USER MOD reduce.3.24.130724 H: found=0, std=0, add=319, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 320 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 43 GLN : amide:sc= -4.35! C(o=-8.9!,f=-6.1!) USER MOD Set 1.2: A 53 GLN : amide:sc= -4.5! C(o=-8.9!,f=-12!) USER MOD Single : A 9 SER OG : rot 180:sc= 0.0294 USER MOD Single : A 10 HIS : no HD1:sc= -0.569 K(o=-0.57,f=-1.3) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 30:sc= -0.0701 USER MOD Single : A 47 SER OG : rot 180:sc= 0.0102 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 ASN : amide:sc= -0.784 X(o=-0.78,f=-0.66!) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 87 N LEU A 6 3.959 -5.576 8.950 1.00 0.00 N ATOM 88 CA LEU A 6 2.834 -6.100 8.122 1.00 0.00 C ATOM 89 C LEU A 6 2.131 -4.921 7.435 1.00 0.00 C ATOM 90 O LEU A 6 1.553 -4.082 8.093 1.00 0.00 O ATOM 91 CB LEU A 6 1.825 -6.804 9.047 1.00 0.00 C ATOM 92 CG LEU A 6 2.065 -8.325 9.106 1.00 0.00 C ATOM 93 CD1 LEU A 6 3.551 -8.630 9.353 1.00 0.00 C ATOM 94 CD2 LEU A 6 1.232 -8.917 10.247 1.00 0.00 C ATOM 0 HA LEU A 6 3.213 -6.798 7.375 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.899 -6.385 10.051 1.00 0.00 H new ATOM 0 HB3 LEU A 6 0.812 -6.610 8.694 1.00 0.00 H new ATOM 0 HG LEU A 6 1.772 -8.767 8.154 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.699 -9.709 9.391 1.00 0.00 H new ATOM 0 HD12 LEU A 6 4.148 -8.210 8.544 1.00 0.00 H new ATOM 0 HD13 LEU A 6 3.861 -8.187 10.300 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.396 -9.994 10.296 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.531 -8.461 11.191 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.175 -8.718 10.067 1.00 0.00 H new ATOM 106 N CYS A 7 2.157 -4.860 6.126 1.00 0.00 N ATOM 107 CA CYS A 7 1.478 -3.735 5.408 1.00 0.00 C ATOM 108 C CYS A 7 0.547 -4.272 4.322 1.00 0.00 C ATOM 109 O CYS A 7 0.945 -5.013 3.445 1.00 0.00 O ATOM 110 CB CYS A 7 2.545 -2.838 4.787 1.00 0.00 C ATOM 111 SG CYS A 7 3.649 -2.255 6.098 1.00 0.00 S ATOM 0 H CYS A 7 2.619 -5.541 5.523 1.00 0.00 H new ATOM 0 HA CYS A 7 0.876 -3.164 6.115 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.110 -3.388 4.034 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.080 -1.992 4.281 1.00 0.00 H new ATOM 116 N GLY A 8 -0.696 -3.876 4.379 1.00 0.00 N ATOM 117 CA GLY A 8 -1.692 -4.318 3.364 1.00 0.00 C ATOM 118 C GLY A 8 -1.840 -5.839 3.366 1.00 0.00 C ATOM 119 O GLY A 8 -1.938 -6.465 4.402 1.00 0.00 O ATOM 0 H GLY A 8 -1.068 -3.255 5.098 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.657 -3.855 3.571 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.382 -3.981 2.375 1.00 0.00 H new ATOM 123 N SER A 9 -1.881 -6.428 2.200 1.00 0.00 N ATOM 124 CA SER A 9 -2.048 -7.907 2.096 1.00 0.00 C ATOM 125 C SER A 9 -1.186 -8.621 3.138 1.00 0.00 C ATOM 126 O SER A 9 -1.563 -9.650 3.661 1.00 0.00 O ATOM 127 CB SER A 9 -1.633 -8.365 0.697 1.00 0.00 C ATOM 128 OG SER A 9 -2.231 -7.513 -0.272 1.00 0.00 O ATOM 0 H SER A 9 -1.805 -5.942 1.306 1.00 0.00 H new ATOM 0 HA SER A 9 -3.094 -8.155 2.277 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.548 -8.340 0.600 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.944 -9.397 0.532 1.00 0.00 H new ATOM 0 HG SER A 9 -1.966 -7.802 -1.170 1.00 0.00 H new ATOM 134 N HIS A 10 -0.038 -8.093 3.454 1.00 0.00 N ATOM 135 CA HIS A 10 0.818 -8.766 4.464 1.00 0.00 C ATOM 136 C HIS A 10 0.068 -8.812 5.794 1.00 0.00 C ATOM 137 O HIS A 10 0.178 -9.758 6.544 1.00 0.00 O ATOM 138 CB HIS A 10 2.126 -7.995 4.632 1.00 0.00 C ATOM 139 CG HIS A 10 3.140 -8.860 5.331 1.00 0.00 C ATOM 140 ND1 HIS A 10 2.883 -10.186 5.655 1.00 0.00 N ATOM 141 CD2 HIS A 10 4.415 -8.605 5.773 1.00 0.00 C ATOM 142 CE1 HIS A 10 3.980 -10.675 6.264 1.00 0.00 C ATOM 143 NE2 HIS A 10 4.937 -9.752 6.359 1.00 0.00 N ATOM 0 H HIS A 10 0.341 -7.232 3.060 1.00 0.00 H new ATOM 0 HA HIS A 10 1.049 -9.779 4.136 1.00 0.00 H new ATOM 0 HB2 HIS A 10 2.506 -7.688 3.658 1.00 0.00 H new ATOM 0 HB3 HIS A 10 1.952 -7.086 5.207 1.00 0.00 H new ATOM 0 HD2 HIS A 10 4.931 -7.661 5.680 1.00 0.00 H new ATOM 0 HE1 HIS A 10 4.073 -11.687 6.629 1.00 0.00 H new ATOM 0 HE2 HIS A 10 5.861 -9.864 6.776 1.00 0.00 H new ATOM 151 N LEU A 11 -0.701 -7.798 6.084 1.00 0.00 N ATOM 152 CA LEU A 11 -1.466 -7.789 7.361 1.00 0.00 C ATOM 153 C LEU A 11 -2.581 -8.816 7.257 1.00 0.00 C ATOM 154 O LEU A 11 -2.749 -9.662 8.112 1.00 0.00 O ATOM 155 CB LEU A 11 -2.043 -6.383 7.597 1.00 0.00 C ATOM 156 CG LEU A 11 -2.826 -6.292 8.919 1.00 0.00 C ATOM 157 CD1 LEU A 11 -2.072 -6.977 10.078 1.00 0.00 C ATOM 158 CD2 LEU A 11 -3.070 -4.809 9.278 1.00 0.00 C ATOM 0 H LEU A 11 -0.832 -6.977 5.492 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.819 -8.041 8.201 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.231 -5.656 7.606 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.700 -6.117 6.768 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.775 -6.809 8.778 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.657 -6.891 10.994 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.921 -8.030 9.841 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.105 -6.494 10.219 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.625 -4.748 10.214 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -2.113 -4.299 9.389 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.645 -4.332 8.484 1.00 0.00 H new ATOM 170 N VAL A 12 -3.325 -8.765 6.198 1.00 0.00 N ATOM 171 CA VAL A 12 -4.411 -9.754 6.009 1.00 0.00 C ATOM 172 C VAL A 12 -3.795 -11.145 6.016 1.00 0.00 C ATOM 173 O VAL A 12 -4.122 -11.984 6.832 1.00 0.00 O ATOM 174 CB VAL A 12 -5.084 -9.489 4.655 1.00 0.00 C ATOM 175 CG1 VAL A 12 -5.915 -10.716 4.184 1.00 0.00 C ATOM 176 CG2 VAL A 12 -5.975 -8.256 4.798 1.00 0.00 C ATOM 0 H VAL A 12 -3.228 -8.078 5.451 1.00 0.00 H new ATOM 0 HA VAL A 12 -5.153 -9.676 6.804 1.00 0.00 H new ATOM 0 HB VAL A 12 -4.320 -9.315 3.898 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.378 -10.494 3.222 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.260 -11.581 4.081 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.690 -10.934 4.918 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -6.464 -8.048 3.846 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -6.730 -8.440 5.562 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -5.367 -7.399 5.088 1.00 0.00 H new ATOM 186 N GLU A 13 -2.905 -11.387 5.103 1.00 0.00 N ATOM 187 CA GLU A 13 -2.250 -12.718 5.029 1.00 0.00 C ATOM 188 C GLU A 13 -1.827 -13.167 6.424 1.00 0.00 C ATOM 189 O GLU A 13 -1.788 -14.339 6.707 1.00 0.00 O ATOM 190 CB GLU A 13 -1.018 -12.630 4.126 1.00 0.00 C ATOM 191 CG GLU A 13 -1.462 -12.372 2.684 1.00 0.00 C ATOM 192 CD GLU A 13 -0.286 -11.826 1.870 1.00 0.00 C ATOM 193 OE1 GLU A 13 0.829 -11.889 2.361 1.00 0.00 O ATOM 194 OE2 GLU A 13 -0.522 -11.353 0.770 1.00 0.00 O ATOM 0 H GLU A 13 -2.600 -10.716 4.398 1.00 0.00 H new ATOM 0 HA GLU A 13 -2.954 -13.442 4.618 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -0.362 -11.829 4.465 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -0.446 -13.556 4.182 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -1.829 -13.295 2.236 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -2.288 -11.661 2.670 1.00 0.00 H new ATOM 201 N ALA A 14 -1.509 -12.248 7.300 1.00 0.00 N ATOM 202 CA ALA A 14 -1.088 -12.648 8.675 1.00 0.00 C ATOM 203 C ALA A 14 -2.330 -12.847 9.560 1.00 0.00 C ATOM 204 O ALA A 14 -2.566 -13.924 10.072 1.00 0.00 O ATOM 205 CB ALA A 14 -0.179 -11.544 9.250 1.00 0.00 C ATOM 0 H ALA A 14 -1.523 -11.244 7.123 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.538 -13.589 8.645 1.00 0.00 H new ATOM 0 HB1 ALA A 14 0.138 -11.821 10.256 1.00 0.00 H new ATOM 0 HB2 ALA A 14 0.697 -11.426 8.613 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.729 -10.604 9.289 1.00 0.00 H new ATOM 211 N LEU A 15 -3.120 -11.823 9.751 1.00 0.00 N ATOM 212 CA LEU A 15 -4.334 -11.971 10.611 1.00 0.00 C ATOM 213 C LEU A 15 -5.092 -13.238 10.216 1.00 0.00 C ATOM 214 O LEU A 15 -5.659 -13.922 11.045 1.00 0.00 O ATOM 215 CB LEU A 15 -5.263 -10.765 10.418 1.00 0.00 C ATOM 216 CG LEU A 15 -4.721 -9.536 11.179 1.00 0.00 C ATOM 217 CD1 LEU A 15 -5.230 -8.238 10.532 1.00 0.00 C ATOM 218 CD2 LEU A 15 -5.202 -9.576 12.638 1.00 0.00 C ATOM 0 H LEU A 15 -2.979 -10.895 9.352 1.00 0.00 H new ATOM 0 HA LEU A 15 -4.020 -12.032 11.653 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -5.351 -10.533 9.357 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -6.264 -11.009 10.775 1.00 0.00 H new ATOM 0 HG LEU A 15 -3.632 -9.560 11.140 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -4.839 -7.381 11.080 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.893 -8.191 9.496 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -6.319 -8.220 10.560 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.817 -8.707 13.172 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.292 -9.564 12.662 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.839 -10.486 13.116 1.00 0.00 H new ATOM 230 N TYR A 16 -5.113 -13.547 8.952 1.00 0.00 N ATOM 231 CA TYR A 16 -5.840 -14.756 8.493 1.00 0.00 C ATOM 232 C TYR A 16 -5.372 -15.963 9.324 1.00 0.00 C ATOM 233 O TYR A 16 -6.160 -16.796 9.723 1.00 0.00 O ATOM 234 CB TYR A 16 -5.549 -14.944 6.990 1.00 0.00 C ATOM 235 CG TYR A 16 -5.605 -16.409 6.598 1.00 0.00 C ATOM 236 CD1 TYR A 16 -4.537 -16.988 5.899 1.00 0.00 C ATOM 237 CD2 TYR A 16 -6.718 -17.186 6.941 1.00 0.00 C ATOM 238 CE1 TYR A 16 -4.582 -18.339 5.544 1.00 0.00 C ATOM 239 CE2 TYR A 16 -6.764 -18.539 6.584 1.00 0.00 C ATOM 240 CZ TYR A 16 -5.696 -19.116 5.886 1.00 0.00 C ATOM 241 OH TYR A 16 -5.740 -20.450 5.536 1.00 0.00 O ATOM 0 H TYR A 16 -4.655 -13.011 8.215 1.00 0.00 H new ATOM 0 HA TYR A 16 -6.917 -14.656 8.630 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -6.274 -14.380 6.403 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -4.565 -14.539 6.754 