USER MOD reduce.3.24.130724 H: found=0, std=0, add=162, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 158 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 15 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 GLU N :NH3+ -159:sc=-0.00626 (180deg=-0.622) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 HIS : no HD1:sc= -0.281 X(o=-0.28,f=-0.065) USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 7 N GLU A 1 -13.884 -2.078 -0.966 1.00 0.00 N ATOM 8 CA GLU A 1 -14.167 -0.634 -1.184 1.00 0.00 C ATOM 9 C GLU A 1 -12.933 0.290 -0.890 1.00 0.00 C ATOM 10 O GLU A 1 -11.773 -0.113 -1.036 1.00 0.00 O ATOM 11 CB GLU A 1 -15.458 -0.321 -0.349 1.00 0.00 C ATOM 12 CG GLU A 1 -16.808 -0.891 -0.841 1.00 0.00 C ATOM 13 CD GLU A 1 -17.066 -2.370 -0.529 1.00 0.00 C ATOM 14 OE1 GLU A 1 -17.354 -2.784 0.594 1.00 0.00 O ATOM 15 OE2 GLU A 1 -16.938 -3.166 -1.638 1.00 0.00 O ATOM 0 H1 GLU A 1 -14.573 -2.650 -1.494 1.00 0.00 H new ATOM 0 H2 GLU A 1 -12.924 -2.298 -1.299 1.00 0.00 H new ATOM 0 H3 GLU A 1 -13.957 -2.297 0.048 1.00 0.00 H new ATOM 0 HA GLU A 1 -14.354 -0.413 -2.235 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -15.294 -0.685 0.665 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -15.558 0.763 -0.286 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -17.611 -0.301 -0.399 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -16.867 -0.752 -1.921 1.00 0.00 H new ATOM 23 N SER A 2 -13.199 1.549 -0.488 1.00 0.00 N ATOM 24 CA SER A 2 -12.171 2.566 -0.120 1.00 0.00 C ATOM 25 C SER A 2 -11.129 2.090 0.911 1.00 0.00 C ATOM 26 O SER A 2 -9.936 2.340 0.739 1.00 0.00 O ATOM 27 CB SER A 2 -12.887 3.835 0.356 1.00 0.00 C ATOM 28 OG SER A 2 -12.017 4.961 0.348 1.00 0.00 O ATOM 0 H SER A 2 -14.152 1.903 -0.406 1.00 0.00 H new ATOM 0 HA SER A 2 -11.584 2.765 -1.017 1.00 0.00 H new ATOM 0 HB2 SER A 2 -13.745 4.033 -0.287 1.00 0.00 H new ATOM 0 HB3 SER A 2 -13.273 3.680 1.363 1.00 0.00 H new ATOM 0 HG SER A 2 -12.505 5.753 0.655 1.00 0.00 H new ATOM 34 N ALA A 3 -11.611 1.421 1.973 1.00 0.00 N ATOM 35 CA ALA A 3 -10.725 0.840 3.023 1.00 0.00 C ATOM 36 C ALA A 3 -9.997 -0.517 2.720 1.00 0.00 C ATOM 37 O ALA A 3 -9.452 -1.205 3.587 1.00 0.00 O ATOM 38 CB ALA A 3 -11.515 0.775 4.327 1.00 0.00 C ATOM 0 H ALA A 3 -12.606 1.264 2.136 1.00 0.00 H new ATOM 0 HA ALA A 3 -9.875 1.520 3.079 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -10.888 0.353 5.112 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -11.828 1.779 4.613 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -12.395 0.147 4.188 1.00 0.00 H new ATOM 44 N LYS A 4 -10.022 -0.833 1.434 1.00 0.00 N ATOM 45 CA LYS A 4 -9.398 -1.981 0.746 1.00 0.00 C ATOM 46 C LYS A 4 -8.911 -1.608 -0.717 1.00 0.00 C ATOM 47 O LYS A 4 -8.739 -2.453 -1.598 1.00 0.00 O ATOM 48 CB LYS A 4 -10.335 -3.209 0.823 1.00 0.00 C ATOM 49 CG LYS A 4 -9.710 -4.602 0.572 1.00 0.00 C ATOM 50 CD LYS A 4 -8.560 -5.032 1.510 1.00 0.00 C ATOM 51 CE LYS A 4 -8.953 -5.165 2.995 1.00 0.00 C ATOM 52 NZ LYS A 4 -7.821 -5.633 3.814 1.00 0.00 N ATOM 0 H LYS A 4 -10.525 -0.243 0.772 1.00 0.00 H new ATOM 0 HA LYS A 4 -8.480 -2.259 1.263 