USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=9 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= 0.193 USER MOD Set 1.2: A 18 THR OG1 : rot 180:sc= 0.262 USER MOD Set 1.3: B 5 TYR OH : rot -53:sc= 0 USER MOD Single : A 7 GLN :FLIP amide:sc= 0 F(o=-1.2!,f=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 76:sc= 0.728 USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : B 21 THR OG1 : rot 73:sc= -0.137 USER MOD Single : B 25 SER OG : rot 69:sc= 1.31 USER MOD ----------------------------------------------------------------- ATOM 61 N TYR B 5 2.112 -12.660 -1.725 1.00 0.00 N ATOM 62 CA TYR B 5 1.604 -12.328 -0.401 1.00 0.00 C ATOM 63 C TYR B 5 1.286 -10.838 -0.335 1.00 0.00 C ATOM 64 O TYR B 5 1.965 -10.025 -0.962 1.00 0.00 O ATOM 65 CB TYR B 5 2.622 -12.717 0.684 1.00 0.00 C ATOM 66 CG TYR B 5 3.903 -11.903 0.670 1.00 0.00 C ATOM 67 CD1 TYR B 5 3.984 -10.682 1.332 1.00 0.00 C ATOM 68 CD2 TYR B 5 5.034 -12.362 0.005 1.00 0.00 C ATOM 69 CE1 TYR B 5 5.148 -9.941 1.328 1.00 0.00 C ATOM 70 CE2 TYR B 5 6.204 -11.625 -0.003 1.00 0.00 C ATOM 71 CZ TYR B 5 6.256 -10.415 0.659 1.00 0.00 C ATOM 72 OH TYR B 5 7.415 -9.678 0.649 1.00 0.00 O ATOM 0 HA TYR B 5 0.690 -12.893 -0.218 1.00 0.00 H new ATOM 0 HB2 TYR B 5 2.150 -12.611 1.661 1.00 0.00 H new ATOM 0 HB3 TYR B 5 2.875 -13.770 0.565 1.00 0.00 H new ATOM 0 HD1 TYR B 5 3.119 -10.307 1.859 1.00 0.00 H new ATOM 0 HD2 TYR B 5 4.998 -13.309 -0.513 1.00 0.00 H new ATOM 0 HE1 TYR B 5 5.191 -8.995 1.846 1.00 0.00 H new ATOM 0 HE2 TYR B 5 7.074 -11.995 -0.525 1.00 0.00 H new ATOM 0 HH TYR B 5 7.221 -8.767 0.345 1.00 0.00 H new ATOM 82 N GLY B 6 0.252 -10.480 0.406 1.00 0.00 N ATOM 83 CA GLY B 6 -0.110 -9.088 0.503 1.00 0.00 C ATOM 84 C GLY B 6 -1.173 -8.828 1.542 1.00 0.00 C ATOM 85 O GLY B 6 -2.064 -9.648 1.750 1.00 0.00 O ATOM 0 H GLY B 6 -0.337 -11.122 0.936 1.00 0.00 H new ATOM 0 HA2 GLY B 6 0.778 -8.503 0.744 1.00 0.00 H new ATOM 0 HA3 GLY B 6 -0.466 -8.742 -0.468 1.00 0.00 H new ATOM 89 N VAL B 7 -1.077 -7.679 2.188 1.00 0.00 N ATOM 90 CA VAL B 7 -2.034 -7.285 3.205 1.00 0.00 C ATOM 91 C VAL B 7 -3.069 -6.342 2.602 1.00 0.00 C ATOM 92 O VAL B 7 -2.744 -5.540 1.720 1.00 0.00 O ATOM 93 CB VAL B 7 -1.330 -6.618 4.412 1.00 0.00 C ATOM 94 CG1 VAL B 7 -0.508 -5.414 3.973 1.00 0.00 C ATOM 95 CG2 VAL B 7 -2.333 -6.221 5.487 1.00 0.00 C ATOM 0 H VAL B 7 -0.337 -6.997 2.023 1.00 0.00 H new ATOM 0 HA VAL B 7 -2.536 -8.181 3.570 1.00 0.00 H new ATOM 0 HB VAL B 7 -0.650 -7.354 4.841 1.00 0.00 H new ATOM 0 HG11 VAL B 7 -0.026 -4.966 4.842 1.00 0.00 H new ATOM 0 HG12 VAL B 7 0.252 -5.733 3.260 1.00 0.00 H new ATOM 0 HG13 VAL B 7 -1.161 -4.679 3.502 1.00 0.00 H new ATOM 0 HG21 VAL B 7 -1.808 -5.756 6.321 1.00 0.00 H new ATOM 0 HG22 VAL B 7 -3.052 -5.515 5.071 1.00 0.00 H new ATOM 0 HG23 VAL B 7 -2.859 -7.108 5.839 1.00 0.00 H new ATOM 105 N ARG B 8 -4.307 -6.450 3.070 1.00 0.00 N ATOM 106 CA ARG B 8 -5.383 -5.601 2.581 1.00 0.00 C ATOM 107 C ARG B 8 -5.283 -4.214 3.188 1.00 0.00 C ATOM 108 O ARG B 8 -5.246 -4.059 4.407 1.00 0.00 O ATOM 109 CB ARG B 8 -6.754 -6.209 2.887 1.00 0.00 C ATOM 110 CG ARG B 8 -7.176 -7.261 1.880 1.00 0.00 C ATOM 111 CD ARG B 8 -8.570 -7.801 2.158 1.00 0.00 C ATOM 112 NE ARG B 8 -9.030 -8.686 1.085 1.00 0.00 N ATOM 113 CZ ARG B 8 -8.504 -9.885 0.812 1.00 0.00 C ATOM 114 NH1 ARG B 8 -7.544 -10.396 1.573 1.00 0.00 N ATOM 115 NH2 ARG B 8 -8.941 -10.573 -0.233 1.00 0.00 N ATOM 0 H ARG B 8 -4.589 -7.118 3.788 1.00 0.00 H new ATOM 0 HA ARG B 8 -5.278 -5.524 1.499 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -6.734 -6.654 3.882 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -7.500 -5.415 2.908 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -7.148 -6.833 0.878 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -6.461 -8.083 1.896 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -8.568 -8.344 3.103 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -9.267 -6.970 2.269 1.00 0.00 H new ATOM 0 HE ARG B 8 -9.806 -8.365 0.506 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -7.198 -9.873 2.378 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -7.152 -11.312 1.353 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -9.676 -10.188 -0.826 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -8.542 -11.488 -0.444 1.00 0.00 H new ATOM 129 N LEU B 9 -5.229 -3.215 2.327 1.00 0.00 N ATOM 130 CA LEU B 9 -5.123 -1.833 2.760 1.00 0.00 C ATOM 131 C LEU B 9 -6.149 -0.994 2.013 1.00 0.00 C