USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 156 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 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= 0 K(o=0,f=-0.52) USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.566 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot -100:sc= -1.7! USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 12.676 9.216 -11.968 1.00 0.00 N ATOM 2 CA GLU A 1 12.814 8.250 -10.840 1.00 0.00 C ATOM 3 C GLU A 1 11.770 8.547 -9.760 1.00 0.00 C ATOM 4 O GLU A 1 11.033 7.677 -9.339 1.00 0.00 O ATOM 5 CB GLU A 1 14.226 8.476 -10.298 1.00 0.00 C ATOM 6 CG GLU A 1 15.190 7.488 -10.957 1.00 0.00 C ATOM 7 CD GLU A 1 16.137 6.914 -9.901 1.00 0.00 C ATOM 8 OE1 GLU A 1 17.095 7.589 -9.564 1.00 0.00 O ATOM 9 OE2 GLU A 1 15.887 5.809 -9.447 1.00 0.00 O ATOM 0 H1 GLU A 1 13.389 9.005 -12.695 1.00 0.00 H new ATOM 0 H2 GLU A 1 11.725 9.133 -12.381 1.00 0.00 H new ATOM 0 H3 GLU A 1 12.817 10.184 -11.615 1.00 0.00 H new ATOM 0 HA GLU A 1 12.659 7.219 -11.156 1.00 0.00 H new ATOM 0 HB2 GLU A 1 14.544 9.499 -10.498 1.00 0.00 H new ATOM 0 HB3 GLU A 1 14.237 8.344 -9.216 1.00 0.00 H new ATOM 0 HG2 GLU A 1 14.632 6.683 -11.435 1.00 0.00 H new ATOM 0 HG3 GLU A 1 15.761 7.988 -11.739 1.00 0.00 H new ATOM 18 N ASN A 2 11.701 9.770 -9.308 1.00 0.00 N ATOM 19 CA ASN A 2 10.704 10.120 -8.256 1.00 0.00 C ATOM 20 C ASN A 2 11.025 9.379 -6.956 1.00 0.00 C ATOM 21 O ASN A 2 11.321 8.200 -6.959 1.00 0.00 O ATOM 22 CB ASN A 2 9.358 9.664 -8.817 1.00 0.00 C ATOM 23 CG ASN A 2 8.260 10.627 -8.361 1.00 0.00 C ATOM 24 OD1 ASN A 2 8.138 10.914 -7.187 1.00 0.00 O ATOM 25 ND2 ASN A 2 7.451 11.142 -9.246 1.00 0.00 N ATOM 0 H ASN A 2 12.291 10.541 -9.621 1.00 0.00 H new ATOM 0 HA ASN A 2 10.707 11.185 -8.022 1.00 0.00 H new ATOM 0 HB2 ASN A 2 9.398 9.632 -9.906 1.00 0.00 H new ATOM 0 HB3 ASN A 2 9.134 8.653 -8.476 1.00 0.00 H new ATOM 0 HD21 ASN A 2 6.716 11.786 -8.952 1.00 0.00 H new ATOM 0 HD22 ASN A 2 7.553 10.901 -10.232 1.00 0.00 H new ATOM 32 N PHE A 3 10.970 10.059 -5.843 1.00 0.00 N ATOM 33 CA PHE A 3 11.273 9.393 -4.544 1.00 0.00 C ATOM 34 C PHE A 3 10.529 8.059 -4.448 1.00 0.00 C ATOM 35 O PHE A 3 9.317 8.006 -4.516 1.00 0.00 O ATOM 36 CB PHE A 3 10.774 10.364 -3.474 1.00 0.00 C ATOM 37 CG PHE A 3 11.929 11.197 -2.972 1.00 0.00 C ATOM 38 CD1 PHE A 3 12.421 12.252 -3.749 1.00 0.00 C ATOM 39 CD2 PHE A 3 12.507 10.916 -1.728 1.00 0.00 C ATOM 40 CE1 PHE A 3 13.492 13.025 -3.284 1.00 0.00 C ATOM 41 CE2 PHE A 3 13.577 11.689 -1.262 1.00 0.00 C ATOM 42 CZ PHE A 3 14.069 12.744 -2.040 1.00 0.00 C ATOM 0 H PHE A 3 10.728 11.048 -5.777 1.00 0.00 H new ATOM 0 HA PHE A 3 12.335 9.173 -4.431 1.00 0.00 H new ATOM 0 HB2 PHE A 3 9.999 11.009 -3.887 1.00 0.00 H new ATOM 0 HB3 PHE A 3 10.324 9.812 -2.649 1.00 0.00 H new ATOM 0 HD1 PHE A 3 11.974 12.470 -4.708 1.00 0.00 H new ATOM 0 HD2 PHE A 3 12.127 10.103 -1.128 1.00 0.00 H new ATOM 0 HE1 PHE A 3 13.873 13.838 -3.885 1.00 0.00 H new ATOM 0 HE2 PHE A 3 14.023 11.472 -0.303 1.00 0.00 H new ATOM 0 HZ PHE A 3 14.894 13.341 -1.680 1.00 0.00 H new ATOM 52 N ALA A 4 11.245 6.979 -4.290 1.00 0.00 N ATOM 53 CA ALA A 4 10.580 5.648 -4.189 1.00 0.00 C ATOM 54 C ALA A 4 9.506 5.671 -3.098 1.00 0.00 C ATOM 55 O ALA A 4 8.621 4.840 -3.066 1.00 0.00 O ATOM 56 CB ALA A 4 11.698 4.675 -3.818 1.00 0.00 C ATOM 0 H ALA A 4 12.263 6.961 -4.226 1.00 0.00 H new ATOM 0 HA ALA A 4 10.082 5.365 -5.117 1.00 0.00 H new ATOM 0 HB1 ALA A 4 11.289 3.669 -3.724 1.00 0.00 H new ATOM 0 HB2 ALA A 4 12.462 4.685 -4.595 1.00 0.00 H new ATOM 0 HB3 ALA A 4 12.142 4.976 -2.869 1.00 0.00 H new ATOM 62 N GLY A 5 9.579 6.616 -2.200 1.00 0.00 N ATOM 63 CA GLY A 5 8.567 6.690 -1.109 1.00 0.00 C ATOM 64 C GLY A 5 7.166 6.800 -1.714 1.00 0.00 C ATOM 65 O GLY A 5 6.207 6.270 -1.186 1.00 0.00 O ATOM 0 H GLY A 5 10.297 7.340 -2.175 1.00 0.00 H new ATOM 0 HA2 GLY A 5 8.633 5.804 -0.478 1.00 0.00 H new ATOM 0 HA3 GLY A 5 8.767 7.551 -0.471 1.00 0.00 H new ATOM 69 N GLY A 6 7.037 7.485 -2.817 1.00 0.00 N ATOM 70 CA GLY A 6 5.696 7.630 -3.452 1.00 0.00 C ATOM 71 C GLY A 6 5.029 6.257 -3.561 1.00 0.00 C ATOM 72 O GLY A 6 5.677 5.233 -3.494 1.00 0.00 O ATOM 0 H GLY A 6 7.802 7.950 -3.306 1.00 0.00 H new ATOM 0 HA2 GLY A 6 5.073 8.302 -2.861 1.00 0.00 H new ATOM 0 HA3 GLY A 6 5.797 8.076 -4.441 1.00 0.00 H new ATOM 76 N CYS A 7 3.735 6.231 -3.730 1.00 0.00 N ATOM 77 CA CYS A 7 3.022 4.926 -3.845 1.00 0.00 C ATOM 78 C CYS A 7 2.053 4.961 -5.030 1.00 0.00 C ATOM 79 O CYS A 7 1.905 5.970 -5.692 1.00 0.00 O ATOM 80 CB CYS A 7 2.256 4.777 -2.530 1.00 0.00 C ATOM 81 SG CYS A 7 3.421 4.522 -1.167 1.00 0.00 S ATOM 0 H CYS A 7 3.140 7.057 -3.793 1.00 0.00 H new ATOM 0 HA CYS A 7 3.704 4.093 -4.015 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.655 5.668 -2.345 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.566 3.935 -2.594 1.00 0.00 H new ATOM 86 N ALA A 8 1.389 3.870 -5.305 1.00 0.00 N ATOM 87 CA ALA A 8 0.433 3.852 -6.451 1.00 0.00 C ATOM 88 C ALA A 8 -0.923 4.420 -6.017 1.00 0.00 C ATOM 89 O ALA A 8 -1.061 4.962 -4.939 1.00 0.00 O ATOM 90 CB ALA A 8 0.303 2.381 -6.843 1.00 0.00 C ATOM 0 H ALA A 8 1.466 2.994 -4.788 1.00 0.00 H new ATOM 0 HA ALA A 8 0.779 4.462 -7.286 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.386 2.288 -7.682 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.280 