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 103 CYS SG : rot 180:sc= -0.77 USER MOD Set 1.2: A 125 MET CE :methyl -108:sc= -0.392 (180deg=-0.176) USER MOD Set 2.1: A 92 CYS SG : rot 160:sc= 0.219 USER MOD Set 2.2: A 95 HIS : no HD1:sc= 0.0474 K(o=-1.6,f=-2.8) USER MOD Set 2.3: A 111 CYS SG : rot -46:sc= -2.12! USER MOD Set 2.4: A 114 CYS SG : rot 126:sc= 0.228 USER MOD Single : A 100 HIS : no HD1:sc=-0.00552 X(o=-0.0055,f=-0.0055) USER MOD Single : A 105 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00569) USER MOD Single : A 108 LYS NZ :NH3+ -168:sc= -0.0174 (180deg=-0.165) USER MOD Single : A 116 GLN : amide:sc= 0.0467 X(o=0.047,f=-0.23) USER MOD Single : A 117 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 46 N GLU A 90 10.556 5.179 -11.348 1.00 0.00 N ATOM 47 CA GLU A 90 10.836 6.616 -11.076 1.00 0.00 C ATOM 48 C GLU A 90 9.556 7.464 -11.253 1.00 0.00 C ATOM 49 O GLU A 90 9.591 8.579 -11.762 1.00 0.00 O ATOM 50 CB GLU A 90 12.004 7.118 -12.008 1.00 0.00 C ATOM 51 CG GLU A 90 11.682 7.309 -13.523 1.00 0.00 C ATOM 52 CD GLU A 90 11.122 6.056 -14.225 1.00 0.00 C ATOM 53 OE1 GLU A 90 9.885 5.950 -14.422 1.00 0.00 O ATOM 54 OE2 GLU A 90 11.915 5.157 -14.560 1.00 0.00 O ATOM 0 HA GLU A 90 11.157 6.730 -10.041 1.00 0.00 H new ATOM 0 HB2 GLU A 90 12.361 8.071 -11.617 1.00 0.00 H new ATOM 0 HB3 GLU A 90 12.829 6.410 -11.926 1.00 0.00 H new ATOM 0 HG2 GLU A 90 10.962 8.120 -13.628 1.00 0.00 H new ATOM 0 HG3 GLU A 90 12.591 7.621 -14.037 1.00 0.00 H new ATOM 61 N ARG A 91 8.415 6.943 -10.783 1.00 0.00 N ATOM 62 CA ARG A 91 7.111 7.623 -10.920 1.00 0.00 C ATOM 63 C ARG A 91 6.614 8.124 -9.552 1.00 0.00 C ATOM 64 O ARG A 91 6.682 7.405 -8.549 1.00 0.00 O ATOM 65 CB ARG A 91 6.081 6.682 -11.602 1.00 0.00 C ATOM 66 CG ARG A 91 6.424 6.346 -13.071 1.00 0.00 C ATOM 67 CD ARG A 91 5.430 5.370 -13.720 1.00 0.00 C ATOM 68 NE ARG A 91 5.705 5.179 -15.160 1.00 0.00 N ATOM 69 CZ ARG A 91 6.482 4.217 -15.683 1.00 0.00 C ATOM 70 NH1 ARG A 91 7.052 3.311 -14.911 1.00 0.00 N ATOM 71 NH2 ARG A 91 6.652 4.150 -16.989 1.00 0.00 N ATOM 0 H ARG A 91 8.364 6.046 -10.300 1.00 0.00 H new ATOM 0 HA ARG A 91 7.233 8.497 -11.560 1.00 0.00 H new ATOM 0 HB2 ARG A 91 6.016 5.755 -11.032 1.00 0.00 H new ATOM 0 HB3 ARG A 91 5.096 7.148 -11.566 1.00 0.00 H new ATOM 0 HG2 ARG A 91 6.448 7.268 -13.651 1.00 0.00 H new ATOM 0 HG3 ARG A 91 7.425 5.916 -13.114 1.00 0.00 H new ATOM 0 HD2 ARG A 91 5.481 4.408 -13.210 1.00 0.00 H new ATOM 0 HD3 ARG A 91 4.415 5.746 -13.591 1.00 0.00 H new ATOM 0 HE ARG A 91 5.268 5.832 -15.810 1.00 0.00 H new ATOM 0 HH11 ARG A 91 6.905 3.335 -13.902 1.00 0.00 H new ATOM 0 HH12 ARG A 91 7.640 2.586 -15.323 1.00 0.00 H new ATOM 0 HH21 ARG A 91 6.194 4.828 -17.598 1.00 0.00 H new ATOM 0 HH22 ARG A 91 7.242 3.421 -17.390 1.00 0.00 H new ATOM 85 N CYS A 92 6.177 9.401 -9.539 1.00 0.00 N ATOM 86 CA CYS A 92 5.642 10.098 -8.357 1.00 0.00 C ATOM 87 C CYS A 92 4.360 9.384 -7.873 1.00 0.00 C ATOM 88 O CYS A 92 3.297 9.550 -8.477 1.00 0.00 O ATOM 89 CB CYS A 92 5.370 11.588 -8.724 1.00 0.00 C ATOM 90 SG CYS A 92 5.656 12.784 -7.377 1.00 0.00 S ATOM 0 H CYS A 92 6.188 9.988 -10.373 1.00 0.00 H new ATOM 0 HA CYS A 92 6.364 10.075 -7.541 1.00 0.00 H new ATOM 0 HB2 CYS A 92 6.003 11.859 -9.569 1.00 0.00 H new ATOM 0 HB3 CYS A 92 4.336 11.681 -9.057 1.00 0.00 H new ATOM 0 HG CYS A 92 5.819 13.972 -7.879 1.00 0.00 H new ATOM 95 N ALA A 93 4.489 8.600 -6.783 1.00 0.00 N ATOM 96 CA ALA A 93 3.475 7.610 -6.337 1.00 0.00 C ATOM 97 C ALA A 93 2.091 8.214 -5.983 1.00 0.00 C ATOM 98 O ALA A 93 1.108 7.474 -5.866 1.00 0.00 O ATOM 99 CB ALA A 93 4.042 6.819 -5.152 