USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 247 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 : X 3 LYS NZ :NH3+ -162:sc= -0.0416 (180deg=-0.383) USER MOD Single : X 5 LYS NZ :NH3+ 159:sc= -0.0542 (180deg=-0.484) USER MOD Single : X 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 9 LYS NZ :NH3+ -118:sc= -0.382 (180deg=-0.457) USER MOD Single : X 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 12 ASN : amide:sc= -5.22! C(o=-5.2!,f=-7.2!) USER MOD Single : X 15 LYS NZ :NH3+ 171:sc= -2.01 (180deg=-2.4) USER MOD Single : X 16 LYS NZ :NH3+ 165:sc=-0.00446 (180deg=-0.201) USER MOD Single : X 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 13 N GLY X 2 48.426 3.733 10.444 1.00 0.00 N ATOM 14 CA GLY X 2 49.410 4.365 9.584 1.00 0.00 C ATOM 15 C GLY X 2 49.552 3.644 8.258 1.00 0.00 C ATOM 16 O GLY X 2 49.572 4.270 7.199 1.00 0.00 O ATOM 0 HA2 GLY X 2 49.122 5.401 9.404 1.00 0.00 H new ATOM 0 HA3 GLY X 2 50.375 4.385 10.091 1.00 0.00 H new ATOM 20 N LYS X 3 49.651 2.319 8.317 1.00 0.00 N ATOM 21 CA LYS X 3 49.793 1.517 7.107 1.00 0.00 C ATOM 22 C LYS X 3 48.726 1.894 6.084 1.00 0.00 C ATOM 23 O LYS X 3 48.884 1.645 4.888 1.00 0.00 O ATOM 24 CB LYS X 3 49.677 0.030 7.448 1.00 0.00 C ATOM 25 CG LYS X 3 48.310 -0.244 8.078 1.00 0.00 C ATOM 26 CD LYS X 3 48.272 -1.678 8.610 1.00 0.00 C ATOM 27 CE LYS X 3 46.905 -1.955 9.237 1.00 0.00 C ATOM 28 NZ LYS X 3 46.737 -1.110 10.453 1.00 0.00 N ATOM 0 H LYS X 3 49.636 1.781 9.184 1.00 0.00 H new ATOM 0 HA LYS X 3 50.775 1.714 6.677 1.00 0.00 H new ATOM 0 HB2 LYS X 3 49.801 -0.571 6.547 1.00 0.00 H new ATOM 0 HB3 LYS X 3 50.471 -0.259 8.136 1.00 0.00 H new ATOM 0 HG2 LYS X 3 48.123 0.461 8.888 1.00 0.00 H new ATOM 0 HG3 LYS X 3 47.521 -0.098 7.340 1.00 0.00 H new ATOM 0 HD2 LYS X 3 48.462 -2.382 7.800 1.00 0.00 H new ATOM 0 HD3 LYS X 3 49.059 -1.823 9.350 1.00 0.00 H new ATOM 0 HE2 LYS X 3 46.113 -1.740 8.519 1.00 0.00 H new ATOM 0 HE3 LYS X 3 46.820 -3.010 9.499 1.00 0.00 H new ATOM 0 HZ1 LYS X 3 45.973 -1.498 11.043 1.00 0.00 H new ATOM 0 HZ2 LYS X 3 47.624 -1.103 10.996 1.00 0.00 H new ATOM 0 HZ3 LYS X 3 46.496 -0.139 10.170 1.00 0.00 H new ATOM 42 N GLU X 4 47.642 2.495 6.560 1.00 0.00 N ATOM 43 CA GLU X 4 46.556 2.902 5.676 1.00 0.00 C ATOM 44 C GLU X 4 45.567 3.792 6.422 1.00 0.00 C ATOM 45 O GLU X 4 44.475 3.358 6.789 1.00 0.00 O ATOM 46 CB GLU X 4 45.833 1.666 5.132 1.00 0.00 C ATOM 47 CG GLU X 4 44.925 2.069 3.967 1.00 0.00 C ATOM 48 CD GLU X 4 44.173 0.839 3.456 1.00 0.00 C ATOM 49 OE1 GLU X 4 44.793 0.025 2.791 1.00 0.00 O ATOM 50 OE2 GLU X 4 42.991 0.731 3.738 1.00 0.00 O ATOM 0 H GLU X 4 47.492 2.710 7.546 1.00 0.00 H new ATOM 0 HA GLU X 4 46.978 3.467 4.845 1.00 0.00 H new ATOM 0 HB2 GLU X 4 46.560 0.925 4.799 1.00 0.00 H new ATOM 0 HB3 GLU X 4 45.243 1.201 5.922 1.00 0.00 H new ATOM 0 HG2 GLU X 4 44.217 2.832 4.291 1.00 0.00 H new ATOM 0 HG3 GLU X 4 45.519 2.505 3.164 1.00 0.00 H new ATOM 57 N LYS X 5 45.962 5.041 6.641 1.00 0.00 N ATOM 58 CA LYS X 5 45.115 5.998 7.344 1.00 0.00 C ATOM 59 C LYS X 5 45.620 7.415 7.097 1.00 0.00 C ATOM 60 O LYS X 5 44.843 8.330 6.829 1.00 0.00 O ATOM 61 CB LYS X 5 45.126 5.700 8.845 1.00 0.00 C ATOM 62 CG LYS X 5 