USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 179 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD Set 1.1: A 16 THR OG1 : rot 111:sc= 1.75! USER MOD Set 1.2: A 23 THR OG1 : rot 31:sc= 0.432 USER MOD Single : A 1 CYS N :NH3+ -158:sc= 0 (180deg=-0.236) USER MOD Single : A 4 THR OG1 : rot 27:sc= 0.109 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.897 USER MOD Single : A 11 ASN : amide:sc= -0.0734 X(o=-0.073,f=-0.4) USER MOD Single : A 12 THR OG1 : rot 34:sc= 0.745 USER MOD Single : A 18 SER OG : rot -64:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.631 K(o=-0.63,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.697 -2.676 -2.617 1.00 0.00 N ATOM 2 CA CYS A 1 3.693 -3.487 -1.951 1.00 0.00 C ATOM 3 C CYS A 1 3.096 -4.452 -2.978 1.00 0.00 C ATOM 4 O CYS A 1 3.246 -5.666 -2.855 1.00 0.00 O ATOM 5 CB CYS A 1 2.618 -2.625 -1.286 1.00 0.00 C ATOM 6 SG CYS A 1 3.089 -1.931 0.341 1.00 0.00 S ATOM 0 H3 CYS A 1 5.359 -2.295 -1.912 1.00 0.00 H new ATOM 0 HA CYS A 1 4.158 -4.056 -1.146 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.365 -1.804 -1.956 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.716 -3.225 -1.162 1.00 0.00 H new ATOM 11 N GLY A 2 2.432 -3.874 -3.968 1.00 0.00 N ATOM 12 CA GLY A 2 1.812 -4.667 -5.016 1.00 0.00 C ATOM 13 C GLY A 2 0.288 -4.655 -4.884 1.00 0.00 C ATOM 14 O GLY A 2 -0.421 -5.098 -5.786 1.00 0.00 O ATOM 0 H GLY A 2 2.310 -2.866 -4.067 1.00 0.00 H new ATOM 0 HA2 GLY A 2 2.099 -4.275 -5.992 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.177 -5.693 -4.965 1.00 0.00 H new ATOM 18 N GLU A 3 -0.172 -4.143 -3.751 1.00 0.00 N ATOM 19 CA GLU A 3 -1.599 -4.068 -3.489 1.00 0.00 C ATOM 20 C GLU A 3 -2.116 -2.655 -3.768 1.00 0.00 C ATOM 21 O GLU A 3 -1.332 -1.713 -3.877 1.00 0.00 O ATOM 22 CB GLU A 3 -1.916 -4.494 -2.054 1.00 0.00 C ATOM 23 CG GLU A 3 -2.192 -5.997 -1.977 1.00 0.00 C ATOM 24 CD GLU A 3 -2.796 -6.374 -0.623 1.00 0.00 C ATOM 25 OE1 GLU A 3 -2.198 -7.247 0.042 1.00 0.00 O ATOM 26 OE2 GLU A 3 -3.843 -5.781 -0.283 1.00 0.00 O ATOM 0 H GLU A 3 0.419 -3.776 -3.005 1.00 0.00 H new ATOM 0 HA GLU A 3 -2.109 -4.760 -4.160 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -1.080 -4.240 -1.402 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -2.783 -3.942 -1.690 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -2.874 -6.287 -2.777 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -1.265 -6.549 -2.132 1.00 0.00 H new ATOM 33 N THR A 4 -3.432 -2.551 -3.876 1.00 0.00 N ATOM 34 CA THR A 4 -4.063 -1.269 -4.140 1.00 0.00 C ATOM 35 C THR A 4 -5.063 -0.928 -3.034 1.00 0.00 C ATOM 36 O THR A 4 -5.851 -1.778 -2.620 1.00 0.00 O ATOM 37 CB THR A 4 -4.695 -1.332 -5.532 1.00 0.00 C ATOM 38 OG1 THR A 4 -5.606 -2.424 -5.451 