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=-1.6!) 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 -134:sc= -0.228 (180deg=-1.15) USER MOD Single : X 61 TYR OH : rot 180:sc= -0.805 USER MOD ----------------------------------------------------------------- ATOM 60 N LEU X 6 32.718 -12.175 16.103 1.00 0.00 N ATOM 61 CA LEU X 6 33.057 -10.927 15.429 1.00 0.00 C ATOM 62 C LEU X 6 33.429 -11.194 13.977 1.00 0.00 C ATOM 63 O LEU X 6 33.470 -12.348 13.547 1.00 0.00 O ATOM 64 CB LEU X 6 34.219 -10.243 16.145 1.00 0.00 C ATOM 65 CG LEU X 6 33.824 -9.955 17.595 1.00 0.00 C ATOM 66 CD1 LEU X 6 35.030 -9.392 18.349 1.00 0.00 C ATOM 67 CD2 LEU X 6 32.684 -8.927 17.625 1.00 0.00 C ATOM 0 HA LEU X 6 32.187 -10.271 15.454 1.00 0.00 H new ATOM 0 HB2 LEU X 6 35.103 -10.880 16.117 1.00 0.00 H new ATOM 0 HB3 LEU X 6 34.478 -9.315 15.636 1.00 0.00 H new ATOM 0 HG LEU X 6 33.493 -10.879 18.069 1.00 0.00 H new ATOM 0 HD11 LEU X 6 34.750 -9.186 19.382 1.00 0.00 H new ATOM 0 HD12 LEU X 6 35.842 -10.119 18.331 1.00 0.00 H new ATOM 0 HD13 LEU X 6 35.359 -8.469 17.872 1.00 0.00 H new ATOM 0 HD21 LEU X 6 32.405 -8.724 18.659 1.00 0.00 H new ATOM 0 HD22 LEU X 6 33.014 -8.003 17.150 1.00 0.00 H new ATOM 0 HD23 LEU X 6 31.822 -9.323 17.088 1.00 0.00 H new ATOM 79 N CYS X 7 33.694 -10.117 13.231 1.00 0.00 N ATOM 80 CA CYS X 7 34.062 -10.225 11.825 1.00 0.00 C ATOM 81 C CYS X 7 32.857 -10.633 10.979 1.00 0.00 C ATOM 82 O CYS X 7 31.836 -11.091 11.500 1.00 0.00 O ATOM 83 CB CYS X 7 35.179 -11.253 11.666 1.00 0.00 C ATOM 84 SG CYS X 7 36.277 -10.770 10.310 1.00 0.00 S ATOM 0 H CYS X 7 33.659 -9.160 13.583 1.00 0.00 H new ATOM 0 HA CYS X 7 34.410 -9.251 11.480 1.00 0.00 H new ATOM 0 HB2 CYS X 7 35.746 -11.332 12.593 1.00 0.00 H new ATOM 0 HB3 CYS X 7 34.754 -12.237 11.468 1.00 0.00 H new ATOM 89 N GLY X 8 32.980 -10.463 9.668 1.00 0.00 N ATOM 90 CA GLY X 8 31.898 -10.815 8.760 1.00 0.00 C ATOM 91 C GLY X 8 30.632 -10.023 9.078 1.00 0.00 C ATOM 92 O GLY X 8 30.664 -8.792 9.201 1.00 0.00 O ATOM 0 H GLY X 8 33.812 -10.086 9.214 1.00 0.00 H new ATOM 0 HA2 GLY X 8 32.204 -10.620 7.732 1.00 0.00 H new ATOM 0 HA3 GLY X 8 31.691 -11.883 8.833 1.00 0.00 H new ATOM 96 N ALA X 9 29.520 -10.735 9.210 1.00 0.00 N ATOM 97 CA ALA X 9 28.244 -10.101 9.511 1.00 0.00 C ATOM 98 C ALA X 9 28.327 -9.346 10.831 1.00 0.00 C ATOM 99 O ALA X 9 27.728 -8.281 10.984 1.00 0.00 O ATOM 100 CB ALA X 9 27.135 -11.152 9.590 1.00 0.00 C ATOM 0 H ALA X 9 29.476 -11.749 9.114 1.00 0.00 H new ATOM 0 HA ALA X 9 28.013 -9.397 8.711 1.00 0.00 H new ATOM 0 HB1 ALA X 9 26.187 -10.664 9.816 1.00 0.00 H new ATOM 0 HB2 ALA X 9 27.058 -11.672 8.635 1.00 0.00 H new ATOM 0 HB3 ALA X 9 27.370 -11.870 10.376 1.00 0.00 H new ATOM 106 N GLU X 10 29.074 -9.901 11.778 1.00 0.00 N ATOM 107 CA GLU X 10 29.228 -9.273 13.081 1.00 0.00 C ATOM 108 C GLU X 10 29.899 -7.916 12.932 1.00 0.00 C ATOM 109 O GLU X 10 29.579 -6.976 13.650 1.00 0.00 O ATOM 110 CB GLU X 10 30.063 -10.163 13.999 1.00 0.00 C ATOM 111 CG GLU X 10 29.287 -11.445 14.310 1.00 0.00 C ATOM 112 CD GLU X 10 28.096 -11.129 15.206 1.00 0.00 C ATOM 113 OE1 GLU X 10 28.125 -10.097 15.856 1.00 0.00 O ATOM 114 OE2 GLU X 10 27.170 -11.923 