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -10.795 -3.220 1.811 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -11.138 -3.065 0.100 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -10.502 -5.347 0.643 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -9.339 -4.628 -0.453 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -8.167 -5.989 1.165 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -7.751 -4.306 1.426 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -9.299 -4.201 3.368 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -9.785 -5.862 3.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -8.120 -5.711 4.807 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -7.507 -6.564 3.473 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -7.036 -4.955 3.741 1.00 0.00 H new ATOM 65 N HIS A 5 -8.703 -0.299 -0.919 1.00 0.00 N ATOM 66 CA HIS A 5 -8.194 0.385 -2.126 1.00 0.00 C ATOM 67 C HIS A 5 -7.066 1.324 -1.607 1.00 0.00 C ATOM 68 O HIS A 5 -5.980 1.324 -2.190 1.00 0.00 O ATOM 69 CB HIS A 5 -9.255 1.127 -2.975 1.00 0.00 C ATOM 70 CG HIS A 5 -10.163 0.248 -3.833 1.00 0.00 C ATOM 71 ND1 HIS A 5 -11.453 0.624 -4.201 1.00 0.00 N ATOM 72 CD2 HIS A 5 -9.787 -0.937 -4.493 1.00 0.00 C ATOM 73 CE1 HIS A 5 -11.744 -0.409 -5.057 1.00 0.00 C ATOM 74 NE2 HIS A 5 -10.817 -1.387 -5.295 1.00 0.00 N ATOM 0 H HIS A 5 -8.903 0.372 -0.178 1.00 0.00 H new ATOM 0 HA HIS A 5 -7.831 -0.352 -2.842 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -9.881 1.715 -2.304 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -8.740 1.830 -3.629 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -8.829 -1.425 -4.387 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -12.707 -0.450 -5.544 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -10.871 -2.212 -5.893 1.00 0.00 H new ATOM 82 N MET A 6 -7.315 2.149 -0.555 1.00 0.00 N ATOM 83 CA MET A 6 -6.311 3.030 0.077 1.00 0.00 C ATOM 84 C MET A 6 -5.394 2.079 0.879 1.00 0.00 C ATOM 85 O MET A 6 -4.192 2.139 0.662 1.00 0.00 O ATOM 86 CB MET A 6 -6.923 4.176 0.926 1.00 0.00 C ATOM 87 CG MET A 6 -8.069 4.951 0.251 1.00 0.00 C ATOM 88 SD MET A 6 -7.988 6.720 0.636 1.00 0.00 S ATOM 89 CE MET A 6 -6.799 7.304 -0.591 1.00 0.00 C ATOM 0 H MET A 6 -8.235 2.217 -0.120 1.00 0.00 H new ATOM 0 HA MET A 6 -5.747 3.585 -0.672 1.00 0.00 H new ATOM 0 HB2 MET A 6 -7.291 3.756 1.862 1.00 0.00 H new ATOM 0 HB3 MET A 6 -6.131 4.880 1.182 1.00 0.00 H new ATOM 0 HG2 MET A 6 -8.019 4.809 -0.829 1.00 0.00 H new ATOM 0 HG3 MET A 6 -9.027 4.549 0.582 1.00 0.00 H new ATOM 0 HE1 MET A 6 -6.651 8.377 -0.472 1.00 0.00 H new ATOM 0 HE2 MET A 6 -5.849 6.789 -0.451 1.00 0.00 H new ATOM 0 HE3 MET A 6 -7.178 7.099 -1.592 1.00 0.00 H new ATOM 99 N PHE A 7 -5.933 1.200 1.756 1.00 0.00 N ATOM 100 CA PHE A 7 -5.151 0.197 2.517 1.00 0.00 C ATOM 101 C PHE A 7 -4.419 -0.808 1.576 1.00 0.00 C ATOM 102 O PHE A 7 -3.324 -1.255 1.922 1.00 0.00 O ATOM 103 CB PHE A 7 -6.104 -0.531 3.490 1.00 0.00 C ATOM 104 CG PHE A 7 -6.298 0.173 4.834 1.00 0.00 C ATOM 105 CD1 PHE A 7 -5.439 -0.102 5.902 1.00 0.00 C ATOM 106 CD2 PHE A 7 -7.315 1.120 4.992 1.00 0.00 C ATOM 107 