USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=10 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 92 CYS SG : rot -140:sc= 0.362 USER MOD Set 1.2: A 95 HIS : no HE2:sc= -0.428 K(o=-0.88,f=-2.4) USER MOD Set 1.3: A 111 CYS SG : rot -64:sc= -0.956! USER MOD Set 1.4: A 114 CYS SG : rot 46:sc= 0.143 USER MOD Single : A 100 HIS : no HE2:sc= -0.81 K(o=-0.81,f=-9!) USER MOD Single : A 103 CYS SG : rot 160:sc= -4.35 USER MOD Single : A 105 LYS NZ :NH3+ 147:sc= -1.23 (180deg=-3.19!) USER MOD Single : A 108 LYS NZ :NH3+ 175:sc=-0.00118 (180deg=-0.0439) USER MOD Single : A 116 GLN : amide:sc= 0.249 K(o=0.25,f=-0.28) USER MOD Single : A 117 SER OG : rot 180:sc= 0 USER MOD Single : A 125 MET CE :methyl -152:sc= 0 (180deg=-0.964) USER MOD ----------------------------------------------------------------- ATOM 46 N GLU A 90 10.305 4.972 -10.185 1.00 0.00 N ATOM 47 CA GLU A 90 10.810 6.324 -10.575 1.00 0.00 C ATOM 48 C GLU A 90 9.646 7.211 -11.105 1.00 0.00 C ATOM 49 O GLU A 90 9.858 8.159 -11.864 1.00 0.00 O ATOM 50 CB GLU A 90 11.958 6.199 -11.638 1.00 0.00 C ATOM 51 CG GLU A 90 11.537 5.737 -13.062 1.00 0.00 C ATOM 52 CD GLU A 90 10.880 4.347 -13.111 1.00 0.00 C ATOM 53 OE1 GLU A 90 9.643 4.264 -13.260 1.00 0.00 O ATOM 54 OE2 GLU A 90 11.593 3.337 -12.961 1.00 0.00 O ATOM 0 HA GLU A 90 11.224 6.808 -9.690 1.00 0.00 H new ATOM 0 HB2 GLU A 90 12.450 7.168 -11.725 1.00 0.00 H new ATOM 0 HB3 GLU A 90 12.701 5.498 -11.257 1.00 0.00 H new ATOM 0 HG2 GLU A 90 10.844 6.468 -13.478 1.00 0.00 H new ATOM 0 HG3 GLU A 90 12.418 5.732 -13.704 1.00 0.00 H new ATOM 61 N ARG A 91 8.418 6.888 -10.659 1.00 0.00 N ATOM 62 CA ARG A 91 7.173 7.594 -10.987 1.00 0.00 C ATOM 63 C ARG A 91 6.514 8.065 -9.677 1.00 0.00 C ATOM 64 O ARG A 91 6.465 7.293 -8.706 1.00 0.00 O ATOM 65 CB ARG A 91 6.218 6.656 -11.772 1.00 0.00 C ATOM 66 CG ARG A 91 6.848 6.050 -13.043 1.00 0.00 C ATOM 67 CD ARG A 91 5.992 4.952 -13.682 1.00 0.00 C ATOM 68 NE ARG A 91 6.697 4.305 -14.803 1.00 0.00 N ATOM 69 CZ ARG A 91 6.115 3.606 -15.786 1.00 0.00 C ATOM 70 NH1 ARG A 91 4.808 3.394 -15.793 1.00 0.00 N ATOM 71 NH2 ARG A 91 6.856 3.095 -16.748 1.00 0.00 N ATOM 0 H ARG A 91 8.264 6.096 -10.035 1.00 0.00 H new ATOM 0 HA ARG A 91 7.389 8.457 -11.616 1.00 0.00 H new ATOM 0 HB2 ARG A 91 5.897 5.847 -11.115 1.00 0.00 H new ATOM 0 HB3 ARG A 91 5.324 7.214 -12.051 1.00 0.00 H new ATOM 0 HG2 ARG A 91 7.012 6.843 -13.772 1.00 0.00 H new ATOM 0 HG3 ARG A 91 7.826 5.639 -12.794 1.00 0.00 H new ATOM 0 HD2 ARG A 91 5.736 4.205 -12.931 1.00 0.00 H new ATOM 0 HD3 ARG A 91 5.055 5.380 -14.038 1.00 0.00 H new ATOM 0 HE ARG A 91 7.712 4.397 -14.833 1.00 0.00 H new ATOM 0 HH11 ARG A 91 4.227 3.765 -15.041 1.00 0.00 H new ATOM 0 HH12 ARG A 91 4.382 2.859 -16.550 1.00 0.00 H new ATOM 0 HH21 ARG A 91 7.867 3.233 -16.741 1.00 0.00 H new ATOM 0 HH22 ARG A 91 6.419 2.562 -17.500 1.00 0.00 H new ATOM 85 N CYS A 92 6.059 9.336 -9.643 1.00 0.00 N ATOM 86 CA CYS A 92 5.382 9.926 -8.469 1.00 0.00 C ATOM 87 C CYS A 92 4.059 9.184 -8.233 1.00 0.00 C ATOM 88 O CYS A 92 3.096 9.395 -8.973 1.00 0.00 O ATOM 89 CB CYS A 92 5.142 11.438 -8.699 1.00 0.00 C ATOM 90 SG CYS A 92 4.628 12.406 -7.241 1.00 0.00 S ATOM 0 H CYS A 92 6.151 9.981 -10.428 1.00 0.00 H new ATOM 0 HA CYS A 92 6.009 9.820 -7.584 1.00 0.00 H new ATOM 0 HB2 CYS A 92 6.060 11.874 -9.093 1.00 0.00 H new ATOM 0 HB3 CYS A 92 4.380 11.550 -9.470 1.00 0.00 H new ATOM 0 HG CYS A 92 3.714 13.263 -7.589 1.00 0.00 H new ATOM 95 N ALA A 93 4.044 8.294 -7.220 1.00 0.00 N ATOM 96 CA ALA A 93 2.952 7.318 -6.974 1.00 0.00 C ATOM 97 C ALA A 93 1.552 7.961 -6.820 1.00 0.00 C ATOM 98 O ALA A 93 0.533 