1.00 0.00 C ATOM 0 H ALA A 93 5.309 8.634 -6.177 1.00 0.00 H new ATOM 0 HA ALA A 93 3.281 6.955 -7.187 1.00 0.00 H new ATOM 0 HB1 ALA A 93 3.306 6.089 -4.816 1.00 0.00 H new ATOM 0 HB2 ALA A 93 4.951 6.302 -5.461 1.00 0.00 H new ATOM 0 HB3 ALA A 93 4.273 7.503 -4.335 1.00 0.00 H new ATOM 105 N VAL A 94 2.032 9.544 -5.796 1.00 0.00 N ATOM 106 CA VAL A 94 0.777 10.263 -5.501 1.00 0.00 C ATOM 107 C VAL A 94 -0.112 10.389 -6.766 1.00 0.00 C ATOM 108 O VAL A 94 -1.327 10.153 -6.703 1.00 0.00 O ATOM 109 CB VAL A 94 1.088 11.684 -4.891 1.00 0.00 C ATOM 110 CG1 VAL A 94 -0.199 12.514 -4.641 1.00 0.00 C ATOM 111 CG2 VAL A 94 1.922 11.552 -3.588 1.00 0.00 C ATOM 0 H VAL A 94 2.850 10.151 -5.845 1.00 0.00 H new ATOM 0 HA VAL A 94 0.221 9.683 -4.764 1.00 0.00 H new ATOM 0 HB VAL A 94 1.677 12.227 -5.630 1.00 0.00 H new ATOM 0 HG11 VAL A 94 0.069 13.483 -4.221 1.00 0.00 H new ATOM 0 HG12 VAL A 94 -0.726 12.660 -5.584 1.00 0.00 H new ATOM 0 HG13 VAL A 94 -0.845 11.982 -3.943 1.00 0.00 H new ATOM 0 HG21 VAL A 94 2.125 12.544 -3.184 1.00 0.00 H new ATOM 0 HG22 VAL A 94 1.363 10.969 -2.856 1.00 0.00 H new ATOM 0 HG23 VAL A 94 2.864 11.050 -3.808 1.00 0.00 H new ATOM 121 N HIS A 95 0.502 10.739 -7.922 1.00 0.00 N ATOM 122 CA HIS A 95 -0.258 11.021 -9.177 1.00 0.00 C ATOM 123 C HIS A 95 -0.219 9.804 -10.119 1.00 0.00 C ATOM 124 O HIS A 95 -1.221 9.445 -10.741 1.00 0.00 O ATOM 125 CB HIS A 95 0.327 12.261 -9.944 1.00 0.00 C ATOM 126 CG HIS A 95 1.123 13.232 -9.114 1.00 0.00 C ATOM 127 ND1 HIS A 95 0.716 13.749 -7.913 1.00 0.00 N ATOM 128 CD2 HIS A 95 2.359 13.739 -9.335 1.00 0.00 C ATOM 129 CE1 HIS A 95 1.699 14.531 -7.450 1.00 0.00 C ATOM 130 NE2 HIS A 95 2.725 14.556 -8.280 1.00 0.00 N ATOM 0 H HIS A 95 1.513 10.834 -8.018 1.00 0.00 H new ATOM 0 HA HIS A 95 -1.285 11.236 -8.882 1.00 0.00 H new ATOM 0 HB2 HIS A 95 0.962 11.898 -10.752 1.00 0.00 H new ATOM 0 HB3 HIS A 95 -0.499 12.801 -10.407 1.00 0.00 H new ATOM 0 HD2 HIS A 95 2.968 13.536 -10.204 1.00 0.00 H new ATOM 0 HE1 HIS A 95 1.658 15.072 -6.516 1.00 0.00 H new ATOM 0 HE2 HIS A 95 3.600 15.068 -8.168 1.00 0.00 H new ATOM 138 N GLY A 96 0.959 9.163 -10.179 1.00 0.00 N ATOM 139 CA GLY A 96 1.266 8.147 -11.192 1.00 0.00 C ATOM 140 C GLY A 96 2.109 8.701 -12.342 1.00 0.00 C ATOM 141 O GLY A 96 2.618 7.939 -13.169 1.00 0.00 O ATOM 0 H GLY A 96 1.723 9.336 -9.526 1.00 0.00 H new ATOM 0 HA2 GLY A 96 1.798 7.319 -10.722 1.00 0.00 H new ATOM 0 HA3 GLY A 96 0.335 7.743 -11.590 1.00 0.00 H new ATOM 145 N GLU A 97 2.255 10.043 -12.387 1.00 0.00 N ATOM 146 CA GLU A 97 3.117 10.742 -13.368 1.00 0.00 C ATOM 147 C GLU A 97 4.593 10.557 -12.990 1.00 0.00 C ATOM 148 O GLU A 97 4.909 10.514 -11.804 1.00 0.00 O ATOM 149 CB GLU A 97 2.770 12.257 -13.417 1.00 0.00 C ATOM 150 CG GLU A 97 1.307 12.579 -13.801 1.00 0.00 C ATOM 151 CD GLU A 97 0.894 12.043 -15.187 1.00 0.00 C ATOM 152 OE1 GLU A 97 0.231 10.993 -15.257 1.00 0.00 O ATOM 153 OE2 GLU A 97 1.247 12.667 -16.208 1.00 0.00 O ATOM 0 H GLU A 97 1.778 10.674 -11.743 1.00 0.00 H new ATOM 0 HA GLU A 97 2.941 10.313 -14.354 1.00 0.00 H new ATOM 0 HB2 GLU A 97 2.978 12.694 -12.440 1.00 0.00 H new ATOM 0 HB3 GLU A 97 3.433 12.744 -14.132 1.00 0.00 H new ATOM 0 HG2 GLU A 97 0.642 12.158 -13.046 1.00 0.00 H new ATOM 0 HG3 GLU A 97 1.166 13.660 -13.783 1.00 0.00 H new ATOM 160 N ARG A 98 5.472 10.465 -14.003 1.00 0.00 N ATOM 161 CA ARG A 98 6.925 10.282 -13.812 1.00 0.00 C ATOM 162 C ARG A 98 7.539 11.487 -13.057 1.00 0.00 C ATOM 163 O ARG A 98 7.105 12.640 -13.246 1.00 0.00 O ATOM 164 CB ARG A 98 7.628 10.075 -15.183 1.00 0.00 C ATOM 165 CG ARG A 98 9.151 9.761 -15.098 1.00 0.00 C