ATOM 132 O LEU B 9 -6.233 -1.061 0.790 1.00 0.00 O ATOM 133 CB LEU B 9 -3.713 -1.312 2.482 1.00 0.00 C ATOM 134 CG LEU B 9 -2.579 -2.195 3.007 1.00 0.00 C ATOM 135 CD1 LEU B 9 -1.249 -1.751 2.425 1.00 0.00 C ATOM 136 CD2 LEU B 9 -2.532 -2.163 4.527 1.00 0.00 C ATOM 0 H LEU B 9 -5.257 -3.336 1.315 1.00 0.00 H new ATOM 0 HA LEU B 9 -5.316 -1.767 3.831 1.00 0.00 H new ATOM 0 HB2 LEU B 9 -3.592 -1.194 1.405 1.00 0.00 H new ATOM 0 HB3 LEU B 9 -3.615 -0.321 2.924 1.00 0.00 H new ATOM 0 HG LEU B 9 -2.770 -3.221 2.693 1.00 0.00 H new ATOM 0 HD11 LEU B 9 -0.453 -2.389 2.808 1.00 0.00 H new ATOM 0 HD12 LEU B 9 -1.284 -1.827 1.338 1.00 0.00 H new ATOM 0 HD13 LEU B 9 -1.054 -0.717 2.710 1.00 0.00 H new ATOM 0 HD21 LEU B 9 -1.719 -2.797 4.879 1.00 0.00 H new ATOM 0 HD22 LEU B 9 -2.366 -1.140 4.864 1.00 0.00 H new ATOM 0 HD23 LEU B 9 -3.477 -2.529 4.928 1.00 0.00 H new ATOM 148 N CYS B 10 -6.942 -0.222 2.744 1.00 0.00 N ATOM 149 CA CYS B 10 -7.972 0.592 2.117 1.00 0.00 C ATOM 150 C CYS B 10 -8.095 1.964 2.781 1.00 0.00 C ATOM 151 O CYS B 10 -7.865 2.115 3.986 1.00 0.00 O ATOM 152 CB CYS B 10 -9.326 -0.129 2.180 1.00 0.00 C ATOM 153 SG CYS B 10 -9.299 -1.857 1.594 1.00 0.00 S ATOM 0 H CYS B 10 -6.893 -0.143 3.760 1.00 0.00 H new ATOM 0 HA CYS B 10 -7.680 0.743 1.078 1.00 0.00 H new ATOM 0 HB2 CYS B 10 -9.682 -0.115 3.210 1.00 0.00 H new ATOM 0 HB3 CYS B 10 -10.048 0.431 1.585 1.00 0.00 H new ATOM 158 N GLY B 11 -8.470 2.955 1.977 1.00 0.00 N ATOM 159 CA GLY B 11 -8.653 4.309 2.467 1.00 0.00 C ATOM 160 C GLY B 11 -7.426 4.893 3.133 1.00 0.00 C ATOM 161 O GLY B 11 -6.313 4.802 2.611 1.00 0.00 O ATOM 0 H GLY B 11 -8.653 2.840 0.980 1.00 0.00 H new ATOM 0 HA2 GLY B 11 -8.942 4.950 1.634 1.00 0.00 H new ATOM 0 HA3 GLY B 11 -9.479 4.319 3.178 1.00 0.00 H new ATOM 165 N ARG B 12 -7.641 5.504 4.292 1.00 0.00 N ATOM 166 CA ARG B 12 -6.569 6.130 5.056 1.00 0.00 C ATOM 167 C ARG B 12 -5.553 5.107 5.547 1.00 0.00 C ATOM 168 O ARG B 12 -4.377 5.433 5.720 1.00 0.00 O ATOM 169 CB ARG B 12 -7.143 6.908 6.243 1.00 0.00 C ATOM 170 CG ARG B 12 -7.988 8.106 5.838 1.00 0.00 C ATOM 171 CD ARG B 12 -7.165 9.140 5.083 1.00 0.00 C ATOM 172 NE ARG B 12 -7.970 10.280 4.632 1.00 0.00 N ATOM 173 CZ ARG B 12 -8.503 11.202 5.443 1.00 0.00 C ATOM 174 NH1 ARG B 12 -8.281 11.157 6.754 1.00 0.00 N ATOM 175 NH2 ARG B 12 -9.248 12.179 4.936 1.00 0.00 N ATOM 0 H ARG B 12 -8.560 5.579 4.727 1.00 0.00 H new ATOM 0 HA ARG B 12 -6.053 6.820 4.388 1.00 0.00 H new ATOM 0 HB2 ARG B 12 -7.750 6.234 6.848 1.00 0.00 H new ATOM 0 HB3 ARG B 12 -6.322 7.250 6.873 1.00 0.00 H new ATOM 0 HG2 ARG B 12 -8.817 7.773 5.214 1.00 0.00 H new ATOM 0 HG3 ARG B 12 -8.422 8.564 6.727 1.00 0.00 H new ATOM 0 HD2 ARG B 12 -6.361 9.499 5.726 1.00 0.00 H new ATOM 0 HD3 ARG B 12 -6.696 8.667 4.220 1.00 0.00 H new ATOM 0 HE ARG B 12 -8.135 10.377 3.630 1.00 0.00 H new ATOM 0 HH11 ARG B 12 -7.701 10.416 7.148 1.00 0.00 H new ATOM 0 HH12 ARG B 12 -8.691 11.863 7.365 1.00 0.00 H new ATOM 0 HH21 ARG B 12 -9.413 12.225 3.930 1.00 0.00 H new ATOM 0 HH22 ARG B 12 -9.655 12.882 5.552 1.00 0.00 H new ATOM 189 N GLU B 13 -6.006 3.879 5.774 1.00 0.00 N ATOM 190 CA GLU B 13 -5.120 2.826 6.250 1.00 0.00 C ATOM 191 C GLU B 13 -4.078 2.520 5.188 1.00 0.00 C ATOM 192 O GLU B 13 -2.894 2.347 5.482 1.00 0.00 O ATOM 193 CB GLU B 13 -5.908 1.560 6.585 1.00 0.00 C ATOM 194 CG GLU B 13 -7.127 1.791 7.475 1.00 0.00 C ATOM 195 CD GLU B 13 -6.857 2.756 8.613 1.00 0.00 C ATOM 196 OE1 GLU B 13 -6.334 2.321 9.657 1.00 0.00 O ATOM 197 OE2 GLU B 13 -7.127 3.967 8.447 1.00 0.00 O ATOM 0 H GLU B 13 -6.975 3.591 5.637 1.00 0.00 H new ATOM 0 HA GLU B 13 -4.627 3.171 7.159 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -6.235 1.094 5.656 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -5.242 0.852 7.079 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -7.946 2.175 6.867 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -7.456 0.836 7.886 1.00 0.00 H new ATOM 204 N PHE B 14 -4.537 2.480 3.943 1.00 0.00 N ATOM 205 CA PHE B 14 -3.670 2.223 2.806 1.00 0.00 C ATOM 206 C PHE B 14 -2.609 3.311 2.703 1.00 0.00 C ATOM 207 O PHE B 14 -1.419 3.022 2.587 1.00 0.00 O ATOM 208 CB PHE B 14 -4.502 2.172 1.522 1.00 0.00 C ATOM 209 CG PHE B 14 -3.687 2.043 0.269 1.00 0.00 C ATOM 210 CD1 PHE B 14 -2.732 1.047 0.142 1.00 0.00 C ATOM 211 CD2 PHE B 14 -3.875 2.924 -0.781 1.00 0.00 C ATOM 212 CE1 PHE B 14 -1.981 0.934 -1.009 1.00 0.00 C ATOM 213 CE2 PHE B 14 -3.129 2.815 -1.934 1.00 0.00 C