1.00 0.00 O ATOM 39 CG2 THR A 4 -3.697 -1.758 -6.610 1.00 0.00 C ATOM 0 H THR A 4 -4.079 -3.334 -3.785 1.00 0.00 H new ATOM 0 HA THR A 4 -3.332 -0.460 -4.134 1.00 0.00 H new ATOM 0 HB THR A 4 -5.109 -0.356 -5.786 1.00 0.00 H new ATOM 0 HG1 THR A 4 -5.903 -2.534 -4.524 1.00 0.00 H new ATOM 0 HG21 THR A 4 -4.197 -1.786 -7.578 1.00 0.00 H new ATOM 0 HG22 THR A 4 -2.875 -1.044 -6.647 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.307 -2.748 -6.374 1.00 0.00 H new ATOM 47 N CYS A 5 -4.998 0.317 -2.585 1.00 0.00 N ATOM 48 CA CYS A 5 -5.888 0.780 -1.534 1.00 0.00 C ATOM 49 C CYS A 5 -7.006 1.603 -2.179 1.00 0.00 C ATOM 50 O CYS A 5 -7.312 2.704 -1.726 1.00 0.00 O ATOM 51 CB CYS A 5 -5.136 1.578 -0.467 1.00 0.00 C ATOM 52 SG CYS A 5 -4.738 3.302 -0.936 1.00 0.00 S ATOM 0 H CYS A 5 -4.343 1.019 -2.930 1.00 0.00 H new ATOM 0 HA CYS A 5 -6.320 -0.077 -1.017 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.734 1.593 0.444 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.208 1.057 -0.231 1.00 0.00 H new ATOM 57 N VAL A 6 -7.585 1.035 -3.227 1.00 0.00 N ATOM 58 CA VAL A 6 -8.662 1.702 -3.939 1.00 0.00 C ATOM 59 C VAL A 6 -9.816 1.972 -2.971 1.00 0.00 C ATOM 60 O VAL A 6 -10.624 2.872 -3.199 1.00 0.00 O ATOM 61 CB VAL A 6 -9.082 0.869 -5.152 1.00 0.00 C ATOM 62 CG1 VAL A 6 -10.435 1.333 -5.694 1.00 0.00 C ATOM 63 CG2 VAL A 6 -8.011 0.911 -6.243 1.00 0.00 C ATOM 0 H VAL A 6 -7.329 0.121 -3.600 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.327 2.665 -4.323 1.00 0.00 H new ATOM 0 HB VAL A 6 -9.189 -0.166 -4.827 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -10.710 0.725 -6.556 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -11.193 1.227 -4.918 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -10.367 2.378 -5.995 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -8.334 0.311 -7.094 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.858 1.942 -6.563 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.076 0.510 -5.851 1.00 0.00 H new ATOM 73 N GLY A 7 -9.857 1.177 -1.912 1.00 0.00 N ATOM 74 CA GLY A 7 -10.899 1.320 -0.909 1.00 0.00 C ATOM 75 C GLY A 7 -10.493 2.334 0.163 1.00 0.00 C ATOM 76 O GLY A 7 -11.348 2.965 0.781 1.00 0.00 O ATOM 0 H GLY A 7 -9.186 0.432 -1.727 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -11.826 1.640 -1.385 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -11.097 0.354 -0.445 1.00 0.00 H new ATOM 80 N GLY A 8 -9.172 2.425 0.370 1.00 0.00 N ATOM 81 CA GLY A 8 -8.642 3.373 1.335 1.00 0.00 C ATOM 82 C GLY A 8 -7.823 2.659 2.413 1.00 0.00 C ATOM 83 O GLY A 8 -7.542 3.231 3.465 1.00 0.00 O ATOM 0 H GLY A 8 -8.470 1.862 -0.111 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -8.017 4.106 0.825 