USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 250 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 116 GLN : amide:sc= -0.124 X(o=-0.93,f=-1.4) USER MOD Set 1.2: A 125 MET CE :methyl -142:sc= -0.808 (180deg=-3.04!) USER MOD Set 2.1: A 92 CYS SG : rot -140:sc= 0.41 USER MOD Set 2.2: A 95 HIS : no HD1:sc= -0.113 K(o=1.3,f=-0.086) USER MOD Set 2.3: A 111 CYS SG : rot -80:sc= 0.865 USER MOD Set 2.4: A 114 CYS SG : rot 180:sc= 0.132 USER MOD Single : A 100 HIS : no HD1:sc= -0.0258 X(o=-0.026,f=-0.16) USER MOD Single : A 103 CYS SG : rot 20:sc= -0.119 USER MOD Single : A 105 LYS NZ :NH3+ -134:sc= -0.889 (180deg=-3.21!) USER MOD Single : A 108 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0207) USER MOD Single : A 117 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 46 N GLU A 90 10.691 4.768 -11.586 1.00 0.00 N ATOM 47 CA GLU A 90 10.531 5.861 -10.610 1.00 0.00 C ATOM 48 C GLU A 90 9.352 6.748 -11.014 1.00 0.00 C ATOM 49 O GLU A 90 9.510 7.678 -11.811 1.00 0.00 O ATOM 50 CB GLU A 90 11.850 6.689 -10.544 1.00 0.00 C ATOM 51 CG GLU A 90 13.104 5.848 -10.231 1.00 0.00 C ATOM 52 CD GLU A 90 14.411 6.630 -10.423 1.00 0.00 C ATOM 53 OE1 GLU A 90 14.974 7.127 -9.437 1.00 0.00 O ATOM 54 OE2 GLU A 90 14.861 6.764 -11.574 1.00 0.00 O ATOM 0 HA GLU A 90 10.325 5.448 -9.622 1.00 0.00 H new ATOM 0 HB2 GLU A 90 11.995 7.198 -11.497 1.00 0.00 H new ATOM 0 HB3 GLU A 90 11.744 7.462 -9.783 1.00 0.00 H new ATOM 0 HG2 GLU A 90 13.048 5.490 -9.203 1.00 0.00 H new ATOM 0 HG3 GLU A 90 13.115 4.968 -10.874 1.00 0.00 H new ATOM 61 N ARG A 91 8.155 6.411 -10.502 1.00 0.00 N ATOM 62 CA ARG A 91 6.915 7.155 -10.779 1.00 0.00 C ATOM 63 C ARG A 91 6.264 7.645 -9.480 1.00 0.00 C ATOM 64 O ARG A 91 6.238 6.929 -8.471 1.00 0.00 O ATOM 65 CB ARG A 91 5.889 6.306 -11.602 1.00 0.00 C ATOM 66 CG ARG A 91 6.269 6.078 -13.088 1.00 0.00 C ATOM 67 CD ARG A 91 7.254 4.922 -13.326 1.00 0.00 C ATOM 68 NE ARG A 91 6.629 3.609 -13.080 1.00 0.00 N ATOM 69 CZ ARG A 91 6.703 2.553 -13.901 1.00 0.00 C ATOM 70 NH1 ARG A 91 7.402 2.618 -15.022 1.00 0.00 N ATOM 71 NH2 ARG A 91 6.078 1.439 -13.587 1.00 0.00 N ATOM 0 H ARG A 91 8.021 5.612 -9.882 1.00 0.00 H new ATOM 0 HA ARG A 91 7.197 8.018 -11.383 1.00 0.00 H new ATOM 0 HB2 ARG A 91 5.773 5.336 -11.119 1.00 0.00 H new ATOM 0 HB3 ARG A 91 4.918 6.799 -11.563 1.00 0.00 H new ATOM 0 HG2 ARG A 91 5.359 5.886 -13.657 1.00 0.00 H new ATOM 0 HG3 ARG A 91 6.704 6.996 -13.483 1.00 0.00 H new ATOM 0 HD2 ARG A 91 7.621 4.963 -14.351 1.00 0.00 H new ATOM 0 HD3 ARG A 91 8.118 5.041 -12.673 1.00 0.00 H new ATOM 0 HE ARG A 91 6.098 3.496 -12.216 1.00 0.00 H new ATOM 0 HH11 ARG A 91 7.891 3.478 -15.269 1.00 0.00 H new ATOM 0 HH12 ARG A 91 7.452 1.808 -15.640 1.00 0.00 H new ATOM 0 HH21 ARG A 91 5.540 1.382 -12.722 1.00 0.00 H new ATOM 0 HH22 ARG A 91 6.131 0.632 -14.208 1.00 0.00 H new ATOM 85 N CYS A 92 5.773 8.902 -9.531 1.00 0.00 N ATOM 86 CA CYS A 92 4.921 9.483 -8.484 1.00 0.00 C ATOM 87 C CYS A 92 3.583 8.717 -8.522 1.00 0.00 C ATOM 88 O CYS A 92 2.755 8.971 -9.397 1.00 0.00 O ATOM 89 CB CYS A 92 4.706 11.012 -8.741 1.00 0.00 C ATOM 90 SG CYS A 92 4.162 11.986 -7.288 1.00 0.00 S ATOM 0 H CYS A 92 5.960 9.540 -10.304 1.00 0.00 H new ATOM 0 HA CYS A 92 5.384 9.391 -7.502 1.00 0.00 H new ATOM 0 HB2 CYS A 92 5.640 11.435 -9.112 1.00 0.00 H new ATOM 0 HB3 CYS A 92 3.966 11.129 -9.533 1.00 0.00 H new ATOM 0 HG CYS A 92 3.270 12.856 -7.658 1.00 0.00 H new ATOM 95 N ALA A 93 3.405 7.771 -7.579 1.00 0.00 N ATOM 96 CA ALA A 93 2.315 6.768 -7.612 1.00 0.00 C ATOM 97 C ALA A 93 0.906 7.387 -7.477 1.00 0.00 C ATOM 98 O ALA A 93 -0.098 6.715 -7.741 1.00 