USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 176 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 9 GLN : amide:sc= -0.474 X(o=-0.47,f=-0.1) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0232 USER MOD Single : A 16 GLN : amide:sc= -0.393 X(o=-0.39,f=-0.12) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0153) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -6.170 -8.741 3.539 1.00 0.00 N ATOM 2 CA PRO A 1 -5.264 -8.171 4.578 1.00 0.00 C ATOM 3 C PRO A 1 -3.945 -7.690 3.966 1.00 0.00 C ATOM 4 O PRO A 1 -3.515 -8.196 2.928 1.00 0.00 O ATOM 5 CB PRO A 1 -5.030 -9.261 5.627 1.00 0.00 C ATOM 6 CG PRO A 1 -6.052 -10.294 5.303 1.00 0.00 C ATOM 7 CD PRO A 1 -6.303 -10.183 3.820 1.00 0.00 C ATOM 0 H2 PRO A 1 -5.787 -8.590 2.606 1.00 0.00 H new ATOM 0 H3 PRO A 1 -7.081 -8.283 3.566 1.00 0.00 H new ATOM 0 HA PRO A 1 -5.721 -7.295 5.039 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -4.020 -9.665 5.565 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -5.158 -8.876 6.639 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -5.696 -11.290 5.564 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -6.969 -10.125 5.867 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -5.582 -10.768 3.249 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -7.294 -10.551 3.555 1.00 0.00 H new ATOM 17 N CYS A 2 -3.332 -6.678 4.583 1.00 0.00 N ATOM 18 CA CYS A 2 -2.103 -6.101 4.060 1.00 0.00 C ATOM 19 C CYS A 2 -0.837 -6.799 4.567 1.00 0.00 C ATOM 20 O CYS A 2 -0.571 -6.830 5.768 1.00 0.00 O ATOM 21 CB CYS A 2 -2.003 -4.637 4.459 1.00 0.00 C ATOM 22 SG CYS A 2 -3.588 -3.736 4.482 1.00 0.00 S ATOM 0 H CYS A 2 -3.669 -6.245 5.443 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.157 -6.226 2.979 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.553 -4.576 5.450 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.326 -4.133 3.769 1.00 0.00 H new ATOM 27 N PRO A 3 -0.016 -7.321 3.644 1.00 0.00 N ATOM 28 CA PRO A 3 1.257 -7.968 3.970 1.00 0.00 C ATOM 29 C PRO A 3 2.358 -6.942 4.258 1.00 0.00 C ATOM 30 O PRO A 3 2.302 -5.808 3.784 1.00 0.00 O ATOM 31 CB PRO A 3 1.561 -8.768 2.712 1.00 0.00 C ATOM 32 CG PRO A 3 0.968 -7.952 1.620 1.00 0.00 C ATOM 33 CD PRO A 3 -0.255 -7.287 2.199 1.00 0.00 C ATOM 0 HA PRO A 3 1.206 -8.580 4.870 1.00 0.00 H new ATOM 0 HB2 PRO A 3 2.634 -8.903 2.573 1.00 0.00 H new ATOM 0 HB3 PRO A 3 1.118 -9.763 2.754 1.00 0.00 H new ATOM 0 HG2 PRO A 3 1.680 -7.209 1.260 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.703 -8.578 0.768 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -0.366 -6.266 1.835 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -1.166 -7.821 1.931 1.00 0.00 H new ATOM 41 N PRO A 4 3.352 -7.323 5.080 1.00 0.00 N ATOM 42 CA PRO A 4 4.453 -6.439 5.490 1.00 0.00 C ATOM 43 C PRO A 4 5.202 -5.787 4.329 1.00 0.00 C ATOM 44 O PRO A 4 5.776 -4.710 4.494 1.00 0.00 O ATOM 45 CB PRO