USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=7 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 GLY N :NH3+ -116:sc= 0.0729 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= -0.0013 USER MOD Single : A 3 GLN : amide:sc= -0.137 X(o=-0.14,f=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.233 USER MOD Single : A 7 THR OG1 : rot 15:sc= 1.02 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= -4.27! USER MOD Single : A 27 GLN : amide:sc= 0 K(o=0,f=-1.2!) USER MOD Single : A 29 ASN : amide:sc= 0.638 K(o=0.64,f=-7.9!) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -3.036 -25.111 -0.211 1.00 0.00 N ATOM 2 CA GLY A 1 -2.629 -23.762 0.270 1.00 0.00 C ATOM 3 C GLY A 1 -3.550 -22.666 -0.231 1.00 0.00 C ATOM 4 O GLY A 1 -4.379 -22.898 -1.112 1.00 0.00 O ATOM 0 H1 GLY A 1 -3.308 -25.702 0.601 1.00 0.00 H new ATOM 0 H2 GLY A 1 -3.844 -25.019 -0.859 1.00 0.00 H new ATOM 0 H3 GLY A 1 -2.240 -25.556 -0.711 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.621 -23.755 1.360 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -1.610 -23.555 -0.058 1.00 0.00 H new ATOM 10 N SER A 2 -3.403 -21.470 0.330 1.00 0.00 N ATOM 11 CA SER A 2 -4.227 -20.334 -0.066 1.00 0.00 C ATOM 12 C SER A 2 -3.637 -19.632 -1.285 1.00 0.00 C ATOM 13 O SER A 2 -2.431 -19.686 -1.520 1.00 0.00 O ATOM 14 CB SER A 2 -4.360 -19.345 1.093 1.00 0.00 C ATOM 15 OG SER A 2 -5.013 -18.157 0.677 1.00 0.00 O ATOM 0 H SER A 2 -2.721 -21.263 1.060 1.00 0.00 H new ATOM 0 HA SER A 2 -5.216 -20.709 -0.329 1.00 0.00 H new ATOM 0 HB2 SER A 2 -4.920 -19.806 1.906 1.00 0.00 H new ATOM 0 HB3 SER A 2 -3.372 -19.103 1.484 1.00 0.00 H new ATOM 0 HG SER A 2 -5.087 -17.542 1.436 1.00 0.00 H new ATOM 21 N GLN A 3 -4.497 -18.978 -2.058 1.00 0.00 N ATOM 22 CA GLN A 3 -4.059 -18.268 -3.257 1.00 0.00 C ATOM 23 C GLN A 3 -3.711 -16.814 -2.941 1.00 0.00 C ATOM 24 O GLN A 3 -4.263 -16.219 -2.016 1.00 0.00 O ATOM 25 CB GLN A 3 -5.133 -18.351 -4.359 1.00 0.00 C ATOM 26 CG GLN A 3 -6.183 -17.240 -4.334 1.00 0.00 C ATOM 27 CD GLN A 3 -6.408 -16.622 -5.700 1.00 0.00 C ATOM 28 OE1 GLN A 3 -7.380 -16.939 -6.385 1.00 0.00 O ATOM 29 NE2 GLN A 3 -5.506 -15.735 -6.105 1.00 0.00 N ATOM 0 H GLN A 3 -5.499 -18.924 -1.878 1.00 0.00 H new ATOM 0 HA GLN A 3 -3.154 -18.752 -3.625 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -4.636 -18.337 -5.329 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -5.642 -19.311 -4.276 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -7.125 -17.643 -3.962 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -5.870 -16.464 -3.635 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -4.715 -15.501 -5.505 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -5.604 -15.287 -7.016 1.00 0.00 H new ATOM 38 N ILE A 4 -2.797 -16.248 -3.723 1.00 0.00 N ATOM 39 CA ILE A 4 -2.376 -14.865 -3.537 1.00 0.00 C ATOM 40 C ILE A 4 -2.984 -13.974 -4.609 