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -9.462 3.921 1.800 1.00 0.00 H new ATOM 87 N THR A 9 -7.463 1.420 2.113 1.00 0.00 N ATOM 88 CA THR A 9 -6.681 0.622 3.042 1.00 0.00 C ATOM 89 C THR A 9 -5.801 -0.372 2.282 1.00 0.00 C ATOM 90 O THR A 9 -5.997 -0.594 1.089 1.00 0.00 O ATOM 91 CB THR A 9 -7.649 -0.047 4.020 1.00 0.00 C ATOM 92 OG1 THR A 9 -8.349 1.042 4.616 1.00 0.00 O ATOM 93 CG2 THR A 9 -6.928 -0.713 5.194 1.00 0.00 C ATOM 0 H THR A 9 -7.698 0.949 1.239 1.00 0.00 H new ATOM 0 HA THR A 9 -5.993 1.243 3.616 1.00 0.00 H new ATOM 0 HB THR A 9 -8.244 -0.791 3.490 1.00 0.00 H new ATOM 0 HG1 THR A 9 -8.999 0.698 5.263 1.00 0.00 H new ATOM 0 HG21 THR A 9 -7.661 -1.172 5.858 1.00 0.00 H new ATOM 0 HG22 THR A 9 -6.249 -1.478 4.817 1.00 0.00 H new ATOM 0 HG23 THR A 9 -6.360 0.037 5.745 1.00 0.00 H new ATOM 101 N CYS A 10 -4.850 -0.944 3.006 1.00 0.00 N ATOM 102 CA CYS A 10 -3.939 -1.910 2.415 1.00 0.00 C ATOM 103 C CYS A 10 -4.013 -3.202 3.231 1.00 0.00 C ATOM 104 O CYS A 10 -4.166 -3.163 4.451 1.00 0.00 O ATOM 105 CB CYS A 10 -2.511 -1.366 2.337 1.00 0.00 C ATOM 106 SG CYS A 10 -2.299 0.078 1.232 1.00 0.00 S ATOM 0 H CYS A 10 -4.691 -0.757 3.996 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.238 -2.113 1.387 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.188 -1.089 3.340 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.851 -2.165 1.999 1.00 0.00 H new ATOM 111 N ASN A 11 -3.903 -4.317 2.524 1.00 0.00 N ATOM 112 CA ASN A 11 -3.955 -5.619 3.167 1.00 0.00 C ATOM 113 C ASN A 11 -2.542 -6.041 3.572 1.00 0.00 C ATOM 114 O ASN A 11 -2.309 -6.425 4.717 1.00 0.00 O ATOM 115 CB ASN A 11 -4.511 -6.681 2.216 1.00 0.00 C ATOM 116 CG ASN A 11 -5.247 -7.778 2.988 1.00 0.00 C ATOM 117 OD1 ASN A 11 -6.063 -7.520 3.858 1.00 0.00 O ATOM 118 ND2 ASN A 11 -4.913 -9.013 2.624 1.00 0.00 N ATOM 0 H ASN A 11 -3.778 -4.346 1.512 1.00 0.00 H new ATOM 0 HA ASN A 11 -4.605 -5.538 4.038 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -5.191 -6.215 1.502 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -3.697 -7.121 1.640 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -5.348 -9.815 3.081 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -4.222 -9.158 1.888 1.00 0.00 H new ATOM 125 N THR A 12 -1.634 -5.954 2.611 1.00 0.00 N ATOM 126 CA THR A 12 -0.250 -6.322 2.853 1.00 0.00 C ATOM 127 C THR A 12 0.289 -5.591 4.085 1.00 0.00 C ATOM 128 O THR A 12 -0.046 -4.430 4.318 1.00 0.00 O ATOM 129 CB THR A 12 0.547 -6.033 1.579 1.00 0.00 C ATOM 130 OG1 THR A 12 0.102 -7.026 0.659 1.00 0.00 O ATOM 131 CG2 THR A 12 2.040 -6.319 1.745 1.00 0.00 C ATOM 0 H THR A 12 -1.830 -5.634 1.663 1.00 0.00 H new ATOM 0 HA THR A 12 -0.158 -7.385 3.077 1.00 0.00 H new ATOM 0 HB THR A 12 0.408 -4.991 1.292 