USER MOD reduce.3.24.130724 H: found=0, std=0, add=141, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 143 hydrogens (8 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 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -0.208 K(o=-0.21,f=-4!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot -95:sc= 1.25 USER MOD Single : A 12 SER OG : rot 180:sc= 0.119 USER MOD Single : A 13 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0781) USER MOD Single : A 18 HIS :FLIP no HE2:sc= 0.161 F(o=-0.65,f=0.16) USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -0.936 1.741 9.545 1.00 0.00 N HETATM 2 CA PCA A 1 -0.797 1.295 8.209 1.00 0.00 C HETATM 3 CB PCA A 1 0.102 0.094 8.334 1.00 0.00 C HETATM 4 CG PCA A 1 0.946 0.535 9.500 1.00 0.00 C HETATM 5 CD PCA A 1 -0.017 1.349 10.360 1.00 0.00 C HETATM 6 OE PCA A 1 0.091 1.608 11.586 1.00 0.00 O HETATM 7 C PCA A 1 -2.148 0.920 7.632 1.00 0.00 C HETATM 8 O PCA A 1 -2.781 -0.053 8.063 1.00 0.00 O HETATM 0 H2 PCA A 1 -0.002 1.994 9.926 1.00 0.00 H new HETATM 0 HA PCA A 1 -0.390 2.052 7.539 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -0.450 -0.823 8.540 1.00 0.00 H new HETATM 0 HB3 PCA A 1 0.691 -0.084 7.434 1.00 0.00 H new HETATM 0 HG2 PCA A 1 1.348 -0.317 10.047 1.00 0.00 H new HETATM 0 HG3 PCA A 1 1.796 1.135 9.174 1.00 0.00 H new ATOM 15 N GLY A 2 -2.610 1.730 6.728 1.00 0.00 N ATOM 16 CA GLY A 2 -3.829 1.489 6.038 1.00 0.00 C ATOM 17 C GLY A 2 -3.539 1.555 4.585 1.00 0.00 C ATOM 18 O GLY A 2 -3.109 2.587 4.098 1.00 0.00 O ATOM 0 H GLY A 2 -2.138 2.590 6.449 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -4.234 0.513 6.304 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -4.579 2.231 6.313 1.00 0.00 H new ATOM 22 N CYS A 3 -3.711 0.469 3.915 1.00 0.00 N ATOM 23 CA CYS A 3 -3.346 0.374 2.517 1.00 0.00 C ATOM 24 C CYS A 3 -4.542 0.566 1.635 1.00 0.00 C ATOM 25 O CYS A 3 -4.530 1.331 0.676 1.00 0.00 O ATOM 26 CB CYS A 3 -2.719 -0.988 2.252 1.00 0.00 C ATOM 27 SG CYS A 3 -1.421 -1.453 3.451 1.00 0.00 S ATOM 0 H CYS A 3 -4.107 -0.386 4.307 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.628 1.162 2.289 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.502 -1.746 2.267 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.291 -0.991 1.249 1.00 0.00 H new ATOM 32 N CYS A 4 -5.581 -0.069 2.006 1.00 0.00 N ATOM 33 CA CYS A 4 -6.791 -0.115 1.204 1.00 0.00 C ATOM 34 C CYS A 4 -7.764 0.977 1.584 1.00 0.00 C ATOM 35 O CYS A 4 -8.962 0.874 1.328 1.00 0.00 O ATOM 36 CB CYS A 4 -7.443 -1.484 1.327 1.00 0.00 C ATOM 37 SG CYS A 4 -6.355 -2.854 0.838 1.00 0.00 S ATOM 0 H CYS A 4 -5.643 -0.587 2.883 1.00 0.00 H new ATOM 0 HA CYS A 4 -6.510 0.056 0.165 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.761 -1.634 2.359 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -8.341 -1.506 0.710 1.00 0.00 H new ATOM 42 N ASN A 5 -7.253 2.038 2.130 1.00 0.00 N ATOM 43 CA ASN A 5 -8.090 3.151 2.499 1.00 0.00 C ATOM 44 C ASN A 5 -8.210 4.111 