44.099 6.586 9.552 1.00 0.00 C ATOM 63 CD LYS X 5 44.073 6.240 11.043 1.00 0.00 C ATOM 64 CE LYS X 5 42.983 7.058 11.739 1.00 0.00 C ATOM 65 NZ LYS X 5 41.644 6.607 11.261 1.00 0.00 N ATOM 0 H LYS X 5 46.863 5.415 6.342 1.00 0.00 H new ATOM 0 HA LYS X 5 44.095 5.911 6.970 1.00 0.00 H new ATOM 0 HB2 LYS X 5 44.895 4.649 9.019 1.00 0.00 H new ATOM 0 HB3 LYS X 5 46.120 5.880 9.254 1.00 0.00 H new ATOM 0 HG2 LYS X 5 44.353 7.637 9.415 1.00 0.00 H new ATOM 0 HG3 LYS X 5 43.111 6.437 9.115 1.00 0.00 H new ATOM 0 HD2 LYS X 5 43.884 5.175 11.177 1.00 0.00 H new ATOM 0 HD3 LYS X 5 45.043 6.450 11.493 1.00 0.00 H new ATOM 0 HE2 LYS X 5 43.056 6.936 12.820 1.00 0.00 H new ATOM 0 HE3 LYS X 5 43.118 8.119 11.528 1.00 0.00 H new ATOM 0 HZ1 LYS X 5 40.918 6.881 11.953 1.00 0.00 H new ATOM 0 HZ2 LYS X 5 41.434 7.052 10.345 1.00 0.00 H new ATOM 0 HZ3 LYS X 5 41.645 5.573 11.151 1.00 0.00 H new ATOM 79 N ILE X 6 46.936 7.577 7.180 1.00 0.00 N ATOM 80 CA ILE X 6 47.562 8.874 6.954 1.00 0.00 C ATOM 81 C ILE X 6 49.080 8.723 6.980 1.00 0.00 C ATOM 82 O ILE X 6 49.705 8.725 8.038 1.00 0.00 O ATOM 83 CB ILE X 6 47.106 9.918 8.010 1.00 0.00 C ATOM 84 CG1 ILE X 6 47.885 11.231 7.811 1.00 0.00 C ATOM 85 CG2 ILE X 6 47.321 9.380 9.442 1.00 0.00 C ATOM 86 CD1 ILE X 6 47.265 12.334 8.673 1.00 0.00 C ATOM 0 H ILE X 6 47.590 6.826 7.402 1.00 0.00 H new ATOM 0 HA ILE X 6 47.249 9.238 5.975 1.00 0.00 H new ATOM 0 HB ILE X 6 46.041 10.108 7.876 1.00 0.00 H new ATOM 0 HG12 ILE X 6 48.931 11.089 8.082 1.00 0.00 H new ATOM 0 HG13 ILE X 6 47.864 11.522 6.761 1.00 0.00 H new ATOM 0 HG21 ILE X 6 46.995 10.128 10.165 1.00 0.00 H new ATOM 0 HG22 ILE X 6 46.742 8.467 9.578 1.00 0.00 H new ATOM 0 HG23 ILE X 6 48.379 9.165 9.595 1.00 0.00 H new ATOM 0 HD11 ILE X 6 47.819 13.262 8.530 1.00 0.00 H new ATOM 0 HD12 ILE X 6 46.225 12.483 8.381 1.00 0.00 H new ATOM 0 HD13 ILE X 6 47.309 12.043 9.723 1.00 0.00 H new ATOM 98 N ARG X 7 49.654 8.571 5.793 1.00 0.00 N ATOM 99 CA ARG X 7 51.097 8.389 5.626 1.00 0.00 C ATOM 100 C ARG X 7 51.278 8.145 4.153 1.00 0.00 C ATOM 101 O ARG X 7 52.359 8.246 3.576 1.00 0.00 O ATOM 102 CB ARG X 7 51.605 7.186 6.437 1.00 0.00 C ATOM 103 CG ARG X 7 53.042 6.843 6.027 1.00 0.00 C ATOM 104 CD ARG X 7 53.640 5.853 7.029 1.00 0.00 C ATOM 105 NE ARG X 7 55.062 5.583 6.672 1.00 0.00 N ATOM 106 CZ ARG X 7 55.862 5.026 7.541 1.00 0.00 C ATOM 107 NH1 ARG X 7 55.837 3.733 7.715 1.00 0.00 N ATOM 108 NH2 ARG X 7 56.685 5.762 8.236 1.00 0.00 N ATOM 0 H ARG X 7 49.134 8.570 4.915 1.00 0.00 H new ATOM 0 HA ARG X 7 51.660 9.252 5.981 1.00 0.00 H new ATOM 0 HB2 ARG X 7 51.567 7.414 7.502 1.00 0.00 H new ATOM 0 HB3 ARG X 7 50.956 6.326 6.271 1.00 0.00 H new ATOM 0 HG2 ARG X 7 53.052 6.413 5.025 1.00 0.00 H new ATOM 0 HG3 ARG X 7 53.647 7.749 5.991 1.00 0.00 H new ATOM 0 HD2 ARG X 7 53.578 6.259 8.039 1.00 0.00 H new ATOM 0 HD3 ARG X 7 53.070 4.924 7.023 1.00 0.00 H new ATOM 0 HE ARG X 7 55.411 5.834 5.747 1.00 0.00 H new ATOM 0 HH11 ARG X 7 55.193 3.158 7.172 1.00 0.00 H new ATOM 0 HH12 ARG X 7 56.462 3.298 8.394 1.00 0.00 H new ATOM 0 HH21 ARG X 7 56.704 6.773 8.101 1.00 0.00 H new ATOM 0 HH22 ARG X 7 57.310 5.327 8.915 1.00 0.00 H new ATOM 122 N LYS X 8 50.130 