USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 185 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 PHE N :NH3+ 143:sc= 0.194 (180deg=0.0353) USER MOD Single : A 3 HIS : no HD1:sc= -0.139 X(o=-0.14,f=-0.33) USER MOD Single : A 4 HIS :FLIP no HE2:sc= -0.548 F(o=-1.6,f=-0.55) USER MOD Single : A 11 HIS : no HD1:sc= -0.374 X(o=-0.37,f=-0.11) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= -0.0135 X(o=-0.013,f=-0.2) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 0.762 17.349 4.099 1.00 0.00 N ATOM 2 CA PHE A 1 -0.175 16.829 5.080 1.00 0.00 C ATOM 3 C PHE A 1 -0.631 15.417 4.708 1.00 0.00 C ATOM 4 O PHE A 1 -0.887 15.131 3.540 1.00 0.00 O ATOM 5 CB PHE A 1 -1.389 17.760 5.079 1.00 0.00 C ATOM 6 CG PHE A 1 -1.097 19.164 5.613 1.00 0.00 C ATOM 7 CD1 PHE A 1 -0.890 19.356 6.944 1.00 0.00 C ATOM 8 CD2 PHE A 1 -1.043 20.220 4.758 1.00 0.00 C ATOM 9 CE1 PHE A 1 -0.619 20.658 7.441 1.00 0.00 C ATOM 10 CE2 PHE A 1 -0.772 21.523 5.255 1.00 0.00 C ATOM 11 CZ PHE A 1 -0.566 21.714 6.585 1.00 0.00 C ATOM 0 H1 PHE A 1 0.593 18.366 3.963 1.00 0.00 H new ATOM 0 H2 PHE A 1 1.735 17.202 4.436 1.00 0.00 H new ATOM 0 H3 PHE A 1 0.630 16.852 3.195 1.00 0.00 H new ATOM 0 HA PHE A 1 0.301 16.783 6.059 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -1.771 17.842 4.061 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -2.179 17.311 5.681 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -0.932 18.517 7.623 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -1.206 20.068 3.701 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -0.455 20.810 8.498 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -0.730 22.362 4.576 1.00 0.00 H new ATOM 0 HZ PHE A 1 -0.360 22.705 6.962 1.00 0.00 H new ATOM 21 N PHE A 2 -0.718 14.570 5.724 1.00 0.00 N ATOM 22 CA PHE A 2 -1.139 13.195 5.518 1.00 0.00 C ATOM 23 C PHE A 2 -2.462 12.914 6.231 1.00 0.00 C ATOM 24 O PHE A 2 -3.432 12.490 5.603 1.00 0.00 O ATOM 25 CB PHE A 2 -0.051 12.300 6.115 1.00 0.00 C ATOM 26 CG PHE A 2 1.184 12.144 5.226 1.00 0.00 C ATOM 27 CD1 PHE A 2 1.140 11.329 4.138 1.00 0.00 C ATOM 28 CD2 PHE A 2 2.327 12.820 5.523 1.00 0.00 C ATOM 29 CE1 PHE A 2 2.287 11.183 3.313 1.00 0.00 C ATOM 30 CE2 PHE A 2 3.473 12.675 4.697 1.00 0.00 C ATOM 31 CZ PHE A 2 3.429 11.860 3.610 1.00 0.00 C ATOM 0 H PHE A 2 -0.504 14.810 6.692 1.00 0.00 H new ATOM 0 HA PHE A 2 -1.283 13.006 4.454 1.00 0.00 H new ATOM 0 HB2 PHE A 2 0.256 12.711 7.077 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -0.473 11.314 6.310 1.00 0.00 H new ATOM 0 HD1 PHE A 2 0.233 10.793 3.901 1.00 0.00 H new ATOM 0 HD2 PHE A 2 2.363 13.467 6.387 1.00 0.00 H new ATOM 0 HE1 PHE A 2 2.253 10.535 2.450 1.00 0.00 H new ATOM 0 HE2 PHE A 2 4.380 13.212 4.933 1.00 0.00 H new ATOM 0 HZ PHE A 2 4.301 