7.274 -6.961 1.00 0.00 O ATOM 99 CB ALA A 93 3.304 6.479 -5.739 1.00 0.00 C ATOM 0 H ALA A 93 4.799 8.229 -6.537 1.00 0.00 H new ATOM 0 HA ALA A 93 2.879 6.688 -7.860 1.00 0.00 H new ATOM 0 HB1 ALA A 93 2.508 5.759 -5.550 1.00 0.00 H new ATOM 0 HB2 ALA A 93 4.240 5.948 -5.914 1.00 0.00 H new ATOM 0 HB3 ALA A 93 3.415 7.133 -4.874 1.00 0.00 H new ATOM 105 N VAL A 94 1.520 9.270 -6.524 1.00 0.00 N ATOM 106 CA VAL A 94 0.275 10.032 -6.366 1.00 0.00 C ATOM 107 C VAL A 94 -0.457 10.196 -7.725 1.00 0.00 C ATOM 108 O VAL A 94 -1.649 9.893 -7.833 1.00 0.00 O ATOM 109 CB VAL A 94 0.543 11.455 -5.734 1.00 0.00 C ATOM 110 CG1 VAL A 94 -0.786 12.179 -5.376 1.00 0.00 C ATOM 111 CG2 VAL A 94 1.487 11.369 -4.506 1.00 0.00 C ATOM 0 H VAL A 94 2.361 9.830 -6.387 1.00 0.00 H new ATOM 0 HA VAL A 94 -0.361 9.464 -5.687 1.00 0.00 H new ATOM 0 HB VAL A 94 1.050 12.053 -6.492 1.00 0.00 H new ATOM 0 HG11 VAL A 94 -0.564 13.155 -4.944 1.00 0.00 H new ATOM 0 HG12 VAL A 94 -1.384 12.309 -6.278 1.00 0.00 H new ATOM 0 HG13 VAL A 94 -1.343 11.581 -4.655 1.00 0.00 H new ATOM 0 HG21 VAL A 94 1.647 12.368 -4.099 1.00 0.00 H new ATOM 0 HG22 VAL A 94 1.035 10.735 -3.743 1.00 0.00 H new ATOM 0 HG23 VAL A 94 2.443 10.944 -4.811 1.00 0.00 H new ATOM 121 N HIS A 95 0.272 10.671 -8.756 1.00 0.00 N ATOM 122 CA HIS A 95 -0.327 11.004 -10.080 1.00 0.00 C ATOM 123 C HIS A 95 -0.175 9.814 -11.045 1.00 0.00 C ATOM 124 O HIS A 95 -1.077 9.515 -11.833 1.00 0.00 O ATOM 125 CB HIS A 95 0.351 12.264 -10.709 1.00 0.00 C ATOM 126 CG HIS A 95 0.873 13.279 -9.724 1.00 0.00 C ATOM 127 ND1 HIS A 95 0.294 13.578 -8.522 1.00 0.00 N ATOM 128 CD2 HIS A 95 2.036 13.942 -9.738 1.00 0.00 C ATOM 129 CE1 HIS A 95 1.135 14.381 -7.860 1.00 0.00 C ATOM 130 NE2 HIS A 95 2.229 14.617 -8.559 1.00 0.00 N ATOM 0 H HIS A 95 1.277 10.835 -8.704 1.00 0.00 H new ATOM 0 HA HIS A 95 -1.384 11.219 -9.920 1.00 0.00 H new ATOM 0 HB2 HIS A 95 1.178 11.934 -11.338 1.00 0.00 H new ATOM 0 HB3 HIS A 95 -0.370 12.755 -11.363 1.00 0.00 H new ATOM 0 HD1 HIS A 95 -0.613 13.249 -8.191 1.00 0.00 H new ATOM 0 HD2 HIS A 95 2.729 13.945 -10.566 1.00 0.00 H new ATOM 0 HE1 HIS A 95 0.943 14.785 -6.877 1.00 0.00 H new ATOM 138 N GLY A 96 0.987 9.145 -10.957 1.00 0.00 N ATOM 139 CA GLY A 96 1.323 8.006 -11.815 1.00 0.00 C ATOM 140 C GLY A 96 2.147 8.385 -13.049 1.00 0.00 C ATOM 141 O GLY A 96 2.211 7.608 -14.003 1.00 0.00 O ATOM 0 H GLY A 96 1.718 9.382 -10.287 1.00 0.00 H new ATOM 0 HA2 GLY A 96 1.878 7.273 -11.230 1.00 0.00 H new ATOM 0 HA3 GLY A 96 0.401 7.523 -12.139 1.00 0.00 H new ATOM 145 N GLU A 97 2.776 9.578 -13.040 1.00 0.00 N ATOM 146 CA GLU A 97 3.713 10.023 -14.112 1.00 0.00 C ATOM 147 C GLU A 97 5.169 9.944 -13.607 1.00 0.00 C ATOM 148 O GLU A 97 5.413 9.811 -12.410 1.00 0.00 O ATOM 149 CB GLU A 97 3.355 11.462 -14.644 1.00 0.00 C ATOM 150 CG GLU A 97 2.921 12.531 -13.603 1.00 0.00 C ATOM 151 CD GLU A 97 3.953 12.844 -12.501 1.00 0.00 C ATOM 152 OE1 GLU A 97 4.778 13.773 -12.656 1.00 0.00 O ATOM 153 OE2 GLU A 97 3.917 12.164 -11.461 1.00 0.00 O ATOM 0 H GLU A 97 2.655 10.264 -12.295 1.00 0.00 H new ATOM 0 HA GLU A 97 3.607 9.347 -14.961 1.00 0.00 H new ATOM 0 HB2 GLU A 97 4.223 11.848 -15.178 1.00 0.00 H new ATOM 0 HB3 GLU A 97 2.552 11.359 -15.374 1.00 0.00 H new ATOM 0 HG2 GLU A 97 2.690 13.455 -14.133 1.00 0.00 H new ATOM 0 HG3 GLU A 97 1.999 12.196 -13.128 1.00 0.00 H new ATOM 160 N ARG A 98 6.109 10.048 -14.544 1.00 0.00 N ATOM 161 CA ARG A 98 7.552 9.914 -14.295 1.00 0.00 C ATOM 162 C ARG A 98 8.075 11.109 -13.461 1.00 0.00 C ATOM 163 O ARG A 98 7.902 12.267 -13.862 1.00 0.00 O ATOM 164 CB ARG A 98 8.257 9.823 -15.669 1.00 0.00 C