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= -9.36! C(o=-15!,f=-5.8!) USER MOD Set 1.2: A 53 GLN : amide:sc= -5.83! K(o=-15!,f=-3.2) USER MOD Single : A 9 SER OG : rot 180:sc= 0.00124 USER MOD Single : A 10 HIS : no HD1:sc= -0.561 K(o=-0.56,f=-1.1) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 SER OG : rot 180:sc= 0 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= -0.741 X(o=-0.74,f=-0.61!) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 87 N LEU A 6 3.827 -5.746 8.797 1.00 0.00 N ATOM 88 CA LEU A 6 2.680 -6.231 7.974 1.00 0.00 C ATOM 89 C LEU A 6 2.003 -5.037 7.291 1.00 0.00 C ATOM 90 O LEU A 6 1.434 -4.190 7.946 1.00 0.00 O ATOM 91 CB LEU A 6 1.662 -6.902 8.911 1.00 0.00 C ATOM 92 CG LEU A 6 1.872 -8.426 8.986 1.00 0.00 C ATOM 93 CD1 LEU A 6 3.359 -8.761 9.186 1.00 0.00 C ATOM 94 CD2 LEU A 6 1.068 -8.978 10.166 1.00 0.00 C ATOM 0 HA LEU A 6 3.033 -6.934 7.220 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.749 -6.473 9.909 1.00 0.00 H new ATOM 0 HB3 LEU A 6 0.652 -6.691 8.561 1.00 0.00 H new ATOM 0 HG LEU A 6 1.537 -8.877 8.052 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.485 -9.843 9.236 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.936 -8.367 8.350 1.00 0.00 H new ATOM 0 HD13 LEU A 6 3.712 -8.311 10.114 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.209 -10.057 10.229 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.411 -8.512 11.090 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.010 -8.758 10.020 1.00 0.00 H new ATOM 106 N CYS A 7 2.030 -4.980 5.983 1.00 0.00 N ATOM 107 CA CYS A 7 1.368 -3.851 5.260 1.00 0.00 C ATOM 108 C CYS A 7 0.457 -4.398 4.162 1.00 0.00 C ATOM 109 O CYS A 7 0.873 -5.145 3.299 1.00 0.00 O ATOM 110 CB CYS A 7 2.444 -2.958 4.649 1.00 0.00 C ATOM 111 SG CYS A 7 3.554 -2.390 5.961 1.00 0.00 S ATOM 0 H CYS A 7 2.483 -5.669 5.383 1.00 0.00 H new ATOM 0 HA CYS A 7 0.763 -3.272 5.957 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.005 -3.508 3.893 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.986 -2.105 4.148 1.00 0.00 H new ATOM 116 N GLY A 8 -0.789 -4.012 4.194 1.00 0.00 N ATOM 117 CA GLY A 8 -1.760 -4.475 3.164 1.00 0.00 C ATOM 118 C GLY A 8 -1.950 -5.992 3.233 1.00 0.00 C ATOM 119 O GLY A 8 -2.068 -6.568 4.295 1.00 0.00 O ATOM 0 H GLY A 8 -1.180 -3.387 4.899 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.718 -3.978 3.313 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.406 -4.194 2.172 1.00 0.00 H new ATOM 123 N SER A 9 -2.003 -6.634 2.096 1.00 0.00 N ATOM 124 CA SER A 9 -2.209 -8.112 2.062 1.00 0.00 C ATOM 125 C SER A 9 -1.360 -8.800 3.132 1.00 0.00 C ATOM 126 O SER A 9 -1.765 -9.785 3.714 1.00 0.00 O ATOM 127 CB SER A 9 -1.819 -8.645 0.683 1.00 0.00 C ATOM 128 OG SER A 9 -2.545 -7.939 -0.315 1.00 0.00 O ATOM 0 H SER A 9 -1.911 -6.193 1.181 1.00 0.00 H new ATOM 0 HA SER A 9 -3.259 -8.324 2.261 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.747 -8.525 0.523 1.00 0.00 H new ATOM 0 HB3 SER A 9 -2.033 -9.712 0.619 1.00 0.00 H new ATOM 0 HG SER A 9 -2.296 -8.277 -1.201 1.00 0.00 H new ATOM 134 N HIS A 10 -0.189 -8.297 3.403 1.00 0.00 N ATOM 135 CA HIS A 10 0.662 -8.941 4.438 1.00 0.00 C ATOM 136 C HIS A 10 -0.096 -8.958 5.766 1.00 0.00 C ATOM 137 O HIS A 10 0.027 -9.876 6.552 1.00 0.00 O ATOM 138 CB HIS A 10 1.962 -8.149 4.591 1.00 0.00 C ATOM 139 CG HIS A 10 3.006 -9.000 5.262 1.00 0.00 C ATOM 140 ND1 HIS A 10 2.764 -10.316 5.630 1.00 0.00 N ATOM 141 CD2 HIS A 10 4.303 -8.738 5.633 1.00 0.00 C ATOM 142 CE1 HIS A 10 3.889 -10.794 6.193 1.00 0.00 C ATOM 143 NE2 HIS A 10 4.852 -9.872 6.217 1.00 0.00 N ATOM 0 H HIS A 10 0.213 -7.473 2.955 1.00 0.00 H new ATOM 0 HA HIS A 10 0.899 -9.963 4.142 1.00 0.00 H new ATOM 0 HB2 HIS A 10 2.318 -7.826 3.613 1.00 0.00 H new ATOM 0 HB3 HIS A 10 1.782 -7.249 5.178 1.00 0.00 H new ATOM 0 HD2 HIS A 10 4.815 -7.798 5.492 1.00 0.00 H new ATOM 0 HE1 HIS A 10 3.998 -11.798 6.577 1.00 0.00 H new ATOM 0 HE2 HIS A 10 5.796 -9.978 6.588 1.00 0.00 H new ATOM 151 N LEU A 11 -0.881 -7.948 6.018 1.00 0.00 N ATOM 152 CA LEU A 11 -1.650 -7.904 7.290 1.00 0.00 C ATOM 153 C LEU A 11 -2.771 -8.933 7.217 1.00 0.00 C ATOM 154 O LEU A 11 -2.895 -9.794 8.066 1.00 0.00 O ATOM 155 CB LEU A 11 -2.218 -6.486 7.484 1.00 0.00 C ATOM 156 CG LEU A 11 -2.962 -6.329 8.829 1.00 0.00 C ATOM 157 CD1 LEU A 11 -2.215 -7.013 9.995 1.00 0.00 C ATOM 158 CD2 LEU A 11 -3.145 -4.832 9.155 1.00 0.00 C ATOM 0 H LEU A 11 -1.023 -7.151 5.397 1.00 0.00 H new ATOM 0 HA LEU A 11 -1.008 -8.140 8.139 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.405 -5.762 7.435 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.900 -6.255 6.665 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.931 -6.816 8.719 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.777 -6.875 10.918 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.114 -8.078 9.787 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.225 -6.569 10.103 