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.846 -7.218 0.818 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.559 -6.097 0.812 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.444 -5.695 2.542 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.183 -7.369 1.999 1.00 0.00 H new ATOM 139 N PRO A 13 1.129 -6.314 4.856 1.00 0.00 N ATOM 140 CA PRO A 13 1.518 -5.851 6.177 1.00 0.00 C ATOM 141 C PRO A 13 2.532 -4.709 6.081 1.00 0.00 C ATOM 142 O PRO A 13 3.536 -4.823 5.380 1.00 0.00 O ATOM 143 CB PRO A 13 2.073 -7.081 6.877 1.00 0.00 C ATOM 144 CG PRO A 13 2.416 -8.068 5.772 1.00 0.00 C ATOM 145 CD PRO A 13 1.535 -7.691 4.592 1.00 0.00 C ATOM 0 HA PRO A 13 0.683 -5.432 6.739 1.00 0.00 H new ATOM 0 HB2 PRO A 13 2.956 -6.831 7.466 1.00 0.00 H new ATOM 0 HB3 PRO A 13 1.340 -7.503 7.565 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.472 -8.007 5.507 1.00 0.00 H new ATOM 0 HG3 PRO A 13 2.226 -9.093 6.090 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.079 -7.770 3.651 1.00 0.00 H new ATOM 0 HD3 PRO A 13 0.671 -8.351 4.517 1.00 0.00 H new ATOM 153 N GLY A 14 2.235 -3.635 6.797 1.00 0.00 N ATOM 154 CA GLY A 14 3.108 -2.473 6.802 1.00 0.00 C ATOM 155 C GLY A 14 2.958 -1.669 5.509 1.00 0.00 C ATOM 156 O GLY A 14 3.795 -0.822 5.200 1.00 0.00 O ATOM 0 H GLY A 14 1.402 -3.545 7.378 1.00 0.00 H new ATOM 0 HA2 GLY A 14 2.872 -1.840 7.657 1.00 0.00 H new ATOM 0 HA3 GLY A 14 4.144 -2.792 6.918 1.00 0.00 H new ATOM 160 N CYS A 15 1.886 -1.963 4.788 1.00 0.00 N ATOM 161 CA CYS A 15 1.616 -1.279 3.535 1.00 0.00 C ATOM 162 C CYS A 15 0.650 -0.126 3.816 1.00 0.00 C ATOM 163 O CYS A 15 -0.415 -0.332 4.398 1.00 0.00 O ATOM 164 CB CYS A 15 1.070 -2.235 2.474 1.00 0.00 C ATOM 165 SG CYS A 15 2.319 -3.343 1.723 1.00 0.00 S ATOM 0 H CYS A 15 1.194 -2.666 5.048 1.00 0.00 H new ATOM 0 HA CYS A 15 2.546 -0.882 3.127 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.287 -2.845 2.924 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.602 -1.649 1.683 1.00 0.00 H new ATOM 170 N THR A 16 1.055 1.061 3.390 1.00 0.00 N ATOM 171 CA THR A 16 0.238 2.246 3.589 1.00 0.00 C ATOM 172 C THR A 16 -0.663 2.483 2.375 1.00 0.00 C ATOM 173 O THR A 16 -0.340 2.060 1.266 1.00 0.00 O ATOM 174 CB THR A 16 1.172 3.420 3.889 1.00 0.00 C ATOM 175 OG1 THR A 16 2.210 3.294 2.921 1.00 0.00 O ATOM 176 CG2 THR A 16 1.894 3.265 5.230 1.00 0.00 C ATOM 0 H THR A 16 1.938 1.228 2.908 1.00 0.00 H new ATOM 0 HA THR A 16 -0.436 2.123 4.437 1.00 0.00 H new ATOM 0 HB THR A 16 0.600 4.348 3.888 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.142 4.025 2.272 1.00 0.00 H new ATOM 0 HG21 THR A 16 2.544 4.124 5.395 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.160 3.206 6.034 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.493 