0.00 O ATOM 99 CB ALA A 93 2.561 5.711 -6.529 1.00 0.00 C ATOM 0 H ALA A 93 4.015 7.678 -6.767 1.00 0.00 H new ATOM 0 HA ALA A 93 2.334 6.300 -8.596 1.00 0.00 H new ATOM 0 HB1 ALA A 93 1.760 4.973 -6.553 1.00 0.00 H new ATOM 0 HB2 ALA A 93 3.515 5.217 -6.713 1.00 0.00 H new ATOM 0 HB3 ALA A 93 2.584 6.191 -5.551 1.00 0.00 H new ATOM 105 N VAL A 94 0.846 8.658 -7.052 1.00 0.00 N ATOM 106 CA VAL A 94 -0.411 9.415 -6.962 1.00 0.00 C ATOM 107 C VAL A 94 -0.985 9.706 -8.367 1.00 0.00 C ATOM 108 O VAL A 94 -2.175 9.491 -8.607 1.00 0.00 O ATOM 109 CB VAL A 94 -0.206 10.754 -6.158 1.00 0.00 C ATOM 110 CG1 VAL A 94 -1.510 11.592 -6.059 1.00 0.00 C ATOM 111 CG2 VAL A 94 0.376 10.462 -4.751 1.00 0.00 C ATOM 0 H VAL A 94 1.667 9.189 -6.761 1.00 0.00 H new ATOM 0 HA VAL A 94 -1.131 8.801 -6.422 1.00 0.00 H new ATOM 0 HB VAL A 94 0.512 11.357 -6.715 1.00 0.00 H new ATOM 0 HG11 VAL A 94 -1.314 12.504 -5.495 1.00 0.00 H new ATOM 0 HG12 VAL A 94 -1.853 11.851 -7.061 1.00 0.00 H new ATOM 0 HG13 VAL A 94 -2.279 11.010 -5.551 1.00 0.00 H new ATOM 0 HG21 VAL A 94 0.510 11.399 -4.211 1.00 0.00 H new ATOM 0 HG22 VAL A 94 -0.311 9.821 -4.199 1.00 0.00 H new ATOM 0 HG23 VAL A 94 1.338 9.960 -4.852 1.00 0.00 H new ATOM 121 N HIS A 95 -0.127 10.164 -9.305 1.00 0.00 N ATOM 122 CA HIS A 95 -0.581 10.591 -10.654 1.00 0.00 C ATOM 123 C HIS A 95 -0.342 9.471 -11.689 1.00 0.00 C ATOM 124 O HIS A 95 -1.171 9.231 -12.566 1.00 0.00 O ATOM 125 CB HIS A 95 0.169 11.872 -11.131 1.00 0.00 C ATOM 126 CG HIS A 95 0.607 12.820 -10.048 1.00 0.00 C ATOM 127 ND1 HIS A 95 -0.097 13.103 -8.905 1.00 0.00 N ATOM 128 CD2 HIS A 95 1.768 13.478 -9.932 1.00 0.00 C ATOM 129 CE1 HIS A 95 0.674 13.895 -8.148 1.00 0.00 C ATOM 130 NE2 HIS A 95 1.836 14.146 -8.736 1.00 0.00 N ATOM 0 H HIS A 95 0.879 10.249 -9.158 1.00 0.00 H new ATOM 0 HA HIS A 95 -1.646 10.808 -10.576 1.00 0.00 H new ATOM 0 HB2 HIS A 95 1.049 11.565 -11.696 1.00 0.00 H new ATOM 0 HB3 HIS A 95 -0.479 12.413 -11.820 1.00 0.00 H new ATOM 0 HD2 HIS A 95 2.547 13.482 -10.680 1.00 0.00 H new ATOM 0 HE1 HIS A 95 0.386 14.280 -7.181 1.00 0.00 H new ATOM 0 HE2 HIS A 95 2.607 14.710 -8.379 1.00 0.00 H new ATOM 138 N GLY A 96 0.813 8.793 -11.550 1.00 0.00 N ATOM 139 CA GLY A 96 1.285 7.796 -12.525 1.00 0.00 C ATOM 140 C GLY A 96 2.376 8.335 -13.459 1.00 0.00 C ATOM 141 O GLY A 96 2.836 7.614 -14.350 1.00 0.00 O ATOM 0 H GLY A 96 1.444 8.922 -10.759 1.00 0.00 H new ATOM 0 HA2 GLY A 96 1.670 6.928 -11.990 1.00 0.00 H new ATOM 0 HA3 GLY A 96 0.440 7.453 -13.123 1.00 0.00 H new ATOM 145 N GLU A 97 2.802 9.605 -13.250 1.00 0.00 N ATOM 146 CA GLU A 97 3.893 10.229 -14.036 1.00 0.00 C ATOM 147 C GLU A 97 5.251 9.801 -13.466 1.00 0.00 C ATOM 148 O GLU A 97 5.350 9.519 -12.268 1.00 0.00 O ATOM 149 CB GLU A 97 3.795 11.781 -14.007 1.00 0.00 C ATOM 150 CG GLU A 97 4.106 12.428 -12.635 1.00 0.00 C ATOM 151 CD GLU A 97 4.016 13.960 -12.654 1.00 0.00 C ATOM 152 OE1 GLU A 97 5.049 14.652 -12.486 1.00 0.00 O ATOM 153 OE2 GLU A 97 2.893 14.465 -12.814 1.00 0.00 O ATOM 0 H GLU A 97 2.404 10.219 -12.540 1.00 0.00 H new ATOM 0 HA GLU A 97 3.796 9.895 -15.069 1.00 0.00 H new ATOM 0 HB2 GLU A 97 4.483 12.188 -14.748 1.00 0.00 H new ATOM 0 HB3 GLU A 97 2.790 12.073 -14.311 1.00 0.00 H new ATOM 0 HG2 GLU A 97 3.411 12.039 -11.891 1.00 0.00 H new ATOM 0 HG3 GLU A 97 5.107 12.133 -12.320 1.00 0.00 H new ATOM 160 N ARG A 98 6.284 9.777 -14.321 1.00 0.00 N ATOM 161 CA ARG A 98 7.672 9.514 -13.912 1.00 0.00 C ATOM 162 C ARG A 98 8.195 10.713 -13.104 1.00 0.00 C ATOM 163 O ARG A 98 8.221 11.843 -13.616 1.00 0.00 O ATOM 164 CB ARG A 98 8.561 9.241 -15.152 1.00 0.00 C ATOM 165 CG ARG A 98 