USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 261 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: X 11 LYS NZ :NH3+ -178:sc= 0 (180deg=0) USER MOD Set 1.2: X 15 LYS NZ :NH3+ 169:sc= -0.627 (180deg=-0.845) USER MOD Single : X 1 ALA N :NH3+ -124:sc= 0.102 (180deg=-1.63!) USER MOD Single : X 3 LYS NZ :NH3+ -158:sc= -0.0964 (180deg=-0.564) USER MOD Single : X 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 8 LYS NZ :NH3+ 152:sc= -0.229 (180deg=-1.1) USER MOD Single : X 9 LYS NZ :NH3+ -161:sc= -0.0379 (180deg=-0.472) USER MOD Single : X 12 ASN : amide:sc= -5.49! C(o=-5.5!,f=-1.3!) USER MOD Single : X 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 17 LYS NZ :NH3+ 149:sc= -0.0911 (180deg=-1.01) USER MOD Single : X 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA X 1 62.216 14.488 -5.866 1.00 0.00 N ATOM 2 CA ALA X 1 63.253 14.282 -4.861 1.00 0.00 C ATOM 3 C ALA X 1 63.966 12.954 -5.095 1.00 0.00 C ATOM 4 O ALA X 1 63.840 12.349 -6.160 1.00 0.00 O ATOM 5 CB ALA X 1 62.635 14.299 -3.472 1.00 0.00 C ATOM 0 H1 ALA X 1 62.380 15.391 -6.354 1.00 0.00 H new ATOM 0 H2 ALA X 1 62.243 13.711 -6.557 1.00 0.00 H new ATOM 0 H3 ALA X 1 61.284 14.508 -5.404 1.00 0.00 H new ATOM 0 HA ALA X 1 63.982 15.088 -4.941 1.00 0.00 H new ATOM 0 HB1 ALA X 1 63.414 14.145 -2.725 1.00 0.00 H new ATOM 0 HB2 ALA X 1 62.153 15.261 -3.300 1.00 0.00 H new ATOM 0 HB3 ALA X 1 61.894 13.503 -3.394 1.00 0.00 H new ATOM 13 N TRP X 2 64.714 12.504 -4.090 1.00 0.00 N ATOM 14 CA TRP X 2 65.444 11.243 -4.194 1.00 0.00 C ATOM 15 C TRP X 2 64.503 10.064 -3.970 1.00 0.00 C ATOM 16 O TRP X 2 64.112 9.382 -4.918 1.00 0.00 O ATOM 17 CB TRP X 2 66.568 11.209 -3.156 1.00 0.00 C ATOM 18 CG TRP X 2 67.580 12.260 -3.486 1.00 0.00 C ATOM 19 CD1 TRP X 2 67.678 13.463 -2.873 1.00 0.00 C ATOM 20 CD2 TRP X 2 68.632 12.224 -4.493 1.00 0.00 C ATOM 21 NE1 TRP X 2 68.726 14.172 -3.437 1.00 0.00 N ATOM 22 CE2 TRP X 2 69.347 13.456 -4.440 1.00 0.00 C ATOM 23 CE3 TRP X 2 69.037 11.253 -5.443 1.00 0.00 C ATOM 24 CZ2 TRP X 2 70.428 13.716 -5.300 1.00 0.00 C ATOM 25 CZ3 TRP X 2 70.125 11.511 -6.312 1.00 0.00 C ATOM 26 CH2 TRP X 2 70.818 12.740 -6.240 1.00 0.00 C ATOM 0 H TRP X 2 64.830 12.990 -3.201 1.00 0.00 H new ATOM 0 HA TRP X 2 65.871 11.167 -5.194 1.00 0.00 H new ATOM 0 HB2 TRP X 2 66.162 11.379 -2.159 1.00 0.00 H new ATOM 0 HB3 TRP X 2 67.039 10.226 -3.145 1.00 0.00 H new ATOM 0 HD1 TRP X 2 67.042 13.813 -2.074 1.00 0.00 H new ATOM 0 HE1 TRP X 2 69.005 15.109 -3.146 1.00 0.00 H new ATOM 0 HE3 TRP X 2 68.513 10.311 -5.504 1.00 0.00 H new ATOM 0 HZ2 TRP X 2 70.956 14.656 -5.241 1.00 0.00 H new ATOM 0 HZ3 TRP X 2 70.426 10.765 -7.033 1.00 0.00 H new ATOM 0 HH2 TRP X 2 71.647 12.932 -6.905 1.00 0.00 H new ATOM 37 N LYS X 3 64.141 9.829 -2.711 1.00 0.00 N ATOM 38 CA LYS X 3 63.243 8.729 -2.371 1.00 0.00 C ATOM 39 C LYS X 3 61.794 9.115 -2.653 1.00 0.00 C ATOM 40 O LYS X 3 60.946 8.253 -2.886 1.00 0.00 O ATOM 41 CB LYS X 3 63.394 8.370 -0.892 1.00 0.00 C ATOM 42 CG LYS X 3 64.791 7.797 -0.645 1.00 0.00 C ATOM 43 CD LYS X 3 65.021 7.643 0.859 1.00 0.00 C ATOM 44 CE LYS X 3 66.348 6.924 1.103 1.00 0.00 C ATOM 45 NZ LYS X 3 66.248 5.517 0.621 1.00 0.00 N ATOM 0 H LYS X 3 64.454 10.382 -1.913 1.00 0.00 H new ATOM 0 HA LYS X 3 63.506 7.867 -2.984 1.00 0.00 H new ATOM 0 HB2 LYS X 3 63.238 9.255 -0.275 1.00 0.00 H new ATOM 0 HB3 LYS X 3 62.635 7.642 -0.604 1.00 0.00 H new