7.862 3.583 1.00 0.00 N ATOM 123 CA LYS X 8 49.951 7.628 2.203 1.00 0.00 C ATOM 124 C LYS X 8 48.504 7.251 2.002 1.00 0.00 C ATOM 125 O LYS X 8 47.757 7.993 1.404 1.00 0.00 O ATOM 126 CB LYS X 8 50.876 6.541 1.650 1.00 0.00 C ATOM 127 CG LYS X 8 50.856 5.271 2.533 1.00 0.00 C ATOM 128 CD LYS X 8 52.173 4.500 2.370 1.00 0.00 C ATOM 129 CE LYS X 8 52.111 3.202 3.177 1.00 0.00 C ATOM 130 NZ LYS X 8 53.309 2.369 2.871 1.00 0.00 N ATOM 0 H LYS X 8 49.262 7.789 4.113 1.00 0.00 H new ATOM 0 HA LYS X 8 50.211 8.532 1.653 1.00 0.00 H new ATOM 0 HB2 LYS X 8 50.570 6.284 0.636 1.00 0.00 H new ATOM 0 HB3 LYS X 8 51.894 6.926 1.588 1.00 0.00 H new ATOM 0 HG2 LYS X 8 50.713 5.546 3.578 1.00 0.00 H new ATOM 0 HG3 LYS X 8 50.016 4.636 2.253 1.00 0.00 H new ATOM 0 HD2 LYS X 8 52.348 4.278 1.317 1.00 0.00 H new ATOM 0 HD3 LYS X 8 53.009 5.112 2.710 1.00 0.00 H new ATOM 0 HE2 LYS X 8 52.073 3.426 4.243 1.00 0.00 H new ATOM 0 HE3 LYS X 8 51.201 2.653 2.934 1.00 0.00 H new ATOM 0 HZ1 LYS X 8 53.267 1.486 3.419 1.00 0.00 H new ATOM 0 HZ2 LYS X 8 53.326 2.145 1.856 1.00 0.00 H new ATOM 0 HZ3 LYS X 8 54.171 2.894 3.124 1.00 0.00 H new ATOM 144 N LYS X 9 48.090 6.084 2.486 1.00 0.00 N ATOM 145 CA LYS X 9 46.707 5.665 2.276 1.00 0.00 C ATOM 146 C LYS X 9 46.472 5.595 0.771 1.00 0.00 C ATOM 147 O LYS X 9 45.357 5.406 0.286 1.00 0.00 O ATOM 148 CB LYS X 9 45.769 6.697 2.897 1.00 0.00 C ATOM 149 CG LYS X 9 44.391 6.081 3.161 1.00 0.00 C ATOM 150 CD LYS X 9 43.427 7.169 3.639 1.00 0.00 C ATOM 151 CE LYS X 9 42.034 6.569 3.837 1.00 0.00 C ATOM 152 NZ LYS X 9 42.079 5.555 4.928 1.00 0.00 N ATOM 0 H LYS X 9 48.670 5.429 3.010 1.00 0.00 H new ATOM 0 HA LYS X 9 46.518 4.696 2.737 1.00 0.00 H new ATOM 0 HB2 LYS X 9 46.193 7.067 3.830 1.00 0.00 H new ATOM 0 HB3 LYS X 9 45.669 7.554 2.230 1.00 0.00 H new ATOM 0 HG2 LYS X 9 44.009 5.616 2.252 1.00 0.00 H new ATOM 0 HG3 LYS X 9 44.470 5.295 3.912 1.00 0.00 H new ATOM 0 HD2 LYS X 9 43.784 7.601 4.574 1.00 0.00 H new ATOM 0 HD3 LYS X 9 43.385 7.978 2.910 1.00 0.00 H new ATOM 0 HE2 LYS X 9 41.320 7.354 4.086 1.00 0.00 H new ATOM 0 HE3 LYS X 9 41.690 6.107 2.911 1.00 0.00 H new ATOM 0 HZ1 LYS X 9 41.823 4.622 4.546 1.00 0.00 H new ATOM 0 HZ2 LYS X 9 43.039 5.515 5.325 1.00 0.00 H new ATOM 0 HZ3 LYS X 9 41.406 5.819 5.676 1.00 0.00 H new ATOM 166 N LEU X 10 47.571 5.840 0.077 1.00 0.00 N ATOM 167 CA LEU X 10 47.638 5.922 -1.366 1.00 0.00 C ATOM 168 C LEU X 10 47.418 7.386 -1.730 1.00 0.00 C ATOM 169 O LEU X 10 46.763 7.664 -2.728 1.00 0.00 O ATOM 170 CB LEU X 10 46.566 5.026 -2.037 1.00 0.00 C ATOM 171 CG LEU X 10 46.980 4.674 -3.491 1.00 0.00 C ATOM 172 CD1 LEU X 10 47.917 3.456 -3.506 1.00 0.00 C ATOM 173 CD2 LEU X 10 45.733 4.342 -4.321 1.00 0.00 C ATOM 0 H LEU X 10 48.475 5.993 0.525 1.00 0.00 H new ATOM 0 HA LEU X 10 48.604 5.565 -1.723 1.00 0.00 H new ATOM 0 HB2 LEU X 10 46.435 4.111 -1.459 1.00 0.00 H new ATOM 0 HB3 LEU X 10 45.605 5.541 -2.041 1.00 0.00 H new ATOM 0 HG LEU X 10 47.497 5.535 -3.916 1.00 0.00 H new ATOM 0 HD11 LEU X 10 48.196 3.224 -4.534 1.00 0.00 H new ATOM 0 HD12 LEU X 10 48.814 3.680 -2.928 1.00 0.00 H new ATOM 0 HD13 LEU X 10 47.407 2.599 -3.067 1.00 0.00 H new ATOM 0 HD21 LEU X 10 46.030 