1.994 -7.131 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.078 1.811 -5.996 1.00 0.00 H new ATOM 96 N THR A 9 -1.920 4.303 -6.853 1.00 0.00 N ATOM 97 CA THR A 9 -3.271 4.841 -6.502 1.00 0.00 C ATOM 98 C THR A 9 -3.603 4.575 -5.026 1.00 0.00 C ATOM 99 O THR A 9 -3.205 5.318 -4.151 1.00 0.00 O ATOM 100 CB THR A 9 -4.254 4.107 -7.425 1.00 0.00 C ATOM 101 OG1 THR A 9 -5.554 4.152 -6.855 1.00 0.00 O ATOM 102 CG2 THR A 9 -3.824 2.646 -7.599 1.00 0.00 C ATOM 0 H THR A 9 -1.859 3.857 -7.768 1.00 0.00 H new ATOM 0 HA THR A 9 -3.321 5.922 -6.636 1.00 0.00 H new ATOM 0 HB THR A 9 -4.260 4.593 -8.400 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.185 3.686 -7.442 1.00 0.00 H new ATOM 0 HG21 THR A 9 -4.528 2.135 -8.255 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.827 2.610 -8.038 1.00 0.00 H new ATOM 0 HG23 THR A 9 -3.810 2.153 -6.627 1.00 0.00 H new ATOM 110 N GLY A 10 -4.334 3.530 -4.740 1.00 0.00 N ATOM 111 CA GLY A 10 -4.687 3.237 -3.322 1.00 0.00 C ATOM 112 C GLY A 10 -3.636 2.307 -2.715 1.00 0.00 C ATOM 113 O GLY A 10 -3.949 1.246 -2.216 1.00 0.00 O ATOM 0 H GLY A 10 -4.700 2.869 -5.425 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.741 4.164 -2.751 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -5.672 2.773 -3.270 1.00 0.00 H new ATOM 117 N PHE A 11 -2.392 2.699 -2.757 1.00 0.00 N ATOM 118 CA PHE A 11 -1.309 1.870 -2.205 1.00 0.00 C ATOM 119 C PHE A 11 -0.945 2.375 -0.803 1.00 0.00 C ATOM 120 O PHE A 11 -0.574 3.518 -0.627 1.00 0.00 O ATOM 121 CB PHE A 11 -0.173 2.145 -3.175 1.00 0.00 C ATOM 122 CG PHE A 11 0.013 1.004 -4.161 1.00 0.00 C ATOM 123 CD1 PHE A 11 -1.040 0.615 -5.001 1.00 0.00 C ATOM 124 CD2 PHE A 11 1.254 0.364 -4.265 1.00 0.00 C ATOM 125 CE1 PHE A 11 -0.846 -0.408 -5.940 1.00 0.00 C ATOM 126 CE2 PHE A 11 1.443 -0.663 -5.198 1.00 0.00 C ATOM 127 CZ PHE A 11 0.393 -1.046 -6.037 1.00 0.00 C ATOM 0 H PHE A 11 -2.084 3.583 -3.163 1.00 0.00 H new ATOM 0 HA PHE A 11 -1.554 0.813 -2.107 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.375 3.067 -3.720 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.751 2.299 -2.618 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -2.000 1.103 -4.925 1.00 0.00 H new ATOM 0 HD2 PHE A 11 2.069 0.664 -3.623 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.656 -0.703 -6.590 1.00 0.00 H new ATOM 0 HE2 PHE A 11 2.400 -1.159 -5.269 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.539 -1.835 -6.760 1.00 0.00 H new ATOM 137 N MET A 12 -1.052 1.544 0.194 1.00 0.00 N ATOM 138 CA MET A 12 -0.715 1.991 1.575 1.00 0.00 C ATOM 139 C MET A 12 0.697 1.532 1.946 1.00 0.00 C ATOM 140 O MET A 12 1.068 0.396 1.732 