11.750 2.982 1.00 0.00 H new ATOM 41 N HIS A 3 -2.461 13.160 7.532 1.00 0.00 N ATOM 42 CA HIS A 3 -3.649 12.939 8.338 1.00 0.00 C ATOM 43 C HIS A 3 -3.978 11.444 8.368 1.00 0.00 C ATOM 44 O HIS A 3 -3.730 10.772 9.368 1.00 0.00 O ATOM 45 CB HIS A 3 -4.815 13.792 7.833 1.00 0.00 C ATOM 46 CG HIS A 3 -4.746 15.238 8.258 1.00 0.00 C ATOM 47 ND1 HIS A 3 -4.389 15.628 9.537 1.00 0.00 N ATOM 48 CD2 HIS A 3 -4.992 16.385 7.560 1.00 0.00 C ATOM 49 CE1 HIS A 3 -4.422 16.951 9.596 1.00 0.00 C ATOM 50 NE2 HIS A 3 -4.797 17.419 8.371 1.00 0.00 N ATOM 0 H HIS A 3 -1.655 13.511 8.049 1.00 0.00 H new ATOM 0 HA HIS A 3 -3.461 13.255 9.364 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -4.842 13.745 6.744 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -5.749 13.362 8.194 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -5.294 16.442 6.525 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -4.192 17.553 10.462 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -4.909 18.401 8.119 1.00 0.00 H new ATOM 58 N HIS A 4 -4.530 10.970 7.262 1.00 0.00 N ATOM 59 CA HIS A 4 -4.895 9.568 7.148 1.00 0.00 C ATOM 60 C HIS A 4 -4.948 9.169 5.673 1.00 0.00 C ATOM 61 O HIS A 4 -5.965 8.667 5.198 1.00 0.00 O ATOM 62 CB HIS A 4 -6.205 9.286 7.887 1.00 0.00 C ATOM 63 CG HIS A 4 -7.397 10.023 7.324 1.00 0.00 C ATOM 64 ND1 HIS A 4 -8.225 9.718 6.283 1.00 0.00 N flip ATOM 65 CD2 HIS A 4 -7.849 11.224 7.843 1.00 0.00 C flip ATOM 66 CE1 HIS A 4 -9.133 10.678 6.174 1.00 0.00 C flip ATOM 67 NE2 HIS A 4 -8.903 11.614 7.139 1.00 0.00 N flip ATOM 0 H HIS A 4 -4.734 11.532 6.436 1.00 0.00 H new ATOM 0 HA HIS A 4 -4.135 8.951 7.627 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -6.405 8.215 7.856 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -6.085 9.558 8.936 1.00 0.00 H new ATOM 0 HD1 HIS A 4 -8.157 8.891 5.689 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -7.417 11.753 8.679 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -9.925 10.713 5.441 1.00 0.00 H new ATOM 75 N ILE A 5 -3.839 9.406 4.988 1.00 0.00 N ATOM 76 CA ILE A 5 -3.746 9.078 3.576 1.00 0.00 C ATOM 77 C ILE A 5 -3.025 7.738 3.414 1.00 0.00 C ATOM 78 O ILE A 5 -3.666 6.700 3.256 1.00 0.00 O ATOM 79 CB ILE A 5 -3.094 10.224 2.801 1.00 0.00 C ATOM 80 CG1 ILE A 5 -4.025 11.435 2.726 1.00 0.00 C ATOM 81 CG2 ILE A 5 -2.642 9.762 1.414 1.00 0.00 C ATOM 82 CD1 ILE A 5 -3.261 12.690 2.297 1.00 0.00 C ATOM 0 H ILE A 5 -2.997 9.822 5.385 1.00 0.00 H new ATOM 0 HA ILE A 5 -4.741 8.959 3.147 1.00 0.00 H new ATOM 0 HB ILE A 5 -2.201 10.537 3.343 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -4.830 11.236 2.019 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -4.489 11.602 3.698 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -2.182 10.596 0.885 