2.354 5.218 1.00 0.00 H new ATOM 184 N CYS A 17 -1.775 3.157 2.626 1.00 0.00 N ATOM 185 CA CYS A 17 -2.725 3.455 1.567 1.00 0.00 C ATOM 186 C CYS A 17 -2.254 4.716 0.840 1.00 0.00 C ATOM 187 O CYS A 17 -2.551 5.830 1.266 1.00 0.00 O ATOM 188 CB CYS A 17 -4.148 3.607 2.110 1.00 0.00 C ATOM 189 SG CYS A 17 -5.372 4.216 0.894 1.00 0.00 S ATOM 0 H CYS A 17 -2.040 3.506 3.547 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.762 2.623 0.863 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.482 2.641 2.489 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.127 4.292 2.958 1.00 0.00 H new ATOM 194 N SER A 18 -1.527 4.497 -0.246 1.00 0.00 N ATOM 195 CA SER A 18 -1.120 5.593 -1.108 1.00 0.00 C ATOM 196 C SER A 18 -1.997 5.627 -2.361 1.00 0.00 C ATOM 197 O SER A 18 -1.521 5.360 -3.464 1.00 0.00 O ATOM 198 CB SER A 18 0.355 5.471 -1.495 1.00 0.00 C ATOM 199 OG SER A 18 0.955 6.744 -1.721 1.00 0.00 O ATOM 0 H SER A 18 -1.209 3.576 -0.548 1.00 0.00 H new ATOM 0 HA SER A 18 -1.247 6.526 -0.558 1.00 0.00 H new ATOM 0 HB2 SER A 18 0.895 4.951 -0.704 1.00 0.00 H new ATOM 0 HB3 SER A 18 0.444 4.863 -2.395 1.00 0.00 H new ATOM 0 HG SER A 18 0.527 7.176 -2.489 1.00 0.00 H new ATOM 205 N TRP A 19 -3.262 5.958 -2.150 1.00 0.00 N ATOM 206 CA TRP A 19 -4.238 5.910 -3.226 1.00 0.00 C ATOM 207 C TRP A 19 -3.539 6.341 -4.517 1.00 0.00 C ATOM 208 O TRP A 19 -2.638 7.178 -4.490 1.00 0.00 O ATOM 209 CB TRP A 19 -5.463 6.764 -2.895 1.00 0.00 C ATOM 210 CG TRP A 19 -6.794 6.123 -3.290 1.00 0.00 C ATOM 211 CD1 TRP A 19 -7.569 5.312 -2.558 1.00 0.00 C ATOM 212 CD2 TRP A 19 -7.481 6.275 -4.551 1.00 0.00 C ATOM 213 NE1 TRP A 19 -8.700 4.930 -3.251 1.00 0.00 N ATOM 214 CE2 TRP A 19 -8.644 5.534 -4.501 1.00 0.00 C ATOM 215 CE3 TRP A 19 -7.130 7.012 -5.695 1.00 0.00 C ATOM 216 CZ2 TRP A 19 -9.552 5.460 -5.565 1.00 0.00 C ATOM 217 CZ3 TRP A 19 -8.047 6.928 -6.749 1.00 0.00 C ATOM 218 CH2 TRP A 19 -9.223 6.187 -6.715 1.00 0.00 C ATOM 0 H TRP A 19 -3.634 6.261 -1.250 1.00 0.00 H new ATOM 0 HA TRP A 19 -4.618 4.897 -3.357 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -5.473 6.967 -1.824 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -5.370 7.725 -3.401 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -7.338 4.996 -1.551 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -9.440 4.317 -2.909 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -6.224 7.597 -5.756 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -10.457 4.874 -5.502 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -7.826 7.477 -7.652 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -9.880 6.172 -7.572 1.00 0.00 H new ATOM 229 N PRO A 20 -3.993 5.734 -5.647 1.00 0.00 N ATOM 230 CA PRO A 20 -4.928 4.625 -5.576 1.00 