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.670 -4.728 10.104 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -2.168 -4.353 9.226 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.726 -4.356 8.365 1.00 0.00 H new ATOM 170 N VAL A 12 -3.570 -8.873 6.195 1.00 0.00 N ATOM 171 CA VAL A 12 -4.660 -9.871 6.054 1.00 0.00 C ATOM 172 C VAL A 12 -4.033 -11.259 6.054 1.00 0.00 C ATOM 173 O VAL A 12 -4.345 -12.097 6.877 1.00 0.00 O ATOM 174 CB VAL A 12 -5.390 -9.629 4.723 1.00 0.00 C ATOM 175 CG1 VAL A 12 -6.417 -10.762 4.405 1.00 0.00 C ATOM 176 CG2 VAL A 12 -6.103 -8.276 4.808 1.00 0.00 C ATOM 0 H VAL A 12 -3.516 -8.177 5.451 1.00 0.00 H new ATOM 0 HA VAL A 12 -5.373 -9.784 6.874 1.00 0.00 H new ATOM 0 HB VAL A 12 -4.659 -9.630 3.914 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.910 -10.551 3.456 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.896 -11.717 4.339 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -7.163 -10.810 5.198 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -6.629 -8.082 3.873 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -6.819 -8.293 5.630 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -5.370 -7.489 4.982 1.00 0.00 H new ATOM 186 N GLU A 13 -3.158 -11.507 5.124 1.00 0.00 N ATOM 187 CA GLU A 13 -2.507 -12.841 5.045 1.00 0.00 C ATOM 188 C GLU A 13 -2.060 -13.284 6.434 1.00 0.00 C ATOM 189 O GLU A 13 -1.994 -14.456 6.718 1.00 0.00 O ATOM 190 CB GLU A 13 -1.293 -12.763 4.119 1.00 0.00 C ATOM 191 CG GLU A 13 -1.765 -12.488 2.689 1.00 0.00 C ATOM 192 CD GLU A 13 -0.595 -11.967 1.851 1.00 0.00 C ATOM 193 OE1 GLU A 13 -0.222 -12.642 0.905 1.00 0.00 O ATOM 194 OE2 GLU A 13 -0.093 -10.902 2.169 1.00 0.00 O ATOM 0 H GLU A 13 -2.864 -10.839 4.411 1.00 0.00 H new ATOM 0 HA GLU A 13 -3.221 -13.564 4.651 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -0.619 -11.973 4.450 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -0.732 -13.697 4.156 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -2.165 -13.400 2.246 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -2.573 -11.757 2.697 1.00 0.00 H new ATOM 201 N ALA A 14 -1.751 -12.359 7.304 1.00 0.00 N ATOM 202 CA ALA A 14 -1.310 -12.747 8.674 1.00 0.00 C ATOM 203 C ALA A 14 -2.536 -12.929 9.576 1.00 0.00 C ATOM 204 O ALA A 14 -2.778 -14.001 10.093 1.00 0.00 O ATOM 205 CB ALA A 14 -0.416 -11.640 9.229 1.00 0.00 C ATOM 0 H ALA A 14 -1.785 -11.355 7.125 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.757 -13.686 8.639 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -0.084 -11.909 10.232 1.00 0.00 H new ATOM 0 HB2 ALA A 14 0.452 -11.514 8.581 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.976 -10.706 9.270 1.00 0.00 H new ATOM 211 N LEU A 15 -3.310 -11.892 9.771 1.00 0.00 N ATOM 212 CA LEU A 15 -4.518 -12.013 10.643 1.00 0.00 C ATOM 213 C LEU A 15 -5.286 -13.283 10.274 1.00 0.00 C ATOM 214 O LEU A 15 -5.867 -13.941 11.114 1.00 0.00 O ATOM 215 CB LEU A 15 -5.436 -10.802 10.431 1.00 0.00 C ATOM 216 CG LEU A 15 -4.866 -9.562 11.157 1.00 0.00 C ATOM 217 CD1 LEU A 15 -5.350 -8.274 10.474 1.00 0.00 C ATOM 218 CD2 LEU A 15 -5.341 -9.553 12.617 1.00 0.00 C ATOM 0 H LEU A 15 -3.159 -10.969 9.365 1.00 0.00 H new ATOM 0 HA LEU A 15 -4.202 -12.056 11.685 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -5.535 -10.594 9.366 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -6.435 -11.024 10.806 1.00 0.00 H new ATOM 0 HG LEU A 15 -3.778 -9.608 11.117 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -4.941 -7.409 10.996 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -5.015 -8.264 9.437 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -6.439 -8.234 10.503 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.937 -8.678 13.126 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.430 -9.519 12.645 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.993 -10.456 13.118 1.00 0.00 H new ATOM 230 N TYR A 16 -5.291 -13.623 9.018 1.00 0.00 N ATOM 231 CA TYR A 16 -6.017 -14.840 8.573 1.00 0.00 C ATOM 232 C TYR A 16 -5.544 -16.037 9.414 1.00 0.00 C ATOM 233 O TYR A 16 -6.328 -16.874 9.815 1.00 0.00 O ATOM 234 CB TYR A 16 -5.725 -15.037 7.071 1.00 0.00 C ATOM 235 CG TYR A 16 -5.727 -16.506 6.690 1.00 0.00 C ATOM 236 CD1 TYR A 16 -4.666 -17.036 5.943 1.00 0.00 C ATOM 237 CD2 TYR A 16 -6.785 -17.332 7.085 1.00 0.00 C ATOM 238 CE1 TYR A 16 -4.665 -18.389 5.591 1.00 0.00 C ATOM 239 CE2 TYR A 16 -6.783 -18.687 6.732 1.00 0.00 C ATOM 240 CZ TYR A 16 -5.723 -19.216 5.985 1.00 0.00 C ATOM 241 OH TYR A 16 -5.722 -20.551 5.638 1.00 0.00 O ATOM 0 H TYR A 16 -4.820 -13.106 8.276 1.00 0.00 H new ATOM 0 HA TYR A 16 -7.094 -14.745 8.712 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -6.473 -14.507 6.482 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -4.757 -14.598 6.827 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -3.849 -16.399 5.639 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -7.602 -16.925 7.662 