15.229 1.00 0.00 O ATOM 0 H GLU X 10 29.579 -10.780 11.668 1.00 0.00 H new ATOM 0 HA GLU X 10 28.240 -9.136 13.521 1.00 0.00 H new ATOM 0 HB2 GLU X 10 31.012 -10.406 13.522 1.00 0.00 H new ATOM 0 HB3 GLU X 10 30.297 -9.633 14.923 1.00 0.00 H new ATOM 0 HG2 GLU X 10 28.944 -11.906 13.384 1.00 0.00 H new ATOM 0 HG3 GLU X 10 29.941 -12.166 14.801 1.00 0.00 H new ATOM 121 N LEU X 11 30.843 -7.821 12.002 1.00 0.00 N ATOM 122 CA LEU X 11 31.548 -6.568 11.786 1.00 0.00 C ATOM 123 C LEU X 11 30.590 -5.495 11.284 1.00 0.00 C ATOM 124 O LEU X 11 30.548 -4.389 11.824 1.00 0.00 O ATOM 125 CB LEU X 11 32.672 -6.774 10.759 1.00 0.00 C ATOM 126 CG LEU X 11 33.861 -5.857 11.078 1.00 0.00 C ATOM 127 CD1 LEU X 11 33.375 -4.414 11.223 1.00 0.00 C ATOM 128 CD2 LEU X 11 34.532 -6.307 12.383 1.00 0.00 C ATOM 0 H LEU X 11 31.133 -8.587 11.394 1.00 0.00 H new ATOM 0 HA LEU X 11 31.975 -6.242 12.735 1.00 0.00 H new ATOM 0 HB2 LEU X 11 32.995 -7.815 10.767 1.00 0.00 H new ATOM 0 HB3 LEU X 11 32.300 -6.563 9.756 1.00 0.00 H new ATOM 0 HG LEU X 11 34.584 -5.915 10.264 1.00 0.00 H new ATOM 0 HD11 LEU X 11 34.222 -3.766 11.449 1.00 0.00 H new ATOM 0 HD12 LEU X 11 32.910 -4.091 10.291 1.00 0.00 H new ATOM 0 HD13 LEU X 11 32.646 -4.355 12.032 1.00 0.00 H new ATOM 0 HD21 LEU X 11 35.375 -5.652 12.603 1.00 0.00 H new ATOM 0 HD22 LEU X 11 33.811 -6.257 13.199 1.00 0.00 H new ATOM 0 HD23 LEU X 11 34.887 -7.332 12.275 1.00 0.00 H new ATOM 140 N VAL X 12 29.827 -5.827 10.256 1.00 0.00 N ATOM 141 CA VAL X 12 28.877 -4.873 9.698 1.00 0.00 C ATOM 142 C VAL X 12 27.823 -4.483 10.727 1.00 0.00 C ATOM 143 O VAL X 12 27.495 -3.305 10.889 1.00 0.00 O ATOM 144 CB VAL X 12 28.200 -5.474 8.468 1.00 0.00 C ATOM 145 CG1 VAL X 12 26.956 -4.655 8.114 1.00 0.00 C ATOM 146 CG2 VAL X 12 29.177 -5.422 7.289 1.00 0.00 C ATOM 0 H VAL X 12 29.844 -6.736 9.794 1.00 0.00 H new ATOM 0 HA VAL X 12 29.425 -3.975 9.411 1.00 0.00 H new ATOM 0 HB VAL X 12 27.913 -6.504 8.677 1.00 0.00 H new ATOM 0 HG11 VAL X 12 26.475 -5.086 7.236 1.00 0.00 H new ATOM 0 HG12 VAL X 12 26.260 -4.669 8.953 1.00 0.00 H new ATOM 0 HG13 VAL X 12 27.246 -3.626 7.901 1.00 0.00 H new ATOM 0 HG21 VAL X 12 28.703 -5.849 6.405 1.00 0.00 H new ATOM 0 HG22 VAL X 12 29.451 -4.386 7.089 1.00 0.00 H new ATOM 0 HG23 VAL X 12 30.072 -5.994 7.533 1.00 0.00 H new ATOM 156 N ASP X 13 27.290 -5.484 11.417 1.00 0.00 N ATOM 157 CA ASP X 13 26.267 -5.247 12.423 1.00 0.00 C ATOM 158 C ASP X 13 26.823 -4.434 13.588 1.00 0.00 C ATOM 159 O ASP X 13 26.166 -3.524 14.089 1.00 0.00 O ATOM 160 CB ASP X 13 25.727 -6.579 12.943 1.00 0.00 C ATOM 161 CG ASP X 13 24.511 -6.339 13.833 1.00 0.00 C ATOM 162 OD1 ASP X 13 24.255 -5.190 14.156 1.00 0.00 O ATOM 163 OD2 ASP X 13 23.854 -7.306 14.177 1.00 0.00 O ATOM 0 H ASP X 13 27.549 -6.463 11.298 1.00 0.00 H new ATOM 0 HA ASP X 13 25.460 -4.681 11.958 1.00 0.00 H new ATOM 0 HB2 ASP X 13 25.454 -7.221 12.106 1.00 0.00 H new ATOM 0 HB3 ASP X 13 26.502 -7.100 13.505 1.00 0.00 H new ATOM 168 N ALA X 14 28.033 -4.774 14.021 1.00 0.00 N ATOM 169 CA ALA X 14 28.656 -4.074 15.132 1.00 0.00 C ATOM 170 C ALA X 14 28.845 -2.598 14.811 1.00 0.00 C ATOM 171 O ALA X 14 28.583 -1.738 15.650 1.00 0.00 O ATOM 