0.00 C ATOM 231 C PRO A 20 -4.224 3.342 -5.129 1.00 0.00 C ATOM 232 O PRO A 20 -4.877 2.369 -4.756 1.00 0.00 O ATOM 233 CB PRO A 20 -5.521 4.521 -6.972 1.00 0.00 C ATOM 234 CG PRO A 20 -4.565 5.266 -7.888 1.00 0.00 C ATOM 235 CD PRO A 20 -3.629 6.088 -7.016 1.00 0.00 C ATOM 0 HA PRO A 20 -5.712 4.782 -4.835 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.622 3.479 -7.277 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.518 4.961 -7.007 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -3.998 4.564 -8.500 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.116 5.912 -8.571 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.585 5.851 -7.222 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -3.755 7.156 -7.196 1.00 0.00 H new ATOM 243 N VAL A 21 -2.901 3.383 -5.180 1.00 0.00 N ATOM 244 CA VAL A 21 -2.105 2.192 -4.931 1.00 0.00 C ATOM 245 C VAL A 21 -1.625 2.200 -3.479 1.00 0.00 C ATOM 246 O VAL A 21 -1.903 3.138 -2.734 1.00 0.00 O ATOM 247 CB VAL A 21 -0.958 2.110 -5.940 1.00 0.00 C ATOM 248 CG1 VAL A 21 0.186 3.047 -5.547 1.00 0.00 C ATOM 249 CG2 VAL A 21 -0.461 0.670 -6.088 1.00 0.00 C ATOM 0 H VAL A 21 -2.360 4.222 -5.390 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.707 1.294 -5.069 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.339 2.435 -6.908 1.00 0.00 H new ATOM 0 HG11 VAL A 21 0.988 2.969 -6.281 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.179 4.074 -5.516 1.00 0.00 H new ATOM 0 HG13 VAL A 21 0.565 2.767 -4.564 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.354 0.639 -6.811 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.105 0.307 -5.124 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -1.278 0.037 -6.435 1.00 0.00 H new ATOM 259 N CYS A 22 -0.911 1.142 -3.120 1.00 0.00 N ATOM 260 CA CYS A 22 -0.390 1.015 -1.770 1.00 0.00 C ATOM 261 C CYS A 22 1.098 1.373 -1.794 1.00 0.00 C ATOM 262 O CYS A 22 1.676 1.568 -2.862 1.00 0.00 O ATOM 263 CB CYS A 22 -0.631 -0.384 -1.199 1.00 0.00 C ATOM 264 SG CYS A 22 -2.338 -0.690 -0.614 1.00 0.00 S ATOM 0 H CYS A 22 -0.682 0.366 -3.741 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.918 1.701 -1.108 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.387 -1.121 -1.964 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.057 -0.546 -0.369 1.00 0.00 H new ATOM 269 N THR A 23 1.675 1.447 -0.604 1.00 0.00 N ATOM 270 CA THR A 23 3.084 1.777 -0.475 1.00 0.00 C ATOM 271 C THR A 23 3.703 1.026 0.706 1.00 0.00 C ATOM 272 O THR A 23 2.989 0.562 1.593 1.00 0.00 O ATOM 273 CB THR A 23 3.205 3.298 -0.357 1.00 0.00 C ATOM 274 OG1 THR A 23 2.144 3.663 0.522 1.00 0.00 O ATOM 275 CG2 THR A 23 2.868 4.015 -1.666 1.00 0.00 C ATOM 0 H THR A 23 1.192 1.284 0.280 1.00 0.00 H new ATOM 0 HA THR A 