ATOM 166 CD ARG A 98 9.814 9.591 -16.473 1.00 0.00 C ATOM 167 NE ARG A 98 9.678 10.812 -17.290 1.00 0.00 N ATOM 168 CZ ARG A 98 9.743 10.873 -18.629 1.00 0.00 C ATOM 169 NH1 ARG A 98 9.969 9.790 -19.362 1.00 0.00 N ATOM 170 NH2 ARG A 98 9.583 12.040 -19.226 1.00 0.00 N ATOM 0 H ARG A 98 5.195 10.516 -14.983 1.00 0.00 H new ATOM 0 HA ARG A 98 7.082 9.391 -13.205 1.00 0.00 H new ATOM 0 HB2 ARG A 98 7.132 9.259 -15.709 1.00 0.00 H new ATOM 0 HB3 ARG A 98 7.490 10.973 -15.785 1.00 0.00 H new ATOM 0 HG2 ARG A 98 9.651 10.565 -14.558 1.00 0.00 H new ATOM 0 HG3 ARG A 98 9.295 8.850 -14.518 1.00 0.00 H new ATOM 0 HD2 ARG A 98 10.870 9.354 -16.343 1.00 0.00 H new ATOM 0 HD3 ARG A 98 9.360 8.749 -16.996 1.00 0.00 H new ATOM 0 HE ARG A 98 9.520 11.688 -16.792 1.00 0.00 H new ATOM 0 HH11 ARG A 98 10.098 8.885 -18.909 1.00 0.00 H new ATOM 0 HH12 ARG A 98 10.014 9.862 -20.378 1.00 0.00 H new ATOM 0 HH21 ARG A 98 9.413 12.878 -18.670 1.00 0.00 H new ATOM 0 HH22 ARG A 98 9.630 12.103 -20.243 1.00 0.00 H new ATOM 184 N LEU A 99 8.535 11.209 -12.198 1.00 0.00 N ATOM 185 CA LEU A 99 9.164 12.209 -11.336 1.00 0.00 C ATOM 186 C LEU A 99 10.595 12.503 -11.809 1.00 0.00 C ATOM 187 O LEU A 99 11.295 11.586 -12.261 1.00 0.00 O ATOM 188 CB LEU A 99 9.112 11.731 -9.835 1.00 0.00 C ATOM 189 CG LEU A 99 10.095 10.588 -9.336 1.00 0.00 C ATOM 190 CD1 LEU A 99 11.519 11.103 -9.011 1.00 0.00 C ATOM 191 CD2 LEU A 99 9.523 9.821 -8.116 1.00 0.00 C ATOM 0 H LEU A 99 8.925 10.273 -12.086 1.00 0.00 H new ATOM 0 HA LEU A 99 8.612 13.146 -11.401 1.00 0.00 H new ATOM 0 HB2 LEU A 99 9.287 12.606 -9.209 1.00 0.00 H new ATOM 0 HB3 LEU A 99 8.095 11.394 -9.636 1.00 0.00 H new ATOM 0 HG LEU A 99 10.179 9.900 -10.178 1.00 0.00 H new ATOM 0 HD11 LEU A 99 12.139 10.271 -8.676 1.00 0.00 H new ATOM 0 HD12 LEU A 99 11.958 11.546 -9.905 1.00 0.00 H new ATOM 0 HD13 LEU A 99 11.463 11.854 -8.223 1.00 0.00 H new ATOM 0 HD21 LEU A 99 10.228 9.049 -7.808 1.00 0.00 H new ATOM 0 HD22 LEU A 99 9.363 10.516 -7.292 1.00 0.00 H new ATOM 0 HD23 LEU A 99 8.575 9.358 -8.389 1.00 0.00 H new ATOM 203 N HIS A 100 10.999 13.787 -11.730 1.00 0.00 N ATOM 204 CA HIS A 100 12.401 14.215 -11.822 1.00 0.00 C ATOM 205 C HIS A 100 12.574 15.475 -10.955 1.00 0.00 C ATOM 206 O HIS A 100 12.261 16.593 -11.391 1.00 0.00 O ATOM 207 CB HIS A 100 12.820 14.509 -13.293 1.00 0.00 C ATOM 208 CG HIS A 100 12.996 13.295 -14.177 1.00 0.00 C ATOM 209 ND1 HIS A 100 12.203 13.010 -15.270 1.00 0.00 N ATOM 210 CD2 HIS A 100 13.923 12.295 -14.126 1.00 0.00 C ATOM 211 CE1 HIS A 100 12.654 11.880 -15.826 1.00 0.00 C ATOM 212 NE2 HIS A 100 13.696 11.407 -15.172 1.00 0.00 N ATOM 0 H HIS A 100 10.349 14.562 -11.599 1.00 0.00 H new ATOM 0 HA HIS A 100 13.044 13.411 -11.464 1.00 0.00 H new ATOM 0 HB2 HIS A 100 12.069 15.158 -13.743 1.00 0.00 H new ATOM 0 HB3 HIS A 100 13.757 15.066 -13.281 1.00 0.00 H new ATOM 0 HD2 HIS A 100 14.708 12.207 -13.390 1.00 0.00 H new ATOM 0 HE1 HIS A 100 12.220 11.415 -16.699 1.00 0.00 H new ATOM 0 HE2 HIS A 100 14.227 10.563 -15.388 1.00 0.00 H new ATOM 220 N LEU A 101 13.004 15.260 -9.701 1.00 0.00 N ATOM 221 CA LEU A 101 13.396 16.313 -8.748 1.00 0.00 C ATOM 222 C LEU A 101 14.057 15.644 -7.532 1.00 0.00 C ATOM 223 O LEU A 101 13.806 14.462 -7.259 1.00 0.00 O ATOM 224 CB LEU A 101 12.187 17.161 -8.274 1.00 0.00 C ATOM 225 CG LEU A 101 12.530 18.403 -7.363 1.00 0.00 C ATOM 226 CD1 LEU A 101 12.477 19.735 -8.136 1.00 0.00 C ATOM 227 CD2 LEU A 101 11.667 18.428 -6.083 1.00 0.00 C ATOM 0 H LEU A 101 13.091 14.322 -9.310 1.00 0.00 H new ATOM 0 HA LEU A 101 14.086 16.989 -9.252 1.00 0.00 H new ATOM 0 HB2 LEU A 101 11.651 17.517 -9.154 1.00 0.00 H new ATOM 0 HB3 LEU A 101 11.505 16.511 -7.726 1.00 0.00 H new ATOM 0 HG LEU A 101 13.565 18.284 -7.044 1.00 0.00 H new ATOM 0 HD11 LEU A 101 12.721 20.557 -7.462 1.00 0.00 H new ATOM 0 HD12 LEU A 101 13.197 19.710 -8.954 1.00 0.00 H new ATOM 0 HD13 LEU A 101 11.475 19.882 -8.539 1.00 0.00 H new ATOM 0 HD21 LEU A 101 11.933 19.298 -5.482 1.00 0.00 H new ATOM 0 HD22 LEU A 101 10.613 18.484 -6.356 1.00 0.00 H new ATOM 0 HD23 LEU A 101 11.845 17.520 -5.506 1.00 0.00 H new ATOM 239 N PHE A 102 14.860 16.409 -6.782 1.00 0.00 N ATOM 240 CA PHE A 102 15.517 15.947 -5.565 1.00 0.00 C ATOM 241 C PHE A 102 15.443 17.037 -4.485 1.00 0.00 C ATOM 242 O PHE A 102 16.084 18.085 -4.621 1.00 0.00 O ATOM 243 CB PHE A 102 16.998 15.563 -5.855 1.00 0.00 C ATOM 244 CG PHE A 102 17.797 15.163 -4.611 1.00 0.00 C ATOM 245 CD1 PHE A 102 17.491 13.987 -3.919 1.00 0.00 C ATOM 246 CD2 PHE A 102 18.830 15.966 -4.122 1.00 0.00 C ATOM 247 CE1 PHE A 102 18.197 13.629 -2.790 1.00 0.00 C ATOM 248 CE2 PHE A 102 19.534 15.602 -2.992 1.00 0.00 C ATOM 249 CZ PHE A 102 19.217 14.436 -2.323 1.00 0.00 C ATOM 0 H PHE A 102 15.071 17.380 -7.012 1.00 0.00 H new ATOM 0 HA PHE A 102 15.001 15.058 -5.203 1.00 0.00 H new ATOM 0 HB2 PHE A 102 17.015 14.737 -6.565 1.00 0.00 H new ATOM 0 HB3 PHE A 102 17.493 16.407 -6.336 1.00 0.00 H new ATOM 0 HD1 PHE A 102 16.692 13.352 -4.273 1.00 0.00 H new ATOM 0 HD2 PHE A 102 19.081 16.883 -4.634 1.00 0.00 H new ATOM 0 HE1 PHE A 102 17.952 12.715 -2.269 1.00 0.00 H new ATOM 0 HE2 PHE A 102 20.334 16.230 -2.630 1.00 0.00 H new ATOM 0 HZ PHE A 102 19.766 14.155 -1.436 1.00 0.00 H new ATOM 259 N CYS A 103 14.634 16.784 -3.443 1.00 0.00 N ATOM 260 CA CYS A 103 14.621 17.576 -2.214 1.00 0.00 C ATOM 261 C CYS A 103 15.967 17.405 -1.496 1.00 0.00 C ATOM 262 O CYS A 103 16.290 16.316 -1.034 1.00 0.00 O ATOM 263 CB CYS A 103 13.454 17.131 -1.312 1.00 0.00 C ATOM 264 SG CYS A 103 11.833 17.479 -2.022 1.00 0.00 S ATOM 0 H CYS A 103 13.965 16.014 -3.436 1.00 0.00 H new ATOM 0 HA CYS A 103 14.478 18.630 -2.452 1.00 0.00 H new ATOM 0 HB2 CYS A 103 13.538 16.061 -1.122 1.00 0.00 H new ATOM 0 HB3 CYS A 103 13.537 17.633 -0.348 1.00 0.00 H new ATOM 0 HG CYS A 103 10.906 17.074 -1.206 1.00 0.00 H new ATOM 270 N GLU A 104 16.759 18.473 -1.470 1.00 0.00 N ATOM 271 CA GLU A 104 18.080 18.501 -0.815 1.00 0.00 C ATOM 272 C GLU A 104 17.933 18.598 0.717 1.00 0.00 C ATOM 273 O GLU A 104 18.753 18.068 1.470 1.00 0.00 O ATOM 274 CB GLU A 104 18.870 19.714 -1.344 1.00 0.00 C ATOM 275 CG GLU A 104 19.013 19.743 -2.880 1.00 0.00 C ATOM 276 CD GLU A 104 19.636 21.048 -3.383 1.00 0.00 C ATOM 277 OE1 GLU A 104 20.877 21.114 -3.520 1.00 0.00 O ATOM 278 OE2 GLU A 104 18.887 22.024 -3.606 1.00 0.00 O ATOM 0 H GLU A 104 16.506 19.359 -1.907 1.00 0.00 H new ATOM 0 HA GLU A 104 18.612 17.577 -1.044 1.00 0.00 H new ATOM 0 HB2 GLU A 104 18.375 20.629 -1.017 1.00 0.00 H new ATOM 0 HB3 GLU A 104 19.864 19.712 -0.896 1.00 0.00 H new ATOM 0 HG2 GLU A 104 19.628 18.902 -3.201 1.00 0.00 H new ATOM 0 HG3 GLU A 104 18.032 19.612 -3.336 1.00 0.00 H new ATOM 285 N LYS A 105 16.864 19.291 1.156 1.00 0.00 N ATOM 286 CA LYS A 105 16.596 19.561 2.585 1.00 0.00 C ATOM 287 C LYS A 105 15.924 18.371 3.293 1.00 0.00 C ATOM 288 O LYS A 105 15.837 18.357 4.521 1.00 0.00 O ATOM 289 CB LYS A 105 15.716 20.828 2.724 1.00 0.00 C ATOM 290 CG LYS A 105 14.307 20.720 2.085 1.00 0.00 C ATOM 291 CD LYS A 105 13.517 22.054 2.137 1.00 0.00 C ATOM 292 CE LYS A 105 13.303 22.585 3.571 1.00 0.00 C ATOM 293 NZ LYS A 105 12.546 21.637 4.416 1.00 0.00 N ATOM 0 H LYS A 105 16.160 19.681 0.529 1.00 0.00 H new ATOM 