USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 194 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 Set 1.1: A 17 SER OG : rot -104:sc= 0.692 USER MOD Set 1.2: A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 VAL N :NH3+ -100:sc= -1.8! (180deg=-2.68!) USER MOD Single : A 3 HIS : no HD1:sc= -1 K(o=-1,f=-2.1!) USER MOD Single : A 8 THR OG1 : rot -140:sc= 0 USER MOD Single : A 14 THR OG1 : rot 90:sc= 1.44 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 126:sc= 0.905 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= -0.567 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 9.124 5.787 2.270 1.00 0.00 N ATOM 2 CA VAL A 1 7.864 5.030 2.007 1.00 0.00 C ATOM 3 C VAL A 1 7.562 5.008 0.506 1.00 0.00 C ATOM 4 O VAL A 1 7.933 5.904 -0.225 1.00 0.00 O ATOM 5 CB VAL A 1 6.776 5.797 2.760 1.00 0.00 C ATOM 6 CG1 VAL A 1 7.064 5.752 4.262 1.00 0.00 C ATOM 7 CG2 VAL A 1 6.759 7.252 2.287 1.00 0.00 C ATOM 0 H1 VAL A 1 9.909 5.118 2.407 1.00 0.00 H new ATOM 0 H2 VAL A 1 9.333 6.405 1.460 1.00 0.00 H new ATOM 0 H3 VAL A 1 9.009 6.366 3.126 1.00 0.00 H new ATOM 0 HA VAL A 1 7.932 3.992 2.333 1.00 0.00 H new ATOM 0 HB VAL A 1 5.807 5.339 2.563 1.00 0.00 H new ATOM 0 HG11 VAL A 1 6.288 6.299 4.798 1.00 0.00 H new ATOM 0 HG12 VAL A 1 7.076 4.716 4.599 1.00 0.00 H new ATOM 0 HG13 VAL A 1 8.033 6.209 4.460 1.00 0.00 H new ATOM 0 HG21 VAL A 1 5.984 7.800 2.823 1.00 0.00 H new ATOM 0 HG22 VAL A 1 7.729 7.710 2.483 1.00 0.00 H new ATOM 0 HG23 VAL A 1 6.552 7.284 1.217 1.00 0.00 H new ATOM 19 N ILE A 2 6.890 3.990 0.041 1.00 0.00 N ATOM 20 CA ILE A 2 6.565 3.913 -1.412 1.00 0.00 C ATOM 21 C ILE A 2 5.249 4.642 -1.701 1.00 0.00 C ATOM 22 O ILE A 2 4.498 4.967 -0.802 1.00 0.00 O ATOM 23 CB ILE A 2 6.426 2.420 -1.708 1.00 0.00 C ATOM 24 CG1 ILE A 2 7.808 1.763 -1.670 1.00 0.00 C ATOM 25 CG2 ILE A 2 5.811 2.230 -3.096 1.00 0.00 C ATOM 26 CD1 ILE A 2 7.876 0.786 -0.497 1.00 0.00 C ATOM 0 H ILE A 2 6.552 3.209 0.604 1.00 0.00 H new ATOM 0 HA ILE A 2 7.330 4.382 -2.031 1.00 0.00 H new ATOM 0 HB ILE A 2 5.782 1.959 -0.959 1.00 0.00 H new ATOM 0 HG12 ILE A 2 7.999 1.238 -2.606 1.00 0.00 H new ATOM 0 HG13 ILE A 2 8.582 2.524 -1.568 1.00 0.00 H new ATOM 0 HG21 ILE A 2 5.712 1.165 -3.307 1.00 0.00 H new ATOM 0 HG22 ILE A 2 4.828 2.699 -3.125 1.00 0.00 H new ATOM 0 HG23 ILE A 2 6.455 2.690 -3.845 1.00 0.00 H new ATOM 0 HD11 ILE A 2 8.860 0.318 -0.470 1.00 0.00 H new ATOM 0 HD12 ILE A 2 7.704 1.324 0.435 1.00 0.00 H new ATOM 0 HD13 ILE A 2 7.112 0.018 -0.619 1.00 0.00 H new ATOM 38 N HIS A 3 4.964 4.902 -2.948 1.00 0.00 N ATOM 39 CA HIS A 3 3.698 5.612 -3.292 1.00 0.00 C ATOM 40 C HIS A 3 3.096 5.033 -4.576 1.00 0.00 C ATOM 41 O HIS A 3 3.770 4.383 -5.351 1.00 0.00 O ATOM 42 CB HIS A 3 4.109 7.068 -3.504 1.00 0.00 C ATOM 43 CG HIS A 3 3.882 7.842 -2.235 1.00 0.00 C ATOM 44 ND1 HIS A 3 2.617 8.233 -1.824 1.00 0.00 N ATOM 45 CD2 HIS A 3 4.747 8.304 -1.275 1.00 0.00 C ATOM 46 CE1 HIS A 3 