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -3.847 -18.796 5.015 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -7.600 -19.325 7.036 1.00 0.00 H new ATOM 0 HH TYR A 16 -6.528 -20.981 5.991 1.00 0.00 H new ATOM 251 N LEU A 17 -4.271 -16.117 9.689 1.00 0.00 N ATOM 252 CA LEU A 17 -3.753 -17.249 10.509 1.00 0.00 C ATOM 253 C LEU A 17 -4.035 -16.959 11.981 1.00 0.00 C ATOM 254 O LEU A 17 -4.583 -17.772 12.698 1.00 0.00 O ATOM 255 CB LEU A 17 -2.237 -17.382 10.322 1.00 0.00 C ATOM 256 CG LEU A 17 -1.904 -17.915 8.913 1.00 0.00 C ATOM 257 CD1 LEU A 17 -1.890 -16.763 7.907 1.00 0.00 C ATOM 258 CD2 LEU A 17 -0.518 -18.566 8.928 1.00 0.00 C ATOM 0 H LEU A 17 -3.566 -15.447 9.381 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.241 -18.172 10.196 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.761 -16.413 10.471 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.831 -18.056 11.076 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.661 -18.645 8.625 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.654 -17.149 6.915 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -2.870 -16.286 7.887 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.136 -16.032 8.201 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.282 -18.943 7.933 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.228 -17.828 9.223 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.512 -19.392 9.639 1.00 0.00 H new ATOM 270 N VAL A 18 -3.658 -15.796 12.429 1.00 0.00 N ATOM 271 CA VAL A 18 -3.891 -15.423 13.852 1.00 0.00 C ATOM 272 C VAL A 18 -5.352 -15.701 14.212 1.00 0.00 C ATOM 273 O VAL A 18 -5.653 -16.369 15.181 1.00 0.00 O ATOM 274 CB VAL A 18 -3.610 -13.927 14.024 1.00 0.00 C ATOM 275 CG1 VAL A 18 -3.632 -13.557 15.501 1.00 0.00 C ATOM 276 CG2 VAL A 18 -2.236 -13.580 13.438 1.00 0.00 C ATOM 0 H VAL A 18 -3.195 -15.082 11.867 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.235 -16.004 14.500 1.00 0.00 H new ATOM 0 HB VAL A 18 -4.382 -13.366 13.498 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -3.431 -12.491 15.612 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.612 -13.787 15.919 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -2.869 -14.127 16.030 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -2.045 -12.514 13.565 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -1.465 -14.151 13.955 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -2.220 -13.828 12.377 1.00 0.00 H new ATOM 286 N CYS A 19 -6.256 -15.175 13.439 1.00 0.00 N ATOM 287 CA CYS A 19 -7.706 -15.375 13.715 1.00 0.00 C ATOM 288 C CYS A 19 -8.161 -16.751 13.229 1.00 0.00 C ATOM 289 O CYS A 19 -9.162 -17.274 13.679 1.00 0.00 O ATOM 290 CB CYS A 19 -8.481 -14.286 12.976 1.00 0.00 C ATOM 291 SG CYS A 19 -7.577 -12.740 13.157 1.00 0.00 S ATOM 0 H CYS A 19 -6.051 -14.607 12.617 1.00 0.00 H new ATOM 0 HA CYS A 19 -7.889 -15.318 14.788 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -8.589 -14.543 11.922 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -9.487 -14.190 13.385 1.00 0.00 H new ATOM 296 N GLY A 20 -7.451 -17.341 12.308 1.00 0.00 N ATOM 297 CA GLY A 20 -7.873 -18.676 11.800 1.00 0.00 C ATOM 298 C GLY A 20 -9.341 -18.600 11.384 1.00 0.00 C ATOM 299 O GLY A 20 -9.699 -17.886 10.468 1.00 0.00 O ATOM 0 H GLY A 20 -6.603 -16.960 11.888 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -7.255 -18.970 10.952 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -7.738 -19.434 12.572 1.00 0.00 H new ATOM 303 N GLU A 21 -10.200 -19.320 12.053 1.00 0.00 N ATOM 304 CA GLU A 21 -11.647 -19.275 11.698 1.00 0.00 C ATOM 305 C GLU A 21 -12.309 -18.090 12.404 1.00 0.00 C ATOM 306 O GLU A 21 -13.342 -17.607 11.987 1.00 0.00 O ATOM 307 CB GLU A 21 -12.324 -20.577 12.133 1.00 0.00 C ATOM 308 CG GLU A 21 -11.733 -21.748 11.345 1.00 0.00 C ATOM 309 CD GLU A 21 -12.240 -23.067 11.930 1.00 0.00 C ATOM 310 OE1 GLU A 21 -13.060 -23.702 11.287 1.00 0.00 O ATOM 311 OE2 GLU A 21 -11.800 -23.421 13.012 1.00 0.00 O ATOM 0 H GLU A 21 -9.962 -19.937 12.830 1.00 0.00 H new ATOM 0 HA GLU A 21 -11.752 -19.158 10.619 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -12.180 -20.735 13.202 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -13.399 -20.515 11.962 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -12.015 -21.672 10.295 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -10.644 -21.715 11.386 1.00 0.00 H new ATOM 318 N ARG A 22 -11.722 -17.614 13.467 1.00 0.00 N ATOM 319 CA ARG A 22 -12.322 -16.458 14.191 1.00 0.00 C ATOM 320 C ARG A 22 -12.531 -15.303 13.209 1.00 0.00 C ATOM 321 O ARG A 22 -13.527 -14.608 13.254 1.00 0.00 O ATOM 322 CB ARG A 22 -11.376 -16.012 15.313 1.00 0.00 C ATOM 323 CG ARG A 22 -11.117 -17.179 16.285 1.00 0.00 C ATOM 324 CD ARG A 22 -12.236 -17.256 17.330 1.00 0.00 C ATOM 325 NE ARG A 22 -12.319 -15.960 18.063 1.00 0.00 N ATOM 326 CZ ARG A 22 -13.368 -15.685 18.790 1.00 0.00 C ATOM 327 NH1 ARG A 22 -13.445 -14.541 19.415 1.00 0.00 