1.00 0.00 C ATOM 41 O ILE A 4 -2.981 -14.310 -5.792 1.00 0.00 O ATOM 42 CB ILE A 4 -0.843 -14.730 -3.590 1.00 0.00 C ATOM 43 CG1 ILE A 4 -0.191 -15.621 -2.533 1.00 0.00 C ATOM 44 CG2 ILE A 4 -0.399 -13.283 -3.410 1.00 0.00 C ATOM 45 CD1 ILE A 4 -0.452 -15.154 -1.118 1.00 0.00 C ATOM 0 H ILE A 4 -2.333 -16.728 -4.494 1.00 0.00 H new ATOM 0 HA ILE A 4 -2.724 -14.552 -2.553 1.00 0.00 H new ATOM 0 HB ILE A 4 -0.518 -15.056 -4.578 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -0.562 -16.640 -2.647 1.00 0.00 H new ATOM 0 HG13 ILE A 4 0.885 -15.652 -2.706 1.00 0.00 H new ATOM 0 HG21 ILE A 4 0.689 -13.228 -3.453 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -0.825 -12.670 -4.204 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -0.743 -12.915 -2.443 1.00 0.00 H new ATOM 0 HD11 ILE A 4 0.038 -15.829 -0.416 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -0.057 -14.146 -0.989 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -1.525 -15.150 -0.928 1.00 0.00 H new ATOM 57 N THR A 5 -3.496 -12.836 -4.181 1.00 0.00 N ATOM 58 CA THR A 5 -4.107 -11.880 -5.092 1.00 0.00 C ATOM 59 C THR A 5 -3.079 -11.341 -6.068 1.00 0.00 C ATOM 60 O THR A 5 -3.294 -11.328 -7.281 1.00 0.00 O ATOM 61 CB THR A 5 -4.739 -10.727 -4.312 1.00 0.00 C ATOM 62 OG1 THR A 5 -3.751 -10.002 -3.602 1.00 0.00 O ATOM 63 CG2 THR A 5 -5.778 -11.184 -3.312 1.00 0.00 C ATOM 0 H THR A 5 -3.502 -12.548 -3.203 1.00 0.00 H new ATOM 0 HA THR A 5 -4.886 -12.395 -5.653 1.00 0.00 H new ATOM 0 HB THR A 5 -5.226 -10.102 -5.061 1.00 0.00 H new ATOM 0 HG1 THR A 5 -4.174 -9.267 -3.111 1.00 0.00 H new ATOM 0 HG21 THR A 5 -6.188 -10.318 -2.792 1.00 0.00 H new ATOM 0 HG22 THR A 5 -6.580 -11.707 -3.833 1.00 0.00 H new ATOM 0 HG23 THR A 5 -5.316 -11.856 -2.589 1.00 0.00 H new ATOM 71 N GLY A 6 -1.968 -10.895 -5.522 1.00 0.00 N ATOM 72 CA GLY A 6 -0.906 -10.349 -6.342 1.00 0.00 C ATOM 73 C GLY A 6 0.327 -9.965 -5.548 1.00 0.00 C ATOM 74 O GLY A 6 1.358 -10.633 -5.636 1.00 0.00 O ATOM 0 H GLY A 6 -1.776 -10.899 -4.520 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.628 -11.082 -7.100 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.278 -9.471 -6.869 1.00 0.00 H new ATOM 78 N THR A 7 0.227 -8.888 -4.775 1.00 0.00 N ATOM 79 CA THR A 7 1.345 -8.423 -3.975 1.00 0.00 C ATOM 80 C THR A 7 0.911 -7.305 -3.028 1.00 0.00 C ATOM 81 O THR A 7 0.984 -7.450 -1.808 1.00 0.00 O ATOM 82 CB THR A 7 2.474 -7.948 -4.899 1.00 0.00 C ATOM 83 OG1 THR A 7 3.229 -9.049 -5.370 1.00 0.00 O ATOM 84 CG2 THR A 7 3.440 -6.986 -4.244 1.00 0.00 C ATOM 0 H THR A 7 -0.618 -8.324 -4.689 1.00 0.00 H new ATOM 0 HA THR A 7 1.710 -9.248 -3.364 1.00 0.00 H new ATOM 0 HB THR A 7 1.969 -7.426 -5.712 1.00 0.00 H new ATOM 0 HG1 THR A 7 2.734 -9.879 -5.207 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.208 -6.697 -4.961 1.00 0.00 H new ATOM 0 HG22 THR A 7 2.901 -6.099 -3.912 1.00 0.00 H new