2.757 8.900 -0.663 1.00 0.00 C ATOM 47 NE2 HIS A 3 4.036 8.971 -0.284 1.00 0.00 N ATOM 0 H HIS A 3 5.552 4.654 -3.743 1.00 0.00 H new ATOM 0 HA HIS A 3 2.942 5.509 -2.513 1.00 0.00 H new ATOM 0 HB2 HIS A 3 5.159 7.122 -3.793 1.00 0.00 H new ATOM 0 HB3 HIS A 3 3.531 7.506 -4.318 1.00 0.00 H new ATOM 0 HD2 HIS A 3 5.819 8.170 -1.288 1.00 0.00 H new ATOM 0 HE1 HIS A 3 1.935 9.326 -0.106 1.00 0.00 H new ATOM 0 HE2 HIS A 3 4.410 9.418 0.553 1.00 0.00 H new ATOM 55 N CYS A 4 1.832 5.264 -4.808 1.00 0.00 N ATOM 56 CA CYS A 4 1.189 4.726 -6.042 1.00 0.00 C ATOM 57 C CYS A 4 -0.107 5.486 -6.339 1.00 0.00 C ATOM 58 O CYS A 4 -0.443 5.738 -7.480 1.00 0.00 O ATOM 59 CB CYS A 4 0.891 3.260 -5.726 1.00 0.00 C ATOM 60 SG CYS A 4 -0.206 3.162 -4.290 1.00 0.00 S ATOM 0 H CYS A 4 1.217 5.802 -4.197 1.00 0.00 H new ATOM 0 HA CYS A 4 1.827 4.833 -6.920 1.00 0.00 H new ATOM 0 HB2 CYS A 4 0.425 2.779 -6.586 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.819 2.724 -5.525 1.00 0.00 H new ATOM 65 N ASP A 5 -0.836 5.857 -5.321 1.00 0.00 N ATOM 66 CA ASP A 5 -2.107 6.605 -5.548 1.00 0.00 C ATOM 67 C ASP A 5 -1.854 8.113 -5.469 1.00 0.00 C ATOM 68 O ASP A 5 -1.750 8.788 -6.474 1.00 0.00 O ATOM 69 CB ASP A 5 -3.035 6.160 -4.416 1.00 0.00 C ATOM 70 CG ASP A 5 -3.525 4.736 -4.687 1.00 0.00 C ATOM 71 OD1 ASP A 5 -4.412 4.582 -5.510 1.00 0.00 O ATOM 72 OD2 ASP A 5 -3.004 3.823 -4.066 1.00 0.00 O ATOM 0 H ASP A 5 -0.607 5.675 -4.344 1.00 0.00 H new ATOM 0 HA ASP A 5 -2.534 6.404 -6.530 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.508 6.199 -3.463 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -3.884 6.839 -4.339 1.00 0.00 H new ATOM 77 N ALA A 6 -1.752 8.645 -4.282 1.00 0.00 N ATOM 78 CA ALA A 6 -1.504 10.108 -4.138 1.00 0.00 C ATOM 79 C ALA A 6 -1.629 10.522 -2.669 1.00 0.00 C ATOM 80 O ALA A 6 -0.968 11.433 -2.212 1.00 0.00 O ATOM 81 CB ALA A 6 -2.592 10.778 -4.977 1.00 0.00 C ATOM 0 H ALA A 6 -1.830 8.130 -3.405 1.00 0.00 H new ATOM 0 HA ALA A 6 -0.504 10.392 -4.465 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -2.478 11.861 -4.923 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.502 10.455 -6.014 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -3.573 10.497 -4.593 1.00 0.00 H new ATOM 87 N ALA A 7 -2.472 9.857 -1.927 1.00 0.00 N ATOM 88 CA ALA A 7 -2.639 10.210 -0.488 1.00 0.00 C ATOM 89 C ALA A 7 -2.093 9.087 0.398 1.00 0.00 C ATOM 90 O ALA A 7 -1.169 9.281 1.163 1.00 0.00 O ATOM 91 CB ALA A 7 -4.147 10.359 -0.292 1.00 0.00 C ATOM 0 H ALA A 7 -3.052 9.085 -2.255 1.00 0.00 H new ATOM 0 HA ALA A 7 -2.100 11.118 -0.219 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.355 10.619 0.746 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.523 11.146 -0.946 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.640 9.418 -0.536 1.00 0.00 H new ATOM 97 N THR A 8 -2.655 7.913 0.299 1.00 0.00 N ATOM 98 CA THR A 8 -2.165 6.779 1.134 1.00 0.00 C ATOM 99 C THR A 8 -0.664 