USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 292 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 Single : X 16 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : X 25 TYR OH : rot 180:sc= 0 USER MOD Single : X 52 SER OG : rot 180:sc= 0 USER MOD Single : X 60 MET CE :methyl -168:sc= -1.6 (180deg=-1.73) USER MOD Single : X 61 TYR OH : rot 141:sc= 0.179 USER MOD ----------------------------------------------------------------- ATOM 60 N LEU X 6 34.252 -9.949 16.230 1.00 0.00 N ATOM 61 CA LEU X 6 33.270 -9.458 15.270 1.00 0.00 C ATOM 62 C LEU X 6 33.885 -9.358 13.879 1.00 0.00 C ATOM 63 O LEU X 6 34.616 -8.415 13.579 1.00 0.00 O ATOM 64 CB LEU X 6 32.762 -8.081 15.708 1.00 0.00 C ATOM 65 CG LEU X 6 32.239 -8.161 17.144 1.00 0.00 C ATOM 66 CD1 LEU X 6 31.765 -6.778 17.593 1.00 0.00 C ATOM 67 CD2 LEU X 6 31.067 -9.143 17.205 1.00 0.00 C ATOM 0 HA LEU X 6 32.437 -10.160 15.235 1.00 0.00 H new ATOM 0 HB2 LEU X 6 33.566 -7.348 15.643 1.00 0.00 H new ATOM 0 HB3 LEU X 6 31.969 -7.745 15.040 1.00 0.00 H new ATOM 0 HG LEU X 6 33.038 -8.504 17.802 1.00 0.00 H new ATOM 0 HD11 LEU X 6 31.393 -6.835 18.616 1.00 0.00 H new ATOM 0 HD12 LEU X 6 32.598 -6.076 17.549 1.00 0.00 H new ATOM 0 HD13 LEU X 6 30.966 -6.436 16.935 1.00 0.00 H new ATOM 0 HD21 LEU X 6 30.694 -9.201 18.227 1.00 0.00 H new ATOM 0 HD22 LEU X 6 30.269 -8.799 16.546 1.00 0.00 H new ATOM 0 HD23 LEU X 6 31.402 -10.130 16.885 1.00 0.00 H new ATOM 79 N CYS X 7 33.575 -10.332 13.030 1.00 0.00 N ATOM 80 CA CYS X 7 34.103 -10.341 11.670 1.00 0.00 C ATOM 81 C CYS X 7 32.976 -10.538 10.661 1.00 0.00 C ATOM 82 O CYS X 7 31.921 -11.081 10.992 1.00 0.00 O ATOM 83 CB CYS X 7 35.131 -11.464 11.516 1.00 0.00 C ATOM 84 SG CYS X 7 36.477 -11.222 12.702 1.00 0.00 S ATOM 0 H CYS X 7 32.967 -11.119 13.256 1.00 0.00 H new ATOM 0 HA CYS X 7 34.583 -9.381 11.479 1.00 0.00 H new ATOM 0 HB2 CYS X 7 34.656 -12.431 11.682 1.00 0.00 H new ATOM 0 HB3 CYS X 7 35.525 -11.473 10.500 1.00 0.00 H new ATOM 89 N GLY X 8 33.211 -10.109 9.426 1.00 0.00 N ATOM 90 CA GLY X 8 32.210 -10.255 8.376 1.00 0.00 C ATOM 91 C GLY X 8 30.924 -9.524 8.739 1.00 0.00 C ATOM 92 O GLY X 8 30.935 -8.324 9.017 1.00 0.00 O ATOM 0 H GLY X 8 34.078 -9.661 9.129 1.00 0.00 H new ATOM 0 HA2 GLY X 8 32.603 -9.863 7.438 1.00 0.00 H new ATOM 0 HA3 GLY X 8 31.998 -11.312 8.216 1.00 0.00 H new ATOM 96 N ALA X 9 29.814 -10.253 8.726 1.00 0.00 N ATOM 97 CA ALA X 9 28.521 -9.664 9.050 1.00 0.00 C ATOM 98 C ALA X 9 28.538 -9.087 10.460 1.00 0.00 C ATOM 99 O ALA X 9 27.930 -8.054 10.720 1.00 0.00 O ATOM 100 CB ALA X 9 27.419 -10.721 8.943 1.00 0.00 C ATOM 0 H ALA X 9 29.783 -11.246 8.496 1.00 0.00 H new ATOM 0 HA ALA X 9 28.321 -8.861 8.340 1.00 0.00 H new ATOM 0 HB1 ALA X 9 26.457 -10.270 9.187 1.00 0.00 H new ATOM 0 HB2 ALA X 9 27.388 -11.113 7.926 1.00 0.00 H new ATOM 0 HB3 ALA X 9 27.626 -11.534 9.639 1.00 0.00 H new ATOM 106 N GLU X 10 29.230 -9.767 11.368 1.00 0.00 N ATOM 107 CA GLU X 10 29.304 -9.312 12.752 1.00 0.00 C ATOM 108 C GLU X 10 29.911 -7.917 12.827 1.00 0.00 C ATOM 109 O GLU X 10 29.420 -7.058 13.558 1.00 0.00 O ATOM 110 CB GLU X 10 30.161 -10.281 13.569 1.00 0.00 C ATOM 111 CG GLU X 10 29.406 -11.597 13.763 1.00 0.00 C ATOM 112 CD GLU X 10 30.322 -12.636 14.402 1.00 0.00 C ATOM 113 OE1 GLU X 10 31.513 -12.382 14.474 1.00 0.00 O ATOM 114 OE2 GLU X 10 29.819 -13.672 14.805 1.00 0.00 O ATOM 0 H GLU X 10 29.743 -10.627 11.174 1.00 0.00 H new ATOM 0 HA GLU X 10 28.293 -9.279 13.159 1.00 0.00 H new ATOM 0 HB2 GLU X 10 31.107 -10.465 13.059 1.00 0.00 H new ATOM 0 HB3 GLU X 10 30.401 -9.842 14.537 1.00 0.00 H new ATOM 0 HG2 GLU X 10 28.532 -11.434 14.393 1.00 0.00 H new ATOM 0 HG3 GLU X 10 29.043 -11.962 12.802 1.00 0.00 H new ATOM 121 N LEU X 11 30.971 -7.693 12.058 1.00 0.00 N ATOM 122 CA LEU X 11 31.627 -6.392 12.039 1.00 0.00 C ATOM 123 C LEU X 11 30.681 -5.315 11.516 1.00 0.00 C ATOM 124 O LEU X 11 30.561 -4.241 12.103 1.00 0.00 O ATOM 125 CB LEU X 11 32.879 -6.450 11.166 1.00 0.00 C ATOM 126 CG LEU X 11 33.511 -5.057 11.078 1.00 0.00 C ATOM 127 CD1 LEU X 11 33.895 -4.580 12.482 1.00 0.00 C ATOM 128 CD2 LEU X 11 34.763 -5.122 10.202 1.00 0.00 C ATOM 0 H LEU X 11 31.392 -8.390 11.444 1.00 0.00 