ATOM 165 CG ARG A 98 9.784 9.598 -15.647 1.00 0.00 C ATOM 166 CD ARG A 98 10.347 9.510 -17.076 1.00 0.00 C ATOM 167 NE ARG A 98 11.805 9.320 -17.116 1.00 0.00 N ATOM 168 CZ ARG A 98 12.539 9.207 -18.234 1.00 0.00 C ATOM 169 NH1 ARG A 98 11.962 9.187 -19.427 1.00 0.00 N ATOM 170 NH2 ARG A 98 13.848 9.095 -18.143 1.00 0.00 N ATOM 0 H ARG A 98 5.888 10.232 -15.523 1.00 0.00 H new ATOM 0 HA ARG A 98 7.762 9.015 -13.715 1.00 0.00 H new ATOM 0 HB2 ARG A 98 7.801 9.010 -16.233 1.00 0.00 H new ATOM 0 HB3 ARG A 98 8.056 10.743 -16.217 1.00 0.00 H new ATOM 0 HG2 ARG A 98 10.268 10.414 -15.111 1.00 0.00 H new ATOM 0 HG3 ARG A 98 10.013 8.681 -15.105 1.00 0.00 H new ATOM 0 HD2 ARG A 98 9.865 8.684 -17.599 1.00 0.00 H new ATOM 0 HD3 ARG A 98 10.091 10.421 -17.617 1.00 0.00 H new ATOM 0 HE ARG A 98 12.297 9.270 -16.224 1.00 0.00 H new ATOM 0 HH11 ARG A 98 10.947 9.258 -19.504 1.00 0.00 H new ATOM 0 HH12 ARG A 98 12.533 9.101 -20.268 1.00 0.00 H new ATOM 0 HH21 ARG A 98 14.297 9.095 -17.227 1.00 0.00 H new ATOM 0 HH22 ARG A 98 14.412 9.009 -18.988 1.00 0.00 H new ATOM 184 N LEU A 99 8.708 10.815 -12.309 1.00 0.00 N ATOM 185 CA LEU A 99 9.229 11.839 -11.381 1.00 0.00 C ATOM 186 C LEU A 99 10.683 12.164 -11.755 1.00 0.00 C ATOM 187 O LEU A 99 11.479 11.242 -11.996 1.00 0.00 O ATOM 188 CB LEU A 99 9.087 11.369 -9.869 1.00 0.00 C ATOM 189 CG LEU A 99 10.132 10.327 -9.272 1.00 0.00 C ATOM 190 CD1 LEU A 99 11.421 11.004 -8.735 1.00 0.00 C ATOM 191 CD2 LEU A 99 9.508 9.431 -8.171 1.00 0.00 C ATOM 0 H LEU A 99 8.873 9.859 -11.994 1.00 0.00 H new ATOM 0 HA LEU A 99 8.638 12.750 -11.474 1.00 0.00 H new ATOM 0 HB2 LEU A 99 9.122 12.262 -9.245 1.00 0.00 H new ATOM 0 HB3 LEU A 99 8.093 10.938 -9.753 1.00 0.00 H new ATOM 0 HG LEU A 99 10.414 9.694 -10.113 1.00 0.00 H new ATOM 0 HD11 LEU A 99 12.095 10.243 -8.341 1.00 0.00 H new ATOM 0 HD12 LEU A 99 11.914 11.541 -9.545 1.00 0.00 H new ATOM 0 HD13 LEU A 99 11.161 11.704 -7.941 1.00 0.00 H new ATOM 0 HD21 LEU A 99 10.261 8.738 -7.796 1.00 0.00 H new ATOM 0 HD22 LEU A 99 9.151 10.056 -7.353 1.00 0.00 H new ATOM 0 HD23 LEU A 99 8.673 8.869 -8.589 1.00 0.00 H new ATOM 203 N HIS A 100 11.001 13.466 -11.868 1.00 0.00 N ATOM 204 CA HIS A 100 12.389 13.958 -11.908 1.00 0.00 C ATOM 205 C HIS A 100 12.458 15.300 -11.163 1.00 0.00 C ATOM 206 O HIS A 100 12.162 16.359 -11.726 1.00 0.00 O ATOM 207 CB HIS A 100 12.900 14.103 -13.370 1.00 0.00 C ATOM 208 CG HIS A 100 13.200 12.798 -14.054 1.00 0.00 C ATOM 209 ND1 HIS A 100 14.278 12.003 -13.736 1.00 0.00 N ATOM 210 CD2 HIS A 100 12.525 12.132 -15.025 1.00 0.00 C ATOM 211 CE1 HIS A 100 14.231 10.915 -14.499 1.00 0.00 C ATOM 212 NE2 HIS A 100 13.188 10.939 -15.299 1.00 0.00 N ATOM 0 H HIS A 100 10.303 14.206 -11.934 1.00 0.00 H new ATOM 0 HA HIS A 100 13.040 13.234 -11.418 1.00 0.00 H new ATOM 0 HB2 HIS A 100 12.152 14.641 -13.952 1.00 0.00 H new ATOM 0 HB3 HIS A 100 13.802 14.714 -13.368 1.00 0.00 H new ATOM 0 HD1 HIS A 100 14.990 12.212 -13.036 1.00 0.00 H new ATOM 0 HD2 HIS A 100 11.620 12.472 -15.507 1.00 0.00 H new ATOM 0 HE1 HIS A 100 14.956 10.115 -14.466 1.00 0.00 H new ATOM 220 N LEU A 101 12.800 15.199 -9.872 1.00 0.00 N ATOM 221 CA LEU A 101 13.125 16.322 -8.977 1.00 0.00 C ATOM 222 C LEU A 101 13.691 15.695 -7.690 1.00 0.00 C ATOM 223 O LEU A 101 13.338 14.562 -7.350 1.00 0.00 O ATOM 224 CB LEU A 101 11.860 17.226 -8.708 1.00 0.00 C ATOM 225 CG LEU A 101 12.061 18.660 -8.082 1.00 0.00 C ATOM 226 CD1 LEU A 101 12.274 18.631 -6.551 1.00 0.00 C ATOM 227 CD2 LEU A 101 13.188 19.437 -8.803 1.00 0.00 C ATOM 0 H LEU A 101 12.861 14.296 -9.401 1.00 0.00 H new ATOM 0 HA LEU A 101 13.859 16.992 -9.424 