USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 311 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 16 SER OG : rot -117:sc= 1.06 USER MOD Set 1.2: A 18 THR OG1 : rot 71:sc= 1.59 USER MOD Set 1.3: B 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN :FLIP amide:sc= 0 F(o=-1.6!,f=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot -25:sc= 0.58 USER MOD Single : A 17 MET CE :methyl 160:sc= -0.135 (180deg=-0.754) USER MOD Single : A 21 SER OG : rot 92:sc= 1.24 USER MOD Single : B 21 THR OG1 : rot 73:sc= -0.698 USER MOD Single : B 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 61 N TYR B 5 3.045 -11.254 -2.210 1.00 0.00 N ATOM 62 CA TYR B 5 2.153 -11.219 -1.063 1.00 0.00 C ATOM 63 C TYR B 5 1.433 -9.881 -1.028 1.00 0.00 C ATOM 64 O TYR B 5 1.841 -8.942 -1.709 1.00 0.00 O ATOM 65 CB TYR B 5 2.926 -11.469 0.244 1.00 0.00 C ATOM 66 CG TYR B 5 3.940 -10.399 0.601 1.00 0.00 C ATOM 67 CD1 TYR B 5 3.568 -9.269 1.321 1.00 0.00 C ATOM 68 CD2 TYR B 5 5.272 -10.521 0.221 1.00 0.00 C ATOM 69 CE1 TYR B 5 4.489 -8.295 1.649 1.00 0.00 C ATOM 70 CE2 TYR B 5 6.200 -9.551 0.545 1.00 0.00 C ATOM 71 CZ TYR B 5 5.803 -8.439 1.260 1.00 0.00 C ATOM 72 OH TYR B 5 6.725 -7.467 1.583 1.00 0.00 O ATOM 0 HA TYR B 5 1.415 -12.016 -1.159 1.00 0.00 H new ATOM 0 HB2 TYR B 5 2.210 -11.558 1.061 1.00 0.00 H new ATOM 0 HB3 TYR B 5 3.442 -12.426 0.167 1.00 0.00 H new ATOM 0 HD1 TYR B 5 2.540 -9.151 1.629 1.00 0.00 H new ATOM 0 HD2 TYR B 5 5.587 -11.390 -0.338 1.00 0.00 H new ATOM 0 HE1 TYR B 5 4.181 -7.424 2.208 1.00 0.00 H new ATOM 0 HE2 TYR B 5 7.230 -9.662 0.241 1.00 0.00 H new ATOM 0 HH TYR B 5 7.605 -7.722 1.235 1.00 0.00 H new ATOM 82 N GLY B 6 0.361 -9.789 -0.259 1.00 0.00 N ATOM 83 CA GLY B 6 -0.372 -8.546 -0.196 1.00 0.00 C ATOM 84 C GLY B 6 -1.333 -8.479 0.968 1.00 0.00 C ATOM 85 O GLY B 6 -2.111 -9.407 1.203 1.00 0.00 O ATOM 0 H GLY B 6 -0.011 -10.544 0.317 1.00 0.00 H new ATOM 0 HA2 GLY B 6 0.334 -7.719 -0.124 1.00 0.00 H new ATOM 0 HA3 GLY B 6 -0.927 -8.411 -1.125 1.00 0.00 H new ATOM 89 N VAL B 7 -1.290 -7.366 1.681 1.00 0.00 N ATOM 90 CA VAL B 7 -2.166 -7.142 2.815 1.00 0.00 C ATOM 91 C VAL B 7 -3.344 -6.277 2.382 1.00 0.00 C ATOM 92 O VAL B 7 -3.197 -5.401 1.531 1.00 0.00 O ATOM 93 CB VAL B 7 -1.409 -6.484 3.995 1.00 0.00 C ATOM 94 CG1 VAL B 7 -0.730 -5.193 3.562 1.00 0.00 C ATOM 95 CG2 VAL B 7 -2.334 -6.237 5.178 1.00 0.00 C ATOM 0 H VAL B 7 -0.649 -6.596 1.490 1.00 0.00 H new ATOM 0 HA VAL B 7 -2.534 -8.106 3.165 1.00 0.00 H new ATOM 0 HB VAL B 7 -0.635 -7.181 4.315 1.00 0.00 H new ATOM 0 HG11 VAL B 7 -0.207 -4.754 4.412 1.00 0.00 H new ATOM 0 HG12 VAL B 7 -0.016 -5.407 2.767 1.00 0.00 H new ATOM 0 HG13 VAL B 7 -1.480 -4.492 3.197 1.00 0.00 H new ATOM 0 HG21 VAL B 7 -1.772 -5.774 5.989 1.00 0.00 H new ATOM 0 HG22 VAL B 7 -3.144 -5.574 4.874 1.00 0.00 H new ATOM 0 HG23 VAL B 7 -2.749 -7.185 5.519 1.00 0.00 H new ATOM 105 N ARG B 8 -4.509 -6.535 2.954 1.00 0.00 N ATOM 106 CA ARG B 8 -5.699 -5.771 2.608 1.00 0.00 C ATOM 107 C ARG B 8 -5.655 -4.396 3.255 1.00 0.00 C ATOM 108 O ARG B 8 -5.710 -4.268 4.476 1.00 0.00 O ATOM 109 CB ARG B 8 -6.972 -6.510 3.028 1.00 0.00 C ATOM 110 CG ARG B 8 -7.510 -7.462 1.967 1.00 0.00 C ATOM 111 CD ARG B 8 -6.534 -8.586 1.657 1.00 0.00 C ATOM 112 NE ARG B 8 -6.994 -9.415 0.543 1.00 0.00 N ATOM 113 CZ ARG B 8 -6.320 -10.455 0.054 1.00 0.00 C ATOM 114 NH1 ARG B 8 -5.154 -10.813 0.584 1.00 0.00 N ATOM 115 NH2 ARG B 8 -6.810 -11.127 -0.981 1.00 0.00 N ATOM 0 H ARG B 8 -4.657 -7.261 3.655 1.00 0.00 H new ATOM 0 HA ARG B 8 -5.716 -5.652 1.525 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -6.770 -7.073 3.939 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -7.743 -5.778 3.270 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -8.454 -7.887 2.307 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -7.722 -6.905 1.055 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -5.558 -8.164 1.417 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -6.403 -9.208 2.543 1.00 0.00 H new ATOM 0 HE ARG B 8 -7.889 -9.182 0.113 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -4.769 -10.290 1.371 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -4.644 -11.610 0.204 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -7.698 -10.846 -1.397 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -6.299 -11.924 -1.360 1.00 0.00 H new ATOM 129 N LEU B 9 -5.552 -3.380 2.420 1.00 0.00 N ATOM 130 CA LEU B 9 -5.496 -2.003 2.877 1.00 0.00 C ATOM 131 C