H new ATOM 0 HA LEU X 11 31.911 -6.137 13.060 1.00 0.00 H new ATOM 0 HB2 LEU X 11 33.594 -7.159 11.585 1.00 0.00 H new ATOM 0 HB3 LEU X 11 32.623 -6.807 10.169 1.00 0.00 H new ATOM 0 HG LEU X 11 32.796 -4.360 10.641 1.00 0.00 H new ATOM 0 HD11 LEU X 11 34.345 -3.589 12.419 1.00 0.00 H new ATOM 0 HD12 LEU X 11 33.003 -4.535 13.108 1.00 0.00 H new ATOM 0 HD13 LEU X 11 34.611 -5.276 12.920 1.00 0.00 H new ATOM 0 HD21 LEU X 11 35.214 -4.132 10.138 1.00 0.00 H new ATOM 0 HD22 LEU X 11 35.478 -5.819 10.640 1.00 0.00 H new ATOM 0 HD23 LEU X 11 34.491 -5.462 9.203 1.00 0.00 H new ATOM 140 N VAL X 12 30.019 -5.610 10.404 1.00 0.00 N ATOM 141 CA VAL X 12 29.086 -4.664 9.809 1.00 0.00 C ATOM 142 C VAL X 12 27.938 -4.352 10.761 1.00 0.00 C ATOM 143 O VAL X 12 27.573 -3.194 10.953 1.00 0.00 O ATOM 144 CB VAL X 12 28.531 -5.232 8.501 1.00 0.00 C ATOM 145 CG1 VAL X 12 27.272 -4.456 8.100 1.00 0.00 C ATOM 146 CG2 VAL X 12 29.582 -5.084 7.396 1.00 0.00 C ATOM 0 H VAL X 12 30.110 -6.492 9.899 1.00 0.00 H new ATOM 0 HA VAL X 12 29.625 -3.738 9.606 1.00 0.00 H new ATOM 0 HB VAL X 12 28.286 -6.285 8.639 1.00 0.00 H new ATOM 0 HG11 VAL X 12 26.877 -4.861 7.168 1.00 0.00 H new ATOM 0 HG12 VAL X 12 26.521 -4.551 8.884 1.00 0.00 H new ATOM 0 HG13 VAL X 12 27.522 -3.404 7.962 1.00 0.00 H new ATOM 0 HG21 VAL X 12 29.189 -5.488 6.463 1.00 0.00 H new ATOM 0 HG22 VAL X 12 29.823 -4.029 7.262 1.00 0.00 H new ATOM 0 HG23 VAL X 12 30.483 -5.629 7.676 1.00 0.00 H new ATOM 156 N ASP X 13 27.369 -5.398 11.347 1.00 0.00 N ATOM 157 CA ASP X 13 26.259 -5.231 12.272 1.00 0.00 C ATOM 158 C ASP X 13 26.689 -4.424 13.492 1.00 0.00 C ATOM 159 O ASP X 13 25.947 -3.568 13.973 1.00 0.00 O ATOM 160 CB ASP X 13 25.740 -6.601 12.716 1.00 0.00 C ATOM 161 CG ASP X 13 24.995 -7.276 11.571 1.00 0.00 C ATOM 162 OD1 ASP X 13 24.680 -6.595 10.610 1.00 0.00 O ATOM 163 OD2 ASP X 13 24.752 -8.468 11.670 1.00 0.00 O ATOM 0 H ASP X 13 27.657 -6.365 11.198 1.00 0.00 H new ATOM 0 HA ASP X 13 25.463 -4.690 11.760 1.00 0.00 H new ATOM 0 HB2 ASP X 13 26.572 -7.227 13.037 1.00 0.00 H new ATOM 0 HB3 ASP X 13 25.077 -6.487 13.574 1.00 0.00 H new ATOM 168 N ALA X 14 27.889 -4.706 13.988 1.00 0.00 N ATOM 169 CA ALA X 14 28.405 -3.999 15.152 1.00 0.00 C ATOM 170 C ALA X 14 28.570 -2.514 14.853 1.00 0.00 C ATOM 171 O ALA X 14 28.235 -1.664 15.680 1.00 0.00 O ATOM 172 CB ALA X 14 29.752 -4.590 15.566 1.00 0.00 C ATOM 0 H ALA X 14 28.517 -5.413 13.606 1.00 0.00 H new ATOM 0 HA ALA X 14 27.690 -4.114 15.967 1.00 0.00 H new ATOM 0 HB1 ALA X 14 30.131 -4.056 16.437 1.00 0.00 H new ATOM 0 HB2 ALA X 14 29.626 -5.644 15.813 1.00 0.00 H new ATOM 0 HB3 ALA X 14 30.461 -4.492 14.743 1.00 0.00 H new ATOM 178 N LEU X 15 29.084 -2.206 13.666 1.00 0.00 N ATOM 179 CA LEU X 15 29.288 -0.818 13.272 1.00 0.00 C ATOM 180 C LEU X 15 27.961 -0.070 13.231 1.00 0.00 C ATOM 181 O LEU X 15 27.866 1.066 13.698 1.00 0.00 O ATOM 182 CB LEU X 15 29.949 -0.762 11.893 1.00 0.00 C ATOM 183 CG LEU X 15 31.401 -1.230 12.000 1.00 0.00 C ATOM 184 CD1 LEU X 15 31.976 -1.437 10.596 1.00 0.00 C ATOM 185 CD2 LEU X 15 32.225 -0.168 12.734 1.00 0.00 C ATOM 0 H LEU X 15 29.364 -2.893 12.966 1.00 0.00 H new ATOM 0 HA LEU X 15 29.936 -0.342 14.008 1.00 0.00 H new ATOM 0 HB2 LEU X 15 29.404 -1.393 11.191 1.00 0.00 H new ATOM 0 HB3 LEU X 15 29.912 0.255 11.502 1.00 0.00 H new ATOM 0 HG LEU X 15 31.440 -2.169 12.552 1.00 0.00 H new ATOM 0 HD11 LEU X 15 33.011 -1.771 10.672 1.00 0.00 H new ATOM 0 HD12 LEU X 15 31.390 -2.191 10.070 1.00 0.00 H new ATOM 0 HD13 LEU X 15 31.937 -0.497 10.045 1.00 0.00 H new ATOM 0 HD21 LEU X 15 33.260 -0.500 12.811 1.00 0.00 H new ATOM 0 HD22 LEU X 15 32.185 0.770 12.181 1.00 0.00 H new ATOM 0 HD23 LEU X 15 31.817 -0.017 13.733 1.00 0.00 H new ATOM 197 N GLN X 16 26.936 -0.721 12.692 1.00 0.00 N ATOM 198 CA GLN X 16 25.610 -0.118 12.615 1.00 0.00 C ATOM 199 C GLN X 16 25.049 0.102 14.018 1.00 0.00 C ATOM 200 O GLN X 16 24.411 1.110 14.296 1.00 0.00 O ATOM 201 CB GLN X 16 24.669 -1.017 11.820 1.00 0.00 C ATOM 202 CG GLN X 16 23.335 -0.300 11.613 1.00 0.00 C ATOM 203 CD GLN X 16 22.388 -1.183 10.807 1.00 0.00 C ATOM 204 OE1 GLN X 16 22.772 -2.268 10.370 1.00 0.00 O ATOM 205 NE2 GLN X 16 21.165 -0.783 