172 CB ALA X 14 30.015 -4.701 15.443 1.00 0.00 C ATOM 0 H ALA X 14 28.596 -5.525 13.621 1.00 0.00 H new ATOM 0 HA ALA X 14 28.000 -4.161 15.998 1.00 0.00 H new ATOM 0 HB1 ALA X 14 30.477 -4.172 16.277 1.00 0.00 H new ATOM 0 HB2 ALA X 14 29.880 -5.749 15.709 1.00 0.00 H new ATOM 0 HB3 ALA X 14 30.658 -4.629 14.566 1.00 0.00 H new ATOM 178 N LEU X 15 29.296 -2.309 13.593 1.00 0.00 N ATOM 179 CA LEU X 15 29.507 -0.929 13.181 1.00 0.00 C ATOM 180 C LEU X 15 28.192 -0.162 13.180 1.00 0.00 C ATOM 181 O LEU X 15 28.132 0.981 13.631 1.00 0.00 O ATOM 182 CB LEU X 15 30.124 -0.898 11.780 1.00 0.00 C ATOM 183 CG LEU X 15 31.574 -1.379 11.846 1.00 0.00 C ATOM 184 CD1 LEU X 15 32.086 -1.660 10.433 1.00 0.00 C ATOM 185 CD2 LEU X 15 32.440 -0.288 12.483 1.00 0.00 C ATOM 0 H LEU X 15 29.520 -3.006 12.882 1.00 0.00 H new ATOM 0 HA LEU X 15 30.186 -0.454 13.890 1.00 0.00 H new ATOM 0 HB2 LEU X 15 29.550 -1.533 11.105 1.00 0.00 H new ATOM 0 HB3 LEU X 15 30.084 0.114 11.377 1.00 0.00 H new ATOM 0 HG LEU X 15 31.626 -2.290 12.442 1.00 0.00 H new ATOM 0 HD11 LEU X 15 33.120 -2.003 10.482 1.00 0.00 H new ATOM 0 HD12 LEU X 15 31.470 -2.430 9.969 1.00 0.00 H new ATOM 0 HD13 LEU X 15 32.034 -0.748 9.839 1.00 0.00 H new ATOM 0 HD21 LEU X 15 33.475 -0.627 12.532 1.00 0.00 H new ATOM 0 HD22 LEU X 15 32.383 0.619 11.881 1.00 0.00 H new ATOM 0 HD23 LEU X 15 32.079 -0.078 13.490 1.00 0.00 H new ATOM 197 N GLN X 16 27.139 -0.801 12.677 1.00 0.00 N ATOM 198 CA GLN X 16 25.824 -0.171 12.632 1.00 0.00 C ATOM 199 C GLN X 16 25.295 0.058 14.039 1.00 0.00 C ATOM 200 O GLN X 16 24.721 1.101 14.329 1.00 0.00 O ATOM 201 CB GLN X 16 24.849 -1.048 11.851 1.00 0.00 C ATOM 202 CG GLN X 16 23.509 -0.324 11.721 1.00 0.00 C ATOM 203 CD GLN X 16 22.558 -1.144 10.857 1.00 0.00 C ATOM 204 OE1 GLN X 16 22.955 -2.164 10.295 1.00 0.00 O ATOM 205 NE2 GLN X 16 21.319 -0.759 10.718 1.00 0.00 N ATOM 0 H GLN X 16 27.170 -1.747 12.298 1.00 0.00 H new ATOM 0 HA GLN X 16 25.920 0.793 12.132 1.00 0.00 H new ATOM 0 HB2 GLN X 16 25.253 -1.270 10.863 1.00 0.00 H new ATOM 0 HB3 GLN X 16 24.712 -2.002 12.361 1.00 0.00 H new ATOM 0 HG2 GLN X 16 23.074 -0.167 12.708 1.00 0.00 H new ATOM 0 HG3 GLN X 16 23.659 0.661 11.278 1.00 0.00 H new ATOM 0 HE21 GLN X 16 20.992 0.087 11.185 1.00 0.00 H new ATOM 0 HE22 GLN X 16 20.677 -1.304 10.142 1.00 0.00 H new ATOM 214 N PHE X 17 25.490 -0.923 14.910 1.00 0.00 N ATOM 215 CA PHE X 17 25.035 -0.807 16.292 1.00 0.00 C ATOM 216 C PHE X 17 25.751 0.325 17.019 1.00 0.00 C ATOM 217 O PHE X 17 25.117 1.169 17.652 1.00 0.00 O ATOM 218 CB PHE X 17 25.294 -2.120 17.030 1.00 0.00 C ATOM 219 CG PHE X 17 25.138 -1.902 18.516 1.00 0.00 C ATOM 220 CD1 PHE X 17 23.872 -1.955 19.114 1.00 0.00 C ATOM 221 CD2 PHE X 17 26.272 -1.642 19.301 1.00 0.00 C ATOM 222 CE1 PHE X 17 23.737 -1.746 20.492 1.00 0.00 C ATOM 223 CE2 PHE X 17 26.137 -1.434 20.679 1.00 0.00 C ATOM 224 CZ PHE X 17 24.871 -1.490 21.275 1.00 0.00 C ATOM 0 H PHE X 17 25.957 -1.803 14.688 1.00 0.00 H new ATOM 0 HA PHE X 17 23.967 -0.587 16.277 1.00 0.00 H new ATOM 0 HB2 PHE X 17 24.597 -2.885 16.689 1.00 0.00 H new ATOM 0 HB3 PHE X 17 26.298 -2.482 16.808 1.00 0.00 H new ATOM 0 HD1 PHE X 17 22.999 -2.157 