23 3.646 1.458 -1.353 1.00 0.00 H new ATOM 0 HB THR A 23 4.218 3.559 -0.050 1.00 0.00 H new ATOM 0 HG1 THR A 23 1.977 2.933 1.154 1.00 0.00 H new ATOM 0 HG21 THR A 23 2.969 5.091 -1.528 1.00 0.00 H new ATOM 0 HG22 THR A 23 3.551 3.684 -2.449 1.00 0.00 H new ATOM 0 HG23 THR A 23 1.843 3.781 -1.956 1.00 0.00 H new ATOM 283 N ARG A 24 5.024 0.929 0.678 1.00 0.00 N ATOM 284 CA ARG A 24 5.746 0.242 1.735 1.00 0.00 C ATOM 285 C ARG A 24 6.856 1.138 2.289 1.00 0.00 C ATOM 286 O ARG A 24 7.806 1.465 1.580 1.00 0.00 O ATOM 287 CB ARG A 24 6.361 -1.063 1.224 1.00 0.00 C ATOM 288 CG ARG A 24 7.320 -1.658 2.256 1.00 0.00 C ATOM 289 CD ARG A 24 6.552 -2.301 3.413 1.00 0.00 C ATOM 290 NE ARG A 24 7.401 -3.308 4.087 1.00 0.00 N ATOM 291 CZ ARG A 24 7.238 -3.697 5.359 1.00 0.00 C ATOM 292 NH1 ARG A 24 6.257 -3.166 6.102 1.00 0.00 N ATOM 293 NH2 ARG A 24 8.056 -4.617 5.888 1.00 0.00 N ATOM 0 H ARG A 24 5.613 1.315 -0.060 1.00 0.00 H new ATOM 0 HA ARG A 24 5.033 0.009 2.526 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.570 -1.779 1.002 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.894 -0.877 0.292 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.956 -2.403 1.779 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.976 -0.877 2.640 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.245 -1.536 4.126 1.00 0.00 H new ATOM 0 HD3 ARG A 24 5.643 -2.772 3.040 1.00 0.00 H new ATOM 0 HE ARG A 24 8.157 -3.732 3.550 1.00 0.00 H new ATOM 0 HH11 ARG A 24 5.634 -2.466 5.699 1.00 0.00 H new ATOM 0 HH12 ARG A 24 6.133 -3.462 7.070 1.00 0.00 H new ATOM 0 HH21 ARG A 24 8.803 -5.021 5.323 1.00 0.00 H new ATOM 0 HH22 ARG A 24 7.932 -4.913 6.856 1.00 0.00 H new ATOM 307 N ASN A 25 6.699 1.509 3.551 1.00 0.00 N ATOM 308 CA ASN A 25 7.675 2.360 4.208 1.00 0.00 C ATOM 309 C ASN A 25 7.830 3.658 3.413 1.00 0.00 C ATOM 310 O ASN A 25 8.874 4.307 3.474 1.00 0.00 O ATOM 311 CB ASN A 25 9.044 1.680 4.273 1.00 0.00 C ATOM 312 CG ASN A 25 9.995 2.448 5.193 1.00 0.00 C ATOM 313 OD1 ASN A 25 9.603 3.017 6.199 1.00 0.00 O ATOM 314 ND2 ASN A 25 11.264 2.433 4.794 1.00 0.00 N ATOM 0 H ASN A 25 5.910 1.235 4.136 1.00 0.00 H new ATOM 0 HA ASN A 25 7.322 2.558 5.220 1.00 0.00 H new ATOM 0 HB2 ASN A 25 8.929 0.658 4.634 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.471 1.618 3.272 1.00 0.00 H new ATOM 0 HD21 ASN A 25 11.976 2.917 5.341 1.00 0.00 H new ATOM 0 HD22 ASN A 25 11.525 1.937 3.942 1.00 0.00 H new ATOM 321 N GLY A 26 6.776 3.999 2.686 1.00 0.00 N ATOM 322 CA GLY A 26 6.782 5.208 1.880 1.00 0.00 C ATOM 323 C GLY A 26 7.471 4.967 0.535 1.00 0.00 C ATOM 324 O GLY A 26 7.938 5.908 -0.104 1.00 0.00 O ATOM 0 H GLY A 26 5.912 3.459 2.638 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.758 5.543 1.713 