CE1 PHE A 7 -5.596 0.565 7.112 1.00 0.00 C ATOM 108 CE2 PHE A 7 -7.471 1.784 6.202 1.00 0.00 C ATOM 109 CZ PHE A 7 -6.612 1.508 7.265 1.00 0.00 C ATOM 0 H PHE A 7 -6.932 1.167 1.957 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.369 0.706 3.081 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -7.076 -0.644 3.010 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.720 -1.535 3.672 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.653 -0.833 5.787 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -7.982 1.336 4.170 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -4.930 0.352 7.935 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -8.258 2.514 6.319 1.00 0.00 H new ATOM 0 HZ PHE A 7 -6.733 2.024 8.206 1.00 0.00 H new ATOM 119 N ASP A 8 -5.021 -1.163 0.412 1.00 0.00 N ATOM 120 CA ASP A 8 -4.382 -2.065 -0.594 1.00 0.00 C ATOM 121 C ASP A 8 -3.118 -1.359 -1.181 1.00 0.00 C ATOM 122 O ASP A 8 -2.043 -1.963 -1.222 1.00 0.00 O ATOM 123 CB ASP A 8 -5.406 -2.401 -1.703 1.00 0.00 C ATOM 124 CG ASP A 8 -5.013 -3.563 -2.625 1.00 0.00 C ATOM 125 OD1 ASP A 8 -5.267 -4.741 -2.377 1.00 0.00 O ATOM 126 OD2 ASP A 8 -4.350 -3.133 -3.747 1.00 0.00 O ATOM 0 H ASP A 8 -5.950 -0.840 0.142 1.00 0.00 H new ATOM 0 HA ASP A 8 -4.069 -2.999 -0.126 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -6.361 -2.638 -1.234 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -5.562 -1.511 -2.313 1.00 0.00 H new ATOM 132 N ARG A 9 -3.280 -0.079 -1.610 1.00 0.00 N ATOM 133 CA ARG A 9 -2.178 0.765 -2.137 1.00 0.00 C ATOM 134 C ARG A 9 -1.123 1.008 -1.039 1.00 0.00 C ATOM 135 O ARG A 9 0.028 0.620 -1.228 1.00 0.00 O ATOM 136 CB ARG A 9 -2.688 2.096 -2.733 1.00 0.00 C ATOM 137 CG ARG A 9 -3.408 1.956 -4.093 1.00 0.00 C ATOM 138 CD ARG A 9 -4.055 3.272 -4.567 1.00 0.00 C ATOM 139 NE ARG A 9 -4.735 3.089 -5.872 1.00 0.00 N ATOM 140 CZ ARG A 9 -5.398 4.059 -6.531 1.00 0.00 C ATOM 141 NH1 ARG A 9 -5.524 5.309 -6.086 1.00 0.00 N ATOM 142 NH2 ARG A 9 -5.958 3.754 -7.687 1.00 0.00 N ATOM 0 H ARG A 9 -4.182 0.396 -1.599 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.710 0.222 -2.958 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.371 2.560 -2.021 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.843 2.774 -2.852 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.694 1.617 -4.843 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.176 1.187 -4.014 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.774 3.617 -3.823 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.292 4.045 -4.656 1.00 0.00 H new ATOM 0 HE ARG A 9 -4.698 2.164 -6.301 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -5.104 5.578 -5.196 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -6.040 5.996 -6.635 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -5.882 2.806 -8.056 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -6.467 4.466 -8.211 1.00 0.00 H new ATOM 155 N ILE A 10 -1.516 1.588 0.111 1.00 0.00 N ATOM 156 CA ILE A 10 -0.626 1.831 1.295 1.00 0.00 C ATOM 157 C ILE A 10 0.231 0.577 1.680 1.00 0.00 C ATOM 158 O ILE A 10 1.429 0.699 1.952 1.00 0.00 O ATOM 159 CB ILE A 10 -1.560 2.391 2.412 1.00 0.00 C ATOM 160 CG1 ILE A 10 -1.993 3.846 2.085 1.00 0.00 C ATOM 161 CG2 ILE A 10 -1.056 2.264 3.860 1.00 0.00 C ATOM 162 CD1 ILE A 10 -3.227 4.339 2.835 1.00 0.00 C ATOM 0 H ILE A 10 -2.472 1.911 0.260 1.00 0.00 H new ATOM 0 HA ILE A 10 0.155 2.562 1.086 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.426 1.729 2.392 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.161 4.515 2.307 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.184 3.920 1.014 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.794 2.689 4.541 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.903 1.212 4.101 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.113 2.801 3.966 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.448 5.364 2.538 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.077 3.701 2.596 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.038 4.305 3.908 1.00 0.00 H new ATOM 174 N GLY A 11 -0.422 -0.601 1.676 1.00 0.00 N ATOM 175 CA GLY A 11 0.220 -1.906 1.944 1.00 0.00 C ATOM 176 C GLY A 11 1.371 -2.336 0.995 1.00 0.00 C ATOM 177 O GLY A 11 2.133 -3.237 1.344 1.00 0.00 O ATOM 0 H GLY A 11 -1.421 -0.676 1.485 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.609 -1.889 2.962 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.551 -2.676 1.911 1.00 0.00 H new ATOM 181 N LYS A 12 1.411 -1.759 -0.218 1.00 0.00 N ATOM 182 CA LYS A 12 2.462 -1.975 -1.243 1.00 0.00 C ATOM 183 C LYS A 12 2.845 -0.660 -2.012 1.00 0.00 C ATOM 184 O LYS A 12 3.105 -0.663 -3.219 1.00 0.00 O ATOM 185 CB LYS A 12 2.183 -3.217 -2.137 1.00 0.00 C ATOM 186 CG LYS A 12 0.918 -3.154 -3.031 1.00 0.00 C ATOM 187 CD LYS A 12 0.677 -4.407 -3.905 1.00 0.00 C ATOM 188 CE LYS A 12 1.681 -4.666 -5.049 1.00 0.00 C ATOM 189 NZ LYS A 12 1.629 -3.648 -6.116 1.00 0.00 N ATOM 0 H LYS A 12 0.691 -1.106 -0.528 1.00 0.00 H new ATOM 0 HA LYS A 12 3.377 -2.237 -0.712 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.048 -3.376 -2.781 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.101 -4.091 -1.491 1.00 0.00 H new ATOM 0 HG2 LYS A 12 0.047 -3.000 -2.394 1.00 0.00 H new ATOM 0 HG3 LYS A 12 0.994 -2.283 -3.682 1.00 0.00 H new ATOM 0 HD2 LYS A 12 0.674 -5.280 -3.252 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -0.320 -4.331 -4.340 1.00 0.00 H new ATOM 0 HE2 LYS A 12 2.690 -4.698 -4.637 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.482 -5.646 -5.482 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 2.326 -3.880 -6.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 0.677 -3.632 -6.534 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 1.847 -2.713 -5.715 1.00 0.00 H new ATOM 202 N ASP A 13 2.933 0.457 -1.260 1.00 0.00 N ATOM 203 CA ASP A 13 3.329 1.802 -1.734 1.00 0.00 C ATOM 204 C ASP A 13 4.376 2.216 -0.717 1.00 0.00 C ATOM 205 O ASP A 13 5.512 2.439 -1.132 1.00 0.00 O ATOM 206 CB ASP A 13 2.160 2.772 -1.907 1.00 0.00 C ATOM 207 CG ASP A 13 2.457 4.006 -2.764 1.00 0.00 C ATOM 208 OD1 ASP A 13 2.861 5.072 -2.300 1.00 0.00 O ATOM 209 OD2 ASP A 13 2.226 3.779 -4.097 1.00 0.00 O ATOM 0 H ASP A 13 2.721 0.447 -0.262 1.00 0.00 H new ATOM 0 HA