18.511 1.00 0.00 H new ATOM 0 HD2 PHE X 17 27.249 -1.602 18.842 1.00 0.00 H new ATOM 0 HE1 PHE X 17 22.760 -1.782 20.951 1.00 0.00 H new ATOM 0 HE2 PHE X 17 27.009 -1.230 21.282 1.00 0.00 H new ATOM 0 HZ PHE X 17 24.768 -1.336 22.339 1.00 0.00 H new ATOM 234 N VAL X 18 27.076 0.323 16.940 1.00 0.00 N ATOM 235 CA VAL X 18 27.868 1.345 17.612 1.00 0.00 C ATOM 236 C VAL X 18 27.600 2.728 17.029 1.00 0.00 C ATOM 237 O VAL X 18 27.344 3.683 17.763 1.00 0.00 O ATOM 238 CB VAL X 18 29.358 1.016 17.474 1.00 0.00 C ATOM 239 CG1 VAL X 18 30.189 2.173 18.030 1.00 0.00 C ATOM 240 CG2 VAL X 18 29.677 -0.260 18.253 1.00 0.00 C ATOM 0 H VAL X 18 27.620 -0.367 16.423 1.00 0.00 H new ATOM 0 HA VAL X 18 27.583 1.355 18.664 1.00 0.00 H new ATOM 0 HB VAL X 18 29.599 0.867 16.421 1.00 0.00 H new ATOM 0 HG11 VAL X 18 31.249 1.939 17.932 1.00 0.00 H new ATOM 0 HG12 VAL X 18 29.965 3.083 17.473 1.00 0.00 H new ATOM 0 HG13 VAL X 18 29.946 2.323 19.082 1.00 0.00 H new ATOM 0 HG21 VAL X 18 30.737 -0.492 18.153 1.00 0.00 H new ATOM 0 HG22 VAL X 18 29.435 -0.114 19.306 1.00 0.00 H new ATOM 0 HG23 VAL X 18 29.086 -1.086 17.856 1.00 0.00 H new ATOM 250 N CYS X 19 27.663 2.830 15.709 1.00 0.00 N ATOM 251 CA CYS X 19 27.436 4.100 15.039 1.00 0.00 C ATOM 252 C CYS X 19 25.981 4.535 15.199 1.00 0.00 C ATOM 253 O CYS X 19 25.691 5.715 15.399 1.00 0.00 O ATOM 254 CB CYS X 19 27.767 3.968 13.548 1.00 0.00 C ATOM 255 SG CYS X 19 29.535 3.639 13.316 1.00 0.00 S ATOM 0 H CYS X 19 27.869 2.051 15.084 1.00 0.00 H new ATOM 0 HA CYS X 19 28.083 4.851 15.492 1.00 0.00 H new ATOM 0 HB2 CYS X 19 27.180 3.161 13.109 1.00 0.00 H new ATOM 0 HB3 CYS X 19 27.490 4.884 13.026 1.00 0.00 H new ATOM 260 N GLY X 20 25.073 3.576 15.112 1.00 0.00 N ATOM 261 CA GLY X 20 23.649 3.866 15.246 1.00 0.00 C ATOM 262 C GLY X 20 23.186 4.825 14.158 1.00 0.00 C ATOM 263 O GLY X 20 23.408 4.587 12.971 1.00 0.00 O ATOM 0 H GLY X 20 25.292 2.593 14.950 1.00 0.00 H new ATOM 0 HA2 GLY X 20 23.078 2.940 15.187 1.00 0.00 H new ATOM 0 HA3 GLY X 20 23.453 4.300 16.227 1.00 0.00 H new ATOM 267 N ASP X 21 22.550 5.913 14.573 1.00 0.00 N ATOM 268 CA ASP X 21 22.051 6.907 13.629 1.00 0.00 C ATOM 269 C ASP X 21 23.193 7.458 12.784 1.00 0.00 C ATOM 270 O ASP X 21 23.014 7.769 11.607 1.00 0.00 O ATOM 271 CB ASP X 21 21.368 8.051 14.380 1.00 0.00 C ATOM 272 CG ASP X 21 20.040 7.577 14.959 1.00 0.00 C ATOM 273 OD1 ASP X 21 19.603 6.502 14.582 1.00 0.00 O ATOM 274 OD2 ASP X 21 19.479 8.296 15.769 1.00 0.00 O ATOM 0 H ASP X 21 22.368 6.130 15.553 1.00 0.00 H new ATOM 0 HA ASP X 21 21.326 6.426 12.973 1.00 0.00 H new ATOM 0 HB2 ASP X 21 22.016 8.409 15.180 1.00 0.00 H new ATOM 0 HB3 ASP X 21 21.201 8.891 13.705 1.00 0.00 H new ATOM 279 N ARG X 22 24.366 7.584 13.393 1.00 0.00 N ATOM 280 CA ARG X 22 25.526 8.104 12.683 1.00 0.00 C ATOM 281 C ARG X 22 25.873 7.210 11.495 1.00 0.00 C ATOM 282 O ARG X 22 26.241 7.699 10.427 1.00 0.00 O ATOM 283 CB ARG X 22 26.729 8.174 13.628 1.00 0.00 C ATOM 284 CG ARG X 22 26.500 9.273 14.664 1.00 0.00 C ATOM 285 CD ARG X 22 27.796 9.530 15.435 1.00 0.00 C ATOM 286 NE ARG X 22 28.158 8.349 16.210 1.00 0.00 N ATOM 287 CZ ARG X 22 27.633 8.115 17.415 1.00 0.00 C ATOM 288 NH1 