1.334 1.00 0.00 C ATOM 45 O ASN A 5 -9.055 4.999 1.332 1.00 0.00 O ATOM 46 CB ASN A 5 -7.583 3.873 3.772 1.00 0.00 C ATOM 47 CG ASN A 5 -6.156 4.420 3.692 1.00 0.00 C ATOM 48 OD1 ASN A 5 -5.647 4.756 2.630 1.00 0.00 O ATOM 49 ND2 ASN A 5 -5.512 4.518 4.821 1.00 0.00 N ATOM 0 H ASN A 5 -6.261 2.162 2.332 1.00 0.00 H new ATOM 0 HA ASN A 5 -9.078 2.761 2.742 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -8.259 4.699 3.994 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -7.642 3.179 4.610 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -4.559 4.882 4.835 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -5.961 4.231 5.691 1.00 0.00 H new ATOM 56 N GLY A 6 -7.389 3.910 0.340 1.00 0.00 N ATOM 57 CA GLY A 6 -7.410 4.741 -0.818 1.00 0.00 C ATOM 58 C GLY A 6 -6.065 4.759 -1.494 1.00 0.00 C ATOM 59 O GLY A 6 -5.144 4.041 -1.054 1.00 0.00 O ATOM 0 H GLY A 6 -6.691 3.166 0.316 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -8.166 4.380 -1.515 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -7.693 5.755 -0.537 1.00 0.00 H new ATOM 63 N PRO A 7 -5.897 5.600 -2.535 1.00 0.00 N ATOM 64 CA PRO A 7 -4.647 5.694 -3.313 1.00 0.00 C ATOM 65 C PRO A 7 -3.438 6.094 -2.468 1.00 0.00 C ATOM 66 O PRO A 7 -2.306 5.778 -2.807 1.00 0.00 O ATOM 67 CB PRO A 7 -4.940 6.795 -4.339 1.00 0.00 C ATOM 68 CG PRO A 7 -6.424 6.870 -4.412 1.00 0.00 C ATOM 69 CD PRO A 7 -6.925 6.525 -3.046 1.00 0.00 C ATOM 0 HA PRO A 7 -4.386 4.728 -3.746 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.512 7.748 -4.028 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -4.509 6.554 -5.311 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.750 7.868 -4.706 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -6.813 6.176 -5.157 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -7.020 7.410 -2.416 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -7.907 6.054 -3.084 1.00 0.00 H new ATOM 77 N LYS A 8 -3.678 6.746 -1.349 1.00 0.00 N ATOM 78 CA LYS A 8 -2.596 7.212 -0.512 1.00 0.00 C ATOM 79 C LYS A 8 -2.189 6.150 0.504 1.00 0.00 C ATOM 80 O LYS A 8 -1.196 6.311 1.218 1.00 0.00 O ATOM 81 CB LYS A 8 -2.969 8.537 0.172 1.00 0.00 C ATOM 82 CG LYS A 8 -3.191 9.687 -0.809 1.00 0.00 C ATOM 83 CD LYS A 8 -3.663 10.960 -0.110 1.00 0.00 C ATOM 84 CE LYS A 8 -5.060 10.796 0.479 1.00 0.00 C ATOM 85 NZ LYS A 8 -5.523 12.029 1.148 1.00 0.00 N ATOM 0 H LYS A 8 -4.611 6.964 -1.000 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.731 7.399 -1.148 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.875 8.391 0.760 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.178 8.812 0.869 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.263 9.891 -1.343 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.929 9.389 -1.554 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.962 11.221 0.683 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.662 11.787 -0.820 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.759 10.528 -0.313 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.058 9.973 1.