LEU B 9 -6.570 -1.201 2.161 1.00 0.00 C ATOM 132 O LEU B 9 -6.785 -1.384 0.963 1.00 0.00 O ATOM 133 CB LEU B 9 -4.116 -1.408 2.596 1.00 0.00 C ATOM 134 CG LEU B 9 -2.935 -2.209 3.147 1.00 0.00 C ATOM 135 CD1 LEU B 9 -1.624 -1.616 2.666 1.00 0.00 C ATOM 136 CD2 LEU B 9 -2.977 -2.250 4.666 1.00 0.00 C ATOM 0 H LEU B 9 -5.505 -3.485 1.406 1.00 0.00 H new ATOM 0 HA LEU B 9 -5.670 -1.968 3.952 1.00 0.00 H new ATOM 0 HB2 LEU B 9 -3.994 -1.308 1.517 1.00 0.00 H new ATOM 0 HB3 LEU B 9 -4.079 -0.403 3.016 1.00 0.00 H new ATOM 0 HG LEU B 9 -3.009 -3.231 2.776 1.00 0.00 H new ATOM 0 HD11 LEU B 9 -0.793 -2.197 3.067 1.00 0.00 H new ATOM 0 HD12 LEU B 9 -1.592 -1.640 1.577 1.00 0.00 H new ATOM 0 HD13 LEU B 9 -1.544 -0.584 3.009 1.00 0.00 H new ATOM 0 HD21 LEU B 9 -2.129 -2.824 5.038 1.00 0.00 H new ATOM 0 HD22 LEU B 9 -2.928 -1.234 5.059 1.00 0.00 H new ATOM 0 HD23 LEU B 9 -3.905 -2.721 4.992 1.00 0.00 H new ATOM 148 N CYS B 10 -7.271 -0.343 2.886 1.00 0.00 N ATOM 149 CA CYS B 10 -8.343 0.429 2.281 1.00 0.00 C ATOM 150 C CYS B 10 -8.280 1.909 2.649 1.00 0.00 C ATOM 151 O CYS B 10 -8.069 2.267 3.810 1.00 0.00 O ATOM 152 CB CYS B 10 -9.694 -0.156 2.702 1.00 0.00 C ATOM 153 SG CYS B 10 -9.828 -1.960 2.467 1.00 0.00 S ATOM 0 H CYS B 10 -7.120 -0.166 3.879 1.00 0.00 H new ATOM 0 HA CYS B 10 -8.223 0.364 1.200 1.00 0.00 H new ATOM 0 HB2 CYS B 10 -9.868 0.077 3.753 1.00 0.00 H new ATOM 0 HB3 CYS B 10 -10.484 0.334 2.132 1.00 0.00 H new ATOM 158 N GLY B 11 -8.488 2.752 1.638 1.00 0.00 N ATOM 159 CA GLY B 11 -8.499 4.197 1.814 1.00 0.00 C ATOM 160 C GLY B 11 -7.343 4.751 2.627 1.00 0.00 C ATOM 161 O GLY B 11 -6.176 4.586 2.272 1.00 0.00 O ATOM 0 H GLY B 11 -8.653 2.450 0.678 1.00 0.00 H new ATOM 0 HA2 GLY B 11 -8.491 4.668 0.831 1.00 0.00 H new ATOM 0 HA3 GLY B 11 -9.433 4.482 2.297 1.00 0.00 H new ATOM 165 N ARG B 12 -7.699 5.429 3.710 1.00 0.00 N ATOM 166 CA ARG B 12 -6.742 6.059 4.612 1.00 0.00 C ATOM 167 C ARG B 12 -5.707 5.073 5.137 1.00 0.00 C ATOM 168 O ARG B 12 -4.516 5.383 5.194 1.00 0.00 O ATOM 169 CB ARG B 12 -7.494 6.665 5.794 1.00 0.00 C ATOM 170 CG ARG B 12 -6.597 7.315 6.833 1.00 0.00 C ATOM 171 CD ARG B 12 -7.279 7.396 8.191 1.00 0.00 C ATOM 172 NE ARG B 12 -8.633 7.950 8.106 1.00 0.00 N ATOM 173 CZ ARG B 12 -9.748 7.208 8.107 1.00 0.00 C ATOM 174 NH1 ARG B 12 -9.677 5.884 8.208 1.00 0.00 N ATOM 175 NH2 ARG B 12 -10.937 7.796 8.007 1.00 0.00 N ATOM 0 H ARG B 12 -8.671 5.559 3.991 1.00 0.00 H new ATOM 0 HA ARG B 12 -6.213 6.828 4.048 1.00 0.00 H new ATOM 0 HB2 ARG B 12 -8.197 7.409 5.420 1.00 0.00 H new ATOM 0 HB3 ARG B 12 -8.082 5.884 6.275 1.00 0.00 H new ATOM 0 HG2 ARG B 12 -5.672 6.745 6.923 1.00 0.00 H new ATOM 0 HG3 ARG B 12 -6.323 8.317 6.502 1.00 0.00 H new ATOM 0 HD2 ARG B 12 -7.324 6.400 8.631 1.00 0.00 H new ATOM 0 HD3 ARG B 12 -6.679 8.013 8.859 1.00 0.00 H new ATOM 0 HE ARG B 12 -8.732 8.963 8.042 1.00 0.00 H new ATOM 0 HH11 ARG B 12 -8.769 5.426 8.285 1.00 0.00 H new ATOM 0 HH12 ARG B 12 -10.531 5.326 8.208 1.00 0.00 H new ATOM 0 HH21 ARG B 12 -10.999 8.811 7.930 1.00 0.00 H new ATOM 0 HH22 ARG B 12 -11.787 7.232 8.008 1.00 0.00 H new ATOM 189 N GLU B 13 -6.172 3.900 5.533 1.00 0.00 N ATOM 190 CA GLU B 13 -5.304 2.869 6.078 1.00 0.00 C ATOM 191 C GLU B 13 -4.318 2.412 5.020 1.00 0.00 C ATOM 192 O GLU B 13 -3.137 2.197 5.299 1.00 0.00 O ATOM 193 CB GLU B 13 -6.140 1.697 6.594 1.00 0.00 C ATOM 194 CG GLU B 13 -6.947 2.016 7.854 1.00 0.00 C ATOM 195 CD GLU B 13 -7.834 3.244 7.711 1.00 0.00 C ATOM 196 OE1 GLU B 13 -8.693 3.260 6.806 1.00 0.00 O ATOM 197 OE2 GLU B 13 -7.653 4.211 8.485 1.00 0.00 O ATOM 0 H GLU B 13 -7.156 3.636 5.486 1.00 0.00 H new ATOM 0 HA GLU B 13 -4.741 3.278 6.917 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -6.824 1.378 5.808 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -5.479 0.856 6.802 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -7.568 1.156 8.106 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -6.261 2.168 8.687 1.00 0.00 H new ATOM 204 N PHE B 14 -4.811 2.316 3.795 1.00 0.00 N ATOM 205 CA PHE B 14 -3.990 1.936 2.659 1.00 0.00 C ATOM 206 C PHE B 14 -2.862 2.946 2.484 1.00 0.00 C ATOM 207 O PHE B 14 -1.689 2.585 2.395 1.00 0.00 O ATOM 208 CB PHE B 14 -4.865 1.875 1.399 1.00 0.00 C ATOM 209 CG PHE B 14 -4.114 2.060 0.109 1.00 0.00 C ATOM 210 CD1 PHE B 14 -3.117 1.176 -0.277 1.00 0.00 C ATOM 211 CD2 PHE B 14 -4.398 3.142 -0.708 1.00 0.00 C ATOM 212 CE1 PHE B 14 -2.422 1.373 -1.455 1.00 0.00 C ATOM 213 CE2 PHE B 14 -3.710 