ATOM 0 HG2 LYS X 3 64.892 6.831 -1.140 1.00 0.00 H new ATOM 0 HG3 LYS X 3 65.547 8.455 -1.074 1.00 0.00 H new ATOM 0 HD2 LYS X 3 65.033 8.622 1.338 1.00 0.00 H new ATOM 0 HD3 LYS X 3 64.202 7.079 1.307 1.00 0.00 H new ATOM 0 HE2 LYS X 3 67.155 7.441 0.583 1.00 0.00 H new ATOM 0 HE3 LYS X 3 66.592 6.939 2.165 1.00 0.00 H new ATOM 0 HZ1 LYS X 3 66.965 4.935 1.098 1.00 0.00 H new ATOM 0 HZ2 LYS X 3 65.301 5.144 0.834 1.00 0.00 H new ATOM 0 HZ3 LYS X 3 66.408 5.490 -0.406 1.00 0.00 H new ATOM 59 N GLU X 4 61.518 10.415 -2.626 1.00 0.00 N ATOM 60 CA GLU X 4 60.167 10.907 -2.876 1.00 0.00 C ATOM 61 C GLU X 4 59.174 10.245 -1.925 1.00 0.00 C ATOM 62 O GLU X 4 58.018 10.018 -2.279 1.00 0.00 O ATOM 63 CB GLU X 4 59.763 10.620 -4.324 1.00 0.00 C ATOM 64 CG GLU X 4 60.774 11.267 -5.273 1.00 0.00 C ATOM 65 CD GLU X 4 60.467 10.846 -6.710 1.00 0.00 C ATOM 66 OE1 GLU X 4 60.280 11.722 -7.537 1.00 0.00 O ATOM 67 OE2 GLU X 4 60.425 9.652 -6.961 1.00 0.00 O ATOM 0 H GLU X 4 62.207 11.143 -2.435 1.00 0.00 H new ATOM 0 HA GLU X 4 60.155 11.984 -2.706 1.00 0.00 H new ATOM 0 HB2 GLU X 4 59.724 9.544 -4.496 1.00 0.00 H new ATOM 0 HB3 GLU X 4 58.764 11.010 -4.518 1.00 0.00 H new ATOM 0 HG2 GLU X 4 60.730 12.352 -5.184 1.00 0.00 H new ATOM 0 HG3 GLU X 4 61.786 10.966 -5.003 1.00 0.00 H new ATOM 74 N LYS X 5 59.635 9.944 -0.715 1.00 0.00 N ATOM 75 CA LYS X 5 58.785 9.313 0.284 1.00 0.00 C ATOM 76 C LYS X 5 58.103 8.084 -0.300 1.00 0.00 C ATOM 77 O LYS X 5 57.091 7.619 0.223 1.00 0.00 O ATOM 78 CB LYS X 5 57.723 10.307 0.757 1.00 0.00 C ATOM 79 CG LYS X 5 58.368 11.662 1.075 1.00 0.00 C ATOM 80 CD LYS X 5 59.439 11.499 2.166 1.00 0.00 C ATOM 81 CE LYS X 5 59.776 12.867 2.769 1.00 0.00 C ATOM 82 NZ LYS X 5 60.803 12.698 3.836 1.00 0.00 N ATOM 0 H LYS X 5 60.589 10.127 -0.405 1.00 0.00 H new ATOM 0 HA LYS X 5 59.404 9.007 1.127 1.00 0.00 H new ATOM 0 HB2 LYS X 5 56.962 10.431 -0.013 1.00 0.00 H new ATOM 0 HB3 LYS X 5 57.220 9.919 1.643 1.00 0.00 H new ATOM 0 HG2 LYS X 5 58.817 12.079 0.174 1.00 0.00 H new ATOM 0 HG3 LYS X 5 57.605 12.367 1.407 1.00 0.00 H new ATOM 0 HD2 LYS X 5 59.079 10.827 2.945 1.00 0.00 H new ATOM 0 HD3 LYS X 5 60.336 11.046 1.744 1.00 0.00 H new ATOM 0 HE2 LYS X 5 60.148 13.537 1.994 1.00 0.00 H new ATOM 0 HE3 LYS X 5 58.878 13.326 3.183 1.00 0.00 H new ATOM 0 HZ1 LYS X 5 61.033 13.625 4.246 1.00 0.00 H new ATOM 0 HZ2 LYS X 5 60.432 12.073 4.579 1.00 0.00 H new ATOM 0 HZ3 LYS X 5 61.662 12.278 3.428 1.00 0.00 H new ATOM 96 N ILE X 6 58.649 7.573 -1.400 1.00 0.00 N ATOM 97 CA ILE X 6 58.062 6.411 -2.054 1.00 0.00 C ATOM 98 C ILE X 6 56.576 6.671 -2.287 1.00 0.00 C ATOM 99 O ILE X 6 55.737 5.800 -2.060 1.00 0.00 O ATOM 100 CB ILE X 6 58.237 5.138 -1.192 1.00 0.00 C ATOM 101 CG1 ILE X 6 59.647 5.134 -0.585 1.00 0.00 C ATOM 102 CG2 ILE X 6 58.043 3.885 -2.059 1.00 0.00 C ATOM 103 CD1 ILE X 6 59.882 3.835 0.195 1.00 0.00 C ATOM 0 H ILE X 6 59.486 7.941 -1.852 1.00 0.00 H new ATOM 0 HA ILE X 6 58.571 6.249 -3.004 1.00 0.00 H new ATOM 0 HB ILE X 6 57.492 5.133 -0.396 1.00 0.00 H new ATOM 0 HG12 ILE X 6 60.392 5.233 -1.375 1.00 0.00 H new ATOM 0 HG13 ILE X 6 59.769 5.992 0.077 1.00 0.00 H new ATOM 0 HG21 ILE X 6 58.168 2.994 -1.444 1.00 0.00 H new ATOM 0 HG22 ILE X 6 57.041 3.892 -2.489 1.00 0.00 H new ATOM 0 HG23 ILE X 6 58.782 3.879 -2.860 1.00 0.00 H new ATOM 0 HD11 ILE X 6 60.885 3.843 0.621 1.00 0.00 H new ATOM 0 HD12 ILE X 6 59.148 3.754 