10.587 1.00 0.00 N ATOM 0 H GLN X 16 26.997 -1.662 12.303 1.00 0.00 H new ATOM 0 HA GLN X 16 25.695 0.844 12.110 1.00 0.00 H new ATOM 0 HB2 GLN X 16 25.114 -1.266 10.857 1.00 0.00 H new ATOM 0 HB3 GLN X 16 24.511 -1.956 12.350 1.00 0.00 H new ATOM 0 HG2 GLN X 16 22.888 -0.059 12.578 1.00 0.00 H new ATOM 0 HG3 GLN X 16 23.497 0.644 11.092 1.00 0.00 H new ATOM 0 HE21 GLN X 16 20.849 0.116 10.950 1.00 0.00 H new ATOM 0 HE22 GLN X 16 20.525 -1.370 10.052 1.00 0.00 H new ATOM 214 N PHE X 17 25.298 -0.852 14.905 1.00 0.00 N ATOM 215 CA PHE X 17 24.829 -0.743 16.282 1.00 0.00 C ATOM 216 C PHE X 17 25.416 0.489 16.959 1.00 0.00 C ATOM 217 O PHE X 17 24.698 1.263 17.595 1.00 0.00 O ATOM 218 CB PHE X 17 25.228 -1.995 17.071 1.00 0.00 C ATOM 219 CG PHE X 17 25.035 -1.745 18.548 1.00 0.00 C ATOM 220 CD1 PHE X 17 23.782 -1.946 19.140 1.00 0.00 C ATOM 221 CD2 PHE X 17 26.119 -1.313 19.327 1.00 0.00 C ATOM 222 CE1 PHE X 17 23.609 -1.706 20.509 1.00 0.00 C ATOM 223 CE2 PHE X 17 25.943 -1.074 20.695 1.00 0.00 C ATOM 224 CZ PHE X 17 24.691 -1.277 21.288 1.00 0.00 C ATOM 0 H PHE X 17 25.818 -1.705 14.699 1.00 0.00 H new ATOM 0 HA PHE X 17 23.743 -0.650 16.265 1.00 0.00 H new ATOM 0 HB2 PHE X 17 24.624 -2.845 16.754 1.00 0.00 H new ATOM 0 HB3 PHE X 17 26.268 -2.249 16.868 1.00 0.00 H new ATOM 0 HD1 PHE X 17 22.950 -2.286 18.541 1.00 0.00 H new ATOM 0 HD2 PHE X 17 27.087 -1.165 18.872 1.00 0.00 H new ATOM 0 HE1 PHE X 17 22.641 -1.852 20.964 1.00 0.00 H new ATOM 0 HE2 PHE X 17 26.774 -0.732 21.294 1.00 0.00 H new ATOM 0 HZ PHE X 17 24.560 -1.103 22.346 1.00 0.00 H new ATOM 234 N VAL X 18 26.727 0.657 16.833 1.00 0.00 N ATOM 235 CA VAL X 18 27.405 1.787 17.457 1.00 0.00 C ATOM 236 C VAL X 18 26.887 3.106 16.897 1.00 0.00 C ATOM 237 O VAL X 18 26.563 4.026 17.648 1.00 0.00 O ATOM 238 CB VAL X 18 28.913 1.690 17.213 1.00 0.00 C ATOM 239 CG1 VAL X 18 29.592 2.969 17.698 1.00 0.00 C ATOM 240 CG2 VAL X 18 29.480 0.493 17.981 1.00 0.00 C ATOM 0 H VAL X 18 27.338 0.031 16.309 1.00 0.00 H new ATOM 0 HA VAL X 18 27.203 1.756 18.528 1.00 0.00 H new ATOM 0 HB VAL X 18 29.098 1.560 16.147 1.00 0.00 H new ATOM 0 HG11 VAL X 18 30.666 2.899 17.524 1.00 0.00 H new ATOM 0 HG12 VAL X 18 29.191 3.823 17.153 1.00 0.00 H new ATOM 0 HG13 VAL X 18 29.405 3.099 18.764 1.00 0.00 H new ATOM 0 HG21 VAL X 18 30.554 0.424 17.807 1.00 0.00 H new ATOM 0 HG22 VAL X 18 29.293 0.623 19.047 1.00 0.00 H new ATOM 0 HG23 VAL X 18 28.998 -0.422 17.637 1.00 0.00 H new ATOM 250 N CYS X 19 26.808 3.189 15.575 1.00 0.00 N ATOM 251 CA CYS X 19 26.332 4.402 14.923 1.00 0.00 C ATOM 252 C CYS X 19 24.890 4.234 14.453 1.00 0.00 C ATOM 253 O CYS X 19 23.959 4.730 15.089 1.00 0.00 O ATOM 254 CB CYS X 19 27.227 4.736 13.725 1.00 0.00 C ATOM 255 SG CYS X 19 28.908 5.085 14.301 1.00 0.00 S ATOM 0 H CYS X 19 27.066 2.436 14.937 1.00 0.00 H new ATOM 0 HA CYS X 19 26.370 5.217 15.646 1.00 0.00 H new ATOM 0 HB2 CYS X 19 27.238 3.902 13.023 1.00 0.00 H new ATOM 0 HB3 CYS X 19 26.829 5.598 13.190 1.00 0.00 H new ATOM 260 N GLY X 20 24.708 3.522 13.346 1.00 0.00 N ATOM 261 CA GLY X 20 23.375 3.285 12.813 1.00 0.00 C ATOM 262 C GLY X 20 22.700 4.592 12.425 1.00 0.00 C ATOM 263 O GLY X 20 21.477 4.715 12.508 1.00 0.00 O ATOM 0 H GLY X 20 25.463 3.102 12.804 1.00 0.00 H new ATOM 0 HA2 GLY X 20 23.439 2.633 11.942 1.00 0.00 H new ATOM 0 HA3 GLY X 20 22.770 2.766 13.556 1.00 0.00 H new ATOM 267 N ASP X 21 23.499 5.567 12.021 1.00 0.00 N ATOM 268 CA ASP X 21 22.969 6.870 11.639 1.00 0.00 C ATOM 269 C ASP X 21 23.819 7.495 10.540 1.00 0.00 C ATOM 270 O ASP X 21 23.452 7.463 9.365 1.00 0.00 O ATOM 271 CB ASP X 21 22.939 7.796 12.856 1.00 0.00 C ATOM 272 CG ASP X 21 24.003 7.376 13.865 1.00 0.00 C ATOM 273 OD1 ASP X 21 25.106 7.077 13.447 1.00 0.00 O ATOM 274 OD2 ASP X 21 23.697 7.361 15.045 1.00 0.00 O ATOM 0 H ASP X 21 24.513 5.483 11.949 1.00 0.00 H new ATOM 0 HA ASP X 21 21.956 6.733 11.261 1.00 0.00 H new ATOM 0 HB2 ASP X 21 23.111 8.826 12.543 1.00 0.00 H new ATOM 0 HB3 ASP X 21 21.954 7.765 13.321 1.00 0.00 H new ATOM 279 N ARG X 22 24.957 8.064 10.928 1.00 0.00 N ATOM 280 CA ARG X 22 25.852 8.694 9.966 1.00 0.00 C ATOM 281 C ARG X 22 26.366 7.666 8.962 1.00 0.00 C ATOM 282 O ARG X 22 