N ATOM 328 NH2 ARG A 22 -14.336 -16.553 18.894 1.00 0.00 N ATOM 0 H ARG A 22 -10.855 -17.974 13.865 1.00 0.00 H new ATOM 0 HA ARG A 22 -13.280 -16.751 14.621 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -10.433 -15.667 14.888 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -11.810 -15.170 15.852 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -11.061 -18.117 15.732 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -10.156 -17.043 16.780 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -13.187 -17.474 16.845 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -12.041 -18.070 18.029 1.00 0.00 H new ATOM 0 HE ARG A 22 -11.555 -15.287 17.996 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -12.686 -13.864 19.335 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -14.264 -14.324 19.983 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -14.274 -17.447 18.407 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -15.155 -16.338 19.462 1.00 0.00 H new ATOM 342 N GLY A 23 -11.603 -15.101 12.312 1.00 0.00 N ATOM 343 CA GLY A 23 -11.751 -13.999 11.315 1.00 0.00 C ATOM 344 C GLY A 23 -11.493 -12.639 11.977 1.00 0.00 C ATOM 345 O GLY A 23 -11.569 -12.498 13.177 1.00 0.00 O ATOM 0 H GLY A 23 -10.748 -15.651 12.226 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -11.052 -14.148 10.492 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -12.754 -14.018 10.889 1.00 0.00 H new ATOM 349 N PHE A 24 -11.205 -11.637 11.184 1.00 0.00 N ATOM 350 CA PHE A 24 -10.953 -10.260 11.721 1.00 0.00 C ATOM 351 C PHE A 24 -11.645 -9.268 10.785 1.00 0.00 C ATOM 352 O PHE A 24 -12.167 -9.654 9.758 1.00 0.00 O ATOM 353 CB PHE A 24 -9.455 -9.965 11.746 1.00 0.00 C ATOM 354 CG PHE A 24 -8.893 -10.151 10.362 1.00 0.00 C ATOM 355 CD1 PHE A 24 -8.759 -11.441 9.832 1.00 0.00 C ATOM 356 CD2 PHE A 24 -8.512 -9.036 9.608 1.00 0.00 C ATOM 357 CE1 PHE A 24 -8.245 -11.616 8.544 1.00 0.00 C ATOM 358 CE2 PHE A 24 -7.994 -9.213 8.319 1.00 0.00 C ATOM 359 CZ PHE A 24 -7.864 -10.502 7.790 1.00 0.00 C ATOM 0 H PHE A 24 -11.132 -11.715 10.170 1.00 0.00 H new ATOM 0 HA PHE A 24 -11.337 -10.178 12.738 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -9.278 -8.946 12.090 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -8.952 -10.630 12.448 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -9.053 -12.299 10.418 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -8.617 -8.043 10.018 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -8.142 -12.609 8.132 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -7.695 -8.356 7.734 1.00 0.00 H new ATOM 0 HZ PHE A 24 -7.467 -10.637 6.795 1.00 0.00 H new ATOM 369 N PHE A 25 -11.672 -8.003 11.123 1.00 0.00 N ATOM 370 CA PHE A 25 -12.347 -6.998 10.248 1.00 0.00 C ATOM 371 C PHE A 25 -11.305 -6.043 9.641 1.00 0.00 C ATOM 372 O PHE A 25 -10.576 -5.376 10.348 1.00 0.00 O ATOM 373 CB PHE A 25 -13.347 -6.224 11.111 1.00 0.00 C ATOM 374 CG PHE A 25 -12.617 -5.223 11.978 1.00 0.00 C ATOM 375 CD1 PHE A 25 -12.648 -3.871 11.644 1.00 0.00 C ATOM 376 CD2 PHE A 25 -11.907 -5.649 13.105 1.00 0.00 C ATOM 377 CE1 PHE A 25 -11.972 -2.934 12.432 1.00 0.00 C ATOM 378 CE2 PHE A 25 -11.229 -4.714 13.896 1.00 0.00 C ATOM 379 CZ PHE A 25 -11.262 -3.356 13.560 1.00 0.00 C ATOM 0 H PHE A 25 -11.253 -7.622 11.972 1.00 0.00 H new ATOM 0 HA PHE A 25 -12.865 -7.492 9.426 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -14.067 -5.709 10.475 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -13.912 -6.916 11.736 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -13.196 -3.545 10.773 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -11.882 -6.697 13.365 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -11.998 -1.887 12.170 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -10.680 -5.041 14.767 1.00 0.00 H new ATOM 0 HZ PHE A 25 -10.740 -2.635 14.171 1.00 0.00 H new ATOM 389 N TYR A 26 -11.234 -5.973 8.331 1.00 0.00 N ATOM 390 CA TYR A 26 -10.247 -5.061 7.663 1.00 0.00 C ATOM 391 C TYR A 26 -10.980 -3.828 7.129 1.00 0.00 C ATOM 392 O TYR A 26 -12.193 -3.781 7.090 1.00 0.00 O ATOM 393 CB TYR A 26 -9.571 -5.797 6.489 1.00 0.00 C ATOM 394 CG TYR A 26 -8.214 -5.182 6.203 1.00 0.00 C ATOM 395 CD1 TYR A 26 -7.141 -5.466 7.048 1.00 0.00 C ATOM 396 CD2 TYR A 26 -8.026 -4.345 5.093 1.00 0.00 C ATOM 397 CE1 TYR A 26 -5.880 -4.922 6.795 1.00 0.00 C ATOM 398 CE2 TYR A 26 -6.758 -3.793 4.842 1.00 0.00 C ATOM 399 CZ TYR A 26 -5.688 -4.084 5.693 1.00 0.00 C ATOM 400 OH TYR A 26 -4.441 -3.547 5.443 1.00 0.00 O ATOM 0 H TYR A 26 -11.820 -6.511 7.693 1.00 0.00 H new ATOM 0 HA TYR A 26 -9.489 -4.758 8.385 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -9.457 -6.854 6.729 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -10.201 -5.738 5.601 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -7.286 -6.110 7.903 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -8.853 -4.126 4.434 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -5.053 -5.149 7.451 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -6.610 -3.144 3.992 1.00 0.00 H new ATOM 0 HH TYR A 26 -4.481 -2.989 4.639 1.00 0.00 H new ATOM 583 N ARG A 38 -5.848 3.005 11.144 1.00 0.00 N ATOM 584 CA ARG A 38 -4.526 3.466 11.660 1.00 0.00 C ATOM 585 C ARG A 38 -4.168 2.687 12.927 1.00 0.00 C ATOM 586 O ARG A 38 -3.024 2.610 13.323 1.00 0.00 O ATOM 587 CB ARG A 38 -4.592 4.963 11.978 1.00 0.00 C ATOM 588 CG ARG A 38 -5.536 5.201 13.166 1.00 0.00 C ATOM 589 CD ARG A 38 -5.870 6.706 13.298 1.00 0.00 C ATOM 590 NE ARG A 38 -5.735 7.141 14.727 1.00 0.00 N ATOM 591 CZ ARG A 38 -6.252 6.440 15.704 1.00 0.00 C ATOM 592 NH1 ARG A 38 -6.060 6.811 16.941 1.00 0.00 N ATOM 593 NH2 ARG A 38 -6.980 5.387 15.451 1.00 0.00 N ATOM 0 HA ARG A 38 -3.762 3.291 10.902 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -3.596 5.339 12.212 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -4.944 5.514 11.106 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -6.454 4.629 13.029 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -5.071 4.843 14.085 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -5.201 7.291 12.667 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -6.885 6.893 12.947 1.00 0.00 H new ATOM 0 HE ARG A 38 -5.230 8.001 14.942 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -5.509 7.645 17.144 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -6.461 6.267 17.705 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -7.150 5.104 14.486 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -7.379 4.846 16.218 1.00 0.00 H new ATOM 607 N GLY A 39 -5.138 2.113 13.571 1.00 0.00 N ATOM 608 CA GLY A 39 -4.856 1.342 14.815 1.00 0.00 C ATOM 609 C GLY A 39 -4.382 -0.071 14.460 1.00 0.00 C ATOM 610 O GLY A 39 -3.583 -0.658 15.160 1.00 0.00 O ATOM 0 H GLY A 39 -6.119 2.142 13.292 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -4.094 1.853 15.404 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -5.754 1.289 15.431 1.00 0.00 H new ATOM 614 N ILE A 40 -4.888 -0.633 13.387 1.00 0.00 N ATOM 615 CA ILE A 40 -4.488 -2.024 12.990 1.00 0.00 C ATOM 616 C ILE A 40 -3.437 -1.978 11.855 1.00 0.00 C ATOM 617 O ILE A 40 -2.404 -2.613 11.937 1.00 0.00 O ATOM 618 CB ILE A 40 -5.774 -2.785 12.558 1.00 0.00 C ATOM 619 CG1 ILE A 40 -5.694 -4.321 12.828 1.00 0.00 C ATOM 620 CG2 ILE A 40 -6.097 -2.534 11.081 1.00 0.00 C ATOM 621 CD1 ILE A 40 -4.267 -4.897 12.684 1.00 0.00 C ATOM 0 H ILE A 40 -5.563 -0.187 12.766 1.00 0.00 H new ATOM 0 HA ILE A 40 -4.024 -2.547 13.826 1.00 0.00 H new ATOM 0 HB ILE A 40 -6.578 -2.387 13.176 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -6.060 -4.525 13.834 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -6.358 -4.839 12.136 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -7.001 -3.079 10.809 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -6.253 -1.468 10.919 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -5.267 -2.877 10.464 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -4.285 -5.968 12.885 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -3.905 -4.724 11.670 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -3.603 -4.405 13.395 1.00 0.00 H new ATOM 633 N VAL A 41 -3.699 -1.262 10.788 1.00 0.00 N ATOM 634 CA VAL A 41 -2.722 -1.231 9.653 1.00 0.00 C ATOM 635 C VAL A 41 -1.424 -0.522 10.043 1.00 0.00 C ATOM 636 O VAL A 41 -0.366 -1.114 10.041 1.00 0.00 O ATOM 637 CB VAL A 41 -3.337 -0.505 8.449 1.00 0.00 C ATOM 638 CG1 VAL A 41 -2.505 -0.810 7.199 1.00 0.00 C ATOM 639 CG2 VAL A 41 -4.780 -0.977 8.228 1.00 0.00 C ATOM 0 H VAL A 41 -4.541 -0.701 10.654 1.00 0.00 H new ATOM 0 HA VAL A 41 -2.491 -2.265 9.396 1.00 0.00 H new ATOM 0 HB VAL A 41 -3.341 0.568 8.641 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -2.937 -0.297 6.340 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.482 -0.466 7.350 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.503 -1.885 7.016 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -5.206 -0.455 7.371 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -4.787 -2.051 8.039 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -5.374 -0.761 9.116 1.00 0.00 H new ATOM 649 N GLU A 42 -1.480 0.743 10.344 1.00 0.00 N ATOM 650 CA GLU A 42 -0.227 1.473 10.689 1.00 0.00 C ATOM 651 C GLU A 42 0.488 0.803 11.865 1.00 0.00 C ATOM 652 O GLU A 42 1.647 0.468 11.775 1.00 0.00 O ATOM 653 CB GLU A 42 -0.552 2.926 11.042 1.00 0.00 C ATOM 654 CG GLU A 42 -1.076 3.648 9.799 1.00 0.00 C ATOM 655 CD GLU A 42 -1.461 5.082 10.165 1.00 0.00 C ATOM 656 OE1 GLU A 42 -2.570 5.477 9.842 1.00 0.00 O ATOM 657 OE2 GLU A 42 -0.642 5.761 10.761 1.00 0.00 O ATOM 0 H GLU A 42 -2.333 1.302 10.367 1.00 0.00 H new ATOM 0 HA GLU A 42 0.434 1.448 9.823 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -1.297 2.960 11.837 1.00 0.00 H new ATOM 0 HB3 GLU A 42 0.339 3.428 11.419 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -0.314 