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.476 11.877 1.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.870 12.271 1.921 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.549 12.808 0.460 1.00 0.00 H new ATOM 99 N GLY A 9 -2.932 5.040 0.549 1.00 0.00 N ATOM 100 CA GLY A 9 -2.562 3.970 1.431 1.00 0.00 C ATOM 101 C GLY A 9 -1.495 3.119 0.794 1.00 0.00 C ATOM 102 O GLY A 9 -0.663 2.516 1.470 1.00 0.00 O ATOM 0 H GLY A 9 -3.771 4.876 -0.007 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.199 4.376 2.375 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.435 3.360 1.661 1.00 0.00 H new ATOM 106 N CYS A 10 -1.472 3.146 -0.515 1.00 0.00 N ATOM 107 CA CYS A 10 -0.536 2.378 -1.317 1.00 0.00 C ATOM 108 C CYS A 10 0.774 3.142 -1.515 1.00 0.00 C ATOM 109 O CYS A 10 1.558 2.836 -2.420 1.00 0.00 O ATOM 110 CB CYS A 10 -1.188 2.069 -2.661 1.00 0.00 C ATOM 111 SG CYS A 10 -2.763 1.170 -2.492 1.00 0.00 S ATOM 0 H CYS A 10 -2.114 3.712 -1.070 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.294 1.449 -0.801 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.363 3.002 -3.198 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.500 1.478 -3.266 1.00 0.00 H new ATOM 116 N SER A 11 1.022 4.102 -0.638 1.00 0.00 N ATOM 117 CA SER A 11 2.199 4.930 -0.700 1.00 0.00 C ATOM 118 C SER A 11 3.469 4.137 -0.352 1.00 0.00 C ATOM 119 O SER A 11 4.538 4.386 -0.902 1.00 0.00 O ATOM 120 CB SER A 11 2.003 6.136 0.222 1.00 0.00 C ATOM 121 OG SER A 11 1.480 5.729 1.493 1.00 0.00 O ATOM 0 H SER A 11 0.402 4.324 0.141 1.00 0.00 H new ATOM 0 HA SER A 11 2.338 5.285 -1.721 1.00 0.00 H new ATOM 0 HB2 SER A 11 2.954 6.649 0.363 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.323 6.849 -0.244 1.00 0.00 H new ATOM 0 HG SER A 11 0.504 5.817 1.489 1.00 0.00 H new ATOM 127 N SER A 12 3.335 3.172 0.539 1.00 0.00 N ATOM 128 CA SER A 12 4.448 2.346 0.932 1.00 0.00 C ATOM 129 C SER A 12 4.627 1.202 -0.064 1.00 0.00 C ATOM 130 O SER A 12 3.689 0.854 -0.819 1.00 0.00 O ATOM 131 CB SER A 12 4.197 1.796 2.329 1.00 0.00 C ATOM 132 OG SER A 12 2.958 1.112 2.372 1.00 0.00 O ATOM 0 H SER A 12 2.456 2.944 1.004 1.00 0.00 H new ATOM 0 HA SER A 12 5.360 2.943 0.940 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.004 1.120 2.611 1.00 0.00 H new ATOM 0 HB3 SER A 12 4.196 2.611 3.053 1.00 0.00 H new ATOM 0 HG SER A 12 2.809 0.762 3.275 1.00 0.00 H new ATOM 138 N LYS A 13 5.805 0.621 -0.082 1.00 0.00 N ATOM 139 CA LYS A 13 6.094 -0.501 -0.951 1.00 0.00 C ATOM 140 C LYS A 13 5.361 -1.708 -0.388 1.00 0.00 C ATOM 141 O LYS A 13 4.841 -2.539 -1.131 1.00 0.00 O ATOM 142 CB LYS A 13 7.632 -0.723 -1.012 1.00 0.00 C ATOM 143 CG LYS A 13 8.169 -1.705 -2.076 1.00 0.00 C ATOM 144 CD LYS A 13 7.869 -3.173 -1.781 1.00 0.00 C ATOM 145 CE LYS A 13 8.517 -4.084 -2.813 1.00 0.00 C ATOM 146 NZ LYS A 13 7.993 -3.870 -4.181 1.00 0.00 N ATOM 0 H LYS A 13 6.589 0.911 0.503 1.00 