ASP A 13 3.725 1.804 -2.750 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.324 2.233 -2.353 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.835 3.104 -0.921 1.00 0.00 H new ATOM 215 N VAL A 14 3.998 2.416 0.563 1.00 0.00 N ATOM 216 CA VAL A 14 5.009 2.733 1.612 1.00 0.00 C ATOM 217 C VAL A 14 5.315 1.470 2.498 1.00 0.00 C ATOM 218 O VAL A 14 5.396 1.432 3.728 1.00 0.00 O ATOM 219 CB VAL A 14 4.758 4.056 2.346 1.00 0.00 C ATOM 220 CG1 VAL A 14 4.751 5.214 1.336 1.00 0.00 C ATOM 221 CG2 VAL A 14 3.483 4.030 3.207 1.00 0.00 C ATOM 0 H VAL A 14 3.035 2.368 0.895 1.00 0.00 H new ATOM 0 HA VAL A 14 5.954 2.956 1.118 1.00 0.00 H new ATOM 0 HB VAL A 14 5.576 4.210 3.050 1.00 0.00 H new ATOM 0 HG11 VAL A 14 4.572 6.153 1.860 1.00 0.00 H new ATOM 0 HG12 VAL A 14 5.714 5.260 0.828 1.00 0.00 H new ATOM 0 HG13 VAL A 14 3.961 5.052 0.602 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.358 4.993 3.702 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.619 3.834 2.572 1.00 0.00 H new ATOM 0 HG23 VAL A 14 3.567 3.245 3.958 1.00 0.00 H new ATOM 231 N TYR A 15 5.550 0.466 1.673 1.00 0.00 N ATOM 232 CA TYR A 15 5.937 -0.919 1.946 1.00 0.00 C ATOM 233 C TYR A 15 6.881 -1.250 0.760 1.00 0.00 C ATOM 234 O TYR A 15 7.943 -1.828 1.002 1.00 0.00 O ATOM 235 CB TYR A 15 4.749 -1.864 2.164 1.00 0.00 C ATOM 236 CG TYR A 15 5.165 -3.312 2.448 1.00 0.00 C ATOM 237 CD1 TYR A 15 5.603 -3.667 3.726 1.00 0.00 C ATOM 238 CD2 TYR A 15 5.167 -4.268 1.426 1.00 0.00 C ATOM 239 CE1 TYR A 15 5.997 -4.974 3.994 1.00 0.00 C ATOM 240 CE2 TYR A 15 5.558 -5.576 1.697 1.00 0.00 C ATOM 241 CZ TYR A 15 5.960 -5.934 2.984 1.00 0.00 C ATOM 242 OH TYR A 15 6.367 -7.219 3.243 1.00 0.00 O ATOM 0 H TYR A 15 5.465 0.615 0.668 1.00 0.00 H new ATOM 0 HA TYR A 15 6.445 -1.057 2.900 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.150 -1.496 2.997 1.00 0.00 H new ATOM 0 HB3 TYR A 15 4.112 -1.844 1.280 1.00 0.00 H new ATOM 0 HD1 TYR A 15 5.636 -2.924 4.509 1.00 0.00 H new ATOM 0 HD2 TYR A 15 4.865 -3.991 0.427 1.00 0.00 H new ATOM 0 HE1 TYR A 15 6.332 -5.245 4.985 1.00 0.00 H new ATOM 0 HE2 TYR A 15 5.550 -6.315 0.910 1.00 0.00 H new ATOM 0 HH TYR A 15 6.277 -7.761 2.431 1.00 0.00 H new ATOM 252 N ASP A 16 6.487 -0.970 -0.512 1.00 0.00 N ATOM 253 CA ASP A 16 7.378 -1.192 -1.666 1.00 0.00 C ATOM 254 C ASP A 16 8.446 -0.058 -1.716 1.00 0.00 C ATOM 255 O ASP A 16 9.591 -0.366 -2.051 1.00 0.00 O ATOM 256 CB ASP A 16 6.582 -1.449 -2.951 1.00 0.00 C ATOM 257 CG ASP A 16 7.403 -2.005 -4.121 1.00 0.00 C ATOM 258 OD1 ASP A 16 7.598 -3.207 -4.300 1.00 0.00 O ATOM 259 OD2 ASP A 16 7.892 -1.013 -4.933 1.00 0.00 O ATOM 0 H ASP A 16 5.570 -0.596 -0.754 1.00 0.00 H new ATOM 0 HA ASP A 16 7.947 -2.115 -1.552 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.776 -2.148 -2.728 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.116 -0.515 -3.265 1.00 0.00 H new ATOM 265 N LYS A 17 8.108 1.220 -1.397 1.00 0.00 N ATOM 266 CA LYS A 17 9.099 2.320 -1.355 1.00 0.00 C ATOM 267 C LYS A 17 10.106 2.120 -0.158 1.00 0.00 C ATOM 268 O LYS A 17 11.237 2.606 -0.256 1.00 0.00 O ATOM 269 CB LYS A 17 8.356 3.682 -1.297 1.00 0.00 