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -3.678 -16.389 5.634 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -7.541 -16.742 7.481 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -3.758 -18.784 5.006 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -7.623 -19.138 6.847 1.00 0.00 H new ATOM 0 HH TYR A 16 -6.581 -20.843 5.850 1.00 0.00 H new ATOM 251 N LEU A 17 -4.098 -16.056 9.591 1.00 0.00 N ATOM 252 CA LEU A 17 -3.584 -17.198 10.399 1.00 0.00 C ATOM 253 C LEU A 17 -3.886 -16.936 11.872 1.00 0.00 C ATOM 254 O LEU A 17 -4.451 -17.760 12.563 1.00 0.00 O ATOM 255 CB LEU A 17 -2.065 -17.319 10.226 1.00 0.00 C ATOM 256 CG LEU A 17 -1.715 -17.840 8.817 1.00 0.00 C ATOM 257 CD1 LEU A 17 -1.696 -16.680 7.823 1.00 0.00 C ATOM 258 CD2 LEU A 17 -0.326 -18.483 8.840 1.00 0.00 C ATOM 0 H LEU A 17 -3.390 -15.389 9.284 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.064 -18.119 10.067 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.598 -16.347 10.386 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.661 -17.995 10.980 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.464 -18.572 8.516 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.448 -17.056 6.830 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -2.678 -16.207 7.797 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.949 -15.949 8.131 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.079 -18.851 7.844 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.413 -17.743 9.147 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.321 -19.314 9.545 1.00 0.00 H new ATOM 270 N VAL A 18 -3.510 -15.786 12.349 1.00 0.00 N ATOM 271 CA VAL A 18 -3.765 -15.443 13.776 1.00 0.00 C ATOM 272 C VAL A 18 -5.236 -15.722 14.101 1.00 0.00 C ATOM 273 O VAL A 18 -5.558 -16.425 15.038 1.00 0.00 O ATOM 274 CB VAL A 18 -3.476 -13.953 13.984 1.00 0.00 C ATOM 275 CG1 VAL A 18 -3.526 -13.614 15.466 1.00 0.00 C ATOM 276 CG2 VAL A 18 -2.087 -13.604 13.438 1.00 0.00 C ATOM 0 H VAL A 18 -3.034 -15.063 11.810 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.125 -16.040 14.426 1.00 0.00 H new ATOM 0 HB VAL A 18 -4.232 -13.376 13.451 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -3.319 -12.553 15.604 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.516 -13.845 15.859 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -2.778 -14.201 15.999 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -1.892 -12.543 13.591 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -1.332 -14.191 13.962 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -2.048 -13.830 12.372 1.00 0.00 H new ATOM 286 N CYS A 19 -6.125 -15.163 13.329 1.00 0.00 N ATOM 287 CA CYS A 19 -7.583 -15.366 13.566 1.00 0.00 C ATOM 288 C CYS A 19 -8.031 -16.711 12.994 1.00 0.00 C ATOM 289 O CYS A 19 -9.038 -17.260 13.395 1.00 0.00 O ATOM 290 CB CYS A 19 -8.335 -14.240 12.865 1.00 0.00 C ATOM 291 SG CYS A 19 -7.466 -12.699 13.199 1.00 0.00 S ATOM 0 H CYS A 19 -5.901 -14.566 12.533 1.00 0.00 H new ATOM 0 HA CYS A 19 -7.790 -15.360 14.636 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -8.384 -14.425 11.792 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -9.362 -14.185 13.226 1.00 0.00 H new ATOM 296 N GLY A 20 -7.301 -17.245 12.055 1.00 0.00 N ATOM 297 CA GLY A 20 -7.707 -18.547 11.461 1.00 0.00 C ATOM 298 C GLY A 20 -9.158 -18.447 10.991 1.00 0.00 C ATOM 299 O GLY A 20 -9.482 -17.676 10.110 1.00 0.00 O ATOM 0 H GLY A 20 -6.446 -16.838 11.676 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -7.056 -18.798 10.624 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -7.603 -19.345 12.196 1.00 0.00 H new ATOM 303 N GLU A 21 -10.038 -19.217 11.573 1.00 0.00 N ATOM 304 CA GLU A 21 -11.469 -19.159 11.158 1.00 0.00 C ATOM 305 C GLU A 21 -12.176 -18.023 11.901 1.00 0.00 C ATOM 306 O GLU A 21 -13.194 -17.525 11.464 1.00 0.00 O ATOM 307 CB GLU A 21 -12.153 -20.489 11.485 1.00 0.00 C ATOM 308 CG GLU A 21 -11.291 -21.651 10.979 1.00 0.00 C ATOM 309 CD GLU A 21 -10.102 -21.870 11.920 1.00 0.00 C ATOM 310 OE1 GLU A 21 -10.112 -21.308 13.003 1.00 0.00 O ATOM 311 OE2 GLU A 21 -9.200 -22.598 11.540 1.00 0.00 O ATOM 0 H GLU A 21 -9.828 -19.883 12.317 1.00 0.00 H new ATOM 0 HA GLU A 21 -11.525 -18.977 10.085 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -12.303 -20.577 12.561 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -13.139 -20.526 11.021 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -11.890 -22.560 10.919 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -10.934 -21.438 9.972 1.00 0.00 H new ATOM 318 N ARG A 22 -11.646 -17.606 13.017 1.00 0.00 N ATOM 319 CA ARG A 22 -12.295 -16.501 13.777 1.00 0.00 C ATOM 320 C ARG A 22 -12.466 -15.291 12.855 1.00 0.00 C ATOM 321 O ARG A 22 -13.461 -14.596 12.905 1.00 0.00 O ATOM 322 CB ARG A 22 -11.418 -16.119 14.971 1.00 0.00 C ATOM 323 CG ARG A 22 -11.107 -17.369 15.795 1.00 0.00 C ATOM 324 CD ARG A 22 -10.149 -17.005 16.930 1.00 0.00 C ATOM 325 NE ARG A 22 -10.873 -16.193 17.948 