ATOM 0 HG23 THR A 7 3.908 -7.468 -3.386 1.00 0.00 H new ATOM 92 N CYS A 8 0.473 -6.187 -3.597 1.00 0.00 N ATOM 93 CA CYS A 8 0.043 -5.043 -2.798 1.00 0.00 C ATOM 94 C CYS A 8 -1.323 -5.300 -2.194 1.00 0.00 C ATOM 95 O CYS A 8 -2.234 -5.745 -2.894 1.00 0.00 O ATOM 96 CB CYS A 8 -0.042 -3.785 -3.651 1.00 0.00 C ATOM 97 SG CYS A 8 1.438 -3.470 -4.674 1.00 0.00 S ATOM 0 H CYS A 8 0.406 -6.048 -4.605 1.00 0.00 H new ATOM 0 HA CYS A 8 0.781 -4.902 -2.008 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.911 -3.861 -4.304 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.207 -2.928 -2.998 1.00 0.00 H new ATOM 102 N PRO A 9 -1.518 -5.004 -0.901 1.00 0.00 N ATOM 103 CA PRO A 9 -2.814 -5.198 -0.276 1.00 0.00 C ATOM 104 C PRO A 9 -3.870 -4.380 -0.997 1.00 0.00 C ATOM 105 O PRO A 9 -3.648 -3.220 -1.339 1.00 0.00 O ATOM 106 CB PRO A 9 -2.622 -4.699 1.153 1.00 0.00 C ATOM 107 CG PRO A 9 -1.152 -4.725 1.374 1.00 0.00 C ATOM 108 CD PRO A 9 -0.531 -4.442 0.038 1.00 0.00 C ATOM 0 HA PRO A 9 -3.149 -6.235 -0.308 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.022 -3.693 1.277 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.140 -5.338 1.868 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -0.854 -3.978 2.109 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -0.831 -5.694 1.756 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.382 -3.374 -0.122 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.444 -4.919 -0.065 1.00 0.00 H new ATOM 116 N SER A 10 -5.006 -4.994 -1.229 1.00 0.00 N ATOM 117 CA SER A 10 -6.117 -4.341 -1.916 1.00 0.00 C ATOM 118 C SER A 10 -6.382 -2.956 -1.337 1.00 0.00 C ATOM 119 O SER A 10 -6.786 -2.022 -2.041 1.00 0.00 O ATOM 120 CB SER A 10 -7.380 -5.201 -1.821 1.00 0.00 C ATOM 121 OG SER A 10 -7.136 -6.517 -2.286 1.00 0.00 O ATOM 0 H SER A 10 -5.195 -5.957 -0.952 1.00 0.00 H new ATOM 0 HA SER A 10 -5.843 -4.226 -2.965 1.00 0.00 H new ATOM 0 HB2 SER A 10 -7.724 -5.235 -0.787 1.00 0.00 H new ATOM 0 HB3 SER A 10 -8.178 -4.747 -2.408 1.00 0.00 H new ATOM 0 HG SER A 10 -7.957 -7.047 -2.214 1.00 0.00 H new ATOM 127 N VAL A 11 -6.148 -2.837 -0.043 1.00 0.00 N ATOM 128 CA VAL A 11 -6.354 -1.580 0.654 1.00 0.00 C ATOM 129 C VAL A 11 -5.511 -0.482 0.029 1.00 0.00 C ATOM 130 O VAL A 11 -5.873 0.693 0.078 1.00 0.00 O ATOM 131 CB VAL A 11 -6.023 -1.669 2.161 1.00 0.00 C ATOM 132 CG1 VAL A 11 -7.163 -2.327 2.922 1.00 0.00 C ATOM 133 CG2 VAL A 11 -4.708 -2.402 2.417 1.00 0.00 C ATOM 0 H VAL A 11 -5.814 -3.598 0.548 1.00 0.00 H new ATOM 0 HA VAL A 11 -7.414 -1.347 0.557 1.00 0.00 H new ATOM 0 HB VAL A 11 -5.900 -0.650 2.527 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -6.911 -2.380 3.981 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -8.072 -1.740 2.795 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -7.325 -3.334 2.536 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -4.516 -2.441 3.489 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -4.774 -3.416 2.023 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -3.894 -1.873 1.921 1.00 0.00 H new ATOM 143 N CYS A 12 -4.391 -0.867 -0.571 1.00 0.00 N ATOM 144 CA CYS A 12 -3.525 0.090 -1.212 1.00 0.00 C ATOM 145 C CYS A 12 -4.155 0.606 -2.492 1.00 0.00 C ATOM 146 O CYS A 12 -3.845 1.710 -2.942 1.00 0.00 O ATOM 147 CB CYS A 12 -2.170 -0.541 -1.497 1.00 0.00 C ATOM 148 SG CYS A 12 -1.130 -0.719 -0.021 1.00 0.00 S ATOM 0 H CYS A 12 -4.070 -1.834 -0.622 1.00 0.00 H new ATOM 0 HA CYS A 12 -3.381 0.936 -0.540 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.322 -1.523 -1.945 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.643 0.067 -2.232 1.00 0.00 H new ATOM 153 N SER A 13 -5.075 -0.170 -3.052 1.00 0.00 N ATOM 154 CA SER A 13 -5.769 0.263 -4.247 1.00 0.00 C ATOM 155 C SER A 13 -6.668 1.411 -3.839 1.00 0.00 C ATOM 156 O SER A 13 -6.854 2.377 -4.579 1.00 0.00 O ATOM 157 CB SER A 13 -6.589 -0.878 -4.857 1.00 0.00 C ATOM 158 OG SER A 13 -6.501 -0.869 -6.272 1.00 0.00 O ATOM 0 H SER A 13 -5.351 -1.087 -2.701 1.00 0.00 H new ATOM 0 HA SER A 13 -5.057 0.576 -5.010 1.00 0.00 H new ATOM 0 HB2 SER A 13 -6.231 -1.833 -4.473 1.00 0.00 H new ATOM 0 HB3 SER A 13 -7.632 -0.783 -4.554 1.00 0.00 H new ATOM 0 HG SER A 13 -7.031 -1.608 -6.637 1.00 0.00 H new ATOM 164 N GLY A 14 -7.184 1.312 -2.614 1.00 0.00 N ATOM 165 CA GLY A 14 -8.010 2.360 -2.086 1.00 0.00 C ATOM 166 C GLY A 14 -7.225 3.319 -1.207 1.00 0.00 C ATOM 167 O GLY A 14 -6.702 4.321 -1.694 1.00 0.00 O ATOM 0 H GLY A 14 -7.038 0.521 -1.987 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -8.464 2.912 -2.909 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -8.824 1.923 -1.508 1.00 0.00 H new ATOM 171 N ASP A 15 -7.137 3.020 0.089 1.00 0.00 N ATOM 172 CA ASP A 15 -6.408 3.867 1.014 1.00 0.00 C ATOM 173 C ASP A 15 -4.921 3.606 1.004 1.00 0.00 C ATOM 174 O ASP A 15 -4.452 2.594 1.524 1.00 0.00 O ATOM 175 CB ASP A 15 -6.921 3.733 2.418 1.00 0.00 C ATOM 176 CG ASP A 15 -8.433 3.643 2.496 1.00 0.00 C ATOM 177 OD1 ASP A 15 -9.094 4.702 2.437 1.00 0.00 O ATOM 178 OD2 ASP A 15 -8.956 2.516 2.613 1.00 0.00 O ATOM 0 H ASP A 15 -7.563 2.197 0.515 1.00 0.00 H new ATOM 0 HA ASP A 15 -6.577 4.885 0.663 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -6.487 2.843 2.873 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -6.584 4.588 3.004 1.00 0.00 H new ATOM 183 N CYS A 16 -4.186 4.530 0.453 1.00 0.00 N ATOM 184 CA CYS A 16 -2.739 4.409 0.422 1.00 0.00 C ATOM 185 C CYS A 16 -2.105 4.873 1.722 1.00 0.00 C ATOM 186 O CYS A 16 -1.286 5.793 1.737 1.00 0.00 O ATOM 187 CB CYS A 16 -2.139 5.129 -0.786 1.00 0.00 C ATOM 188 SG CYS A 16 -0.307 5.086 -0.838 1.00 0.00 S ATOM 0 H CYS A 16 -4.554 5.376 0.018 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.509 3.349 0.315 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.530 