C ATOM 270 CG LYS A 17 9.236 4.938 -1.499 1.00 0.00 C ATOM 271 CD LYS A 17 8.487 6.281 -1.356 1.00 0.00 C ATOM 272 CE LYS A 17 7.481 6.587 -2.485 1.00 0.00 C ATOM 273 NZ LYS A 17 6.849 7.905 -2.300 1.00 0.00 N ATOM 0 H LYS A 17 7.158 1.510 -1.166 1.00 0.00 H new ATOM 0 HA LYS A 17 9.701 2.311 -2.264 1.00 0.00 H new ATOM 0 HB2 LYS A 17 7.576 3.682 -2.058 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.858 3.762 -0.331 1.00 0.00 H new ATOM 0 HG2 LYS A 17 10.051 4.914 -0.776 1.00 0.00 H new ATOM 0 HG3 LYS A 17 9.687 4.893 -2.490 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.955 6.284 -0.405 1.00 0.00 H new ATOM 0 HD3 LYS A 17 9.220 7.087 -1.314 1.00 0.00 H new ATOM 0 HE2 LYS A 17 7.992 6.559 -3.447 1.00 0.00 H new ATOM 0 HE3 LYS A 17 6.713 5.814 -2.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 6.178 8.080 -3.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.341 7.922 -1.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 7.581 8.644 -2.301 1.00 0.00 H new ATOM 286 N VAL A 18 9.717 1.412 0.943 1.00 0.00 N ATOM 287 CA VAL A 18 10.591 1.122 2.097 1.00 0.00 C ATOM 288 C VAL A 18 11.563 -0.042 1.791 1.00 0.00 C ATOM 289 O VAL A 18 12.777 0.108 1.966 1.00 0.00 O ATOM 290 CB VAL A 18 9.832 0.994 3.454 1.00 0.00 C ATOM 291 CG1 VAL A 18 8.760 2.077 3.713 1.00 0.00 C ATOM 292 CG2 VAL A 18 9.260 -0.381 3.843 1.00 0.00 C ATOM 0 H VAL A 18 8.778 1.028 1.045 1.00 0.00 H new ATOM 0 HA VAL A 18 11.213 2.004 2.249 1.00 0.00 H new ATOM 0 HB VAL A 18 10.683 1.157 4.115 1.00 0.00 H new ATOM 0 HG11 VAL A 18 8.290 1.900 4.681 1.00 0.00 H new ATOM 0 HG12 VAL A 18 9.229 3.061 3.712 1.00 0.00 H new ATOM 0 HG13 VAL A 18 8.003 2.035 2.929 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.763 -0.308 4.810 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.542 -0.703 3.089 1.00 0.00 H new ATOM 0 HG23 VAL A 18 10.070 -1.108 3.906 1.00 0.00 H new ATOM 302 N LYS A 19 11.012 -1.184 1.337 1.00 0.00 N ATOM 303 CA LYS A 19 11.819 -2.370 0.940 1.00 0.00 C ATOM 304 C LYS A 19 12.787 -2.114 -0.278 1.00 0.00 C ATOM 305 O LYS A 19 13.680 -2.930 -0.522 1.00 0.00 O ATOM 306 CB LYS A 19 10.889 -3.581 0.659 1.00 0.00 C ATOM 307 CG LYS A 19 10.232 -4.195 1.918 1.00 0.00 C ATOM 308 CD LYS A 19 9.258 -5.356 1.643 1.00 0.00 C ATOM 309 CE LYS A 19 9.908 -6.650 1.115 1.00 0.00 C ATOM 310 NZ LYS A 19 8.909 -7.720 0.941 1.00 0.00 N ATOM 0 H LYS A 19 10.006 -1.317 1.233 1.00 0.00 H new ATOM 0 HA LYS A 19 12.469 -2.591 1.787 1.00 0.00 H new ATOM 0 HB2 LYS A 19 10.103 -3.267 -0.028 1.00 0.00 H new ATOM 0 HB3 LYS A 19 11.465 -4.355 0.152 1.00 0.00 H new ATOM 0 HG2 LYS A 19 11.019 -4.550 2.583 1.00 0.00 H new ATOM 0 HG3 LYS A 19 9.696 -3.409 2.450 1.00 0.00 H new ATOM 0 HD2 LYS A 19 8.724 -5.587 2.565 1.00 0.00 H new ATOM 0 HD3 LYS A 19 8.514 -5.021 0.920 1.00 0.00 H new ATOM 0 HE2 LYS A 19 10.399 -6.450 0.163 1.00 0.00 H new ATOM 0 HE3 LYS A 19 10.681 -6.981 1.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 9.377 -8.578 0.585 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 8.458 -7.926 1.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 8.186 -7.412 0.260 1.00 0.00 H new