ATOM 214 CZ PHE B 14 -2.180 1.819 -2.048 1.00 0.00 C ATOM 0 H PHE B 14 -5.516 2.624 3.697 1.00 0.00 H new ATOM 0 HA PHE B 14 -3.173 1.263 2.944 1.00 0.00 H new ATOM 0 HB2 PHE B 14 -5.192 1.330 1.582 1.00 0.00 H new ATOM 0 HB3 PHE B 14 -5.107 3.076 1.458 1.00 0.00 H new ATOM 0 HD1 PHE B 14 -2.574 0.352 0.953 1.00 0.00 H new ATOM 0 HD2 PHE B 14 -4.615 3.706 -0.696 1.00 0.00 H new ATOM 0 HE1 PHE B 14 -1.239 0.154 -1.097 1.00 0.00 H new ATOM 0 HE2 PHE B 14 -3.286 3.508 -2.747 1.00 0.00 H new ATOM 0 HZ PHE B 14 -1.593 1.733 -2.951 1.00 0.00 H new ATOM 224 N ILE B 15 -3.058 4.559 2.762 1.00 0.00 N ATOM 225 CA ILE B 15 -2.166 5.710 2.684 1.00 0.00 C ATOM 226 C ILE B 15 -1.104 5.646 3.777 1.00 0.00 C ATOM 227 O ILE B 15 0.078 5.896 3.532 1.00 0.00 O ATOM 228 CB ILE B 15 -2.949 7.035 2.835 1.00 0.00 C ATOM 229 CG1 ILE B 15 -4.086 7.109 1.808 1.00 0.00 C ATOM 230 CG2 ILE B 15 -2.017 8.232 2.688 1.00 0.00 C ATOM 231 CD1 ILE B 15 -3.621 7.018 0.368 1.00 0.00 C ATOM 0 H ILE B 15 -4.044 4.801 2.865 1.00 0.00 H new ATOM 0 HA ILE B 15 -1.690 5.681 1.704 1.00 0.00 H new ATOM 0 HB ILE B 15 -3.385 7.062 3.834 1.00 0.00 H new ATOM 0 HG12 ILE B 15 -4.792 6.301 2.003 1.00 0.00 H new ATOM 0 HG13 ILE B 15 -4.627 8.045 1.946 1.00 0.00 H new ATOM 0 HG21 ILE B 15 -2.588 9.154 2.798 1.00 0.00 H new ATOM 0 HG22 ILE B 15 -1.246 8.189 3.457 1.00 0.00 H new ATOM 0 HG23 ILE B 15 -1.549 8.210 1.704 1.00 0.00 H new ATOM 0 HD11 ILE B 15 -4.483 7.078 -0.297 1.00 0.00 H new ATOM 0 HD12 ILE B 15 -2.939 7.841 0.153 1.00 0.00 H new ATOM 0 HD13 ILE B 15 -3.107 6.070 0.211 1.00 0.00 H new ATOM 243 N ARG B 16 -1.540 5.312 4.981 1.00 0.00 N ATOM 244 CA ARG B 16 -0.646 5.222 6.124 1.00 0.00 C ATOM 245 C ARG B 16 0.396 4.132 5.921 1.00 0.00 C ATOM 246 O ARG B 16 1.574 4.330 6.204 1.00 0.00 O ATOM 247 CB ARG B 16 -1.458 4.943 7.384 1.00 0.00 C ATOM 248 CG ARG B 16 -0.742 5.292 8.677 1.00 0.00 C ATOM 249 CD ARG B 16 -1.665 5.110 9.869 1.00 0.00 C ATOM 250 NE ARG B 16 -2.988 5.683 9.613 1.00 0.00 N ATOM 251 CZ ARG B 16 -4.119 4.974 9.615 1.00 0.00 C ATOM 252 NH1 ARG B 16 -4.103 3.685 9.928 1.00 0.00 N ATOM 253 NH2 ARG B 16 -5.269 5.558 9.313 1.00 0.00 N ATOM 0 H ARG B 16 -2.514 5.097 5.193 1.00 0.00 H new ATOM 0 HA ARG B 16 -0.121 6.172 6.230 1.00 0.00 H new ATOM 0 HB2 ARG B 16 -2.390 5.507 7.334 1.00 0.00 H new ATOM 0 HB3 ARG B 16 -1.725 3.886 7.404 1.00 0.00 H new ATOM 0 HG2 ARG B 16 0.138 4.660 8.793 1.00 0.00 H new ATOM 0 HG3 ARG B 16 -0.391 6.323 8.637 1.00 0.00 H new ATOM 0 HD2 ARG B 16 -1.764 4.048 10.095 1.00 0.00 H new ATOM 0 HD3 ARG B 16 -1.226 5.583 10.747 1.00 0.00 H new ATOM 0 HE ARG B 16 -3.049 6.683 9.422 1.00 0.00 H new ATOM 0 HH11 ARG B 16 -3.223 3.230 10.169 1.00 0.00 H new ATOM 0 HH12 ARG B 16 -4.971 3.149 9.928 1.00 0.00 H new ATOM 0 HH21 ARG B 16 -5.291 6.550 9.079 1.00 0.00 H new ATOM 0 HH22 ARG B 16 -6.133 5.015 9.315 1.00 0.00 H new ATOM 267 N ALA B 17 -0.045 2.983 5.428 1.00 0.00 N ATOM 268 CA ALA B 17 0.849 1.859 5.186 1.00 0.00 C ATOM 269 C ALA B 17 1.894 2.198 4.125 1.00 0.00 C ATOM 270 O ALA B 17 3.041 1.757 4.212 1.00 0.00 O ATOM 271 CB ALA B 17 0.052 0.632 4.780 1.00 0.00 C ATOM 0 H ALA B 17 -1.020 2.804 5.187 1.00 0.00 H new ATOM 0 HA ALA B 17 1.379 1.643 6.114 1.00 0.00 H new ATOM 0 HB1 ALA B 17 0.732 -0.201 4.602 1.00 0.00 H new ATOM 0 HB2 ALA B 17 -0.643 0.369 5.578 1.00 0.00 H new ATOM 0 HB3 ALA B 17 -0.506 0.846 3.868 1.00 0.00 H new ATOM 277 N VAL B 18 1.499 2.996 3.136 1.00 0.00 N ATOM 278 CA VAL B 18 2.409 3.403 2.076 1.00 0.00 C ATOM 279 C VAL B 18 3.508 4.265 2.662 1.00 0.00 C ATOM 280 O VAL B 18 4.688 4.089 2.357 1.00 0.00 O ATOM 281 CB VAL B 18 1.680 4.185 0.957 1.00 0.00 C ATOM 282 CG1 VAL B 18 2.666 4.714 -0.073 1.00 0.00 C ATOM 283 CG2 VAL B 18 0.634 3.312 0.284 1.00 0.00 C ATOM 0 H VAL B 18 0.555 3.372 3.049 1.00 0.00 H new ATOM 0 HA VAL B 18 2.830 2.501 1.631 1.00 0.00 H new ATOM 0 HB VAL B 18 1.179 5.036 1.419 1.00 0.00 H new ATOM 0 HG11 VAL B 18 2.126 5.259 -0.847 1.00 0.00 H new ATOM 0 HG12 VAL B 18 3.376 5.383 0.413 1.00 0.00 H new ATOM 0 HG13 VAL B 18 3.203 3.880 -0.524 1.00 0.00 H new ATOM 0 HG21 VAL B 18 0.134 3.882 -0.499 1.00 0.00 H new ATOM 0 HG22 VAL B 18 1.117 2.439 -0.154 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -0.100 2.989 1.022 1.00 0.00 H new ATOM 293 N ILE B 19 3.109 5.183 3.525 1.00 0.00 N ATOM 294 CA ILE B 19 4.056 6.074 4.181 1.00 0.00 C ATOM 295 C ILE B 19 4.919 5.290 5.158 1.00 0.00 C ATOM 296 O ILE B 19 6.126 5.510 5.249 1.00 0.00 