ARG X 22 26.758 8.940 17.938 1.00 0.00 N ATOM 289 NH2 ARG X 22 27.986 7.050 18.078 1.00 0.00 N ATOM 0 H ARG X 22 24.538 7.336 14.367 1.00 0.00 H new ATOM 0 HA ARG X 22 25.285 9.103 12.319 1.00 0.00 H new ATOM 0 HB2 ARG X 22 26.870 7.214 14.125 1.00 0.00 H new ATOM 0 HB3 ARG X 22 27.638 8.377 13.062 1.00 0.00 H new ATOM 0 HG2 ARG X 22 26.170 10.188 14.172 1.00 0.00 H new ATOM 0 HG3 ARG X 22 25.708 8.978 15.352 1.00 0.00 H new ATOM 0 HD2 ARG X 22 28.598 9.779 14.741 1.00 0.00 H new ATOM 0 HD3 ARG X 22 27.671 10.386 16.098 1.00 0.00 H new ATOM 0 HE ARG X 22 28.829 7.686 15.822 1.00 0.00 H new ATOM 0 HH11 ARG X 22 26.471 9.772 17.423 1.00 0.00 H new ATOM 0 HH12 ARG X 22 26.365 8.749 18.860 1.00 0.00 H new ATOM 0 HH21 ARG X 22 28.661 6.399 17.676 1.00 0.00 H new ATOM 0 HH22 ARG X 22 27.588 6.867 18.999 1.00 0.00 H new ATOM 303 N GLY X 23 25.753 5.900 11.685 1.00 0.00 N ATOM 304 CA GLY X 23 26.056 4.954 10.617 1.00 0.00 C ATOM 305 C GLY X 23 27.552 4.933 10.316 1.00 0.00 C ATOM 306 O GLY X 23 28.344 5.571 11.009 1.00 0.00 O ATOM 0 H GLY X 23 25.451 5.472 12.560 1.00 0.00 H new ATOM 0 HA2 GLY X 23 25.725 3.956 10.905 1.00 0.00 H new ATOM 0 HA3 GLY X 23 25.504 5.226 9.717 1.00 0.00 H new ATOM 310 N PHE X 24 27.931 4.203 9.272 1.00 0.00 N ATOM 311 CA PHE X 24 29.334 4.114 8.884 1.00 0.00 C ATOM 312 C PHE X 24 29.461 3.839 7.391 1.00 0.00 C ATOM 313 O PHE X 24 28.523 3.354 6.757 1.00 0.00 O ATOM 314 CB PHE X 24 30.022 3.000 9.676 1.00 0.00 C ATOM 315 CG PHE X 24 29.411 1.670 9.315 1.00 0.00 C ATOM 316 CD1 PHE X 24 30.010 0.865 8.341 1.00 0.00 C ATOM 317 CD2 PHE X 24 28.241 1.241 9.953 1.00 0.00 C ATOM 318 CE1 PHE X 24 29.441 -0.364 8.002 1.00 0.00 C ATOM 319 CE2 PHE X 24 27.672 0.010 9.614 1.00 0.00 C ATOM 320 CZ PHE X 24 28.273 -0.794 8.640 1.00 0.00 C ATOM 0 H PHE X 24 27.292 3.668 8.684 1.00 0.00 H new ATOM 0 HA PHE X 24 29.816 5.066 9.105 1.00 0.00 H new ATOM 0 HB2 PHE X 24 31.090 2.992 9.458 1.00 0.00 H new ATOM 0 HB3 PHE X 24 29.916 3.182 10.745 1.00 0.00 H new ATOM 0 HD1 PHE X 24 30.914 1.194 7.850 1.00 0.00 H new ATOM 0 HD2 PHE X 24 27.778 1.861 10.707 1.00 0.00 H new ATOM 0 HE1 PHE X 24 29.903 -0.983 7.247 1.00 0.00 H new ATOM 0 HE2 PHE X 24 26.768 -0.320 10.104 1.00 0.00 H new ATOM 0 HZ PHE X 24 27.835 -1.747 8.381 1.00 0.00 H new ATOM 330 N TYR X 25 30.626 4.148 6.835 1.00 0.00 N ATOM 331 CA TYR X 25 30.867 3.926 5.414 1.00 0.00 C ATOM 332 C TYR X 25 32.149 3.125 5.202 1.00 0.00 C ATOM 333 O TYR X 25 32.322 2.477 4.171 1.00 0.00 O ATOM 334 CB TYR X 25 30.977 5.268 4.689 1.00 0.00 C ATOM 335 CG TYR X 25 32.149 6.042 5.242 1.00 0.00 C ATOM 336 CD1 TYR X 25 33.417 5.901 4.666 1.00 0.00 C ATOM 337 CD2 TYR X 25 31.968 6.902 6.333 1.00 0.00 C ATOM 338 CE1 TYR X 25 34.504 6.619 5.179 1.00 0.00 C ATOM 339 CE2 TYR X 25 33.055 7.620 6.846 1.00 0.00 C ATOM 340 CZ TYR X 25 34.323 7.479 6.268 1.00 0.00 C ATOM 341 OH TYR X 25 35.394 8.188 6.774 1.00 0.00 O ATOM 0 H TYR X 25 31.414 4.550 7.342 1.00 0.00 H new ATOM 0 HA TYR X 25 30.029 3.359 5.008 1.00 0.00 H new ATOM 0 HB2 TYR X 25 31.106 5.106 3.619 1.00 0.00 H new ATOM 0 HB3 TYR X 25 30.057 5.839 4.816 1.00 0.00 H new ATOM 0 HD1 TYR X 25 33.557 5.238 3.825 1.00 0.00 H new ATOM 