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 Set 1.1: A 11 SER OG : rot -100:sc= 0.382 USER MOD Set 1.2: A 12 SER OG : rot 180:sc= 0.00502 USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -0.208 X(o=-0.21,f=-0.053) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ -131:sc= 1.22 (180deg=-0.838!) USER MOD Single : A 18 HIS :FLIP no HE2:sc= 0.167 F(o=-0.83,f=0.17) USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -7.878 -1.052 4.982 1.00 0.00 N HETATM 2 CA PCA A 1 -7.429 -0.219 6.036 1.00 0.00 C HETATM 3 CB PCA A 1 -8.010 -0.866 7.261 1.00 0.00 C HETATM 4 CG PCA A 1 -9.291 -1.399 6.675 1.00 0.00 C HETATM 5 CD PCA A 1 -8.913 -1.768 5.243 1.00 0.00 C HETATM 6 OE PCA A 1 -9.504 -2.582 4.479 1.00 0.00 O HETATM 7 C PCA A 1 -5.923 -0.231 6.055 1.00 0.00 C HETATM 8 O PCA A 1 -5.299 -1.255 5.765 1.00 0.00 O HETATM 0 H2 PCA A 1 -8.918 -1.052 4.958 1.00 0.00 H new HETATM 0 HA PCA A 1 -7.730 0.825 5.951 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -7.372 -1.654 7.661 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -8.183 -0.155 8.069 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -9.654 -2.265 7.228 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -10.083 -0.651 6.699 1.00 0.00 H new ATOM 15 N GLY A 2 -5.346 0.894 6.342 1.00 0.00 N ATOM 16 CA GLY A 2 -3.924 1.013 6.330 1.00 0.00 C ATOM 17 C GLY A 2 -3.468 1.587 5.029 1.00 0.00 C ATOM 18 O GLY A 2 -3.402 2.803 4.864 1.00 0.00 O ATOM 0 H GLY A 2 -5.844 1.749 6.589 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -3.598 1.650 7.152 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -3.468 0.035 6.485 1.00 0.00 H new ATOM 22 N CYS A 3 -3.219 0.738 4.086 1.00 0.00 N ATOM 23 CA CYS A 3 -2.747 1.185 2.803 1.00 0.00 C ATOM 24 C CYS A 3 -3.914 1.383 1.855 1.00 0.00 C ATOM 25 O CYS A 3 -3.996 2.351 1.125 1.00 0.00 O ATOM 26 CB CYS A 3 -1.739 0.183 2.227 1.00 0.00 C ATOM 27 SG CYS A 3 -0.361 -0.237 3.366 1.00 0.00 S ATOM 0 H CYS A 3 -3.333 -0.272 4.174 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.241 2.142 2.928 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.266 -0.733 1.959 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.323 0.592 1.306 1.00 0.00 H new ATOM 32 N CYS A 4 -4.842 0.514 1.955 1.00 0.00 N ATOM 33 CA CYS A 4 -5.957 0.457 1.016 1.00 0.00 C ATOM 34 C CYS A 4 -7.139 1.342 1.410 1.00 0.00 C ATOM 35 O CYS A 4 -8.185 1.300 0.780 1.00 0.00 O ATOM 36 CB CYS A 4 -6.400 -0.988 0.837 1.00 0.00 C ATOM 37 SG CYS A 4 -5.031 -2.105 0.389 1.00 0.00 S ATOM 0 H CYS A 4 -4.876 -0.196 2.687 1.00 0.00 H new ATOM 0 HA CYS A 4 -5.594 0.857 0.069 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -6.859 -1.338 1.761 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -7.166 -1.034 0.063 1.00 0.00 H new ATOM 42 N ASN A 5 -6.975 2.175 2.416 1.00 0.00 N ATOM 43 CA ASN A 5 -8.072 3.051 2.809 1.00 0.00 C ATOM 44 C ASN A 5 -7.690 4.478 2.467 1.00 0.00 C ATOM 45 O ASN A 5 -7.887 5.409 3.229 1.00 0.00 O ATOM 46 