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -1.917 8.954 1.518 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -3.504 9.406 0.850 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -3.947 13.536 2.252 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -2.472 12.901 3.019 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -2.819 12.529 1.314 1.00 0.00 H new ATOM 94 N PHE A 6 -1.703 7.804 3.460 1.00 0.00 N ATOM 95 CA PHE A 6 -0.888 6.609 3.321 1.00 0.00 C ATOM 96 C PHE A 6 -0.821 5.836 4.640 1.00 0.00 C ATOM 97 O PHE A 6 -0.468 4.657 4.654 1.00 0.00 O ATOM 98 CB PHE A 6 0.520 7.070 2.941 1.00 0.00 C ATOM 99 CG PHE A 6 1.158 6.255 1.814 1.00 0.00 C ATOM 100 CD1 PHE A 6 1.573 4.981 2.047 1.00 0.00 C ATOM 101 CD2 PHE A 6 1.312 6.805 0.580 1.00 0.00 C ATOM 102 CE1 PHE A 6 2.164 4.224 1.002 1.00 0.00 C ATOM 103 CE2 PHE A 6 1.904 6.048 -0.466 1.00 0.00 C ATOM 104 CZ PHE A 6 2.318 4.773 -0.232 1.00 0.00 C ATOM 0 H PHE A 6 -1.175 8.667 3.592 1.00 0.00 H new ATOM 0 HA PHE A 6 -1.318 5.950 2.566 1.00 0.00 H new ATOM 0 HB2 PHE A 6 0.480 8.117 2.641 1.00 0.00 H new ATOM 0 HB3 PHE A 6 1.159 7.015 3.822 1.00 0.00 H new ATOM 0 HD1 PHE A 6 1.453 4.545 3.028 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.984 7.817 0.395 1.00 0.00 H new ATOM 0 HE1 PHE A 6 2.491 3.212 1.187 1.00 0.00 H new ATOM 0 HE2 PHE A 6 2.025 6.484 -1.447 1.00 0.00 H new ATOM 0 HZ PHE A 6 2.769 4.197 -1.027 1.00 0.00 H new ATOM 114 N ARG A 7 -1.163 6.530 5.715 1.00 0.00 N ATOM 115 CA ARG A 7 -1.145 5.923 7.034 1.00 0.00 C ATOM 116 C ARG A 7 -2.215 4.833 7.132 1.00 0.00 C ATOM 117 O ARG A 7 -2.181 4.003 8.038 1.00 0.00 O ATOM 118 CB ARG A 7 -1.391 6.968 8.125 1.00 0.00 C ATOM 119 CG ARG A 7 -0.084 7.655 8.528 1.00 0.00 C ATOM 120 CD ARG A 7 -0.186 8.241 9.939 1.00 0.00 C ATOM 121 NE ARG A 7 0.767 7.555 10.840 1.00 0.00 N ATOM 122 CZ ARG A 7 2.069 7.891 10.962 1.00 0.00 C ATOM 123 NH1 ARG A 7 2.585 8.909 10.241 1.00 0.00 N ATOM 124 NH2 ARG A 7 2.830 7.210 11.799 1.00 0.00 N ATOM 0 H ARG A 7 -1.454 7.507 5.699 1.00 0.00 H new ATOM 0 HA ARG A 7 -0.159 5.484 7.183 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.102 7.712 7.767 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.840 6.491 8.996 1.00 0.00 H new ATOM 0 HG2 ARG A 7 0.736 6.938 8.486 1.00 0.00 H new ATOM 0 HG3 ARG A 7 0.149 8.448 7.817 1.00 0.00 H new ATOM 0 HD2 ARG A 7 0.028 9.309 9.915 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -1.202 8.128 10.316 1.00 0.00 H new ATOM 0 HE ARG A 7 0.418 6.780 11.404 1.00 0.00 H new ATOM 0 HH11 ARG A 7 1.990 9.431 9.598 1.00 0.00 H new ATOM 0 HH12 ARG A 7 3.570 9.156 10.340 1.00 0.00 H new ATOM 0 HH21 ARG A 7 2.432 6.443 12.341 1.00 0.00 H new ATOM 0 HH22 ARG A 7 3.816 7.451 11.903 1.00 0.00 H new ATOM 137 N GLY A 8 -3.142 