1.00 0.00 N ATOM 326 CZ ARG A 22 -10.351 -16.013 19.130 1.00 0.00 C ATOM 327 NH1 ARG A 22 -10.987 -15.304 20.023 1.00 0.00 N ATOM 328 NH2 ARG A 22 -9.193 -16.540 19.419 1.00 0.00 N ATOM 0 H ARG A 22 -10.794 -17.981 13.435 1.00 0.00 H new ATOM 0 HA ARG A 22 -13.271 -16.826 14.138 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -10.493 -15.660 14.624 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -11.928 -15.380 15.589 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -12.027 -17.788 16.202 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -10.662 -18.135 15.160 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -9.750 -17.910 17.388 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -9.300 -16.444 16.538 1.00 0.00 H new ATOM 0 HE ARG A 22 -11.777 -15.778 17.721 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -11.892 -14.891 19.796 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -10.579 -15.163 20.947 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -8.696 -17.093 18.721 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -8.785 -16.399 20.343 1.00 0.00 H new ATOM 342 N GLY A 23 -11.508 -15.044 12.005 1.00 0.00 N ATOM 343 CA GLY A 23 -11.620 -13.889 11.068 1.00 0.00 C ATOM 344 C GLY A 23 -11.371 -12.571 11.811 1.00 0.00 C ATOM 345 O GLY A 23 -11.468 -12.496 13.017 1.00 0.00 O ATOM 0 H GLY A 23 -10.652 -15.592 11.918 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -10.899 -13.999 10.258 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -12.611 -13.876 10.614 1.00 0.00 H new ATOM 349 N PHE A 24 -11.063 -11.528 11.080 1.00 0.00 N ATOM 350 CA PHE A 24 -10.813 -10.186 11.696 1.00 0.00 C ATOM 351 C PHE A 24 -11.487 -9.134 10.813 1.00 0.00 C ATOM 352 O PHE A 24 -11.990 -9.452 9.753 1.00 0.00 O ATOM 353 CB PHE A 24 -9.314 -9.909 11.748 1.00 0.00 C ATOM 354 CG PHE A 24 -8.735 -10.075 10.367 1.00 0.00 C ATOM 355 CD1 PHE A 24 -8.592 -11.357 9.817 1.00 0.00 C ATOM 356 CD2 PHE A 24 -8.347 -8.948 9.634 1.00 0.00 C ATOM 357 CE1 PHE A 24 -8.062 -11.510 8.532 1.00 0.00 C ATOM 358 CE2 PHE A 24 -7.814 -9.103 8.349 1.00 0.00 C ATOM 359 CZ PHE A 24 -7.674 -10.383 7.801 1.00 0.00 C ATOM 0 H PHE A 24 -10.973 -11.550 10.064 1.00 0.00 H new ATOM 0 HA PHE A 24 -11.212 -10.157 12.710 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -9.131 -8.899 12.114 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -8.829 -10.593 12.444 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -8.891 -12.225 10.385 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -8.458 -7.961 10.059 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -7.953 -12.496 8.105 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -7.511 -8.236 7.781 1.00 0.00 H new ATOM 0 HZ PHE A 24 -7.264 -10.501 6.809 1.00 0.00 H new ATOM 369 N PHE A 25 -11.513 -7.891 11.230 1.00 0.00 N ATOM 370 CA PHE A 25 -12.167 -6.830 10.408 1.00 0.00 C ATOM 371 C PHE A 25 -11.098 -5.899 9.808 1.00 0.00 C ATOM 372 O PHE A 25 -10.310 -5.308 10.519 1.00 0.00 O ATOM 373 CB PHE A 25 -13.128 -6.045 11.318 1.00 0.00 C ATOM 374 CG PHE A 25 -12.389 -4.952 12.058 1.00 0.00 C ATOM 375 CD1 PHE A 25 -12.359 -3.672 11.518 1.00 0.00 C ATOM 376 CD2 PHE A 25 -11.736 -5.220 13.265 1.00 0.00 C ATOM 377 CE1 PHE A 25 -11.679 -2.642 12.177 1.00 0.00 C ATOM 378 CE2 PHE A 25 -11.053 -4.193 13.929 1.00 0.00 C ATOM 379 CZ PHE A 25 -11.025 -2.903 13.385 1.00 0.00 C ATOM 0 H PHE A 25 -11.107 -7.567 12.108 1.00 0.00 H new ATOM 0 HA PHE A 25 -12.724 -7.274 9.583 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -13.929 -5.609 10.720 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -13.596 -6.723 12.032 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -12.863 -3.471 10.584 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -11.758 -6.215 13.684 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -11.659 -1.648 11.754 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -10.547 -4.396 14.861 1.00 0.00 H new ATOM 0 HZ PHE A 25 -10.499 -2.111 13.898 1.00 0.00 H new ATOM 389 N TYR A 26 -11.079 -5.756 8.506 1.00 0.00 N ATOM 390 CA TYR A 26 -10.078 -4.850 7.853 1.00 0.00 C ATOM 391 C TYR A 26 -10.782 -3.535 7.503 1.00 0.00 C ATOM 392 O TYR A 26 -11.994 -3.474 7.445 1.00 0.00 O ATOM 393 CB TYR A 26 -9.536 -5.513 6.567 1.00 0.00 C ATOM 394 CG TYR A 26 -8.129 -5.023 6.274 1.00 0.00 C ATOM 395 CD1 TYR A 26 -7.086 -5.361 7.141 1.00 0.00 C ATOM 396 CD2 TYR A 26 -7.864 -4.248 5.135 1.00 0.00 C ATOM 397 CE1 TYR A 26 -5.782 -4.929 6.878 1.00 0.00 C ATOM 398 CE2 TYR A 26 -6.556 -3.811 4.875 1.00 0.00 C ATOM 399 CZ TYR A 26 -5.517 -4.153 5.746 1.00 0.00 C ATOM 400 OH TYR A 26 -4.230 -3.727 5.487 1.00 0.00 O ATOM 0 H TYR A 26 -11.715 -6.228 7.863 1.00 0.00 H new ATOM 0 HA TYR A 26 -9.242 -4.662 8.527 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -9.534 -6.597 6.682 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -10.191 -5.282 5.727 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -7.288 -5.958 8.018 