0 HA LYS A 105 17.558 19.722 3.072 1.00 0.00 H new ATOM 0 HB2 LYS A 105 15.602 21.058 3.783 1.00 0.00 H new ATOM 0 HB3 LYS A 105 16.241 21.668 2.270 1.00 0.00 H new ATOM 0 HG2 LYS A 105 14.408 20.403 1.047 1.00 0.00 H new ATOM 0 HG3 LYS A 105 13.738 19.946 2.601 1.00 0.00 H new ATOM 0 HD2 LYS A 105 14.050 22.806 1.555 1.00 0.00 H new ATOM 0 HD3 LYS A 105 12.546 21.912 1.662 1.00 0.00 H new ATOM 0 HE2 LYS A 105 14.271 22.783 4.030 1.00 0.00 H new ATOM 0 HE3 LYS A 105 12.770 23.535 3.528 1.00 0.00 H new ATOM 0 HZ1 LYS A 105 12.399 22.053 5.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 105 11.624 21.440 3.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 105 13.082 20.750 4.509 1.00 0.00 H new ATOM 307 N ASP A 106 15.450 17.379 2.520 1.00 0.00 N ATOM 308 CA ASP A 106 14.645 16.257 3.063 1.00 0.00 C ATOM 309 C ASP A 106 15.180 14.903 2.567 1.00 0.00 C ATOM 310 O ASP A 106 15.032 13.882 3.245 1.00 0.00 O ATOM 311 CB ASP A 106 13.151 16.455 2.674 1.00 0.00 C ATOM 312 CG ASP A 106 12.177 15.591 3.496 1.00 0.00 C ATOM 313 OD1 ASP A 106 11.436 14.775 2.924 1.00 0.00 O ATOM 314 OD2 ASP A 106 12.155 15.739 4.737 1.00 0.00 O ATOM 0 H ASP A 106 15.608 17.326 1.514 1.00 0.00 H new ATOM 0 HA ASP A 106 14.726 16.254 4.150 1.00 0.00 H new ATOM 0 HB2 ASP A 106 12.888 17.505 2.802 1.00 0.00 H new ATOM 0 HB3 ASP A 106 13.026 16.221 1.617 1.00 0.00 H new ATOM 319 N GLY A 107 15.808 14.915 1.377 1.00 0.00 N ATOM 320 CA GLY A 107 16.399 13.714 0.769 1.00 0.00 C ATOM 321 C GLY A 107 15.377 12.795 0.120 1.00 0.00 C ATOM 322 O GLY A 107 15.479 11.570 0.224 1.00 0.00 O ATOM 0 H GLY A 107 15.919 15.757 0.813 1.00 0.00 H new ATOM 0 HA2 GLY A 107 17.129 14.018 0.019 1.00 0.00 H new ATOM 0 HA3 GLY A 107 16.941 13.158 1.535 1.00 0.00 H new ATOM 326 N LYS A 108 14.395 13.399 -0.561 1.00 0.00 N ATOM 327 CA LYS A 108 13.321 12.674 -1.274 1.00 0.00 C ATOM 328 C LYS A 108 13.350 13.016 -2.762 1.00 0.00 C ATOM 329 O LYS A 108 13.807 14.087 -3.152 1.00 0.00 O ATOM 330 CB LYS A 108 11.937 13.037 -0.662 1.00 0.00 C ATOM 331 CG LYS A 108 11.675 12.412 0.727 1.00 0.00 C ATOM 332 CD LYS A 108 11.415 10.879 0.674 1.00 0.00 C ATOM 333 CE LYS A 108 10.058 10.523 0.023 1.00 0.00 C ATOM 334 NZ LYS A 108 8.909 11.081 0.787 1.00 0.00 N ATOM 0 H LYS A 108 14.318 14.413 -0.637 1.00 0.00 H new ATOM 0 HA LYS A 108 13.484 11.602 -1.162 1.00 0.00 H new ATOM 0 HB2 LYS A 108 11.862 14.121 -0.580 1.00 0.00 H new ATOM 0 HB3 LYS A 108 11.153 12.714 -1.347 1.00 0.00 H new ATOM 0 HG2 LYS A 108 12.532 12.606 1.372 1.00 0.00 H new ATOM 0 HG3 LYS A 108 10.815 12.904 1.182 1.00 0.00 H new ATOM 0 HD2 LYS A 108 12.218 10.398 0.115 1.00 0.00 H new ATOM 0 HD3 LYS A 108 11.444 10.475 1.686 1.00 0.00 H new ATOM 0 HE2 LYS A 108 10.034 10.905 -0.998 1.00 0.00 H new ATOM 0 HE3 LYS A 108 9.959 9.439 -0.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 108 8.024 10.657 0.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 108 9.026 10.864 1.797 1.00 0.00 H new ATOM 0 HZ3 LYS A 108 8.873 12.112 0.656 1.00 0.00 H new ATOM 348 N ALA A 109 12.852 12.084 -3.586 1.00 0.00 N ATOM 349 CA ALA A 109 12.738 12.271 -5.036 1.00 0.00 C ATOM 350 C ALA A 109 11.281 12.604 -5.404 1.00 0.00 C ATOM 351 O ALA A 109 10.396 11.741 -5.324 1.00 0.00 O ATOM 352 CB ALA A 109 13.244 11.013 -5.763 1.00 0.00 C ATOM 0 H ALA A 109 12.516 11.177 -3.263 1.00 0.00 H new ATOM 0 HA ALA A 109 13.359 13.109 -5.355 1.00 0.00 H new ATOM 0 HB1 ALA A 109 13.158 11.156 -6.840 1.00 0.00 H new ATOM 0 HB2 ALA A 109 14.288 10.837 -5.503 1.00 0.00 H new ATOM 0 HB3 ALA A 109 12.645 10.153 -5.462 1.00 0.00 H new ATOM 358 N LEU A 110 11.035 13.881 -5.759 1.00 