CE LYS A 15 12.038 12.465 3.838 1.00 1.00 C ATOM 203 NZ LYS A 15 12.839 13.603 3.304 1.00 1.00 N ATOM 0 H LYS A 15 12.100 7.885 5.174 1.00 1.00 H new ATOM 0 HA LYS A 15 11.740 10.646 5.587 1.00 1.00 H new ATOM 0 HB2 LYS A 15 11.794 9.352 3.388 1.00 1.00 H new ATOM 0 HB3 LYS A 15 10.218 8.683 3.762 1.00 1.00 H new ATOM 0 HG2 LYS A 15 9.564 10.447 2.381 1.00 1.00 H new ATOM 0 HG3 LYS A 15 9.491 11.257 3.934 1.00 1.00 H new ATOM 0 HD2 LYS A 15 11.843 11.401 1.971 1.00 1.00 H new ATOM 0 HD3 LYS A 15 10.641 12.656 2.205 1.00 1.00 H new ATOM 0 HE2 LYS A 15 11.396 12.809 4.649 1.00 1.00 H new ATOM 0 HE3 LYS A 15 12.700 11.706 4.255 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 13.414 14.011 4.068 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 13.463 13.262 2.545 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 12.199 14.331 2.926 1.00 1.00 H new ATOM 217 N GLN A 16 9.120 8.943 6.439 1.00 1.00 N ATOM 218 CA GLN A 16 7.811 8.969 7.152 1.00 1.00 C ATOM 219 C GLN A 16 7.903 9.331 8.632 1.00 1.00 C ATOM 220 O GLN A 16 7.471 10.380 9.063 1.00 1.00 O ATOM 221 CB GLN A 16 7.148 7.572 7.017 1.00 1.00 C ATOM 222 CG GLN A 16 5.736 7.561 7.639 1.00 1.00 C ATOM 223 CD GLN A 16 5.164 6.139 7.552 1.00 1.00 C ATOM 224 OE1 GLN A 16 4.940 5.607 6.483 1.00 1.00 O ATOM 225 NE2 GLN A 16 4.919 5.492 8.657 1.00 1.00 N ATOM 0 H GLN A 16 9.430 8.005 6.185 1.00 1.00 H new ATOM 0 HA GLN A 16 7.220 9.756 6.684 1.00 1.00 H new ATOM 0 HB2 GLN A 16 7.086 7.296 5.964 1.00 1.00 H new ATOM 0 HB3 GLN A 16 7.770 6.823 7.507 1.00 1.00 H new ATOM 0 HG2 GLN A 16 5.780 7.887 8.678 1.00 1.00 H new ATOM 0 HG3 GLN A 16 5.087 8.261 7.113 1.00 1.00 H new ATOM 0 HE21 GLN A 16 5.105 5.933 9.558 1.00 1.00 H new ATOM 0 HE22 GLN A 16 4.542 4.545 8.621 1.00 1.00 H new ATOM 234 N THR A 17 8.484 8.401 9.343 1.00 1.00 N ATOM 235 CA THR A 17 8.682 8.495 10.803 1.00 1.00 C ATOM 236 C THR A 17 10.131 8.346 11.278 1.00 1.00 C ATOM 237 O THR A 17 10.629 9.198 11.987 1.00 1.00 O ATOM 238 CB THR A 17 7.735 7.411 11.406 1.00 1.00 C ATOM 239 OG1 THR A 17 8.150 7.185 12.748 1.00 1.00 O ATOM 240 CG2 THR A 17 7.850 6.046 10.667 1.00 1.00 C ATOM 0 H THR A 17 8.845 7.537 8.938 1.00 1.00 H new ATOM 0 HA THR A 17 8.441 9.501 11.147 1.00 1.00 H new ATOM 0 HB THR A 17 6.710 7.771 11.319 1.00 1.00 H new ATOM 0 HG1 THR A 17 7.413 7.395 13.358 1.00 1.00 H new ATOM 0 HG21 THR A 17 7.171 5.326 11.125 1.00 1.00 H new ATOM 0 HG22 THR A 17 7.586 6.177 9.618 1.00 1.00 H new ATOM 0 HG23 THR A 17 8.873 5.677 10.741 1.00 1.00 H new ATOM 248 N GLY A 18 10.757 7.271 10.876 1.00 