0.997 1.00 0.00 H new ATOM 0 HD13 ILE X 6 59.780 2.983 -0.478 1.00 0.00 H new ATOM 115 N ARG X 7 56.274 7.899 -2.709 1.00 0.00 N ATOM 116 CA ARG X 7 54.899 8.324 -2.951 1.00 0.00 C ATOM 117 C ARG X 7 54.148 8.403 -1.635 1.00 0.00 C ATOM 118 O ARG X 7 53.065 7.835 -1.501 1.00 0.00 O ATOM 119 CB ARG X 7 54.159 7.362 -3.895 1.00 0.00 C ATOM 120 CG ARG X 7 55.030 7.030 -5.117 1.00 0.00 C ATOM 121 CD ARG X 7 55.504 8.320 -5.794 1.00 0.00 C ATOM 122 NE ARG X 7 55.976 8.007 -7.172 1.00 0.00 N ATOM 123 CZ ARG X 7 56.651 8.894 -7.850 1.00 0.00 C ATOM 124 NH1 ARG X 7 57.945 8.776 -7.972 1.00 0.00 N ATOM 125 NH2 ARG X 7 56.032 9.899 -8.407 1.00 0.00 N ATOM 0 H ARG X 7 56.971 8.621 -2.891 1.00 0.00 H new ATOM 0 HA ARG X 7 54.938 9.304 -3.426 1.00 0.00 H new ATOM 0 HB2 ARG X 7 53.904 6.445 -3.363 1.00 0.00 H new ATOM 0 HB3 ARG X 7 53.221 7.812 -4.221 1.00 0.00 H new ATOM 0 HG2 ARG X 7 55.890 6.435 -4.809 1.00 0.00 H new ATOM 0 HG3 ARG X 7 54.462 6.427 -5.825 1.00 0.00 H new ATOM 0 HD2 ARG X 7 54.691 9.045 -5.831 1.00 0.00 H new ATOM 0 HD3 ARG X 7 56.309 8.774 -5.216 1.00 0.00 H new ATOM 0 HE ARG X 7 55.771 7.098 -7.586 1.00 0.00 H new ATOM 0 HH11 ARG X 7 58.429 7.990 -7.537 1.00 0.00 H new ATOM 0 HH12 ARG X 7 58.473 9.470 -8.502 1.00 0.00 H new ATOM 0 HH21 ARG X 7 55.021 9.991 -8.312 1.00 0.00 H new ATOM 0 HH22 ARG X 7 56.560 10.593 -8.937 1.00 0.00 H new ATOM 139 N LYS X 8 54.729 9.093 -0.654 1.00 0.00 N ATOM 140 CA LYS X 8 54.081 9.205 0.642 1.00 0.00 C ATOM 141 C LYS X 8 53.909 7.855 1.271 1.00 0.00 C ATOM 142 O LYS X 8 54.696 6.935 1.046 1.00 0.00 O ATOM 143 CB LYS X 8 52.760 9.915 0.519 1.00 0.00 C ATOM 144 CG LYS X 8 52.918 11.181 -0.341 1.00 0.00 C ATOM 145 CD LYS X 8 54.012 12.089 0.246 1.00 0.00 C ATOM 146 CE LYS X 8 53.872 13.506 -0.322 1.00 0.00 C ATOM 147 NZ LYS X 8 52.564 14.081 0.097 1.00 0.00 N ATOM 0 H LYS X 8 55.627 9.571 -0.732 1.00 0.00 H new ATOM 0 HA LYS X 8 54.723 9.799 1.293 1.00 0.00 H new ATOM 0 HB2 LYS X 8 52.022 9.251 0.070 1.00 0.00 H new ATOM 0 HB3 LYS X 8 52.388 10.182 1.508 1.00 0.00 H new ATOM 0 HG2 LYS X 8 53.174 10.905 -1.364 1.00 0.00 H new ATOM 0 HG3 LYS X 8 51.972 11.721 -0.384 1.00 0.00 H new ATOM 0 HD2 LYS X 8 53.932 12.114 1.333 1.00 0.00 H new ATOM 0 HD3 LYS X 8 54.997 11.688 0.008 1.00 0.00 H new ATOM 0 HE2 LYS X 8 54.688 14.134 0.034 1.00 0.00 H new ATOM 0 HE3 LYS X 8 53.939 13.482 -1.410 1.00 0.00 H new ATOM 0 HZ1 LYS X 8 52.640 15.117 0.148 1.00 0.00 H new ATOM 0 HZ2 LYS X 8 51.833 13.821 -0.595 1.00 0.00 H new ATOM 0 HZ3 LYS X 8 52.304 13.707 1.032 1.00 0.00 H new ATOM 161 N LYS X 9 52.865 7.739 2.047 1.00 0.00 N ATOM 162 CA LYS X 9 52.547 6.516 2.708 1.00 0.00 C ATOM 163 C LYS X 9 51.121 6.626 2.974 1.00 0.00 C ATOM 164 O LYS X 9 50.707 7.125 4.017 1.00 0.00 O ATOM 165 CB LYS X 9 53.370 6.322 3.993 1.00 0.00 C ATOM 166 CG LYS X 9 53.621 7.680 4.653 1.00 0.00 C ATOM 167 CD LYS X 9 54.354 7.473 5.981 1.00 0.00 C ATOM 168 CE LYS X 9 54.593 8.828 6.649 1.00 0.00 C ATOM 169 NZ LYS X 9 55.505 9.646 5.800 1.00 0.00 N ATOM 0 H LYS X 9 52.211 8.499 2.235 1.00 0.00 H new ATOM 0 HA LYS X 9 52.788 5.640 2.106 1.00 0.00 H new ATOM 0 HB2 LYS X 9 52.839 5.665 4.681 1.00 0.00 H new ATOM 0 HB3 LYS X 9 54.319 5.839 3.760 1.00 0.00 H new ATOM 0 HG2 LYS X 9 54.214 8.313 3.993 1.00 0.00 H new ATOM 0 HG3 LYS X 9 52.675 8.194 4.823 1.00 0.00 H new ATOM 0 HD2 LYS X 9 53.766 6.831 6.637 1.00 0.00 H new ATOM 0 HD3 LYS X 