3.339 -1.883 1.00 0.00 C ATOM 214 CZ PHE B 14 -2.722 2.457 -2.257 1.00 0.00 C ATOM 0 H PHE B 14 -5.787 2.499 3.562 1.00 0.00 H new ATOM 0 HA PHE B 14 -3.551 0.953 2.829 1.00 0.00 H new ATOM 0 HB2 PHE B 14 -5.376 0.912 1.373 1.00 0.00 H new ATOM 0 HB3 PHE B 14 -5.636 2.643 1.470 1.00 0.00 H new ATOM 0 HD1 PHE B 14 -2.882 0.327 0.348 1.00 0.00 H new ATOM 0 HD2 PHE B 14 -5.170 3.840 -0.419 1.00 0.00 H new ATOM 0 HE1 PHE B 14 -1.646 0.681 -1.748 1.00 0.00 H new ATOM 0 HE2 PHE B 14 -3.945 4.185 -2.511 1.00 0.00 H new ATOM 0 HZ PHE B 14 -2.181 2.612 -3.178 1.00 0.00 H new ATOM 224 N ILE B 15 -3.236 4.215 2.452 1.00 0.00 N ATOM 225 CA ILE B 15 -2.280 5.298 2.293 1.00 0.00 C ATOM 226 C ILE B 15 -1.310 5.353 3.469 1.00 0.00 C ATOM 227 O ILE B 15 -0.112 5.563 3.281 1.00 0.00 O ATOM 228 CB ILE B 15 -3.005 6.650 2.141 1.00 0.00 C ATOM 229 CG1 ILE B 15 -3.968 6.581 0.953 1.00 0.00 C ATOM 230 CG2 ILE B 15 -2.004 7.784 1.958 1.00 0.00 C ATOM 231 CD1 ILE B 15 -4.867 7.788 0.819 1.00 0.00 C ATOM 0 H ILE B 15 -4.205 4.522 2.535 1.00 0.00 H new ATOM 0 HA ILE B 15 -1.709 5.103 1.385 1.00 0.00 H new ATOM 0 HB ILE B 15 -3.572 6.852 3.049 1.00 0.00 H new ATOM 0 HG12 ILE B 15 -3.390 6.468 0.036 1.00 0.00 H new ATOM 0 HG13 ILE B 15 -4.587 5.689 1.052 1.00 0.00 H new ATOM 0 HG21 ILE B 15 -2.539 8.728 1.853 1.00 0.00 H new ATOM 0 HG22 ILE B 15 -1.348 7.834 2.827 1.00 0.00 H new ATOM 0 HG23 ILE B 15 -1.408 7.603 1.063 1.00 0.00 H new ATOM 0 HD11 ILE B 15 -5.519 7.662 -0.046 1.00 0.00 H new ATOM 0 HD12 ILE B 15 -5.474 7.891 1.719 1.00 0.00 H new ATOM 0 HD13 ILE B 15 -4.258 8.682 0.687 1.00 0.00 H new ATOM 243 N ARG B 16 -1.820 5.152 4.680 1.00 0.00 N ATOM 244 CA ARG B 16 -0.973 5.178 5.867 1.00 0.00 C ATOM 245 C ARG B 16 0.070 4.069 5.824 1.00 0.00 C ATOM 246 O ARG B 16 1.213 4.281 6.213 1.00 0.00 O ATOM 247 CB ARG B 16 -1.803 5.082 7.148 1.00 0.00 C ATOM 248 CG ARG B 16 -2.432 6.404 7.578 1.00 0.00 C ATOM 249 CD ARG B 16 -1.380 7.481 7.835 1.00 0.00 C ATOM 250 NE ARG B 16 -1.030 8.228 6.622 1.00 0.00 N ATOM 251 CZ ARG B 16 -0.073 9.163 6.561 1.00 0.00 C ATOM 252 NH1 ARG B 16 0.691 9.421 7.617 1.00 0.00 N ATOM 253 NH2 ARG B 16 0.135 9.835 5.439 1.00 0.00 N ATOM 0 H ARG B 16 -2.807 4.971 4.865 1.00 0.00 H new ATOM 0 HA ARG B 16 -0.453 6.136 5.872 1.00 0.00 H new ATOM 0 HB2 ARG B 16 -2.593 4.345 7.003 1.00 0.00 H new ATOM 0 HB3 ARG B 16 -1.168 4.714 7.954 1.00 0.00 H new ATOM 0 HG2 ARG B 16 -3.120 6.746 6.805 1.00 0.00 H new ATOM 0 HG3 ARG B 16 -3.020 6.248 8.482 1.00 0.00 H new ATOM 0 HD2 ARG B 16 -1.752 8.174 8.590 1.00 0.00 H new ATOM 0 HD3 ARG B 16 -0.482 7.017 8.243 1.00 0.00 H new ATOM 0 HE ARG B 16 -1.550 8.022 5.769 1.00 0.00 H new ATOM 0 HH11 ARG B 16 0.552 8.905 8.486 1.00 0.00 H new ATOM 0 HH12 ARG B 16 1.417 10.135 7.559 1.00 0.00 H new ATOM 0 HH21 ARG B 16 -0.435 9.642 4.616 1.00 0.00 H new ATOM 0 HH22 ARG B 16 0.865 10.546 5.398 1.00 0.00 H new ATOM 267 N ALA B 17 -0.317 2.896 5.335 1.00 0.00 N ATOM 268 CA ALA B 17 0.610 1.772 5.232 1.00 0.00 C ATOM 269 C ALA B 17 1.715 2.087 4.229 1.00 0.00 C ATOM 270 O ALA B 17 2.880 1.756 4.451 1.00 0.00 O ATOM 271 CB ALA B 17 -0.128 0.505 4.843 1.00 0.00 C ATOM 0 H ALA B 17 -1.261 2.698 5.005 1.00 0.00 H new ATOM 0 HA ALA B 17 1.069 1.609 6.207 1.00 0.00 H new ATOM 0 HB1 ALA B 17 0.580 -0.321 4.771 1.00 0.00 H new ATOM 0 HB2 ALA B 17 -0.879 0.275 5.599 1.00 0.00 H new ATOM 0 HB3 ALA B 17 -0.616 0.649 3.879 1.00 0.00 H new ATOM 277 N VAL B 18 1.349 2.766 3.145 1.00 0.00 N ATOM 278 CA VAL B 18 2.313 3.170 2.129 1.00 0.00 C ATOM 279 C VAL B 18 3.309 4.122 2.764 1.00 0.00 C ATOM 280 O VAL B 18 4.513 4.053 2.524 1.00 0.00 O ATOM 281 CB VAL B 18 1.624 3.875 0.938 1.00 0.00 C ATOM 282 CG1 VAL B 18 2.646 4.360 -0.077 1.00 0.00 C ATOM 283 CG2 VAL B 18 0.614 2.954 0.276 1.00 0.00 C ATOM 0 H VAL B 18 0.389 3.048 2.949 1.00 0.00 H new ATOM 0 HA VAL B 18 2.811 2.279 1.747 1.00 0.00 H new ATOM 0 HB VAL B 18 1.094 4.744 1.328 1.00 0.00 H new ATOM 0 HG11 VAL B 18 2.133 4.852 -0.903 1.00 0.00 H new ATOM 0 HG12 VAL B 18 3.326 5.066 0.400 1.00 0.00 H new ATOM 0 HG13 VAL B 18 3.214 3.510 -0.456 1.00 0.00 H new ATOM 0 HG21 VAL B 18 0.142 3.472 -0.559 1.00 0.00 H new ATOM 0 HG22 VAL B 18 1.121 2.061 -0.090 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -0.147 2.667 1.002 1.00 0.00 H new ATOM 293 N ILE B 19 2.777 4.994 3.602 1.00 0.00 N ATOM 294 CA ILE B 19 3.585 5.964 4.318 1.00 0.00 C ATOM 295 C ILE B 19 4.445 5.263 5.357 1.00 0.00 C ATOM 296 O ILE B 19 5.594 5.638 5.578 