1.00 N ATOM 249 CA GLY A 18 12.169 7.013 11.284 1.00 1.00 C ATOM 250 C GLY A 18 12.136 5.790 12.194 1.00 1.00 C ATOM 251 O GLY A 18 12.367 5.882 13.384 1.00 1.00 O ATOM 0 H GLY A 18 10.346 6.555 10.277 1.00 1.00 H new ATOM 0 HA2 GLY A 18 12.798 6.832 10.413 1.00 1.00 H new ATOM 0 HA3 GLY A 18 12.586 7.874 11.806 1.00 1.00 H new ATOM 255 N CYS A 19 11.845 4.672 11.580 1.00 1.00 N ATOM 256 CA CYS A 19 11.765 3.375 12.310 1.00 1.00 C ATOM 257 C CYS A 19 13.199 2.798 12.424 1.00 1.00 C ATOM 258 O CYS A 19 14.108 3.336 11.821 1.00 1.00 O ATOM 259 CB CYS A 19 10.852 2.440 11.495 1.00 1.00 C ATOM 260 SG CYS A 19 11.597 1.694 10.025 1.00 1.00 S ATOM 0 H CYS A 19 11.655 4.605 10.580 1.00 1.00 H new ATOM 0 HA CYS A 19 11.355 3.491 13.313 1.00 1.00 H new ATOM 0 HB2 CYS A 19 10.507 1.640 12.150 1.00 1.00 H new ATOM 0 HB3 CYS A 19 9.971 3.002 11.187 1.00 1.00 H new ATOM 265 N PRO A 20 13.380 1.732 13.175 1.00 1.00 N ATOM 266 CA PRO A 20 14.692 1.048 13.300 1.00 1.00 C ATOM 267 C PRO A 20 14.795 -0.034 12.227 1.00 1.00 C ATOM 268 O PRO A 20 15.649 0.014 11.363 1.00 1.00 O ATOM 269 CB PRO A 20 14.670 0.554 14.741 1.00 1.00 C ATOM 270 CG PRO A 20 13.172 0.200 15.006 1.00 1.00 C ATOM 271 CD PRO A 20 12.345 1.076 14.021 1.00 1.00 C ATOM 0 HA PRO A 20 15.579 1.659 13.130 1.00 1.00 H new ATOM 0 HB2 PRO A 20 15.313 -0.316 14.873 1.00 1.00 H new ATOM 0 HB3 PRO A 20 15.025 1.321 15.430 1.00 1.00 H new ATOM 0 HG2 PRO A 20 12.986 -0.860 14.836 1.00 1.00 H new ATOM 0 HG3 PRO A 20 12.898 0.410 16.040 1.00 1.00 H new ATOM 0 HD2 PRO A 20 11.664 0.471 13.423 1.00 1.00 H new ATOM 0 HD3 PRO A 20 11.738 1.810 14.551 1.00 1.00 H new ATOM 279 N ASN A 21 13.918 -0.999 12.324 1.00 1.00 N ATOM 280 CA ASN A 21 13.874 -2.128 11.371 1.00 1.00 C ATOM 281 C ASN A 21 12.438 -2.185 10.844 1.00 1.00 C ATOM 282 O ASN A 21 11.495 -2.030 11.596 1.00 1.00 O ATOM 283 CB ASN A 21 14.240 -3.437 12.101 1.00 1.00 C ATOM 284 CG ASN A 21 14.319 -4.635 11.133 1.00 1.00 C ATOM 285 OD1 ASN A 21 14.269 -4.454 9.838 1.00 1.00 O flip ATOM 286 ND2 ASN A 21 14.435 -5.768 11.555 1.00 1.00 N flip ATOM 0 H ASN A 21 13.208 -1.044 13.055 1.00 1.00 H new ATOM 0 HA ASN A 21 14.583 -1.999 10.553 1.00 1.00 H new ATOM 0 HB2 ASN A 21 15.198 -3.315 12.606 1.00 1.00 H new ATOM 0 HB3 ASN A 21 13.497 -3.642 12.872 1.00 1.00 H new ATOM 0 HD21 ASN A 21 14.476 -5.936 12.560 1.00 1.00 H new ATOM 0 HD22 ASN A 21 14.491 -6.551 10.904 1.00 1.00 H new ATOM 293 N ALA A 22 12.329 -2.410 9.563 1.00 1.00 N ATOM 294 CA ALA A 22 10.999 -2.496 8.893 1.00 1.00 C ATOM 295 C ALA A 22 10.863 -3.861 8.214 