0.00 H new ATOM 0 HA LYS A 13 5.757 -0.323 -1.972 1.00 0.00 H new ATOM 0 HB2 LYS A 13 8.105 0.245 -1.178 1.00 0.00 H new ATOM 0 HB3 LYS A 13 7.960 -1.074 -0.034 1.00 0.00 H new ATOM 0 HG2 LYS A 13 7.739 -1.445 -3.044 1.00 0.00 H new ATOM 0 HG3 LYS A 13 9.248 -1.576 -2.161 1.00 0.00 H new ATOM 0 HD2 LYS A 13 8.233 -3.429 -0.786 1.00 0.00 H new ATOM 0 HD3 LYS A 13 6.791 -3.333 -1.776 1.00 0.00 H new ATOM 0 HE2 LYS A 13 9.594 -3.917 -2.812 1.00 0.00 H new ATOM 0 HE3 LYS A 13 8.355 -5.123 -2.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 8.368 -4.604 -4.815 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.954 -3.922 -4.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 8.288 -2.933 -4.523 1.00 0.00 H new ATOM 160 N TRP A 14 5.282 -1.748 0.937 1.00 0.00 N ATOM 161 CA TRP A 14 4.613 -2.800 1.669 1.00 0.00 C ATOM 162 C TRP A 14 3.166 -2.939 1.193 1.00 0.00 C ATOM 163 O TRP A 14 2.748 -4.016 0.749 1.00 0.00 O ATOM 164 CB TRP A 14 4.660 -2.490 3.177 1.00 0.00 C ATOM 165 CG TRP A 14 4.175 -3.607 4.052 1.00 0.00 C ATOM 166 CD1 TRP A 14 4.906 -4.666 4.481 1.00 0.00 C ATOM 167 CD2 TRP A 14 2.862 -3.775 4.611 1.00 0.00 C ATOM 168 NE1 TRP A 14 4.134 -5.484 5.259 1.00 0.00 N ATOM 169 CE2 TRP A 14 2.879 -4.962 5.359 1.00 0.00 C ATOM 170 CE3 TRP A 14 1.680 -3.040 4.551 1.00 0.00 C ATOM 171 CZ2 TRP A 14 1.761 -5.431 6.041 1.00 0.00 C ATOM 172 CZ3 TRP A 14 0.570 -3.504 5.227 1.00 0.00 C ATOM 173 CH2 TRP A 14 0.617 -4.689 5.964 1.00 0.00 C ATOM 0 H TRP A 14 5.691 -1.033 1.538 1.00 0.00 H new ATOM 0 HA TRP A 14 5.124 -3.746 1.487 1.00 0.00 H new ATOM 0 HB2 TRP A 14 5.686 -2.246 3.454 1.00 0.00 H new ATOM 0 HB3 TRP A 14 4.057 -1.603 3.373 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.945 -4.838 4.243 1.00 0.00 H new ATOM 0 HE1 TRP A 14 4.449 -6.350 5.696 1.00 0.00 H new ATOM 0 HE3 TRP A 14 1.633 -2.122 3.984 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 1.796 -6.348 6.610 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -0.351 -2.941 5.185 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -0.268 -5.025 6.483 1.00 0.00 H new ATOM 184 N CYS A 15 2.427 -1.848 1.238 1.00 0.00 N ATOM 185 CA CYS A 15 1.044 -1.857 0.801 1.00 0.00 C ATOM 186 C CYS A 15 0.922 -2.128 -0.688 1.00 0.00 C ATOM 187 O CYS A 15 0.097 -2.917 -1.103 1.00 0.00 O ATOM 188 CB CYS A 15 0.345 -0.556 1.164 1.00 0.00 C ATOM 189 SG CYS A 15 0.157 -0.287 2.956 1.00 0.00 S ATOM 0 H CYS A 15 2.761 -0.944 1.573 1.00 0.00 H new ATOM 0 HA CYS A 15 0.550 -2.673 1.328 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.907 0.276 0.740 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.641 -0.544 0.700 1.00 0.00 H new ATOM 194 N ARG A 16 1.788 -1.529 -1.480 1.00 0.00 N ATOM 195 CA ARG A 16 1.722 -1.677 -2.929 1.00 0.00 C ATOM 196 C ARG A 16 2.001 -3.126 -3.367 1.00 0.00 C ATOM 197 O ARG A 16 1.499 -3.581 -4.394 1.00 0.00 O ATOM 198 CB ARG A 16 2.674 -0.687 -3.606 1.00 0.00 C ATOM 199 CG ARG A 16 2.646 -0.721 -5.122 1.00 0.00 C ATOM 