1.00 0.00 H new ATOM 0 HB2 LEU A 101 11.338 17.352 -9.657 1.00 0.00 H new ATOM 0 HB3 LEU A 101 11.193 16.670 -8.049 1.00 0.00 H new ATOM 0 HG LEU A 101 11.127 19.198 -8.243 1.00 0.00 H new ATOM 0 HD11 LEU A 101 12.406 19.648 -6.183 1.00 0.00 H new ATOM 0 HD12 LEU A 101 11.405 18.181 -6.071 1.00 0.00 H new ATOM 0 HD13 LEU A 101 13.162 18.043 -6.318 1.00 0.00 H new ATOM 0 HD21 LEU A 101 13.301 20.421 -8.347 1.00 0.00 H new ATOM 0 HD22 LEU A 101 14.124 18.886 -8.714 1.00 0.00 H new ATOM 0 HD23 LEU A 101 12.934 19.552 -9.857 1.00 0.00 H new ATOM 239 N PHE A 102 14.573 16.408 -6.998 1.00 0.00 N ATOM 240 CA PHE A 102 15.138 15.974 -5.718 1.00 0.00 C ATOM 241 C PHE A 102 15.333 17.206 -4.836 1.00 0.00 C ATOM 242 O PHE A 102 16.185 18.056 -5.124 1.00 0.00 O ATOM 243 CB PHE A 102 16.478 15.224 -5.916 1.00 0.00 C ATOM 244 CG PHE A 102 17.096 14.726 -4.602 1.00 0.00 C ATOM 245 CD1 PHE A 102 18.232 15.331 -4.057 1.00 0.00 C ATOM 246 CD2 PHE A 102 16.514 13.661 -3.910 1.00 0.00 C ATOM 247 CE1 PHE A 102 18.754 14.895 -2.856 1.00 0.00 C ATOM 248 CE2 PHE A 102 17.042 13.223 -2.712 1.00 0.00 C ATOM 249 CZ PHE A 102 18.166 13.836 -2.188 1.00 0.00 C ATOM 0 H PHE A 102 14.922 17.314 -7.310 1.00 0.00 H new ATOM 0 HA PHE A 102 14.452 15.276 -5.239 1.00 0.00 H new ATOM 0 HB2 PHE A 102 16.316 14.374 -6.578 1.00 0.00 H new ATOM 0 HB3 PHE A 102 17.186 15.886 -6.415 1.00 0.00 H new ATOM 0 HD1 PHE A 102 18.706 16.148 -4.581 1.00 0.00 H new ATOM 0 HD2 PHE A 102 15.640 13.174 -4.317 1.00 0.00 H new ATOM 0 HE1 PHE A 102 19.623 15.381 -2.437 1.00 0.00 H new ATOM 0 HE2 PHE A 102 16.578 12.403 -2.184 1.00 0.00 H new ATOM 0 HZ PHE A 102 18.585 13.487 -1.256 1.00 0.00 H new ATOM 259 N CYS A 103 14.525 17.306 -3.780 1.00 0.00 N ATOM 260 CA CYS A 103 14.612 18.394 -2.825 1.00 0.00 C ATOM 261 C CYS A 103 15.655 17.998 -1.780 1.00 0.00 C ATOM 262 O CYS A 103 15.480 17.009 -1.075 1.00 0.00 O ATOM 263 CB CYS A 103 13.240 18.674 -2.193 1.00 0.00 C ATOM 264 SG CYS A 103 13.232 20.147 -1.146 1.00 0.00 S ATOM 0 H CYS A 103 13.792 16.629 -3.569 1.00 0.00 H new ATOM 0 HA CYS A 103 14.915 19.320 -3.314 1.00 0.00 H new ATOM 0 HB2 CYS A 103 12.499 18.793 -2.984 1.00 0.00 H new ATOM 0 HB3 CYS A 103 12.937 17.812 -1.600 1.00 0.00 H new ATOM 0 HG CYS A 103 12.011 20.566 -0.996 1.00 0.00 H new ATOM 270 N GLU A 104 16.771 18.723 -1.772 1.00 0.00 N ATOM 271 CA GLU A 104 17.921 18.457 -0.894 1.00 0.00 C ATOM 272 C GLU A 104 17.627 18.862 0.565 1.00 0.00 C ATOM 273 O GLU A 104 18.150 18.255 1.498 1.00 0.00 O ATOM 274 CB GLU A 104 19.145 19.224 -1.438 1.00 0.00 C ATOM 275 CG GLU A 104 19.465 18.898 -2.917 1.00 0.00 C ATOM 276 CD GLU A 104 20.589 19.763 -3.489 1.00 0.00 C ATOM 277 OE1 GLU A 104 21.770 19.356 -3.412 1.00 0.00 O ATOM 278 OE2 GLU A 104 20.300 20.863 -3.992 1.00 0.00 O ATOM 0 H GLU A 104 16.910 19.527 -2.384 1.00 0.00 H new ATOM 0 HA GLU A 104 18.125 17.386 -0.890 1.00 0.00 H new ATOM 0 HB2 GLU A 104 18.967 20.295 -1.340 1.00 0.00 H new ATOM 0 HB3 GLU A 104 20.015 18.988 -0.825 1.00 0.00 H new ATOM 0 HG2 GLU A 104 19.744 17.848 -3.000 1.00 0.00 H new ATOM 0 HG3 GLU A 104 18.566 19.037 -3.517 1.00 0.00 H new ATOM 285 N LYS A 105 16.792 19.901 0.744 1.00 0.00 N ATOM 286 CA LYS A 105 16.380 20.378 2.082 1.00 0.00 C ATOM 287 C LYS A 105 15.277 19.476 2.679 1.00 0.00 C ATOM 288 O LYS A 105 15.339 19.099 3.857 1.00 0.00 O ATOM 289 CB LYS A 105 15.902 21.856 2.019 1.00 0.00 C ATOM 290 CG LYS A 105 14.827 22.142 0.942 1.00 0.00 C ATOM 291 CD LYS A 105 14.125 23.512 1.098 1.00 0.00 C ATOM 292 CE LYS A 105 13.110 23.553 2.258 1.00 0.00 C ATOM 293 NZ LYS A 105 13.742 23.574 3.600 1.00 0.00 N ATOM 0 H LYS A 105 16.385 20.432 -0.026 1.00 0.00 H new ATOM 0 HA LYS A 105 17.250 20.326 2.736 1.00 0.00 H new ATOM 0 HB2 LYS A 105 15.504 22.137 2.994 1.00 0.00 H new ATOM 0 HB3 LYS A 105 16.765 22.495 1.831 1.00 0.00 H new ATOM 0 HG2 LYS A 105 15.293 22.095 -0.042 1.00 0.00 H new ATOM 0 HG3 LYS A 105 14.075 21.354 0.977 1.00 0.00 H new ATOM 0 HD2 LYS A 105 14.880 24.282 1.258 1.00 0.00 H new ATOM 0 HD3 LYS A 105 13.612 23.757 0.168 1.00 0.00 H new ATOM 0 HE2 LYS A 105 12.481 24.436 2.148 1.00 0.00 H new ATOM 0 HE3 LYS A 105 12.455 22.684 2.