4.873 6.186 1.00 0.00 N ATOM 138 CA GLY A 8 -4.220 3.899 6.154 1.00 0.00 C ATOM 139 C GLY A 8 -3.911 2.771 5.167 1.00 0.00 C ATOM 140 O GLY A 8 -4.507 1.697 5.240 1.00 0.00 O ATOM 0 H GLY A 8 -3.169 5.564 5.436 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.370 3.484 7.151 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.151 4.390 5.870 1.00 0.00 H new ATOM 144 N ILE A 9 -2.981 3.053 4.266 1.00 0.00 N ATOM 145 CA ILE A 9 -2.587 2.077 3.266 1.00 0.00 C ATOM 146 C ILE A 9 -1.558 1.120 3.873 1.00 0.00 C ATOM 147 O ILE A 9 -1.002 0.274 3.173 1.00 0.00 O ATOM 148 CB ILE A 9 -2.101 2.776 1.996 1.00 0.00 C ATOM 149 CG1 ILE A 9 -2.922 2.338 0.781 1.00 0.00 C ATOM 150 CG2 ILE A 9 -0.602 2.554 1.786 1.00 0.00 C ATOM 151 CD1 ILE A 9 -2.627 0.881 0.418 1.00 0.00 C ATOM 0 H ILE A 9 -2.489 3.945 4.208 1.00 0.00 H new ATOM 0 HA ILE A 9 -3.444 1.476 2.962 1.00 0.00 H new ATOM 0 HB ILE A 9 -2.253 3.849 2.117 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.985 2.456 0.994 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.694 2.982 -0.068 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -0.283 3.062 0.876 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -0.052 2.955 2.637 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -0.402 1.486 1.695 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -3.223 0.594 -0.448 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -1.568 0.772 0.183 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -2.879 0.238 1.261 1.00 0.00 H new ATOM 163 N VAL A 10 -1.335 1.285 5.168 1.00 0.00 N ATOM 164 CA VAL A 10 -0.382 0.447 5.876 1.00 0.00 C ATOM 165 C VAL A 10 -1.035 -0.898 6.199 1.00 0.00 C ATOM 166 O VAL A 10 -0.447 -1.951 5.960 1.00 0.00 O ATOM 167 CB VAL A 10 0.133 1.175 7.119 1.00 0.00 C ATOM 168 CG1 VAL A 10 0.862 0.211 8.057 1.00 0.00 C ATOM 169 CG2 VAL A 10 1.035 2.350 6.732 1.00 0.00 C ATOM 0 H VAL A 10 -1.798 1.987 5.746 1.00 0.00 H new ATOM 0 HA VAL A 10 0.488 0.245 5.251 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.729 1.575 7.653 1.00 0.00 H new ATOM 0 HG11 VAL A 10 1.218 0.754 8.932 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.178 -0.577 8.372 1.00 0.00 H new ATOM 0 HG13 VAL A 10 1.710 -0.232 7.536 1.00 0.00 H new ATOM 0 HG21 VAL A 10 1.388 2.850 7.634 1.00 0.00 H new ATOM 0 HG22 VAL A 10 1.889 1.981 6.164 1.00 0.00 H new ATOM 0 HG23 VAL A 10 0.471 3.056 6.122 1.00 0.00 H new ATOM 179 N HIS A 11 -2.243 -0.819 6.739 1.00 0.00 N ATOM 180 CA HIS A 11 -2.983 -2.017 7.098 1.00 0.00 C ATOM 181 C HIS A 11 -3.327 -2.806 5.833 1.00 0.00 C ATOM 182 O HIS A 11 -3.425 -4.031 5.869 1.00 0.00 O ATOM 183 CB HIS A 11 -4.216 -1.665 7.932 1.00 0.00 C ATOM 184 CG HIS A 11 -3.952 -0.659 9.026 1.00 0.00 C ATOM 185 ND1 HIS A 11 -4.951 0.113 9.592 1.00 0.00 