1.00 0.00 O ATOM 141 CB MET A 12 -1.752 1.317 2.473 1.00 0.00 C ATOM 142 CG MET A 12 -2.355 2.352 3.422 1.00 0.00 C ATOM 143 SD MET A 12 -2.921 1.528 4.932 1.00 0.00 S ATOM 144 CE MET A 12 -2.176 2.681 6.111 1.00 0.00 C ATOM 0 H MET A 12 -1.358 0.574 0.114 1.00 0.00 H new ATOM 0 HA MET A 12 -0.734 3.076 1.676 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.536 0.865 1.865 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.287 0.513 3.043 1.00 0.00 H new ATOM 0 HG2 MET A 12 -1.614 3.113 3.666 1.00 0.00 H new ATOM 0 HG3 MET A 12 -3.188 2.862 2.939 1.00 0.00 H new ATOM 0 HE1 MET A 12 -2.403 2.359 7.127 1.00 0.00 H new ATOM 0 HE2 MET A 12 -1.095 2.699 5.969 1.00 0.00 H new ATOM 0 HE3 MET A 12 -2.580 3.680 5.948 1.00 0.00 H new ATOM 154 N ARG A 13 1.488 2.412 2.497 1.00 0.00 N ATOM 155 CA ARG A 13 2.877 2.029 2.876 1.00 0.00 C ATOM 156 C ARG A 13 2.856 0.856 3.860 1.00 0.00 C ATOM 157 O ARG A 13 2.204 0.903 4.884 1.00 0.00 O ATOM 158 CB ARG A 13 3.465 3.276 3.536 1.00 0.00 C ATOM 159 CG ARG A 13 4.031 4.204 2.459 1.00 0.00 C ATOM 160 CD ARG A 13 5.560 4.160 2.500 1.00 0.00 C ATOM 161 NE ARG A 13 5.991 5.559 2.224 1.00 0.00 N ATOM 162 CZ ARG A 13 7.262 5.862 2.223 1.00 0.00 C ATOM 163 NH1 ARG A 13 8.082 5.234 3.019 1.00 0.00 N ATOM 164 NH2 ARG A 13 7.709 6.795 1.428 1.00 0.00 N ATOM 0 H ARG A 13 1.233 3.378 2.701 1.00 0.00 H new ATOM 0 HA ARG A 13 3.465 1.707 2.017 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.696 3.794 4.110 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.250 2.994 4.237 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.674 3.898 1.476 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.681 5.223 2.622 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.920 3.820 3.471 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.956 3.470 1.754 1.00 0.00 H new ATOM 0 HE ARG A 13 5.294 6.280 2.036 1.00 0.00 H new ATOM 0 HH11 ARG A 13 7.731 4.507 3.642 1.00 0.00 H new ATOM 0 HH12 ARG A 13 9.074 5.470 3.019 1.00 0.00 H new ATOM 0 HH21 ARG A 13 7.066 7.288 0.808 1.00 0.00 H new ATOM 0 HH22 ARG A 13 8.701 7.032 1.427 1.00 0.00 H new ATOM 178 N THR A 14 3.566 -0.194 3.555 1.00 0.00 N ATOM 179 CA THR A 14 3.590 -1.370 4.472 1.00 0.00 C ATOM 180 C THR A 14 4.730 -1.225 5.483 1.00 0.00 C ATOM 181 O THR A 14 5.744 -0.618 5.202 1.00 0.00 O ATOM 182 CB THR A 14 3.830 -2.576 3.562 1.00 0.00 C ATOM 183 OG1 THR A 14 4.688 -2.198 2.494 1.00 0.00 O ATOM 184 CG2 THR A 14 2.496 -3.066 2.998 1.00 0.00 C ATOM 0 H THR A 14 4.131 -0.290 2.711 1.00 0.00 H new ATOM 0 HA THR A 14 2.667 -1.469 5.044 1.00 0.00 H new ATOM 0 HB THR A 14 4.295 -3.378 4.136 1.00 0.00 H new ATOM 0 HG1 THR A 14 