O ATOM 297 CB ILE B 19 3.346 7.236 4.899 1.00 0.00 C ATOM 298 CG1 ILE B 19 2.556 8.073 3.890 1.00 0.00 C ATOM 299 CG2 ILE B 19 4.351 8.103 5.639 1.00 0.00 C ATOM 300 CD1 ILE B 19 3.232 8.213 2.544 1.00 0.00 C ATOM 0 H ILE B 19 2.135 5.333 3.789 1.00 0.00 H new ATOM 0 HA ILE B 19 4.693 6.510 3.411 1.00 0.00 H new ATOM 0 HB ILE B 19 2.652 6.821 5.630 1.00 0.00 H new ATOM 0 HG12 ILE B 19 1.575 7.620 3.747 1.00 0.00 H new ATOM 0 HG13 ILE B 19 2.391 9.066 4.307 1.00 0.00 H new ATOM 0 HG21 ILE B 19 3.829 8.918 6.140 1.00 0.00 H new ATOM 0 HG22 ILE B 19 4.876 7.500 6.379 1.00 0.00 H new ATOM 0 HG23 ILE B 19 5.069 8.514 4.929 1.00 0.00 H new ATOM 0 HD11 ILE B 19 2.610 8.819 1.886 1.00 0.00 H new ATOM 0 HD12 ILE B 19 4.201 8.694 2.672 1.00 0.00 H new ATOM 0 HD13 ILE B 19 3.372 7.226 2.103 1.00 0.00 H new ATOM 312 N PHE B 20 4.294 4.350 5.852 1.00 0.00 N ATOM 313 CA PHE B 20 4.990 3.482 6.796 1.00 0.00 C ATOM 314 C PHE B 20 6.132 2.776 6.083 1.00 0.00 C ATOM 315 O PHE B 20 7.265 2.761 6.555 1.00 0.00 O ATOM 316 CB PHE B 20 4.024 2.444 7.370 1.00 0.00 C ATOM 317 CG PHE B 20 3.508 2.772 8.739 1.00 0.00 C ATOM 318 CD1 PHE B 20 3.118 4.061 9.066 1.00 0.00 C ATOM 319 CD2 PHE B 20 3.413 1.782 9.700 1.00 0.00 C ATOM 320 CE1 PHE B 20 2.641 4.355 10.328 1.00 0.00 C ATOM 321 CE2 PHE B 20 2.937 2.067 10.963 1.00 0.00 C ATOM 322 CZ PHE B 20 2.552 3.355 11.279 1.00 0.00 C ATOM 0 H PHE B 20 3.293 4.166 5.778 1.00 0.00 H new ATOM 0 HA PHE B 20 5.384 4.086 7.613 1.00 0.00 H new ATOM 0 HB2 PHE B 20 3.178 2.338 6.691 1.00 0.00 H new ATOM 0 HB3 PHE B 20 4.527 1.478 7.406 1.00 0.00 H new ATOM 0 HD1 PHE B 20 3.188 4.844 8.326 1.00 0.00 H new ATOM 0 HD2 PHE B 20 3.715 0.774 9.459 1.00 0.00 H new ATOM 0 HE1 PHE B 20 2.338 5.363 10.572 1.00 0.00 H new ATOM 0 HE2 PHE B 20 2.866 1.284 11.703 1.00 0.00 H new ATOM 0 HZ PHE B 20 2.182 3.581 12.268 1.00 0.00 H new ATOM 332 N THR B 21 5.814 2.219 4.923 1.00 0.00 N ATOM 333 CA THR B 21 6.790 1.530 4.101 1.00 0.00 C ATOM 334 C THR B 21 7.805 2.528 3.545 1.00 0.00 C ATOM 335 O THR B 21 8.992 2.230 3.412 1.00 0.00 O ATOM 336 CB THR B 21 6.101 0.802 2.934 1.00 0.00 C ATOM 337 OG1 THR B 21 5.064 -0.054 3.438 1.00 0.00 O ATOM 338 CG2 THR B 21 7.106 -0.017 2.143 1.00 0.00 C ATOM 0 H THR B 21 4.873 2.234 4.529 1.00 0.00 H new ATOM 0 HA THR B 21 7.302 0.796 4.724 1.00 0.00 H new ATOM 0 HB THR B 21 5.664 1.548 2.270 1.00 0.00 H new ATOM 0 HG1 THR B 21 4.307 0.491 3.738 1.00 0.00 H new ATOM 0 HG21 THR B 21 6.597 -0.523 1.323 1.00 0.00 H new ATOM 0 HG22 THR B 21 7.876 0.641 1.741 1.00 0.00 H new ATOM 0 HG23 THR B 21 7.567 -0.758 2.797 1.00 0.00 H new ATOM 346 N CYS B 22 7.312 3.719 3.221 1.00 0.00 N ATOM 347 CA CYS B 22 8.140 4.788 2.678 1.00 0.00 C ATOM 348 C CYS B 22 9.153 5.264 3.711 1.00 0.00 C ATOM 349 O CYS B 22 10.202 5.804 3.362 1.00 0.00 O ATOM 350 CB CYS B 22 7.267 5.974 2.252 1.00 0.00 C ATOM 351 SG CYS B 22 7.947 6.927 0.857 1.00 0.00 S ATOM 0 H CYS B 22 6.329 3.969 3.328 1.00 0.00 H new ATOM 0 HA CYS B 22 8.670 4.393 1.811 1.00 0.00 H new ATOM 0 HB2 CYS B 22 6.278 5.605 1.980 1.00 0.00 H new ATOM 0 HB3 CYS B 22 7.135 6.640 3.105 1.00 0.00 H new ATOM 356 N GLY B 23 8.813 5.095 4.984 1.00 0.00 N ATOM 357 CA GLY B 23 9.677 5.539 6.057 1.00 0.00 C ATOM 358 C GLY B 23 9.705 7.049 6.141 1.00 0.00 C ATOM 359 O GLY B 23 10.673 7.636 6.623 1.00 0.00 O ATOM 0 H GLY B 23 7.946 4.654 5.292 1.00 0.00 H new ATOM 0 HA2 GLY B 23 9.329 5.125 7.004 1.00 0.00 H new ATOM 0 HA3 GLY B 23 10.687 5.161 5.896 1.00 0.00 H new ATOM 363 N GLY B 24 8.627 7.666 5.662 1.00 0.00 N ATOM 364 CA GLY B 24 8.512 9.111 5.667 1.00 0.00 C ATOM 365 C GLY B 24 9.625 9.784 4.878 1.00 0.00 C ATOM 366 O GLY B 24 10.109 10.849 5.255 1.00 0.00 O ATOM 0 H GLY B 24 7.822 7.181 5.266 1.00 0.00 H new ATOM 0 HA2 GLY B 24 7.548 9.397 5.247 1.00 0.00 H new ATOM 0 HA3 GLY B 24 8.531 9.471 6.696 1.00 0.00 H new ATOM 370 N SER B 25 10.039 9.148 3.785 1.00 0.00 N ATOM 371 CA SER B 25 11.108 9.670 2.942 1.00 0.00 C ATOM 372 C SER B 25 10.695 10.965 2.244 1.00 0.00 C ATOM 373 O SER B 25 11.487 11.904 2.123 1.00 0.00 O ATOM 374 CB SER B 25 11.519 8.628 1.902 1.00 0.00 C ATOM 375 OG SER B 25 12.102 7.491 2.517 1.00 0.00 O ATOM 0 H SER B 25 9.646 8.264 3.462 1.00 0.00 H new ATOM 0 HA SER B 25 11.957 9.892 3.588 1.00 0.00 H new ATOM 0 HB2 SER B 25 10.647 8.324 1.323 1.00 0.00 H new ATOM 0 HB3 SER B 25 12.228 9.069 1.202 1.00 0.00 H new ATOM 0 HG SER B 25 11.415 7.000 3.014 1.00 0.00 H new ATOM 381 N ARG B 26 9.457 