N ATOM 186 CD2 HIS A 11 -2.792 -0.310 9.654 1.00 0.00 C ATOM 187 CE1 HIS A 11 -4.405 0.891 10.517 1.00 0.00 C ATOM 188 NE2 HIS A 11 -3.067 0.627 10.553 1.00 0.00 N ATOM 0 H HIS A 11 -2.728 0.057 6.937 1.00 0.00 H new ATOM 0 HA HIS A 11 -2.363 -2.657 7.726 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -4.989 -1.273 7.271 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -4.612 -2.577 8.379 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -1.816 -0.726 9.454 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -4.928 1.607 11.133 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -2.389 1.076 11.169 1.00 0.00 H new ATOM 196 N VAL A 12 -3.500 -2.070 4.745 1.00 0.00 N ATOM 197 CA VAL A 12 -3.831 -2.686 3.471 1.00 0.00 C ATOM 198 C VAL A 12 -2.618 -3.461 2.953 1.00 0.00 C ATOM 199 O VAL A 12 -2.657 -4.687 2.850 1.00 0.00 O ATOM 200 CB VAL A 12 -4.325 -1.622 2.489 1.00 0.00 C ATOM 201 CG1 VAL A 12 -5.032 -2.265 1.294 1.00 0.00 C ATOM 202 CG2 VAL A 12 -5.236 -0.611 3.187 1.00 0.00 C ATOM 0 H VAL A 12 -3.417 -1.054 4.719 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.645 -3.401 3.592 1.00 0.00 H new ATOM 0 HB VAL A 12 -3.455 -1.084 2.113 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -5.373 -1.487 0.611 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.339 -2.926 0.774 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -5.888 -2.841 1.645 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -5.573 0.134 2.466 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -6.100 -1.128 3.605 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -4.686 -0.118 3.988 1.00 0.00 H new ATOM 212 N GLY A 13 -1.568 -2.714 2.640 1.00 0.00 N ATOM 213 CA GLY A 13 -0.346 -3.317 2.137 1.00 0.00 C ATOM 214 C GLY A 13 0.054 -4.532 2.975 1.00 0.00 C ATOM 215 O GLY A 13 0.502 -5.543 2.436 1.00 0.00 O ATOM 0 H GLY A 13 -1.539 -1.698 2.725 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -0.486 -3.618 1.099 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.458 -2.581 2.150 1.00 0.00 H new ATOM 219 N LYS A 14 -0.122 -4.394 4.282 1.00 0.00 N ATOM 220 CA LYS A 14 0.215 -5.467 5.200 1.00 0.00 C ATOM 221 C LYS A 14 -0.747 -6.638 4.984 1.00 0.00 C ATOM 222 O LYS A 14 -0.350 -7.798 5.081 1.00 0.00 O ATOM 223 CB LYS A 14 0.242 -4.952 6.640 1.00 0.00 C ATOM 224 CG LYS A 14 1.557 -4.230 6.940 1.00 0.00 C ATOM 225 CD LYS A 14 1.395 -3.257 8.108 1.00 0.00 C ATOM 226 CE LYS A 14 2.729 -2.600 8.465 1.00 0.00 C ATOM 227 NZ LYS A 14 3.550 -3.509 9.296 1.00 0.00 N ATOM 0 H LYS A 14 -0.494 -3.554 4.726 1.00 0.00 H new ATOM 0 HA LYS A 14 1.220 -5.838 5.000 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.595 -4.273 6.803 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.115 -5.786 7.331 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.331 -4.960 7.175 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.889 -3.688 6.054 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.666 -2.490 7.848 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.003 -3.788 8.976 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.270 -2.343 7.554 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.550 -1.669 9.