A 4 5.398 -7.362 6.277 1.00 0.00 C ATOM 46 CG PRO A 4 4.924 -8.748 6.004 1.00 0.00 C ATOM 47 CD PRO A 4 3.456 -8.633 5.719 1.00 0.00 C ATOM 0 HA PRO A 4 4.066 -5.596 6.063 1.00 0.00 H new ATOM 0 HB2 PRO A 4 6.431 -7.231 5.956 1.00 0.00 H new ATOM 0 HB3 PRO A 4 5.365 -7.139 7.344 1.00 0.00 H new ATOM 0 HG2 PRO A 4 5.454 -9.182 5.156 1.00 0.00 H new ATOM 0 HG3 PRO A 4 5.106 -9.398 6.860 1.00 0.00 H new ATOM 0 HD2 PRO A 4 3.107 -9.431 5.064 1.00 0.00 H new ATOM 0 HD3 PRO A 4 2.861 -8.687 6.631 1.00 0.00 H new ATOM 55 N VAL A 5 5.214 -6.429 3.156 1.00 0.00 N ATOM 56 CA VAL A 5 5.919 -5.861 2.019 1.00 0.00 C ATOM 57 C VAL A 5 5.178 -4.646 1.478 1.00 0.00 C ATOM 58 O VAL A 5 5.779 -3.762 0.868 1.00 0.00 O ATOM 59 CB VAL A 5 6.213 -6.885 0.895 1.00 0.00 C ATOM 60 CG1 VAL A 5 6.830 -8.154 1.461 1.00 0.00 C ATOM 61 CG2 VAL A 5 4.976 -7.200 0.075 1.00 0.00 C ATOM 0 H VAL A 5 4.753 -7.321 2.978 1.00 0.00 H new ATOM 0 HA VAL A 5 6.893 -5.545 2.391 1.00 0.00 H new ATOM 0 HB VAL A 5 6.936 -6.425 0.222 1.00 0.00 H new ATOM 0 HG11 VAL A 5 7.026 -8.856 0.651 1.00 0.00 H new ATOM 0 HG12 VAL A 5 7.765 -7.910 1.965 1.00 0.00 H new ATOM 0 HG13 VAL A 5 6.141 -8.607 2.174 1.00 0.00 H new ATOM 0 HG21 VAL A 5 5.228 -7.922 -0.702 1.00 0.00 H new ATOM 0 HG22 VAL A 5 4.206 -7.619 0.724 1.00 0.00 H new ATOM 0 HG23 VAL A 5 4.603 -6.286 -0.387 1.00 0.00 H new ATOM 71 N CYS A 6 3.877 -4.587 1.737 1.00 0.00 N ATOM 72 CA CYS A 6 3.064 -3.459 1.312 1.00 0.00 C ATOM 73 C CYS A 6 3.255 -2.269 2.243 1.00 0.00 C ATOM 74 O CYS A 6 3.271 -1.118 1.807 1.00 0.00 O ATOM 75 CB CYS A 6 1.597 -3.852 1.296 1.00 0.00 C ATOM 76 SG CYS A 6 1.233 -5.176 0.125 1.00 0.00 S ATOM 0 H CYS A 6 3.363 -5.310 2.241 1.00 0.00 H new ATOM 0 HA CYS A 6 3.380 -3.174 0.308 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.300 -4.168 2.296 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.995 -2.978 1.046 1.00 0.00 H new ATOM 81 N VAL A 7 3.408 -2.559 3.530 1.00 0.00 N ATOM 82 CA VAL A 7 3.604 -1.544 4.537 1.00 0.00 C ATOM 83 C VAL A 7 4.930 -0.844 4.315 1.00 0.00 C ATOM 84 O VAL A 7 5.038 0.375 4.444 1.00 0.00 O ATOM 85 CB VAL A 7 3.521 -2.182 5.943 1.00 0.00 C ATOM 86 CG1 VAL A 7 4.006 -1.242 7.033 1.00 0.00 C ATOM 87 CG2 VAL A 7 2.091 -2.628 6.193 1.00 0.00 C ATOM 0 H VAL A 7 3.398 -3.511 3.897 1.00 0.00 H new ATOM 0 HA VAL A 7 2.817 -0.793 4.462 1.00 0.00 H new ATOM 0 HB VAL A 7 4.186 -3.045 5.975 1.00 0.00 H new ATOM 0 HG11 VAL A 7 3.928 -1.736 8.001 1.00 0.00 H new ATOM 0 HG12 VAL A 7 5.046 -0.973 6.846 1.00 0.00 H new ATOM 0 HG13 VAL A 7 3.393 -0.341 7.035 1.00 0.00 H new ATOM 0 HG21 VAL A 7 2.019 -3.080 7.182 1.00 0.00 H new ATOM 0 HG22 VAL A 7 1.426 -1.766 6.139 1.00 0.00 H new ATOM 0 HG23 VAL A 7 1.800 -3.359 5.438 1.00 0.00 H new ATOM 97 N ALA A 8 5.930 -1.629 3.972 1.00 0.00 N ATOM 98 CA ALA A 8 7.252 -1.107 3.714 1.00 0.00 C ATOM 99 C ALA A 8 7.425 -0.636 2.261 1.00 0.00 C ATOM 