6.575 0.917 1.00 0.00 C ATOM 100 O THR A 8 -0.137 6.854 -0.142 1.00 0.00 O ATOM 101 CB THR A 8 -2.949 5.561 0.643 1.00 0.00 C ATOM 102 OG1 THR A 8 -4.285 5.635 1.120 1.00 0.00 O ATOM 103 CG2 THR A 8 -2.289 4.284 1.166 1.00 0.00 C ATOM 0 H THR A 8 -3.432 7.690 -0.323 1.00 0.00 H new ATOM 0 HA THR A 8 -2.311 6.955 2.200 1.00 0.00 H new ATOM 0 HB THR A 8 -2.953 5.546 -0.447 1.00 0.00 H new ATOM 0 HG1 THR A 8 -4.585 4.743 1.392 1.00 0.00 H new ATOM 0 HG21 THR A 8 -2.848 3.416 0.816 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.264 4.228 0.799 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.284 4.297 2.256 1.00 0.00 H new ATOM 111 N ILE A 9 0.029 6.091 1.910 1.00 0.00 N ATOM 112 CA ILE A 9 1.497 5.873 1.755 1.00 0.00 C ATOM 113 C ILE A 9 1.837 4.395 1.957 1.00 0.00 C ATOM 114 O ILE A 9 1.001 3.602 2.343 1.00 0.00 O ATOM 115 CB ILE A 9 2.149 6.723 2.850 1.00 0.00 C ATOM 116 CG1 ILE A 9 1.431 8.072 2.951 1.00 0.00 C ATOM 117 CG2 ILE A 9 3.619 6.956 2.504 1.00 0.00 C ATOM 118 CD1 ILE A 9 2.046 8.892 4.087 1.00 0.00 C ATOM 0 H ILE A 9 -0.355 5.837 2.820 1.00 0.00 H new ATOM 0 HA ILE A 9 1.848 6.150 0.761 1.00 0.00 H new ATOM 0 HB ILE A 9 2.075 6.201 3.804 1.00 0.00 H new ATOM 0 HG12 ILE A 9 1.517 8.614 2.009 1.00 0.00 H new ATOM 0 HG13 ILE A 9 0.368 7.918 3.134 1.00 0.00 H new ATOM 0 HG21 ILE A 9 4.085 7.561 3.282 1.00 0.00 H new ATOM 0 HG22 ILE A 9 4.133 5.997 2.434 1.00 0.00 H new ATOM 0 HG23 ILE A 9 3.690 7.477 1.549 1.00 0.00 H new ATOM 0 HD11 ILE A 9 1.536 9.852 4.160 1.00 0.00 H new ATOM 0 HD12 ILE A 9 1.937 8.351 5.027 1.00 0.00 H new ATOM 0 HD13 ILE A 9 3.104 9.058 3.885 1.00 0.00 H new ATOM 130 N CYS A 10 3.059 4.019 1.702 1.00 0.00 N ATOM 131 CA CYS A 10 3.453 2.594 1.882 1.00 0.00 C ATOM 132 C CYS A 10 4.754 2.503 2.684 1.00 0.00 C ATOM 133 O CYS A 10 5.682 3.252 2.451 1.00 0.00 O ATOM 134 CB CYS A 10 3.660 2.060 0.465 1.00 0.00 C ATOM 135 SG CYS A 10 4.393 0.407 0.545 1.00 0.00 S ATOM 0 H CYS A 10 3.802 4.637 1.377 1.00 0.00 H new ATOM 0 HA CYS A 10 2.702 2.023 2.428 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.708 2.022 -0.064 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.310 2.731 -0.097 1.00 0.00 H new ATOM 140 N PRO A 11 4.774 1.583 3.609 1.00 0.00 N ATOM 141 CA PRO A 11 5.968 1.389 4.460 1.00 0.00 C ATOM 142 C PRO A 11 7.101 0.742 3.658 1.00 0.00 C ATOM 143 O PRO A 11 7.108 0.766 2.443 1.00 0.00 O ATOM 144 CB PRO A 11 5.481 0.454 5.561 1.00 0.00 C ATOM 145 CG PRO A 11 4.314 -0.274 4.964 1.00 0.00 C ATOM 146 CD PRO A 11 3.696 0.649 3.940 1.00 0.00 C ATOM 0 HA PRO A 11 6.368 2.325 4.850 1.00 0.00 H new ATOM 0 HB2 PRO A 11 6.265 -0.239 5.865 1.00 0.00 H new ATOM 0 HB3 PRO A 11 5.186 1.011 6.450 1.00 0.00 H new ATOM 0 HG2 PRO A 11 4.637 -1.205 4.499 1.00 0.00 H new ATOM 0 HG3 PRO A 11 3.589 -0.537 5.734 1.00 0.00 H new ATOM 0 HD2 PRO A 11 3.359 0.101 3.060 1.00 0.00 H new ATOM 0 HD3 PRO A 11 2.827 1.169 4.344 1.00 0.00 H new ATOM 154 N ASP A 