1.00 0.00 H new ATOM 0 HA3 GLY A 26 7.295 6.005 2.418 1.00 0.00 H new ATOM 328 N LEU A 27 7.513 3.701 0.146 1.00 0.00 N ATOM 329 CA LEU A 27 8.137 3.325 -1.111 1.00 0.00 C ATOM 330 C LEU A 27 7.301 2.234 -1.783 1.00 0.00 C ATOM 331 O LEU A 27 6.919 1.256 -1.142 1.00 0.00 O ATOM 332 CB LEU A 27 9.598 2.931 -0.887 1.00 0.00 C ATOM 333 CG LEU A 27 10.505 4.018 -0.307 1.00 0.00 C ATOM 334 CD1 LEU A 27 11.826 3.425 0.185 1.00 0.00 C ATOM 335 CD2 LEU A 27 10.723 5.146 -1.316 1.00 0.00 C ATOM 0 H LEU A 27 7.125 2.923 0.679 1.00 0.00 H new ATOM 0 HA LEU A 27 8.162 4.174 -1.794 1.00 0.00 H new ATOM 0 HB2 LEU A 27 9.623 2.070 -0.219 1.00 0.00 H new ATOM 0 HB3 LEU A 27 10.016 2.607 -1.840 1.00 0.00 H new ATOM 0 HG LEU A 27 10.006 4.453 0.559 1.00 0.00 H new ATOM 0 HD11 LEU A 27 12.452 4.219 0.592 1.00 0.00 H new ATOM 0 HD12 LEU A 27 11.626 2.686 0.961 1.00 0.00 H new ATOM 0 HD13 LEU A 27 12.342 2.947 -0.647 1.00 0.00 H new ATOM 0 HD21 LEU A 27 11.371 5.905 -0.878 1.00 0.00 H new ATOM 0 HD22 LEU A 27 11.190 4.745 -2.215 1.00 0.00 H new ATOM 0 HD23 LEU A 27 9.763 5.593 -1.575 1.00 0.00 H new ATOM 347 N PRO A 28 7.037 2.441 -3.091 1.00 0.00 N ATOM 348 CA PRO A 28 6.056 1.633 -3.795 1.00 0.00 C ATOM 349 C PRO A 28 6.608 0.237 -4.092 1.00 0.00 C ATOM 350 O PRO A 28 7.152 -0.004 -5.168 1.00 0.00 O ATOM 351 CB PRO A 28 5.726 2.421 -5.052 1.00 0.00 C ATOM 352 CG PRO A 28 6.875 3.397 -5.243 1.00 0.00 C ATOM 353 CD PRO A 28 7.484 3.597 -3.864 1.00 0.00 C ATOM 0 HA PRO A 28 5.157 1.455 -3.206 1.00 0.00 H new ATOM 0 HB2 PRO A 28 5.627 1.760 -5.913 1.00 0.00 H new ATOM 0 HB3 PRO A 28 4.778 2.949 -4.945 1.00 0.00 H new ATOM 0 HG2 PRO A 28 7.612 3.001 -5.942 1.00 0.00 H new ATOM 0 HG3 PRO A 28 6.521 4.342 -5.655 1.00 0.00 H new ATOM 0 HD2 PRO A 28 8.572 3.643 -3.914 1.00 0.00 H new ATOM 0 HD3 PRO A 28 7.146 4.530 -3.413 1.00 0.00 H new ATOM 361 N VAL A 29 6.448 -0.647 -3.118 1.00 0.00 N ATOM 362 CA VAL A 29 6.923 -2.013 -3.261 1.00 0.00 C ATOM 363 C VAL A 29 5.987 -2.956 -2.503 1.00 0.00 C ATOM 364 O VAL A 29 6.441 -3.894 -1.849 1.00 0.00 O ATOM 365 CB VAL A 29 8.378 -2.113 -2.796 1.00 0.00 C ATOM 366 CG1 VAL A 29 9.265 -1.124 -3.554 1.00 0.00 C ATOM 367 CG2 VAL A 29 8.485 -1.899 -1.285 1.00 0.00 C ATOM 0 H VAL A 29 5.996 -0.444 -2.226 1.00 0.00 H new ATOM 0 HA VAL A 29 6.909 -2.314 -4.308 1.00 0.00 H new ATOM 0 HB VAL A 29 8.733 -3.119 -3.018 1.00 0.00 H new ATOM 0 HG11 VAL A 29 10.293 -1.216 -3.204 1.00 0.00 H new ATOM 0 HG12 VAL A 29 9.224 -1.342 -4.621 1.00 0.00 H new ATOM 0 HG13 VAL A 29 8.911 -0.108 -3.377 1.00 0.00 H new ATOM 0 HG21 VAL A 29 9.529 -1.975 -0.980 1.00 0.00 H new ATOM 0 HG22 VAL A 29 8.103 -0.910 -1.030 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.899 -2.659 -0.768 1.00 0.00 H new