10.035 8.909 -14.830 1.00 0.00 C ATOM 166 CD ARG A 98 10.834 8.534 -16.090 1.00 0.00 C ATOM 167 NE ARG A 98 10.798 9.606 -17.101 1.00 0.00 N ATOM 168 CZ ARG A 98 10.944 9.442 -18.420 1.00 0.00 C ATOM 169 NH1 ARG A 98 11.152 8.239 -18.949 1.00 0.00 N ATOM 170 NH2 ARG A 98 10.878 10.496 -19.207 1.00 0.00 N ATOM 0 H ARG A 98 6.179 9.941 -15.322 1.00 0.00 H new ATOM 0 HA ARG A 98 7.706 8.624 -13.284 1.00 0.00 H new ATOM 0 HB2 ARG A 98 8.131 8.413 -15.715 1.00 0.00 H new ATOM 0 HB3 ARG A 98 8.533 10.116 -15.801 1.00 0.00 H new ATOM 0 HG2 ARG A 98 10.502 9.768 -14.348 1.00 0.00 H new ATOM 0 HG3 ARG A 98 10.073 8.084 -14.119 1.00 0.00 H new ATOM 0 HD2 ARG A 98 11.869 8.328 -15.816 1.00 0.00 H new ATOM 0 HD3 ARG A 98 10.428 7.617 -16.518 1.00 0.00 H new ATOM 0 HE ARG A 98 10.648 10.557 -16.765 1.00 0.00 H new ATOM 0 HH11 ARG A 98 11.203 7.418 -18.345 1.00 0.00 H new ATOM 0 HH12 ARG A 98 11.261 8.137 -19.958 1.00 0.00 H new ATOM 0 HH21 ARG A 98 10.718 11.421 -18.808 1.00 0.00 H new ATOM 0 HH22 ARG A 98 10.987 10.387 -20.215 1.00 0.00 H new ATOM 184 N LEU A 99 8.583 10.469 -11.837 1.00 0.00 N ATOM 185 CA LEU A 99 9.050 11.531 -10.936 1.00 0.00 C ATOM 186 C LEU A 99 10.490 11.928 -11.310 1.00 0.00 C ATOM 187 O LEU A 99 11.305 11.057 -11.632 1.00 0.00 O ATOM 188 CB LEU A 99 8.909 11.087 -9.435 1.00 0.00 C ATOM 189 CG LEU A 99 9.792 9.886 -8.905 1.00 0.00 C ATOM 190 CD1 LEU A 99 11.230 10.309 -8.506 1.00 0.00 C ATOM 191 CD2 LEU A 99 9.098 9.155 -7.727 1.00 0.00 C ATOM 0 H LEU A 99 8.581 9.540 -11.417 1.00 0.00 H new ATOM 0 HA LEU A 99 8.425 12.416 -11.053 1.00 0.00 H new ATOM 0 HB2 LEU A 99 9.127 11.955 -8.813 1.00 0.00 H new ATOM 0 HB3 LEU A 99 7.864 10.827 -9.265 1.00 0.00 H new ATOM 0 HG LEU A 99 9.889 9.197 -9.744 1.00 0.00 H new ATOM 0 HD11 LEU A 99 11.780 9.438 -8.152 1.00 0.00 H new ATOM 0 HD12 LEU A 99 11.739 10.732 -9.372 1.00 0.00 H new ATOM 0 HD13 LEU A 99 11.183 11.055 -7.713 1.00 0.00 H new ATOM 0 HD21 LEU A 99 9.729 8.335 -7.385 1.00 0.00 H new ATOM 0 HD22 LEU A 99 8.938 9.856 -6.908 1.00 0.00 H new ATOM 0 HD23 LEU A 99 8.138 8.760 -8.059 1.00 0.00 H new ATOM 203 N HIS A 100 10.757 13.245 -11.334 1.00 0.00 N ATOM 204 CA HIS A 100 12.108 13.804 -11.510 1.00 0.00 C ATOM 205 C HIS A 100 12.168 15.205 -10.860 1.00 0.00 C ATOM 206 O HIS A 100 11.773 16.206 -11.469 1.00 0.00 O ATOM 207 CB HIS A 100 12.480 13.888 -13.024 1.00 0.00 C ATOM 208 CG HIS A 100 13.147 12.665 -13.591 1.00 0.00 C ATOM 209 ND1 HIS A 100 12.494 11.709 -14.326 1.00 0.00 N ATOM 210 CD2 HIS A 100 14.447 12.268 -13.536 1.00 0.00 C ATOM 211 CE1 HIS A 100 13.392 10.789 -14.689 1.00 0.00 C ATOM 212 NE2 HIS A 100 14.594 11.081 -14.238 1.00 0.00 N ATOM 0 H HIS A 100 10.035 13.958 -11.231 1.00 0.00 H new ATOM 0 HA HIS A 100 12.831 13.148 -11.025 1.00 0.00 H new ATOM 0 HB2 HIS A 100 11.572 14.083 -13.594 1.00 0.00 H new ATOM 0 HB3 HIS A 100 13.140 14.743 -13.172 1.00 0.00 H new ATOM 0 HD2 HIS A 100 15.240 12.794 -13.026 1.00 0.00 H new ATOM 0 HE1 HIS A 100 13.161 9.914 -15.279 1.00 0.00 H new ATOM 0 HE2 HIS A 100 15.452 10.547 -14.376 1.00 0.00 H new ATOM 220 N LEU A 101 12.612 15.224 -9.594 1.00 0.00 N ATOM 221 CA LEU A 101 12.944 16.444 -8.820 1.00 0.00 C ATOM 222 C LEU A 101 13.610 15.980 -7.514 1.00 0.00 C ATOM 223 O LEU A 101 13.313 14.888 -7.037 1.00 0.00 O ATOM 224 CB LEU A 101 11.664 17.323 -8.549 1.00 0.00 C ATOM 225 CG LEU A 101 11.853 18.789 -7.998 1.00 0.00 C ATOM 226 CD1 LEU A 101 12.117 18.846 -6.477 1.00 0.00 C ATOM 227 CD2 LEU A 101 12.926 19.557 -8.791 1.00 0.00 C ATOM 0 H LEU A 101 12.756 14.368 -9.059 1.00 0.00 H new ATOM 0 HA LEU A 101 13.624 17.083 -9.383 1.00 0.00 H new ATOM 