4.677 -1.698 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.469 6.168 -0.779 1.00 0.00 H new ATOM 193 N TYR A 17 -2.476 4.225 2.812 1.00 0.00 N ATOM 194 CA TYR A 17 -1.915 4.578 4.108 1.00 0.00 C ATOM 195 C TYR A 17 -0.445 4.162 4.189 1.00 0.00 C ATOM 196 O TYR A 17 0.021 3.322 3.419 1.00 0.00 O ATOM 197 CB TYR A 17 -2.681 3.982 5.309 1.00 0.00 C ATOM 198 CG TYR A 17 -3.679 2.876 5.035 1.00 0.00 C ATOM 199 CD1 TYR A 17 -3.298 1.707 4.395 1.00 0.00 C ATOM 200 CD2 TYR A 17 -4.997 2.972 5.488 1.00 0.00 C ATOM 201 CE1 TYR A 17 -4.180 0.683 4.209 1.00 0.00 C ATOM 202 CE2 TYR A 17 -5.895 1.941 5.294 1.00 0.00 C ATOM 203 CZ TYR A 17 -5.481 0.797 4.655 1.00 0.00 C ATOM 204 OH TYR A 17 -6.366 -0.238 4.474 1.00 0.00 O ATOM 0 H TYR A 17 -3.153 3.462 2.829 1.00 0.00 H new ATOM 0 HA TYR A 17 -2.011 5.661 4.180 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -1.946 3.601 6.019 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -3.211 4.795 5.805 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -2.284 1.605 4.037 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -5.319 3.868 5.999 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -3.859 -0.220 3.711 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -6.913 2.033 5.641 1.00 0.00 H new ATOM 0 HH TYR A 17 -7.238 0.008 4.848 1.00 0.00 H new ATOM 214 N PRO A 18 0.303 4.769 5.126 1.00 0.00 N ATOM 215 CA PRO A 18 1.731 4.501 5.328 1.00 0.00 C ATOM 216 C PRO A 18 2.117 3.023 5.237 1.00 0.00 C ATOM 217 O PRO A 18 3.281 2.703 4.993 1.00 0.00 O ATOM 218 CB PRO A 18 1.972 5.015 6.745 1.00 0.00 C ATOM 219 CG PRO A 18 1.001 6.131 6.915 1.00 0.00 C ATOM 220 CD PRO A 18 -0.195 5.797 6.059 1.00 0.00 C ATOM 0 HA PRO A 18 2.330 4.976 4.551 1.00 0.00 H new ATOM 0 HB2 PRO A 18 1.807 4.231 7.484 1.00 0.00 H new ATOM 0 HB3 PRO A 18 2.998 5.361 6.871 1.00 0.00 H new ATOM 0 HG2 PRO A 18 0.712 6.237 7.961 1.00 0.00 H new ATOM 0 HG3 PRO A 18 1.443 7.079 6.609 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -1.023 5.421 6.661 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -0.561 6.675 5.526 1.00 0.00 H new ATOM 228 N GLU A 19 1.160 2.120 5.442 1.00 0.00 N ATOM 229 CA GLU A 19 1.469 0.685 5.384 1.00 0.00 C ATOM 230 C GLU A 19 1.764 0.239 3.954 1.00 0.00 C ATOM 231 O GLU A 19 2.402 -0.790 3.732 1.00 0.00 O ATOM 232 CB GLU A 19 0.326 -0.169 5.962 1.00 0.00 C ATOM 233 CG GLU A 19 0.608 -0.694 7.359 1.00 0.00 C ATOM 234 CD GLU A 19 1.516 -1.910 7.354 1.00 0.00 C ATOM 235 OE1 GLU A 19 2.126 -2.191 6.302 1.00 0.00 O ATOM 236 OE2 GLU A 19 1.615 -2.581 8.403 1.00 0.00 O ATOM 0 H GLU A 19 0.186 2.344 5.645 1.00 0.00 H new ATOM 0 HA GLU A 19 2.359 0.533 5.995 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.587 0.427 5.984 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.141 -1.012 5.296 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.068 0.095 