CB ASN A 5 -8.440 2.866 4.304 1.00 0.00 C ATOM 47 CG ASN A 5 -9.760 3.566 4.709 1.00 0.00 C ATOM 48 OD1 ASN A 5 -10.854 3.021 4.517 1.00 0.00 O ATOM 49 ND2 ASN A 5 -9.675 4.718 5.302 1.00 0.00 N ATOM 0 H ASN A 5 -6.121 2.268 2.966 1.00 0.00 H new ATOM 0 HA ASN A 5 -8.975 2.791 2.257 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -8.522 1.801 4.520 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -7.629 3.254 4.920 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -10.521 5.192 5.620 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -8.763 5.149 5.450 1.00 0.00 H new ATOM 56 N GLY A 6 -7.113 4.620 1.306 1.00 0.00 N ATOM 57 CA GLY A 6 -6.744 5.901 0.804 1.00 0.00 C ATOM 58 C GLY A 6 -5.908 5.750 -0.435 1.00 0.00 C ATOM 59 O GLY A 6 -5.110 4.804 -0.519 1.00 0.00 O ATOM 0 H GLY A 6 -6.887 3.844 0.684 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -7.638 6.483 0.580 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -6.187 6.451 1.563 1.00 0.00 H new ATOM 63 N PRO A 7 -6.054 6.651 -1.425 1.00 0.00 N ATOM 64 CA PRO A 7 -5.284 6.589 -2.668 1.00 0.00 C ATOM 65 C PRO A 7 -3.790 6.738 -2.424 1.00 0.00 C ATOM 66 O PRO A 7 -2.982 6.210 -3.160 1.00 0.00 O ATOM 67 CB PRO A 7 -5.797 7.779 -3.481 1.00 0.00 C ATOM 68 CG PRO A 7 -7.098 8.138 -2.862 1.00 0.00 C ATOM 69 CD PRO A 7 -6.983 7.791 -1.417 1.00 0.00 C ATOM 0 HA PRO A 7 -5.410 5.629 -3.168 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -5.098 8.614 -3.441 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.920 7.515 -4.531 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -7.311 9.199 -2.991 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.916 7.590 -3.330 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.595 8.624 -0.831 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -7.948 7.522 -0.988 1.00 0.00 H new ATOM 77 N LYS A 8 -3.427 7.433 -1.366 1.00 0.00 N ATOM 78 CA LYS A 8 -2.039 7.646 -1.044 1.00 0.00 C ATOM 79 C LYS A 8 -1.634 6.744 0.107 1.00 0.00 C ATOM 80 O LYS A 8 -0.554 6.885 0.674 1.00 0.00 O ATOM 81 CB LYS A 8 -1.784 9.120 -0.710 1.00 0.00 C ATOM 82 CG LYS A 8 -2.143 10.073 -1.840 1.00 0.00 C ATOM 83 CD LYS A 8 -1.340 9.769 -3.091 1.00 0.00 C ATOM 84 CE LYS A 8 -1.774 10.632 -4.256 1.00 0.00 C ATOM 85 NZ LYS A 8 -0.999 10.330 -5.473 1.00 0.00 N ATOM 0 H LYS A 8 -4.083 7.861 -0.712 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.429 7.393 -1.911 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.360 9.388 0.176 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.732 9.250 -0.458 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.208 9.995 -2.060 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.957 11.100 -1.526 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.281 9.931 -2.892 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.458 8.717 -3.353 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.835 10.474 -4.451 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.650 11.683 -3.