4.096 -5.341 1.00 0.00 H new ATOM 0 HD22 LEU X 10 45.217 3.491 -3.878 1.00 0.00 H new ATOM 0 HD23 LEU X 10 45.065 5.204 -4.335 1.00 0.00 H new ATOM 185 N LYS X 11 47.951 8.321 -0.882 1.00 0.00 N ATOM 186 CA LYS X 11 47.765 9.757 -1.097 1.00 0.00 C ATOM 187 C LYS X 11 47.832 10.454 0.174 1.00 0.00 C ATOM 188 O LYS X 11 48.683 11.300 0.236 1.00 0.00 O ATOM 189 CB LYS X 11 46.422 10.102 -1.792 1.00 0.00 C ATOM 190 CG LYS X 11 45.236 9.283 -1.177 1.00 0.00 C ATOM 191 CD LYS X 11 44.153 10.228 -0.630 1.00 0.00 C ATOM 192 CE LYS X 11 42.979 9.404 -0.097 1.00 0.00 C ATOM 193 NZ LYS X 11 42.041 10.297 0.641 1.00 0.00 N ATOM 0 H LYS X 11 48.504 8.089 -0.057 1.00 0.00 H new ATOM 0 HA LYS X 11 48.566 10.079 -1.762 1.00 0.00 H new ATOM 0 HB2 LYS X 11 46.221 11.169 -1.691 1.00 0.00 H new ATOM 0 HB3 LYS X 11 46.498 9.892 -2.859 1.00 0.00 H new ATOM 0 HG2 LYS X 11 44.806 8.629 -1.936 1.00 0.00 H new ATOM 0 HG3 LYS X 11 45.606 8.642 -0.376 1.00 0.00 H new ATOM 0 HD2 LYS X 11 44.565 10.850 0.165 1.00 0.00 H new ATOM 0 HD3 LYS X 11 43.811 10.901 -1.416 1.00 0.00 H new ATOM 0 HE2 LYS X 11 42.460 8.915 -0.921 1.00 0.00 H new ATOM 0 HE3 LYS X 11 43.343 8.616 0.563 1.00 0.00 H new ATOM 0 HZ1 LYS X 11 41.243 9.738 1.004 1.00 0.00 H new ATOM 0 HZ2 LYS X 11 42.540 10.744 1.436 1.00 0.00 H new ATOM 0 HZ3 LYS X 11 41.685 11.033 -0.001 1.00 0.00 H new ATOM 207 N ASN X 12 47.000 10.172 1.188 1.00 0.00 N ATOM 208 CA ASN X 12 47.136 10.958 2.416 1.00 0.00 C ATOM 209 C ASN X 12 47.052 12.425 2.007 1.00 0.00 C ATOM 210 O ASN X 12 46.116 13.185 2.252 1.00 0.00 O ATOM 211 CB ASN X 12 48.560 10.696 2.986 1.00 0.00 C ATOM 212 CG ASN X 12 48.787 11.564 4.226 1.00 0.00 C ATOM 213 OD1 ASN X 12 48.121 12.563 4.418 1.00 0.00 O ATOM 214 ND2 ASN X 12 49.708 11.223 5.086 1.00 0.00 N ATOM 0 H ASN X 12 46.274 9.456 1.187 1.00 0.00 H new ATOM 0 HA ASN X 12 46.373 10.703 3.152 1.00 0.00 H new ATOM 0 HB2 ASN X 12 48.671 9.642 3.242 1.00 0.00 H new ATOM 0 HB3 ASN X 12 49.312 10.921 2.230 1.00 0.00 H new ATOM 0 HD21 ASN X 12 49.867 11.794 5.916 1.00 0.00 H new ATOM 0 HD22 ASN X 12 50.268 10.386 4.928 1.00 0.00 H new ATOM 221 N GLU X 13 48.128 12.672 1.350 1.00 0.00 N ATOM 222 CA GLU X 13 48.598 13.815 0.722 1.00 0.00 C ATOM 223 C GLU X 13 50.036 13.702 1.094 1.00 0.00 C ATOM 224 O GLU X 13 50.532 14.507 1.881 1.00 0.00 O ATOM 225 CB GLU X 13 47.941 15.113 1.230 1.00 0.00 C ATOM 226 CG GLU X 13 46.721 15.451 0.367 1.00 0.00 C ATOM 227 CD GLU X 13 45.990 16.654 0.966 1.00 0.00 C ATOM 228 OE1 GLU X 13 44.776 16.594 1.068 1.00 0.00 O ATOM 229 OE2 GLU X 13 46.657 17.615 1.310 1.00 0.00 O ATOM 0 H GLU X 13 48.808 11.921 1.234 1.00 0.00 H new ATOM 0 HA GLU X 13 48.391 13.875 -0.346 1.00 0.00 H new ATOM 0 HB2 GLU X 13 47.640 14.995 2.271 1.00 0.00 H new ATOM 0 HB3 GLU X 13 48.659 15.932 1.197 1.00 0.00 H new ATOM 0 HG2 GLU X 13 47.034 15.673 -0.653 1.00 0.00 H new ATOM 0 HG3 GLU X 13 46.050 14.593 0.315 1.00 0.00 H new ATOM 236 N ILE X 14 50.724 12.661 0.527 1.00 0.00 N ATOM 237 CA ILE X 14 52.167 12.486 0.880 1.00 0.00 C ATOM 238 C ILE X 14 52.589 11.281 0.142 1.00 0.00 C ATOM 239 O ILE X 14 53.251 10.366 0.629 1.00 0.00 O ATOM 240 CB ILE X 14 52.425 12.336 2.438 1.00 0.00 C ATOM 