26.483 7.953 7.771 1.00 0.00 O ATOM 283 CB ARG X 22 27.035 9.334 10.693 1.00 0.00 C ATOM 284 CG ARG X 22 26.543 10.521 11.523 1.00 0.00 C ATOM 285 CD ARG X 22 27.743 11.251 12.128 1.00 0.00 C ATOM 286 NE ARG X 22 28.526 11.887 11.073 1.00 0.00 N ATOM 287 CZ ARG X 22 28.145 13.042 10.533 1.00 0.00 C ATOM 288 NH1 ARG X 22 27.049 13.633 10.939 1.00 0.00 N ATOM 289 NH2 ARG X 22 28.868 13.590 9.591 1.00 0.00 N ATOM 0 H ARG X 22 25.278 8.101 11.895 1.00 0.00 H new ATOM 0 HA ARG X 22 25.296 9.464 9.431 1.00 0.00 H new ATOM 0 HB2 ARG X 22 27.518 8.601 11.339 1.00 0.00 H new ATOM 0 HB3 ARG X 22 27.782 9.666 9.972 1.00 0.00 H new ATOM 0 HG2 ARG X 22 25.967 11.202 10.897 1.00 0.00 H new ATOM 0 HG3 ARG X 22 25.878 10.175 12.314 1.00 0.00 H new ATOM 0 HD2 ARG X 22 27.401 12.002 12.841 1.00 0.00 H new ATOM 0 HD3 ARG X 22 28.366 10.548 12.680 1.00 0.00 H new ATOM 0 HE ARG X 22 29.381 11.438 10.744 1.00 0.00 H new ATOM 0 HH11 ARG X 22 26.482 13.208 11.673 1.00 0.00 H new ATOM 0 HH12 ARG X 22 26.762 14.518 10.521 1.00 0.00 H new ATOM 0 HH21 ARG X 22 29.722 13.132 9.272 1.00 0.00 H new ATOM 0 HH22 ARG X 22 28.578 14.475 9.175 1.00 0.00 H new ATOM 303 N GLY X 23 26.665 6.466 9.451 1.00 0.00 N ATOM 304 CA GLY X 23 27.162 5.402 8.588 1.00 0.00 C ATOM 305 C GLY X 23 28.644 5.144 8.834 1.00 0.00 C ATOM 306 O GLY X 23 29.289 5.853 9.606 1.00 0.00 O ATOM 0 H GLY X 23 26.572 6.208 10.433 1.00 0.00 H new ATOM 0 HA2 GLY X 23 26.596 4.488 8.769 1.00 0.00 H new ATOM 0 HA3 GLY X 23 27.005 5.673 7.544 1.00 0.00 H new ATOM 310 N PHE X 24 29.179 4.122 8.174 1.00 0.00 N ATOM 311 CA PHE X 24 30.586 3.775 8.329 1.00 0.00 C ATOM 312 C PHE X 24 31.148 3.205 7.033 1.00 0.00 C ATOM 313 O PHE X 24 30.422 2.602 6.243 1.00 0.00 O ATOM 314 CB PHE X 24 30.742 2.749 9.456 1.00 0.00 C ATOM 315 CG PHE X 24 29.855 1.560 9.181 1.00 0.00 C ATOM 316 CD1 PHE X 24 30.348 0.467 8.461 1.00 0.00 C ATOM 317 CD2 PHE X 24 28.535 1.551 9.651 1.00 0.00 C ATOM 318 CE1 PHE X 24 29.521 -0.632 8.206 1.00 0.00 C ATOM 319 CE2 PHE X 24 27.708 0.452 9.399 1.00 0.00 C ATOM 320 CZ PHE X 24 28.201 -0.640 8.677 1.00 0.00 C ATOM 0 H PHE X 24 28.662 3.523 7.530 1.00 0.00 H new ATOM 0 HA PHE X 24 31.141 4.679 8.578 1.00 0.00 H new ATOM 0 HB2 PHE X 24 31.782 2.431 9.531 1.00 0.00 H new ATOM 0 HB3 PHE X 24 30.477 3.200 10.412 1.00 0.00 H new ATOM 0 HD1 PHE X 24 31.367 0.471 8.102 1.00 0.00 H new ATOM 0 HD2 PHE X 24 28.156 2.394 10.209 1.00 0.00 H new ATOM 0 HE1 PHE X 24 29.900 -1.474 7.646 1.00 0.00 H new ATOM 0 HE2 PHE X 24 26.691 0.446 9.761 1.00 0.00 H new ATOM 0 HZ PHE X 24 27.564 -1.490 8.482 1.00 0.00 H new ATOM 330 N TYR X 25 32.445 3.398 6.822 1.00 0.00 N ATOM 331 CA TYR X 25 33.094 2.899 5.615 1.00 0.00 C ATOM 332 C TYR X 25 34.572 2.628 5.874 1.00 0.00 C ATOM 333 O TYR X 25 35.136 3.102 6.861 1.00 0.00 O ATOM 334 CB TYR X 25 32.952 3.921 4.484 1.00 0.00 C ATOM 335 CG TYR X 25 33.801 5.133 4.788 1.00 0.00 C ATOM 336 CD1 TYR X 25 35.121 5.196 4.326 1.00 0.00 C ATOM 337 CD2 TYR X 25 33.269 6.193 5.533 1.00 0.00 C ATOM 338 CE1 TYR X 25 35.910 6.317 4.606 1.00 0.00 C ATOM 339 CE2 TYR X 25 34.057 7.316 5.812 1.00 0.00 C ATOM 340 CZ TYR X 25 35.378 7.376 5.351 1.00 0.00 C ATOM 341 OH TYR X 25 36.155 8.483 5.629 1.00 0.00 O ATOM 0 H TYR X 25 33.064 3.892 7.465 1.00 0.00 H new ATOM 0 HA TYR X 25 32.610 1.966 5.325 1.00 0.00 H new ATOM 0 HB2 TYR X 25 33.260 3.477 3.538 1.00 0.00 H new ATOM 0 HB3 TYR X 25 31.908 4.214 4.374 1.00 0.00 H new ATOM 0 HD1 TYR X 25 35.531 4.378 3.752 1.00 0.00 H new ATOM 0 HD2 TYR X 25 32.252 6.144 5.892 1.00 0.00 H new ATOM 0 HE1 TYR X 25 36.928 6.365 4.248 1.00 0.00 H new ATOM 0 HE2 TYR X 25 33.646 8.136 6.383 1.00 0.00 H new ATOM 0 HH TYR X 25 35.633 9.125 6.154 1.00 0.00 H new ATOM 613 N ILE X 44 42.074 -1.439 9.911 1.00 0.00 N ATOM 614 CA ILE X 44 41.358 -1.382 11.184 1.00 0.00 C ATOM 615 C ILE X 44 40.399 -2.563 11.309 1.00 0.00 C ATOM 616 O ILE X 44 40.084 -3.012 12.416 1.00 0.00 O ATOM 617 CB ILE X 44 40.583 -0.070 11.291 1.00 0.00 C ATOM 618 CG1 ILE X 44 39.493 -0.022 10.214 1.00 0.00 C ATOM 619 CG2 ILE X 44 41.539 1.104 11.088 1.00 0.00 C ATOM 620 CD1 ILE X 44 38.609 1.208 10.429 1.00 0.00 C ATOM 0 HA ILE X 44 42.085 -1.434 11.994 1.00 0.00 H new