1.00 1.00 C ATOM 296 O ALA A 22 11.844 -4.559 8.037 1.00 1.00 O ATOM 297 CB ALA A 22 10.916 -1.368 7.863 1.00 1.00 C ATOM 0 H ALA A 22 13.125 -2.541 8.938 1.00 1.00 H new ATOM 0 HA ALA A 22 10.189 -2.391 9.615 1.00 1.00 H new ATOM 0 HB1 ALA A 22 9.951 -1.408 7.357 1.00 1.00 H new ATOM 0 HB2 ALA A 22 11.023 -0.407 8.366 1.00 1.00 H new ATOM 0 HB3 ALA A 22 11.715 -1.485 7.131 1.00 1.00 H new ATOM 303 N LYS A 23 9.648 -4.192 7.857 1.00 1.00 N ATOM 304 CA LYS A 23 9.364 -5.497 7.178 1.00 1.00 C ATOM 305 C LYS A 23 8.669 -5.134 5.859 1.00 1.00 C ATOM 306 O LYS A 23 8.122 -4.053 5.748 1.00 1.00 O ATOM 307 CB LYS A 23 8.455 -6.335 8.117 1.00 1.00 C ATOM 308 CG LYS A 23 8.217 -7.775 7.587 1.00 1.00 C ATOM 309 CD LYS A 23 9.282 -8.814 8.058 1.00 1.00 C ATOM 310 CE LYS A 23 10.733 -8.490 7.635 1.00 1.00 C ATOM 311 NZ LYS A 23 11.330 -7.445 8.517 1.00 1.00 N ATOM 0 H LYS A 23 8.827 -3.606 8.009 1.00 1.00 H new ATOM 0 HA LYS A 23 10.253 -6.092 6.970 1.00 1.00 H new ATOM 0 HB2 LYS A 23 8.910 -6.386 9.106 1.00 1.00 H new ATOM 0 HB3 LYS A 23 7.495 -5.831 8.233 1.00 1.00 H new ATOM 0 HG2 LYS A 23 7.231 -8.110 7.909 1.00 1.00 H new ATOM 0 HG3 LYS A 23 8.205 -7.752 6.497 1.00 1.00 H new ATOM 0 HD2 LYS A 23 9.243 -8.887 9.145 1.00 1.00 H new ATOM 0 HD3 LYS A 23 9.013 -9.794 7.663 1.00 1.00 H new ATOM 0 HE2 LYS A 23 11.338 -9.396 7.678 1.00 1.00 H new ATOM 0 HE3 LYS A 23 10.745 -8.147 6.600 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 11.615 -6.627 7.942 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 10.628 -7.145 9.223 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 12.164 -7.834 9.001 1.00 1.00 H new ATOM 325 N CYS A 24 8.704 -6.024 4.898 1.00 1.00 N ATOM 326 CA CYS A 24 8.050 -5.729 3.583 1.00 1.00 C ATOM 327 C CYS A 24 7.234 -6.834 2.886 1.00 1.00 C ATOM 328 O CYS A 24 7.471 -8.010 3.080 1.00 1.00 O ATOM 329 CB CYS A 24 9.132 -5.278 2.619 1.00 1.00 C ATOM 330 SG CYS A 24 8.596 -5.210 0.900 1.00 1.00 S ATOM 0 H CYS A 24 9.154 -6.937 4.965 1.00 1.00 H new ATOM 0 HA CYS A 24 7.299 -4.981 3.837 1.00 1.00 H new ATOM 0 HB2 CYS A 24 9.484 -4.291 2.919 1.00 1.00 H new ATOM 0 HB3 CYS A 24 9.981 -5.957 2.698 1.00 1.00 H new ATOM 335 N ILE A 25 6.295 -6.366 2.089 1.00 1.00 N ATOM 336 CA ILE A 25 5.374 -7.206 1.283 1.00 1.00 C ATOM 337 C ILE A 25 5.397 -6.609 -0.138 1.00 1.00 C ATOM 338 O ILE A 25 5.470 -5.403 -0.325 1.00 1.00 O ATOM 339 CB ILE A 25 3.923 -7.146 1.859 1.00 1.00 C ATOM 340 CG1 ILE A 25 3.894 -7.398 3.398 1.00 1.00 C ATOM 341 CG2 ILE A 25 3.044 -8.182 1.126 1.00 1.00 C ATOM 342 CD1 ILE A 25 4.384 -8.810 3.775 1.00 1.00 C ATOM 0 H ILE A 25 6.131 -5.367 1.967 1.00 1.00 H new ATOM 0 HA ILE A 25 5.683 -8.251 1.294 1.00 1.00 H new ATOM 0 HB ILE A 25 3.530 -6.143 1.694 1.00 1.00 H new ATOM 0 HG12 ILE A 25 4.518 -6.656 3.896 1.00 1.00 H new ATOM 0 HG13 ILE A 25 2.878 -7.259 3.766 1.00 1.00 H new ATOM 0 HG21 ILE A 25 2.030 -8.145 1.524 1.00 1.00 H new ATOM 0 HG22 ILE A 25 3.025 -7.954 0.060 1.00 1.00 H new ATOM 0 HG23 ILE A 25 3.456 -9.180 1.276 1.00 1.00 H new ATOM 0 HD11 ILE A 25 4.343 -8.932 4.857 1.00 1.00 H new ATOM 0 HD12 ILE A 25 3.745 -9.555 3.301 1.00 1.00 H new ATOM 0 HD13 ILE A 25 5.411 -8.942 3.433 1.00 1.00 H new ATOM 354 N ASN A 26 5.308 -7.470 -1.125 1.00 1.00 N ATOM 355 CA ASN A 26 5.326 -6.995 -2.552 1.00 1.00 C ATOM 356 C ASN A 26 4.023 -6.290 -2.961 1.00 1.00 C ATOM 357 O ASN A 26 3.763 -6.052 -4.125 1.00 1.00 O ATOM 358 CB ASN A 26 5.581 -8.216 -3.453 1.00 1.00 C ATOM 359 CG ASN A 26 6.944 -8.826 -3.089 1.00 1.00 C ATOM 360 OD1 ASN A 26 7.975 -8.193 -3.207 1.00 1.00 O ATOM 361 ND2 ASN A 26 6.988 -10.051 -2.641 1.00 1.00 N ATOM 0 H ASN A 26 5.224 -8.480 -1.007 1.00 1.00 H new ATOM 0 HA ASN A 26 6.117 -6.253 -2.663 1.00 1.00 H new ATOM 0 HB2 ASN A 26 4.790 -8.954 -3.321 1.00 1.00 H new ATOM 0 HB3 ASN A 26 5.568 -7.920 -4.502 1.00 1.00 H new ATOM 0 HD21 ASN A 26 7.884 -10.471 -2.392 1.00 1.00 H new ATOM 0 HD22 ASN A 26 6.127 -10.588 -2.539 1.00 1.00 H new ATOM 368 N LYS A 27 3.253 -5.981 -1.952 1.00 1.00 N ATOM 369 CA LYS A 27 1.954 -5.297 -2.082 1.00 1.00 C ATOM 370 C LYS A 27 1.957 -4.042 -1.199 1.00 1.00 C ATOM 371 O LYS A 27 1.403 -3.025 -1.568 1.00 1.00 O ATOM 372 CB LYS A 27 0.825 -6.225 -1.635 1.00 1.00 C ATOM 373 CG LYS A 27 0.581 -7.362 -2.677 1.00 1.00 C ATOM 374 CD LYS A 27 1.525 -8.575 -2.467 1.00 1.00 C ATOM 375 CE LYS A 27 1.048 -9.412 -1.265 1.00 1.00 C ATOM 376 NZ LYS A 27 2.019 -10.510 -0.996 1.00 1.00 N ATOM 0 H LYS A 27 3.500 -6.195 -0.986 1.00 1.00 H new ATOM 0 HA LYS A 27 1.796 -5.021 -3.125 1.00 1.00 H new ATOM 0 HB2 LYS A 27 1.072 -6.662 -0.667 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -0.091 -5.649 -1.500 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -0.454 -7.696 -2.609 1.00 1.00 H new ATOM 0 HG3 LYS A 27 0.723 -6.965 -3.682 1.00 1.00 H new ATOM 0 HD2 LYS A 27 1.544 -9.192 -3.366 1.00 1.00 H new ATOM 0 HD3 LYS A 27 2.544 -8.228 -2.297 1.00 1.00 H new ATOM 0 HE2 LYS A 27 0.950 -8.777 -0.384 1.00 1.00 H new ATOM 0 HE3 LYS A 27 0.062 -9.829 -1.469 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 1.692 -11.071 -0.184 