0 HD2 TYR X 25 30.990 7.011 6.778 1.00 0.00 H new ATOM 0 HE1 TYR X 25 35.482 6.509 4.734 1.00 0.00 H new ATOM 0 HE2 TYR X 25 32.916 8.283 7.687 1.00 0.00 H new ATOM 0 HH TYR X 25 35.095 8.738 7.528 1.00 0.00 H new ATOM 613 N ILE X 44 41.769 -1.498 10.499 1.00 0.00 N ATOM 614 CA ILE X 44 40.657 -1.449 11.434 1.00 0.00 C ATOM 615 C ILE X 44 39.872 -2.754 11.406 1.00 0.00 C ATOM 616 O ILE X 44 39.556 -3.320 12.452 1.00 0.00 O ATOM 617 CB ILE X 44 39.737 -0.284 11.072 1.00 0.00 C ATOM 618 CG1 ILE X 44 40.435 1.041 11.389 1.00 0.00 C ATOM 619 CG2 ILE X 44 38.445 -0.386 11.867 1.00 0.00 C ATOM 620 CD1 ILE X 44 39.657 2.197 10.755 1.00 0.00 C ATOM 0 HA ILE X 44 41.052 -1.306 12.440 1.00 0.00 H new ATOM 0 HB ILE X 44 39.508 -0.324 10.007 1.00 0.00 H new ATOM 0 HG12 ILE X 44 40.498 1.181 12.468 1.00 0.00 H new ATOM 0 HG13 ILE X 44 41.456 1.025 11.009 1.00 0.00 H new ATOM 0 HG21 ILE X 44 37.791 0.446 11.607 1.00 0.00 H new ATOM 0 HG22 ILE X 44 37.947 -1.326 11.632 1.00 0.00 H new ATOM 0 HG23 ILE X 44 38.670 -0.351 12.933 1.00 0.00 H new ATOM 0 HD11 ILE X 44 40.156 3.139 10.982 1.00 0.00 H new ATOM 0 HD12 ILE X 44 39.617 2.059 9.675 1.00 0.00 H new ATOM 0 HD13 ILE X 44 38.644 2.217 11.156 1.00 0.00 H new ATOM 632 N VAL X 45 39.562 -3.225 10.201 1.00 0.00 N ATOM 633 CA VAL X 45 38.817 -4.468 10.046 1.00 0.00 C ATOM 634 C VAL X 45 39.593 -5.636 10.627 1.00 0.00 C ATOM 635 O VAL X 45 39.040 -6.458 11.348 1.00 0.00 O ATOM 636 CB VAL X 45 38.534 -4.731 8.568 1.00 0.00 C ATOM 637 CG1 VAL X 45 37.999 -6.157 8.395 1.00 0.00 C ATOM 638 CG2 VAL X 45 37.482 -3.733 8.069 1.00 0.00 C ATOM 0 H VAL X 45 39.813 -2.768 9.325 1.00 0.00 H new ATOM 0 HA VAL X 45 37.875 -4.368 10.585 1.00 0.00 H new ATOM 0 HB VAL X 45 39.454 -4.615 7.995 1.00 0.00 H new ATOM 0 HG11 VAL X 45 37.797 -6.344 7.340 1.00 0.00 H new ATOM 0 HG12 VAL X 45 38.741 -6.870 8.755 1.00 0.00 H new ATOM 0 HG13 VAL X 45 37.078 -6.272 8.967 1.00 0.00 H new ATOM 0 HG21 VAL X 45 37.277 -3.917 7.014 1.00 0.00 H new ATOM 0 HG22 VAL X 45 36.564 -3.854 8.644 1.00 0.00 H new ATOM 0 HG23 VAL X 45 37.856 -2.717 8.194 1.00 0.00 H new ATOM 648 N ASP X 46 40.878 -5.701 10.301 1.00 0.00 N ATOM 649 CA ASP X 46 41.725 -6.773 10.796 1.00 0.00 C ATOM 650 C ASP X 46 41.845 -6.717 12.311 1.00 0.00 C ATOM 651 O ASP X 46 41.866 -7.749 12.973 1.00 0.00 O ATOM 652 CB ASP X 46 43.119 -6.676 10.176 1.00 0.00 C ATOM 653 CG ASP X 46 43.066 -7.078 8.707 1.00 0.00 C ATOM 654 OD1 ASP X 46 42.057 -7.627 8.299 1.00 0.00 O ATOM 655 OD2 ASP X 46 44.037 -6.830 8.010 1.00 0.00 O ATOM 0 H ASP X 46 41.352 -5.027 9.699 1.00 0.00 H new ATOM 0 HA ASP X 46 41.264 -7.720 10.514 1.00 0.00 H new ATOM 0 HB2 ASP X 46 43.497 -5.658 10.269 1.00 0.00 H new ATOM 0 HB3 ASP X 46 43.811 -7.324 10.714 1.00 0.00 H new ATOM 660 N GLU X 47 41.943 -5.509 12.857 1.00 0.00 N ATOM 661 CA GLU X 47 42.082 -5.360 14.298 1.00 0.00 C ATOM 662 C GLU X 47 40.867 -5.908 15.035 1.00 0.00 C ATOM 663 O GLU X 47 41.008 -6.703 15.962 1.00 0.00 O ATOM 664 CB GLU X 47 42.243 -3.874 14.639 1.00 0.00 C ATOM 665 CG GLU X 47 42.394 -3.700 16.151 1.00 0.00 C ATOM 666 CD GLU X 47 43.650 -4.413 16.633 1.00 0.00 C ATOM 667 OE1 GLU X 47 44.517 -4.661 15.812 1.00 0.00 