ATOM 0 HB ILE X 44 40.123 -0.006 12.277 1.00 0.00 H new ATOM 0 HG12 ILE X 44 39.948 0.014 9.224 1.00 0.00 H new ATOM 0 HG13 ILE X 44 38.888 -0.928 10.254 1.00 0.00 H new ATOM 0 HG21 ILE X 44 40.987 2.041 11.164 1.00 0.00 H new ATOM 0 HG22 ILE X 44 42.315 1.077 11.853 1.00 0.00 H new ATOM 0 HG23 ILE X 44 41.998 1.033 10.102 1.00 0.00 H new ATOM 0 HD11 ILE X 44 37.835 1.239 9.662 1.00 0.00 H new ATOM 0 HD12 ILE X 44 38.142 1.153 11.413 1.00 0.00 H new ATOM 0 HD13 ILE X 44 39.218 2.110 10.366 1.00 0.00 H new ATOM 632 N VAL X 45 39.940 -3.062 10.167 1.00 0.00 N ATOM 633 CA VAL X 45 39.028 -4.200 10.155 1.00 0.00 C ATOM 634 C VAL X 45 39.695 -5.434 10.747 1.00 0.00 C ATOM 635 O VAL X 45 39.108 -6.133 11.571 1.00 0.00 O ATOM 636 CB VAL X 45 38.579 -4.498 8.722 1.00 0.00 C ATOM 637 CG1 VAL X 45 37.873 -5.859 8.682 1.00 0.00 C ATOM 638 CG2 VAL X 45 37.610 -3.405 8.254 1.00 0.00 C ATOM 0 H VAL X 45 40.182 -2.700 9.244 1.00 0.00 H new ATOM 0 HA VAL X 45 38.159 -3.946 10.763 1.00 0.00 H new ATOM 0 HB VAL X 45 39.448 -4.520 8.064 1.00 0.00 H new ATOM 0 HG11 VAL X 45 37.553 -6.073 7.662 1.00 0.00 H new ATOM 0 HG12 VAL X 45 38.561 -6.636 9.017 1.00 0.00 H new ATOM 0 HG13 VAL X 45 37.003 -5.837 9.339 1.00 0.00 H new ATOM 0 HG21 VAL X 45 37.289 -3.616 7.234 1.00 0.00 H new ATOM 0 HG22 VAL X 45 36.740 -3.384 8.911 1.00 0.00 H new ATOM 0 HG23 VAL X 45 38.111 -2.437 8.284 1.00 0.00 H new ATOM 648 N ASP X 46 40.924 -5.692 10.322 1.00 0.00 N ATOM 649 CA ASP X 46 41.668 -6.838 10.815 1.00 0.00 C ATOM 650 C ASP X 46 41.959 -6.684 12.299 1.00 0.00 C ATOM 651 O ASP X 46 42.057 -7.667 13.020 1.00 0.00 O ATOM 652 CB ASP X 46 42.980 -6.992 10.039 1.00 0.00 C ATOM 653 CG ASP X 46 42.695 -7.500 8.629 1.00 0.00 C ATOM 654 OD1 ASP X 46 41.593 -7.971 8.400 1.00 0.00 O ATOM 655 OD2 ASP X 46 43.583 -7.409 7.796 1.00 0.00 O ATOM 0 H ASP X 46 41.424 -5.124 9.639 1.00 0.00 H new ATOM 0 HA ASP X 46 41.062 -7.732 10.667 1.00 0.00 H new ATOM 0 HB2 ASP X 46 43.499 -6.035 9.992 1.00 0.00 H new ATOM 0 HB3 ASP X 46 43.640 -7.687 10.558 1.00 0.00 H new ATOM 660 N GLU X 47 42.144 -5.444 12.740 1.00 0.00 N ATOM 661 CA GLU X 47 42.471 -5.202 14.143 1.00 0.00 C ATOM 662 C GLU X 47 41.356 -5.699 15.049 1.00 0.00 C ATOM 663 O GLU X 47 41.596 -6.466 15.979 1.00 0.00 O ATOM 664 CB GLU X 47 42.654 -3.693 14.360 1.00 0.00 C ATOM 665 CG GLU X 47 43.906 -3.216 13.619 1.00 0.00 C ATOM 666 CD GLU X 47 45.140 -3.926 14.165 1.00 0.00 C ATOM 667 OE1 GLU X 47 45.305 -3.935 15.374 1.00 0.00 O ATOM 668 OE2 GLU X 47 45.896 -4.456 13.368 1.00 0.00 O ATOM 0 H GLU X 47 42.075 -4.607 12.162 1.00 0.00 H new ATOM 0 HA GLU X 47 43.388 -5.738 14.387 1.00 0.00 H new ATOM 0 HB2 GLU X 47 41.778 -3.154 13.999 1.00 0.00 H new ATOM 0 HB3 GLU X 47 42.745 -3.477 15.424 1.00 0.00 H new ATOM 0 HG2 GLU X 47 43.805 -3.415 12.552 1.00 0.00 H new ATOM 0 HG3 GLU X 47 44.017 -2.138 13.733 1.00 0.00 H new ATOM 675 N CYS X 48 40.132 -5.271 14.772 1.00 0.00 N ATOM 676 CA CYS X 48 38.986 -5.695 15.568 1.00 0.00 C ATOM 677 C CYS X 48 38.635 -7.150 15.276 1.00 0.00 C ATOM 678 O CYS X 48 38.284 -7.911 16.182 1.00 0.00 O ATOM 679 CB CYS X 48 37.781 -4.806 15.267 1.00 0.00 C ATOM 680 SG CYS X 48 38.085 -3.144 15.927 1.00 0.00 S ATOM 0 H CYS X 48 39.907 -4.635 14.007 1.00 0.00 H new ATOM 0 HA CYS X 48 39.249 -5.603 16.622 1.00 0.00 H new ATOM 0 HB2 CYS X 48 37.610 -4.757 14.192 1.00 0.00 H new ATOM 0 HB3 CYS X 48 36.881 -5.229 15.714 1.00 0.00 H new ATOM 685 N CYS X 49 38.703 -7.521 14.004 1.00 0.00 N ATOM 686 CA CYS X 49 38.368 -8.877 13.594 1.00 0.00 C ATOM 687 C CYS X 49 39.283 -9.890 14.274 1.00 0.00 C ATOM 688 O CYS X 49 38.815 -10.886 14.825 1.00 0.00 O ATOM 689 CB CYS X 49 38.487 -9.014 12.075 1.00 0.00 C ATOM 690 SG CYS X 49 38.073 -10.708 11.572 1.00 0.00 S ATOM 0 H CYS X 49 38.986 -6.905 13.242 1.00 0.00 H new ATOM 0 HA CYS X 49 37.340 -9.078 13.895 1.00 0.00 H new ATOM 0 HB2 CYS X 49 37.819 -8.306 11.584 1.00 0.00 H new ATOM 0 HB3 CYS X 49 39.500 -8.769 11.757 1.00 0.00 H new ATOM 695 N PHE X 50 40.587 -9.633 14.222 1.00 0.00 N ATOM 696 CA PHE X 50 41.557 -10.534 14.829 1.00 0.00 C ATOM 697 C PHE X 50 41.753 -10.196 16.303 1.00 0.00 C ATOM 698 O PHE X 50 41.379 -10.967 17.180 1.00 0.00 O ATOM 