0 HB2 LEU A 101 11.106 17.391 -9.483 1.00 0.00 H new ATOM 0 HB3 LEU A 101 11.036 16.782 -7.841 1.00 0.00 H new ATOM 0 HG LEU A 101 10.898 19.291 -8.151 1.00 0.00 H new ATOM 0 HD11 LEU A 101 12.237 19.884 -6.167 1.00 0.00 H new ATOM 0 HD12 LEU A 101 11.275 18.404 -5.945 1.00 0.00 H new ATOM 0 HD13 LEU A 101 13.026 18.291 -6.244 1.00 0.00 H new ATOM 0 HD21 LEU A 101 13.029 20.563 -8.384 1.00 0.00 H new ATOM 0 HD22 LEU A 101 13.879 19.034 -8.713 1.00 0.00 H new ATOM 0 HD23 LEU A 101 12.630 19.618 -9.838 1.00 0.00 H new ATOM 239 N PHE A 102 14.512 16.783 -6.949 1.00 0.00 N ATOM 240 CA PHE A 102 15.136 16.485 -5.649 1.00 0.00 C ATOM 241 C PHE A 102 15.225 17.778 -4.830 1.00 0.00 C ATOM 242 O PHE A 102 15.958 18.698 -5.195 1.00 0.00 O ATOM 243 CB PHE A 102 16.529 15.839 -5.850 1.00 0.00 C ATOM 244 CG PHE A 102 17.203 15.367 -4.554 1.00 0.00 C ATOM 245 CD1 PHE A 102 18.062 16.198 -3.833 1.00 0.00 C ATOM 246 CD2 PHE A 102 16.955 14.087 -4.052 1.00 0.00 C ATOM 247 CE1 PHE A 102 18.661 15.761 -2.668 1.00 0.00 C ATOM 248 CE2 PHE A 102 17.560 13.651 -2.883 1.00 0.00 C ATOM 249 CZ PHE A 102 18.408 14.490 -2.190 1.00 0.00 C ATOM 0 H PHE A 102 14.833 17.654 -7.372 1.00 0.00 H new ATOM 0 HA PHE A 102 14.526 15.766 -5.102 1.00 0.00 H new ATOM 0 HB2 PHE A 102 16.427 14.988 -6.523 1.00 0.00 H new ATOM 0 HB3 PHE A 102 17.182 16.559 -6.343 1.00 0.00 H new ATOM 0 HD1 PHE A 102 18.261 17.197 -4.191 1.00 0.00 H new ATOM 0 HD2 PHE A 102 16.283 13.428 -4.582 1.00 0.00 H new ATOM 0 HE1 PHE A 102 19.330 16.415 -2.129 1.00 0.00 H new ATOM 0 HE2 PHE A 102 17.367 12.654 -2.515 1.00 0.00 H new ATOM 0 HZ PHE A 102 18.873 14.154 -1.275 1.00 0.00 H new ATOM 259 N CYS A 103 14.432 17.858 -3.751 1.00 0.00 N ATOM 260 CA CYS A 103 14.487 18.989 -2.812 1.00 0.00 C ATOM 261 C CYS A 103 15.608 18.731 -1.794 1.00 0.00 C ATOM 262 O CYS A 103 15.776 17.591 -1.347 1.00 0.00 O ATOM 263 CB CYS A 103 13.130 19.174 -2.101 1.00 0.00 C ATOM 264 SG CYS A 103 13.042 20.637 -1.044 1.00 0.00 S ATOM 0 H CYS A 103 13.741 17.149 -3.506 1.00 0.00 H new ATOM 0 HA CYS A 103 14.697 19.909 -3.358 1.00 0.00 H new ATOM 0 HB2 CYS A 103 12.344 19.235 -2.853 1.00 0.00 H new ATOM 0 HB3 CYS A 103 12.925 18.290 -1.497 1.00 0.00 H new ATOM 0 HG CYS A 103 13.973 21.477 -1.387 1.00 0.00 H new ATOM 270 N GLU A 104 16.371 19.778 -1.441 1.00 0.00 N ATOM 271 CA GLU A 104 17.551 19.646 -0.561 1.00 0.00 C ATOM 272 C GLU A 104 17.117 19.401 0.898 1.00 0.00 C ATOM 273 O GLU A 104 17.536 18.417 1.518 1.00 0.00 O ATOM 274 CB GLU A 104 18.449 20.910 -0.650 1.00 0.00 C ATOM 275 CG GLU A 104 18.790 21.362 -2.083 1.00 0.00 C ATOM 276 CD GLU A 104 19.417 20.261 -2.952 1.00 0.00 C ATOM 277 OE1 GLU A 104 18.696 19.647 -3.773 1.00 0.00 O ATOM 278 OE2 GLU A 104 20.627 20.006 -2.808 1.00 0.00 O ATOM 0 H GLU A 104 16.193 20.733 -1.752 1.00 0.00 H new ATOM 0 HA GLU A 104 18.130 18.787 -0.900 1.00 0.00 H new ATOM 0 HB2 GLU A 104 17.949 21.730 -0.135 1.00 0.00 H new ATOM 0 HB3 GLU A 104 19.378 20.716 -0.114 1.00 0.00 H new ATOM 0 HG2 GLU A 104 17.881 21.719 -2.567 1.00 0.00 H new ATOM 0 HG3 GLU A 104 19.477 22.207 -2.033 1.00 0.00 H new ATOM 285 N LYS A 105 16.253 20.291 1.418 1.00 0.00 N ATOM 286 CA LYS A 105 15.742 20.219 2.813 1.00 0.00 C ATOM 287 C LYS A 105 14.901 18.959 3.067 1.00 0.00 C ATOM 288 O LYS A 105 14.920 18.398 4.172 1.00 0.00 O ATOM 289 CB LYS A 105 14.899 21.470 3.156 1.00 0.00 C ATOM 290 CG LYS A 105 13.710 21.737 2.208 1.00 0.00 C ATOM 291 CD LYS A 105 12.818 22.933 2.641 1.00 0.00 C ATOM 292 CE LYS A 105 13.537 24.308 2.624 1.00 0.00 C ATOM 293 NZ LYS A 105 14.532 24.483 3.726 1.00 0.00 N ATOM 0 H LYS A 105 15.885 21.082 0.890 