3.653 9.020 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -1.940 3.120 9.396 1.00 0.00 H new ATOM 664 N GLN A 43 -0.176 0.613 12.971 1.00 0.00 N ATOM 665 CA GLN A 43 0.502 -0.018 14.146 1.00 0.00 C ATOM 666 C GLN A 43 1.328 -1.236 13.696 1.00 0.00 C ATOM 667 O GLN A 43 2.487 -1.368 14.037 1.00 0.00 O ATOM 668 CB GLN A 43 -0.561 -0.443 15.177 1.00 0.00 C ATOM 669 CG GLN A 43 -0.002 -0.334 16.604 1.00 0.00 C ATOM 670 CD GLN A 43 1.371 -1.005 16.681 1.00 0.00 C ATOM 671 OE1 GLN A 43 2.382 -0.375 16.441 1.00 0.00 O ATOM 672 NE2 GLN A 43 1.451 -2.264 17.010 1.00 0.00 N ATOM 0 H GLN A 43 -1.154 0.865 13.115 1.00 0.00 H new ATOM 0 HA GLN A 43 1.180 0.703 14.603 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -1.445 0.187 15.077 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -0.876 -1.468 14.981 1.00 0.00 H new ATOM 0 HG2 GLN A 43 0.080 0.714 16.892 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -0.687 -0.806 17.309 1.00 0.00 H new ATOM 0 HE21 GLN A 43 0.603 -2.793 17.212 1.00 0.00 H new ATOM 0 HE22 GLN A 43 2.362 -2.720 17.066 1.00 0.00 H new ATOM 681 N CYS A 44 0.747 -2.125 12.936 1.00 0.00 N ATOM 682 CA CYS A 44 1.502 -3.322 12.473 1.00 0.00 C ATOM 683 C CYS A 44 2.398 -2.950 11.285 1.00 0.00 C ATOM 684 O CYS A 44 3.577 -3.241 11.264 1.00 0.00 O ATOM 685 CB CYS A 44 0.493 -4.404 12.071 1.00 0.00 C ATOM 686 SG CYS A 44 -0.335 -5.026 13.555 1.00 0.00 S ATOM 0 H CYS A 44 -0.220 -2.073 12.616 1.00 0.00 H new ATOM 0 HA CYS A 44 2.142 -3.697 13.272 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -0.240 -3.995 11.376 1.00 0.00 H new ATOM 0 HB3 CYS A 44 1.001 -5.219 11.555 1.00 0.00 H new ATOM 691 N CYS A 45 1.848 -2.314 10.298 1.00 0.00 N ATOM 692 CA CYS A 45 2.656 -1.917 9.106 1.00 0.00 C ATOM 693 C CYS A 45 3.787 -0.966 9.516 1.00 0.00 C ATOM 694 O CYS A 45 4.938 -1.195 9.202 1.00 0.00 O ATOM 695 CB CYS A 45 1.736 -1.220 8.102 1.00 0.00 C ATOM 696 SG CYS A 45 2.688 -0.700 6.649 1.00 0.00 S ATOM 0 H CYS A 45 0.864 -2.047 10.259 1.00 0.00 H new ATOM 0 HA CYS A 45 3.100 -2.806 8.657 1.00 0.00 H new ATOM 0 HB2 CYS A 45 0.935 -1.895 7.800 1.00 0.00 H new ATOM 0 HB3 CYS A 45 1.265 -0.354 8.568 1.00 0.00 H new ATOM 701 N ARG A 46 3.480 0.099 10.202 1.00 0.00 N ATOM 702 CA ARG A 46 4.560 1.051 10.607 1.00 0.00 C ATOM 703 C ARG A 46 5.450 0.407 11.663 1.00 0.00 C ATOM 704 O ARG A 46 6.650 0.590 11.663 1.00 0.00 O ATOM 705 CB ARG A 46 3.943 2.336 11.179 1.00 0.00 C ATOM 706 CG ARG A 46 5.030 3.252 11.774 1.00 0.00 C ATOM 707 CD ARG A 46 6.161 3.497 10.764 1.00 0.00 C ATOM 708 NE ARG A 46 6.768 4.835 11.019 1.00 0.00 N ATOM 709 CZ ARG A 46 7.936 5.125 10.514 1.00 0.00 C ATOM 710 NH1 ARG A 46 8.460 6.305 10.714 1.00 0.00 N ATOM 711 NH2 ARG A 46 8.583 4.234 9.814 1.00 0.00 N ATOM 0 H ARG A 46 2.538 0.353 10.499 1.00 0.00 H new ATOM 0 HA ARG A 46 5.157 1.297 9.729 1.00 0.00 H new ATOM 0 HB2 ARG A 46 3.405 2.867 10.393 1.00 0.00 H new ATOM 0 HB3 ARG A 46 3.214 2.083 11.949 1.00 0.00 H new ATOM 0 HG2 ARG A 46 4.587 4.204 12.067 1.00 0.00 H new ATOM 0 HG3 ARG A 46 5.437 2.799 12.678 1.00 0.00 H new ATOM 0 HD2 ARG A 46 6.919 2.718 10.853 1.00 0.00 H new ATOM 0 HD3 ARG A 46 5.772 3.449 9.747 1.00 0.00 H new ATOM 0 HE ARG A 46 6.272 5.522 11.587 1.00 0.00 H new ATOM 0 HH11 ARG A 46 7.956 7.000 11.265 1.00 0.00 H new ATOM 0 HH12 ARG A 46 9.373 6.531 10.319 1.00 0.00 H new ATOM 0 HH21 ARG A 46 8.176 3.311 9.662 1.00 0.00 H new ATOM 0 HH22 ARG A 46 9.496 4.460 9.419 1.00 0.00 H new ATOM 725 N SER A 47 4.878 -0.341 12.570 1.00 0.00 N ATOM 726 CA SER A 47 5.704 -0.988 13.639 1.00 0.00 C ATOM 727 C SER A 47 5.413 -2.486 13.670 1.00 0.00 C ATOM 728 O SER A 47 4.299 -2.911 13.462 1.00 0.00 O ATOM 729 CB SER A 47 5.352 -0.368 14.996 1.00 0.00 C ATOM 730 OG SER A 47 5.146 1.029 14.832 1.00 0.00 O ATOM 0 H SER A 47 3.877 -0.533 12.619 1.00 0.00 H new ATOM 0 HA SER A 47 6.762 -0.830 13.430 1.00 0.00 H new ATOM 0 HB2 SER A 47 4.454 -0.835 15.401 1.00 0.00 H new ATOM 0 HB3 SER A 47 6.155 -0.548 15.711 1.00 0.00 H new ATOM 0 HG SER A 47 4.919 1.430 15.697 1.00 0.00 H new ATOM 736 N ILE A 48 6.401 -3.292 13.935 1.00 0.00 N ATOM 737 CA ILE A 48 6.158 -4.758 13.979 1.00 0.00 C ATOM 738 C ILE A 48 5.297 -5.081 15.201 1.00 0.00 C ATOM 739 O ILE A 48 5.784 -5.173 16.310 1.00 0.00 O ATOM 740 CB ILE A 48 7.498 -5.489 14.081 1.00 0.00 C ATOM 741 CG1 ILE A 48 8.454 -4.950 13.013 1.00 0.00 C ATOM 742 CG2 ILE A 48 7.282 -6.988 13.862 1.00 0.00 C ATOM 743 CD1 ILE A 48 9.798 -5.673 13.115 1.00 0.00 C ATOM 0 H ILE A 48 7.361 -3.001 14.122 1.00 0.00 H new ATOM 0 HA ILE A 48 5.642 -5.080 13.074 1.00 0.00 H new ATOM 0 HB ILE A 48 7.926 -5.326 15.070 1.00 0.00 H new ATOM 0 HG12 ILE A 48 8.026 -5.095 12.021 1.00 0.00 H new ATOM 0 HG13 ILE A 48 8.596 -3.877 13.145 1.00 0.00 H new ATOM 0 HG21 ILE A 48 8.237 -7.508 13.935 1.00 0.00 H new ATOM 0 HG22 ILE A 48 6.601 -7.372 14.621 1.00 0.00 H new ATOM 0 HG23 ILE A 48 6.854 -7.153 12.873 1.00 0.00 H new ATOM 0 HD11 ILE A 48 