4.154 -2.029 1.690 1.00 0.00 H new ATOM 0 HG21 THR A 14 2.669 -3.925 2.350 1.00 0.00 H new ATOM 0 HG22 THR A 14 1.839 -3.356 3.818 1.00 0.00 H new ATOM 0 HG23 THR A 14 2.028 -2.266 2.424 1.00 0.00 H new ATOM 192 N ALA A 15 4.567 -1.776 6.655 1.00 0.00 N ATOM 193 CA ALA A 15 5.636 -1.671 7.691 1.00 0.00 C ATOM 194 C ALA A 15 7.013 -1.925 7.072 1.00 0.00 C ATOM 195 O ALA A 15 8.010 -1.390 7.513 1.00 0.00 O ATOM 196 CB ALA A 15 5.302 -2.758 8.714 1.00 0.00 C ATOM 0 H ALA A 15 3.737 -2.296 6.941 1.00 0.00 H new ATOM 0 HA ALA A 15 5.673 -0.679 8.141 1.00 0.00 H new ATOM 0 HB1 ALA A 15 6.044 -2.747 9.512 1.00 0.00 H new ATOM 0 HB2 ALA A 15 4.314 -2.571 9.135 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.309 -3.732 8.225 1.00 0.00 H new ATOM 202 N ASP A 16 7.076 -2.736 6.054 1.00 0.00 N ATOM 203 CA ASP A 16 8.391 -3.022 5.410 1.00 0.00 C ATOM 204 C ASP A 16 8.892 -1.782 4.667 1.00 0.00 C ATOM 205 O ASP A 16 10.017 -1.731 4.209 1.00 0.00 O ATOM 206 CB ASP A 16 8.113 -4.161 4.429 1.00 0.00 C ATOM 207 CG ASP A 16 9.437 -4.791 3.992 1.00 0.00 C ATOM 208 OD1 ASP A 16 10.464 -4.381 4.506 1.00 0.00 O ATOM 209 OD2 ASP A 16 9.401 -5.674 3.150 1.00 0.00 O ATOM 0 H ASP A 16 6.276 -3.214 5.639 1.00 0.00 H new ATOM 0 HA ASP A 16 9.159 -3.290 6.136 1.00 0.00 H new ATOM 0 HB2 ASP A 16 7.478 -4.912 4.898 1.00 0.00 H new ATOM 0 HB3 ASP A 16 7.573 -3.784 3.560 1.00 0.00 H new ATOM 214 N GLY A 17 8.063 -0.783 4.539 1.00 0.00 N ATOM 215 CA GLY A 17 8.487 0.453 3.824 1.00 0.00 C ATOM 216 C GLY A 17 8.166 0.303 2.337 1.00 0.00 C ATOM 217 O GLY A 17 8.954 0.657 1.483 1.00 0.00 O ATOM 0 H GLY A 17 7.109 -0.770 4.899 1.00 0.00 H new ATOM 0 HA2 GLY A 17 7.971 1.321 4.235 1.00 0.00 H new ATOM 0 HA3 GLY A 17 9.555 0.621 3.964 1.00 0.00 H new ATOM 221 N ARG A 18 7.015 -0.225 2.021 1.00 0.00 N ATOM 222 CA ARG A 18 6.652 -0.403 0.585 1.00 0.00 C ATOM 223 C ARG A 18 5.210 0.042 0.331 1.00 0.00 C ATOM 224 O ARG A 18 4.392 0.080 1.226 1.00 0.00 O ATOM 225 CB ARG A 18 6.797 -1.901 0.322 1.00 0.00 C ATOM 226 CG ARG A 18 8.260 -2.314 0.491 1.00 0.00 C ATOM 227 CD ARG A 18 8.975 -2.227 -0.860 1.00 0.00 C ATOM 228 NE ARG A 18 8.941 -3.614 -1.402 1.00 0.00 N ATOM 229 CZ ARG A 18 9.245 -3.833 -2.653 1.00 0.00 C ATOM 230 NH1 ARG A 18 8.487 -3.356 -3.602 1.00 0.00 N ATOM 231 NH2 ARG A 18 10.306 -4.531 -2.954 1.00 0.00 N ATOM 0 H ARG A 18 6.313 -0.540 2.691 1.00 0.00 H new ATOM 0 HA ARG A 18 7.286 0.195 -0.070 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.168 -2.464 1.012 1.00 0.00 H new ATOM 0 HB3 ARG A 18 6.456 -2.138 -0.686 1.00 0.00 H new ATOM 0 HG2 ARG A 18 8.751 -1.665 1.216 1.00 0.00 H new ATOM 0 HG3 ARG A 18 8.319 -3.330 0.881 