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 2.091 -11.122 -1.834 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 2.952 -10.104 -0.783 1.00 1.00 H new ATOM 390 N SER A 28 2.589 -4.165 -0.060 1.00 1.00 N ATOM 391 CA SER A 28 2.681 -3.042 0.909 1.00 1.00 C ATOM 392 C SER A 28 3.893 -3.221 1.814 1.00 1.00 C ATOM 393 O SER A 28 4.562 -4.231 1.795 1.00 1.00 O ATOM 394 CB SER A 28 1.404 -2.997 1.775 1.00 1.00 C ATOM 395 OG SER A 28 0.356 -2.687 0.867 1.00 1.00 O ATOM 0 H SER A 28 3.055 -5.020 0.242 1.00 1.00 H new ATOM 0 HA SER A 28 2.784 -2.110 0.353 1.00 1.00 H new ATOM 0 HB2 SER A 28 1.228 -3.952 2.269 1.00 1.00 H new ATOM 0 HB3 SER A 28 1.484 -2.243 2.558 1.00 1.00 H new ATOM 0 HG SER A 28 0.738 -2.416 0.006 1.00 1.00 H new ATOM 401 N CYS A 29 4.139 -2.209 2.596 1.00 1.00 N ATOM 402 CA CYS A 29 5.273 -2.233 3.542 1.00 1.00 C ATOM 403 C CYS A 29 4.801 -2.205 4.994 1.00 1.00 C ATOM 404 O CYS A 29 3.662 -1.896 5.286 1.00 1.00 O ATOM 405 CB CYS A 29 6.169 -1.052 3.290 1.00 1.00 C ATOM 406 SG CYS A 29 7.477 -0.779 4.512 1.00 1.00 S ATOM 0 H CYS A 29 3.587 -1.351 2.615 1.00 1.00 H new ATOM 0 HA CYS A 29 5.818 -3.163 3.380 1.00 1.00 H new ATOM 0 HB2 CYS A 29 6.632 -1.174 2.311 1.00 1.00 H new ATOM 0 HB3 CYS A 29 5.551 -0.155 3.241 1.00 1.00 H new ATOM 411 N LYS A 30 5.733 -2.538 5.843 1.00 1.00 N ATOM 412 CA LYS A 30 5.503 -2.580 7.317 1.00 1.00 C ATOM 413 C LYS A 30 6.561 -1.747 8.044 1.00 1.00 C ATOM 414 O LYS A 30 7.746 -1.945 7.858 1.00 1.00 O ATOM 415 CB LYS A 30 5.554 -4.057 7.780 1.00 1.00 C ATOM 416 CG LYS A 30 4.161 -4.722 7.644 1.00 1.00 C ATOM 417 CD LYS A 30 3.373 -4.653 8.985 1.00 1.00 C ATOM 418 CE LYS A 30 3.227 -3.211 9.512 1.00 1.00 C ATOM 419 NZ LYS A 30 2.407 -3.208 10.755 1.00 1.00 N ATOM 0 H LYS A 30 6.681 -2.792 5.565 1.00 1.00 H new ATOM 0 HA LYS A 30 4.527 -2.156 7.554 1.00 1.00 H new ATOM 0 HB2 LYS A 30 6.284 -4.605 7.184 1.00 1.00 H new ATOM 0 HB3 LYS A 30 5.887 -4.107 8.817 1.00 1.00 H new ATOM 0 HG2 LYS A 30 3.592 -4.224 6.859 1.00 1.00 H new ATOM 0 HG3 LYS A 30 4.279 -5.762 7.341 1.00 1.00 H new ATOM 0 HD2 LYS A 30 2.383 -5.086 8.843 1.00 1.00 H new ATOM 0 HD3 LYS A 30 3.882 -5.260 9.733 1.00 1.00 H new ATOM 0 HE2 LYS A 30 4.211 -2.786 9.713 1.00 1.00 H new ATOM 0 HE3 LYS A 30 2.758 -2.583 8.755 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 2.312 -2.234 11.106 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 1.464 -3.596 10.550 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 2.872 -3.793 11.479 1.00 1.00 H new ATOM 433 N CYS A 31 6.069 -0.847 8.856 1.00 1.00 N ATOM 434 CA CYS A 