7.954 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -0.334 -0.951 7.844 1.00 0.00 H new ATOM 243 N CYS A 20 1.280 1.010 2.992 1.00 0.00 N ATOM 244 CA CYS A 20 1.466 0.703 1.582 1.00 0.00 C ATOM 245 C CYS A 20 2.917 0.840 1.134 1.00 0.00 C ATOM 246 O CYS A 20 3.526 1.898 1.288 1.00 0.00 O ATOM 247 CB CYS A 20 0.584 1.624 0.754 1.00 0.00 C ATOM 248 SG CYS A 20 -1.164 1.143 0.778 1.00 0.00 S ATOM 0 H CYS A 20 0.749 1.863 3.166 1.00 0.00 H new ATOM 0 HA CYS A 20 1.186 -0.340 1.432 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.680 2.643 1.129 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.940 1.629 -0.276 1.00 0.00 H new ATOM 253 N PRO A 21 3.484 -0.229 0.549 1.00 0.00 N ATOM 254 CA PRO A 21 4.857 -0.204 0.060 1.00 0.00 C ATOM 255 C PRO A 21 5.018 0.722 -1.151 1.00 0.00 C ATOM 256 O PRO A 21 4.035 1.186 -1.731 1.00 0.00 O ATOM 257 CB PRO A 21 5.163 -1.657 -0.315 1.00 0.00 C ATOM 258 CG PRO A 21 3.853 -2.371 -0.379 1.00 0.00 C ATOM 259 CD PRO A 21 2.821 -1.526 0.324 1.00 0.00 C ATOM 0 HA PRO A 21 5.543 0.185 0.813 1.00 0.00 H new ATOM 0 HB2 PRO A 21 5.679 -1.708 -1.274 1.00 0.00 H new ATOM 0 HB3 PRO A 21 5.818 -2.117 0.424 1.00 0.00 H new ATOM 0 HG2 PRO A 21 3.563 -2.541 -1.416 1.00 0.00 H new ATOM 0 HG3 PRO A 21 3.930 -3.350 0.095 1.00 0.00 H new ATOM 0 HD2 PRO A 21 1.924 -1.411 -0.284 1.00 0.00 H new ATOM 0 HD3 PRO A 21 2.512 -1.981 1.265 1.00 0.00 H new ATOM 267 N PRO A 22 6.273 1.010 -1.533 1.00 0.00 N ATOM 268 CA PRO A 22 6.600 1.892 -2.662 1.00 0.00 C ATOM 269 C PRO A 22 6.085 1.397 -4.014 1.00 0.00 C ATOM 270 O PRO A 22 6.352 0.268 -4.426 1.00 0.00 O ATOM 271 CB PRO A 22 8.144 1.920 -2.663 1.00 0.00 C ATOM 272 CG PRO A 22 8.535 1.478 -1.302 1.00 0.00 C ATOM 273 CD PRO A 22 7.483 0.499 -0.887 1.00 0.00 C ATOM 0 HA PRO A 22 6.126 2.866 -2.537 1.00 0.00 H new ATOM 0 HB2 PRO A 22 8.551 1.256 -3.426 1.00 0.00 H new ATOM 0 HB3 PRO A 22 8.521 2.920 -2.877 1.00 0.00 H new ATOM 0 HG2 PRO A 22 9.522 1.016 -1.307 1.00 0.00 H new ATOM 0 HG3 PRO A 22 8.581 2.321 -0.613 1.00 0.00 H new ATOM 0 HD2 PRO A 22 7.720 -0.511 -1.220 1.00 0.00 H new ATOM 0 HD3 PRO A 22 7.375 0.461 0.197 1.00 0.00 H new ATOM 281 N GLY A 23 5.403 2.295 -4.720 1.00 0.00 N ATOM 282 CA GLY A 23 4.907 2.019 -6.055 1.00 0.00 C ATOM 283 C GLY A 23 3.662 1.170 -6.125 1.00 0.00 C ATOM 284 O GLY A 23 3.287 0.726 -7.210 1.00 0.00 O ATOM 0 H GLY A 23 5.182 3.231 -4.379 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.706 2.968 -6.552 1.00 0.00 H new ATOM 0 HA3 GLY A 23 5.696 1.523 -6.621 1.00 0.00 H new ATOM 288 N CYS A 24 2.990 0.951 -5.003 1.00 0.00 N ATOM 289 CA CYS A 24 1.773 0.166 -5.039 1.00 0.00 C ATOM 290 C CYS A 24 0.565 1.030 -5.365 1.00 0.00 C ATOM 291 O CYS A 24 -0.217 0.721 -6.263 1.00 0.00 O ATOM 292 CB CYS A 24 1.552 -0.593 -3.730 1.00 0.00 C ATOM 293 SG CYS A 24 2.519 -2.128 -3.600 1.00 0.00 S ATOM 0 H CYS A 24 3.260 1.297 -4.082 1.00 0.00 H new ATOM 0 HA CYS A 24 1.891 -0.568 -5.836 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.809 0.059 -2.895 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.493 -0.832 -3.634 1.00 0.00 H new ATOM 298 N CYS A 25 0.405 2.093 -4.594 1.00 0.00 N ATOM 299 CA CYS A 25 -0.699 2.992 -4.730 1.00 0.00 C ATOM 300 C CYS A 25 -0.464 4.078 -5.770 1.00 0.00 C ATOM 301 O CYS A 25 0.671 4.468 -6.046 1.00 0.00 O ATOM 302 CB CYS A 25 -1.033 3.620 -3.402 1.00 0.00 C ATOM 303 SG CYS A 25 0.190 4.821 -2.791 1.00 0.00 S ATOM 0 H CYS A 25 1.054 2.348 -3.850 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.540 2.393 -5.080 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.999 4.118 -3.485 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.145 2.829 -2.661 1.00 0.00 H new ATOM 308 N GLY A 26 -1.558 4.553 -6.338 1.00 0.00 N ATOM 309 CA GLY A 26 -1.494 5.592 -7.349 1.00 0.00 C ATOM 310 C GLY A 26 -1.132 6.949 -6.774 1.00 0.00 C ATOM 311 O GLY A 26 -0.085 7.509 -7.101 1.00 0.00 O ATOM 0 H GLY A 26 -2.502 4.235 -6.116 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -0.758 5.314 -8.103 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -2.458 5.661 -7.854 1.00 0.00 H new ATOM 315 N GLN A 27 -2.000 7.483 -5.917 1.00 0.00 N ATOM 316 CA GLN A 27 -1.755 8.788 -5.303 1.00 0.00 C ATOM 317 C GLN A 27 -0.641 8.701 -4.266 1.00 0.00 C ATOM 318 O GLN A 27 -0.902 8.617 -3.065 1.00 0.00 O ATOM 319 CB GLN A 27 -3.026 9.347 -4.649 1.00 0.00 C ATOM 320 CG GLN A 27 -4.183 9.549 -5.618 1.00 0.00 C ATOM 321 CD GLN A 27 -5.397 8.711 -5.264 1.00 0.00 C ATOM 322 OE1 GLN A 27 -5.307 7.492 -5.127 1.00 0.00 O ATOM 323 NE2 GLN A 27 -6.543 9.366 -5.112 1.00 0.00 N ATOM 0 H GLN A 27 -2.872 7.037 -5.633 1.00 0.00 H new ATOM 0 HA GLN A 27 -1.448 9.466 -6.099 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -3.343 8.669 -3.857 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -2.790 10.301 -4.177 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -4.464 10.602 -5.627 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -3.855 9.298 -6.627 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -6.572 10.378 -5.235 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -7.394 8.857 -4.872 1.00 0.00 H new ATOM 332 N VAL A 28 0.602 8.721 -4.737 1.00 0.00 N ATOM 333 CA VAL A 28 1.755 8.645 -3.851 1.00 0.00 C ATOM 334 C VAL A 28 1.846 9.876 -2.953 1.00 0.00 C ATOM 335 O VAL A 28 1.878 11.009 -3.434 1.00 0.00 O ATOM 336 CB VAL A 28 3.073 8.498 -4.639 1.00 0.00 C ATOM 337 CG1 VAL A 28 3.114 7.171 -5.387 1.00 0.00 C ATOM 338 CG2 VAL A 28 3.282 9.669 -5.594 1.00 0.00 C ATOM 0 H VAL A 28 0.835 8.789 -5.728 1.00 0.00 H new ATOM 0 HA VAL A 28 1.613 7.758 -3.234 1.00 0.00 H new ATOM 0 HB VAL A 28 3.892 8.507 -3.920 1.00 0.00 H new ATOM 0 HG11 VAL A 28 4.053 7.091 -5.935 1.00 0.00 H new ATOM 0 HG12 VAL A 28 3.038 6.349 -4.675 1.00 0.00 H