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -8.665 -3.988 4.459 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -4.979 -5.195 7.550 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -6.352 -3.210 4.001 1.00 0.00 H new ATOM 0 HH TYR A 26 -3.592 -4.380 5.843 1.00 0.00 H new ATOM 583 N ARG A 38 -5.846 3.030 11.706 1.00 0.00 N ATOM 584 CA ARG A 38 -4.477 3.477 12.115 1.00 0.00 C ATOM 585 C ARG A 38 -4.032 2.671 13.341 1.00 0.00 C ATOM 586 O ARG A 38 -2.872 2.634 13.692 1.00 0.00 O ATOM 587 CB ARG A 38 -4.513 4.965 12.471 1.00 0.00 C ATOM 588 CG ARG A 38 -5.538 5.201 13.589 1.00 0.00 C ATOM 589 CD ARG A 38 -5.781 6.715 13.788 1.00 0.00 C ATOM 590 NE ARG A 38 -5.806 7.044 15.250 1.00 0.00 N ATOM 591 CZ ARG A 38 -6.491 6.321 16.100 1.00 0.00 C ATOM 592 NH1 ARG A 38 -6.429 6.591 17.375 1.00 0.00 N ATOM 593 NH2 ARG A 38 -7.259 5.354 15.681 1.00 0.00 N ATOM 0 HA ARG A 38 -3.777 3.317 11.295 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -3.526 5.297 12.793 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -4.776 5.554 11.592 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -6.477 4.705 13.341 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -5.180 4.759 14.519 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -4.996 7.286 13.292 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -6.725 7.004 13.326 1.00 0.00 H new ATOM 0 HE ARG A 38 -5.278 7.848 15.590 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -5.849 7.362 17.705 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -6.961 6.031 18.041 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -7.330 5.155 14.683 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -7.789 4.796 16.351 1.00 0.00 H new ATOM 607 N GLY A 39 -4.949 2.022 13.994 1.00 0.00 N ATOM 608 CA GLY A 39 -4.588 1.210 15.189 1.00 0.00 C ATOM 609 C GLY A 39 -4.132 -0.183 14.747 1.00 0.00 C ATOM 610 O GLY A 39 -3.319 -0.811 15.393 1.00 0.00 O ATOM 0 H GLY A 39 -5.940 2.017 13.752 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -3.793 1.703 15.749 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -5.445 1.128 15.857 1.00 0.00 H new ATOM 614 N ILE A 40 -4.680 -0.684 13.663 1.00 0.00 N ATOM 615 CA ILE A 40 -4.316 -2.057 13.180 1.00 0.00 C ATOM 616 C ILE A 40 -3.298 -1.976 12.015 1.00 0.00 C ATOM 617 O ILE A 40 -2.259 -2.606 12.056 1.00 0.00 O ATOM 618 CB ILE A 40 -5.631 -2.774 12.758 1.00 0.00 C ATOM 619 CG1 ILE A 40 -5.586 -4.317 12.994 1.00 0.00 C ATOM 620 CG2 ILE A 40 -5.980 -2.485 11.293 1.00 0.00 C ATOM 621 CD1 ILE A 40 -4.176 -4.923 12.829 1.00 0.00 C ATOM 0 H ILE A 40 -5.368 -0.197 13.089 1.00 0.00 H new ATOM 0 HA ILE A 40 -3.830 -2.628 13.971 1.00 0.00 H new ATOM 0 HB ILE A 40 -6.411 -2.365 13.401 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -5.951 -4.534 13.998 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -6.266 -4.804 12.295 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -6.904 -3.001 11.030 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -6.112 -1.412 11.155 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -5.173 -2.837 10.650 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -4.219 -5.998 13.007 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -3.816 -4.737 11.817 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -3.496 -4.463 13.546 1.00 0.00 H new ATOM 633 N VAL A 41 -3.586 -1.238 10.969 1.00 0.00 N ATOM 634 CA VAL A 41 -2.626 -1.181 9.819 1.00 0.00 C ATOM 635 C VAL A 41 -1.354 -0.427 10.204 1.00 0.00 C ATOM 636 O VAL A 41 -0.276 -0.979 10.205 1.00 0.00 O ATOM 637 CB VAL A 41 -3.274 -0.475 8.617 1.00 0.00 C ATOM 638 CG1 VAL A 41 -2.450 -0.762 7.357 1.00 0.00 C ATOM 639 CG2 VAL A 41 -4.704 -0.986 8.412 1.00 0.00 C ATOM 0 H VAL A 41 -4.433 -0.679 10.861 1.00 0.00 H new ATOM 0 HA VAL A 41 -2.369 -2.206 9.553 1.00 0.00 H new ATOM 0 HB VAL A 41 -3.302 0.598 8.807 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -2.906 -0.263 6.502 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.434 -0.391 7.494 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.422 -1.837 7.177 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -5.153 -0.479 7.558 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -4.684 -2.060 8.227 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -5.294 -0.783 9.306 1.00 0.00 H new ATOM 649 N GLU A 42 -1.465 0.833 10.503 1.00 0.00 N ATOM 650 CA GLU A 42 -0.251 1.622 10.853 1.00 0.00 C ATOM 651 C GLU A 42 0.490 0.966 12.024 1.00 0.00 C ATOM 652 O GLU A 42 1.678 0.739 11.964 1.00 0.00 O ATOM 653 CB GLU A 42 -0.659 3.047 11.239 1.00 0.00 C ATOM 654 CG GLU A 42 -1.087 3.851 10.000 1.00 0.00 C ATOM 655 CD GLU A 42 -1.984 3.008 9.086 1.00 0.00 C ATOM 656 OE1 GLU A 42 -1.466 2.105 8.450 1.00 0.00 O ATOM 657 OE2 GLU A 42 -3.171 3.284 9.034 1.00 0.00 O ATOM 0 H GLU A 42 -2.342 1.353 10.521 1.00 0.00 H new ATOM 0 HA GLU A 42 0.412 1.652 9.988 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -1.479 3.013 11.956 1.00 0.00 H new ATOM 0 HB3 GLU A 42 