9 55.304 6.968 5.809 1.00 0.00 H new ATOM 0 HE2 LYS X 9 53.646 9.348 6.790 1.00 0.00 H new ATOM 0 HE3 LYS X 9 55.029 8.686 7.638 1.00 0.00 H new ATOM 0 HZ1 LYS X 9 55.923 10.407 6.373 1.00 0.00 H new ATOM 0 HZ2 LYS X 9 56.262 9.042 5.422 1.00 0.00 H new ATOM 0 HZ3 LYS X 9 54.967 10.061 5.012 1.00 0.00 H new ATOM 183 N LEU X 10 50.348 6.290 1.947 1.00 0.00 N ATOM 184 CA LEU X 10 48.961 6.514 2.066 1.00 0.00 C ATOM 185 C LEU X 10 48.841 7.919 2.082 1.00 0.00 C ATOM 186 O LEU X 10 48.250 8.424 2.932 1.00 0.00 O ATOM 187 CB LEU X 10 48.360 5.786 3.293 1.00 0.00 C ATOM 188 CG LEU X 10 48.952 4.369 3.423 1.00 0.00 C ATOM 189 CD1 LEU X 10 48.168 3.593 4.485 1.00 0.00 C ATOM 190 CD2 LEU X 10 48.853 3.628 2.082 1.00 0.00 C ATOM 0 H LEU X 10 50.665 5.880 1.068 1.00 0.00 H new ATOM 0 HA LEU X 10 48.379 6.095 1.245 1.00 0.00 H new ATOM 0 HB2 LEU X 10 48.565 6.357 4.199 1.00 0.00 H new ATOM 0 HB3 LEU X 10 47.276 5.726 3.193 1.00 0.00 H new ATOM 0 HG LEU X 10 50.000 4.445 3.711 1.00 0.00 H new ATOM 0 HD11 LEU X 10 48.582 2.589 4.582 1.00 0.00 H new ATOM 0 HD12 LEU X 10 48.242 4.110 5.442 1.00 0.00 H new ATOM 0 HD13 LEU X 10 47.121 3.527 4.188 1.00 0.00 H new ATOM 0 HD21 LEU X 10 49.274 2.628 2.187 1.00 0.00 H new ATOM 0 HD22 LEU X 10 47.807 3.552 1.785 1.00 0.00 H new ATOM 0 HD23 LEU X 10 49.407 4.177 1.321 1.00 0.00 H new ATOM 202 N LYS X 11 49.456 8.535 1.052 1.00 0.00 N ATOM 203 CA LYS X 11 49.403 9.942 0.845 1.00 0.00 C ATOM 204 C LYS X 11 48.593 10.659 1.870 1.00 0.00 C ATOM 205 O LYS X 11 47.573 11.302 1.625 1.00 0.00 O ATOM 206 CB LYS X 11 49.108 10.283 -0.639 1.00 0.00 C ATOM 207 CG LYS X 11 50.079 9.546 -1.606 1.00 0.00 C ATOM 208 CD LYS X 11 49.451 9.361 -2.995 1.00 0.00 C ATOM 209 CE LYS X 11 50.401 8.549 -3.879 1.00 0.00 C ATOM 210 NZ LYS X 11 49.696 8.155 -5.131 1.00 0.00 N ATOM 0 H LYS X 11 50.002 8.037 0.349 1.00 0.00 H new ATOM 0 HA LYS X 11 50.397 10.353 1.021 1.00 0.00 H new ATOM 0 HB2 LYS X 11 48.080 10.009 -0.877 1.00 0.00 H new ATOM 0 HB3 LYS X 11 49.194 11.359 -0.788 1.00 0.00 H new ATOM 0 HG2 LYS X 11 51.005 10.113 -1.696 1.00 0.00 H new ATOM 0 HG3 LYS X 11 50.340 8.573 -1.190 1.00 0.00 H new ATOM 0 HD2 LYS X 11 48.492 8.850 -2.907 1.00 0.00 H new ATOM 0 HD3 LYS X 11 49.254 10.332 -3.450 1.00 0.00 H new ATOM 0 HE2 LYS X 11 51.287 9.138 -4.117 1.00 0.00 H new ATOM 0 HE3 LYS X 11 50.742 7.662 -3.346 1.00 0.00 H new ATOM 0 HZ1 LYS X 11 50.329 7.575 -5.718 1.00 0.00 H new ATOM 0 HZ2 LYS X 11 48.845 7.607 -4.892 1.00 0.00 H new ATOM 0 HZ3 LYS X 11 49.421 9.008 -5.658 1.00 0.00 H new ATOM 224 N ASN X 12 49.123 10.434 3.068 1.00 0.00 N ATOM 225 CA ASN X 12 48.551 10.929 4.303 1.00 0.00 C ATOM 226 C ASN X 12 47.529 9.898 4.772 1.00 0.00 C ATOM 227 O ASN X 12 47.452 9.535 5.945 1.00 0.00 O ATOM 228 CB ASN X 12 48.023 12.360 4.164 1.00 0.00 C ATOM 229 CG ASN X 12 49.006 13.179 3.326 1.00 0.00 C ATOM 230 OD1 ASN X 12 50.140 13.373 3.716 1.00 0.00 O ATOM 231 ND2 ASN X 12 48.618 13.670 2.181 1.00 0.00 N ATOM 0 H ASN X 12 49.977 9.893 3.204 1.00 0.00 H new ATOM 0 HA ASN X 12 49.308 11.031 5.080 1.00 0.00 H new ATOM 0 HB2 ASN X 12 47.041 12.354 3.691 1.00 0.00 H new ATOM 0 HB3 ASN X 12 47.900 12.812 5.148 1.00 0.00 H new ATOM 0 HD21 ASN X 12 49.267 14.216 1.614 1.00 0.00 H new ATOM 0 HD22 ASN X 12 47.666 13.508 1.853 1.00 0.00 H new ATOM 238 N GLU X 13 46.890 9.323 3.759 1.00 0.00 N ATOM 239 CA GLU X 13 46.000 8.186 3.878 1.00 0.00 C