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.472 -1.529 -1.529 1.00 0.00 H new ATOM 0 HD3 ARG A 18 9.999 -1.874 -0.743 1.00 0.00 H new ATOM 0 HE ARG A 18 8.680 -4.392 -0.796 1.00 0.00 H new ATOM 0 HH11 ARG A 18 7.657 -2.812 -3.367 1.00 0.00 H new ATOM 0 HH12 ARG A 18 8.725 -3.527 -4.579 1.00 0.00 H new ATOM 0 HH21 ARG A 18 10.898 -4.905 -2.212 1.00 0.00 H new ATOM 0 HH22 ARG A 18 10.544 -4.702 -3.931 1.00 0.00 H new ATOM 245 N CYS A 19 4.895 0.370 -0.892 1.00 0.00 N ATOM 246 CA CYS A 19 3.516 0.807 -1.229 1.00 0.00 C ATOM 247 C CYS A 19 2.676 -0.399 -1.658 1.00 0.00 C ATOM 248 O CYS A 19 2.965 -1.048 -2.644 1.00 0.00 O ATOM 249 CB CYS A 19 3.710 1.767 -2.398 1.00 0.00 C ATOM 250 SG CYS A 19 4.738 3.162 -1.872 1.00 0.00 S ATOM 0 H CYS A 19 5.544 0.353 -1.679 1.00 0.00 H new ATOM 0 HA CYS A 19 2.997 1.270 -0.390 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.182 1.249 -3.233 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.743 2.127 -2.751 1.00 0.00 H new ATOM 255 N LYS A 20 1.638 -0.705 -0.930 1.00 0.00 N ATOM 256 CA LYS A 20 0.785 -1.869 -1.307 1.00 0.00 C ATOM 257 C LYS A 20 -0.672 -1.421 -1.457 1.00 0.00 C ATOM 258 O LYS A 20 -1.201 -0.738 -0.607 1.00 0.00 O ATOM 259 CB LYS A 20 0.932 -2.859 -0.153 1.00 0.00 C ATOM 260 CG LYS A 20 2.217 -3.670 -0.339 1.00 0.00 C ATOM 261 CD LYS A 20 1.990 -5.106 0.137 1.00 0.00 C ATOM 262 CE LYS A 20 3.274 -5.918 -0.058 1.00 0.00 C ATOM 263 NZ LYS A 20 3.135 -7.082 0.859 1.00 0.00 N ATOM 0 H LYS A 20 1.343 -0.202 -0.093 1.00 0.00 H new ATOM 0 HA LYS A 20 1.081 -2.313 -2.258 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.960 -2.325 0.797 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.070 -3.525 -0.119 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.513 -3.666 -1.388 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.032 -3.214 0.224 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.700 -5.111 1.188 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.171 -5.560 -0.421 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.383 -6.242 -1.093 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.156 -5.326 0.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.978 -7.687 0.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.040 -6.743 1.838 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.291 -7.630 0.598 1.00 0.00 H new ATOM 277 N PRO A 21 -1.274 -1.824 -2.541 1.00 0.00 N ATOM 278 CA PRO A 21 -2.680 -1.453 -2.809 1.00 0.00 C ATOM 279 C PRO A 21 -3.646 -2.193 -1.887 1.00 0.00 C ATOM 280 O PRO A 21 -3.558 -3.388 -1.685 1.00 0.00 O ATOM 281 CB PRO A 21 -2.885 -1.804 -4.276 1.00 0.00 C ATOM 282 CG PRO A 21 -1.828 -2.813 -4.603 1.00 0.00 C ATOM 283 CD PRO A 21 -0.711 -2.666 -3.598 1.00 0.00 C ATOM 0 HA PRO A 21 -2.880 -0.399 -2.614 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -3.881 -2.212 -4.445 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -2.791 -0.920 -4.907 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -2.241 -3.821 -4.568 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -1.453 -2.657 -5.614 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -0.398 -3.635 -3.209 1.00 0.00 H new ATOM 0 HD3 PRO A 21 0.168 -2.204 -4.047 1.00 0.00 H new ATOM 291 N THR A 22 -4.558 -1.459 -1.314 1.00 0.00 N ATOM 292 CA THR A 22 -5.549 -2.054 -0.376 1.00 0.00 C ATOM 293 C THR A 22 -6.567 -2.909 -1.136 1.00 0.00 C ATOM 294 O THR A 22 -7.136 -3.838 -0.599 1.00 0.00 O ATOM 295 CB THR A 22 -6.236 -0.847 0.274 1.00 0.00 C ATOM 296 OG1 THR A 22 -7.185 -0.303 -0.635 1.00 0.00 O ATOM 297 CG2 THR A 22 -5.194 0.223 0.620 1.00 0.00 C ATOM 0 H THR A 22 -4.660 -0.454 -1.459 1.00 0.00 H new ATOM 0 HA THR A 22 -5.082 -2.711 0.358 1.00 0.00 H new ATOM 0 HB THR A 22 -6.738 -1.167 1.187 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.628 0.468 -0.223 1.00 0.00 H new ATOM 0 HG21 THR A 22 -5.689 1.077 1.081 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.464 -0.192 1.315 1.00 0.00 H new ATOM 0 HG23 THR A 22 -4.687 0.545 -0.290 1.00 0.00 H new ATOM 305 N PHE A 23 -6.805 -2.601 -2.382 1.00 0.00 N ATOM 306 CA PHE A 23 -7.790 -3.398 -3.170 1.00 0.00 C ATOM 307 C PHE A 23 -7.694 -3.040 -4.655 1.00 0.00 C ATOM 308 O PHE A 23 -8.666 -2.530 -5.186 1.00 0.00 O ATOM 309 CB PHE A 23 -9.156 -3.000 -2.610 1.00 0.00 C ATOM 310 CG PHE A 23 -10.077 -4.197 -2.621 1.00 0.00 C ATOM 311 CD1 PHE A 23 -10.415 -4.809 -3.833 1.00 0.00 C ATOM 312 CD2 PHE A 23 -10.593 -4.694 -1.418 1.00 0.00 C ATOM 313 CE1 PHE A 23 -11.269 -5.918 -3.843 1.00 0.00 C ATOM 314 CE2 PHE A 23 -11.448 -5.803 -1.428 1.00 0.00 C ATOM 315 CZ PHE A 23 -11.786 -6.415 -2.640 1.00 0.00 C ATOM 316 OXT PHE A 23 -6.649 -3.285 -5.237 1.00 0.00 O ATOM 0 H PHE A 23 -6.362 -1.834 -2.888 1.00 0.00 H new ATOM 0 HA PHE A 23 -7.612 -4.470 -3.091 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -9.047 -2.622 -1.594 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -9.584 -2.194 -3.206 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -10.017 -4.426 -4.761 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -10.332 -4.222 -0.482 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -11.529 -6.391 -4.779 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -11.847 -6.186 -0.500 1.00 0.00 H new ATOM 0 HZ PHE A 23 -12.445 -7.270 -2.648 1.00 0.00 H new TER 326 PHE A 23