31 6.933 0.057 9.662 1.00 1.00 C ATOM 435 C CYS A 31 6.831 -0.265 11.148 1.00 1.00 C ATOM 436 O CYS A 31 5.898 -0.916 11.579 1.00 1.00 O ATOM 437 CB CYS A 31 6.474 1.512 9.442 1.00 1.00 C ATOM 438 SG CYS A 31 6.856 2.664 10.783 1.00 1.00 S ATOM 0 H CYS A 31 5.069 -0.700 8.995 1.00 1.00 H new ATOM 0 HA CYS A 31 7.967 -0.080 9.344 1.00 1.00 H new ATOM 0 HB2 CYS A 31 6.933 1.884 8.526 1.00 1.00 H new ATOM 0 HB3 CYS A 31 5.396 1.514 9.282 1.00 1.00 H new ATOM 443 N TYR A 32 7.808 0.184 11.887 1.00 1.00 N ATOM 444 CA TYR A 32 7.889 -0.011 13.328 1.00 1.00 C ATOM 445 C TYR A 32 7.645 1.340 13.919 1.00 1.00 C ATOM 446 O TYR A 32 6.529 1.637 14.302 1.00 1.00 O ATOM 447 CB TYR A 32 9.270 -0.588 13.487 1.00 1.00 C ATOM 448 CG TYR A 32 9.206 -2.074 13.854 1.00 1.00 C ATOM 449 CD1 TYR A 32 8.677 -2.972 12.943 1.00 1.00 C ATOM 450 CD2 TYR A 32 9.660 -2.542 15.070 1.00 1.00 C ATOM 451 CE1 TYR A 32 8.603 -4.313 13.240 1.00 1.00 C ATOM 452 CE2 TYR A 32 9.585 -3.888 15.366 1.00 1.00 C ATOM 453 CZ TYR A 32 9.057 -4.781 14.453 1.00 1.00 C ATOM 454 OH TYR A 32 8.986 -6.125 14.757 1.00 1.00 O ATOM 0 H TYR A 32 8.594 0.710 11.505 1.00 1.00 H new ATOM 0 HA TYR A 32 7.180 -0.675 13.823 1.00 1.00 H new ATOM 0 HB2 TYR A 32 9.829 -0.463 12.560 1.00 1.00 H new ATOM 0 HB3 TYR A 32 9.809 -0.042 14.261 1.00 1.00 H new ATOM 0 HD1 TYR A 32 8.318 -2.616 11.989 1.00 1.00 H new ATOM 0 HD2 TYR A 32 10.075 -1.854 15.792 1.00 1.00 H new ATOM 0 HE1 TYR A 32 8.187 -5.001 12.519 1.00 1.00 H new ATOM 0 HE2 TYR A 32 9.942 -4.247 16.320 1.00 1.00 H new ATOM 0 HH TYR A 32 9.352 -6.277 15.653 1.00 1.00 H new ATOM 464 N GLY A 33 8.696 2.108 13.970 1.00 1.00 N ATOM 465 CA GLY A 33 8.695 3.475 14.488 1.00 1.00 C ATOM 466 C GLY A 33 7.316 4.119 14.676 1.00 1.00 C ATOM 467 O GLY A 33 6.843 4.288 15.781 1.00 1.00 O ATOM 0 H GLY A 33 9.614 1.804 13.645 1.00 1.00 H new ATOM 0 HA2 GLY A 33 9.211 3.479 15.448 1.00 1.00 H new ATOM 0 HA3 GLY A 33 9.277 4.100 13.811 1.00 1.00 H new ATOM 471 N CYS A 34 6.761 4.441 13.529 1.00 1.00 N ATOM 472 CA CYS A 34 5.412 5.078 13.364 1.00 1.00 C ATOM 473 C CYS A 34 4.487 4.980 14.589 1.00 1.00 C ATOM 474 O CYS A 34 4.067 5.969 15.156 1.00 1.00 O ATOM 475 CB CYS A 34 4.778 4.411 12.124 1.00 1.00 C ATOM 476 SG CYS A 34 5.184 2.660 11.920 1.00 1.00 S ATOM 0 H CYS A 34 7.227 4.274 12.637 1.00 1.00 H new ATOM 0 HA CYS A 34 5.544 6.153 13.243 1.00 1.00 H new ATOM 0 HB2 CYS A 34 3.695 4.514 12.186 1.00 1.00 H new ATOM 0 HB3 CYS A 34 5.099 4.951 11.233 1.00 1.00 H new HETATM 481 N NH2 A 35 4.149 3.797 15.025 1.00 1.00 N TER 484 NH2 A 35