ATOM 240 C GLU X 13 45.697 7.661 2.438 1.00 0.00 C ATOM 241 O GLU X 13 44.790 6.853 2.303 1.00 0.00 O ATOM 242 CB GLU X 13 44.699 8.447 4.700 1.00 0.00 C ATOM 243 CG GLU X 13 44.601 7.476 5.892 1.00 0.00 C ATOM 244 CD GLU X 13 45.733 7.757 6.880 1.00 0.00 C ATOM 245 OE1 GLU X 13 46.723 7.045 6.835 1.00 0.00 O ATOM 246 OE2 GLU X 13 45.591 8.678 7.667 1.00 0.00 O ATOM 0 H GLU X 13 46.985 9.653 2.798 1.00 0.00 H new ATOM 0 HA GLU X 13 46.511 7.425 4.468 1.00 0.00 H new ATOM 0 HB2 GLU X 13 44.692 9.475 5.061 1.00 0.00 H new ATOM 0 HB3 GLU X 13 43.827 8.329 4.057 1.00 0.00 H new ATOM 0 HG2 GLU X 13 43.637 7.589 6.387 1.00 0.00 H new ATOM 0 HG3 GLU X 13 44.660 6.446 5.540 1.00 0.00 H new ATOM 253 N ILE X 14 46.476 8.121 1.360 1.00 0.00 N ATOM 254 CA ILE X 14 46.288 7.707 -0.021 1.00 0.00 C ATOM 255 C ILE X 14 45.984 8.968 -0.770 1.00 0.00 C ATOM 256 O ILE X 14 45.749 8.928 -1.967 1.00 0.00 O ATOM 257 CB ILE X 14 45.209 6.606 -0.292 1.00 0.00 C ATOM 258 CG1 ILE X 14 45.674 5.244 0.300 1.00 0.00 C ATOM 259 CG2 ILE X 14 44.999 6.443 -1.824 1.00 0.00 C ATOM 260 CD1 ILE X 14 44.464 4.362 0.646 1.00 0.00 C ATOM 0 H ILE X 14 47.239 8.788 1.478 1.00 0.00 H new ATOM 0 HA ILE X 14 47.197 7.203 -0.350 1.00 0.00 H new ATOM 0 HB ILE X 14 44.275 6.909 0.181 1.00 0.00 H new ATOM 0 HG12 ILE X 14 46.313 4.729 -0.417 1.00 0.00 H new ATOM 0 HG13 ILE X 14 46.273 5.416 1.194 1.00 0.00 H new ATOM 0 HG21 ILE X 14 44.247 5.676 -2.009 1.00 0.00 H new ATOM 0 HG22 ILE X 14 44.663 7.389 -2.248 1.00 0.00 H new ATOM 0 HG23 ILE X 14 45.939 6.150 -2.291 1.00 0.00 H new ATOM 0 HD11 ILE X 14 44.811 3.414 1.058 1.00 0.00 H new ATOM 0 HD12 ILE X 14 43.841 4.871 1.381 1.00 0.00 H new ATOM 0 HD13 ILE X 14 43.881 4.174 -0.256 1.00 0.00 H new ATOM 272 N LYS X 15 46.136 10.127 -0.042 1.00 0.00 N ATOM 273 CA LYS X 15 45.993 11.467 -0.666 1.00 0.00 C ATOM 274 C LYS X 15 45.363 12.442 0.184 1.00 0.00 C ATOM 275 O LYS X 15 44.200 12.331 0.519 1.00 0.00 O ATOM 276 CB LYS X 15 45.250 11.466 -1.997 1.00 0.00 C ATOM 277 CG LYS X 15 46.175 11.110 -3.199 1.00 0.00 C ATOM 278 CD LYS X 15 46.490 12.367 -4.034 1.00 0.00 C ATOM 279 CE LYS X 15 47.567 12.048 -5.086 1.00 0.00 C ATOM 280 NZ LYS X 15 47.447 10.625 -5.515 1.00 0.00 N ATOM 0 H LYS X 15 46.353 10.148 0.955 1.00 0.00 H new ATOM 0 HA LYS X 15 47.032 11.749 -0.839 1.00 0.00 H new ATOM 0 HB2 LYS X 15 44.429 10.750 -1.950 1.00 0.00 H new ATOM 0 HB3 LYS X 15 44.807 12.448 -2.162 1.00 0.00 H new ATOM 0 HG2 LYS X 15 47.102 10.669 -2.833 1.00 0.00 H new ATOM 0 HG3 LYS X 15 45.692 10.362 -3.827 1.00 0.00 H new ATOM 0 HD2 LYS X 15 45.585 12.723 -4.526 1.00 0.00 H new ATOM 0 HD3 LYS X 15 46.834 13.169 -3.382 1.00 0.00 H new ATOM 0 HE2 LYS X 15 47.455 12.708 -5.946 1.00 0.00 H new ATOM 0 HE3 LYS X 15 48.559 12.230 -4.672 1.00 0.00 H new ATOM 0 HZ1 LYS X 15 48.045 10.463 -6.350 1.00 0.00 H new ATOM 0 HZ2 LYS X 15 47.756 10.002 -4.742 1.00 0.00 H new ATOM 0 HZ3 LYS X 15 46.456 10.416 -5.752 1.00 0.00 H new ATOM 294 N LYS X 16 46.149 13.457 0.546 1.00 0.00 N ATOM 295 CA LYS X 16 45.654 14.498 1.398 1.00 0.00 C ATOM 296 C LYS X 16 45.167 13.806 2.657 1.00 0.00 C ATOM 297 O LYS X 16 44.907 14.411 3.691 1.00 0.00 O ATOM 298 CB LYS X 16 44.503 15.084 0.652 1.00 0.00 C ATOM 299 CG LYS X 16 43.903 16.282 1.397 1.00 0.00 C ATOM 300 CD LYS X 16 44.938 17.428 1.503 1.00 0.00 C ATOM 301 CE LYS X 16 44.225 18.774 1.693 1.00 0.00 C ATOM 302 NZ LYS X 16 45.233 