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.323 10.940 -6.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.011 10.504 -5.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.137 9.333 -5.734 1.00 0.00 H new ATOM 99 N GLY A 9 -2.508 5.803 0.430 1.00 0.00 N ATOM 100 CA GLY A 9 -2.229 4.838 1.460 1.00 0.00 C ATOM 101 C GLY A 9 -1.270 3.788 0.951 1.00 0.00 C ATOM 102 O GLY A 9 -0.445 3.265 1.692 1.00 0.00 O ATOM 0 H GLY A 9 -3.420 5.694 -0.015 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.803 5.338 2.330 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.156 4.366 1.786 1.00 0.00 H new ATOM 106 N CYS A 10 -1.368 3.504 -0.318 1.00 0.00 N ATOM 107 CA CYS A 10 -0.546 2.498 -0.964 1.00 0.00 C ATOM 108 C CYS A 10 0.725 3.106 -1.542 1.00 0.00 C ATOM 109 O CYS A 10 1.299 2.580 -2.507 1.00 0.00 O ATOM 110 CB CYS A 10 -1.354 1.806 -2.052 1.00 0.00 C ATOM 111 SG CYS A 10 -2.804 0.908 -1.425 1.00 0.00 S ATOM 0 H CYS A 10 -2.026 3.965 -0.947 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.243 1.764 -0.217 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.684 2.551 -2.776 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.708 1.108 -2.584 1.00 0.00 H new ATOM 116 N SER A 11 1.182 4.173 -0.916 1.00 0.00 N ATOM 117 CA SER A 11 2.365 4.881 -1.307 1.00 0.00 C ATOM 118 C SER A 11 3.603 3.984 -1.196 1.00 0.00 C ATOM 119 O SER A 11 4.425 3.912 -2.121 1.00 0.00 O ATOM 120 CB SER A 11 2.481 6.103 -0.406 1.00 0.00 C ATOM 121 OG SER A 11 2.193 5.739 0.949 1.00 0.00 O ATOM 0 H SER A 11 0.721 4.575 -0.100 1.00 0.00 H new ATOM 0 HA SER A 11 2.300 5.189 -2.351 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.485 6.521 -0.474 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.790 6.878 -0.738 1.00 0.00 H new ATOM 0 HG SER A 11 1.273 5.997 1.169 1.00 0.00 H new ATOM 127 N SER A 12 3.698 3.285 -0.088 1.00 0.00 N ATOM 128 CA SER A 12 4.793 2.392 0.190 1.00 0.00 C ATOM 129 C SER A 12 4.773 1.184 -0.756 1.00 0.00 C ATOM 130 O SER A 12 3.693 0.609 -1.026 1.00 0.00 O ATOM 131 CB SER A 12 4.663 1.915 1.631 1.00 0.00 C ATOM 132 OG SER A 12 4.424 3.016 2.501 1.00 0.00 O ATOM 0 H SER A 12 3.002 3.324 0.657 1.00 0.00 H new ATOM 0 HA SER A 12 5.735 2.919 0.040 1.00 0.00 H new ATOM 0 HB2 SER A 12 3.847 1.197 1.710 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.573 1.397 1.932 1.00 0.00 H new ATOM 0 HG SER A 12 4.341 2.693 3.422 1.00 0.00 H new ATOM 138 N LYS A 13 5.947 0.801 -1.253 1.00 0.00 N ATOM 139 CA LYS A 13 6.097 -0.385 -2.089 1.00 0.00 C ATOM 140 C LYS A 13 5.629 -1.597 -1.293 1.00 0.00 C ATOM 141 O LYS A 13 5.055 -2.501 -1.853 1.00 0.00 O ATOM 142 CB LYS A 13 7.570 -0.534 -2.568 1.00 0.00 C ATOM 143 CG LYS A 13 7.845 -1.584 -3.684 1.00 0.00 C ATOM 144 CD LYS A 13 7.810 -3.048 -3.209 1.00 0.00 C ATOM 145 CE LYS A 13 8.187 -3.999 -4.345 1.00 0.00 C ATOM 146 NZ LYS A 13 8.302 -5.415 -3.917 1.00 0.00 N ATOM 0 H LYS A 13 6.819 1.304 -1.087 1.00 0.00 H new ATOM 0 HA LYS