12 8.062 0.168 4.329 1.00 0.00 N ATOM 155 CA ASP A 12 9.197 -0.475 3.607 1.00 0.00 C ATOM 156 C ASP A 12 8.948 -1.978 3.451 1.00 0.00 C ATOM 157 O ASP A 12 8.299 -2.598 4.269 1.00 0.00 O ATOM 158 CB ASP A 12 10.416 -0.225 4.492 1.00 0.00 C ATOM 159 CG ASP A 12 10.678 1.279 4.587 1.00 0.00 C ATOM 160 OD1 ASP A 12 9.723 2.017 4.767 1.00 0.00 O ATOM 161 OD2 ASP A 12 11.829 1.668 4.478 1.00 0.00 O ATOM 0 H ASP A 12 8.110 0.116 5.347 1.00 0.00 H new ATOM 0 HA ASP A 12 9.328 -0.072 2.603 1.00 0.00 H new ATOM 0 HB2 ASP A 12 10.248 -0.639 5.486 1.00 0.00 H new ATOM 0 HB3 ASP A 12 11.288 -0.731 4.079 1.00 0.00 H new ATOM 166 N GLY A 13 9.462 -2.568 2.406 1.00 0.00 N ATOM 167 CA GLY A 13 9.258 -4.030 2.199 1.00 0.00 C ATOM 168 C GLY A 13 7.772 -4.312 1.971 1.00 0.00 C ATOM 169 O GLY A 13 7.178 -5.136 2.638 1.00 0.00 O ATOM 0 H GLY A 13 10.014 -2.101 1.687 1.00 0.00 H new ATOM 0 HA2 GLY A 13 9.839 -4.371 1.342 1.00 0.00 H new ATOM 0 HA3 GLY A 13 9.615 -4.584 3.067 1.00 0.00 H new ATOM 173 N THR A 14 7.165 -3.636 1.033 1.00 0.00 N ATOM 174 CA THR A 14 5.717 -3.871 0.766 1.00 0.00 C ATOM 175 C THR A 14 5.349 -3.389 -0.640 1.00 0.00 C ATOM 176 O THR A 14 6.131 -2.745 -1.311 1.00 0.00 O ATOM 177 CB THR A 14 4.981 -3.046 1.822 1.00 0.00 C ATOM 178 OG1 THR A 14 5.739 -1.885 2.128 1.00 0.00 O ATOM 179 CG2 THR A 14 4.795 -3.884 3.088 1.00 0.00 C ATOM 0 H THR A 14 7.608 -2.933 0.441 1.00 0.00 H new ATOM 0 HA THR A 14 5.456 -4.928 0.817 1.00 0.00 H new ATOM 0 HB THR A 14 4.005 -2.751 1.437 1.00 0.00 H new ATOM 0 HG1 THR A 14 5.474 -1.155 1.531 1.00 0.00 H new ATOM 0 HG21 THR A 14 4.270 -3.295 3.840 1.00 0.00 H new ATOM 0 HG22 THR A 14 4.212 -4.774 2.853 1.00 0.00 H new ATOM 0 HG23 THR A 14 5.770 -4.181 3.475 1.00 0.00 H new ATOM 187 N THR A 15 4.163 -3.696 -1.088 1.00 0.00 N ATOM 188 CA THR A 15 3.741 -3.256 -2.449 1.00 0.00 C ATOM 189 C THR A 15 2.359 -2.596 -2.388 1.00 0.00 C ATOM 190 O THR A 15 1.437 -3.120 -1.796 1.00 0.00 O ATOM 191 CB THR A 15 3.686 -4.542 -3.275 1.00 0.00 C ATOM 192 OG1 THR A 15 3.413 -4.223 -4.632 1.00 0.00 O ATOM 193 CG2 THR A 15 2.583 -5.452 -2.732 1.00 0.00 C ATOM 0 H THR A 15 3.467 -4.233 -0.571 1.00 0.00 H new ATOM 0 HA THR A 15 4.423 -2.522 -2.878 1.00 0.00 H new ATOM 0 HB THR A 15 4.645 -5.056 -3.209 1.00 0.00 H new ATOM 0 HG1 THR A 15 3.380 -5.047 -5.161 1.00 0.00 H new ATOM 0 HG21 THR A 15 2.544 -6.368 -3.321 1.00 0.00 H new ATOM 0 HG22 THR A 15 2.794 -5.698 -1.691 1.00 0.00 H new ATOM 0 HG23 THR A 15 1.624 -4.939 -2.796 1.00 0.00 H new ATOM 201 N CYS A 16 2.211 -1.450 -2.995 1.00 0.00 N ATOM 202 CA CYS A 16 0.890 -0.757 -2.969 1.00 0.00 C ATOM 203 C CYS A 16 -0.211 -1.693 -3.475 1.00 0.00 C ATOM 204 O CYS A 16 -0.070 -2.339 -4.495 1.00 0.00 O ATOM 205 CB CYS A 16 1.051 0.436 -3.911 1.00 0.00 C ATOM 206 SG CYS A 16 0.784 1.972 -2.991 1.00 0.00 S ATOM 0 H CYS A 16 2.947 -0.963 -3.508 1.00 0.00 H new ATOM 0 HA CYS A 16 0.606 -0.449 -1.963 