0.00 N ATOM 359 CA LEU A 110 9.700 14.371 -6.173 1.00 0.00 C ATOM 360 C LEU A 110 9.685 14.625 -7.685 1.00 0.00 C ATOM 361 O LEU A 110 10.648 14.313 -8.379 1.00 0.00 O ATOM 362 CB LEU A 110 9.319 15.673 -5.415 1.00 0.00 C ATOM 363 CG LEU A 110 9.283 15.599 -3.857 1.00 0.00 C ATOM 364 CD1 LEU A 110 8.807 16.943 -3.249 1.00 0.00 C ATOM 365 CD2 LEU A 110 8.408 14.419 -3.369 1.00 0.00 C ATOM 0 H LEU A 110 11.755 14.604 -5.768 1.00 0.00 H new ATOM 0 HA LEU A 110 8.965 13.606 -5.924 1.00 0.00 H new ATOM 0 HB2 LEU A 110 10.026 16.451 -5.701 1.00 0.00 H new ATOM 0 HB3 LEU A 110 8.336 15.992 -5.762 1.00 0.00 H new ATOM 0 HG LEU A 110 10.300 15.417 -3.509 1.00 0.00 H new ATOM 0 HD11 LEU A 110 8.791 16.865 -2.162 1.00 0.00 H new ATOM 0 HD12 LEU A 110 9.490 17.739 -3.546 1.00 0.00 H new ATOM 0 HD13 LEU A 110 7.805 17.172 -3.611 1.00 0.00 H new ATOM 0 HD21 LEU A 110 8.404 14.395 -2.279 1.00 0.00 H new ATOM 0 HD22 LEU A 110 7.389 14.547 -3.733 1.00 0.00 H new ATOM 0 HD23 LEU A 110 8.815 13.482 -3.751 1.00 0.00 H new ATOM 377 N CYS A 111 8.564 15.158 -8.197 1.00 0.00 N ATOM 378 CA CYS A 111 8.471 15.615 -9.597 1.00 0.00 C ATOM 379 C CYS A 111 8.501 17.147 -9.643 1.00 0.00 C ATOM 380 O CYS A 111 8.331 17.810 -8.607 1.00 0.00 O ATOM 381 CB CYS A 111 7.175 15.106 -10.253 1.00 0.00 C ATOM 382 SG CYS A 111 5.678 15.895 -9.611 1.00 0.00 S ATOM 0 H CYS A 111 7.705 15.284 -7.661 1.00 0.00 H new ATOM 0 HA CYS A 111 9.321 15.213 -10.148 1.00 0.00 H new ATOM 0 HB2 CYS A 111 7.232 15.275 -11.328 1.00 0.00 H new ATOM 0 HB3 CYS A 111 7.101 14.029 -10.103 1.00 0.00 H new ATOM 0 HG CYS A 111 5.725 15.923 -8.312 1.00 0.00 H new ATOM 387 N TRP A 112 8.697 17.694 -10.860 1.00 0.00 N ATOM 388 CA TRP A 112 8.624 19.138 -11.141 1.00 0.00 C ATOM 389 C TRP A 112 7.252 19.739 -10.723 1.00 0.00 C ATOM 390 O TRP A 112 7.197 20.862 -10.237 1.00 0.00 O ATOM 391 CB TRP A 112 8.924 19.375 -12.649 1.00 0.00 C ATOM 392 CG TRP A 112 8.665 20.786 -13.136 1.00 0.00 C ATOM 393 CD1 TRP A 112 9.459 21.892 -12.967 1.00 0.00 C ATOM 394 CD2 TRP A 112 7.512 21.239 -13.863 1.00 0.00 C ATOM 395 NE1 TRP A 112 8.860 22.993 -13.534 1.00 0.00 N ATOM 396 CE2 TRP A 112 7.673 22.614 -14.098 1.00 0.00 C ATOM 397 CE3 TRP A 112 6.362 20.603 -14.334 1.00 0.00 C ATOM 398 CZ2 TRP A 112 6.726 23.370 -14.782 1.00 0.00 C ATOM 399 CZ3 TRP A 112 5.420 21.350 -15.013 1.00 0.00 C ATOM 400 CH2 TRP A 112 5.611 22.720 -15.234 1.00 0.00 C ATOM 0 H TRP A 112 8.913 17.135 -11.685 1.00 0.00 H new ATOM 0 HA TRP A 112 9.374 19.656 -10.543 1.00 0.00 H new ATOM 0 HB2 TRP A 112 9.968 19.126 -12.841 1.00 0.00 H new ATOM 0 HB3 TRP A 112 8.319 18.686 -13.238 1.00 0.00 H new ATOM 0 HD1 TRP A 112 10.414 21.897 -12.463 1.00 0.00 H new ATOM 0 HE1 TRP A 112 9.240 23.940 -13.534 1.00 0.00 H new ATOM 0 HE3 TRP A 112 6.212 19.546 -14.170 1.00 0.00 H new ATOM 0 HZ2 TRP A 112 6.866 24.428 -14.949 1.00 0.00 H new ATOM 0 HZ3 TRP A 112 4.524 20.871 -15.379 1.00 0.00 H new ATOM 0 HH2 TRP A 112 4.859 23.276 -15.774 1.00 0.00 H new ATOM 411 N VAL A 113 6.157 18.961 -10.903 1.00 0.00 N ATOM 412 CA VAL A 113 4.783 19.365 -10.486 1.00 0.00 C ATOM 413 C VAL A 113 4.711 19.634 -8.958 1.00 0.00 C ATOM 414 O VAL A 113 4.048 20.578 -8.513 1.00 0.00 O ATOM 415 CB VAL A 113 3.714 18.274 -10.902 1.00 0.00 C ATOM 416 CG1 VAL A 113 2.274 18.684 -10.503 1.00 0.00 C ATOM 417 CG2 VAL A 113 3.797 17.977 -12.420 1.00 0.00 C ATOM 0 H VAL A 113 6.196 18.040 -11.339 1.00 0.00 H new ATOM 0 HA VAL A 113 4.548 20.293 -11.007 1.00 0.00 H new ATOM 0 HB VAL A 113 3.954 17.363 -10.353 1.00 0.00 H new ATOM 0 HG11 VAL A 113 1.576 17.905 -10.809 1.00 0.00 H new ATOM 0 HG12 VAL A 113 