241 CG1 ILE X 14 53.851 12.823 2.769 1.00 0.00 C ATOM 242 CG2 ILE X 14 52.249 10.876 2.950 1.00 0.00 C ATOM 243 CD1 ILE X 14 54.079 12.768 4.284 1.00 0.00 C ATOM 0 H ILE X 14 50.338 11.980 -0.127 1.00 0.00 H new ATOM 0 HA ILE X 14 52.742 13.371 0.606 1.00 0.00 H new ATOM 0 HB ILE X 14 51.676 12.945 2.945 1.00 0.00 H new ATOM 0 HG12 ILE X 14 54.586 12.200 2.258 1.00 0.00 H new ATOM 0 HG13 ILE X 14 53.990 13.842 2.408 1.00 0.00 H new ATOM 0 HG21 ILE X 14 52.439 10.841 4.023 1.00 0.00 H new ATOM 0 HG22 ILE X 14 51.231 10.541 2.751 1.00 0.00 H new ATOM 0 HG23 ILE X 14 52.953 10.223 2.435 1.00 0.00 H new ATOM 0 HD11 ILE X 14 55.087 13.113 4.513 1.00 0.00 H new ATOM 0 HD12 ILE X 14 53.354 13.409 4.785 1.00 0.00 H new ATOM 0 HD13 ILE X 14 53.958 11.743 4.633 1.00 0.00 H new ATOM 255 N LYS X 15 52.002 11.239 -1.011 1.00 0.00 N ATOM 256 CA LYS X 15 52.055 10.100 -1.854 1.00 0.00 C ATOM 257 C LYS X 15 51.523 10.417 -3.169 1.00 0.00 C ATOM 258 O LYS X 15 51.788 9.763 -4.131 1.00 0.00 O ATOM 259 CB LYS X 15 51.066 9.304 -1.156 1.00 0.00 C ATOM 260 CG LYS X 15 50.601 8.060 -1.939 1.00 0.00 C ATOM 261 CD LYS X 15 51.820 7.239 -2.385 1.00 0.00 C ATOM 262 CE LYS X 15 51.358 5.876 -2.906 1.00 0.00 C ATOM 263 NZ LYS X 15 50.234 6.066 -3.865 1.00 0.00 N ATOM 0 H LYS X 15 51.463 12.014 -1.396 1.00 0.00 H new ATOM 0 HA LYS X 15 53.044 9.670 -2.010 1.00 0.00 H new ATOM 0 HB2 LYS X 15 51.479 8.986 -0.199 1.00 0.00 H new ATOM 0 HB3 LYS X 15 50.200 9.928 -0.937 1.00 0.00 H new ATOM 0 HG2 LYS X 15 49.949 7.449 -1.315 1.00 0.00 H new ATOM 0 HG3 LYS X 15 50.018 8.363 -2.808 1.00 0.00 H new ATOM 0 HD2 LYS X 15 52.365 7.772 -3.164 1.00 0.00 H new ATOM 0 HD3 LYS X 15 52.507 7.106 -1.549 1.00 0.00 H new ATOM 0 HE2 LYS X 15 52.185 5.363 -3.396 1.00 0.00 H new ATOM 0 HE3 LYS X 15 51.039 5.246 -2.075 1.00 0.00 H new ATOM 0 HZ1 LYS X 15 50.021 5.162 -4.333 1.00 0.00 H new ATOM 0 HZ2 LYS X 15 49.392 6.397 -3.352 1.00 0.00 H new ATOM 0 HZ3 LYS X 15 50.503 6.771 -4.580 1.00 0.00 H new ATOM 277 N LYS X 16 50.765 11.421 -3.069 1.00 0.00 N ATOM 278 CA LYS X 16 50.030 12.113 -4.056 1.00 0.00 C ATOM 279 C LYS X 16 50.517 13.458 -3.778 1.00 0.00 C ATOM 280 O LYS X 16 50.866 14.213 -4.600 1.00 0.00 O ATOM 281 CB LYS X 16 48.737 12.107 -3.513 1.00 0.00 C ATOM 282 CG LYS X 16 47.763 13.170 -4.130 1.00 0.00 C ATOM 283 CD LYS X 16 46.479 13.286 -3.302 1.00 0.00 C ATOM 284 CE LYS X 16 45.718 14.557 -3.696 1.00 0.00 C ATOM 285 NZ LYS X 16 45.362 14.492 -5.142 1.00 0.00 N ATOM 0 H LYS X 16 50.618 11.849 -2.155 1.00 0.00 H new ATOM 0 HA LYS X 16 50.084 11.767 -5.088 1.00 0.00 H new ATOM 0 HB2 LYS X 16 48.305 11.116 -3.649 1.00 0.00 H new ATOM 0 HB3 LYS X 16 48.808 12.279 -2.439 1.00 0.00 H new ATOM 0 HG2 LYS X 16 48.259 14.139 -4.176 1.00 0.00 H new ATOM 0 HG3 LYS X 16 47.515 12.890 -5.154 1.00 0.00 H new ATOM 0 HD2 LYS X 16 45.851 12.410 -3.464 1.00 0.00 H new ATOM 0 HD3 LYS X 16 46.722 13.311 -2.240 1.00 0.00 H new ATOM 0 HE2 LYS X 16 44.816 14.656 -3.092 1.00 0.00 H new ATOM 0 HE3 LYS X 16 46.331 15.437 -3.500 1.00 0.00 H new ATOM 0 HZ1 LYS X 16 44.641 15.211 -5.355 1.00 0.00 H new ATOM 0 HZ2 LYS X 16 46.210 14.672 -5.717 1.00 0.00 H new ATOM 0 HZ3 LYS X 16 44.986 13.548 -5.365 