699 CB PHE X 50 42.896 -10.428 14.092 1.00 0.00 C ATOM 700 CG PHE X 50 42.782 -11.106 12.747 1.00 0.00 C ATOM 701 CD1 PHE X 50 42.211 -10.421 11.660 1.00 0.00 C ATOM 702 CD2 PHE X 50 43.243 -12.414 12.580 1.00 0.00 C ATOM 703 CE1 PHE X 50 42.109 -11.046 10.410 1.00 0.00 C ATOM 704 CE2 PHE X 50 43.143 -13.040 11.330 1.00 0.00 C ATOM 705 CZ PHE X 50 42.573 -12.360 10.246 1.00 0.00 C ATOM 0 H PHE X 50 40.992 -8.814 13.769 1.00 0.00 H new ATOM 0 HA PHE X 50 41.180 -11.554 14.752 1.00 0.00 H new ATOM 0 HB2 PHE X 50 43.171 -9.381 13.962 1.00 0.00 H new ATOM 0 HB3 PHE X 50 43.686 -10.894 14.681 1.00 0.00 H new ATOM 0 HD1 PHE X 50 41.850 -9.411 11.789 1.00 0.00 H new ATOM 0 HD2 PHE X 50 43.677 -12.944 13.415 1.00 0.00 H new ATOM 0 HE1 PHE X 50 41.674 -10.517 9.575 1.00 0.00 H new ATOM 0 HE2 PHE X 50 43.506 -14.049 11.202 1.00 0.00 H new ATOM 0 HZ PHE X 50 42.491 -12.847 9.285 1.00 0.00 H new ATOM 715 N ARG X 51 42.336 -9.028 16.560 1.00 0.00 N ATOM 716 CA ARG X 51 42.572 -8.590 17.929 1.00 0.00 C ATOM 717 C ARG X 51 41.295 -8.010 18.527 1.00 0.00 C ATOM 718 O ARG X 51 40.364 -7.659 17.802 1.00 0.00 O ATOM 719 CB ARG X 51 43.679 -7.535 17.962 1.00 0.00 C ATOM 720 CG ARG X 51 44.972 -8.133 17.407 1.00 0.00 C ATOM 721 CD ARG X 51 46.097 -7.104 17.520 1.00 0.00 C ATOM 722 NE ARG X 51 46.451 -6.899 18.921 1.00 0.00 N ATOM 723 CZ ARG X 51 47.241 -7.758 19.564 1.00 0.00 C ATOM 724 NH1 ARG X 51 47.715 -8.812 18.946 1.00 0.00 N ATOM 725 NH2 ARG X 51 47.543 -7.551 20.817 1.00 0.00 N ATOM 0 H ARG X 51 42.651 -8.374 15.843 1.00 0.00 H new ATOM 0 HA ARG X 51 42.881 -9.453 18.519 1.00 0.00 H new ATOM 0 HB2 ARG X 51 43.385 -6.666 17.373 1.00 0.00 H new ATOM 0 HB3 ARG X 51 43.835 -7.189 18.984 1.00 0.00 H new ATOM 0 HG2 ARG X 51 45.234 -9.036 17.958 1.00 0.00 H new ATOM 0 HG3 ARG X 51 44.834 -8.424 16.366 1.00 0.00 H new ATOM 0 HD2 ARG X 51 46.969 -7.445 16.963 1.00 0.00 H new ATOM 0 HD3 ARG X 51 45.783 -6.160 17.074 1.00 0.00 H new ATOM 0 HE ARG X 51 46.088 -6.085 19.416 1.00 0.00 H new ATOM 0 HH11 ARG X 51 47.480 -8.978 17.968 1.00 0.00 H new ATOM 0 HH12 ARG X 51 48.319 -9.466 19.443 1.00 0.00 H new ATOM 0 HH21 ARG X 51 47.174 -6.733 21.302 1.00 0.00 H new ATOM 0 HH22 ARG X 51 48.148 -8.207 21.311 1.00 0.00 H new ATOM 739 N SER X 52 41.252 -7.923 19.851 1.00 0.00 N ATOM 740 CA SER X 52 40.076 -7.389 20.530 1.00 0.00 C ATOM 741 C SER X 52 40.187 -5.875 20.686 1.00 0.00 C ATOM 742 O SER X 52 41.053 -5.379 21.406 1.00 0.00 O ATOM 743 CB SER X 52 39.935 -8.038 21.908 1.00 0.00 C ATOM 744 OG SER X 52 38.841 -7.447 22.597 1.00 0.00 O ATOM 0 H SER X 52 42.009 -8.212 20.471 1.00 0.00 H new ATOM 0 HA SER X 52 39.196 -7.615 19.928 1.00 0.00 H new ATOM 0 HB2 SER X 52 39.776 -9.111 21.802 1.00 0.00 H new ATOM 0 HB3 SER X 52 40.853 -7.907 22.480 1.00 0.00 H new ATOM 0 HG SER X 52 38.748 -7.862 23.480 1.00 0.00 H new ATOM 750 N CYS X 53 39.297 -5.150 20.013 1.00 0.00 N ATOM 751 CA CYS X 53 39.300 -3.694 20.092 1.00 0.00 C ATOM 752 C CYS X 53 38.073 -3.201 20.853 1.00 0.00 C ATOM 753 O CYS X 53 36.966 -3.705 20.661 1.00 0.00 O ATOM 754 CB CYS X 53 39.313 -3.095 18.683 1.00 0.00 C ATOM 755 SG CYS X 53 37.705 -3.351 17.902 1.00 0.00 S ATOM 0 H CYS X 53 38.572 -5.543 19.413 1.00 0.00 H new ATOM 0 HA CYS X 53 40.195 -3.375 20.626 1.00 0.00 H new ATOM 0 HB2 CYS X 53 39.540 -2.030 18.732 1.00 0.00 H new ATOM 0 HB3 CYS X 53 40.097 -3.561 18.086 1.00 0.00 H new ATOM 760 N ASP X 54 38.278 -2.219 21.723 1.00 0.00 N ATOM 761 CA ASP X 54 37.185 -1.677 22.518 1.00 0.00 C ATOM 762 C ASP X 54 36.131 -1.030 21.625 1.00 0.00 C ATOM 763 O ASP X 54 36.441 -0.478 20.575 1.00 0.00 O ATOM 764 CB ASP X 54 37.722 -0.643 23.511 1.00 0.00 C ATOM 765 CG ASP X 54 38.506 -1.340 24.620 1.00 0.00 C ATOM 766 OD1 ASP X 54 38.419 -2.553 24.707 1.00 0.00 O ATOM 767 OD2 ASP X 54 39.178 -0.647 25.367 1.00 0.00 O ATOM 0 H ASP X 54 39.185 -1.785 21.895 1.00 0.00 H new ATOM 0 HA ASP X 54 36.721 -2.499 23.063 1.00 0.00 H new ATOM 0 HB2 ASP X 54 38.364 0.070 22.994 1.00 0.00 H new ATOM 0 HB3 ASP X 54 36.896 -0.076 23.940 1.00 0.00 H new ATOM 772 N LEU X 55 34.877 -1.104 22.049 1.00 0.00 N ATOM 773 CA LEU X 55 33.786 -0.514 21.288 1.00 0.00 C ATOM 774 C LEU X 55 33.918 1.005 21.254 