10.477 -5.288 12.354 1.00 0.00 H new ATOM 0 HD12 ILE A 48 10.227 -5.505 14.103 1.00 0.00 H new ATOM 0 HD13 ILE A 48 9.649 -6.742 12.961 1.00 0.00 H new ATOM 755 N CYS A 49 4.016 -5.249 15.005 1.00 0.00 N ATOM 756 CA CYS A 49 3.116 -5.561 16.153 1.00 0.00 C ATOM 757 C CYS A 49 3.167 -7.061 16.441 1.00 0.00 C ATOM 758 O CYS A 49 3.231 -7.873 15.540 1.00 0.00 O ATOM 759 CB CYS A 49 1.682 -5.147 15.804 1.00 0.00 C ATOM 760 SG CYS A 49 1.062 -6.178 14.452 1.00 0.00 S ATOM 0 H CYS A 49 3.554 -5.183 14.098 1.00 0.00 H new ATOM 0 HA CYS A 49 3.442 -5.012 17.036 1.00 0.00 H new ATOM 0 HB2 CYS A 49 1.040 -5.252 16.678 1.00 0.00 H new ATOM 0 HB3 CYS A 49 1.657 -4.097 15.514 1.00 0.00 H new ATOM 765 N SER A 50 3.144 -7.438 17.690 1.00 0.00 N ATOM 766 CA SER A 50 3.196 -8.887 18.026 1.00 0.00 C ATOM 767 C SER A 50 1.864 -9.541 17.668 1.00 0.00 C ATOM 768 O SER A 50 0.866 -8.876 17.472 1.00 0.00 O ATOM 769 CB SER A 50 3.460 -9.059 19.522 1.00 0.00 C ATOM 770 OG SER A 50 4.600 -8.293 19.889 1.00 0.00 O ATOM 0 H SER A 50 3.092 -6.807 18.489 1.00 0.00 H new ATOM 0 HA SER A 50 3.999 -9.360 17.460 1.00 0.00 H new ATOM 0 HB2 SER A 50 2.591 -8.737 20.096 1.00 0.00 H new ATOM 0 HB3 SER A 50 3.624 -10.111 19.755 1.00 0.00 H new ATOM 0 HG SER A 50 4.771 -8.400 20.848 1.00 0.00 H new ATOM 776 N LEU A 51 1.839 -10.841 17.583 1.00 0.00 N ATOM 777 CA LEU A 51 0.570 -11.538 17.240 1.00 0.00 C ATOM 778 C LEU A 51 -0.510 -11.131 18.242 1.00 0.00 C ATOM 779 O LEU A 51 -1.674 -11.049 17.912 1.00 0.00 O ATOM 780 CB LEU A 51 0.781 -13.054 17.299 1.00 0.00 C ATOM 781 CG LEU A 51 2.043 -13.436 16.517 1.00 0.00 C ATOM 782 CD1 LEU A 51 2.266 -14.945 16.627 1.00 0.00 C ATOM 783 CD2 LEU A 51 1.879 -13.049 15.040 1.00 0.00 C ATOM 0 H LEU A 51 2.642 -11.451 17.736 1.00 0.00 H new ATOM 0 HA LEU A 51 0.261 -11.260 16.232 1.00 0.00 H new ATOM 0 HB2 LEU A 51 0.874 -13.377 18.336 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -0.085 -13.567 16.881 1.00 0.00 H new ATOM 0 HG LEU A 51 2.900 -12.905 16.932 1.00 0.00 H new ATOM 0 HD11 LEU A 51 3.163 -15.222 16.072 1.00 0.00 H new ATOM 0 HD12 LEU A 51 2.388 -15.219 17.675 1.00 0.00 H new ATOM 0 HD13 LEU A 51 1.406 -15.471 16.212 1.00 0.00 H new ATOM 0 HD21 LEU A 51 2.779 -13.323 14.490 1.00 0.00 H new ATOM 0 HD22 LEU A 51 1.022 -13.575 14.619 1.00 0.00 H new ATOM 0 HD23 LEU A 51 1.719 -11.974 14.961 1.00 0.00 H new ATOM 795 N TYR A 52 -0.133 -10.868 19.465 1.00 0.00 N ATOM 796 CA TYR A 52 -1.142 -10.460 20.484 1.00 0.00 C ATOM 797 C TYR A 52 -2.051 -9.375 19.897 1.00 0.00 C ATOM 798 O TYR A 52 -3.257 -9.514 19.861 1.00 0.00 O ATOM 799 CB TYR A 52 -0.422 -9.912 21.722 1.00 0.00 C ATOM 800 CG TYR A 52 -1.362 -9.925 22.903 1.00 0.00 C ATOM 801 CD1 TYR A 52 -2.349 -8.945 23.012 1.00 0.00 C ATOM 802 CD2 TYR A 52 -1.246 -10.916 23.884 1.00 0.00 C ATOM 803 CE1 TYR A 52 -3.226 -8.950 24.103 1.00 0.00 C ATOM 804 CE2 TYR A 52 -2.122 -10.925 24.977 1.00 0.00 C ATOM 805 CZ TYR A 52 -3.112 -9.941 25.087 1.00 0.00 C ATOM 806 OH TYR A 52 -3.977 -9.948 26.163 1.00 0.00 O ATOM 0 H TYR A 52 0.829 -10.918 19.802 1.00 0.00 H new ATOM 0 HA TYR A 52 -1.745 -11.323 20.767 1.00 0.00 H new ATOM 0 HB2 TYR A 52 0.459 -10.516 21.939 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -0.074 -8.897 21.533 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -2.437 -8.181 22.253 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -0.481 -11.674 23.798 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -3.990 -8.191 24.186 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -2.034 -11.690 25.734 1.00 0.00 H new ATOM 0 HH TYR A 52 -3.762 -10.702 26.751 1.00 0.00 H new ATOM 816 N GLN A 53 -1.479 -8.297 19.433 1.00 0.00 N ATOM 817 CA GLN A 53 -2.309 -7.207 18.844 1.00 0.00 C ATOM 818 C GLN A 53 -3.112 -7.762 17.668 1.00 0.00 C ATOM 819 O GLN A 53 -4.314 -7.602 17.599 1.00 0.00 O ATOM 820 CB GLN A 53 -1.398 -6.077 18.361 1.00 0.00 C ATOM 821 CG GLN A 53 -0.474 -5.651 19.502 1.00 0.00 C ATOM 822 CD GLN A 53 0.289 -4.390 19.098 1.00 0.00 C ATOM 823 OE1 GLN A 53 1.501 -4.348 19.171 1.00 0.00 O ATOM 824 NE2 GLN A 53 -0.375 -3.351 18.671 1.00 0.00 N ATOM 0 H GLN A 53 -0.474 -8.124 19.436 1.00 0.00 H new ATOM 0 HA GLN A 53 -2.994 -6.819 19.598 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -0.810 -6.409 17.506 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -1.996 -5.230 18.026 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -1.056 -5.463 20.404 1.00 0.00 H new ATOM 0 HG3 GLN A 53 0.226 -6.453 19.736 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -1.393 -3.386 18.610 1.00 0.00 H new ATOM 0 HE22 GLN A 53 0.124 -2.504 18.399 1.00 0.00 H new ATOM 833 N LEU A 54 -2.466 -8.424 16.747 1.00 0.00 N ATOM 834 CA LEU A 54 -3.212 -8.993 15.593 1.00 0.00 C ATOM 835 C LEU A 54 -4.322 -9.888 16.121 1.00 0.00 C ATOM 836 O LEU A 54 -5.400 -9.968 15.567 1.00 0.00 O ATOM 837 CB LEU A 54 -2.269 -9.806 14.723 1.00 0.00 C ATOM 838 CG LEU A 54 -1.196 -8.882 14.148 1.00 