100 O ALA A 8 8.267 0.221 1.994 1.00 0.00 O ATOM 101 CB ALA A 8 8.271 -2.170 4.062 1.00 0.00 C ATOM 0 H ALA A 8 5.849 -2.640 3.865 1.00 0.00 H new ATOM 0 HA ALA A 8 7.402 -0.226 4.338 1.00 0.00 H new ATOM 0 HB1 ALA A 8 9.274 -1.789 3.872 1.00 0.00 H new ATOM 0 HB2 ALA A 8 8.177 -2.433 5.115 1.00 0.00 H new ATOM 0 HB3 ALA A 8 8.097 -3.055 3.450 1.00 0.00 H new ATOM 107 N GLN A 9 6.661 -1.195 1.317 1.00 0.00 N ATOM 108 CA GLN A 9 6.798 -0.806 -0.082 1.00 0.00 C ATOM 109 C GLN A 9 5.473 -0.859 -0.821 1.00 0.00 C ATOM 110 O GLN A 9 4.699 -1.800 -0.661 1.00 0.00 O ATOM 111 CB GLN A 9 7.783 -1.725 -0.807 1.00 0.00 C ATOM 112 CG GLN A 9 9.131 -1.842 -0.129 1.00 0.00 C ATOM 113 CD GLN A 9 9.838 -3.143 -0.456 1.00 0.00 C ATOM 114 OE1 GLN A 9 11.002 -3.147 -0.856 1.00 0.00 O ATOM 115 NE2 GLN A 9 9.137 -4.259 -0.285 1.00 0.00 N ATOM 0 H GLN A 9 5.953 -1.907 1.496 1.00 0.00 H new ATOM 0 HA GLN A 9 7.165 0.220 -0.080 1.00 0.00 H new ATOM 0 HB2 GLN A 9 7.343 -2.719 -0.890 1.00 0.00 H new ATOM 0 HB3 GLN A 9 7.929 -1.355 -1.822 1.00 0.00 H new ATOM 0 HG2 GLN A 9 9.760 -1.005 -0.432 1.00 0.00 H new ATOM 0 HG3 GLN A 9 8.998 -1.766 0.950 1.00 0.00 H new ATOM 0 HE21 GLN A 9 8.174 -4.210 0.049 1.00 0.00 H new ATOM 0 HE22 GLN A 9 9.562 -5.164 -0.487 1.00 0.00 H new ATOM 124 N CYS A 10 5.232 0.142 -1.648 1.00 0.00 N ATOM 125 CA CYS A 10 4.015 0.196 -2.437 1.00 0.00 C ATOM 126 C CYS A 10 4.229 -0.519 -3.767 1.00 0.00 C ATOM 127 O CYS A 10 4.286 0.115 -4.820 1.00 0.00 O ATOM 128 CB CYS A 10 3.612 1.651 -2.680 1.00 0.00 C ATOM 129 SG CYS A 10 1.896 1.873 -3.232 1.00 0.00 S ATOM 0 H CYS A 10 5.864 0.930 -1.791 1.00 0.00 H new ATOM 0 HA CYS A 10 3.214 -0.303 -1.891 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.760 2.215 -1.759 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.279 2.080 -3.427 1.00 0.00 H new ATOM 134 N VAL A 11 4.350 -1.845 -3.714 1.00 0.00 N ATOM 135 CA VAL A 11 4.560 -2.631 -4.917 1.00 0.00 C ATOM 136 C VAL A 11 3.257 -2.778 -5.694 1.00 0.00 C ATOM 137 O VAL A 11 2.180 -2.463 -5.186 1.00 0.00 O ATOM 138 CB VAL A 11 5.167 -4.025 -4.622 1.00 0.00 C ATOM 139 CG1 VAL A 11 6.677 -3.942 -4.614 1.00 0.00 C ATOM 140 CG2 VAL A 11 4.667 -4.602 -3.307 1.00 0.00 C ATOM 0 H VAL A 11 4.306 -2.390 -2.853 1.00 0.00 H new ATOM 0 HA VAL A 11 5.284 -2.088 -5.524 1.00 0.00 H new ATOM 0 HB VAL A 11 4.842 -4.697 -5.416 1.00 0.00 H new ATOM 0 HG11 VAL A 11 7.094 -4.927 -4.406 1.00 0.00 H new ATOM 0 HG12 VAL A 11 7.028 -3.598 -5.587 1.00 0.00 H new ATOM 0 HG13 VAL A 11 6.999 -3.241 -3.844 1.00 0.00 H new ATOM 0 HG21 VAL A 11 5.120 -5.580 -3.143 1.00 0.00 H new ATOM 0 HG22 VAL A 11 4.940 -3.934 -2.490 1.00 0.00 H new ATOM 0 HG23 VAL A 11 3.583 -4.706 -3.344 1.00 0.00 H new ATOM 150 N PRO A 12 3.341 -3.222 -6.955 1.00 0.00 N ATOM 151 CA PRO A 12 2.170 -3.367 -7.826 1.00 0.00 C ATOM 152 C PRO A 12 1.215 -4.475 -7.400 1.00 0.00 C ATOM 153 O PRO A 12 0.044 -4.465 -7.777 1.00 0.00 O ATOM 154 CB PRO A 12 2.769 -3.681 -9.205 1.00 0.00 C ATOM 155 CG PRO A 12 4.232 -3.396 -9.090 1.00 0.00 C ATOM 156 CD PRO A 12 4.588 -3.578 -7.643 1.00 0.00 C ATOM 0 HA PRO A 12 1.561 -2.464 -7.800 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.594 -4.721 -9.479 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.311 -3.066 -9.979 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.810 -4.072 -9.720 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.457 -2.382 -9.421 1.00 0.00 H new ATOM 0 HD2 PRO A 12 4.891 -4.602 -7.427 1.00 0.00 H new ATOM 0 HD3 PRO A 12 5.413 -2.931 -7.345 1.00 0.00 H new ATOM 164 N THR A 13 1.706 -5.425 -6.624 1.00 0.00 N ATOM 165 CA THR A 13 0.868 -6.522 -6.171 1.00 0.00 C ATOM 166 C THR A 13 0.043 -6.116 -4.966 1.00 0.00 C ATOM 167 O THR A 13 -0.956 -6.755 -4.636 1.00 0.00 O ATOM 168 CB THR A 13 1.728 -7.737 -5.824 1.00 0.00 C ATOM 169 OG1 THR A 13 2.872 -7.348 -5.085 1.00 0.00 O ATOM 170 CG2 THR A 13 2.202 -8.500 -7.039 1.00 0.00 C ATOM 0 H THR A 13 2.671 -5.460 -6.297 1.00 0.00 H new ATOM 0 HA THR A 13 0.188 -6.782 -6.982 1.00 0.00 H new ATOM 0 HB THR A 13 1.083 -8.389 -5.236 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.408 -8.140 -4.871 1.00 0.00 H new ATOM 0 HG21 THR A 13 2.807 -9.350 -6.722 1.00 0.00 H new ATOM 0 HG22 THR A 13 1.341 -8.858 -7.603 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.801 -7.844 -7.670 1.00 0.00 H new ATOM 178 N CYS A 14 0.491 -5.078 -4.286 1.00 0.00 N ATOM 179 CA CYS A 14 -0.175 -4.619 -3.090 1.00 0.00 C ATOM 180 C CYS A 14 -1.526 -3.964 -3.342 1.00 0.00 C ATOM 181 O CYS A 14 -1.703 -3.225 -4.310 1.00 0.00 O ATOM 182 CB CYS A 14 0.729 -3.636 -2.390 1.00 0.00 C ATOM 183 SG CYS A 14 2.101 -4.452 -1.540 1.00 0.00 S ATOM 0 H CYS A 14 1.316 -4.538 -4.545 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.375 -5.500 -2.480 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.125 -2.928 -3.118 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.148 -3.061 -1.669 1.00 0.00 H new ATOM 188 N PRO A 15 -2.480 -4.177 -2.413 1.00 0.00 N ATOM 189 CA PRO A 15 -3.798 -3.555 -2.474 1.00 0.00 C ATOM 190 C PRO A 15 -3.649 -2.059 -2.264 1.00 0.00 C ATOM 191 O PRO A 15 -2.912 -1.609 -1.387 1.00 0.00 O ATOM 192 CB PRO A 15 -4.546 -4.219 -1.318 1.00 0.00 C ATOM 193 CG PRO A 15 -3.485 -4.528 -0.353 1.00 0.00 C ATOM 194 CD PRO A 15 -2.330 -4.980 -1.182 1.00 0.00 C ATOM 0 HA PRO A 15 -4.318 -3.681 -3.424 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -5.295 -3.553 -0.890 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -5.068 -5.119 -1.642 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -3.225 -3.652 0.242 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -3.799 -5.305 0.344 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -1.377 -4.789 -0.688 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -2.374 -6.049 -1.388 1.00 0.00 H