1.00 0.00 O ATOM 297 CB ILE B 19 2.708 7.040 4.973 1.00 0.00 C ATOM 298 CG1 ILE B 19 1.938 7.795 3.892 1.00 0.00 C ATOM 299 CG2 ILE B 19 3.548 8.000 5.795 1.00 0.00 C ATOM 300 CD1 ILE B 19 2.783 8.168 2.698 1.00 0.00 C ATOM 0 H ILE B 19 1.779 5.050 3.804 1.00 0.00 H new ATOM 0 HA ILE B 19 4.238 6.462 3.601 1.00 0.00 H new ATOM 0 HB ILE B 19 2.002 6.555 5.648 1.00 0.00 H new ATOM 0 HG12 ILE B 19 1.102 7.181 3.557 1.00 0.00 H new ATOM 0 HG13 ILE B 19 1.515 8.702 4.325 1.00 0.00 H new ATOM 0 HG21 ILE B 19 2.902 8.752 6.248 1.00 0.00 H new ATOM 0 HG22 ILE B 19 4.068 7.449 6.578 1.00 0.00 H new ATOM 0 HG23 ILE B 19 4.278 8.489 5.150 1.00 0.00 H new ATOM 0 HD11 ILE B 19 2.170 8.701 1.971 1.00 0.00 H new ATOM 0 HD12 ILE B 19 3.605 8.808 3.019 1.00 0.00 H new ATOM 0 HD13 ILE B 19 3.185 7.264 2.240 1.00 0.00 H new ATOM 312 N PHE B 20 3.891 4.214 5.954 1.00 0.00 N ATOM 313 CA PHE B 20 4.607 3.410 6.933 1.00 0.00 C ATOM 314 C PHE B 20 5.881 2.882 6.291 1.00 0.00 C ATOM 315 O PHE B 20 6.957 2.915 6.882 1.00 0.00 O ATOM 316 CB PHE B 20 3.728 2.245 7.397 1.00 0.00 C ATOM 317 CG PHE B 20 3.146 2.414 8.770 1.00 0.00 C ATOM 318 CD1 PHE B 20 2.636 3.634 9.183 1.00 0.00 C ATOM 319 CD2 PHE B 20 3.108 1.344 9.645 1.00 0.00 C ATOM 320 CE1 PHE B 20 2.098 3.781 10.447 1.00 0.00 C ATOM 321 CE2 PHE B 20 2.573 1.484 10.910 1.00 0.00 C ATOM 322 CZ PHE B 20 2.066 2.703 11.312 1.00 0.00 C ATOM 0 H PHE B 20 2.938 3.899 5.773 1.00 0.00 H new ATOM 0 HA PHE B 20 4.858 4.019 7.801 1.00 0.00 H new ATOM 0 HB2 PHE B 20 2.914 2.114 6.684 1.00 0.00 H new ATOM 0 HB3 PHE B 20 4.319 1.330 7.377 1.00 0.00 H new ATOM 0 HD1 PHE B 20 2.659 4.479 8.510 1.00 0.00 H new ATOM 0 HD2 PHE B 20 3.502 0.387 9.335 1.00 0.00 H new ATOM 0 HE1 PHE B 20 1.703 4.737 10.759 1.00 0.00 H new ATOM 0 HE2 PHE B 20 2.551 0.641 11.584 1.00 0.00 H new ATOM 0 HZ PHE B 20 1.645 2.815 12.300 1.00 0.00 H new ATOM 332 N THR B 21 5.733 2.427 5.055 1.00 0.00 N ATOM 333 CA THR B 21 6.843 1.918 4.274 1.00 0.00 C ATOM 334 C THR B 21 7.745 3.067 3.816 1.00 0.00 C ATOM 335 O THR B 21 8.967 2.938 3.764 1.00 0.00 O ATOM 336 CB THR B 21 6.318 1.149 3.046 1.00 0.00 C ATOM 337 OG1 THR B 21 5.353 0.177 3.468 1.00 0.00 O ATOM 338 CG2 THR B 21 7.453 0.456 2.309 1.00 0.00 C ATOM 0 H THR B 21 4.837 2.402 4.568 1.00 0.00 H new ATOM 0 HA THR B 21 7.424 1.241 4.900 1.00 0.00 H new ATOM 0 HB THR B 21 5.853 1.862 2.365 1.00 0.00 H new ATOM 0 HG1 THR B 21 4.525 0.631 3.731 1.00 0.00 H new ATOM 0 HG21 THR B 21 7.054 -0.079 1.447 1.00 0.00 H new ATOM 0 HG22 THR B 21 8.176 1.199 1.972 1.00 0.00 H new ATOM 0 HG23 THR B 21 7.944 -0.250 2.979 1.00 0.00 H new ATOM 346 N CYS B 22 7.115 4.190 3.483 1.00 0.00 N ATOM 347 CA CYS B 22 7.821 5.382 3.020 1.00 0.00 C ATOM 348 C CYS B 22 8.726 5.948 4.115 1.00 0.00 C ATOM 349 O CYS B 22 9.816 6.445 3.836 1.00 0.00 O ATOM 350 CB CYS B 22 6.816 6.453 2.584 1.00 0.00 C ATOM 351 SG CYS B 22 7.459 7.621 1.340 1.00 0.00 S ATOM 0 H CYS B 22 6.102 4.300 3.526 1.00 0.00 H new ATOM 0 HA CYS B 22 8.442 5.095 2.171 1.00 0.00 H new ATOM 0 HB2 CYS B 22 5.931 5.961 2.181 1.00 0.00 H new ATOM 0 HB3 CYS B 22 6.497 7.014 3.462 1.00 0.00 H new ATOM 356 N GLY B 23 8.261 5.882 5.357 1.00 0.00 N ATOM 357 CA GLY B 23 9.034 6.398 6.469 1.00 0.00 C ATOM 358 C GLY B 23 8.457 7.687 7.024 1.00 0.00 C ATOM 359 O GLY B 23 8.933 8.200 8.035 1.00 0.00 O ATOM 0 H GLY B 23 7.360 5.479 5.613 1.00 0.00 H new ATOM 0 HA2 GLY B 23 9.072 5.649 7.260 1.00 0.00 H new ATOM 0 HA3 GLY B 23 10.060 6.572 6.145 1.00 0.00 H new ATOM 363 N GLY B 24 7.428 8.207 6.358 1.00 0.00 N ATOM 364 CA GLY B 24 6.789 9.440 6.797 1.00 0.00 C ATOM 365 C GLY B 24 7.739 10.622 6.779 1.00 0.00 C ATOM 366 O GLY B 24 7.695 11.485 7.654 1.00 0.00 O ATOM 0 H GLY B 24 7.023 7.795 5.518 1.00 0.00 H new ATOM 0 HA2 GLY B 24 5.936 9.653 6.153 1.00 0.00 H new ATOM 0 HA3 GLY B 24 6.400 9.305 7.806 1.00 0.00 H new ATOM 370 N SER B 25 8.611 10.649 5.786 1.00 0.00 N ATOM 371 CA SER B 25 9.599 11.711 5.650 1.00 0.00 C ATOM 372 C SER B 25 9.107 12.829 4.734 1.00 0.00 C ATOM 373 O SER B 25 9.903 13.484 4.059 1.00 0.00 O ATOM 374 CB SER B 25 10.866 11.114 5.068 1.00 0.00 C ATOM 375 OG SER B 25 11.268 9.969 5.803 1.00 0.00 O ATOM 0 H SER B 25 8.656 9.940 5.054 1.00 0.00 H new ATOM 0 HA SER B 25 9.781 12.142 6.634 1.00 0.00 H new ATOM 0 HB2 SER B 25 10.700 10.842 4.026 1.00 0.00 H new ATOM 0 HB3 SER B 25 11.663 11.858 5.080 1.00 0.00 H new ATOM 0 HG SER B 25 12.086 9.599 5.410 1.00 0.00 H new ATOM 381 N ARG B 26 7.803 13.037 