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.452 -3.047 9.529 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.039 -3.733 10.174 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.737 -4.387 8.770 1.00 0.00 H new ATOM 240 N THR A 15 -1.992 -6.293 4.694 1.00 0.00 N ATOM 241 CA THR A 15 -3.014 -7.301 4.463 1.00 0.00 C ATOM 242 C THR A 15 -2.606 -8.219 3.310 1.00 0.00 C ATOM 243 O THR A 15 -2.481 -9.429 3.490 1.00 0.00 O ATOM 244 CB THR A 15 -4.343 -6.581 4.225 1.00 0.00 C ATOM 245 OG1 THR A 15 -5.290 -7.347 4.965 1.00 0.00 O ATOM 246 CG2 THR A 15 -4.820 -6.697 2.776 1.00 0.00 C ATOM 0 H THR A 15 -2.317 -5.330 4.613 1.00 0.00 H new ATOM 0 HA THR A 15 -3.131 -7.952 5.330 1.00 0.00 H new ATOM 0 HB THR A 15 -4.238 -5.529 4.489 1.00 0.00 H new ATOM 0 HG1 THR A 15 -6.180 -6.949 4.868 1.00 0.00 H new ATOM 0 HG21 THR A 15 -5.767 -6.169 2.661 1.00 0.00 H new ATOM 0 HG22 THR A 15 -4.076 -6.257 2.112 1.00 0.00 H new ATOM 0 HG23 THR A 15 -4.957 -7.748 2.521 1.00 0.00 H new ATOM 254 N ILE A 16 -2.409 -7.608 2.151 1.00 0.00 N ATOM 255 CA ILE A 16 -2.016 -8.357 0.968 1.00 0.00 C ATOM 256 C ILE A 16 -0.820 -9.247 1.307 1.00 0.00 C ATOM 257 O ILE A 16 -0.876 -10.464 1.130 1.00 0.00 O ATOM 258 CB ILE A 16 -1.765 -7.409 -0.206 1.00 0.00 C ATOM 259 CG1 ILE A 16 -2.878 -6.364 -0.316 1.00 0.00 C ATOM 260 CG2 ILE A 16 -1.580 -8.188 -1.510 1.00 0.00 C ATOM 261 CD1 ILE A 16 -2.435 -5.027 0.282 1.00 0.00 C ATOM 0 H ILE A 16 -2.514 -6.604 2.005 1.00 0.00 H new ATOM 0 HA ILE A 16 -2.823 -9.017 0.649 1.00 0.00 H new ATOM 0 HB ILE A 16 -0.836 -6.871 -0.017 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -3.150 -6.226 -1.362 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -3.769 -6.720 0.201 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -1.403 -7.490 -2.329 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.727 -8.860 -1.415 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -2.478 -8.770 -1.717 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -3.244 -4.302 0.191 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -2.187 -5.164 1.334 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -1.558 -4.662 -0.253 1.00 0.00 H new ATOM 273 N HIS A 17 0.237 -8.607 1.788 1.00 0.00 N ATOM 274 CA HIS A 17 1.445 -9.326 2.152 1.00 0.00 C ATOM 275 C HIS A 17 1.109 -10.405 3.183 1.00 0.00 C ATOM 276 O HIS A 17 1.886 -11.336 3.389 