2.220 18.816 -9.422 1.00 0.00 H new ATOM 0 HG13 VAL A 113 2.012 19.620 -10.997 1.00 0.00 H new ATOM 0 HG21 VAL A 113 3.054 17.225 -12.685 1.00 0.00 H new ATOM 0 HG22 VAL A 113 3.603 18.891 -12.981 1.00 0.00 H new ATOM 0 HG23 VAL A 113 4.792 17.606 -12.664 1.00 0.00 H new ATOM 427 N CYS A 114 5.439 18.821 -8.171 1.00 0.00 N ATOM 428 CA CYS A 114 5.537 18.998 -6.702 1.00 0.00 C ATOM 429 C CYS A 114 6.416 20.224 -6.348 1.00 0.00 C ATOM 430 O CYS A 114 6.281 20.793 -5.270 1.00 0.00 O ATOM 431 CB CYS A 114 6.069 17.713 -6.016 1.00 0.00 C ATOM 432 SG CYS A 114 4.859 16.342 -5.916 1.00 0.00 S ATOM 0 H CYS A 114 5.973 18.028 -8.527 1.00 0.00 H new ATOM 0 HA CYS A 114 4.533 19.185 -6.322 1.00 0.00 H new ATOM 0 HB2 CYS A 114 6.948 17.365 -6.559 1.00 0.00 H new ATOM 0 HB3 CYS A 114 6.396 17.965 -5.007 1.00 0.00 H new ATOM 0 HG CYS A 114 5.377 15.267 -6.433 1.00 0.00 H new ATOM 437 N ALA A 115 7.309 20.618 -7.280 1.00 0.00 N ATOM 438 CA ALA A 115 8.130 21.843 -7.161 1.00 0.00 C ATOM 439 C ALA A 115 7.400 23.078 -7.733 1.00 0.00 C ATOM 440 O ALA A 115 7.945 24.176 -7.730 1.00 0.00 O ATOM 441 CB ALA A 115 9.466 21.637 -7.880 1.00 0.00 C ATOM 0 H ALA A 115 7.482 20.095 -8.138 1.00 0.00 H new ATOM 0 HA ALA A 115 8.308 22.030 -6.102 1.00 0.00 H new ATOM 0 HB1 ALA A 115 10.070 22.540 -7.792 1.00 0.00 H new ATOM 0 HB2 ALA A 115 9.997 20.800 -7.428 1.00 0.00 H new ATOM 0 HB3 ALA A 115 9.283 21.424 -8.933 1.00 0.00 H new ATOM 447 N GLN A 116 6.185 22.879 -8.278 1.00 0.00 N ATOM 448 CA GLN A 116 5.310 23.984 -8.750 1.00 0.00 C ATOM 449 C GLN A 116 3.973 23.971 -7.990 1.00 0.00 C ATOM 450 O GLN A 116 3.025 24.667 -8.371 1.00 0.00 O ATOM 451 CB GLN A 116 5.058 23.864 -10.275 1.00 0.00 C ATOM 452 CG GLN A 116 6.337 23.865 -11.130 1.00 0.00 C ATOM 453 CD GLN A 116 7.261 25.076 -10.911 1.00 0.00 C ATOM 454 OE1 GLN A 116 6.820 26.187 -10.599 1.00 0.00 O ATOM 455 NE2 GLN A 116 8.553 24.863 -11.075 1.00 0.00 N ATOM 0 H GLN A 116 5.778 21.953 -8.406 1.00 0.00 H new ATOM 0 HA GLN A 116 5.815 24.930 -8.554 1.00 0.00 H new ATOM 0 HB2 GLN A 116 4.506 22.944 -10.469 1.00 0.00 H new ATOM 0 HB3 GLN A 116 4.422 24.690 -10.592 1.00 0.00 H new ATOM 0 HG2 GLN A 116 6.899 22.955 -10.919 1.00 0.00 H new ATOM 0 HG3 GLN A 116 6.054 23.828 -12.182 1.00 0.00 H new ATOM 0 HE21 GLN A 116 8.888 23.935 -11.333 1.00 0.00 H new ATOM 0 HE22 GLN A 116 9.216 25.627 -10.944 1.00 0.00 H new ATOM 464 N SER A 117 3.935 23.188 -6.900 1.00 0.00 N ATOM 465 CA SER A 117 2.734 22.955 -6.090 1.00 0.00 C ATOM 466 C SER A 117 2.319 24.213 -5.301 1.00 0.00 C ATOM 467 O SER A 117 3.091 25.180 -5.178 1.00 0.00 O ATOM 468 CB SER A 117 3.007 21.768 -5.129 1.00 0.00 C ATOM 469 OG SER A 117 1.884 21.462 -4.325 1.00 0.00 O ATOM 0 H SER A 117 4.755 22.691 -6.553 1.00 0.00 H new ATOM 0 HA SER A 117 1.903 22.715 -6.753 1.00 0.00 H new ATOM 0 HB2 SER A 117 3.286 20.889 -5.710 1.00 0.00 H new ATOM 0 HB3 SER A 117 3.855 22.009 -4.489 1.00 0.00 H new ATOM 0 HG SER A 117 2.099 20.708 -3.737 1.00 0.00 H new ATOM 591 N ALA A 124 14.777 24.117 -0.825 1.00 0.00 N ATOM 592 CA ALA A 124 16.045 23.460 -1.190 1.00 0.00 C ATOM 593 C ALA A 124 15.757 22.140 -1.930 1.00 0.00 C ATOM 594 O ALA A 124 15.558 21.085 -1.305 1.00 0.00 O ATOM 595 CB ALA A 124 16.924 23.234 0.048 1.00 0.00 C ATOM 0 HA ALA A 124 16.601 24.114 -1.862 1.00 0.00 H new ATOM 0 HB1 ALA A 124 17.853 22.748 -0.249 1.00 0.00 H new ATOM 0 HB2 ALA A 124 17.149 24.193 0.514 1.00 0.00 H new ATOM 0 HB3 ALA A 124 16.395 22.600 0.759 1.00 0.00 H new ATOM 601 N MET A 125 15.650 22.252 -3.263 1.00 0.00 N ATOM 602 CA MET A 125 15.357 21.138 -4.164 1.00 0.00 C ATOM 603 C MET A 125 15.887 