new ATOM 202 N GLN A 16 -4.310 -1.304 -3.112 1.00 0.00 N ATOM 203 CA GLN A 16 -4.226 0.149 -3.089 1.00 0.00 C ATOM 204 C GLN A 16 -4.580 0.721 -1.731 1.00 0.00 C ATOM 205 O GLN A 16 -4.017 1.734 -1.314 1.00 0.00 O ATOM 206 CB GLN A 16 -5.132 0.754 -4.172 1.00 0.00 C ATOM 207 CG GLN A 16 -4.968 2.252 -4.332 1.00 0.00 C ATOM 208 CD GLN A 16 -4.748 2.664 -5.775 1.00 0.00 C ATOM 209 OE1 GLN A 16 -5.342 3.632 -6.252 1.00 0.00 O ATOM 210 NE2 GLN A 16 -3.891 1.931 -6.480 1.00 0.00 N ATOM 0 H GLN A 16 -4.922 -1.674 -3.839 1.00 0.00 H new ATOM 0 HA GLN A 16 -3.190 0.416 -3.295 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -4.919 0.270 -5.125 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -6.172 0.535 -3.929 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -5.855 2.754 -3.946 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -4.124 2.588 -3.729 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -3.421 1.137 -6.045 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -3.704 2.163 -7.456 1.00 0.00 H new ATOM 219 N TYR A 17 -5.526 0.103 -1.058 1.00 0.00 N ATOM 220 CA TYR A 17 -5.955 0.600 0.234 1.00 0.00 C ATOM 221 C TYR A 17 -4.918 0.368 1.314 1.00 0.00 C ATOM 222 O TYR A 17 -4.983 0.989 2.375 1.00 0.00 O ATOM 223 CB TYR A 17 -7.306 0.015 0.642 1.00 0.00 C ATOM 224 CG TYR A 17 -7.434 -1.485 0.480 1.00 0.00 C ATOM 225 CD1 TYR A 17 -6.995 -2.358 1.474 1.00 0.00 C ATOM 226 CD2 TYR A 17 -8.051 -2.024 -0.640 1.00 0.00 C ATOM 227 CE1 TYR A 17 -7.161 -3.727 1.353 1.00 0.00 C ATOM 228 CE2 TYR A 17 -8.232 -3.388 -0.769 1.00 0.00 C ATOM 229 CZ TYR A 17 -7.786 -4.237 0.229 1.00 0.00 C ATOM 230 OH TYR A 17 -7.965 -5.596 0.102 1.00 0.00 O ATOM 0 H TYR A 17 -6.009 -0.736 -1.378 1.00 0.00 H new ATOM 0 HA TYR A 17 -6.073 1.678 0.126 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -7.494 0.269 1.685 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -8.086 0.496 0.051 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -6.516 -1.959 2.356 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -8.396 -1.366 -1.424 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -6.806 -4.390 2.128 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -8.719 -3.790 -1.645 1.00 0.00 H new ATOM 0 HH TYR A 17 -8.421 -5.788 -0.744 1.00 0.00 H new ATOM 240 N CYS A 18 -3.956 -0.501 1.062 1.00 0.00 N ATOM 241 CA CYS A 18 -2.930 -0.748 2.059 1.00 0.00 C ATOM 242 C CYS A 18 -1.687 0.100 1.807 1.00 0.00 C ATOM 243 O CYS A 18 -0.853 0.263 2.698 1.00 0.00 O ATOM 244 CB CYS A 18 -2.564 -2.216 2.077 1.00 0.00 C ATOM 245 SG CYS A 18 -3.943 -3.315 2.535 1.00 0.00 S ATOM 0 H CYS A 18 -3.863 -1.036 0.198 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.335 -0.465 3.031 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.197 -2.501 1.091 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.743 -2.367 2.778 1.00 0.00 H new ATOM 250 N CYS A 19 -1.558 0.634 0.595 