1.00 0.00 H new ATOM 0 HA LYS A 105 16.619 20.176 3.458 1.00 0.00 H new ATOM 0 HB2 LYS A 105 14.518 21.365 4.172 1.00 0.00 H new ATOM 0 HB3 LYS A 105 15.552 22.343 3.149 1.00 0.00 H new ATOM 0 HG2 LYS A 105 14.093 21.926 1.205 1.00 0.00 H new ATOM 0 HG3 LYS A 105 13.095 20.839 2.151 1.00 0.00 H new ATOM 0 HD2 LYS A 105 11.951 22.982 1.982 1.00 0.00 H new ATOM 0 HD3 LYS A 105 12.443 22.745 3.647 1.00 0.00 H new ATOM 0 HE2 LYS A 105 14.044 24.431 1.667 1.00 0.00 H new ATOM 0 HE3 LYS A 105 12.790 25.099 2.693 1.00 0.00 H new ATOM 0 HZ1 LYS A 105 14.403 25.417 4.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 105 14.391 23.742 4.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 105 15.495 24.412 3.339 1.00 0.00 H new ATOM 307 N ASP A 106 14.157 18.532 2.046 1.00 0.00 N ATOM 308 CA ASP A 106 13.266 17.367 2.145 1.00 0.00 C ATOM 309 C ASP A 106 14.072 16.077 1.929 1.00 0.00 C ATOM 310 O ASP A 106 13.785 15.046 2.540 1.00 0.00 O ATOM 311 CB ASP A 106 12.142 17.503 1.087 1.00 0.00 C ATOM 312 CG ASP A 106 10.976 16.514 1.250 1.00 0.00 C ATOM 313 OD1 ASP A 106 10.641 16.154 2.397 1.00 0.00 O ATOM 314 OD2 ASP A 106 10.333 16.169 0.236 1.00 0.00 O ATOM 0 H ASP A 106 14.152 18.979 1.129 1.00 0.00 H new ATOM 0 HA ASP A 106 12.815 17.322 3.136 1.00 0.00 H new ATOM 0 HB2 ASP A 106 11.747 18.518 1.127 1.00 0.00 H new ATOM 0 HB3 ASP A 106 12.577 17.369 0.097 1.00 0.00 H new ATOM 319 N GLY A 107 15.109 16.180 1.069 1.00 0.00 N ATOM 320 CA GLY A 107 16.003 15.060 0.748 1.00 0.00 C ATOM 321 C GLY A 107 15.295 13.884 0.079 1.00 0.00 C ATOM 322 O GLY A 107 15.752 12.741 0.172 1.00 0.00 O ATOM 0 H GLY A 107 15.345 17.044 0.581 1.00 0.00 H new ATOM 0 HA2 GLY A 107 16.797 15.416 0.091 1.00 0.00 H new ATOM 0 HA3 GLY A 107 16.480 14.712 1.665 1.00 0.00 H new ATOM 326 N LYS A 108 14.174 14.178 -0.598 1.00 0.00 N ATOM 327 CA LYS A 108 13.316 13.175 -1.251 1.00 0.00 C ATOM 328 C LYS A 108 13.229 13.462 -2.754 1.00 0.00 C ATOM 329 O LYS A 108 13.316 14.626 -3.184 1.00 0.00 O ATOM 330 CB LYS A 108 11.892 13.195 -0.628 1.00 0.00 C ATOM 331 CG LYS A 108 11.838 12.768 0.859 1.00 0.00 C ATOM 332 CD LYS A 108 10.418 12.881 1.482 1.00 0.00 C ATOM 333 CE LYS A 108 9.360 12.039 0.753 1.00 0.00 C ATOM 334 NZ LYS A 108 9.706 10.599 0.752 1.00 0.00 N ATOM 0 H LYS A 108 13.833 15.133 -0.709 1.00 0.00 H new ATOM 0 HA LYS A 108 13.753 12.188 -1.098 1.00 0.00 H new ATOM 0 HB2 LYS A 108 11.483 14.201 -0.719 1.00 0.00 H new ATOM 0 HB3 LYS A 108 11.246 12.534 -1.207 1.00 0.00 H new ATOM 0 HG2 LYS A 108 12.184 11.738 0.947 1.00 0.00 H new ATOM 0 HG3 LYS A 108 12.529 13.386 1.432 1.00 0.00 H new ATOM 0 HD2 LYS A 108 10.462 12.570 2.526 1.00 0.00 H new ATOM 0 HD3 LYS A 108 10.108 13.926 1.473 1.00 0.00 H new ATOM 0 HE2 LYS A 108 8.391 12.179 1.232 1.00 0.00 H new ATOM 0 HE3 LYS A 108 9.262 12.390 -0.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 108 8.943 10.059 0.296 1.00 0.00 H new ATOM 0 HZ2 LYS A 108 10.593 10.455 0.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 108 9.825 10.270 1.731 1.00 0.00 H new ATOM 348 N ALA A 109 13.045 12.384 -3.533 1.00 0.00 N ATOM 349 CA ALA A 109 12.869 12.450 -4.982 1.00 0.00 C ATOM 350 C ALA A 109 11.392 12.732 -5.298 1.00 0.00 C ATOM 351 O ALA A 109 10.540 11.842 -5.213 1.00 0.00 O ATOM 352 CB ALA A 109 13.350 11.136 -5.624 1.00 0.00 C ATOM 0 H ALA A 109 13.015 11.433 -3.164 1.00 0.00 H new ATOM 0 HA ALA A 109 13.467 13.260 -5.400 1.00 0.00 H new ATOM 0 HB1 ALA A 109 13.217 11.189 -6.705 1.00 0.00 H new ATOM 0 HB2 ALA A 109 14.405 10.984 -5.395 1.00 0.00 H new ATOM 0 HB3 ALA A 109 12.769 10.303 -5.227 1.00 0.00 H new ATOM 358 N LEU A 110 11.104 