11.011 1.776 1.00 0.00 N ATOM 382 CA ARG B 26 8.945 12.190 1.091 1.00 0.00 C ATOM 383 C ARG B 26 7.806 12.805 1.883 1.00 0.00 C ATOM 384 O ARG B 26 7.676 14.026 1.960 1.00 0.00 O ATOM 385 CB ARG B 26 8.476 11.837 -0.324 1.00 0.00 C ATOM 386 CG ARG B 26 9.599 11.427 -1.271 1.00 0.00 C ATOM 387 CD ARG B 26 10.545 12.585 -1.575 1.00 0.00 C ATOM 388 NE ARG B 26 11.349 12.971 -0.413 1.00 0.00 N ATOM 389 CZ ARG B 26 12.217 13.979 -0.396 1.00 0.00 C ATOM 390 NH1 ARG B 26 12.412 14.718 -1.485 1.00 0.00 N ATOM 391 NH2 ARG B 26 12.890 14.246 0.718 1.00 0.00 N ATOM 0 H ARG B 26 8.787 10.246 1.858 1.00 0.00 H new ATOM 0 HA ARG B 26 9.753 12.917 1.012 1.00 0.00 H new ATOM 0 HB2 ARG B 26 7.753 11.024 -0.263 1.00 0.00 H new ATOM 0 HB3 ARG B 26 7.955 12.696 -0.747 1.00 0.00 H new ATOM 0 HG2 ARG B 26 10.163 10.605 -0.830 1.00 0.00 H new ATOM 0 HG3 ARG B 26 9.170 11.056 -2.202 1.00 0.00 H new ATOM 0 HD2 ARG B 26 11.207 12.304 -2.394 1.00 0.00 H new ATOM 0 HD3 ARG B 26 9.966 13.444 -1.914 1.00 0.00 H new ATOM 0 HE ARG B 26 11.235 12.429 0.443 1.00 0.00 H new ATOM 0 HH11 ARG B 26 11.894 14.513 -2.340 1.00 0.00 H new ATOM 0 HH12 ARG B 26 13.079 15.489 -1.465 1.00 0.00 H new ATOM 0 HH21 ARG B 26 12.740 13.680 1.553 1.00 0.00 H new ATOM 0 HH22 ARG B 26 13.557 15.017 0.738 1.00 0.00 H new ATOM 405 N TRP B 27 6.997 11.939 2.465 1.00 0.00 N ATOM 406 CA TRP B 27 5.858 12.337 3.265 1.00 0.00 C ATOM 407 C TRP B 27 5.376 11.118 4.025 1.00 0.00 C ATOM 408 O TRP B 27 5.975 10.035 3.807 1.00 0.00 O ATOM 409 CB TRP B 27 4.734 12.913 2.385 1.00 0.00 C ATOM 410 CG TRP B 27 4.163 11.942 1.385 1.00 0.00 C ATOM 411 CD1 TRP B 27 4.854 11.131 0.528 1.00 0.00 C ATOM 412 CD2 TRP B 27 2.774 11.695 1.134 1.00 0.00 C ATOM 413 NE1 TRP B 27 3.981 10.393 -0.231 1.00 0.00 N ATOM 414 CE2 TRP B 27 2.699 10.722 0.121 1.00 0.00 C ATOM 415 CE3 TRP B 27 1.586 12.201 1.671 1.00 0.00 C ATOM 416 CZ2 TRP B 27 1.484 10.244 -0.366 1.00 0.00 C ATOM 417 CZ3 TRP B 27 0.380 11.727 1.187 1.00 0.00 C ATOM 418 CH2 TRP B 27 0.338 10.757 0.176 1.00 0.00 C ATOM 419 OXT TRP B 27 4.430 11.242 4.827 1.00 0.00 O ATOM 0 H TRP B 27 7.115 10.928 2.393 1.00 0.00 H new ATOM 0 HA TRP B 27 6.150 13.124 3.960 1.00 0.00 H new ATOM 0 HB2 TRP B 27 3.929 13.266 3.030 1.00 0.00 H new ATOM 0 HB3 TRP B 27 5.118 13.782 1.850 1.00 0.00 H new ATOM 0 HD1 TRP B 27 5.931 11.079 0.459 1.00 0.00 H new ATOM 0 HE1 TRP B 27 4.244 9.710 -0.942 1.00 0.00 H new ATOM 0 HE3 TRP B 27 1.610 12.949 2.450 1.00 0.00 H new ATOM 0 HZ2 TRP B 27 1.449 9.495 -1.144 1.00 0.00 H new ATOM 0 HZ3 TRP B 27 -0.544 12.110 1.594 1.00 0.00 H new ATOM 0 HH2 TRP B 27 -0.619 10.408 -0.182 1.00 0.00 H new ATOM 445 N ASP A 5 -4.142 -1.683 -9.416 1.00 0.00 N ATOM 446 CA ASP A 5 -3.480 -2.770 -8.710 1.00 0.00 C ATOM 447 C ASP A 5 -3.030 -2.291 -7.339 1.00 0.00 C ATOM 448 O ASP A 5 -3.461 -2.813 -6.313 1.00 0.00 O ATOM 449 CB ASP A 5 -2.291 -3.279 -9.528 1.00 0.00 C ATOM 450 CG ASP A 5 -1.264 -4.019 -8.690 1.00 0.00 C ATOM 451 OD1 ASP A 5 -1.612 -5.031 -8.048 1.00 0.00 O ATOM 452 OD2 ASP A 5 -0.097 -3.588 -8.676 1.00 0.00 O ATOM 0 HA ASP A 5 -4.179 -3.595 -8.577 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.655 -3.941 -10.314 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -1.809 -2.435 -10.021 1.00 0.00 H new ATOM 457 N LEU A 6 -2.185 -1.274 -7.325 1.00 0.00 N ATOM 458 CA LEU A 6 -1.699 -0.713 -6.076 1.00 0.00 C ATOM 459 C LEU A 6 -2.848 -0.092 -5.289 1.00 0.00 C ATOM 460 O LEU A 6 -2.911 -0.187 -4.073 1.00 0.00 O ATOM 461 CB LEU A 6 -0.616 0.332 -6.345 1.00 0.00 C ATOM 462 CG LEU A 6 0.786 -0.051 -5.868 1.00 0.00 C ATOM 463 CD1 LEU A 6 0.776 -0.344 -4.376 1.00 0.00 C ATOM 464 CD2 LEU A 6 1.310 -1.248 -6.649 1.00 0.00 C ATOM 0 H LEU A 6 -1.822 -0.820 -8.163 1.00 0.00 H new ATOM 0 HA LEU A 6 -1.265 -1.518 -5.483 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -0.578 0.526 -7.417 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -0.905 1.265 -5.862 1.00 0.00 H new ATOM 0 HG LEU A 6 1.455 0.791 -6.049 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.781 -0.615 -4.052 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.446 0.542 -3.833 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.094 -1.169 -4.172 1.00 0.00 H new ATOM 0 HD21 LEU A 6 2.308 -1.505 -6.295 1.00 0.00 H new ATOM 0 HD22 LEU A 6 0.643 -2.098 -6.503 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.354 -1.000 -7.709 1.00 0.00 H new ATOM 476 N GLN A 7 -3.758 0.547 -5.992 1.00 0.00 N ATOM 477 CA GLN A 7 -4.896 