200 CD ARG A 16 3.480 0.395 -5.698 1.00 0.00 C ATOM 201 NE ARG A 16 3.517 0.373 -7.165 1.00 0.00 N ATOM 202 CZ ARG A 16 3.567 1.469 -7.933 1.00 0.00 C ATOM 203 NH1 ARG A 16 3.315 2.666 -7.406 1.00 0.00 N ATOM 204 NH2 ARG A 16 3.820 1.360 -9.230 1.00 0.00 N ATOM 0 H ARG A 16 2.548 -0.934 -1.150 1.00 0.00 H new ATOM 0 HA ARG A 16 0.706 -1.445 -3.249 1.00 0.00 H new ATOM 0 HB2 ARG A 16 2.426 0.321 -3.274 1.00 0.00 H new ATOM 0 HB3 ARG A 16 3.690 -0.892 -3.270 1.00 0.00 H new ATOM 0 HG2 ARG A 16 3.021 -1.681 -5.476 1.00 0.00 H new ATOM 0 HG3 ARG A 16 1.618 -0.631 -5.473 1.00 0.00 H new ATOM 0 HD2 ARG A 16 3.081 1.352 -5.363 1.00 0.00 H new ATOM 0 HD3 ARG A 16 4.496 0.321 -5.311 1.00 0.00 H new ATOM 0 HE ARG A 16 3.504 -0.535 -7.629 1.00 0.00 H new ATOM 0 HH11 ARG A 16 3.084 2.749 -6.416 1.00 0.00 H new ATOM 0 HH12 ARG A 16 3.354 3.500 -7.992 1.00 0.00 H new ATOM 0 HH21 ARG A 16 3.977 0.441 -9.644 1.00 0.00 H new ATOM 0 HH22 ARG A 16 3.858 2.195 -9.814 1.00 0.00 H new ATOM 218 N ASP A 17 2.773 -3.842 -2.580 1.00 0.00 N ATOM 219 CA ASP A 17 3.109 -5.225 -2.900 1.00 0.00 C ATOM 220 C ASP A 17 2.123 -6.206 -2.268 1.00 0.00 C ATOM 221 O ASP A 17 1.626 -7.116 -2.930 1.00 0.00 O ATOM 222 CB ASP A 17 4.528 -5.560 -2.428 1.00 0.00 C ATOM 223 CG ASP A 17 5.001 -6.928 -2.873 1.00 0.00 C ATOM 224 OD1 ASP A 17 5.472 -7.056 -4.023 1.00 0.00 O ATOM 225 OD2 ASP A 17 4.968 -7.879 -2.071 1.00 0.00 O ATOM 0 H ASP A 17 3.183 -3.496 -1.713 1.00 0.00 H new ATOM 0 HA ASP A 17 3.051 -5.326 -3.984 1.00 0.00 H new ATOM 0 HB2 ASP A 17 5.217 -4.805 -2.806 1.00 0.00 H new ATOM 0 HB3 ASP A 17 4.563 -5.507 -1.340 1.00 0.00 H new ATOM 230 N HIS A 18 1.792 -5.993 -1.009 1.00 0.00 N ATOM 231 CA HIS A 18 1.000 -6.985 -0.269 1.00 0.00 C ATOM 232 C HIS A 18 -0.496 -6.738 -0.325 1.00 0.00 C ATOM 233 O HIS A 18 -1.280 -7.647 -0.045 1.00 0.00 O ATOM 234 CB HIS A 18 1.446 -7.106 1.193 1.00 0.00 C ATOM 235 CG HIS A 18 2.900 -7.398 1.372 1.00 0.00 C ATOM 236 ND1 HIS A 18 3.846 -6.721 2.045 1.00 0.00 N flip ATOM 237 CD2 HIS A 18 3.547 -8.450 0.770 1.00 0.00 C flip ATOM 238 CE1 HIS A 18 5.027 -7.360 1.840 1.00 0.00 C flip ATOM 239 NE2 HIS A 18 4.824 -8.397 1.070 1.00 0.00 N flip ATOM 0 H HIS A 18 2.048 -5.162 -0.476 1.00 0.00 H new ATOM 0 HA HIS A 18 1.194 -7.927 -0.782 1.00 0.00 H new ATOM 0 HB2 HIS A 18 1.208 -6.177 1.711 1.00 0.00 H new ATOM 0 HB3 HIS A 18 0.867 -7.896 1.673 1.00 0.00 H new ATOM 0 HD1 HIS A 18 3.703 -5.882 2.607 1.00 0.00 H new ATOM 0 HD2 HIS A 18 3.080 -9.200 0.149 1.00 0.00 H new ATOM 0 HE1 HIS A 18 5.981 -7.060 2.248 1.00 0.00 H new ATOM 248 N ALA A 19 -0.906 -5.538 -0.651 1.00 0.00 N ATOM 249 CA ALA A 19 -2.314 -5.242 -0.713 1.00 0.00 C ATOM 250 C ALA A 19 -2.788 -5.288 -2.149 1.00 0.00 C ATOM 251 O ALA A 19 -2.101 -4.826 -3.068 1.00 0.00 O ATOM 252 CB ALA A 19 -2.625 -3.910 -0.064 1.00 0.00 C ATOM 0 H ALA A 19 -0.290 -4.756 -0.876 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.856 -6.002 -0.150 