O ATOM 668 OE2 GLU X 47 43.727 -4.702 17.815 1.00 0.00 O ATOM 0 H GLU X 47 41.929 -4.634 12.333 1.00 0.00 H new ATOM 0 HA GLU X 47 42.959 -5.924 14.614 1.00 0.00 H new ATOM 0 HB2 GLU X 47 43.116 -3.467 14.128 1.00 0.00 H new ATOM 0 HB3 GLU X 47 41.377 -3.315 14.285 1.00 0.00 H new ATOM 0 HG2 GLU X 47 42.449 -2.640 16.400 1.00 0.00 H new ATOM 0 HG3 GLU X 47 41.519 -4.102 16.661 1.00 0.00 H new ATOM 675 N CYS X 48 39.680 -5.478 14.621 1.00 0.00 N ATOM 676 CA CYS X 48 38.454 -5.939 15.256 1.00 0.00 C ATOM 677 C CYS X 48 38.170 -7.397 14.910 1.00 0.00 C ATOM 678 O CYS X 48 37.736 -8.182 15.755 1.00 0.00 O ATOM 679 CB CYS X 48 37.276 -5.078 14.799 1.00 0.00 C ATOM 680 SG CYS X 48 37.481 -3.397 15.438 1.00 0.00 S ATOM 0 H CYS X 48 39.542 -4.817 13.856 1.00 0.00 H new ATOM 0 HA CYS X 48 38.582 -5.854 16.335 1.00 0.00 H new ATOM 0 HB2 CYS X 48 37.223 -5.062 13.710 1.00 0.00 H new ATOM 0 HB3 CYS X 48 36.339 -5.504 15.157 1.00 0.00 H new ATOM 685 N CYS X 49 38.412 -7.753 13.650 1.00 0.00 N ATOM 686 CA CYS X 49 38.175 -9.113 13.184 1.00 0.00 C ATOM 687 C CYS X 49 39.039 -10.110 13.947 1.00 0.00 C ATOM 688 O CYS X 49 38.546 -11.130 14.427 1.00 0.00 O ATOM 689 CB CYS X 49 38.482 -9.216 11.685 1.00 0.00 C ATOM 690 SG CYS X 49 38.131 -10.897 11.108 1.00 0.00 S ATOM 0 H CYS X 49 38.771 -7.118 12.937 1.00 0.00 H new ATOM 0 HA CYS X 49 37.126 -9.352 13.361 1.00 0.00 H new ATOM 0 HB2 CYS X 49 37.880 -8.497 11.130 1.00 0.00 H new ATOM 0 HB3 CYS X 49 39.527 -8.968 11.499 1.00 0.00 H new ATOM 695 N PHE X 50 40.332 -9.808 14.053 1.00 0.00 N ATOM 696 CA PHE X 50 41.248 -10.695 14.760 1.00 0.00 C ATOM 697 C PHE X 50 41.262 -10.369 16.250 1.00 0.00 C ATOM 698 O PHE X 50 40.818 -11.164 17.079 1.00 0.00 O ATOM 699 CB PHE X 50 42.656 -10.534 14.178 1.00 0.00 C ATOM 700 CG PHE X 50 42.720 -11.206 12.828 1.00 0.00 C ATOM 701 CD1 PHE X 50 42.197 -10.553 11.703 1.00 0.00 C ATOM 702 CD2 PHE X 50 43.303 -12.471 12.696 1.00 0.00 C ATOM 703 CE1 PHE X 50 42.256 -11.163 10.446 1.00 0.00 C ATOM 704 CE2 PHE X 50 43.363 -13.083 11.437 1.00 0.00 C ATOM 705 CZ PHE X 50 42.837 -12.431 10.313 1.00 0.00 C ATOM 0 H PHE X 50 40.762 -8.969 13.664 1.00 0.00 H new ATOM 0 HA PHE X 50 40.915 -11.725 14.636 1.00 0.00 H new ATOM 0 HB2 PHE X 50 42.903 -9.477 14.082 1.00 0.00 H new ATOM 0 HB3 PHE X 50 43.392 -10.974 14.851 1.00 0.00 H new ATOM 0 HD1 PHE X 50 41.747 -9.577 11.807 1.00 0.00 H new ATOM 0 HD2 PHE X 50 43.706 -12.975 13.562 1.00 0.00 H new ATOM 0 HE1 PHE X 50 41.855 -10.658 9.580 1.00 0.00 H new ATOM 0 HE2 PHE X 50 43.815 -14.058 11.332 1.00 0.00 H new ATOM 0 HZ PHE X 50 42.880 -12.906 9.344 1.00 0.00 H new ATOM 715 N ARG X 51 41.778 -9.187 16.584 1.00 0.00 N ATOM 716 CA ARG X 51 41.847 -8.757 17.974 1.00 0.00 C ATOM 717 C ARG X 51 40.502 -8.208 18.437 1.00 0.00 C ATOM 718 O ARG X 51 39.622 -7.923 17.627 1.00 0.00 O ATOM 719 CB ARG X 51 42.923 -7.678 18.141 1.00 0.00 C ATOM 720 CG ARG X 51 44.212 -8.318 18.669 1.00 0.00 C ATOM 721 CD ARG X 51 44.793 -9.245 17.606 1.00 0.00 C ATOM 722 NE ARG X 51 46.136 -9.673 17.979 1.00 0.00 N ATOM 723 CZ ARG X 51 46.802 -10.576 17.258 1.00 0.00 C ATOM 724 NH1 ARG X 51 46.260 -11.105 16.188 1.00 0.00 N ATOM 725 NH2 ARG X 51 