0.175 3.547 11.732 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -1.619 4.750 10.311 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -0.204 4.177 9.450 1.00 0.00 H new ATOM 664 N GLN A 43 -0.189 0.667 13.093 1.00 0.00 N ATOM 665 CA GLN A 43 0.505 0.040 14.255 1.00 0.00 C ATOM 666 C GLN A 43 1.362 -1.138 13.782 1.00 0.00 C ATOM 667 O GLN A 43 2.541 -1.211 14.064 1.00 0.00 O ATOM 668 CB GLN A 43 -0.533 -0.459 15.264 1.00 0.00 C ATOM 669 CG GLN A 43 0.172 -0.982 16.528 1.00 0.00 C ATOM 670 CD GLN A 43 -0.800 -0.961 17.711 1.00 0.00 C ATOM 671 OE1 GLN A 43 -1.989 -0.781 17.532 1.00 0.00 O ATOM 672 NE2 GLN A 43 -0.341 -1.136 18.920 1.00 0.00 N ATOM 0 H GLN A 43 -1.189 0.827 13.215 1.00 0.00 H new ATOM 0 HA GLN A 43 1.148 0.783 14.727 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -1.215 0.349 15.526 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -1.134 -1.252 14.818 1.00 0.00 H new ATOM 0 HG2 GLN A 43 0.533 -1.997 16.360 1.00 0.00 H new ATOM 0 HG3 GLN A 43 1.043 -0.366 16.751 1.00 0.00 H new ATOM 0 HE21 GLN A 43 0.657 -1.287 19.070 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -0.980 -1.122 19.715 1.00 0.00 H new ATOM 681 N CYS A 44 0.778 -2.068 13.076 1.00 0.00 N ATOM 682 CA CYS A 44 1.553 -3.243 12.599 1.00 0.00 C ATOM 683 C CYS A 44 2.457 -2.832 11.427 1.00 0.00 C ATOM 684 O CYS A 44 3.648 -3.066 11.435 1.00 0.00 O ATOM 685 CB CYS A 44 0.563 -4.331 12.172 1.00 0.00 C ATOM 686 SG CYS A 44 -0.315 -4.938 13.634 1.00 0.00 S ATOM 0 H CYS A 44 -0.207 -2.062 12.809 1.00 0.00 H new ATOM 0 HA CYS A 44 2.192 -3.627 13.394 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -0.146 -3.931 11.447 1.00 0.00 H new ATOM 0 HB3 CYS A 44 1.091 -5.150 11.684 1.00 0.00 H new ATOM 691 N CYS A 45 1.901 -2.223 10.425 1.00 0.00 N ATOM 692 CA CYS A 45 2.720 -1.787 9.253 1.00 0.00 C ATOM 693 C CYS A 45 3.802 -0.796 9.698 1.00 0.00 C ATOM 694 O CYS A 45 4.966 -0.965 9.399 1.00 0.00 O ATOM 695 CB CYS A 45 1.801 -1.109 8.235 1.00 0.00 C ATOM 696 SG CYS A 45 2.758 -0.578 6.789 1.00 0.00 S ATOM 0 H CYS A 45 0.907 -2.004 10.361 1.00 0.00 H new ATOM 0 HA CYS A 45 3.203 -2.657 8.807 1.00 0.00 H new ATOM 0 HB2 CYS A 45 1.015 -1.798 7.927 1.00 0.00 H new ATOM 0 HB3 CYS A 45 1.311 -0.250 8.692 1.00 0.00 H new ATOM 701 N ARG A 46 3.433 0.243 10.393 1.00 0.00 N ATOM 702 CA ARG A 46 4.450 1.242 10.832 1.00 0.00 C ATOM 703 C ARG A 46 5.369 0.629 11.897 1.00 0.00 C ATOM 704 O ARG A 46 6.544 0.933 11.954 1.00 0.00 O ATOM 705 CB ARG A 46 3.733 2.476 11.410 1.00 0.00 C ATOM 706 CG ARG A 46 4.674 3.710 11.445 1.00 0.00 C ATOM 707 CD ARG A 46 5.371 3.821 12.810 1.00 0.00 C ATOM 708 NE ARG A 46 4.352 3.834 13.915 1.00 0.00 N ATOM 709 CZ ARG A 46 3.407 4.736 13.972 1.00 0.00 C ATOM 710 NH1 ARG A 46 2.471 4.635 14.875 1.00 0.00 N ATOM 711 NH2 ARG A 46 3.420 5.764 13.169 1.00 0.00 N ATOM 0 H ARG A 46 2.474 0.445 10.676 1.00 0.00 H new ATOM 0 HA ARG A 46 5.056 1.538 9.976 1.00 0.00 H new ATOM 0 HB2 ARG A 46 2.854 2.704 10.808 1.00 0.00 H new ATOM 0 HB3 ARG A 46 3.381 2.256 12.418 1.00 0.00 H new ATOM 0 HG2 ARG A 46 5.421 3.627 10.655 1.00 0.00 H new ATOM 0 HG3 ARG A 46 4.101 4.616 11.248 1.00 0.00 H new ATOM 0 HD2 ARG A 46 6.055 2.983 12.946 1.00 0.00 H new ATOM 0 HD3 ARG A 46 5.970 4.731 12.847 1.00 0.00 H new ATOM 0 HE ARG A 46 4.399 3.119 14.641 1.00 0.00 H new ATOM 0 HH11 ARG A 46 2.479 3.855 15.532 1.00 0.00 H new ATOM 0 HH12 ARG A 46 1.732 5.336 14.924 1.00 0.00 H new ATOM 0 HH21 ARG A 46 4.172 5.870 12.488 1.00 0.00 H new ATOM 0 HH22 ARG A 46 2.678 6.462 13.222 1.00 0.00 H new ATOM 725 N SER A 47 4.849 -0.231 12.743 1.00 0.00 N ATOM 726 CA SER A 47 5.700 -0.858 13.809 1.00 0.00 C ATOM 727 C SER A 47 5.407 -2.354 13.874 1.00 0.00 C ATOM 728 O SER A 47 4.299 -2.783 13.656 1.00 0.00 O ATOM 729 CB SER A 47 5.373 -0.218 15.158 1.00 0.00 C ATOM 730 OG SER A 47 5.635 1.178 15.092 1.00 0.00 O ATOM 0 H SER A 47 3.873 -0.526 12.742 1.00 0.00 H new ATOM 0 HA SER A 47 6.753 -0.702 13.576 1.00 0.00 H new ATOM 0 HB2 SER A 47 4.327 -0.392 15.412 1.00 0.00 H new ATOM 0 HB3 SER A 47 5.972 -0.675 15.945 1.00 0.00 H new ATOM 0 HG SER A 47 5.425 1.591 15.955 1.00 0.00 H new ATOM 736 N ILE A 48 6.391 -3.156 14.173 1.00 0.00 N ATOM 737 CA ILE A 48 6.150 -4.624 14.240 1.00 0.00 C ATOM 738 C ILE A 48 5.257 -4.946 15.440 1.00 0.00 C ATOM 739 O ILE A 48 5.713 -5.023 16.564 1.00 0.00 O ATOM 740 CB ILE A 48 7.485 -5.355 14.390 1.00 0.00 C ATOM 741 CG1 ILE A 48 8.497 -4.781 13.395 1.00 0.00 C ATOM 742 CG2 ILE A 48 7.286 -6.845 14.107 1.00 0.00 C ATOM 743 CD1 ILE A 48 9.823 -5.531 13.530 1.00 0.00 C ATOM 0 H ILE A 48 7.347 -2.860 14.373 1.00 0.00 H new ATOM 0 HA ILE A 48 5.657 -4.949 13.324 1.00 0.00 H new ATOM 0 HB ILE A 48 7.857 -5.223 15.406 1.00 0.00 H new ATOM 0 HG12 ILE A 48 8.116 -4.873 12.378 1.00 0.00 H new ATOM 0 HG13 ILE A 48 8.647 -3.718 13.584 1.00 0.00 H new ATOM 0 HG21 ILE A 48 8.237 -7.366 14.214 1.00 0.00 H new ATOM 0 HG22 ILE A 48 6.566 -7.257 14.814 1.00 0.00 H new ATOM 0 HG23 ILE