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 105 13.154 24.131 4.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 105 13.829 22.601 3.958 1.00 0.00 H new ATOM 0 HZ3 LYS A 105 14.687 24.004 3.532 1.00 0.00 H new ATOM 307 N ASP A 106 14.271 19.134 1.851 1.00 0.00 N ATOM 308 CA ASP A 106 13.108 18.312 2.267 1.00 0.00 C ATOM 309 C ASP A 106 13.497 16.815 2.282 1.00 0.00 C ATOM 310 O ASP A 106 12.887 16.011 2.991 1.00 0.00 O ATOM 311 CB ASP A 106 11.921 18.584 1.298 1.00 0.00 C ATOM 312 CG ASP A 106 10.564 18.034 1.772 1.00 0.00 C ATOM 313 OD1 ASP A 106 10.214 16.884 1.433 1.00 0.00 O ATOM 314 OD2 ASP A 106 9.838 18.760 2.486 1.00 0.00 O ATOM 0 H ASP A 106 14.238 19.418 0.872 1.00 0.00 H new ATOM 0 HA ASP A 106 12.800 18.582 3.277 1.00 0.00 H new ATOM 0 HB2 ASP A 106 11.830 19.660 1.150 1.00 0.00 H new ATOM 0 HB3 ASP A 106 12.155 18.148 0.327 1.00 0.00 H new ATOM 319 N GLY A 107 14.543 16.479 1.507 1.00 0.00 N ATOM 320 CA GLY A 107 15.103 15.123 1.429 1.00 0.00 C ATOM 321 C GLY A 107 14.170 14.100 0.801 1.00 0.00 C ATOM 322 O GLY A 107 14.087 12.956 1.268 1.00 0.00 O ATOM 0 H GLY A 107 15.027 17.151 0.911 1.00 0.00 H new ATOM 0 HA2 GLY A 107 16.028 15.156 0.853 1.00 0.00 H new ATOM 0 HA3 GLY A 107 15.365 14.791 2.434 1.00 0.00 H new ATOM 326 N LYS A 108 13.470 14.515 -0.266 1.00 0.00 N ATOM 327 CA LYS A 108 12.552 13.646 -1.032 1.00 0.00 C ATOM 328 C LYS A 108 12.805 13.788 -2.538 1.00 0.00 C ATOM 329 O LYS A 108 13.012 14.902 -3.036 1.00 0.00 O ATOM 330 CB LYS A 108 11.064 13.977 -0.723 1.00 0.00 C ATOM 331 CG LYS A 108 10.574 13.519 0.668 1.00 0.00 C ATOM 332 CD LYS A 108 9.052 13.752 0.886 1.00 0.00 C ATOM 333 CE LYS A 108 8.173 12.998 -0.135 1.00 0.00 C ATOM 334 NZ LYS A 108 8.420 11.532 -0.110 1.00 0.00 N ATOM 0 H LYS A 108 13.523 15.468 -0.627 1.00 0.00 H new ATOM 0 HA LYS A 108 12.748 12.618 -0.727 1.00 0.00 H new ATOM 0 HB2 LYS A 108 10.921 15.054 -0.806 1.00 0.00 H new ATOM 0 HB3 LYS A 108 10.437 13.513 -1.484 1.00 0.00 H new ATOM 0 HG2 LYS A 108 10.795 12.459 0.793 1.00 0.00 H new ATOM 0 HG3 LYS A 108 11.131 14.054 1.437 1.00 0.00 H new ATOM 0 HD2 LYS A 108 8.782 13.435 1.893 1.00 0.00 H new ATOM 0 HD3 LYS A 108 8.841 14.819 0.821 1.00 0.00 H new ATOM 0 HE2 LYS A 108 7.122 13.192 0.079 1.00 0.00 H new ATOM 0 HE3 LYS A 108 8.371 13.382 -1.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 108 7.751 11.056 -0.749 1.00 0.00 H new ATOM 0 HZ2 LYS A 108 9.393 11.339 -0.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 108 8.289 11.174 0.858 1.00 0.00 H new ATOM 348 N ALA A 109 12.775 12.649 -3.253 1.00 0.00 N ATOM 349 CA ALA A 109 12.783 12.625 -4.717 1.00 0.00 C ATOM 350 C ALA A 109 11.354 12.913 -5.211 1.00 0.00 C ATOM 351 O ALA A 109 10.478 12.038 -5.179 1.00 0.00 O ATOM 352 CB ALA A 109 13.313 11.267 -5.227 1.00 0.00 C ATOM 0 H ALA A 109 12.745 11.723 -2.827 1.00 0.00 H new ATOM 0 HA ALA A 109 13.452 13.390 -5.112 1.00 0.00 H new ATOM 0 HB1 ALA A 109 13.314 11.263 -6.317 1.00 0.00 H new ATOM 0 HB2 ALA A 109 14.329 11.113 -4.863 1.00 0.00 H new ATOM 0 HB3 ALA A 109 12.671 10.465 -4.861 1.00 0.00 H new ATOM 358 N LEU A 