1.00 0.00 O ATOM 277 CB HIS A 17 2.527 -8.360 2.637 1.00 0.00 C ATOM 278 CG HIS A 17 2.887 -7.287 1.637 1.00 0.00 C ATOM 279 ND1 HIS A 17 3.396 -6.055 2.008 1.00 0.00 N ATOM 280 CD2 HIS A 17 2.805 -7.276 0.275 1.00 0.00 C ATOM 281 CE1 HIS A 17 3.607 -5.341 0.912 1.00 0.00 C ATOM 282 NE2 HIS A 17 3.240 -6.099 -0.161 1.00 0.00 N ATOM 0 H HIS A 17 0.281 -7.598 1.934 1.00 0.00 H new ATOM 0 HA HIS A 17 1.853 -9.826 1.274 1.00 0.00 H new ATOM 0 HB2 HIS A 17 2.189 -7.885 3.558 1.00 0.00 H new ATOM 0 HB3 HIS A 17 3.424 -8.929 2.882 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.447 -8.086 -0.343 1.00 0.00 H new ATOM 0 HE1 HIS A 17 4.000 -4.336 0.875 1.00 0.00 H new ATOM 0 HE2 HIS A 17 3.291 -5.810 -1.138 1.00 0.00 H new ATOM 290 N ARG A 18 -0.051 -10.245 3.803 1.00 0.00 N ATOM 291 CA ARG A 18 -0.500 -11.194 4.808 1.00 0.00 C ATOM 292 C ARG A 18 -1.163 -12.401 4.140 1.00 0.00 C ATOM 293 O ARG A 18 -1.189 -13.492 4.707 1.00 0.00 O ATOM 294 CB ARG A 18 -1.493 -10.545 5.774 1.00 0.00 C ATOM 295 CG ARG A 18 -0.996 -10.641 7.218 1.00 0.00 C ATOM 296 CD ARG A 18 -1.490 -9.454 8.048 1.00 0.00 C ATOM 297 NE ARG A 18 -0.670 -9.318 9.273 1.00 0.00 N ATOM 298 CZ ARG A 18 -1.049 -8.615 10.361 1.00 0.00 C ATOM 299 NH1 ARG A 18 -2.239 -7.978 10.386 1.00 0.00 N ATOM 300 NH2 ARG A 18 -0.238 -8.559 11.401 1.00 0.00 N ATOM 0 H ARG A 18 -0.694 -9.472 3.629 1.00 0.00 H new ATOM 0 HA ARG A 18 0.375 -11.521 5.370 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.637 -9.499 5.504 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -2.463 -11.034 5.686 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.344 -11.572 7.665 1.00 0.00 H new ATOM 0 HG3 ARG A 18 0.094 -10.670 7.230 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -1.433 -8.539 7.459 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -2.537 -9.597 8.315 1.00 0.00 H new ATOM 0 HE ARG A 18 0.237 -9.784 9.296 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -2.860 -8.026 9.578 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -2.517 -7.449 11.213 1.00 0.00 H new ATOM 0 HH21 ARG A 18 0.660 -9.043 11.374 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -0.509 -8.032 12.231 1.00 0.00 H new ATOM 313 N LEU A 19 -1.682 -12.163 2.944 1.00 0.00 N ATOM 314 CA LEU A 19 -2.344 -13.217 2.193 1.00 0.00 C ATOM 315 C LEU A 19 -1.553 -13.497 0.914 1.00 0.00 C ATOM 316 O LEU A 19 -1.984 -14.286 0.074 1.00 0.00 O ATOM 317 CB LEU A 19 -3.810 -12.857 1.944 1.00 0.00 C ATOM 318 CG LEU A 19 -4.844 -13.721 2.670 1.00 0.00 C ATOM 319 CD1 LEU A 19 -5.242 -13.093 4.007 1.00 0.00 C ATOM 320 CD2 LEU A 19 -6.059 -13.987 1.778 1.00 0.00 C ATOM 0 H LEU A 19 -1.658 -11.257 2.477 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.361 -14.143 2.768 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -3.963 -11.818 2.237 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.002 -12.918 0.873 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.388 -14.686 2.891 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -5.978 -13.727 4.502 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -4.360 -12.997 4.641 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -5.672 -12.107 3.832 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -6.779 -14.603 2.317 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -6.525 -13.040 1.505 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -5.740 -14.508 0.875 1.00 0.00 H new ATOM 332 N VAL A 20 -0.411 -12.836 0.804 1.00 0.00 N ATOM 333 CA VAL A 20 0.444 -13.005 -0.359 1.00 0.00 C ATOM 334 C VAL A 20 0.693 -14.496 -0.592 1.00 0.00 C ATOM 335 O VAL A 20 0.419 -15.013 -1.673 1.00 0.00 O ATOM 336 CB VAL A 20 1.735 -12.203 -0.180 1.00 0.00 C ATOM 337 CG1 VAL A 20 2.429 -12.569 1.134 1.00 0.00 C ATOM 338 CG2 VAL A 20 2.674 -12.405 -1.371 1.00 0.00 C ATOM 0 H VAL A 20 -0.057 -12.182 1.502 1.00 0.00 H new ATOM 0 HA VAL A 20 -0.044 -12.615 -1.252 1.00 0.00 H new ATOM 0 HB VAL A 20 1.471 -11.146 -0.137 1.00 0.00 H new ATOM 0 HG11 VAL A 20 3.344 -11.985 1.237 1.00 0.00 H new ATOM 0 HG12 VAL A 20 1.764 -12.352 1.970 1.00 0.00 H new ATOM 0 HG13 VAL A 20 2.675 -13.631 1.132 1.00 0.00 H new ATOM 0 HG21 VAL A 20 3.584 -11.825 -1.219 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.928 -13.461 -1.459 1.00 0.00 H new ATOM 0 HG23 VAL A 20 2.180 -12.073 -2.284 1.00 0.00 H new ATOM 348 N THR A 21 1.208 -15.146 0.441 1.00 0.00 N ATOM 349 CA THR A 21 1.497 -16.567 0.362 1.00 0.00 C ATOM 350 C THR A 21 0.198 -17.373 0.307 1.00 0.00 C ATOM 351 O THR A 21 0.224 -18.603 0.315 1.00 0.00 O ATOM 352 CB THR A 21 2.389 -16.935 1.550 1.00 0.00 C ATOM 353 OG1 THR A 21 3.661 -17.194 0.962 1.00 0.00 O ATOM 354 CG2 THR A 21 1.995 -18.268 2.188 1.00 0.00 C ATOM 0 H THR A 21 1.433 -14.714 1.337 1.00 0.00 H new ATOM 0 HA THR A 21 2.034 -16.811 -0.555 1.00 0.00 H new ATOM 0 HB THR A 21 2.338 -16.145 2.300 1.00 0.00 H new ATOM 0 HG1 THR A 21 4.301 -17.439 1.662 1.00 0.00 H new ATOM 0 HG21 THR A 21 2.659 -18.481 3.025 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.967 -18.210 2.546 1.00 0.00 H new ATOM 0 HG23 THR A 21 2.077 -19.064 1.448 1.00 0.00 H new ATOM 362 N GLY A 22 -0.909 -16.648 0.251 1.00 0.00 N ATOM 363 CA GLY A 22 -2.217 -17.279 0.194 1.00 0.00 C ATOM 364 C GLY A 22 -2.311 -18.435 1.190 1.00 0.00 C ATOM 365 O GLY A 22 -2.941 -18.306 2.240 1.00 0.00 O ATOM 0 H GLY A 22 -0.927 -15.628 0.244 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -2.990 -16.542 0.412 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -2.404 -17.647 -0.815 1.00 0.00 H new TER 369 GLY A 22