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.696 -3.716 -0.127 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.322 -3.936 0.983 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.081 -3.118 -0.580 1.00 0.00 H new ATOM 258 N ARG A 20 -3.947 -5.846 -2.344 1.00 0.00 N ATOM 259 CA ARG A 20 -4.502 -6.065 -3.671 1.00 0.00 C ATOM 260 C ARG A 20 -5.338 -4.871 -4.090 1.00 0.00 C ATOM 261 O ARG A 20 -5.824 -4.784 -5.209 1.00 0.00 O ATOM 262 CB ARG A 20 -5.328 -7.338 -3.668 1.00 0.00 C ATOM 263 CG ARG A 20 -4.562 -8.510 -3.091 1.00 0.00 C ATOM 264 CD ARG A 20 -5.404 -9.746 -3.021 1.00 0.00 C ATOM 265 NE ARG A 20 -4.760 -10.785 -2.226 1.00 0.00 N ATOM 266 CZ ARG A 20 -5.368 -11.886 -1.790 1.00 0.00 C ATOM 267 NH1 ARG A 20 -6.546 -12.242 -2.287 1.00 0.00 N ATOM 268 NH2 ARG A 20 -4.785 -12.641 -0.874 1.00 0.00 N ATOM 0 H ARG A 20 -4.549 -6.169 -1.586 1.00 0.00 H new ATOM 0 HA ARG A 20 -3.693 -6.177 -4.393 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -6.237 -7.179 -3.089 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -5.636 -7.573 -4.687 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -3.681 -8.705 -3.703 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.207 -8.256 -2.092 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -6.374 -9.503 -2.587 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -5.589 -10.119 -4.028 1.00 0.00 H new ATOM 0 HE ARG A 20 -3.776 -10.660 -1.988 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -6.990 -11.671 -3.006 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -7.008 -13.087 -1.950 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -3.872 -12.379 -0.503 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -5.249 -13.485 -0.538 1.00 0.00 H new ATOM 282 N CYS A 21 -5.477 -3.944 -3.177 1.00 0.00 N ATOM 283 CA CYS A 21 -6.188 -2.698 -3.410 1.00 0.00 C ATOM 284 C CYS A 21 -5.236 -1.672 -4.011 1.00 0.00 C ATOM 285 O CYS A 21 -5.584 -0.505 -4.222 1.00 0.00 O ATOM 286 CB CYS A 21 -6.721 -2.194 -2.089 1.00 0.00 C ATOM 287 SG CYS A 21 -5.436 -2.126 -0.804 1.00 0.00 S ATOM 0 H CYS A 21 -5.096 -4.028 -2.234 1.00 0.00 H new ATOM 0 HA CYS A 21 -7.013 -2.860 -4.104 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -7.146 -1.200 -2.227 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -7.531 -2.843 -1.755 1.00 0.00 H new ATOM 292 N CYS A 22 -4.036 -2.115 -4.266 1.00 0.00 N ATOM 293 CA CYS A 22 -3.018 -1.305 -4.838 1.00 0.00 C ATOM 294 C CYS A 22 -2.683 -1.864 -6.198 1.00 0.00 C ATOM 295 O CYS A 22 -1.989 -2.882 -6.312 1.00 0.00 O ATOM 296 CB CYS A 22 -1.796 -1.304 -3.925 1.00 0.00 C ATOM 297 SG CYS A 22 -2.166 -0.746 -2.227 1.00 0.00 S ATOM 0 H CYS A 22 -3.741 -3.072 -4.074 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.355 -0.274 -4.947 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.378 -2.310 -3.887 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.031 -0.657 -4.354 1.00 0.00 H new HETATM 304 N NH2 A 23 -3.239 -1.281 -7.221 1.00 0.00 N TER 305 NH2 A 23