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.048 0.433 -4.352 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.338 0.363 -4.733 1.00 0.00 H new ATOM 211 N SER A 17 -1.306 -1.771 -2.771 1.00 0.00 N ATOM 212 CA SER A 17 -2.414 -2.664 -3.212 1.00 0.00 C ATOM 213 C SER A 17 -3.758 -2.125 -2.716 1.00 0.00 C ATOM 214 O SER A 17 -3.824 -1.369 -1.764 1.00 0.00 O ATOM 215 CB SER A 17 -2.110 -4.015 -2.569 1.00 0.00 C ATOM 216 OG SER A 17 -3.330 -4.658 -2.224 1.00 0.00 O ATOM 0 H SER A 17 -1.482 -1.255 -1.909 1.00 0.00 H new ATOM 0 HA SER A 17 -2.482 -2.734 -4.298 1.00 0.00 H new ATOM 0 HB2 SER A 17 -1.540 -4.638 -3.258 1.00 0.00 H new ATOM 0 HB3 SER A 17 -1.495 -3.877 -1.680 1.00 0.00 H new ATOM 0 HG SER A 17 -3.470 -4.597 -1.256 1.00 0.00 H new ATOM 222 N LEU A 18 -4.830 -2.506 -3.355 1.00 0.00 N ATOM 223 CA LEU A 18 -6.170 -2.016 -2.923 1.00 0.00 C ATOM 224 C LEU A 18 -6.937 -3.130 -2.208 1.00 0.00 C ATOM 225 O LEU A 18 -6.955 -4.264 -2.644 1.00 0.00 O ATOM 226 CB LEU A 18 -6.885 -1.626 -4.219 1.00 0.00 C ATOM 227 CG LEU A 18 -7.664 -0.323 -4.007 1.00 0.00 C ATOM 228 CD1 LEU A 18 -8.677 -0.146 -5.138 1.00 0.00 C ATOM 229 CD2 LEU A 18 -8.404 -0.376 -2.667 1.00 0.00 C ATOM 0 H LEU A 18 -4.836 -3.135 -4.158 1.00 0.00 H new ATOM 0 HA LEU A 18 -6.098 -1.181 -2.226 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -6.159 -1.501 -5.023 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -7.564 -2.422 -4.525 1.00 0.00 H new ATOM 0 HG LEU A 18 -6.968 0.516 -4.003 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -9.232 0.780 -4.988 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -8.153 -0.105 -6.093 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -9.370 -0.987 -5.141 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -8.957 0.552 -2.520 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -9.099 -1.216 -2.668 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -7.684 -0.502 -1.858 1.00 0.00 H new ATOM 241 N SER A 19 -7.573 -2.816 -1.114 1.00 0.00 N ATOM 242 CA SER A 19 -8.339 -3.855 -0.374 1.00 0.00 C ATOM 243 C SER A 19 -9.680 -4.115 -1.064 1.00 0.00 C ATOM 244 O SER A 19 -10.113 -3.343 -1.897 1.00 0.00 O ATOM 245 CB SER A 19 -8.557 -3.265 1.017 1.00 0.00 C ATOM 246 OG SER A 19 -9.892 -2.785 1.124 1.00 0.00 O ATOM 0 H SER A 19 -7.595 -1.884 -0.701 1.00 0.00 H new ATOM 0 HA SER A 19 -7.813 -4.809 -0.335 1.00 0.00 H new ATOM 0 HB2 SER A 19 -8.369 -4.022 1.778 1.00 0.00 H new ATOM 0 HB3 SER A 19 -7.852 -2.453 1.194 1.00 0.00 H new ATOM 0 HG SER A 19 -10.320 -3.182 1.911 1.00 0.00 H new ATOM 252 N PRO A 20 -10.295 -5.199 -0.685 1.00 0.00 N ATOM 253 CA PRO A 20 -11.598 -5.576 -1.271 1.00 0.00 C ATOM 254 C PRO A 20 -12.680 -4.603 -0.810 1.00 0.00 C ATOM 255 O PRO A 20 -13.773 -4.577 -1.338 1.00 0.00 O ATOM 256 CB PRO A 20 -11.848 -6.979 -0.728 1.00 0.00 C ATOM 257 CG PRO A 20 -11.032 -7.060 0.526 1.00 0.00 C ATOM 258 CD PRO A 20 -9.840 -6.152 0.326 1.00 0.00 C ATOM 0 HA PRO A 20 -11.607 -5.548 -2.361 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -12.906 -7.140 -0.521 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -11.544 -7.740 -1.447 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -11.618 -6.746 1.390 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -10.711 -8.085 0.714 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -9.560 -5.650 1.252 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -8.966 -6.708 -0.013 1.00 0.00 H new ATOM 266 N TYR A 21 -12.373 -3.788 0.158 1.00 0.00 N ATOM 267 CA TYR A 21 -13.372 -2.797 0.643 1.00 0.00 C ATOM 268 C TYR A 21 -13.050 -1.418 0.061 1.00 0.00 C ATOM 269 O TYR A 21 -13.672 -0.430 0.397 1.00 0.00 O ATOM 270 CB TYR A 21 -13.222 -2.782 2.171 1.00 0.00 C ATOM 271 CG TYR A 21 -12.915 -4.177 2.672 1.00 0.00 C ATOM 272 CD1 TYR A 21 -13.768 -5.240 2.353 1.00 0.00 C ATOM 273 CD2 TYR A 21 -11.777 -4.403 3.455 1.00 0.00 C ATOM 274 CE1 TYR A 21 -13.482 -6.530 2.816 1.00 0.00 C ATOM 275 CE2 TYR A 21 -11.490 -5.693 3.918 1.00 0.00 C ATOM 276 CZ TYR A 21 -12.343 -6.756 3.599 1.00 0.00 C ATOM 277 OH TYR A 21 -12.060 -8.028 4.056 1.00 0.00 O ATOM 0 H TYR A 21 -11.472 -3.765 0.635 1.00 0.00 H new ATOM 0 HA TYR A 21 -14.389 -3.051 0.343 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -12.424 -2.098 2.460 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -14.139 -2.414 2.632 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -14.647 -5.065 1.750 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -11.120 -3.582 3.702 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -14.140 -7.351 2.569 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -10.611 -5.868 4.521 1.00 0.00 H new ATOM 0 HH TYR A 21 -11.234 -8.010 4.583 1.00 0.00 H new ATOM 287 N GLY A 22 -12.073 -1.345 -0.808 1.00 0.00 N ATOM 288 CA GLY A 22 -11.705 -0.032 -1.406 1.00 0.00 C ATOM 289 C GLY A 22 -10.703 0.676 -0.494 1.00 0.00 C ATOM 290 O GLY A 22 -10.543 1.879 -0.546 1.00 0.00 O ATOM 0 H GLY A 22 -11.517 -2.138 -1.127 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.273 -0.179 -2.396 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.595 0.584 -1.535 1.00 0.00 H new ATOM 294 N VAL A 23 -10.029 -0.062 0.344 1.00 0.00 N ATOM 295 CA VAL A 23 -9.038 0.567 1.262 1.00 0.00 C ATOM 296 C VAL A 23 -7.639 0.523 0.643 1.00 0.00 C ATOM 297 O VAL A 23 -7.131 -0.528 0.306 1.00 0.00 O ATOM 298 CB VAL A 23 -9.088 -0.280 2.533 1.00 0.00 C ATOM 299 CG1 VAL A 23 -8.122 0.297 3.568 1.00 0.00 C ATOM 300 CG2 VAL A 23 -10.509 -0.265 3.099 1.00 0.00 C ATOM 0 H VAL A 23 -10.122 -1.074 0.433 1.00 0.00 H new ATOM 0 HA VAL A 23 -9.264 1.615 1.459 1.00 0.00 H new ATOM 0 HB VAL A 23 -8.800 -1.305 2.299 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -8.157 -0.307 4.475 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -7.109 0.288 3.165 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -8.410 1.322 3.803 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -10.546 -0.869 4.006 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -10.796 0.760 3.334 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -11.199 -0.675 2.361 1.00 0.00 H new ATOM 310 N TRP A 24 -7.012 1.658 0.490 1.00 0.00 N ATOM 311 CA TRP A 24 -5.645 1.682 -0.107 1.00 0.00 C ATOM 312 C TRP A 24 -4.598 1.330 0.954 1.00 0.00 C ATOM 313 O TRP A 24 -4.590 1.881 2.037 1.00 0.00 O ATOM 314 CB TRP A 24 -5.451 3.120 -0.590 1.00 0.00 C ATOM 315 CG TRP A 24 -5.764 3.204 -2.050 1.00 0.00 C ATOM 316 CD1 TRP A 24 -6.531 4.157 -2.625 1.00 0.00 C ATOM 317 CD2 TRP A 24 -5.332 2.322 -3.124 1.00 0.00 C ATOM 318 NE1 TRP A 24 -6.598 3.915 -3.986 1.00 0.00 N ATOM 319 CE2 TRP A 24 -5.874 2.793 -4.341 1.00 0.00 C ATOM 320 CE3 TRP A 24 -4.529 1.167 -3.159 1.00 0.00 C ATOM 321 CZ2 TRP A 24 -5.631 2.146 -5.550 1.00 0.00 C ATOM 322 CZ3 TRP A 24 -4.281 0.510 -4.378 1.00 0.00 C ATOM 323 CH2 TRP A 24 -4.832 1.001 -5.571 1.00 0.00 C ATOM 0 H TRP A 24 -7.387 2.570 0.752 1.00 0.00 H new ATOM 0 HA TRP A 24 -5.535 0.959 -0.916 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -6.099 3.793 -0.029 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -4.425 3.440 -0.408 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -7.013 4.973 -2.107 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -7.118 4.494 -4.646 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -4.101 0.783 -2.245 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -6.058 2.527 -6.466 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -3.664 -0.376 -4.395 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -4.638 0.494 -6.505 1.00 0.00 H new ATOM 334 N TYR A 25 -3.713 0.419 0.652 1.00 0.00 N ATOM 335 CA TYR A 25 -2.667 0.039 1.647 1.00 0.00 C ATOM 336 C TYR A 25 -1.550 -0.755 0.967 1.00 0.00 C ATOM 337 O TYR A 25 -1.645 -1.111 -0.190 1.00 0.00 O ATOM 338 CB TYR A 25 -3.396 -0.834 2.671 1.00 0.00 C ATOM 339 CG TYR A 25 -3.682 -2.187 2.065 1.00 0.00 C ATOM 340 CD1 TYR A 25 -4.869 -2.400 1.356 1.00 0.00 C ATOM 341 CD2 TYR A 25 -2.755 -3.226 2.208 1.00 0.00 C ATOM 342 CE1 TYR A 25 -5.131 -3.653 0.790 1.00 0.00 C ATOM 343 CE2 TYR A 25 -3.016 -4.479 1.642 1.00 0.00 C ATOM 344 CZ TYR A 25 -4.204 -4.692 0.933 1.00 0.00 C ATOM 345 OH TYR A 25 -4.462 -5.927 0.374 1.00 0.00 O ATOM 0 H TYR A 25 -3.668 -0.078 -0.238 1.00 0.00 H new ATOM 0 HA TYR A 25 -2.201 0.910 2.108 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -2.787 -0.947 3.568 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -4.327 -0.356 2.976 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -5.583 -1.598 1.245 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -1.839 -3.061 2.755 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -6.048 -3.818 0.243 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -2.301 -5.281 1.752 1.00 0.00 H new ATOM 0 HH TYR A 25 -3.717 -6.535 0.565 1.00 0.00 H new ATOM 355 N CYS A 26 -0.495 -1.040 1.677 1.00 0.00 N ATOM 356 CA