19.872 1.703 1.00 0.00 N ATOM 0 H LYS X 16 47.121 13.566 0.257 1.00 0.00 H new ATOM 0 HA LYS X 16 46.382 15.267 1.656 1.00 0.00 H new ATOM 0 HB2 LYS X 16 44.832 15.398 -0.339 1.00 0.00 H new ATOM 0 HB3 LYS X 16 43.736 14.323 0.507 1.00 0.00 H new ATOM 0 HG2 LYS X 16 43.014 16.634 0.875 1.00 0.00 H new ATOM 0 HG3 LYS X 16 43.587 15.976 2.394 1.00 0.00 H new ATOM 0 HD2 LYS X 16 45.610 17.244 2.341 1.00 0.00 H new ATOM 0 HD3 LYS X 16 45.551 17.458 0.602 1.00 0.00 H new ATOM 0 HE2 LYS X 16 43.506 18.933 0.890 1.00 0.00 H new ATOM 0 HE3 LYS X 16 43.664 18.772 2.628 1.00 0.00 H new ATOM 0 HZ1 LYS X 16 44.751 20.785 1.832 1.00 0.00 H new ATOM 0 HZ2 LYS X 16 45.903 19.721 2.484 1.00 0.00 H new ATOM 0 HZ3 LYS X 16 45.749 19.877 0.800 1.00 0.00 H new ATOM 316 N LYS X 17 45.066 12.497 2.421 1.00 0.00 N ATOM 317 CA LYS X 17 44.615 11.443 3.352 1.00 0.00 C ATOM 318 C LYS X 17 43.591 10.489 2.672 1.00 0.00 C ATOM 319 O LYS X 17 42.745 10.041 3.343 1.00 0.00 O ATOM 320 CB LYS X 17 43.990 12.031 4.668 1.00 0.00 C ATOM 321 CG LYS X 17 45.074 12.332 5.724 1.00 0.00 C ATOM 322 CD LYS X 17 44.405 12.673 7.059 1.00 0.00 C ATOM 323 CE LYS X 17 45.478 12.876 8.130 1.00 0.00 C ATOM 324 NZ LYS X 17 46.496 13.847 7.638 1.00 0.00 N ATOM 0 H LYS X 17 45.313 12.110 1.510 1.00 0.00 H new ATOM 0 HA LYS X 17 45.507 10.879 3.625 1.00 0.00 H new ATOM 0 HB2 LYS X 17 43.443 12.945 4.436 1.00 0.00 H new ATOM 0 HB3 LYS X 17 43.269 11.324 5.077 1.00 0.00 H new ATOM 0 HG2 LYS X 17 45.730 11.470 5.843 1.00 0.00 H new ATOM 0 HG3 LYS X 17 45.697 13.163 5.394 1.00 0.00 H new ATOM 0 HD2 LYS X 17 43.803 13.576 6.956 1.00 0.00 H new ATOM 0 HD3 LYS X 17 43.728 11.871 7.354 1.00 0.00 H new ATOM 0 HE2 LYS X 17 45.023 13.244 9.050 1.00 0.00 H new ATOM 0 HE3 LYS X 17 45.953 11.924 8.368 1.00 0.00 H new ATOM 0 HZ1 LYS X 17 46.887 14.378 8.443 1.00 0.00 H new ATOM 0 HZ2 LYS X 17 47.262 13.333 7.157 1.00 0.00 H new ATOM 0 HZ3 LYS X 17 46.051 14.509 6.971 1.00 0.00 H new ATOM 338 N TRP X 18 43.731 10.216 1.351 1.00 0.00 N ATOM 339 CA TRP X 18 42.881 9.398 0.455 1.00 0.00 C ATOM 340 C TRP X 18 42.034 10.282 -0.364 1.00 0.00 C ATOM 341 O TRP X 18 40.915 9.936 -0.673 1.00 0.00 O ATOM 342 CB TRP X 18 42.130 8.164 1.032 1.00 0.00 C ATOM 343 CG TRP X 18 41.852 7.106 -0.017 1.00 0.00 C ATOM 344 CD1 TRP X 18 41.837 7.288 -1.364 1.00 0.00 C ATOM 345 CD2 TRP X 18 41.513 5.704 0.203 1.00 0.00 C ATOM 346 NE1 TRP X 18 41.534 6.086 -1.979 1.00 0.00 N ATOM 347 CE2 TRP X 18 41.322 5.079 -1.062 1.00 0.00 C ATOM 348 CE3 TRP X 18 41.361 4.913 1.371 1.00 0.00 C ATOM 349 CZ2 TRP X 18 40.991 3.717 -1.167 1.00 0.00 C ATOM 350 CZ3 TRP X 18 41.026 3.542 1.269 1.00 0.00 C ATOM 351 CH2 TRP X 18 40.842 2.945 0.002 1.00 0.00 C ATOM 0 H TRP X 18 44.522 10.603 0.837 1.00 0.00 H new ATOM 0 HA TRP X 18 43.599 8.865 -0.168 1.00 0.00 H new ATOM 0 HB2 TRP X 18 42.722 7.726 1.836 1.00 0.00 H new ATOM 0 HB3 TRP X 18 41.188 8.490 1.472 1.00 0.00 H new ATOM 0 HD1 TRP X 18 42.030 8.221 -1.873 1.00 0.00 H new ATOM 0 HE1 TRP X 18 41.475 5.960 -2.989 1.00 0.00 H new ATOM 0 HE3 TRP X 18 41.502 5.360 2.344 1.00 0.00 H new ATOM 0 HZ2 TRP X 18 40.852 3.265 -2.138 1.00 0.00 H new ATOM 0 HZ3 TRP X 18 40.910 2.949 2.164 1.00 0.00 H new ATOM 0 HH2 TRP X 18 40.587 1.898 -0.070 1.00 0.00 H new ATOM 362 N ARG X 19 42.631 11.461 -0.706 1.00 0.00 N ATOM 363 CA ARG X 19 42.015 12.529 -1.448 1.00 0.00 C ATOM 364 C ARG X 19 41.581 13.436 -0.362 1.00 0.00 C ATOM 365 O ARG X 19 41.196 14.550 -0.546 1.00 0.00 O ATOM 366 CB ARG X 19 40.879 12.033 -2.277 1.00 0.00 C ATOM 367 CG ARG X 19 41.412 11.078 -3.381 1.00 0.00 C ATOM 368 CD ARG X 19 42.199 11.855 -4.454 1.00 0.00 C ATOM 369 NE ARG X 19 41.508 13.136 -4.781 1.00 0.00 N ATOM 370 CZ ARG X 19 42.137 14.067 -5.446 1.00 0.00 C ATOM 371 NH1 ARG X 19 42.465 13.869 -6.693 1.00 0.00 N ATOM 372 NH2 ARG X 19 42.436 15.195 -4.864 1.00 0.00 N ATOM 0 H ARG X 19 43.595 11.671 -0.447 1.00 0.00 H new ATOM 0 HA ARG X 19 42.670 13.012 -2.173 1.00 0.00 H new ATOM 0 HB2 ARG X 19 40.158 11.510 -1.648 1.00 0.00 H new ATOM 0 HB3 ARG X 19 40.355 12.873 -2.732 1.00 0.00 H new ATOM 0 HG2 ARG X 19 42.054 10.320 -2.932 1.00 0.00 H new ATOM 0 HG3 ARG X 19 40.578 10.553 -3.846 1.00 0.00 H new ATOM 0 HD2 ARG X 19 43.208 12.060 -4.097 1.00 0.00 H new ATOM 0 HD3 ARG X 19 42.297 11.247 -5.354 1.00 0.00 H new ATOM 0 HE ARG X 19 40.543 13.285 -4.485 1.00 0.00 H new ATOM 0 HH11 ARG X 19 42.230 12.987 -7.148 1.00 0.00 H new ATOM 0 HH12 ARG X 19 42.956 14.596 -7.213 1.00 0.00 H new ATOM 0 HH21 ARG X 19 42.178 15.350 -3.889 1.00 0.00 H new ATOM 0 HH22 ARG X 19 42.927 15.922 -5.383 1.00 0.00 H new ATOM 386 N LYS X 20 41.839 12.890 0.794 1.00 0.00 N ATOM 387 CA LYS X 20 41.654 13.453 2.068 1.00 0.00 C ATOM 388 C LYS X 20 41.227 12.414 2.975 1.00 0.00 C ATOM 389 O LYS X 20 41.121 12.652 4.173 1.00 0.00 O ATOM 390 CB LYS X 20 40.841 14.765 2.133 1.00 0.00 C ATOM 391 CG LYS X 20 41.049 15.498 3.501 1.00 0.00 C ATOM 392 CD LYS X 20 40.919 17.020 3.315 1.00 0.00 C ATOM 393 CE LYS X 20 40.895 17.705 4.683 1.00 0.00 C ATOM 394 NZ LYS X 20 40.772 19.179 4.500 1.00 0.00 N ATOM 0 H LYS X 20 42.221 11.946 0.853 1.00 0.00 H new ATOM 0 HA LYS X 20 42.621 13.833 2.399 1.00 0.00 H new ATOM 0 HB2 LYS X 20 41.142 15.422 1.317 1.00 0.00 H new ATOM 0 HB3 LYS X 20 39.782 14.546 1.993 1.00 0.00 H new ATOM 0 HG2 LYS X 20 40.312 15.149 4.224 1.00 0.00 H new ATOM 0 HG3 LYS X 20 42.032 15.257 3.905 1.00 0.00 H new ATOM 0 HD2 LYS X 20 41.753 17.397 2.723 1.00 0.00 H new ATOM 0 HD3 LYS X 20 40.007 17.253 2.765 1.00 0.00 H new ATOM 0 HE2 LYS X 20 40.059 17.330 5.274 1.00 0.00 H new ATOM 0 HE3 LYS X 20 41.806 17.471 5.234 1.00 0.00 H new ATOM 0 HZ1 LYS X 20 40.756 19.644 5.430 1.00 0.00 H new ATOM 0 HZ2 LYS X 20 41.583 19.530 3.952 1.00 0.00 H new ATOM 0 HZ3 LYS X 20 39.891 19.393 3.990 1.00 0.00 H new ATOM 408 N ALA X 21 41.030 11.242 2.378 1.00 0.00 N ATOM 409 CA ALA X 21 40.567 10.024 3.200 1.00 0.00 C ATOM 410 C ALA X 21 39.414 9.566 2.508 1.00 0.00 C ATOM 411 O ALA X 21 38.371 9.240 3.079 1.00 0.00 O ATOM 412 CB ALA X 21 40.153 10.378 4.618 1.00 0.00 C ATOM 0 H ALA X 21 41.163 11.067 1.382 1.00 0.00 H new ATOM 0 HA ALA X 21 41.377 9.300 3.290 1.00 0.00 H new ATOM 0 HB1 ALA X 21 39.838 9.475 5.141 1.00 0.00 H new ATOM 0 HB2 ALA X 21 40.997 10.826 5.142 1.00 0.00 H new ATOM 0 HB3 ALA X 21 39.326 11.088 4.589 1.00 0.00 H new ATOM 418 N VAL X 22 39.526 9.801 1.221 1.00 0.00 N ATOM 419 CA VAL X 22 38.427 9.675 0.452 1.00 0.00 C ATOM 420 C VAL X 22 37.718 10.850 1.076 1.00 0.00 C ATOM 421 O VAL X 22 36.495 10.957 0.983 1.00 0.00 O ATOM 422 CB VAL X 22 37.707 8.262 0.609 1.00 0.00 C ATOM 423 CG1 VAL X 22 36.261 8.372 1.119 1.00 0.00 C ATOM 424 CG2 VAL X 22 37.690 7.528 -0.744 1.00 0.00 C ATOM 0 H VAL X 22 40.382 10.075 0.738 1.00 0.00 H new ATOM 0 HA VAL X 22 38.534 9.689 -0.633 1.00 