new ATOM 0 HG13 VAL A 28 2.280 7.122 -6.087 1.00 0.00 H new ATOM 0 HG21 VAL A 28 4.219 9.535 -6.134 1.00 0.00 H new ATOM 0 HG22 VAL A 28 2.457 9.711 -6.305 1.00 0.00 H new ATOM 0 HG23 VAL A 28 3.320 10.599 -5.027 1.00 0.00 H new ATOM 348 N ASN A 29 1.888 9.645 -1.645 1.00 0.00 N ATOM 349 CA ASN A 29 1.977 10.733 -0.679 1.00 0.00 C ATOM 350 C ASN A 29 3.396 10.858 -0.136 1.00 0.00 C ATOM 351 O ASN A 29 4.235 9.986 -0.357 1.00 0.00 O ATOM 352 CB ASN A 29 0.996 10.503 0.472 1.00 0.00 C ATOM 353 CG ASN A 29 0.528 11.800 1.101 1.00 0.00 C ATOM 354 OD1 ASN A 29 1.243 12.802 1.090 1.00 0.00 O ATOM 355 ND2 ASN A 29 -0.678 11.786 1.655 1.00 0.00 N ATOM 0 H ASN A 29 1.862 8.714 -1.230 1.00 0.00 H new ATOM 0 HA ASN A 29 1.717 11.661 -1.187 1.00 0.00 H new ATOM 0 HB2 ASN A 29 0.133 9.949 0.104 1.00 0.00 H new ATOM 0 HB3 ASN A 29 1.472 9.884 1.233 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -1.047 12.629 2.095 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -1.236 10.932 1.641 1.00 0.00 H new ATOM 362 N LEU A 30 3.658 11.950 0.578 1.00 0.00 N ATOM 363 CA LEU A 30 4.977 12.185 1.152 1.00 0.00 C ATOM 364 C LEU A 30 6.037 12.278 0.058 1.00 0.00 C ATOM 365 O LEU A 30 6.903 11.411 -0.056 1.00 0.00 O ATOM 366 CB LEU A 30 5.335 11.064 2.131 1.00 0.00 C ATOM 367 CG LEU A 30 6.473 11.389 3.099 1.00 0.00 C ATOM 368 CD1 LEU A 30 6.027 12.428 4.116 1.00 0.00 C ATOM 369 CD2 LEU A 30 6.954 10.127 3.798 1.00 0.00 C ATOM 0 H LEU A 30 2.976 12.683 0.772 1.00 0.00 H new ATOM 0 HA LEU A 30 4.950 13.133 1.689 1.00 0.00 H new ATOM 0 HB2 LEU A 30 4.447 10.811 2.710 1.00 0.00 H new ATOM 0 HB3 LEU A 30 5.607 10.176 1.560 1.00 0.00 H new ATOM 0 HG LEU A 30 7.304 11.803 2.528 1.00 0.00 H new ATOM 0 HD11 LEU A 30 6.849 12.647 4.797 1.00 0.00 H new ATOM 0 HD12 LEU A 30 5.732 13.341 3.598 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.180 12.042 4.683 1.00 0.00 H new ATOM 0 HD21 LEU A 30 7.764 10.377 4.483 1.00 0.00 H new ATOM 0 HD22 LEU A 30 6.130 9.684 4.357 1.00 0.00 H new ATOM 0 HD23 LEU A 30 7.314 9.414 3.056 1.00 0.00 H new ATOM 381 N ASN A 31 5.962 13.334 -0.749 1.00 0.00 N ATOM 382 CA ASN A 31 6.916 13.535 -1.836 1.00 0.00 C ATOM 383 C ASN A 31 6.825 12.401 -2.852 1.00 0.00 C ATOM 384 O ASN A 31 7.791 12.219 -3.622 1.00 0.00 O ATOM 385 CB ASN A 31 8.341 13.629 -1.285 1.00 0.00 C ATOM 386 CG ASN A 31 8.670 15.014 -0.763 1.00 0.00 C ATOM 387 OD1 ASN A 31 8.877 15.948 -1.537 1.00 0.00 O ATOM 388 ND2 ASN A 31 8.718 15.152 0.557 1.00 0.00 N ATOM 389 OXT ASN A 31 5.788 11.705 -2.870 1.00 0.00 O ATOM 0 H ASN A 31 5.252 14.062 -0.671 1.00 0.00 H new ATOM 0 HA ASN A 31 6.667 14.471 -2.336 1.00 0.00 H new ATOM 0 HB2 ASN A 31 8.466 12.902 -0.482 1.00 0.00 H new ATOM 0 HB3 ASN A 31 9.049 13.362 -2.069 1.00 0.00 H new ATOM 0 HD21 ASN A 31 8.933 16.061 0.967 1.00 0.00 H new ATOM 0 HD22 ASN A 31 8.539 14.349 1.161 1.00 0.00 H new TER 396 ASN A 31