110 11.124 14.171 -5.618 1.00 0.00 N ATOM 359 CA LEU A 110 9.805 14.660 -6.053 1.00 0.00 C ATOM 360 C LEU A 110 9.665 14.583 -7.584 1.00 0.00 C ATOM 361 O LEU A 110 10.569 14.129 -8.288 1.00 0.00 O ATOM 362 CB LEU A 110 9.596 16.120 -5.562 1.00 0.00 C ATOM 363 CG LEU A 110 9.665 16.349 -4.012 1.00 0.00 C ATOM 364 CD1 LEU A 110 9.568 17.856 -3.660 1.00 0.00 C ATOM 365 CD2 LEU A 110 8.572 15.526 -3.277 1.00 0.00 C ATOM 0 H LEU A 110 11.853 14.883 -5.655 1.00 0.00 H new ATOM 0 HA LEU A 110 9.038 14.022 -5.614 1.00 0.00 H new ATOM 0 HB2 LEU A 110 10.349 16.751 -6.035 1.00 0.00 H new ATOM 0 HB3 LEU A 110 8.624 16.464 -5.916 1.00 0.00 H new ATOM 0 HG LEU A 110 10.636 15.994 -3.667 1.00 0.00 H new ATOM 0 HD11 LEU A 110 9.619 17.981 -2.578 1.00 0.00 H new ATOM 0 HD12 LEU A 110 10.394 18.393 -4.127 1.00 0.00 H new ATOM 0 HD13 LEU A 110 8.623 18.255 -4.027 1.00 0.00 H new ATOM 0 HD21 LEU A 110 8.643 15.704 -2.204 1.00 0.00 H new ATOM 0 HD22 LEU A 110 7.587 15.831 -3.631 1.00 0.00 H new ATOM 0 HD23 LEU A 110 8.718 14.465 -3.480 1.00 0.00 H new ATOM 377 N CYS A 111 8.510 15.035 -8.091 1.00 0.00 N ATOM 378 CA CYS A 111 8.268 15.194 -9.537 1.00 0.00 C ATOM 379 C CYS A 111 8.183 16.694 -9.863 1.00 0.00 C ATOM 380 O CYS A 111 8.165 17.529 -8.941 1.00 0.00 O ATOM 381 CB CYS A 111 6.948 14.512 -9.944 1.00 0.00 C ATOM 382 SG CYS A 111 5.477 15.470 -9.472 1.00 0.00 S ATOM 0 H CYS A 111 7.714 15.302 -7.512 1.00 0.00 H new ATOM 0 HA CYS A 111 9.086 14.729 -10.088 1.00 0.00 H new ATOM 0 HB2 CYS A 111 6.943 14.358 -11.023 1.00 0.00 H new ATOM 0 HB3 CYS A 111 6.897 13.527 -9.481 1.00 0.00 H new ATOM 0 HG CYS A 111 5.409 15.551 -8.176 1.00 0.00 H new ATOM 387 N TRP A 112 8.108 17.032 -11.171 1.00 0.00 N ATOM 388 CA TRP A 112 7.920 18.421 -11.637 1.00 0.00 C ATOM 389 C TRP A 112 6.603 19.035 -11.089 1.00 0.00 C ATOM 390 O TRP A 112 6.574 20.207 -10.714 1.00 0.00 O ATOM 391 CB TRP A 112 7.941 18.478 -13.190 1.00 0.00 C ATOM 392 CG TRP A 112 7.779 19.878 -13.762 1.00 0.00 C ATOM 393 CD1 TRP A 112 8.726 20.862 -13.820 1.00 0.00 C ATOM 394 CD2 TRP A 112 6.583 20.454 -14.331 1.00 0.00 C ATOM 395 NE1 TRP A 112 8.194 22.000 -14.382 1.00 0.00 N ATOM 396 CE2 TRP A 112 6.889 21.770 -14.712 1.00 0.00 C ATOM 397 CE3 TRP A 112 5.290 19.973 -14.555 1.00 0.00 C ATOM 398 CZ2 TRP A 112 5.951 22.618 -15.296 1.00 0.00 C ATOM 399 CZ3 TRP A 112 4.357 20.814 -15.131 1.00 0.00 C ATOM 400 CH2 TRP A 112 4.695 22.122 -15.504 1.00 0.00 C ATOM 0 H TRP A 112 8.176 16.352 -11.928 1.00 0.00 H new ATOM 0 HA TRP A 112 8.747 19.016 -11.250 1.00 0.00 H new ATOM 0 HB2 TRP A 112 8.882 18.058 -13.546 1.00 0.00 H new ATOM 0 HB3 TRP A 112 7.143 17.844 -13.577 1.00 0.00 H new ATOM 0 HD1 TRP A 112 9.744 20.761 -13.475 1.00 0.00 H new ATOM 0 HE1 TRP A 112 8.695 22.876 -14.529 1.00 0.00 H new ATOM 0 HE3 TRP A 112 5.025 18.962 -14.283 1.00 0.00 H new ATOM 0 HZ2 TRP A 112 6.207 23.630 -15.574 1.00 0.00 H new ATOM 0 HZ3 TRP A 112 3.351 20.458 -15.296 1.00 0.00 H new ATOM 0 HH2 TRP A 112 3.948 22.751 -15.965 1.00 0.00 H new ATOM 411 N VAL A 113 5.533 18.215 -11.031 1.00 0.00 N ATOM 412 CA VAL A 113 4.191 18.649 -10.565 1.00 0.00 C ATOM 413 C VAL A 113 4.234 19.101 -9.079 1.00 0.00 C ATOM 414 O VAL A 113 3.674 20.143 -8.725 1.00 0.00 O ATOM 415 CB VAL A 113 3.113 17.506 -10.769 1.00 0.00 C ATOM 416 CG1 VAL A 113 1.685 17.988 -10.388 1.00 0.00 C ATOM 417 CG2 VAL A 113 3.149 16.970 -12.226 1.00 0.00 C ATOM 0 H VAL A 113 5.571 17.233 -11.305 1.00 0.00 H new ATOM 0 HA VAL A 113 3.894 19.504 -11.173 1.00 0.00 H new ATOM 0 HB VAL A 113 3.369 16.688 -10.096 1.00 0.00 H new ATOM 0 HG11 VAL A 113 0.974 17.176 -10.541 1.00 0.00 H new ATOM 0 