14.002 -5.605 1.00 0.00 N ATOM 359 CA LEU A 110 9.753 14.474 -5.934 1.00 0.00 C ATOM 360 C LEU A 110 9.509 14.385 -7.457 1.00 0.00 C ATOM 361 O LEU A 110 10.370 13.926 -8.214 1.00 0.00 O ATOM 362 CB LEU A 110 9.572 15.938 -5.430 1.00 0.00 C ATOM 363 CG LEU A 110 10.023 16.227 -3.953 1.00 0.00 C ATOM 364 CD1 LEU A 110 9.767 17.705 -3.558 1.00 0.00 C ATOM 365 CD2 LEU A 110 9.361 15.247 -2.947 1.00 0.00 C ATOM 0 H LEU A 110 11.809 14.739 -5.632 1.00 0.00 H new ATOM 0 HA LEU A 110 9.020 13.839 -5.437 1.00 0.00 H new ATOM 0 HB2 LEU A 110 10.129 16.599 -6.093 1.00 0.00 H new ATOM 0 HB3 LEU A 110 8.519 16.205 -5.525 1.00 0.00 H new ATOM 0 HG LEU A 110 11.099 16.058 -3.907 1.00 0.00 H new ATOM 0 HD11 LEU A 110 10.091 17.868 -2.530 1.00 0.00 H new ATOM 0 HD12 LEU A 110 10.327 18.362 -4.224 1.00 0.00 H new ATOM 0 HD13 LEU A 110 8.703 17.925 -3.642 1.00 0.00 H new ATOM 0 HD21 LEU A 110 9.698 15.480 -1.937 1.00 0.00 H new ATOM 0 HD22 LEU A 110 8.277 15.348 -3.000 1.00 0.00 H new ATOM 0 HD23 LEU A 110 9.642 14.224 -3.197 1.00 0.00 H new ATOM 377 N CYS A 111 8.319 14.823 -7.893 1.00 0.00 N ATOM 378 CA CYS A 111 7.970 14.941 -9.323 1.00 0.00 C ATOM 379 C CYS A 111 7.809 16.423 -9.673 1.00 0.00 C ATOM 380 O CYS A 111 7.894 17.275 -8.781 1.00 0.00 O ATOM 381 CB CYS A 111 6.654 14.196 -9.637 1.00 0.00 C ATOM 382 SG CYS A 111 5.151 15.154 -9.268 1.00 0.00 S ATOM 0 H CYS A 111 7.567 15.107 -7.265 1.00 0.00 H new ATOM 0 HA CYS A 111 8.767 14.493 -9.916 1.00 0.00 H new ATOM 0 HB2 CYS A 111 6.647 13.922 -10.692 1.00 0.00 H new ATOM 0 HB3 CYS A 111 6.629 13.268 -9.066 1.00 0.00 H new ATOM 0 HG CYS A 111 4.899 15.092 -7.994 1.00 0.00 H new ATOM 387 N TRP A 112 7.528 16.718 -10.953 1.00 0.00 N ATOM 388 CA TRP A 112 7.347 18.101 -11.428 1.00 0.00 C ATOM 389 C TRP A 112 6.126 18.787 -10.759 1.00 0.00 C ATOM 390 O TRP A 112 6.261 19.882 -10.209 1.00 0.00 O ATOM 391 CB TRP A 112 7.201 18.125 -12.968 1.00 0.00 C ATOM 392 CG TRP A 112 7.069 19.525 -13.531 1.00 0.00 C ATOM 393 CD1 TRP A 112 8.042 20.482 -13.573 1.00 0.00 C ATOM 394 CD2 TRP A 112 5.899 20.128 -14.105 1.00 0.00 C ATOM 395 NE1 TRP A 112 7.551 21.633 -14.132 1.00 0.00 N ATOM 396 CE2 TRP A 112 6.240 21.444 -14.464 1.00 0.00 C ATOM 397 CE3 TRP A 112 4.595 19.686 -14.336 1.00 0.00 C ATOM 398 CZ2 TRP A 112 5.333 22.316 -15.061 1.00 0.00 C ATOM 399 CZ3 TRP A 112 3.689 20.550 -14.927 1.00 0.00 C ATOM 400 CH2 TRP A 112 4.062 21.854 -15.279 1.00 0.00 C ATOM 0 H TRP A 112 7.421 16.013 -11.682 1.00 0.00 H new ATOM 0 HA TRP A 112 8.236 18.665 -11.144 1.00 0.00 H new ATOM 0 HB2 TRP A 112 8.068 17.640 -13.417 1.00 0.00 H new ATOM 0 HB3 TRP A 112 6.326 17.541 -13.253 1.00 0.00 H new ATOM 0 HD1 TRP A 112 9.053 20.351 -13.217 1.00 0.00 H new ATOM 0 HE1 TRP A 112 8.080 22.493 -14.277 1.00 0.00 H new ATOM 0 HE3 TRP A 112 4.298 18.686 -14.058 1.00 0.00 H new ATOM 0 HZ2 TRP A 112 5.621 23.318 -15.341 1.00 0.00 H new ATOM 0 HZ3 TRP A 112 2.681 20.214 -15.119 1.00 0.00 H new ATOM 0 HH2 TRP A 112 3.332 22.509 -15.732 1.00 0.00 H new ATOM 411 N VAL A 113 4.954 18.117 -10.793 1.00 0.00 N ATOM 412 CA VAL A 113 3.668 18.693 -10.307 1.00 0.00 C ATOM 413 C VAL A 113 3.714 19.034 -8.800 1.00 0.00 C ATOM 414 O VAL A 113 3.328 20.138 -8.402 1.00 0.00 O ATOM 415 CB VAL A 113 2.452 17.745 -10.636 1.00 0.00 C ATOM 416 CG1 VAL A 113 1.111 18.281 -10.055 1.00 0.00 C ATOM 417 CG2 VAL A 113 2.340 17.548 -12.168 1.00 0.00 C ATOM 0 H VAL A 113 4.866 17.167 -11.154 1.00 0.00 H new ATOM 0 HA VAL A 113 3.520 19.630 -10.844 1.00 0.00 H new ATOM 0 HB VAL A 113 2.643 16.784 -10.158 1.00 0.00 H new ATOM 0 HG11 VAL A 113 0.304 17.593 -10.308 1.00 0.00 H new ATOM 0 HG12 VAL