1.00 0.00 C ATOM 775 O LEU X 55 33.572 1.649 20.263 1.00 0.00 O ATOM 776 CB LEU X 55 32.442 -0.905 21.904 1.00 0.00 C ATOM 777 CG LEU X 55 32.189 -2.396 21.679 1.00 0.00 C ATOM 778 CD1 LEU X 55 30.991 -2.844 22.519 1.00 0.00 C ATOM 779 CD2 LEU X 55 31.891 -2.644 20.195 1.00 0.00 C ATOM 0 H LEU X 55 34.591 -1.565 22.913 1.00 0.00 H new ATOM 0 HA LEU X 55 33.834 -0.892 20.267 1.00 0.00 H new ATOM 0 HB2 LEU X 55 32.441 -0.683 22.971 1.00 0.00 H new ATOM 0 HB3 LEU X 55 31.640 -0.318 21.456 1.00 0.00 H new ATOM 0 HG LEU X 55 33.072 -2.963 21.974 1.00 0.00 H new ATOM 0 HD11 LEU X 55 30.811 -3.907 22.358 1.00 0.00 H new ATOM 0 HD12 LEU X 55 31.200 -2.667 23.574 1.00 0.00 H new ATOM 0 HD13 LEU X 55 30.108 -2.278 22.224 1.00 0.00 H new ATOM 0 HD21 LEU X 55 31.710 -3.707 20.033 1.00 0.00 H new ATOM 0 HD22 LEU X 55 31.008 -2.077 19.902 1.00 0.00 H new ATOM 0 HD23 LEU X 55 32.743 -2.325 19.595 1.00 0.00 H new ATOM 791 N ARG X 56 34.397 1.575 22.353 1.00 0.00 N ATOM 792 CA ARG X 56 34.542 3.022 22.443 1.00 0.00 C ATOM 793 C ARG X 56 35.410 3.546 21.303 1.00 0.00 C ATOM 794 O ARG X 56 35.043 4.501 20.620 1.00 0.00 O ATOM 795 CB ARG X 56 35.182 3.398 23.782 1.00 0.00 C ATOM 796 CG ARG X 56 35.351 4.919 23.870 1.00 0.00 C ATOM 797 CD ARG X 56 33.977 5.584 23.860 1.00 0.00 C ATOM 798 NE ARG X 56 34.101 7.008 24.136 1.00 0.00 N ATOM 799 CZ ARG X 56 33.051 7.820 24.047 1.00 0.00 C ATOM 800 NH1 ARG X 56 31.880 7.349 23.705 1.00 0.00 N ATOM 801 NH2 ARG X 56 33.190 9.093 24.304 1.00 0.00 N ATOM 0 H ARG X 56 34.689 1.064 23.186 1.00 0.00 H new ATOM 0 HA ARG X 56 33.552 3.473 22.370 1.00 0.00 H new ATOM 0 HB2 ARG X 56 34.560 3.044 24.604 1.00 0.00 H new ATOM 0 HB3 ARG X 56 36.151 2.909 23.882 1.00 0.00 H new ATOM 0 HG2 ARG X 56 35.889 5.184 24.780 1.00 0.00 H new ATOM 0 HG3 ARG X 56 35.947 5.279 23.031 1.00 0.00 H new ATOM 0 HD2 ARG X 56 33.501 5.435 22.891 1.00 0.00 H new ATOM 0 HD3 ARG X 56 33.334 5.117 24.606 1.00 0.00 H new ATOM 0 HE ARG X 56 35.009 7.390 24.402 1.00 0.00 H new ATOM 0 HH11 ARG X 56 31.769 6.355 23.505 1.00 0.00 H new ATOM 0 HH12 ARG X 56 31.078 7.976 23.638 1.00 0.00 H new ATOM 0 HH21 ARG X 56 34.102 9.463 24.572 1.00 0.00 H new ATOM 0 HH22 ARG X 56 32.386 9.718 24.236 1.00 0.00 H new ATOM 815 N ARG X 57 36.556 2.906 21.096 1.00 0.00 N ATOM 816 CA ARG X 57 37.459 3.304 20.021 1.00 0.00 C ATOM 817 C ARG X 57 36.924 2.836 18.670 1.00 0.00 C ATOM 818 O ARG X 57 37.281 3.380 17.627 1.00 0.00 O ATOM 819 CB ARG X 57 38.848 2.715 20.262 1.00 0.00 C ATOM 820 CG ARG X 57 38.766 1.189 20.241 1.00 0.00 C ATOM 821 CD ARG X 57 40.167 0.599 20.361 1.00 0.00 C ATOM 822 NE ARG X 57 40.943 0.893 19.163 1.00 0.00 N ATOM 823 CZ ARG X 57 42.210 0.505 19.052 1.00 0.00 C ATOM 824 NH1 ARG X 57 42.786 -0.157 20.024 1.00 0.00 N ATOM 825 NH2 ARG X 57 42.885 0.781 17.967 1.00 0.00 N ATOM 0 H ARG X 57 36.880 2.116 21.653 1.00 0.00 H new ATOM 0 HA ARG X 57 37.527 4.392 20.010 1.00 0.00 H new ATOM 0 HB2 ARG X 57 39.540 3.063 19.495 1.00 0.00 H new ATOM 0 HB3 ARG X 57 39.238 3.056 21.221 1.00 0.00 H new ATOM 0 HG2 ARG X 57 38.141 0.837 21.062 1.00 0.00 H new ATOM 0 HG3 ARG X 57 38.297 0.853 19.316 1.00 0.00 H new ATOM 0 HD2 ARG X 57 40.668 1.010 21.237 1.00 0.00 H new ATOM 0 HD3 ARG X 57 40.104 -0.479 20.506 1.00 0.00 H new ATOM 0 HE ARG X 57 40.507 1.405 18.396 1.00 0.00 H new ATOM 0 HH11 ARG X 57 42.263 -0.377 20.871 1.00 0.00 H new ATOM 0 HH12 ARG X 57 43.758 -0.452 19.934 1.00 0.00 H new ATOM 0 HH21 ARG X 57 42.440 1.294 17.206 1.00 0.00 H new ATOM 0 HH22 ARG X 57 43.857 0.484 17.882 1.00 0.00 H new ATOM 839 N LEU X 58 36.074 1.815 18.699 1.00 0.00 N ATOM 840 CA LEU X 58 35.495 1.274 17.479 1.00 0.00 C ATOM 841 C LEU X 58 34.637 2.322 16.786 1.00 0.00 C ATOM 842 O LEU X 58 34.543 2.347 15.565 1.00 0.00 O ATOM 843 CB LEU X 58 34.656 0.034 17.790 1.00 0.00 C ATOM 844 CG LEU X 58 34.093 -0.548 16.492 1.00 0.00 C ATOM 845 CD1 LEU X 58 35.240 -1.034 15.609 1.00 0.00 C ATOM 846 CD2 LEU X 58 33.172 -1.722 16.816 1.00 0.00 C ATOM 0 H LEU X 58 35.772 1.347 19.554 1.00 0.00 H new ATOM 0 HA LEU X 58 36.308 0.990 16.811 1.00 0.00 H new ATOM 0 HB2 LEU X 58 35.267 -0.712 18.299 1.00 0.00 H new ATOM 0 HB3 LEU X 58 33.842 0.295 18.466 1.00 0.00 H