A 13 5.485 -0.296 -2.987 1.00 0.00 H new ATOM 0 HB2 LYS A 13 7.910 0.438 -2.925 1.00 0.00 H new ATOM 0 HB3 LYS A 13 8.184 -0.789 -1.704 1.00 0.00 H new ATOM 0 HG2 LYS A 13 7.107 -1.455 -4.476 1.00 0.00 H new ATOM 0 HG3 LYS A 13 8.822 -1.381 -4.123 1.00 0.00 H new ATOM 0 HD2 LYS A 13 8.499 -3.180 -2.375 1.00 0.00 H new ATOM 0 HD3 LYS A 13 6.813 -3.291 -2.841 1.00 0.00 H new ATOM 0 HE2 LYS A 13 7.438 -3.926 -5.133 1.00 0.00 H new ATOM 0 HE3 LYS A 13 9.136 -3.680 -4.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 9.197 -5.812 -4.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 8.284 -5.466 -2.878 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 7.506 -5.961 -4.305 1.00 0.00 H new ATOM 160 N TRP A 14 5.856 -1.568 0.026 1.00 0.00 N ATOM 161 CA TRP A 14 5.365 -2.603 0.942 1.00 0.00 C ATOM 162 C TRP A 14 3.861 -2.816 0.712 1.00 0.00 C ATOM 163 O TRP A 14 3.402 -3.941 0.492 1.00 0.00 O ATOM 164 CB TRP A 14 5.608 -2.169 2.405 1.00 0.00 C ATOM 165 CG TRP A 14 5.247 -3.209 3.438 1.00 0.00 C ATOM 166 CD1 TRP A 14 6.088 -4.125 3.994 1.00 0.00 C ATOM 167 CD2 TRP A 14 3.955 -3.436 4.036 1.00 0.00 C ATOM 168 NE1 TRP A 14 5.406 -4.915 4.886 1.00 0.00 N ATOM 169 CE2 TRP A 14 4.093 -4.513 4.930 1.00 0.00 C ATOM 170 CE3 TRP A 14 2.697 -2.836 3.896 1.00 0.00 C ATOM 171 CZ2 TRP A 14 3.029 -4.997 5.674 1.00 0.00 C ATOM 172 CZ3 TRP A 14 1.645 -3.319 4.637 1.00 0.00 C ATOM 173 CH2 TRP A 14 1.817 -4.391 5.516 1.00 0.00 C ATOM 0 H TRP A 14 6.384 -0.827 0.487 1.00 0.00 H new ATOM 0 HA TRP A 14 5.900 -3.534 0.753 1.00 0.00 H new ATOM 0 HB2 TRP A 14 6.660 -1.909 2.523 1.00 0.00 H new ATOM 0 HB3 TRP A 14 5.032 -1.265 2.602 1.00 0.00 H new ATOM 0 HD1 TRP A 14 7.140 -4.217 3.766 1.00 0.00 H new ATOM 0 HE1 TRP A 14 5.810 -5.678 5.429 1.00 0.00 H new ATOM 0 HE3 TRP A 14 2.556 -2.008 3.217 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 3.155 -5.825 6.355 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 0.671 -2.863 4.538 1.00 0.00 H new ATOM 0 HH2 TRP A 14 0.971 -4.748 6.084 1.00 0.00 H new ATOM 184 N CYS A 15 3.119 -1.720 0.708 1.00 0.00 N ATOM 185 CA CYS A 15 1.683 -1.755 0.502 1.00 0.00 C ATOM 186 C CYS A 15 1.360 -2.238 -0.888 1.00 0.00 C ATOM 187 O CYS A 15 0.545 -3.111 -1.067 1.00 0.00 O ATOM 188 CB CYS A 15 1.074 -0.372 0.713 1.00 0.00 C ATOM 189 SG CYS A 15 1.320 0.318 2.373 1.00 0.00 S ATOM 0 H CYS A 15 3.496 -0.783 0.847 1.00 0.00 H new ATOM 0 HA CYS A 15 1.257 -2.446 1.230 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.502 0.314 -0.018 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.004 -0.426 0.511 1.00 0.00 H new ATOM 194 N ARG A 16 2.052 -1.711 -1.869 1.00 0.00 N ATOM 195 CA ARG A 16 1.803 -2.065 -3.256 1.00 0.00 C ATOM 196 C ARG A 16 2.126 -3.547 -3.522 1.00 0.00 C ATOM 197 O ARG A 16 1.531 -4.180 -4.394 1.00 0.00 O ATOM 198 CB ARG A 16 2.636 -1.168 -4.171 1.00 0.00 C ATOM 199 CG ARG A 16 2.379 -1.380 -5.648 1.00 0.00 C ATOM 200 CD ARG A 16 0.951 -1.037 -6.010 1.00 0.00 C