1.175 -5.348 1.00 0.00 C ATOM 478 C GLN A 7 -6.039 0.181 -5.161 1.00 0.00 C ATOM 479 O GLN A 7 -6.669 0.118 -4.106 1.00 0.00 O ATOM 480 CB GLN A 7 -5.374 2.354 -6.194 1.00 0.00 C ATOM 481 CG GLN A 7 -6.501 3.153 -5.559 1.00 0.00 C ATOM 482 CD GLN A 7 -7.012 4.277 -6.446 1.00 0.00 C ATOM 483 OE1 GLN A 7 -6.490 4.377 -7.661 1.00 0.00 O flip ATOM 484 NE2 GLN A 7 -7.879 5.049 -6.043 1.00 0.00 N flip ATOM 0 H GLN A 7 -3.734 0.646 -7.007 1.00 0.00 H new ATOM 0 HA GLN A 7 -4.584 1.526 -4.364 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -4.531 3.019 -6.381 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -5.707 1.982 -7.163 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -7.326 2.481 -5.324 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -6.153 3.573 -4.615 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -8.259 4.943 -5.102 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -8.219 5.796 -6.649 1.00 0.00 H new ATOM 493 N THR A 8 -6.323 -0.555 -6.218 1.00 0.00 N ATOM 494 CA THR A 8 -7.421 -1.510 -6.229 1.00 0.00 C ATOM 495 C THR A 8 -7.083 -2.870 -5.593 1.00 0.00 C ATOM 496 O THR A 8 -7.661 -3.230 -4.566 1.00 0.00 O ATOM 497 CB THR A 8 -7.887 -1.709 -7.679 1.00 0.00 C ATOM 498 OG1 THR A 8 -8.163 -0.429 -8.264 1.00 0.00 O ATOM 499 CG2 THR A 8 -9.122 -2.582 -7.768 1.00 0.00 C ATOM 0 H THR A 8 -5.802 -0.510 -7.094 1.00 0.00 H new ATOM 0 HA THR A 8 -8.213 -1.088 -5.611 1.00 0.00 H new ATOM 0 HB THR A 8 -7.088 -2.215 -8.221 1.00 0.00 H new ATOM 0 HG1 THR A 8 -8.459 -0.550 -9.190 1.00 0.00 H new ATOM 0 HG21 THR A 8 -9.414 -2.694 -8.812 1.00 0.00 H new ATOM 0 HG22 THR A 8 -8.906 -3.563 -7.344 1.00 0.00 H new ATOM 0 HG23 THR A 8 -9.936 -2.118 -7.211 1.00 0.00 H new ATOM 507 N LEU A 9 -6.182 -3.630 -6.218 1.00 0.00 N ATOM 508 CA LEU A 9 -5.810 -4.971 -5.734 1.00 0.00 C ATOM 509 C LEU A 9 -5.409 -4.997 -4.265 1.00 0.00 C ATOM 510 O LEU A 9 -5.740 -5.942 -3.551 1.00 0.00 O ATOM 511 CB LEU A 9 -4.689 -5.574 -6.588 1.00 0.00 C ATOM 512 CG LEU A 9 -5.145 -6.536 -7.692 1.00 0.00 C ATOM 513 CD1 LEU A 9 -5.862 -7.734 -7.090 1.00 0.00 C ATOM 514 CD2 LEU A 9 -6.042 -5.827 -8.695 1.00 0.00 C ATOM 0 H LEU A 9 -5.691 -3.342 -7.065 1.00 0.00 H new ATOM 0 HA LEU A 9 -6.711 -5.577 -5.830 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.129 -4.760 -7.048 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -4.000 -6.104 -5.930 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.260 -6.890 -8.221 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -6.179 -8.407 -7.887 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.186 -8.262 -6.417 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -6.735 -7.394 -6.534 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -6.352 -6.531 -9.467 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -6.923 -5.438 -8.184 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.495 -5.003 -9.153 1.00 0.00 H new ATOM 526 N CYS A 10 -4.698 -3.980 -3.822 1.00 0.00 N ATOM 527 CA CYS A 10 -4.252 -3.904 -2.430 1.00 0.00 C ATOM 528 C CYS A 10 -5.434 -3.911 -1.461 1.00 0.00 C ATOM 529 O CYS A 10 -5.349 -4.469 -0.370 1.00 0.00 O ATOM 530 CB CYS A 10 -3.399 -2.659 -2.205 1.00 0.00 C ATOM 531 SG CYS A 10 -1.837 -2.660 -3.136 1.00 0.00 S ATOM 0 H CYS A 10 -4.412 -3.190 -4.400 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.647 -4.789 -2.232 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.977 -1.779 -2.485 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.177 -2.570 -1.142 1.00 0.00 H new ATOM 536 N CYS A 11 -6.532 -3.293 -1.865 1.00 0.00 N ATOM 537 CA CYS A 11 -7.722 -3.242 -1.029 1.00 0.00 C ATOM 538 C CYS A 11 -8.566 -4.503 -1.228 1.00 0.00 C ATOM 539 O CYS A 11 -9.129 -5.044 -0.277 1.00 0.00 O ATOM 540 CB CYS A 11 -8.541 -1.986 -1.351 1.00 0.00 C ATOM 541 SG CYS A 11 -10.017 -1.755 -0.305 1.00 0.00 S ATOM 0 H CYS A 11 -6.625 -2.821 -2.764 1.00 0.00 H new ATOM 0 HA CYS A 11 -7.416 -3.196 0.016 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.898 -1.112 -1.247 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -8.854 -2.030 -2.394 1.00 0.00 H new ATOM 546 N THR A 12 -8.654 -4.957 -2.475 1.00 0.00 N ATOM 547 CA THR A 12 -9.437 -6.138 -2.812 1.00 0.00 C ATOM 548 C THR A 12 -8.855 -7.420 -2.213 1.00 0.00 C ATOM 549 O THR A 12 -9.598 -8.246 -1.679 1.00 0.00 O ATOM 550 CB THR A 12 -9.532 -6.309 -4.338 1.00 0.00 C ATOM 551 OG1 THR A 12 -9.838 -5.048 -4.948 1.00 0.00 O ATOM 552 CG2 THR A 12 -10.602 -7.325 -4.710 1.00 0.00 C