1.00 0.00 N ATOM 251 CA CYS A 19 -0.395 1.455 0.259 1.00 0.00 C ATOM 252 C CYS A 19 -0.378 2.721 1.108 1.00 0.00 C ATOM 253 O CYS A 19 -1.354 3.470 1.120 1.00 0.00 O ATOM 254 CB CYS A 19 -0.362 1.829 -1.227 1.00 0.00 C ATOM 255 SG CYS A 19 1.044 2.885 -1.695 1.00 0.00 S ATOM 0 H CYS A 19 -2.232 0.517 -0.161 1.00 0.00 H new ATOM 0 HA CYS A 19 0.492 0.858 0.472 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.330 0.915 -1.820 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.289 2.342 -1.482 1.00 0.00 H new ATOM 260 N PRO A 20 0.723 2.992 1.834 1.00 0.00 N ATOM 261 CA PRO A 20 0.814 4.182 2.670 1.00 0.00 C ATOM 262 C PRO A 20 1.138 5.432 1.866 1.00 0.00 C ATOM 263 O PRO A 20 2.297 5.722 1.577 1.00 0.00 O ATOM 264 CB PRO A 20 1.948 3.849 3.622 1.00 0.00 C ATOM 265 CG PRO A 20 2.852 2.978 2.818 1.00 0.00 C ATOM 266 CD PRO A 20 1.954 2.178 1.904 1.00 0.00 C ATOM 0 HA PRO A 20 -0.129 4.407 3.169 1.00 0.00 H new ATOM 0 HB2 PRO A 20 2.460 4.749 3.963 1.00 0.00 H new ATOM 0 HB3 PRO A 20 1.584 3.334 4.511 1.00 0.00 H new ATOM 0 HG2 PRO A 20 3.561 3.575 2.244 1.00 0.00 H new ATOM 0 HG3 PRO A 20 3.437 2.322 3.463 1.00 0.00 H new ATOM 0 HD2 PRO A 20 2.402 2.041 0.920 1.00 0.00 H new ATOM 0 HD3 PRO A 20 1.756 1.184 2.305 1.00 0.00 H new ATOM 274 N ALA A 21 0.096 6.169 1.520 1.00 0.00 N ATOM 275 CA ALA A 21 0.254 7.397 0.757 1.00 0.00 C ATOM 276 C ALA A 21 0.732 8.529 1.650 1.00 0.00 C ATOM 277 O ALA A 21 0.004 9.008 2.519 1.00 0.00 O ATOM 278 CB ALA A 21 -1.038 7.782 0.069 1.00 0.00 C ATOM 0 H ALA A 21 -0.869 5.939 1.755 1.00 0.00 H new ATOM 0 HA ALA A 21 1.008 7.216 -0.009 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.890 8.704 -0.494 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.339 6.986 -0.612 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.817 7.934 0.816 1.00 0.00 H new ATOM 284 N LYS A 22 1.963 8.944 1.418 1.00 0.00 N ATOM 285 CA LYS A 22 2.572 10.032 2.197 1.00 0.00 C ATOM 286 C LYS A 22 2.307 11.397 1.550 1.00 0.00 C ATOM 287 O LYS A 22 3.140 11.895 0.795 1.00 0.00 O ATOM 288 CB LYS A 22 4.094 9.823 2.394 1.00 0.00 C ATOM 289 CG LYS A 22 4.453 9.294 3.774 1.00 0.00 C ATOM 290 CD LYS A 22 4.834 10.421 4.721 1.00 0.00 C ATOM 291 CE LYS A 22 3.738 10.691 5.740 1.00 0.00 C ATOM 292 NZ LYS A 22 4.139 11.729 6.730 1.00 0.00 N ATOM 0 H LYS A 22 2.570 8.551 0.698 1.00 0.00 H new ATOM 0 HA LYS A 22 2.101 10.014 3.180 1.00 0.00 H new ATOM 0 HB2 LYS A 22 4.459 9.127 1.639 1.00 0.00 H new ATOM 0 HB3 LYS A 22 4.608 10.770 2.230 1.00 0.00 H new ATOM 0 HG2 LYS A 22 3.607 8.742 4.185 1.00 0.00 H new ATOM 0 HG3 LYS A 22 5.282 8.591 3.691 1.00 0.00 H new ATOM 0 HD2 LYS A 22 5.758 10.165 5.239 1.00 0.00 H new ATOM 0 HD3 LYS A 22 5.030 11.327 4.148 1.00 0.00 H new ATOM 0 HE2 LYS A 22 2.834 11.013 5.223 1.00 0.00 H new ATOM 0 HE3 LYS A 22 3.494 9.766 6.263 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 3.363 11.882 7.