1.00 0.00 H new ATOM 299 N LYS X 17 50.700 13.642 -2.456 1.00 0.00 N ATOM 300 CA LYS X 17 51.404 14.856 -2.105 1.00 0.00 C ATOM 301 C LYS X 17 52.752 14.288 -2.104 1.00 0.00 C ATOM 302 O LYS X 17 53.744 14.928 -1.749 1.00 0.00 O ATOM 303 CB LYS X 17 51.043 15.592 -0.816 1.00 0.00 C ATOM 304 CG LYS X 17 51.371 17.107 -0.935 1.00 0.00 C ATOM 305 CD LYS X 17 50.211 17.862 -1.606 1.00 0.00 C ATOM 306 CE LYS X 17 50.543 19.354 -1.666 1.00 0.00 C ATOM 307 NZ LYS X 17 49.403 20.092 -2.280 1.00 0.00 N ATOM 0 H LYS X 17 50.402 13.030 -1.696 1.00 0.00 H new ATOM 0 HA LYS X 17 51.183 15.687 -2.775 1.00 0.00 H new ATOM 0 HB2 LYS X 17 49.982 15.461 -0.602 1.00 0.00 H new ATOM 0 HB3 LYS X 17 51.593 15.161 0.021 1.00 0.00 H new ATOM 0 HG2 LYS X 17 51.558 17.523 0.055 1.00 0.00 H new ATOM 0 HG3 LYS X 17 52.284 17.242 -1.515 1.00 0.00 H new ATOM 0 HD2 LYS X 17 50.044 17.475 -2.611 1.00 0.00 H new ATOM 0 HD3 LYS X 17 49.289 17.706 -1.046 1.00 0.00 H new ATOM 0 HE2 LYS X 17 50.739 19.735 -0.664 1.00 0.00 H new ATOM 0 HE3 LYS X 17 51.450 19.513 -2.250 1.00 0.00 H new ATOM 0 HZ1 LYS X 17 49.628 21.107 -2.321 1.00 0.00 H new ATOM 0 HZ2 LYS X 17 49.236 19.735 -3.243 1.00 0.00 H new ATOM 0 HZ3 LYS X 17 48.548 19.950 -1.705 1.00 0.00 H new ATOM 321 N TRP X 18 52.785 13.041 -2.682 1.00 0.00 N ATOM 322 CA TRP X 18 54.113 12.430 -2.890 1.00 0.00 C ATOM 323 C TRP X 18 54.057 11.436 -4.013 1.00 0.00 C ATOM 324 O TRP X 18 54.987 10.649 -4.196 1.00 0.00 O ATOM 325 CB TRP X 18 54.795 11.890 -1.602 1.00 0.00 C ATOM 326 CG TRP X 18 56.290 11.995 -1.672 1.00 0.00 C ATOM 327 CD1 TRP X 18 57.116 11.078 -2.225 1.00 0.00 C ATOM 328 CD2 TRP X 18 57.141 13.050 -1.141 1.00 0.00 C ATOM 329 NE1 TRP X 18 58.424 11.505 -2.071 1.00 0.00 N ATOM 330 CE2 TRP X 18 58.496 12.716 -1.416 1.00 0.00 C ATOM 331 CE3 TRP X 18 56.874 14.265 -0.457 1.00 0.00 C ATOM 332 CZ2 TRP X 18 59.555 13.556 -1.025 1.00 0.00 C ATOM 333 CZ3 TRP X 18 57.935 15.112 -0.061 1.00 0.00 C ATOM 334 CH2 TRP X 18 59.274 14.757 -0.345 1.00 0.00 C ATOM 0 H TRP X 18 51.979 12.493 -2.983 1.00 0.00 H new ATOM 0 HA TRP X 18 54.785 13.234 -3.189 1.00 0.00 H new ATOM 0 HB2 TRP X 18 54.432 12.448 -0.739 1.00 0.00 H new ATOM 0 HB3 TRP X 18 54.511 10.848 -1.451 1.00 0.00 H new ATOM 0 HD1 TRP X 18 56.806 10.163 -2.708 1.00 0.00 H new ATOM 0 HE1 TRP X 18 59.237 10.986 -2.402 1.00 0.00 H new ATOM 0 HE3 TRP X 18 55.854 14.544 -0.238 1.00 0.00 H new ATOM 0 HZ2 TRP X 18 60.576 13.282 -1.245 1.00 0.00 H new ATOM 0 HZ3 TRP X 18 57.722 16.034 0.460 1.00 0.00 H new ATOM 0 HH2 TRP X 18 60.081 15.407 -0.041 1.00 0.00 H new ATOM 345 N ARG X 19 53.001 11.559 -4.872 1.00 0.00 N ATOM 346 CA ARG X 19 52.952 10.715 -6.083 1.00 0.00 C ATOM 347 C ARG X 19 53.583 11.512 -7.095 1.00 0.00 C ATOM 348 O ARG X 19 53.092 11.604 -8.216 1.00 0.00 O ATOM 349 CB ARG X 19 51.553 10.233 -6.622 1.00 0.00 C ATOM 350 CG ARG X 19 51.758 9.095 -7.633 1.00 0.00 C ATOM 351 CD ARG X 19 50.441 8.811 -8.361 1.00 0.00 C ATOM 352 NE ARG X 19 49.315 8.856 -7.386 1.00 0.00 N ATOM 353 CZ ARG X 19 49.190 7.918 -6.487 1.00 0.00 C ATOM 354 NH1 ARG X 19 48.647 8.190 -5.331 1.00 0.00 N ATOM 355 NH2 ARG X 19 49.610 6.709 -6.742 1.00 0.00 N ATOM 0 H ARG X 19 52.217 12.200 -4.751 1.00 0.00 H new ATOM 0 HA ARG X 19 53.430 9.771 -5.821 1.00 0.00 H new ATOM 0 HB2 ARG X 19 50.931 9.891 -5.795 1.00 0.00 H new ATOM 0 HB3 ARG X 19 51.028 11.063 -7.094 1.00 0.00 H new ATOM 0 HG2 ARG X 19 52.531 9.368 -8.352 1.00 0.00 H new ATOM 0 HG3 ARG X 19 52.103 8.197 -7.120 1.00 0.00 H new ATOM 0 HD2 ARG X 19 50.283 9.547 -9.150 1.00 0.00 H new ATOM 0 HD3 ARG X 19 50.482 7.833 -8.841 1.00 0.00 H new ATOM 0 HE ARG X 19 48.641 9.621 -7.421 1.00 0.00 H new ATOM 0 HH11 ARG X 19 48.321 9.135 -5.131 1.00 0.00 H new ATOM 0 HH12 ARG X 19 48.549 7.457 -4.628 1.00 0.00 H new ATOM 0 HH21 ARG X 19 50.036 6.497 -7.644 1.00 0.00 H new ATOM 0 HH22 ARG X 19 49.512 5.976 -6.039 1.00 0.00 H new ATOM 369 N LYS X 20 54.583 12.233 -6.577 1.00 0.00 N ATOM 370 CA LYS X 20 55.265 13.286 -7.262 1.00 0.00 C ATOM 371 C LYS X 20 54.925 14.421 -6.495 1.00 0.00 C ATOM 372 O LYS X 20 54.870 15.474 -6.988 1.00 0.00 O ATOM 373 CB LYS X 20 54.639 13.602 -8.533 1.00 0.00 C ATOM 374 CG LYS X 20 55.046 12.612 -9.646 1.00 0.00 C ATOM 375 CD LYS X 20 54.018 12.655 -10.782 1.00 0.00 C ATOM 376 CE LYS X 20 54.291 11.513 -11.761 1.00 0.00 C ATOM 377 NZ LYS X 20 53.450 11.690 -12.979 1.00 0.00 N ATOM 0 H LYS X 20 54.937 12.077 -5.633 1.00 0.00 H new ATOM 0 HA LYS X 20 56.315 13.026 -7.396 1.00 0.00 H new ATOM 0 HB2 LYS X 20 53.555 13.589 -8.416 1.00 0.00 H new ATOM 0 HB3 LYS X 20 54.915 14.614 -8.830 1.00 0.00 H new ATOM 0 HG2 LYS X 20 56.034 12.867 -10.028 1.00 0.00 H new ATOM 0 HG3 LYS X 20 55.112 11.602 -9.241 1.00 0.00 H new ATOM 0 HD2 LYS X 20 53.010 12.568 -10.378 1.00 0.00 H new ATOM 0 HD3 LYS X 20 54.072 13.613 -11.300 1.00 0.00 H new ATOM 0 HE2 LYS X 20 55.346 11.498 -12.034 1.00 0.00 H new ATOM 0 HE3 LYS X 20 54.070 10.555 -11.290 1.00 0.00 H new ATOM 0 HZ1 LYS X 20 53.636 10.913 -13.645 1.00 0.00 H new ATOM 0 HZ2 LYS X 20 52.445 11.684 -12.711 1.00 0.00 H new ATOM 0 HZ3 LYS X 20 53.682 12.597 -13.432 1.00 0.00 H new ATOM 391 N ALA X 21 54.474 14.210 -5.383 1.00 0.00 N ATOM 392 CA ALA X 21 53.860 15.259 -4.756 1.00 0.00 C ATOM 393 C ALA X 21 52.717 15.436 -5.576 1.00 0.00 C ATOM 394 O ALA X 21 52.381 16.549 -5.991 1.00 0.00 O ATOM 395 CB ALA X 21 54.680 16.524 -4.470 1.00 0.00 C ATOM 0 H ALA X 21 54.509 13.328 -4.873 1.00 0.00 H new ATOM 0 HA ALA X 21 53.642 15.035 -3.712 1.00 0.00 H new ATOM 0 HB1 ALA X 21 54.051 17.260 -3.970 1.00 0.00 H new ATOM 0 HB2 ALA X 21 55.524 16.273 -3.828 1.00 0.00 H new ATOM 0 HB3 ALA X 21 55.048 16.939 -5.408 1.00 0.00 H new ATOM 401 N VAL X 22 52.256 14.180 -6.019 1.00 0.00 N ATOM 402 CA VAL X 22 51.331 14.159 -7.126 1.00 0.00 C ATOM 403 C VAL X 22 51.786 15.231 -8.070 1.00 0.00 C ATOM 404 O VAL X 22 51.094 15.615 -9.008 1.00 0.00 O ATOM 405 CB VAL X 22 49.781 14.293 -6.901 1.00 0.00 C ATOM 406 CG1 VAL X 22 49.414 15.736 -6.498 1.00 0.00 C ATOM 407 CG2 VAL X 22 49.020 13.913 -8.201 1.00 0.00 C ATOM 0 H VAL X 22 52.515 13.274 -5.629 1.00 0.00 H new ATOM 0 HA VAL X 22 51.383 13.130 -7.481 1.00 0.00 H new ATOM 0 HB VAL X 22 49.492 13.616 -6.097 1.00 0.00 H new ATOM 0 HG11 VAL X 22 48.337 15.809 -6.347 1.00 0.00 H new ATOM 0 HG12 VAL X 22 49.929 15.998 -5.574 1.00 0.00 H new ATOM 0 HG13 VAL X 22 49.717 16.423 -7.289 