4.708 1.00 0.00 N ATOM 382 CA ARG B 26 7.211 14.069 3.863 1.00 0.00 C ATOM 383 C ARG B 26 5.722 14.193 4.140 1.00 0.00 C ATOM 384 O ARG B 26 5.151 15.280 4.074 1.00 0.00 O ATOM 385 CB ARG B 26 7.428 13.723 2.384 1.00 0.00 C ATOM 386 CG ARG B 26 6.950 14.792 1.413 1.00 0.00 C ATOM 387 CD ARG B 26 7.090 14.322 -0.026 1.00 0.00 C ATOM 388 NE ARG B 26 6.195 13.201 -0.325 1.00 0.00 N ATOM 389 CZ ARG B 26 6.304 12.416 -1.400 1.00 0.00 C ATOM 390 NH1 ARG B 26 7.297 12.595 -2.263 1.00 0.00 N ATOM 391 NH2 ARG B 26 5.418 11.449 -1.604 1.00 0.00 N ATOM 0 H ARG B 26 7.130 12.507 5.261 1.00 0.00 H new ATOM 0 HA ARG B 26 7.694 15.019 4.089 1.00 0.00 H new ATOM 0 HB2 ARG B 26 8.490 13.546 2.217 1.00 0.00 H new ATOM 0 HB3 ARG B 26 6.911 12.790 2.162 1.00 0.00 H new ATOM 0 HG2 ARG B 26 5.908 15.037 1.620 1.00 0.00 H new ATOM 0 HG3 ARG B 26 7.527 15.705 1.559 1.00 0.00 H new ATOM 0 HD2 ARG B 26 6.873 15.150 -0.701 1.00 0.00 H new ATOM 0 HD3 ARG B 26 8.121 14.022 -0.211 1.00 0.00 H new ATOM 0 HE ARG B 26 5.439 13.007 0.331 1.00 0.00 H new ATOM 0 HH11 ARG B 26 7.981 13.335 -2.107 1.00 0.00 H new ATOM 0 HH12 ARG B 26 7.375 11.993 -3.082 1.00 0.00 H new ATOM 0 HH21 ARG B 26 4.656 11.307 -0.941 1.00 0.00 H new ATOM 0 HH22 ARG B 26 5.499 10.848 -2.424 1.00 0.00 H new ATOM 405 N TRP B 27 5.105 13.060 4.428 1.00 0.00 N ATOM 406 CA TRP B 27 3.683 12.990 4.697 1.00 0.00 C ATOM 407 C TRP B 27 3.377 11.658 5.356 1.00 0.00 C ATOM 408 O TRP B 27 4.330 10.866 5.501 1.00 0.00 O ATOM 409 CB TRP B 27 2.879 13.142 3.396 1.00 0.00 C ATOM 410 CG TRP B 27 3.208 12.128 2.327 1.00 0.00 C ATOM 411 CD1 TRP B 27 4.424 11.551 2.064 1.00 0.00 C ATOM 412 CD2 TRP B 27 2.291 11.570 1.380 1.00 0.00 C ATOM 413 NE1 TRP B 27 4.312 10.679 1.008 1.00 0.00 N ATOM 414 CE2 TRP B 27 3.013 10.671 0.574 1.00 0.00 C ATOM 415 CE3 TRP B 27 0.927 11.745 1.139 1.00 0.00 C ATOM 416 CZ2 TRP B 27 2.416 9.951 -0.457 1.00 0.00 C ATOM 417 CZ3 TRP B 27 0.336 11.029 0.117 1.00 0.00 C ATOM 418 CH2 TRP B 27 1.078 10.140 -0.670 1.00 0.00 C ATOM 419 OXT TRP B 27 2.205 11.410 5.716 1.00 0.00 O ATOM 0 H TRP B 27 5.581 12.159 4.482 1.00 0.00 H new ATOM 0 HA TRP B 27 3.397 13.804 5.363 1.00 0.00 H new ATOM 0 HB2 TRP B 27 1.817 13.070 3.631 1.00 0.00 H new ATOM 0 HB3 TRP B 27 3.050 14.141 2.994 1.00 0.00 H new ATOM 0 HD1 TRP B 27 5.336 11.752 2.607 1.00 0.00 H new ATOM 0 HE1 TRP B 27 5.073 10.127 0.612 1.00 0.00 H new ATOM 0 HE3 TRP B 27 0.345 12.428 1.741 1.00 0.00 H new ATOM 0 HZ2 TRP B 27 2.989 9.268 -1.067 1.00 0.00 H new ATOM 0 HZ3 TRP B 27 -0.718 11.157 -0.079 1.00 0.00 H new ATOM 0 HH2 TRP B 27 0.585 9.593 -1.460 1.00 0.00 H new ATOM 445 N ASP A 5 -3.993 -3.455 -9.372 1.00 0.00 N ATOM 446 CA ASP A 5 -4.189 -4.403 -8.286 1.00 0.00 C ATOM 447 C ASP A 5 -3.446 -3.933 -7.040 1.00 0.00 C ATOM 448 O ASP A 5 -3.866 -4.191 -5.912 1.00 0.00 O ATOM 449 CB ASP A 5 -3.766 -5.821 -8.672 1.00 0.00 C ATOM 450 CG ASP A 5 -2.283 -5.968 -8.979 1.00 0.00 C ATOM 451 OD1 ASP A 5 -1.630 -4.958 -9.299 1.00 0.00 O ATOM 452 OD2 ASP A 5 -1.782 -7.116 -8.936 1.00 0.00 O ATOM 0 HA ASP A 5 -5.257 -4.442 -8.070 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.026 -6.500 -7.860 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -4.339 -6.134 -9.545 1.00 0.00 H new ATOM 457 N LEU A 6 -2.343 -3.234 -7.262 1.00 0.00 N ATOM 458 CA LEU A 6 -1.521 -2.706 -6.186 1.00 0.00 C ATOM 459 C LEU A 6 -2.252 -1.615 -5.398 1.00 0.00 C ATOM 460 O LEU A 6 -2.421 -1.723 -4.191 1.00 0.00 O ATOM 461 CB LEU A 6 -0.213 -2.154 -6.767 1.00 0.00 C ATOM 462 CG LEU A 6 0.660 -1.350 -5.799 1.00 0.00 C ATOM 463 CD1 LEU A 6 1.052 -2.192 -4.598 1.00 0.00 C ATOM 464 CD2 LEU A 6 1.901 -0.833 -6.512 1.00 0.00 C ATOM 0 H LEU A 6 -1.993 -3.017 -8.195 1.00 0.00 H new ATOM 0 HA LEU A 6 -1.303 -3.519 -5.493 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.374 -2.990 -7.148 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -0.455 -1.520 -7.620 1.00 0.00 H new ATOM 0 HG LEU A 6 0.080 -0.498 -5.443 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.672 -1.599 -3.925 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.154 -2.517 -4.073 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.612 -3.065 -4.933 1.00 0.00 H new ATOM 0 HD21 LEU A 6 2.512 -0.263 -5.812 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.478 -1.675 -6.895 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.603 -0.190 -7.340 1.00 0.00 H new ATOM 476 N GLN A 7 -2.663 -0.559 -6.077 1.00 0.00 N ATOM 477 CA GLN A 7 -3.345 0.549 -5.412 1.00 0.00 C ATOM 478 C GLN A 7 -4.857 0.342 -5.372 1.00 0.00 C ATOM 479 O GLN A 7 -5.472 0.311 -4.305 1.00 0.00 O ATOM 480 CB GLN A 7 -3.022 1.855 -6.142 1.00 0.00 C ATOM 481 CG GLN A 7 -3.648 3.090 -5.515 1.00 0.00 C ATOM 482 CD GLN A 7 -3.438 4.346 -6.342 1.00 0.00 C ATOM 483 OE1 GLN A 7 -2.902 4.193 -7.547 1.00 0.00 O flip ATOM 484 NE2 GLN A 7 -3.769 5.447 -5.911 1.00 0.00 N flip ATOM 0 H GLN A 7 -2.540 -0.441 -7.083 1.00 0.00 H new ATOM 0 HA GLN A 7 -2.990 0.595 -4.383 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -1.940 1.984 -6.170 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -3.361 1.774 -7.175 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -4.717 2.922 -5.384 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -3.225 3.241 -4.522 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -4.178 5.528 -4.980 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -3.635 6.280 -6.484 1.00 0.00 H new ATOM 493 N THR A 8 -5.437 0.228 -6.551 1.00 0.00 N ATOM 494 CA THR A 8 -6.872 0.060 -6.729 1.00 0.00 C ATOM 495 C THR A 8 -7.439 -1.173 -6.016 1.00 0.00 C ATOM 496 O THR A 8 -8.401 -1.070 -5.257 1.00 0.00 O ATOM 497 CB THR A 8 -7.167 -0.042 -8.237 1.00 0.00 C ATOM 498 OG1 THR A 8 -6.666 1.123 -8.908 1.00 0.00 O ATOM 499 CG2 THR A 8 -8.645 -0.208 -8.527 1.00 0.00 C ATOM 0 H THR A 8 -4.918 0.250 -7.429 1.00 0.00 H new ATOM 0 HA THR A 8 -7.359 0.926 -6.280 1.00 0.00 H new ATOM 0 HB THR A 8 -6.663 -0.934 -8.609 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.854 1.054 -9.867 1.00 0.00 H new ATOM 0 HG21 THR A 8 -8.799 -0.275 -9.604 1.00 0.00 H new ATOM 0 HG22 THR A 8 -9.009 -1.118 -8.051 1.00 0.00 H new ATOM 0 HG23 THR A 8 -9.191 0.650 -8.135 1.00 0.00 H new ATOM 507 N LEU A 9 -6.876 -2.342 -6.293 1.00 0.00 N ATOM 508 CA LEU A 9 -7.382 -3.578 -5.712 1.00 0.00 C ATOM 509 C LEU A 9 -6.675 -3.988 -4.423 1.00 0.00 C ATOM 510 O LEU A 9 -6.722 -5.159 -4.048 1.00 0.00 O ATOM 511 CB LEU A 9 -7.286 -4.714 -6.733 1.00 0.00 C ATOM 512 CG LEU A 9 -8.104 -4.513 -8.010 1.00 0.00 C ATOM 513 CD1 LEU A 9 -7.877 -5.668 -8.973 1.00 0.00 C ATOM 514 CD2 LEU A 9 -9.584 -4.377 -7.682 1.00 0.00 C ATOM 0 H LEU A 9 -6.074 -2.460 -6.912 1.00 0.00 H new ATOM 0 HA LEU A 9 -8.422 -3.385 -5.448 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -6.240 -4.846 -7.008 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.609 -5.639 -6.255 1.00 0.00 H new ATOM 0 HG LEU A 9 -7.773 -3.592 -8.489 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -8.466 -5.510 -9.876 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.820 -5.722 -9.234 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -8.182 -6.601 -8.500 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -10.149 -4.235 -8.603 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -9.930 -5.280 -7.180 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -9.734 -3.518 -7.028 1.00 0.00 H new ATOM 526 N CYS A 10 -6.050 -3.056 -3.715 1.00 0.00 N ATOM 527 CA CYS A 10 -5.398 -3.428 -2.463 1.00 0.00 C ATOM 528 C CYS A 10 -6.458 -3.784 -1.425 1.00 0.00 C ATOM 529 O CYS A 10 -6.247 -4.634 -0.560 1.00 0.00 O ATOM 530 CB CYS A 10 -4.471 -2.334 -1.922 1.00 0.00 C ATOM 531 SG CYS A 10 -3.578 -2.859 -0.419 1.00 0.00 S ATOM 0 H CYS A 10 -5.980 -2.071 -3.972 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.767 -4.293 -2.670 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.750 -2.059 -2.692 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.057 -1.442 -1.700 1.00 0.00 H new ATOM 536 N CYS A 11 -7.616 -3.142 -1.539 1.00 0.00 N ATOM 537 CA CYS A 11 -8.732 -3.389 -0.631 1.00 0.00 C ATOM 538 C CYS A 11 -9.541 -4.609 -1.093 1.00 0.00 C ATOM 539 O CYS A 11 -10.750 -4.687 -0.887 1.00 0.00 O ATOM 540 CB CYS A 11 -9.625 -2.140 -0.565 1.00 0.00 C ATOM 541 SG CYS A 11 -10.891 -2.162 0.750 1.00 0.00 S ATOM 0 H CYS A 11 -7.807 -2.442 -2.256 1.00 0.00 H new ATOM 0 HA CYS A 11 -8.343 -3.601 0.365 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -8.990 -1.266 -0.422 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -10.124 -2.018 -1.526 1.00 0.00 H new ATOM 546 N THR A 12 -8.864 -5.565 -1.720 1.00 0.00 N ATOM 547 CA THR A 12 -9.511 -6.779 -2.208 1.00 0.00 C ATOM 548 C THR A 12 -8.477 -7.884 -2.417 1.00 0.00 C ATOM 549 O THR A 12 -8.572 -8.962 -1.825 1.00 0.00 O ATOM 550 CB THR A 12 -10.247 -6.534 -3.549 1.00 0.00 C ATOM 551 OG1 THR A 12 -11.101 -5.388 -3.451 1.00 0.00 O ATOM 552 CG2 THR A 12 -11.075 -7.748 -3.943 1.00 0.00 C ATOM 0 H THR A 12 -7.862 -5.522 -1.903 1.00 0.00 H new ATOM 0 HA THR A 12 -10.239 -7.080 -1.454 1.00 0.00 H new ATOM 0 HB THR A 12 -9.492 -6.357 -4.315 1.00 0.00 H new ATOM 0 HG1 THR A 12 -11.357 -5.250 -2.515 1.00 0.00 H new ATOM 0 HG21 THR A 12 -11.582 -7.552 -4.888 1.00 0.00 H new ATOM 0 HG22 THR A 12 -10.422 -8.613 -4.055 1.00 0.00 H new ATOM 0 HG23 THR A 12 -11.815 -7.950 -3.169 1.00 0.00 H new ATOM 560 N ASP A 13 -7.488 -7.596 -3.255 1.00 0.00 N ATOM 561 CA ASP A 13 -6.420 -8.545 -3.560 1.00 0.00 C ATOM 562 C ASP A 13 -5.282 -8.374 -2.557 1.00 0.00 C ATOM 563 O ASP A 13 -4.661 -9.343 -2.126 1.00 0.00 O ATOM 564 CB ASP A 13 -5.923 -8.314 -4.993 1.00 0.00 C ATOM 565 CG ASP A 13 -5.065 -9.447 -5.531 1.00 0.00 C ATOM 566 OD1 ASP A 13 -4.796 -10.414 -4.788 1.00 0.00 O ATOM 567 OD2 ASP A 13 -4.649 -9.366 -6.706 1.00 0.00 O ATOM 0 H ASP A 13 -7.402 -6.703 -3.741 1.00 0.00 H new ATOM 0 HA ASP A 13 -6.798 -9.564 -3.484 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -6.783 -8.178 -5.649 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -5.348 -7.388 -5.024 1.00 0.00 H new ATOM 572 N GLY A 14 -5.027 -7.133 -2.170 1.00 0.00 N ATOM 573 CA GLY A 14 -3.983 -6.857 -1.205 1.00 0.00 C ATOM 574 C GLY A 14 -2.687 -6.417 -1.848 1.00 0.00 C ATOM 575 O GLY A 14 -2.174 -7.080 -2.753 1.00 0.00 O ATOM 0 H GLY A 14 -5.526 -6.310 -2.508 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.325 -6.081 -0.520 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -3.801 -7.751 -0.608 1.00 0.00 H new ATOM 579 N CYS A 15 -2.155 -5.304 -1.377 1.00 0.00 N ATOM 580 CA CYS A 15 -0.913 -4.765 -1.899 1.00 0.00 C ATOM 581 C CYS A 15 0.260 -5.105 -0.981 1.00 0.00 C ATOM 582 O CYS A 15 0.106 -5.193 0.238 1.00 0.00 O ATOM 583 CB CYS A 15 -1.035 -3.253 -2.114 1.00 0.00 C ATOM 584 SG CYS A 15 -1.645 -2.285 -0.690 1.00 0.00 S ATOM 0 H CYS A 15 -2.569 -4.751 -0.626 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.715 -5.228 -2.866 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.056 -2.867 -2.397 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.702 -3.079 -2.958 1.00 0.00 H new ATOM 589 N SER A 16 1.422 -5.325 -1.580 1.00 0.00 N ATOM 590 CA SER A 16 2.617 -5.677 -0.830 1.00 0.00 C ATOM 591 C SER A 16 3.293 -4.436 -0.265 1.00 0.00 C ATOM 592 O SER A 16 3.269 -3.370 -0.878 1.00 0.00 O ATOM 593 CB SER A 16 3.591 -6.444 -1.722 1.00 0.00 C ATOM 594 OG SER A 16 4.806 -6.719 -1.053 1.00 0.00 O ATOM 0 H SER A 16 1.562 -5.265 -2.589 1.00 0.00 H new ATOM 0 HA SER A 16 2.319 -6.313 0.004 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.132 -7.379 -2.042 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.794 -5.864 -2.622 1.00 0.00 H new ATOM 0 HG SER A 16 5.543 -6.265 -1.513 1.00 0.00 H new ATOM 600 N MET A 17 3.902 -4.597 0.903 1.00 0.00 N ATOM 601 CA MET A 17 4.603 -3.507 1.573 1.00 0.00 C ATOM 602 C MET A 17 5.759 -2.999 0.712 1.00 0.00 C ATOM 603 O MET A 17 5.991 -1.798 0.618 1.00 0.00 O ATOM 604 CB MET A 17 5.119 -3.972 2.939 1.00 0.00 C ATOM 605 CG MET A 17 5.955 -2.933 3.672 1.00 0.00 C ATOM 606 SD MET A 17 6.553 -3.522 5.268 1.00 0.00 S ATOM 607 CE MET A 17 7.565 -4.914 4.764 1.00 0.00 C ATOM 0 H MET A 17 3.925 -5.481 1.411 1.00 0.00 H new ATOM 0 HA MET A 17 3.902 -2.686 1.723 1.00 0.00 H new ATOM 0 HB2 MET A 17 4.268 -4.245 3.563 1.00 0.00 H new ATOM 0 HB3 MET A 17 5.716 -4.873 2.802 1.00 0.00 H new ATOM 0 HG2 MET A 17 6.806 -2.653 3.051 1.00 0.00 H new ATOM 0 HG3 MET A 17 5.359 -2.033 3.822 1.00 0.00 H new ATOM 0 HE1 MET A 17 8.269 -5.159 5.559 1.00 0.00 H new ATOM 0 HE2 MET A 17 6.927 -5.775 4.566 1.00 0.00 H new ATOM 0 HE3 MET A 17 8.115 -4.655 3.859 1.00 0.00 H new ATOM 617 N THR A 18 6.464 -3.921 0.072 1.00 0.00 N ATOM 618 CA THR A 18 7.585 -3.569 -0.792 1.00 0.00 C ATOM 619 C THR A 18 7.127 -2.692 -1.952 1.00 0.00 C ATOM 620 O THR A 18 7.787 -1.720 -2.323 1.00 0.00 O ATOM 621 CB THR A 18 8.253 -4.840 -1.354 1.00 0.00 C ATOM 622 OG1 THR A 18 7.247 -5.761 -1.807 1.00 0.00 O ATOM 623 CG2 THR A 18 9.122 -5.507 -0.298 1.00 0.00 C ATOM 0 H THR A 18 6.280 -4.922 0.134 1.00 0.00 H new ATOM 0 HA THR A 18 8.304 -3.014 -0.189 1.00 0.00 H new ATOM 0 HB THR A 18 8.887 -4.552 -2.193 1.00 0.00 H new ATOM 0 HG1 THR A 18 6.832 -5.416 -2.625 1.00 0.00 H new ATOM 0 HG21 THR A 18 9.583 -6.401 -0.718 1.00 0.00 H new ATOM 0 HG22 THR A 18 9.900 -4.815 0.023 1.00 0.00 H new ATOM 0 HG23 THR A 18 8.507 -5.784 0.558 1.00 0.00 H new ATOM 631 N ASP A 19 5.993 -3.068 -2.515 1.00 0.00 N ATOM 632 CA ASP A 19 5.392 -2.380 -3.647 1.00 