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 4.987 11.411 7.242 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 4.347 12.619 6.234 1.00 0.00 H new ATOM 306 N ARG A 23 1.147 12.006 1.848 1.00 0.00 N ATOM 307 CA ARG A 23 0.815 13.308 1.279 1.00 0.00 C ATOM 308 C ARG A 23 -0.517 13.823 1.820 1.00 0.00 C ATOM 309 O ARG A 23 -1.326 13.055 2.337 1.00 0.00 O ATOM 310 CB ARG A 23 0.748 13.219 -0.247 1.00 0.00 C ATOM 311 CG ARG A 23 0.750 14.574 -0.934 1.00 0.00 C ATOM 312 CD ARG A 23 1.529 14.534 -2.241 1.00 0.00 C ATOM 313 NE ARG A 23 1.532 15.827 -2.925 1.00 0.00 N ATOM 314 CZ ARG A 23 2.046 16.944 -2.411 1.00 0.00 C ATOM 315 NH1 ARG A 23 2.636 16.930 -1.222 1.00 0.00 N ATOM 316 NH2 ARG A 23 1.984 18.077 -3.096 1.00 0.00 N ATOM 0 H ARG A 23 0.438 11.619 2.471 1.00 0.00 H new ATOM 0 HA ARG A 23 1.600 14.007 1.568 1.00 0.00 H new ATOM 0 HB2 ARG A 23 1.597 12.637 -0.607 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -0.154 12.677 -0.532 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -0.276 14.886 -1.130 1.00 0.00 H new ATOM 0 HG3 ARG A 23 1.188 15.319 -0.270 1.00 0.00 H new ATOM 0 HD2 ARG A 23 2.556 14.229 -2.040 1.00 0.00 H new ATOM 0 HD3 ARG A 23 1.095 13.779 -2.897 1.00 0.00 H new ATOM 0 HE ARG A 23 1.114 15.877 -3.854 1.00 0.00 H new ATOM 0 HH11 ARG A 23 2.699 16.060 -0.694 1.00 0.00 H new ATOM 0 HH12 ARG A 23 3.027 17.790 -0.836 1.00 0.00 H new ATOM 0 HH21 ARG A 23 1.543 18.093 -4.016 1.00 0.00 H new ATOM 0 HH22 ARG A 23 2.377 18.932 -2.703 1.00 0.00 H new ATOM 330 N LYS A 24 -0.739 15.129 1.686 1.00 0.00 N ATOM 331 CA LYS A 24 -1.980 15.747 2.152 1.00 0.00 C ATOM 332 C LYS A 24 -2.054 17.208 1.717 1.00 0.00 C ATOM 333 O LYS A 24 -0.995 17.779 1.378 1.00 0.00 O ATOM 334 CB LYS A 24 -2.116 15.648 3.681 1.00 0.00 C ATOM 335 CG LYS A 24 -0.805 15.444 4.436 1.00 0.00 C ATOM 336 CD LYS A 24 0.246 16.470 4.040 1.00 0.00 C ATOM 337 CE LYS A 24 0.343 17.592 5.062 1.00 0.00 C ATOM 338 NZ LYS A 24 -0.656 18.668 4.807 1.00 0.00 N ATOM 339 OXT LYS A 24 -3.170 17.770 1.715 1.00 0.00 O ATOM 0 H LYS A 24 -0.078 15.779 1.260 1.00 0.00 H new ATOM 0 HA LYS A 24 -2.807 15.200 1.698 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.591 16.558 4.048 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.786 14.822 3.918 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.990 15.510 5.508 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -0.425 14.441 4.239 1.00 0.00 H new ATOM 0 HD2 LYS A 24 1.215 15.981 3.942 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -0.000 16.886 3.063 1.00 0.00 H new ATOM 0 HE2 LYS A 24 0.191 17.186 6.062 1.00 0.00 H new ATOM 0 HE3 LYS A 24 1.347 18.017 5.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -0.511 19.444 5.484 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -0.539 19.028 3.838 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -1.616 18.284 4.920 1.00 0.00 H new TER 353 LYS A 24