A 48 6.913 -6.976 13.091 1.00 0.00 H new ATOM 0 HD11 ILE A 48 10.545 -5.124 12.822 1.00 0.00 H new ATOM 0 HD12 ILE A 48 10.205 -5.416 14.544 1.00 0.00 H new ATOM 0 HD13 ILE A 48 9.666 -6.589 13.320 1.00 0.00 H new ATOM 755 N CYS A 49 3.985 -5.139 15.208 1.00 0.00 N ATOM 756 CA CYS A 49 3.059 -5.462 16.331 1.00 0.00 C ATOM 757 C CYS A 49 3.117 -6.966 16.611 1.00 0.00 C ATOM 758 O CYS A 49 3.163 -7.774 15.704 1.00 0.00 O ATOM 759 CB CYS A 49 1.632 -5.056 15.950 1.00 0.00 C ATOM 760 SG CYS A 49 1.044 -6.093 14.586 1.00 0.00 S ATOM 0 H CYS A 49 3.548 -5.087 14.288 1.00 0.00 H new ATOM 0 HA CYS A 49 3.357 -4.915 17.226 1.00 0.00 H new ATOM 0 HB2 CYS A 49 0.972 -5.162 16.811 1.00 0.00 H new ATOM 0 HB3 CYS A 49 1.608 -4.006 15.658 1.00 0.00 H new ATOM 765 N SER A 50 3.129 -7.347 17.858 1.00 0.00 N ATOM 766 CA SER A 50 3.201 -8.798 18.196 1.00 0.00 C ATOM 767 C SER A 50 1.890 -9.493 17.820 1.00 0.00 C ATOM 768 O SER A 50 0.861 -8.865 17.667 1.00 0.00 O ATOM 769 CB SER A 50 3.443 -8.957 19.696 1.00 0.00 C ATOM 770 OG SER A 50 4.470 -8.063 20.105 1.00 0.00 O ATOM 0 H SER A 50 3.092 -6.717 18.659 1.00 0.00 H new ATOM 0 HA SER A 50 4.019 -9.253 17.637 1.00 0.00 H new ATOM 0 HB2 SER A 50 2.526 -8.751 20.248 1.00 0.00 H new ATOM 0 HB3 SER A 50 3.728 -9.984 19.923 1.00 0.00 H new ATOM 0 HG SER A 50 4.626 -8.162 21.067 1.00 0.00 H new ATOM 776 N LEU A 51 1.925 -10.791 17.678 1.00 0.00 N ATOM 777 CA LEU A 51 0.687 -11.540 17.322 1.00 0.00 C ATOM 778 C LEU A 51 -0.414 -11.190 18.320 1.00 0.00 C ATOM 779 O LEU A 51 -1.580 -11.151 17.983 1.00 0.00 O ATOM 780 CB LEU A 51 0.964 -13.044 17.382 1.00 0.00 C ATOM 781 CG LEU A 51 2.220 -13.375 16.570 1.00 0.00 C ATOM 782 CD1 LEU A 51 2.497 -14.877 16.661 1.00 0.00 C ATOM 783 CD2 LEU A 51 2.008 -12.978 15.102 1.00 0.00 C ATOM 0 H LEU A 51 2.760 -11.365 17.794 1.00 0.00 H new ATOM 0 HA LEU A 51 0.373 -11.269 16.314 1.00 0.00 H new ATOM 0 HB2 LEU A 51 1.097 -13.357 18.418 1.00 0.00 H new ATOM 0 HB3 LEU A 51 0.110 -13.596 16.989 1.00 0.00 H new ATOM 0 HG LEU A 51 3.069 -12.821 16.970 1.00 0.00 H new ATOM 0 HD11 LEU A 51 3.390 -15.118 16.085 1.00 0.00 H new ATOM 0 HD12 LEU A 51 2.652 -15.156 17.703 1.00 0.00 H new ATOM 0 HD13 LEU A 51 1.647 -15.429 16.260 1.00 0.00 H new ATOM 0 HD21 LEU A 51 2.904 -13.215 14.528 1.00 0.00 H new ATOM 0 HD22 LEU A 51 1.160 -13.529 14.695 1.00 0.00 H new ATOM 0 HD23 LEU A 51 1.810 -11.908 15.039 1.00 0.00 H new ATOM 795 N TYR A 52 -0.054 -10.933 19.547 1.00 0.00 N ATOM 796 CA TYR A 52 -1.082 -10.583 20.567 1.00 0.00 C ATOM 797 C TYR A 52 -1.988 -9.482 20.004 1.00 0.00 C ATOM 798 O TYR A 52 -3.199 -9.581 20.039 1.00 0.00 O ATOM 799 CB TYR A 52 -0.383 -10.088 21.843 1.00 0.00 C ATOM 800 CG TYR A 52 -1.288 -10.285 23.037 1.00 0.00 C ATOM 801 CD1 TYR A 52 -2.320 -9.377 23.280 1.00 0.00 C ATOM 802 CD2 TYR A 52 -1.094 -11.373 23.898 1.00 0.00 C ATOM 803 CE1 TYR A 52 -3.164 -9.552 24.383 1.00 0.00 C ATOM 804 CE2 TYR A 52 -1.937 -11.549 25.003 1.00 0.00 C ATOM 805 CZ TYR A 52 -2.972 -10.638 25.245 1.00 0.00 C ATOM 806 OH TYR A 52 -3.803 -10.811 26.333 1.00 0.00 O ATOM 0 H TYR A 52 0.907 -10.950 19.887 1.00 0.00 H new ATOM 0 HA TYR A 52 -1.684 -11.459 20.808 1.00 0.00 H new ATOM 0 HB2 TYR A 52 0.551 -10.631 21.990 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -0.126 -9.034 21.741 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -2.468 -8.538 22.616 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -0.295 -12.075 23.710 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -3.963 -8.849 24.569 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -1.788 -12.387 25.668 1.00 0.00 H new ATOM 0 HH TYR A 52 -3.533 -11.613 26.826 1.00 0.00 H new ATOM 816 N GLN A 53 -1.407 -8.439 19.478 1.00 0.00 N ATOM 817 CA GLN A 53 -2.228 -7.337 18.902 1.00 0.00 C ATOM 818 C GLN A 53 -3.031 -7.877 17.722 1.00 0.00 C ATOM 819 O GLN A 53 -4.233 -7.723 17.653 1.00 0.00 O ATOM 820 CB GLN A 53 -1.313 -6.218 18.412 1.00 0.00 C ATOM 821 CG GLN A 53 -0.521 -5.644 19.588 1.00 0.00 C ATOM 822 CD GLN A 53 0.092 -4.304 19.179 1.00 0.00 C ATOM 823 OE1 GLN A 53 -0.548 -3.508 18.522 1.00 0.00 O ATOM 824 NE2 GLN A 53 1.314 -4.019 19.537 1.00 0.00 N ATOM 0 H GLN A 53 -0.398 -8.302 19.422 1.00 0.00 H new ATOM 0 HA GLN A 53 -2.902 -6.948 19.666 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -0.630 -6.600 17.654 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -1.904 -5.432 17.942 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -1.174 -5.510 20.450 1.00 0.00 H new ATOM 0 HG3 GLN A 53 0.263 -6.339 19.887 1.00 0.00 H new ATOM 0 HE21 GLN A 53 1.853 -4.687 20.089 1.00 0.00 H new ATOM 0 HE22 GLN A 53 1.731 -3.129 19.265 1.00 0.00 H new ATOM 833 N LEU A 54 -2.374 -8.511 16.789 1.00 0.00 N ATOM 834 CA LEU A 54 -3.104 -9.062 15.618 1.00 0.00 C ATOM 835 C LEU A 54 -4.215 -9.970 16.119 1.00 0.00 C ATOM 836 O LEU A 54 -5.289 -10.042 15.556 1.00 0.00 O ATOM 837 CB LEU A 54 -2.146 -9.853 14.745 1.00 0.00 C ATOM 838 CG LEU A 54 -1.071 -8.914 