ATOM 0 H THR A 12 -8.189 -4.521 -3.271 1.00 0.00 H new ATOM 0 HA THR A 12 -10.427 -5.978 -2.385 1.00 0.00 H new ATOM 0 HB THR A 12 -8.570 -6.672 -4.700 1.00 0.00 H new ATOM 0 HG1 THR A 12 -9.036 -4.484 -4.954 1.00 0.00 H new ATOM 0 HG21 THR A 12 -10.647 -7.426 -5.794 1.00 0.00 H new ATOM 0 HG22 THR A 12 -10.358 -8.290 -4.266 1.00 0.00 H new ATOM 0 HG23 THR A 12 -11.569 -6.988 -4.336 1.00 0.00 H new ATOM 560 N ASP A 13 -7.540 -7.596 -2.319 1.00 0.00 N ATOM 561 CA ASP A 13 -6.894 -8.800 -1.797 1.00 0.00 C ATOM 562 C ASP A 13 -5.651 -8.457 -0.980 1.00 0.00 C ATOM 563 O ASP A 13 -5.461 -8.965 0.122 1.00 0.00 O ATOM 564 CB ASP A 13 -6.519 -9.743 -2.940 1.00 0.00 C ATOM 565 CG ASP A 13 -6.258 -11.167 -2.472 1.00 0.00 C ATOM 566 OD1 ASP A 13 -6.618 -11.506 -1.324 1.00 0.00 O ATOM 567 OD2 ASP A 13 -5.714 -11.959 -3.273 1.00 0.00 O ATOM 0 H ASP A 13 -6.905 -6.928 -2.757 1.00 0.00 H new ATOM 0 HA ASP A 13 -7.607 -9.297 -1.140 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -7.322 -9.750 -3.677 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -5.629 -9.362 -3.441 1.00 0.00 H new ATOM 572 N GLY A 14 -4.806 -7.586 -1.511 1.00 0.00 N ATOM 573 CA GLY A 14 -3.615 -7.208 -0.782 1.00 0.00 C ATOM 574 C GLY A 14 -2.387 -7.093 -1.659 1.00 0.00 C ATOM 575 O GLY A 14 -2.394 -7.519 -2.814 1.00 0.00 O ATOM 0 H GLY A 14 -4.921 -7.140 -2.421 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -3.789 -6.253 -0.286 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -3.427 -7.944 -0.000 1.00 0.00 H new ATOM 579 N CYS A 15 -1.333 -6.514 -1.102 1.00 0.00 N ATOM 580 CA CYS A 15 -0.075 -6.335 -1.819 1.00 0.00 C ATOM 581 C CYS A 15 1.074 -6.180 -0.831 1.00 0.00 C ATOM 582 O CYS A 15 0.856 -5.843 0.335 1.00 0.00 O ATOM 583 CB CYS A 15 -0.147 -5.120 -2.739 1.00 0.00 C ATOM 584 SG CYS A 15 -0.530 -3.565 -1.885 1.00 0.00 S ATOM 0 H CYS A 15 -1.323 -6.157 -0.147 1.00 0.00 H new ATOM 0 HA CYS A 15 0.102 -7.219 -2.431 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.806 -5.013 -3.256 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.905 -5.299 -3.501 1.00 0.00 H new ATOM 589 N SER A 16 2.289 -6.441 -1.294 1.00 0.00 N ATOM 590 CA SER A 16 3.469 -6.331 -0.453 1.00 0.00 C ATOM 591 C SER A 16 3.796 -4.863 -0.209 1.00 0.00 C ATOM 592 O SER A 16 3.429 -4.001 -1.008 1.00 0.00 O ATOM 593 CB SER A 16 4.659 -7.037 -1.111 1.00 0.00 C ATOM 594 OG SER A 16 5.833 -6.942 -0.317 1.00 0.00 O ATOM 0 H SER A 16 2.482 -6.732 -2.253 1.00 0.00 H new ATOM 0 HA SER A 16 3.267 -6.813 0.504 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.414 -8.087 -1.274 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.846 -6.597 -2.091 1.00 0.00 H new ATOM 0 HG SER A 16 6.521 -6.446 -0.808 1.00 0.00 H new ATOM 600 N MET A 17 4.495 -4.584 0.887 1.00 0.00 N ATOM 601 CA MET A 17 4.883 -3.216 1.224 1.00 0.00 C ATOM 602 C MET A 17 5.745 -2.654 0.104 1.00 0.00 C ATOM 603 O MET A 17 5.700 -1.465 -0.200 1.00 0.00 O ATOM 604 CB MET A 17 5.661 -3.152 2.545 1.00 0.00 C ATOM 605 CG MET A 17 5.294 -4.229 3.549 1.00 0.00 C ATOM 606 SD MET A 17 5.976 -5.838 3.107 1.00 0.00 S ATOM 607 CE MET A 17 5.444 -6.811 4.505 1.00 0.00 C ATOM 0 H MET A 17 4.805 -5.287 1.558 1.00 0.00 H new ATOM 0 HA MET A 17 3.974 -2.626 1.343 1.00 0.00 H new ATOM 0 HB2 MET A 17 6.727 -3.225 2.327 1.00 0.00 H new ATOM 0 HB3 MET A 17 5.495 -2.176 3.002 1.00 0.00 H new ATOM 0 HG2 MET A 17 5.657 -3.942 4.536 1.00 0.00 H new ATOM 0 HG3 MET A 17 4.209 -4.303 3.618 1.00 0.00 H new ATOM 0 HE1 MET A 17 5.787 -7.838 4.385 1.00 0.00 H new ATOM 0 HE2 MET A 17 5.863 -6.393 5.420 1.00 0.00 H new ATOM 0 HE3 MET A 17 4.356 -6.797 4.565 1.00 0.00 H new ATOM 617 N THR A 18 6.517 -3.543 -0.512 1.00 0.00 N ATOM 618 CA THR A 18 7.395 -3.187 -1.620 1.00 0.00 C ATOM 619 C THR A 18 6.611 -2.479 -2.729 1.00 0.00 C ATOM 620 O THR A 18 7.094 -1.524 -3.338 1.00 0.00 O ATOM 621 CB THR A 18 8.059 -4.448 -2.197 1.00 0.00 C ATOM 622 OG1 THR A 18 8.361 -5.362 -1.130 1.00 0.00 O ATOM 623 CG2 THR A 18 9.336 -4.098 -2.948 1.00 0.00 C ATOM 0 H THR A 18 6.551 -4.530 -0.257 1.00 0.00 H new ATOM 0 HA THR A 18 8.161 -2.511 -1.239 1.00 0.00 H new ATOM 0 HB THR A 18 7.366 -4.913 -2.898 1.00 0.00 H new ATOM 0 HG1 THR A 18 8.783 -6.167 -1.498 1.00 0.00 H new ATOM 0 HG21 THR A 18 9.785 -5.008 -3.346 1.00 0.00 H new ATOM 0 HG22 THR A 18 9.101 -3.420 -3.769 1.00 0.00 H new ATOM 0 HG23 THR A 18 10.037 -3.615 -2.268 1.00 0.00 H new ATOM 631 N ASP A 19 5.392 -2.954 -2.965 1.00 0.00 N ATOM 632 CA ASP A 19 4.513 -2.381 -3.977 1.00 0.00 C ATOM 633 C ASP A 19 4.125 -0.953 -3.606 1.00 0.00 C ATOM 634 O ASP A 19 4.064 -0.067 -4.458 1.00 0.00 O ATOM 635 CB ASP A 19 3.252 -3.243 -4.130 1.00 0.00 C ATOM 636 CG ASP A 19 3.526 -4.593 -4.764 1.00 0.00 C ATOM 637 OD1 ASP A 19 4.083 -5.481 -4.082 1.00 0.00 O ATOM 638 OD2 ASP A 19 3.184 -4.772 -5.950 1.00 0.00 O ATOM 0 H ASP A 19 4.987 -3.744 -2.462 1.00 0.00 H new ATOM 0 HA ASP A 19 5.049 -2.360 -4.926 1.00 0.00 H new ATOM 0 HB2 ASP A 19 2.801 -3.394 -3.149 1.00 0.00 H new ATOM 0 HB3 ASP A 19 2.523 -2.705 -4.736 1.00 0.00 H new ATOM 643 N LEU A 20 3.866 -0.746 -2.319 1.00 0.00 N ATOM 644 CA LEU A 20 3.472 0.558 -1.787 1.00 0.00 C ATOM 645 C LEU A 20 4.526 1.624 -2.067 1.00 0.00 C ATOM 646 O LEU A 20 4.193 2.784 -2.323 1.00 0.00 O ATOM 647 CB LEU A 20 3.232 0.466 -0.274 1.00 0.00 C ATOM 648 CG LEU A 20 1.879 -0.108 0.165 1.00 0.00 C ATOM 649 CD1 LEU A 20 1.634 -1.482 -0.430 1.00 0.00 C ATOM 650 CD2 LEU A 20 1.817 -0.184 1.678 1.00 0.00 C ATOM 0 H LEU A 20 3.923 -1.479 -1.612 1.00 0.00 H new ATOM 0 HA LEU A 20 2.549 0.848 -2.290 1.00 0.00 H new ATOM 0 HB2 LEU A 20 4.021 -0.147 0.161 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.334 1.465 0.150 1.00 0.00 H new ATOM 0 HG LEU A 20 1.099 0.559 -0.202 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.666 -1.856 -0.096 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.641 -1.414 -1.518 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.419 -2.165 -0.104 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.853 -0.592 1.983 1.00 0.00 H new ATOM 0 HD22 LEU A 20 2.616 -0.829 2.043 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.937 0.815 2.098 1.00 0.00 H new ATOM 662 N SER A 21 5.792 1.230 -2.002 1.00 0.00 N ATOM 663 CA SER A 21 6.906 2.142 -2.234 1.00 0.00 C ATOM 664 C SER A 21 6.789 2.850 -3.587 1.00 0.00 C ATOM 665 O SER A 21 7.201 4.002 -3.727 1.00 0.00 O ATOM 666 CB SER A 21 8.226 1.374 -2.156 1.00 0.00 C ATOM 667 OG SER A 21 8.311 0.638 -0.947 1.00 0.00 O ATOM 0 H SER A 21 6.075 0.274 -1.788 1.00 0.00 H new ATOM 0 HA SER A 21 6.880 2.908 -1.459 1.00 0.00 H new ATOM 0 HB2 SER A 21 8.308 0.696 -3.006 1.00 0.00 H new ATOM 0 HB3 SER A 21 9.062 2.071 -2.222 1.00 0.00 H new ATOM 0 HG SER A 21 9.162 0.153 -0.918 1.00 0.00 H new ATOM 673 N ALA A 22 6.226 2.155 -4.572 1.00 0.00 N ATOM 674 CA ALA A 22 6.058 2.710 -5.911 1.00 0.00 C ATOM 675 C ALA A 22 5.152 3.941 -5.907 1.00 0.00 C ATOM 676 O ALA A 22 5.420 4.915 -6.607 1.00 0.00 O ATOM 677 CB ALA A 22 5.506 1.651 -6.854 1.00 0.00 C ATOM 0 H ALA A 22 5.877 1.202 -4.466 1.00 0.00 H new ATOM 0 HA ALA A 22 7.040 3.027 -6.262 1.00 0.00 H new ATOM 0 HB1 ALA A 22 5.385 2.078 -7.850 1.00 0.00 H new ATOM 0 HB2 ALA A 22 6.198 0.810 -6.901 1.00 0.00 H new ATOM 0 HB3 ALA A 22 4.539 1.306 -6.488 1.00 0.00 H new ATOM 683 N LEU A 23 4.077 3.891 -5.125 1.00 0.00 N ATOM 684 CA LEU A 23 3.139 5.009 -5.049 1.00 0.00 C ATOM 685 C LEU A 23 3.747 6.198 -4.309 1.00 0.00 C ATOM 686 O LEU A 23 3.483 7.349 -4.653 1.00 0.00 O ATOM 687 CB LEU A 23 1.835 4.588 -4.367 1.00 0.00 C ATOM 688 CG LEU A 23 0.982 3.573 -5.134 1.00 0.00 C ATOM 689 CD1 LEU A 23 -0.287 3.270 -4.359 1.00 0.00 C ATOM 690 CD2 LEU A 23 0.637 4.085 -6.524 1.00 0.00 C ATOM 0 H LEU A 23 3.834 3.093 -4.538 1.00 0.00 H new ATOM 0 HA LEU A 23 2.920 5.314 -6.072 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.076 4.168 -3.391 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.234 5.480 -4.191 1.00 0.00 H new ATOM 0 HG LEU A 23 1.562 2.657 -5.246 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.887 2.547 -4.912 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.028 2.856 -3.384 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.858 4.188 -4.223 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.031 3.344 -7.045 1.00 0.00 H new ATOM 0 HD22 LEU A 23 0.078 5.017 -6.440 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.555 4.262 -7.085 1.00 0.00 H new ATOM 702 N CYS A 24 4.552 5.916 -3.290 1.00 0.00 N ATOM 703 CA CYS A 24 5.186 6.976 -2.510 1.00 0.00 C ATOM 704 C CYS A 24 6.284 7.660 -3.324 1.00 0.00 C ATOM 705 O CYS A 24 6.629 8.816 -3.077 1.00 0.00 O ATOM 706 CB CYS A 24 5.773 6.418 -1.213 1.00 0.00 C ATOM 707 SG CYS A 24 6.301 7.706 -0.033 1.00 0.00 S ATOM 0 H CYS A 24 4.781 4.970 -2.985 1.00 0.00 H new ATOM 0 HA CYS A 24 4.421 7.712 -2.260 1.00 0.00 H new ATOM 0 HB2 CYS A 24 5.030 5.781 -0.733 1.00 0.00 H new ATOM 0 HB3 CYS A 24 6.628 5.786 -1.454 1.00 0.00 H new