HG12 VAL A 113 1.670 18.290 -9.341 1.00 0.00 H new ATOM 0 HG13 VAL A 113 1.408 18.836 -11.014 1.00 0.00 H new ATOM 0 HG21 VAL A 113 2.401 16.186 -12.344 1.00 0.00 H new ATOM 0 HG22 VAL A 113 2.934 17.784 -12.918 1.00 0.00 H new ATOM 0 HG23 VAL A 113 4.137 16.563 -12.440 1.00 0.00 H new ATOM 427 N CYS A 114 4.951 18.327 -8.227 1.00 0.00 N ATOM 428 CA CYS A 114 5.124 18.652 -6.783 1.00 0.00 C ATOM 429 C CYS A 114 6.197 19.749 -6.574 1.00 0.00 C ATOM 430 O CYS A 114 6.274 20.348 -5.498 1.00 0.00 O ATOM 431 CB CYS A 114 5.465 17.388 -5.950 1.00 0.00 C ATOM 432 SG CYS A 114 4.149 16.114 -5.926 1.00 0.00 S ATOM 0 H CYS A 114 5.422 17.469 -8.514 1.00 0.00 H new ATOM 0 HA CYS A 114 4.170 19.041 -6.427 1.00 0.00 H new ATOM 0 HB2 CYS A 114 6.377 16.942 -6.347 1.00 0.00 H new ATOM 0 HB3 CYS A 114 5.678 17.691 -4.925 1.00 0.00 H new ATOM 0 HG CYS A 114 3.697 15.934 -7.132 1.00 0.00 H new ATOM 437 N ALA A 115 7.017 20.002 -7.617 1.00 0.00 N ATOM 438 CA ALA A 115 8.006 21.107 -7.628 1.00 0.00 C ATOM 439 C ALA A 115 7.308 22.447 -7.928 1.00 0.00 C ATOM 440 O ALA A 115 7.723 23.502 -7.433 1.00 0.00 O ATOM 441 CB ALA A 115 9.103 20.821 -8.664 1.00 0.00 C ATOM 0 H ALA A 115 7.014 19.449 -8.474 1.00 0.00 H new ATOM 0 HA ALA A 115 8.469 21.177 -6.644 1.00 0.00 H new ATOM 0 HB1 ALA A 115 9.825 21.638 -8.665 1.00 0.00 H new ATOM 0 HB2 ALA A 115 9.609 19.890 -8.410 1.00 0.00 H new ATOM 0 HB3 ALA A 115 8.655 20.732 -9.654 1.00 0.00 H new ATOM 447 N GLN A 116 6.248 22.375 -8.761 1.00 0.00 N ATOM 448 CA GLN A 116 5.387 23.528 -9.094 1.00 0.00 C ATOM 449 C GLN A 116 4.366 23.769 -7.976 1.00 0.00 C ATOM 450 O GLN A 116 3.889 24.897 -7.790 1.00 0.00 O ATOM 451 CB GLN A 116 4.664 23.295 -10.446 1.00 0.00 C ATOM 452 CG GLN A 116 5.626 23.165 -11.638 1.00 0.00 C ATOM 453 CD GLN A 116 6.513 24.401 -11.863 1.00 0.00 C ATOM 454 OE1 GLN A 116 6.109 25.536 -11.610 1.00 0.00 O ATOM 455 NE2 GLN A 116 7.737 24.191 -12.315 1.00 0.00 N ATOM 0 H GLN A 116 5.965 21.511 -9.223 1.00 0.00 H new ATOM 0 HA GLN A 116 6.016 24.413 -9.189 1.00 0.00 H new ATOM 0 HB2 GLN A 116 4.060 22.390 -10.376 1.00 0.00 H new ATOM 0 HB3 GLN A 116 3.978 24.122 -10.630 1.00 0.00 H new ATOM 0 HG2 GLN A 116 6.265 22.295 -11.483 1.00 0.00 H new ATOM 0 HG3 GLN A 116 5.046 22.978 -12.541 1.00 0.00 H new ATOM 0 HE21 GLN A 116 8.050 23.242 -12.518 1.00 0.00 H new ATOM 0 HE22 GLN A 116 8.369 24.978 -12.461 1.00 0.00 H new ATOM 464 N SER A 117 4.025 22.681 -7.251 1.00 0.00 N ATOM 465 CA SER A 117 3.161 22.745 -6.074 1.00 0.00 C ATOM 466 C SER A 117 3.911 23.472 -4.945 1.00 0.00 C ATOM 467 O SER A 117 4.891 22.949 -4.396 1.00 0.00 O ATOM 468 CB SER A 117 2.741 21.322 -5.621 1.00 0.00 C ATOM 469 OG SER A 117 1.904 21.357 -4.473 1.00 0.00 O ATOM 0 H SER A 117 4.346 21.739 -7.473 1.00 0.00 H new ATOM 0 HA SER A 117 2.253 23.294 -6.322 1.00 0.00 H new ATOM 0 HB2 SER A 117 2.219 20.821 -6.436 1.00 0.00 H new ATOM 0 HB3 SER A 117 3.632 20.733 -5.403 1.00 0.00 H new ATOM 0 HG SER A 117 1.659 20.443 -4.219 1.00 0.00 H new ATOM 591 N ALA A 124 16.640 24.842 -2.728 1.00 0.00 N ATOM 592 CA ALA A 124 17.478 23.620 -2.669 1.00 0.00 C ATOM 593 C ALA A 124 16.751 22.395 -3.271 1.00 0.00 C ATOM 594 O ALA A 124 16.472 21.414 -2.576 1.00 0.00 O ATOM 595 CB ALA A 124 17.958 23.352 -1.223 1.00 0.00 C ATOM 0 HA ALA A 124 18.361 23.792 -3.285 1.00 0.00 H new ATOM 0 HB1 ALA A 124 18.571 22.451 -1.204 1.00 0.00 H new ATOM 0 HB2 ALA A 124 18.548 24.199 -0.872 1.00 0.00 H new ATOM 0 HB3 ALA A 124 17.094 23.217 -0.572 1.00 0.00 H new ATOM 601 N MET A 125 16.389 22.501 -4.561 1.00 0.00 N ATOM 602 CA MET A 125 15.699 21.434 -5.310 1.00 0.00 C ATOM 603 C MET A 125 