A 113 1.191 18.363 -8.971 1.00 0.00 H new ATOM 0 HG13 VAL A 113 0.898 19.263 -10.478 1.00 0.00 H new ATOM 0 HG21 VAL A 113 1.498 16.892 -12.390 1.00 0.00 H new ATOM 0 HG22 VAL A 113 2.184 18.514 -12.649 1.00 0.00 H new ATOM 0 HG23 VAL A 113 3.259 17.099 -12.545 1.00 0.00 H new ATOM 427 N CYS A 114 4.239 18.099 -7.978 1.00 0.00 N ATOM 428 CA CYS A 114 4.327 18.282 -6.499 1.00 0.00 C ATOM 429 C CYS A 114 5.352 19.371 -6.115 1.00 0.00 C ATOM 430 O CYS A 114 5.244 19.986 -5.049 1.00 0.00 O ATOM 431 CB CYS A 114 4.699 16.958 -5.789 1.00 0.00 C ATOM 432 SG CYS A 114 3.445 15.639 -5.899 1.00 0.00 S ATOM 0 H CYS A 114 4.610 17.208 -8.307 1.00 0.00 H new ATOM 0 HA CYS A 114 3.339 18.601 -6.168 1.00 0.00 H new ATOM 0 HB2 CYS A 114 5.632 16.587 -6.213 1.00 0.00 H new ATOM 0 HB3 CYS A 114 4.889 17.170 -4.737 1.00 0.00 H new ATOM 0 HG CYS A 114 3.870 14.583 -5.271 1.00 0.00 H new ATOM 437 N ALA A 115 6.335 19.600 -6.992 1.00 0.00 N ATOM 438 CA ALA A 115 7.443 20.528 -6.731 1.00 0.00 C ATOM 439 C ALA A 115 7.049 21.971 -7.066 1.00 0.00 C ATOM 440 O ALA A 115 7.184 22.879 -6.235 1.00 0.00 O ATOM 441 CB ALA A 115 8.641 20.099 -7.566 1.00 0.00 C ATOM 0 H ALA A 115 6.386 19.147 -7.904 1.00 0.00 H new ATOM 0 HA ALA A 115 7.695 20.497 -5.671 1.00 0.00 H new ATOM 0 HB1 ALA A 115 9.474 20.779 -7.384 1.00 0.00 H new ATOM 0 HB2 ALA A 115 8.933 19.086 -7.290 1.00 0.00 H new ATOM 0 HB3 ALA A 115 8.376 20.125 -8.623 1.00 0.00 H new ATOM 447 N GLN A 116 6.532 22.147 -8.290 1.00 0.00 N ATOM 448 CA GLN A 116 6.228 23.464 -8.866 1.00 0.00 C ATOM 449 C GLN A 116 4.882 24.004 -8.369 1.00 0.00 C ATOM 450 O GLN A 116 4.552 25.168 -8.616 1.00 0.00 O ATOM 451 CB GLN A 116 6.289 23.401 -10.408 1.00 0.00 C ATOM 452 CG GLN A 116 7.654 22.958 -10.971 1.00 0.00 C ATOM 453 CD GLN A 116 8.839 23.760 -10.423 1.00 0.00 C ATOM 454 OE1 GLN A 116 9.479 23.365 -9.443 1.00 0.00 O ATOM 455 NE2 GLN A 116 9.131 24.900 -11.038 1.00 0.00 N ATOM 0 H GLN A 116 6.311 21.371 -8.914 1.00 0.00 H new ATOM 0 HA GLN A 116 6.988 24.168 -8.526 1.00 0.00 H new ATOM 0 HB2 GLN A 116 5.522 22.712 -10.762 1.00 0.00 H new ATOM 0 HB3 GLN A 116 6.045 24.384 -10.810 1.00 0.00 H new ATOM 0 HG2 GLN A 116 7.805 21.903 -10.743 1.00 0.00 H new ATOM 0 HG3 GLN A 116 7.636 23.050 -12.057 1.00 0.00 H new ATOM 0 HE21 GLN A 116 8.583 25.199 -11.845 1.00 0.00 H new ATOM 0 HE22 GLN A 116 9.903 25.477 -10.703 1.00 0.00 H new ATOM 464 N SER A 117 4.091 23.148 -7.695 1.00 0.00 N ATOM 465 CA SER A 117 2.998 23.612 -6.839 1.00 0.00 C ATOM 466 C SER A 117 3.641 24.170 -5.559 1.00 0.00 C ATOM 467 O SER A 117 3.967 23.412 -4.640 1.00 0.00 O ATOM 468 CB SER A 117 2.014 22.465 -6.522 1.00 0.00 C ATOM 469 OG SER A 117 0.907 22.921 -5.758 1.00 0.00 O ATOM 0 H SER A 117 4.193 22.134 -7.731 1.00 0.00 H new ATOM 0 HA SER A 117 2.414 24.383 -7.341 1.00 0.00 H new ATOM 0 HB2 SER A 117 1.657 22.024 -7.453 1.00 0.00 H new ATOM 0 HB3 SER A 117 2.535 21.679 -5.975 1.00 0.00 H new ATOM 0 HG SER A 117 0.304 22.171 -5.576 1.00 0.00 H new ATOM 591 N ALA A 124 15.251 25.587 -1.851 1.00 0.00 N ATOM 592 CA ALA A 124 16.449 24.944 -2.408 1.00 0.00 C ATOM 593 C ALA A 124 16.046 23.554 -2.918 1.00 0.00 C ATOM 594 O ALA A 124 15.586 22.704 -2.140 1.00 0.00 O ATOM 595 CB ALA A 124 17.565 24.870 -1.359 1.00 0.00 C ATOM 0 HA ALA A 124 16.846 25.530 -3.237 1.00 0.00 H new ATOM 0 HB1 ALA A 124 18.442 24.390 -1.794 1.00 0.00 H new ATOM 0 HB2 ALA A 124 17.826 25.877 -1.034 1.00 0.00 H new ATOM 0 HB3 ALA A 124 17.221 24.290 -0.503 1.00 0.00 H new ATOM 601 N MET A 125 16.198 23.352 -4.236 1.00 0.00 N ATOM 602 CA MET A 125 15.686 22.173 -4.946 1.00 0.00 C ATOM 603 C MET A 125 