0.00 C ATOM 839 CD1 LEU A 54 -0.185 -9.720 13.360 1.00 0.00 C ATOM 840 CD2 LEU A 54 -1.838 -7.829 13.222 1.00 0.00 C ATOM 0 H LEU A 54 -1.460 -8.594 16.745 1.00 0.00 H new ATOM 0 HA LEU A 54 -3.638 -8.188 14.995 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -1.806 -10.600 15.310 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -2.822 -10.287 13.916 1.00 0.00 H new ATOM 0 HG LEU A 54 -0.690 -8.364 14.963 1.00 0.00 H new ATOM 0 HD11 LEU A 54 0.584 -9.068 12.946 1.00 0.00 H new ATOM 0 HD12 LEU A 54 0.277 -10.451 14.023 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -0.696 -10.238 12.549 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -1.063 -7.177 12.819 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -2.352 -8.331 12.402 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -2.554 -7.234 13.789 1.00 0.00 H new ATOM 852 N GLU A 55 -4.058 -10.554 17.202 1.00 0.00 N ATOM 853 CA GLU A 55 -5.080 -11.451 17.807 1.00 0.00 C ATOM 854 C GLU A 55 -6.173 -10.598 18.459 1.00 0.00 C ATOM 855 O GLU A 55 -7.190 -11.095 18.899 1.00 0.00 O ATOM 856 CB GLU A 55 -4.408 -12.345 18.863 1.00 0.00 C ATOM 857 CG GLU A 55 -5.199 -13.650 19.063 1.00 0.00 C ATOM 858 CD GLU A 55 -6.448 -13.376 19.904 1.00 0.00 C ATOM 859 OE1 GLU A 55 -7.536 -13.612 19.407 1.00 0.00 O ATOM 860 OE2 GLU A 55 -6.293 -12.934 21.031 1.00 0.00 O ATOM 0 H GLU A 55 -3.169 -10.517 17.701 1.00 0.00 H new ATOM 0 HA GLU A 55 -5.527 -12.081 17.038 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -3.389 -12.577 18.553 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -4.339 -11.808 19.809 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -5.484 -14.065 18.096 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -4.573 -14.393 19.557 1.00 0.00 H new ATOM 867 N ASN A 56 -5.952 -9.317 18.545 1.00 0.00 N ATOM 868 CA ASN A 56 -6.956 -8.425 19.197 1.00 0.00 C ATOM 869 C ASN A 56 -8.109 -8.099 18.239 1.00 0.00 C ATOM 870 O ASN A 56 -9.185 -7.724 18.663 1.00 0.00 O ATOM 871 CB ASN A 56 -6.255 -7.127 19.612 1.00 0.00 C ATOM 872 CG ASN A 56 -7.082 -6.402 20.675 1.00 0.00 C ATOM 873 OD1 ASN A 56 -8.285 -6.556 20.738 1.00 0.00 O ATOM 874 ND2 ASN A 56 -6.479 -5.610 21.520 1.00 0.00 N ATOM 0 H ASN A 56 -5.119 -8.846 18.192 1.00 0.00 H new ATOM 0 HA ASN A 56 -7.372 -8.933 20.067 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -5.262 -7.349 20.002 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -6.120 -6.483 18.743 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -7.018 -5.120 22.234 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -5.469 -5.481 21.466 1.00 0.00 H new ATOM 881 N TYR A 57 -7.893 -8.216 16.957 1.00 0.00 N ATOM 882 CA TYR A 57 -8.971 -7.890 15.971 1.00 0.00 C ATOM 883 C TYR A 57 -9.643 -9.175 15.488 1.00 0.00 C ATOM 884 O TYR A 57 -10.654 -9.146 14.815 1.00 0.00 O ATOM 885 CB TYR A 57 -8.328 -7.159 14.793 1.00 0.00 C ATOM 886 CG TYR A 57 -7.293 -6.201 15.332 1.00 0.00 C ATOM 887 CD1 TYR A 57 -7.661 -4.933 15.801 1.00 0.00 C ATOM 888 CD2 TYR A 57 -5.959 -6.592 15.363 1.00 0.00 C ATOM 889 CE1 TYR A 57 -6.687 -4.062 16.301 1.00 0.00 C ATOM 890 CE2 TYR A 57 -4.979 -5.725 15.862 1.00 0.00 C ATOM 891 CZ TYR A 57 -5.344 -4.457 16.332 1.00 0.00 C ATOM 892 OH TYR A 57 -4.383 -3.599 16.825 1.00 0.00 O ATOM 0 H TYR A 57 -7.012 -8.525 16.545 1.00 0.00 H new ATOM 0 HA TYR A 57 -9.731 -7.261 16.435 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -7.865 -7.873 14.111 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -9.084 -6.619 14.224 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -8.697 -4.628 15.777 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -5.677 -7.569 15.000 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -6.971 -3.085 16.663 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -3.944 -6.033 15.884 1.00 0.00 H new ATOM 0 HH TYR A 57 -3.504 -4.029 16.776 1.00 0.00 H new ATOM 902 N CYS A 58 -9.089 -10.300 15.829 1.00 0.00 N ATOM 903 CA CYS A 58 -9.687 -11.587 15.399 1.00 0.00 C ATOM 904 C CYS A 58 -11.106 -11.699 15.948 1.00 0.00 C ATOM 905 O CYS A 58 -11.325 -12.153 17.054 1.00 0.00 O ATOM 906 CB CYS A 58 -8.830 -12.736 15.919 1.00 0.00 C ATOM 907 SG CYS A 58 -7.199 -12.661 15.135 1.00 0.00 S ATOM 0 H CYS A 58 -8.242 -10.383 16.391 1.00 0.00 H new ATOM 0 HA CYS A 58 -9.726 -11.632 14.311 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -8.730 -12.670 17.002 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -9.309 -13.691 15.701 1.00 0.00 H new ATOM 912 N GLY A 59 -12.073 -11.289 15.177 1.00 0.00 N ATOM 913 CA GLY A 59 -13.485 -11.371 15.645 1.00 0.00 C ATOM 914 C GLY A 59 -13.773 -10.228 16.620 1.00 0.00 C ATOM 915 O GLY A 59 -12.897 -9.915 17.410 1.00 0.00 O ATOM 916 OXT GLY A 59 -14.864 -9.687 16.562 1.00 0.00 O ATOM 0 H GLY A 59 -11.947 -10.900 14.242 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -14.164 -11.316 14.794 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -13.662 -12.330 16.132 1.00 0.00 H new