21.470 -5.571 1.00 0.00 C ATOM 604 O MET A 125 15.628 22.564 -6.095 1.00 0.00 O ATOM 605 CB MET A 125 13.824 20.827 -4.204 1.00 0.00 C ATOM 606 CG MET A 125 12.910 22.027 -4.537 1.00 0.00 C ATOM 607 SD MET A 125 11.172 21.577 -4.781 1.00 0.00 S ATOM 608 CE MET A 125 10.746 20.739 -3.251 1.00 0.00 C ATOM 0 H MET A 125 15.768 23.140 -3.750 1.00 0.00 H new ATOM 0 HA MET A 125 15.857 20.243 -3.793 1.00 0.00 H new ATOM 0 HB2 MET A 125 13.649 20.044 -4.942 1.00 0.00 H new ATOM 0 HB3 MET A 125 13.527 20.425 -3.235 1.00 0.00 H new ATOM 0 HG2 MET A 125 12.977 22.757 -3.731 1.00 0.00 H new ATOM 0 HG3 MET A 125 13.280 22.514 -5.439 1.00 0.00 H new ATOM 0 HE1 MET A 125 10.640 19.671 -3.439 1.00 0.00 H new ATOM 0 HE2 MET A 125 11.534 20.902 -2.515 1.00 0.00 H new ATOM 0 HE3 MET A 125 9.805 21.135 -2.869 1.00 0.00 H new ATOM 618 N VAL A 126 16.651 20.539 -6.167 1.00 0.00 N ATOM 619 CA VAL A 126 17.151 20.657 -7.555 1.00 0.00 C ATOM 620 C VAL A 126 16.368 19.696 -8.480 1.00 0.00 C ATOM 621 O VAL A 126 16.143 18.540 -8.107 1.00 0.00 O ATOM 622 CB VAL A 126 18.704 20.377 -7.670 1.00 0.00 C ATOM 623 CG1 VAL A 126 19.527 21.508 -7.006 1.00 0.00 C ATOM 624 CG2 VAL A 126 19.078 18.991 -7.081 1.00 0.00 C ATOM 0 H VAL A 126 16.942 19.679 -5.702 1.00 0.00 H new ATOM 0 HA VAL A 126 16.990 21.688 -7.869 1.00 0.00 H new ATOM 0 HB VAL A 126 18.956 20.360 -8.730 1.00 0.00 H new ATOM 0 HG11 VAL A 126 20.590 21.288 -7.101 1.00 0.00 H new ATOM 0 HG12 VAL A 126 19.307 22.455 -7.498 1.00 0.00 H new ATOM 0 HG13 VAL A 126 19.264 21.578 -5.951 1.00 0.00 H new ATOM 0 HG21 VAL A 126 20.152 18.833 -7.177 1.00 0.00 H new ATOM 0 HG22 VAL A 126 18.799 18.956 -6.028 1.00 0.00 H new ATOM 0 HG23 VAL A 126 18.546 18.210 -7.624 1.00 0.00 H new ATOM 634 N PRO A 127 15.912 20.159 -9.684 1.00 0.00 N ATOM 635 CA PRO A 127 15.268 19.273 -10.680 1.00 0.00 C ATOM 636 C PRO A 127 16.297 18.288 -11.278 1.00 0.00 C ATOM 637 O PRO A 127 17.316 18.715 -11.846 1.00 0.00 O ATOM 638 CB PRO A 127 14.717 20.265 -11.741 1.00 0.00 C ATOM 639 CG PRO A 127 15.622 21.458 -11.634 1.00 0.00 C ATOM 640 CD PRO A 127 15.976 21.571 -10.167 1.00 0.00 C ATOM 0 HA PRO A 127 14.483 18.643 -10.262 1.00 0.00 H new ATOM 0 HB2 PRO A 127 14.744 19.833 -12.742 1.00 0.00 H new ATOM 0 HB3 PRO A 127 13.680 20.532 -11.536 1.00 0.00 H new ATOM 0 HG2 PRO A 127 16.516 21.328 -12.244 1.00 0.00 H new ATOM 0 HG3 PRO A 127 15.124 22.361 -11.988 1.00 0.00 H new ATOM 0 HD2 PRO A 127 16.968 21.999 -10.025 1.00 0.00 H new ATOM 0 HD3 PRO A 127 15.273 22.210 -9.633 1.00 0.00 H new ATOM 648 N LEU A 128 16.046 16.978 -11.110 1.00 0.00 N ATOM 649 CA LEU A 128 16.918 15.921 -11.646 1.00 0.00 C ATOM 650 C LEU A 128 16.735 15.843 -13.172 1.00 0.00 C ATOM 651 O LEU A 128 15.912 15.068 -13.668 1.00 0.00 O ATOM 652 CB LEU A 128 16.610 14.551 -10.974 1.00 0.00 C ATOM 653 CG LEU A 128 16.949 14.454 -9.456 1.00 0.00 C ATOM 654 CD1 LEU A 128 16.545 13.080 -8.870 1.00 0.00 C ATOM 655 CD2 LEU A 128 18.446 14.765 -9.200 1.00 0.00 C ATOM 0 H LEU A 128 15.236 16.624 -10.601 1.00 0.00 H new ATOM 0 HA LEU A 128 17.957 16.164 -11.423 1.00 0.00 H new ATOM 0 HB2 LEU A 128 15.550 14.332 -11.106 1.00 0.00 H new ATOM 0 HB3 LEU A 128 17.164 13.775 -11.502 1.00 0.00 H new ATOM 0 HG LEU A 128 16.360 15.210 -8.936 1.00 0.00 H new ATOM 0 HD11 LEU A 128 16.796 13.049 -7.810 1.00 0.00 H new ATOM 0 HD12 LEU A 128 15.472 12.933 -8.993 1.00 0.00 H new ATOM 0 HD13 LEU A 128 17.082 12.289 -9.394 1.00 0.00 H new ATOM 0 HD21 LEU A 128 18.656 14.690 -8.133 1.00 0.00 H new ATOM 0 HD22 LEU A 128 19.064 14.050 -9.742 1.00 0.00 H new ATOM 0 HD23 LEU A 128 18.672 15.774 -9.544 1.00 0.00 H new