1.00 0.00 H new ATOM 0 HG21 VAL X 22 47.947 14.009 -8.036 1.00 0.00 H new ATOM 0 HG22 VAL X 22 49.324 14.579 -9.008 1.00 0.00 H new ATOM 0 HG23 VAL X 22 49.255 12.884 -8.472 1.00 0.00 H new ATOM 417 N ILE X 23 53.016 15.721 -7.796 1.00 0.00 N ATOM 418 CA ILE X 23 53.502 16.803 -8.730 1.00 0.00 C ATOM 419 C ILE X 23 54.969 17.173 -8.581 1.00 0.00 C ATOM 420 O ILE X 23 55.585 17.675 -9.523 1.00 0.00 O ATOM 421 CB ILE X 23 52.613 18.102 -8.644 1.00 0.00 C ATOM 422 CG1 ILE X 23 52.573 18.798 -10.022 1.00 0.00 C ATOM 423 CG2 ILE X 23 53.154 19.098 -7.604 1.00 0.00 C ATOM 424 CD1 ILE X 23 51.741 20.087 -9.946 1.00 0.00 C ATOM 0 H ILE X 23 53.638 15.440 -7.038 1.00 0.00 H new ATOM 0 HA ILE X 23 53.401 16.354 -9.718 1.00 0.00 H new ATOM 0 HB ILE X 23 51.613 17.794 -8.340 1.00 0.00 H new ATOM 0 HG12 ILE X 23 53.587 19.030 -10.349 1.00 0.00 H new ATOM 0 HG13 ILE X 23 52.145 18.125 -10.765 1.00 0.00 H new ATOM 0 HG21 ILE X 23 52.513 19.979 -7.576 1.00 0.00 H new ATOM 0 HG22 ILE X 23 53.166 18.627 -6.621 1.00 0.00 H new ATOM 0 HG23 ILE X 23 54.167 19.395 -7.877 1.00 0.00 H new ATOM 0 HD11 ILE X 23 51.722 20.566 -10.925 1.00 0.00 H new ATOM 0 HD12 ILE X 23 50.723 19.845 -9.641 1.00 0.00 H new ATOM 0 HD13 ILE X 23 52.187 20.765 -9.219 1.00 0.00 H new ATOM 436 N ALA X 24 55.535 16.913 -7.400 1.00 0.00 N ATOM 437 CA ALA X 24 56.921 17.210 -7.155 1.00 0.00 C ATOM 438 C ALA X 24 57.682 16.214 -6.402 1.00 0.00 C ATOM 439 O ALA X 24 58.879 16.322 -6.145 1.00 0.00 O ATOM 440 CB ALA X 24 56.955 18.453 -6.421 1.00 0.00 C ATOM 0 H ALA X 24 55.043 16.498 -6.609 1.00 0.00 H new ATOM 0 HA ALA X 24 57.402 17.241 -8.133 1.00 0.00 H new ATOM 0 HB1 ALA X 24 57.990 18.723 -6.210 1.00 0.00 H new ATOM 0 HB2 ALA X 24 56.489 19.239 -7.015 1.00 0.00 H new ATOM 0 HB3 ALA X 24 56.412 18.337 -5.483 1.00 0.00 H new ATOM 446 N TRP X 25 56.953 15.338 -6.063 1.00 0.00 N ATOM 447 CA TRP X 25 57.473 14.192 -5.240 1.00 0.00 C ATOM 448 C TRP X 25 57.918 14.709 -3.871 1.00 0.00 C ATOM 449 O TRP X 25 59.066 15.103 -3.752 1.00 0.00 O ATOM 450 CB TRP X 25 58.688 13.535 -5.960 1.00 0.00 C ATOM 451 CG TRP X 25 58.989 12.182 -5.384 1.00 0.00 C ATOM 452 CD1 TRP X 25 59.808 11.963 -4.331 1.00 0.00 C ATOM 453 CD2 TRP X 25 58.523 10.867 -5.821 1.00 0.00 C ATOM 454 NE1 TRP X 25 59.868 10.604 -4.079 1.00 0.00 N ATOM 455 CE2 TRP X 25 59.095 9.883 -4.963 1.00 0.00 C ATOM 456 CE3 TRP X 25 57.661 10.427 -6.860 1.00 0.00 C ATOM 457 CZ2 TRP X 25 58.826 8.513 -5.129 1.00 0.00 C ATOM 458 CZ3 TRP X 25 57.388 9.049 -7.031 1.00 0.00 C ATOM 459 CH2 TRP X 25 57.969 8.094 -6.166 1.00 0.00 C ATOM 460 OXT TRP X 25 57.055 14.887 -3.028 1.00 0.00 O ATOM 0 H TRP X 25 55.960 15.290 -6.290 1.00 0.00 H new ATOM 0 HA TRP X 25 56.682 13.452 -5.115 1.00 0.00 H new ATOM 0 HB2 TRP X 25 58.477 13.442 -7.025 1.00 0.00 H new ATOM 0 HB3 TRP X 25 59.563 14.178 -5.864 1.00 0.00 H new ATOM 0 HD1 TRP X 25 60.332 12.727 -3.775 1.00 0.00 H new ATOM 0 HE1 TRP X 25 60.418 10.186 -3.329 1.00 0.00 H new ATOM 0 HE3 TRP X 25 57.210 11.149 -7.525 1.00 0.00 H new ATOM 0 HZ2 TRP X 25 59.273 7.787 -4.466 1.00 0.00 H new ATOM 0 HZ3 TRP X 25 56.733 8.726 -7.826 1.00 0.00 H new ATOM 0 HH2 TRP X 25 57.756 7.044 -6.300 1.00 0.00 H new