ATOM 201 NE ARG A 16 0.699 -1.213 -7.431 1.00 0.00 N ATOM 202 CZ ARG A 16 0.388 -0.220 -8.267 1.00 0.00 C ATOM 203 NH1 ARG A 16 0.279 1.021 -7.805 1.00 0.00 N ATOM 204 NH2 ARG A 16 0.191 -0.463 -9.552 1.00 0.00 N ATOM 0 H ARG A 16 2.799 -1.029 -1.736 1.00 0.00 H new ATOM 0 HA ARG A 16 0.744 -1.914 -3.465 1.00 0.00 H new ATOM 0 HB2 ARG A 16 2.432 -0.126 -3.924 1.00 0.00 H new ATOM 0 HB3 ARG A 16 3.693 -1.343 -3.969 1.00 0.00 H new ATOM 0 HG2 ARG A 16 3.063 -0.763 -6.231 1.00 0.00 H new ATOM 0 HG3 ARG A 16 2.584 -2.418 -5.910 1.00 0.00 H new ATOM 0 HD2 ARG A 16 0.269 -1.667 -5.439 1.00 0.00 H new ATOM 0 HD3 ARG A 16 0.742 -0.005 -5.729 1.00 0.00 H new ATOM 0 HE ARG A 16 0.764 -2.156 -7.814 1.00 0.00 H new ATOM 0 HH11 ARG A 16 0.433 1.212 -6.815 1.00 0.00 H new ATOM 0 HH12 ARG A 16 0.042 1.783 -8.440 1.00 0.00 H new ATOM 0 HH21 ARG A 16 0.276 -1.414 -9.910 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -0.046 0.301 -10.185 1.00 0.00 H new ATOM 218 N ASP A 17 3.040 -4.077 -2.759 1.00 0.00 N ATOM 219 CA ASP A 17 3.493 -5.436 -2.936 1.00 0.00 C ATOM 220 C ASP A 17 2.650 -6.418 -2.155 1.00 0.00 C ATOM 221 O ASP A 17 2.212 -7.424 -2.691 1.00 0.00 O ATOM 222 CB ASP A 17 4.938 -5.562 -2.480 1.00 0.00 C ATOM 223 CG ASP A 17 5.562 -6.859 -2.889 1.00 0.00 C ATOM 224 OD1 ASP A 17 6.035 -6.942 -4.021 1.00 0.00 O ATOM 225 OD2 ASP A 17 5.667 -7.784 -2.076 1.00 0.00 O ATOM 0 H ASP A 17 3.496 -3.581 -1.993 1.00 0.00 H new ATOM 0 HA ASP A 17 3.404 -5.672 -3.996 1.00 0.00 H new ATOM 0 HB2 ASP A 17 5.519 -4.738 -2.894 1.00 0.00 H new ATOM 0 HB3 ASP A 17 4.982 -5.469 -1.395 1.00 0.00 H new ATOM 230 N HIS A 18 2.400 -6.117 -0.894 1.00 0.00 N ATOM 231 CA HIS A 18 1.728 -7.078 -0.017 1.00 0.00 C ATOM 232 C HIS A 18 0.229 -6.878 0.032 1.00 0.00 C ATOM 233 O HIS A 18 -0.506 -7.804 0.369 1.00 0.00 O ATOM 234 CB HIS A 18 2.300 -7.049 1.410 1.00 0.00 C ATOM 235 CG HIS A 18 3.781 -7.228 1.475 1.00 0.00 C ATOM 236 ND1 HIS A 18 4.732 -6.428 1.971 1.00 0.00 N flip ATOM 237 CD2 HIS A 18 4.443 -8.293 0.933 1.00 0.00 C flip ATOM 238 CE1 HIS A 18 5.936 -7.009 1.724 1.00 0.00 C flip ATOM 239 NE2 HIS A 18 5.732 -8.136 1.096 1.00 0.00 N flip ATOM 0 H HIS A 18 2.645 -5.231 -0.452 1.00 0.00 H new ATOM 0 HA HIS A 18 1.922 -8.057 -0.455 1.00 0.00 H new ATOM 0 HB2 HIS A 18 2.038 -6.099 1.876 1.00 0.00 H new ATOM 0 HB3 HIS A 18 1.823 -7.834 1.997 1.00 0.00 H new ATOM 0 HD1 HIS A 18 4.581 -5.540 2.449 1.00 0.00 H new ATOM 0 HD2 HIS A 18 3.975 -9.135 0.445 1.00 0.00 H new ATOM 0 HE1 HIS A 18 6.899 -6.606 2.001 1.00 0.00 H new ATOM 248 N ALA A 19 -0.229 -5.690 -0.275 1.00 0.00 N ATOM 249 CA ALA A 19 -1.635 -5.431 -0.249 1.00 0.00 C ATOM 250 C ALA A 19 -2.213 -5.589 -1.631 1.00 0.00 C ATOM 251 O ALA A 19 -1.821 -4.896 -2.587 1.00 0.00 O ATOM 252 CB ALA A 19 -1.960 -4.075 0.356 1.00 0.00 C ATOM 0 H ALA A 19 0.352 -4.896 -0.543 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.104 -6.167 0.404 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.040 -3.925 0.353 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -1.591 -4.036 1.381 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -1.483 -3.291 -0.232 1.00 0.00 H new ATOM 258 N ARG A 20 -3.149 -6.489 -1.725 1.00 0.00 N ATOM 259 CA ARG A 20 -3.774 -6.855 -2.984 1.00 0.00 C ATOM 260 C ARG A 20 -4.735 -5.769 -3.420 1.00 0.00 C ATOM 261 O ARG A 20 -5.031 -5.602 -4.597 1.00 0.00 O ATOM 262 CB ARG A 20 -4.502 -8.179 -2.807 1.00 0.00 C ATOM 263 CG ARG A 20 -3.609 -9.261 -2.248 1.00 0.00 C ATOM 264 CD ARG A 20 -4.332 -10.568 -2.057 1.00 0.00 C ATOM 265 NE ARG A 20 -3.463 -11.551 -1.396 1.00 0.00 N ATOM 266 CZ ARG A 20 -3.876 -12.618 -0.719 1.00 0.00 C ATOM 267 NH1 ARG A 20 -5.160 -12.951 -0.702 1.00 0.00 N ATOM 268 NH2 ARG A 20 -2.985 -13.372 -0.080 1.00 0.00 N ATOM 0 H ARG A 20 -3.512 -7.003 -0.922 1.00 0.00 H new ATOM 0 HA ARG A 20 -3.014 -6.965 -3.758 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -5.353 -8.035 -2.142 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -4.900 -8.502 -3.769 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -2.764 -9.412 -2.920 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -3.201 -8.933 -1.292 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -5.229 -10.409 -1.459 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -4.657 -10.954 -3.023 1.00 0.00 H new ATOM 0 HE ARG A 20 -2.456 -11.402 -1.462 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -5.840 -12.387 -1.211 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -5.467 -13.771 -0.180 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -1.995 -13.129 -0.112 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -3.292 -14.193 0.442 1.00 0.00 H new ATOM 282 N CYS A 21 -5.167 -5.005 -2.459 1.00 0.00 N ATOM 283 CA CYS A 21 -6.081 -3.911 -2.664 1.00 0.00 C ATOM 284 C CYS A 21 -5.351 -2.627 -3.098 1.00 0.00 C ATOM 285 O CYS A 21 -5.969 -1.575 -3.264 1.00 0.00 O ATOM 286 CB CYS A 21 -6.897 -3.710 -1.391 1.00 0.00 C ATOM 287 SG CYS A 21 -5.913 -3.905 0.134 1.00 0.00 S ATOM 0 H CYS A 21 -4.888 -5.126 -1.485 1.00 0.00 H new ATOM 0 HA CYS A 21 -6.758 -4.154 -3.483 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -7.340 -2.714 -1.405 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -7.720 -4.425 -1.378 1.00 0.00 H new ATOM 292 N CYS A 22 -4.049 -2.721 -3.281 1.00 0.00 N ATOM 293 CA CYS A 22 -3.267 -1.604 -3.752 1.00 0.00 C ATOM 294 C CYS A 22 -3.023 -1.735 -5.237 1.00 0.00 C ATOM 295 O CYS A 22 -2.091 -2.410 -5.664 1.00 0.00 O ATOM 296 CB CYS A 22 -1.946 -1.501 -2.999 1.00 0.00 C ATOM 297 SG CYS A 22 -2.129 -0.990 -1.264 1.00 0.00 S ATOM 0 H CYS A 22 -3.510 -3.569 -3.108 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.828 -0.688 -3.565 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.443 -2.467 -3.032 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.301 -0.788 -3.512 1.00 0.00 H new HETATM 304 N NH2 A 23 -3.877 -1.140 -6.025 1.00 0.00 N TER 305 NH2 A 23