16.382 22.058 -6.316 1.00 0.00 C ATOM 604 O MET A 125 16.295 22.971 -7.147 1.00 0.00 O ATOM 605 CB MET A 125 14.127 22.277 -5.091 1.00 0.00 C ATOM 606 CG MET A 125 13.620 23.630 -5.647 1.00 0.00 C ATOM 607 SD MET A 125 11.833 23.852 -5.513 1.00 0.00 S ATOM 608 CE MET A 125 11.216 22.540 -6.554 1.00 0.00 C ATOM 0 H MET A 125 16.685 24.010 -4.844 1.00 0.00 H new ATOM 0 HA MET A 125 15.906 21.268 -4.379 1.00 0.00 H new ATOM 0 HB2 MET A 125 13.782 21.478 -5.747 1.00 0.00 H new ATOM 0 HB3 MET A 125 13.672 22.107 -4.115 1.00 0.00 H new ATOM 0 HG2 MET A 125 14.118 24.440 -5.114 1.00 0.00 H new ATOM 0 HG3 MET A 125 13.909 23.712 -6.695 1.00 0.00 H new ATOM 0 HE1 MET A 125 10.342 22.891 -7.102 1.00 0.00 H new ATOM 0 HE2 MET A 125 11.991 22.241 -7.260 1.00 0.00 H new ATOM 0 HE3 MET A 125 10.938 21.686 -5.937 1.00 0.00 H new ATOM 618 N VAL A 126 17.124 20.955 -6.520 1.00 0.00 N ATOM 619 CA VAL A 126 17.767 20.646 -7.816 1.00 0.00 C ATOM 620 C VAL A 126 16.824 19.766 -8.680 1.00 0.00 C ATOM 621 O VAL A 126 16.185 18.841 -8.157 1.00 0.00 O ATOM 622 CB VAL A 126 19.171 19.937 -7.638 1.00 0.00 C ATOM 623 CG1 VAL A 126 20.143 20.825 -6.823 1.00 0.00 C ATOM 624 CG2 VAL A 126 19.030 18.537 -6.996 1.00 0.00 C ATOM 0 H VAL A 126 17.296 20.255 -5.798 1.00 0.00 H new ATOM 0 HA VAL A 126 17.949 21.593 -8.324 1.00 0.00 H new ATOM 0 HB VAL A 126 19.592 19.797 -8.634 1.00 0.00 H new ATOM 0 HG11 VAL A 126 21.100 20.314 -6.716 1.00 0.00 H new ATOM 0 HG12 VAL A 126 20.293 21.771 -7.342 1.00 0.00 H new ATOM 0 HG13 VAL A 126 19.721 21.016 -5.836 1.00 0.00 H new ATOM 0 HG21 VAL A 126 20.016 18.084 -6.891 1.00 0.00 H new ATOM 0 HG22 VAL A 126 18.568 18.632 -6.013 1.00 0.00 H new ATOM 0 HG23 VAL A 126 18.407 17.907 -7.630 1.00 0.00 H new ATOM 634 N PRO A 127 16.664 20.070 -10.003 1.00 0.00 N ATOM 635 CA PRO A 127 15.893 19.210 -10.921 1.00 0.00 C ATOM 636 C PRO A 127 16.678 17.937 -11.304 1.00 0.00 C ATOM 637 O PRO A 127 17.803 18.017 -11.817 1.00 0.00 O ATOM 638 CB PRO A 127 15.644 20.140 -12.136 1.00 0.00 C ATOM 639 CG PRO A 127 16.819 21.066 -12.148 1.00 0.00 C ATOM 640 CD PRO A 127 17.172 21.292 -10.693 1.00 0.00 C ATOM 0 HA PRO A 127 14.969 18.830 -10.486 1.00 0.00 H new ATOM 0 HB2 PRO A 127 15.578 19.571 -13.064 1.00 0.00 H new ATOM 0 HB3 PRO A 127 14.708 20.688 -12.031 1.00 0.00 H new ATOM 0 HG2 PRO A 127 17.657 20.630 -12.692 1.00 0.00 H new ATOM 0 HG3 PRO A 127 16.573 22.006 -12.643 1.00 0.00 H new ATOM 0 HD2 PRO A 127 18.247 21.409 -10.557 1.00 0.00 H new ATOM 0 HD3 PRO A 127 16.701 22.195 -10.304 1.00 0.00 H new ATOM 648 N LEU A 128 16.106 16.760 -10.994 1.00 0.00 N ATOM 649 CA LEU A 128 16.636 15.480 -11.490 1.00 0.00 C ATOM 650 C LEU A 128 16.356 15.417 -13.000 1.00 0.00 C ATOM 651 O LEU A 128 15.197 15.434 -13.407 1.00 0.00 O ATOM 652 CB LEU A 128 15.990 14.270 -10.760 1.00 0.00 C ATOM 653 CG LEU A 128 16.248 14.177 -9.229 1.00 0.00 C ATOM 654 CD1 LEU A 128 15.506 12.966 -8.617 1.00 0.00 C ATOM 655 CD2 LEU A 128 17.763 14.142 -8.901 1.00 0.00 C ATOM 0 H LEU A 128 15.279 16.670 -10.404 1.00 0.00 H new ATOM 0 HA LEU A 128 17.707 15.424 -11.294 1.00 0.00 H new ATOM 0 HB2 LEU A 128 14.913 14.305 -10.925 1.00 0.00 H new ATOM 0 HB3 LEU A 128 16.354 13.354 -11.226 1.00 0.00 H new ATOM 0 HG LEU A 128 15.846 15.081 -8.772 1.00 0.00 H new ATOM 0 HD11 LEU A 128 15.702 12.923 -7.546 1.00 0.00 H new ATOM 0 HD12 LEU A 128 14.434 13.073 -8.786 1.00 0.00 H new ATOM 0 HD13 LEU A 128 15.858 12.048 -9.088 1.00 0.00 H new ATOM 0 HD21 LEU A 128 17.900 14.077 -7.822 1.00 0.00 H new ATOM 0 HD22 LEU A 128 18.219 13.274 -9.378 1.00 0.00 H new ATOM 0 HD23 LEU A 128 18.237 15.050 -9.273 1.00 0.00 H new