CYS A 26 0.624 -1.817 1.072 1.00 0.00 C ATOM 357 C CYS A 26 0.674 -3.226 1.669 1.00 0.00 C ATOM 358 O CYS A 26 0.524 -3.412 2.860 1.00 0.00 O ATOM 359 CB CYS A 26 1.887 -1.037 1.432 1.00 0.00 C ATOM 360 SG CYS A 26 2.905 -0.823 -0.049 1.00 0.00 S ATOM 0 H CYS A 26 -0.358 -0.769 2.651 1.00 0.00 H new ATOM 0 HA CYS A 26 0.510 -1.934 -0.006 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.621 -0.065 1.847 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.449 -1.569 2.200 1.00 0.00 H new ATOM 365 N SER A 27 0.880 -4.220 0.849 1.00 0.00 N ATOM 366 CA SER A 27 0.934 -5.617 1.370 1.00 0.00 C ATOM 367 C SER A 27 2.371 -6.147 1.325 1.00 0.00 C ATOM 368 O SER A 27 3.136 -5.795 0.450 1.00 0.00 O ATOM 369 CB SER A 27 0.039 -6.420 0.428 1.00 0.00 C ATOM 370 OG SER A 27 -0.463 -7.561 1.113 1.00 0.00 O ATOM 0 H SER A 27 1.013 -4.126 -0.158 1.00 0.00 H new ATOM 0 HA SER A 27 0.605 -5.684 2.407 1.00 0.00 H new ATOM 0 HB2 SER A 27 -0.786 -5.801 0.076 1.00 0.00 H new ATOM 0 HB3 SER A 27 0.603 -6.729 -0.452 1.00 0.00 H new ATOM 0 HG SER A 27 -1.039 -8.077 0.511 1.00 0.00 H new ATOM 376 N PRO A 28 2.685 -6.983 2.277 1.00 0.00 N ATOM 377 CA PRO A 28 4.039 -7.574 2.353 1.00 0.00 C ATOM 378 C PRO A 28 4.223 -8.633 1.263 1.00 0.00 C ATOM 379 O PRO A 28 3.579 -9.663 1.269 1.00 0.00 O ATOM 380 CB PRO A 28 4.078 -8.213 3.737 1.00 0.00 C ATOM 381 CG PRO A 28 2.644 -8.481 4.083 1.00 0.00 C ATOM 382 CD PRO A 28 1.812 -7.446 3.359 1.00 0.00 C ATOM 0 HA PRO A 28 4.832 -6.841 2.204 1.00 0.00 H new ATOM 0 HB2 PRO A 28 4.661 -9.134 3.730 1.00 0.00 H new ATOM 0 HB3 PRO A 28 4.542 -7.548 4.466 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.356 -9.488 3.780 1.00 0.00 H new ATOM 0 HG3 PRO A 28 2.489 -8.416 5.160 1.00 0.00 H new ATOM 0 HD2 PRO A 28 0.889 -7.876 2.971 1.00 0.00 H new ATOM 0 HD3 PRO A 28 1.528 -6.628 4.021 1.00 0.00 H new ATOM 390 N PHE A 29 5.097 -8.387 0.327 1.00 0.00 N ATOM 391 CA PHE A 29 5.321 -9.380 -0.764 1.00 0.00 C ATOM 392 C PHE A 29 6.611 -10.165 -0.511 1.00 0.00 C ATOM 393 O PHE A 29 7.397 -9.826 0.351 1.00 0.00 O ATOM 394 CB PHE A 29 5.446 -8.543 -2.035 1.00 0.00 C ATOM 395 CG PHE A 29 6.683 -7.683 -1.951 1.00 0.00 C ATOM 396 CD1 PHE A 29 7.945 -8.249 -2.168 1.00 0.00 C ATOM 397 CD2 PHE A 29 6.569 -6.320 -1.653 1.00 0.00 C ATOM 398 CE1 PHE A 29 9.093 -7.452 -2.087 1.00 0.00 C ATOM 399 CE2 PHE A 29 7.717 -5.523 -1.572 1.00 0.00 C ATOM 400 CZ PHE A 29 8.979 -6.089 -1.790 1.00 0.00 C ATOM 0 H PHE A 29 5.666 -7.542 0.269 1.00 0.00 H new ATOM 0 HA PHE A 29 4.514 -10.110 -0.831 1.00 0.00 H new ATOM 0 HB2 PHE A 29 5.501 -9.194 -2.908 1.00 0.00 H new ATOM 0 HB3 PHE A 29 4.562 -7.917 -2.159 1.00 0.00 H new ATOM 0 HD1 PHE A 29 8.033 -9.301 -2.398 1.00 0.00 H new ATOM 0 HD2 PHE A 29 5.595 -5.883 -1.486 1.00 0.00 H new ATOM 0 HE1 PHE A 29 10.067 -7.889 -2.254 1.00 0.00 H new ATOM 0 HE2 PHE A 29 7.629 -4.472 -1.341 1.00 0.00 H new ATOM 0 HZ PHE A 29 9.865 -5.474 -1.729 1.00 0.00 H new