new ATOM 0 HG LEU X 58 33.530 0.223 15.966 1.00 0.00 H new ATOM 0 HD11 LEU X 58 34.837 -1.448 14.685 1.00 0.00 H new ATOM 0 HD12 LEU X 58 35.899 -0.198 15.375 1.00 0.00 H new ATOM 0 HD13 LEU X 58 35.804 -1.804 16.136 1.00 0.00 H new ATOM 0 HD21 LEU X 58 32.771 -2.136 15.891 1.00 0.00 H new ATOM 0 HD22 LEU X 58 33.735 -2.491 17.344 1.00 0.00 H new ATOM 0 HD23 LEU X 58 32.351 -1.378 17.445 1.00 0.00 H new ATOM 858 N ASP X 59 33.984 3.162 17.581 1.00 0.00 N ATOM 859 CA ASP X 59 33.118 4.205 17.035 1.00 0.00 C ATOM 860 C ASP X 59 33.871 5.050 16.014 1.00 0.00 C ATOM 861 O ASP X 59 33.265 5.680 15.148 1.00 0.00 O ATOM 862 CB ASP X 59 32.608 5.103 18.161 1.00 0.00 C ATOM 863 CG ASP X 59 31.475 5.986 17.651 1.00 0.00 C ATOM 864 OD1 ASP X 59 30.962 5.699 16.581 1.00 0.00 O ATOM 865 OD2 ASP X 59 31.137 6.937 18.335 1.00 0.00 O ATOM 0 H ASP X 59 34.036 3.143 18.600 1.00 0.00 H new ATOM 0 HA ASP X 59 32.274 3.724 16.541 1.00 0.00 H new ATOM 0 HB2 ASP X 59 32.258 4.493 18.994 1.00 0.00 H new ATOM 0 HB3 ASP X 59 33.421 5.723 18.540 1.00 0.00 H new ATOM 870 N MET X 60 35.198 5.052 16.114 1.00 0.00 N ATOM 871 CA MET X 60 36.023 5.815 15.187 1.00 0.00 C ATOM 872 C MET X 60 35.945 5.227 13.778 1.00 0.00 C ATOM 873 O MET X 60 36.434 5.823 12.821 1.00 0.00 O ATOM 874 CB MET X 60 37.478 5.814 15.660 1.00 0.00 C ATOM 875 CG MET X 60 37.602 6.662 16.927 1.00 0.00 C ATOM 876 SD MET X 60 39.351 6.917 17.315 1.00 0.00 S ATOM 877 CE MET X 60 39.715 5.235 17.867 1.00 0.00 C ATOM 0 H MET X 60 35.720 4.537 16.823 1.00 0.00 H new ATOM 0 HA MET X 60 35.648 6.838 15.160 1.00 0.00 H new ATOM 0 HB2 MET X 60 37.806 4.794 15.859 1.00 0.00 H new ATOM 0 HB3 MET X 60 38.126 6.211 14.879 1.00 0.00 H new ATOM 0 HG2 MET X 60 37.107 7.622 16.784 1.00 0.00 H new ATOM 0 HG3 MET X 60 37.103 6.166 17.759 1.00 0.00 H new ATOM 0 HE1 MET X 60 40.689 5.215 18.355 1.00 0.00 H new ATOM 0 HE2 MET X 60 38.949 4.909 18.571 1.00 0.00 H new ATOM 0 HE3 MET X 60 39.726 4.564 17.008 1.00 0.00 H new ATOM 887 N TYR X 61 35.334 4.053 13.661 1.00 0.00 N ATOM 888 CA TYR X 61 35.197 3.392 12.369 1.00 0.00 C ATOM 889 C TYR X 61 34.199 4.131 11.491 1.00 0.00 C ATOM 890 O TYR X 61 34.332 4.145 10.266 1.00 0.00 O ATOM 891 CB TYR X 61 34.743 1.945 12.568 1.00 0.00 C ATOM 892 CG TYR X 61 35.927 1.087 12.949 1.00 0.00 C ATOM 893 CD1 TYR X 61 37.029 1.655 13.608 1.00 0.00 C ATOM 894 CD2 TYR X 61 35.925 -0.281 12.650 1.00 0.00 C ATOM 895 CE1 TYR X 61 38.119 0.865 13.962 1.00 0.00 C ATOM 896 CE2 TYR X 61 37.021 -1.074 13.006 1.00 0.00 C ATOM 897 CZ TYR X 61 38.117 -0.501 13.662 1.00 0.00 C ATOM 898 OH TYR X 61 39.199 -1.285 14.014 1.00 0.00 O ATOM 0 H TYR X 61 34.927 3.541 14.443 1.00 0.00 H new ATOM 0 HA TYR X 61 36.168 3.400 11.873 1.00 0.00 H new ATOM 0 HB2 TYR X 61 33.981 1.897 13.346 1.00 0.00 H new ATOM 0 HB3 TYR X 61 34.288 1.567 11.652 1.00 0.00 H new ATOM 0 HD1 TYR X 61 37.031 2.710 13.841 1.00 0.00 H new ATOM 0 HD2 TYR X 61 35.079 -0.723 12.145 1.00 0.00 H new ATOM 0 HE1 TYR X 61 38.965 1.306 14.468 1.00 0.00 H new ATOM 0 HE2 TYR X 61 37.022 -2.129 12.775 1.00 0.00 H new ATOM 0 HH TYR X 61 38.882 -2.158 14.327 1.00 0.00 H new ATOM 908 N CYS X 62 33.202 4.741 12.120 1.00 0.00 N ATOM 909 CA CYS X 62 32.185 5.482 11.384 1.00 0.00 C ATOM 910 C CYS X 62 32.789 6.719 10.729 1.00 0.00 C ATOM 911 O CYS X 62 33.884 7.148 11.087 1.00 0.00 O ATOM 912 CB CYS X 62 31.054 5.896 12.325 1.00 0.00 C ATOM 913 SG CYS X 62 30.092 4.435 12.798 1.00 0.00 S ATOM 0 H CYS X 62 33.076 4.738 13.132 1.00 0.00 H new ATOM 0 HA CYS X 62 31.785 4.834 10.604 1.00 0.00 H new ATOM 0 HB2 CYS X 62 31.464 6.377 13.213 1.00 0.00 H new ATOM 0 HB3 CYS X 62 30.409 6.626 11.836 1.00 0.00 H new ATOM 918 N ALA X 63 32.072 7.285 9.761 1.00 0.00 N ATOM 919 CA ALA X 63 32.549 8.460 9.058 1.00 0.00 C ATOM 920 C ALA X 63 32.640 9.652 10.007 1.00 0.00 C ATOM 921 O ALA X 63 32.049 9.646 11.087 1.00 0.00 O ATOM 922 CB ALA X 63 31.603 8.801 7.901 1.00 0.00 C ATOM 0 H ALA X 63 31.162 6.946 9.450 1.00 0.00 H new ATOM 0 HA ALA X 63 33.542 8.244 8.664 1.00 0.00 H new ATOM 0 HB1 ALA X 63 31.970 9.685 7.379 1.00 0.00 H new ATOM 0 HB2 ALA X 63 31.560 7.962 7.207 1.00 0.00 H new ATOM 0 HB3 ALA X 63 30.605 8.999 8.293 1.00 0.00 H new