16.344 21.300 -6.696 1.00 0.00 C ATOM 604 O MET A 125 16.223 22.200 -7.531 1.00 0.00 O ATOM 605 CB MET A 125 14.166 21.716 -5.454 1.00 0.00 C ATOM 606 CG MET A 125 13.398 21.904 -4.127 1.00 0.00 C ATOM 607 SD MET A 125 11.670 21.367 -4.192 1.00 0.00 S ATOM 608 CE MET A 125 11.007 22.340 -5.543 1.00 0.00 C ATOM 0 H MET A 125 16.568 23.336 -5.119 1.00 0.00 H new ATOM 0 HA MET A 125 15.803 20.502 -4.754 1.00 0.00 H new ATOM 0 HB2 MET A 125 14.034 22.612 -6.060 1.00 0.00 H new ATOM 0 HB3 MET A 125 13.712 20.891 -6.003 1.00 0.00 H new ATOM 0 HG2 MET A 125 13.911 21.349 -3.341 1.00 0.00 H new ATOM 0 HG3 MET A 125 13.430 22.957 -3.847 1.00 0.00 H new ATOM 0 HE1 MET A 125 9.940 22.500 -5.387 1.00 0.00 H new ATOM 0 HE2 MET A 125 11.517 23.303 -5.582 1.00 0.00 H new ATOM 0 HE3 MET A 125 11.160 21.810 -6.483 1.00 0.00 H new ATOM 618 N VAL A 126 17.059 20.190 -6.917 1.00 0.00 N ATOM 619 CA VAL A 126 17.706 19.879 -8.202 1.00 0.00 C ATOM 620 C VAL A 126 16.893 18.801 -8.963 1.00 0.00 C ATOM 621 O VAL A 126 16.489 17.806 -8.364 1.00 0.00 O ATOM 622 CB VAL A 126 19.197 19.400 -7.988 1.00 0.00 C ATOM 623 CG1 VAL A 126 20.059 20.528 -7.368 1.00 0.00 C ATOM 624 CG2 VAL A 126 19.275 18.111 -7.123 1.00 0.00 C ATOM 0 H VAL A 126 17.207 19.475 -6.205 1.00 0.00 H new ATOM 0 HA VAL A 126 17.730 20.790 -8.800 1.00 0.00 H new ATOM 0 HB VAL A 126 19.600 19.158 -8.971 1.00 0.00 H new ATOM 0 HG11 VAL A 126 21.080 20.172 -7.231 1.00 0.00 H new ATOM 0 HG12 VAL A 126 20.062 21.391 -8.033 1.00 0.00 H new ATOM 0 HG13 VAL A 126 19.643 20.815 -6.403 1.00 0.00 H new ATOM 0 HG21 VAL A 126 20.318 17.817 -7.001 1.00 0.00 H new ATOM 0 HG22 VAL A 126 18.835 18.302 -6.144 1.00 0.00 H new ATOM 0 HG23 VAL A 126 18.727 17.308 -7.616 1.00 0.00 H new ATOM 634 N PRO A 127 16.599 18.990 -10.291 1.00 0.00 N ATOM 635 CA PRO A 127 15.912 17.956 -11.107 1.00 0.00 C ATOM 636 C PRO A 127 16.811 16.714 -11.305 1.00 0.00 C ATOM 637 O PRO A 127 18.031 16.840 -11.444 1.00 0.00 O ATOM 638 CB PRO A 127 15.610 18.691 -12.442 1.00 0.00 C ATOM 639 CG PRO A 127 16.640 19.776 -12.516 1.00 0.00 C ATOM 640 CD PRO A 127 16.883 20.214 -11.087 1.00 0.00 C ATOM 0 HA PRO A 127 15.007 17.566 -10.640 1.00 0.00 H new ATOM 0 HB2 PRO A 127 15.685 18.014 -13.293 1.00 0.00 H new ATOM 0 HB3 PRO A 127 14.600 19.101 -12.449 1.00 0.00 H new ATOM 0 HG2 PRO A 127 17.559 19.412 -12.975 1.00 0.00 H new ATOM 0 HG3 PRO A 127 16.288 20.608 -13.125 1.00 0.00 H new ATOM 0 HD2 PRO A 127 17.907 20.557 -10.942 1.00 0.00 H new ATOM 0 HD3 PRO A 127 16.227 21.037 -10.803 1.00 0.00 H new ATOM 648 N LEU A 128 16.208 15.518 -11.275 1.00 0.00 N ATOM 649 CA LEU A 128 16.944 14.257 -11.446 1.00 0.00 C ATOM 650 C LEU A 128 17.320 14.063 -12.924 1.00 0.00 C ATOM 651 O LEU A 128 16.480 13.714 -13.754 1.00 0.00 O ATOM 652 CB LEU A 128 16.115 13.063 -10.898 1.00 0.00 C ATOM 653 CG LEU A 128 15.963 13.022 -9.344 1.00 0.00 C ATOM 654 CD1 LEU A 128 15.002 11.897 -8.900 1.00 0.00 C ATOM 655 CD2 LEU A 128 17.354 12.891 -8.656 1.00 0.00 C ATOM 0 H LEU A 128 15.205 15.397 -11.133 1.00 0.00 H new ATOM 0 HA LEU A 128 17.868 14.300 -10.870 1.00 0.00 H new ATOM 0 HB2 LEU A 128 15.121 13.095 -11.344 1.00 0.00 H new ATOM 0 HB3 LEU A 128 16.582 12.135 -11.227 1.00 0.00 H new ATOM 0 HG LEU A 128 15.521 13.966 -9.025 1.00 0.00 H new ATOM 0 HD11 LEU A 128 14.919 11.897 -7.813 1.00 0.00 H new ATOM 0 HD12 LEU A 128 14.018 12.064 -9.339 1.00 0.00 H new ATOM 0 HD13 LEU A 128 15.389 10.935 -9.234 1.00 0.00 H new ATOM 0 HD21 LEU A 128 17.224 12.864 -7.574 1.00 0.00 H new ATOM 0 HD22 LEU A 128 17.838 11.972 -8.986 1.00 0.00 H new ATOM 0 HD23 LEU A 128 17.975 13.745 -8.926 1.00 0.00 H new