14.202 1.00 0.00 C ATOM 839 CD1 LEU A 54 -0.049 -9.730 13.402 1.00 0.00 C ATOM 840 CD2 LEU A 54 -1.708 -7.838 13.299 1.00 0.00 C ATOM 0 H LEU A 54 -1.366 -8.670 16.789 1.00 0.00 H new ATOM 0 HA LEU A 54 -3.529 -8.250 15.028 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -1.687 -10.656 15.322 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -2.687 -10.321 13.922 1.00 0.00 H new ATOM 0 HG LEU A 54 -0.573 -8.416 15.034 1.00 0.00 H new ATOM 0 HD11 LEU A 54 0.722 -9.065 13.011 1.00 0.00 H new ATOM 0 HD12 LEU A 54 0.410 -10.476 14.051 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -0.551 -10.230 12.574 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -0.931 -7.175 12.919 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -2.216 -8.319 12.463 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -2.428 -7.258 13.876 1.00 0.00 H new ATOM 852 N GLU A 55 -3.955 -10.657 17.188 1.00 0.00 N ATOM 853 CA GLU A 55 -4.977 -11.568 17.767 1.00 0.00 C ATOM 854 C GLU A 55 -6.072 -10.737 18.441 1.00 0.00 C ATOM 855 O GLU A 55 -7.084 -11.251 18.873 1.00 0.00 O ATOM 856 CB GLU A 55 -4.317 -12.484 18.801 1.00 0.00 C ATOM 857 CG GLU A 55 -5.189 -13.722 19.035 1.00 0.00 C ATOM 858 CD GLU A 55 -4.712 -14.453 20.292 1.00 0.00 C ATOM 859 OE1 GLU A 55 -5.377 -14.337 21.308 1.00 0.00 O ATOM 860 OE2 GLU A 55 -3.691 -15.115 20.216 1.00 0.00 O ATOM 0 H GLU A 55 -3.069 -10.628 17.693 1.00 0.00 H new ATOM 0 HA GLU A 55 -5.417 -12.175 16.976 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -3.329 -12.785 18.454 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -4.176 -11.946 19.738 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -6.233 -13.429 19.146 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -5.135 -14.386 18.173 1.00 0.00 H new ATOM 867 N ASN A 56 -5.856 -9.458 18.559 1.00 0.00 N ATOM 868 CA ASN A 56 -6.860 -8.585 19.235 1.00 0.00 C ATOM 869 C ASN A 56 -8.012 -8.237 18.284 1.00 0.00 C ATOM 870 O ASN A 56 -9.085 -7.862 18.715 1.00 0.00 O ATOM 871 CB ASN A 56 -6.161 -7.295 19.681 1.00 0.00 C ATOM 872 CG ASN A 56 -6.983 -6.605 20.770 1.00 0.00 C ATOM 873 OD1 ASN A 56 -8.196 -6.580 20.711 1.00 0.00 O ATOM 874 ND2 ASN A 56 -6.364 -6.040 21.771 1.00 0.00 N ATOM 0 H ASN A 56 -5.025 -8.976 18.216 1.00 0.00 H new ATOM 0 HA ASN A 56 -7.274 -9.115 20.093 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -5.163 -7.523 20.056 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -6.036 -6.626 18.829 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -6.899 -5.577 22.505 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -5.345 -6.062 21.819 1.00 0.00 H new ATOM 881 N TYR A 57 -7.795 -8.331 17.000 1.00 0.00 N ATOM 882 CA TYR A 57 -8.868 -7.977 16.018 1.00 0.00 C ATOM 883 C TYR A 57 -9.551 -9.242 15.492 1.00 0.00 C ATOM 884 O TYR A 57 -10.526 -9.174 14.770 1.00 0.00 O ATOM 885 CB TYR A 57 -8.218 -7.216 14.864 1.00 0.00 C ATOM 886 CG TYR A 57 -7.180 -6.277 15.432 1.00 0.00 C ATOM 887 CD1 TYR A 57 -7.551 -5.032 15.950 1.00 0.00 C ATOM 888 CD2 TYR A 57 -5.845 -6.665 15.441 1.00 0.00 C ATOM 889 CE1 TYR A 57 -6.577 -4.175 16.475 1.00 0.00 C ATOM 890 CE2 TYR A 57 -4.866 -5.813 15.966 1.00 0.00 C ATOM 891 CZ TYR A 57 -5.232 -4.566 16.485 1.00 0.00 C ATOM 892 OH TYR A 57 -4.270 -3.723 17.003 1.00 0.00 O ATOM 0 H TYR A 57 -6.916 -8.639 16.584 1.00 0.00 H new ATOM 0 HA TYR A 57 -9.627 -7.361 16.501 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -7.756 -7.912 14.164 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -8.970 -6.657 14.308 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -8.589 -4.732 15.945 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -5.562 -7.628 15.041 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -6.862 -3.212 16.872 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -3.830 -6.118 15.970 1.00 0.00 H new ATOM 0 HH TYR A 57 -3.390 -4.149 16.933 1.00 0.00 H new ATOM 902 N CYS A 58 -9.053 -10.392 15.843 1.00 0.00 N ATOM 903 CA CYS A 58 -9.680 -11.648 15.360 1.00 0.00 C ATOM 904 C CYS A 58 -11.119 -11.725 15.862 1.00 0.00 C ATOM 905 O CYS A 58 -11.382 -12.124 16.979 1.00 0.00 O ATOM 906 CB CYS A 58 -8.878 -12.843 15.869 1.00 0.00 C ATOM 907 SG CYS A 58 -7.202 -12.756 15.195 1.00 0.00 S ATOM 0 H CYS A 58 -8.238 -10.516 16.444 1.00 0.00 H new ATOM 0 HA CYS A 58 -9.685 -11.662 14.270 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -8.846 -12.839 16.959 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -9.357 -13.774 15.567 1.00 0.00 H new ATOM 912 N GLY A 59 -12.052 -11.340 15.038 1.00 0.00 N ATOM 913 CA GLY A 59 -13.483 -11.383 15.451 1.00 0.00 C ATOM 914 C GLY A 59 -14.351 -10.776 14.349 1.00 0.00 C ATOM 915 O GLY A 59 -13.948 -10.845 13.199 1.00 0.00 O ATOM 916 OXT GLY A 59 -15.404 -10.251 14.672 1.00 0.00 O ATOM 0 H GLY A 59 -11.885 -10.996 14.092 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -13.786 -12.412 15.642 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -13.621 -10.832 16.382 1.00 0.00 H new