0.00 C ATOM 633 C ASP A 19 4.914 -0.981 -3.264 1.00 0.00 C ATOM 634 O ASP A 19 4.936 -0.061 -4.084 1.00 0.00 O ATOM 635 CB ASP A 19 4.223 -3.216 -4.170 1.00 0.00 C ATOM 636 CG ASP A 19 4.662 -4.586 -4.657 1.00 0.00 C ATOM 637 OD1 ASP A 19 5.319 -5.318 -3.877 1.00 0.00 O ATOM 638 OD2 ASP A 19 4.334 -4.940 -5.803 1.00 0.00 O ATOM 0 H ASP A 19 5.454 -3.873 -2.195 1.00 0.00 H new ATOM 0 HA ASP A 19 6.145 -2.263 -4.426 1.00 0.00 H new ATOM 0 HB2 ASP A 19 3.483 -3.335 -3.379 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.735 -2.683 -4.986 1.00 0.00 H new ATOM 643 N LEU A 20 4.478 -0.830 -2.017 1.00 0.00 N ATOM 644 CA LEU A 20 3.982 0.449 -1.510 1.00 0.00 C ATOM 645 C LEU A 20 5.023 1.557 -1.657 1.00 0.00 C ATOM 646 O LEU A 20 4.675 2.719 -1.865 1.00 0.00 O ATOM 647 CB LEU A 20 3.574 0.320 -0.040 1.00 0.00 C ATOM 648 CG LEU A 20 2.466 -0.695 0.244 1.00 0.00 C ATOM 649 CD1 LEU A 20 2.108 -0.697 1.721 1.00 0.00 C ATOM 650 CD2 LEU A 20 1.238 -0.400 -0.605 1.00 0.00 C ATOM 0 H LEU A 20 4.458 -1.585 -1.331 1.00 0.00 H new ATOM 0 HA LEU A 20 3.111 0.719 -2.107 1.00 0.00 H new ATOM 0 HB2 LEU A 20 4.454 0.045 0.541 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.249 1.297 0.317 1.00 0.00 H new ATOM 0 HG LEU A 20 2.834 -1.686 -0.020 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.318 -1.426 1.903 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.987 -0.961 2.308 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.761 0.294 2.013 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.461 -1.133 -0.388 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.868 0.599 -0.375 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.504 -0.454 -1.661 1.00 0.00 H new ATOM 662 N SER A 21 6.293 1.190 -1.544 1.00 0.00 N ATOM 663 CA SER A 21 7.395 2.140 -1.655 1.00 0.00 C ATOM 664 C SER A 21 7.296 2.965 -2.943 1.00 0.00 C ATOM 665 O SER A 21 7.551 4.170 -2.941 1.00 0.00 O ATOM 666 CB SER A 21 8.726 1.387 -1.633 1.00 0.00 C ATOM 667 OG SER A 21 8.684 0.315 -0.706 1.00 0.00 O ATOM 0 H SER A 21 6.589 0.229 -1.373 1.00 0.00 H new ATOM 0 HA SER A 21 7.338 2.824 -0.808 1.00 0.00 H new ATOM 0 HB2 SER A 21 8.948 1.004 -2.629 1.00 0.00 H new ATOM 0 HB3 SER A 21 9.532 2.072 -1.368 1.00 0.00 H new ATOM 0 HG SER A 21 8.402 -0.504 -1.165 1.00 0.00 H new ATOM 673 N ALA A 22 6.923 2.304 -4.034 1.00 0.00 N ATOM 674 CA ALA A 22 6.790 2.962 -5.329 1.00 0.00 C ATOM 675 C ALA A 22 5.626 3.950 -5.342 1.00 0.00 C ATOM 676 O ALA A 22 5.706 5.005 -5.971 1.00 0.00 O ATOM 677 CB ALA A 22 6.615 1.926 -6.429 1.00 0.00 C ATOM 0 H ALA A 22 6.706 1.307 -4.047 1.00 0.00 H new ATOM 0 HA ALA A 22 7.705 3.526 -5.511 1.00 0.00 H new ATOM 0 HB1 ALA A 22 6.517 2.430 -7.391 1.00 0.00 H new ATOM 0 HB2 ALA A 22 7.484 1.268 -6.451 1.00 0.00 H new ATOM 0 HB3 ALA A 22 5.719 1.337 -6.235 1.00 0.00 H new ATOM 683 N LEU A 23 4.547 3.598 -4.652 1.00 0.00 N ATOM 684 CA LEU A 23 3.360 4.448 -4.590 1.00 0.00 C ATOM 685 C LEU A 23 3.661 5.780 -3.909 1.00 0.00 C ATOM 686 O LEU A 23 3.122 6.816 -4.295 1.00 0.00 O ATOM 687 CB LEU A 23 2.222 3.727 -3.864 1.00 0.00 C ATOM 688 CG LEU A 23 1.661 2.502 -4.591 1.00 0.00 C ATOM 689 CD1 LEU A 23 0.560 1.850 -3.771 1.00 0.00 C ATOM 690 CD2 LEU A 23 1.138 2.890 -5.968 1.00 0.00 C ATOM 0 H LEU A 23 4.468 2.728 -4.126 1.00 0.00 H new ATOM 0 HA LEU A 23 3.050 4.658 -5.614 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.578 3.416 -2.882 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.410 4.436 -3.699 1.00 0.00 H new ATOM 0 HG LEU A 23 2.469 1.781 -4.718 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.174 0.981 -4.305 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.962 1.535 -2.808 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.247 2.565 -3.611 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.743 2.006 -6.470 1.00 0.00 H new ATOM 0 HD22 LEU A 23 0.346 3.631 -5.861 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.950 3.311 -6.560 1.00 0.00 H new ATOM 702 N CYS A 24 4.526 5.754 -2.902 1.00 0.00 N ATOM 703 CA CYS A 24 4.890 6.972 -2.188 1.00 0.00 C ATOM 704 C CYS A 24 5.767 7.864 -3.067 1.00 0.00 C ATOM 705 O CYS A 24 5.748 9.092 -2.948 1.00 0.00 O ATOM 706 CB CYS A 24 5.619 6.643 -0.884 1.00 0.00 C ATOM 707 SG CYS A 24 5.830 8.080 0.223 1.00 0.00 S ATOM 0 H CYS A 24 4.986 4.909 -2.563 1.00 0.00 H new ATOM 0 HA CYS A 24 3.972 7.507 -1.945 1.00 0.00 H new ATOM 0 HB2 CYS A 24 5.066 5.867 -0.355 1.00 0.00 H new ATOM 0 HB3 CYS A 24 6.600 6.231 -1.121 1.00 0.00 H new