0.00 H new ATOM 0 HB VAL X 22 38.282 7.708 1.351 1.00 0.00 H new ATOM 0 HG11 VAL X 22 35.828 7.375 1.204 1.00 0.00 H new ATOM 0 HG12 VAL X 22 36.256 8.854 2.097 1.00 0.00 H new ATOM 0 HG13 VAL X 22 35.672 8.965 0.419 1.00 0.00 H new ATOM 0 HG21 VAL X 22 37.196 6.563 -0.628 1.00 0.00 H new ATOM 0 HG22 VAL X 22 37.149 8.127 -1.476 1.00 0.00 H new ATOM 0 HG23 VAL X 22 38.713 7.373 -1.087 1.00 0.00 H new ATOM 434 N ILE X 23 38.541 11.828 1.773 1.00 0.00 N ATOM 435 CA ILE X 23 37.690 12.929 2.374 1.00 0.00 C ATOM 436 C ILE X 23 37.469 13.888 1.285 1.00 0.00 C ATOM 437 O ILE X 23 36.552 14.711 1.315 1.00 0.00 O ATOM 438 CB ILE X 23 38.103 13.570 3.748 1.00 0.00 C ATOM 439 CG1 ILE X 23 37.409 12.794 4.932 1.00 0.00 C ATOM 440 CG2 ILE X 23 37.716 15.077 3.828 1.00 0.00 C ATOM 441 CD1 ILE X 23 35.989 13.311 5.235 1.00 0.00 C ATOM 0 H ILE X 23 39.553 11.854 1.894 1.00 0.00 H new ATOM 0 HA ILE X 23 36.769 12.471 2.735 1.00 0.00 H new ATOM 0 HB ILE X 23 39.187 13.493 3.830 1.00 0.00 H new ATOM 0 HG12 ILE X 23 37.359 11.733 4.685 1.00 0.00 H new ATOM 0 HG13 ILE X 23 38.022 12.884 5.828 1.00 0.00 H new ATOM 0 HG21 ILE X 23 38.020 15.480 4.794 1.00 0.00 H new ATOM 0 HG22 ILE X 23 38.220 15.625 3.032 1.00 0.00 H new ATOM 0 HG23 ILE X 23 36.637 15.182 3.714 1.00 0.00 H new ATOM 0 HD11 ILE X 23 35.562 12.739 6.059 1.00 0.00 H new ATOM 0 HD12 ILE X 23 36.036 14.364 5.511 1.00 0.00 H new ATOM 0 HD13 ILE X 23 35.363 13.195 4.350 1.00 0.00 H new ATOM 453 N ALA X 24 38.219 13.619 0.211 1.00 0.00 N ATOM 454 CA ALA X 24 37.993 14.308 -1.019 1.00 0.00 C ATOM 455 C ALA X 24 37.748 13.391 -2.081 1.00 0.00 C ATOM 456 O ALA X 24 37.068 13.644 -3.077 1.00 0.00 O ATOM 457 CB ALA X 24 38.968 15.367 -1.377 1.00 0.00 C ATOM 0 H ALA X 24 38.974 12.934 0.189 1.00 0.00 H new ATOM 0 HA ALA X 24 37.087 14.888 -0.842 1.00 0.00 H new ATOM 0 HB1 ALA X 24 38.686 15.813 -2.331 1.00 0.00 H new ATOM 0 HB2 ALA X 24 38.971 16.135 -0.604 1.00 0.00 H new ATOM 0 HB3 ALA X 24 39.964 14.932 -1.460 1.00 0.00 H new ATOM 463 N TRP X 25 38.243 12.334 -1.773 1.00 0.00 N ATOM 464 CA TRP X 25 38.043 11.136 -2.676 1.00 0.00 C ATOM 465 C TRP X 25 38.165 11.516 -4.157 1.00 0.00 C ATOM 466 O TRP X 25 38.014 10.624 -4.973 1.00 0.00 O ATOM 467 CB TRP X 25 36.644 10.535 -2.430 1.00 0.00 C ATOM 468 CG TRP X 25 35.574 11.519 -2.790 1.00 0.00 C ATOM 469 CD1 TRP X 25 35.026 12.411 -1.928 1.00 0.00 C ATOM 470 CD2 TRP X 25 34.902 11.719 -4.069 1.00 0.00 C ATOM 471 NE1 TRP X 25 34.072 13.156 -2.597 1.00 0.00 N ATOM 472 CE2 TRP X 25 33.952 12.773 -3.916 1.00 0.00 C ATOM 473 CE3 TRP X 25 35.020 11.104 -5.342 1.00 0.00 C ATOM 474 CZ2 TRP X 25 33.148 13.200 -4.987 1.00 0.00 C ATOM 475 CZ3 TRP X 25 34.210 11.531 -6.423 1.00 0.00 C ATOM 476 CH2 TRP X 25 33.278 12.578 -6.244 1.00 0.00 C ATOM 477 OXT TRP X 25 38.705 12.577 -4.422 1.00 0.00 O ATOM 0 H TRP X 25 38.801 12.167 -0.936 1.00 0.00 H new ATOM 0 HA TRP X 25 38.821 10.409 -2.442 1.00 0.00 H new ATOM 0 HB2 TRP X 25 36.524 9.627 -3.021 1.00 0.00 H new ATOM 0 HB3 TRP X 25 36.545 10.249 -1.383 1.00 0.00 H new ATOM 0 HD1 TRP X 25 35.292 12.522 -0.887 1.00 0.00 H new ATOM 0 HE1 TRP X 25 33.523 13.900 -2.166 1.00 0.00 H new ATOM 0 HE3 TRP X 25 35.732 10.305 -5.488 1.00 0.00 H new ATOM 0 HZ2 TRP X 25 32.436 13.999 -4.847 1.00 0.00 H new ATOM 0 HZ3 TRP X 25 34.305 11.055 -7.388 1.00 0.00 H new ATOM 0 HH2 TRP X 25 32.665 12.902 -7.072 1.00 0.00 H new TER 488 TRP X 25