48.002 -10.938 17.622 1.00 0.00 N ATOM 0 H ARG X 51 42.152 -8.516 15.913 1.00 0.00 H new ATOM 0 HA ARG X 51 42.103 -9.623 18.584 1.00 0.00 H new ATOM 0 HB2 ARG X 51 43.113 -7.188 17.186 1.00 0.00 H new ATOM 0 HB3 ARG X 51 42.577 -6.909 18.831 1.00 0.00 H new ATOM 0 HG2 ARG X 51 44.935 -7.544 18.927 1.00 0.00 H new ATOM 0 HG3 ARG X 51 44.005 -8.878 19.581 1.00 0.00 H new ATOM 0 HD2 ARG X 51 44.149 -10.116 17.483 1.00 0.00 H new ATOM 0 HD3 ARG X 51 44.822 -8.732 16.645 1.00 0.00 H new ATOM 0 HE ARG X 51 46.575 -9.274 18.808 1.00 0.00 H new ATOM 0 HH11 ARG X 51 45.322 -10.827 15.901 1.00 0.00 H new ATOM 0 HH12 ARG X 51 46.777 -11.795 15.643 1.00 0.00 H new ATOM 0 HH21 ARG X 51 48.427 -10.531 18.455 1.00 0.00 H new ATOM 0 HH22 ARG X 51 48.515 -11.628 17.073 1.00 0.00 H new ATOM 739 N SER X 52 40.345 -8.062 19.746 1.00 0.00 N ATOM 740 CA SER X 52 39.100 -7.541 20.296 1.00 0.00 C ATOM 741 C SER X 52 39.206 -6.033 20.501 1.00 0.00 C ATOM 742 O SER X 52 39.532 -5.568 21.592 1.00 0.00 O ATOM 743 CB SER X 52 38.796 -8.221 21.630 1.00 0.00 C ATOM 744 OG SER X 52 38.543 -9.602 21.406 1.00 0.00 O ATOM 0 H SER X 52 41.055 -8.294 20.440 1.00 0.00 H new ATOM 0 HA SER X 52 38.292 -7.748 19.594 1.00 0.00 H new ATOM 0 HB2 SER X 52 39.637 -8.100 22.313 1.00 0.00 H new ATOM 0 HB3 SER X 52 37.932 -7.753 22.101 1.00 0.00 H new ATOM 0 HG SER X 52 38.349 -10.042 22.260 1.00 0.00 H new ATOM 750 N CYS X 53 38.930 -5.275 19.444 1.00 0.00 N ATOM 751 CA CYS X 53 39.001 -3.821 19.524 1.00 0.00 C ATOM 752 C CYS X 53 37.894 -3.279 20.423 1.00 0.00 C ATOM 753 O CYS X 53 36.810 -3.856 20.505 1.00 0.00 O ATOM 754 CB CYS X 53 38.874 -3.220 18.119 1.00 0.00 C ATOM 755 SG CYS X 53 37.239 -3.593 17.435 1.00 0.00 S ATOM 0 H CYS X 53 38.658 -5.639 18.531 1.00 0.00 H new ATOM 0 HA CYS X 53 39.963 -3.540 19.953 1.00 0.00 H new ATOM 0 HB2 CYS X 53 39.023 -2.141 18.161 1.00 0.00 H new ATOM 0 HB3 CYS X 53 39.650 -3.624 17.469 1.00 0.00 H new ATOM 760 N ASP X 54 38.180 -2.172 21.103 1.00 0.00 N ATOM 761 CA ASP X 54 37.204 -1.565 21.999 1.00 0.00 C ATOM 762 C ASP X 54 36.035 -0.975 21.214 1.00 0.00 C ATOM 763 O ASP X 54 36.219 -0.396 20.144 1.00 0.00 O ATOM 764 CB ASP X 54 37.871 -0.465 22.828 1.00 0.00 C ATOM 765 CG ASP X 54 38.827 -1.086 23.839 1.00 0.00 C ATOM 766 OD1 ASP X 54 38.717 -2.278 24.079 1.00 0.00 O ATOM 767 OD2 ASP X 54 39.663 -0.363 24.358 1.00 0.00 O ATOM 0 H ASP X 54 39.073 -1.681 21.051 1.00 0.00 H new ATOM 0 HA ASP X 54 36.821 -2.341 22.661 1.00 0.00 H new ATOM 0 HB2 ASP X 54 38.413 0.218 22.174 1.00 0.00 H new ATOM 0 HB3 ASP X 54 37.113 0.123 23.345 1.00 0.00 H new ATOM 772 N LEU X 55 34.832 -1.120 21.758 1.00 0.00 N ATOM 773 CA LEU X 55 33.641 -0.594 21.100 1.00 0.00 C ATOM 774 C LEU X 55 33.710 0.927 21.009 1.00 0.00 C ATOM 775 O LEU X 55 33.332 1.514 19.996 1.00 0.00 O ATOM 776 CB LEU X 55 32.392 -1.004 21.882 1.00 0.00 C ATOM 777 CG LEU X 55 32.160 -2.510 21.730 1.00 0.00 C ATOM 778 CD1 LEU X 55 31.084 -2.963 22.720 1.00 0.00 C ATOM 779 CD2 LEU X 55 31.695 -2.813 20.301 1.00 0.00 C ATOM 0 H LEU X 55 34.656 -1.593 22.644 1.00 0.00 H new ATOM 0 HA LEU X 55 33.591 -1.006 20.092 1.00 0.00 H new ATOM 0 HB2 LEU X 55 32.510 -0.749 22.935 1.00 0.00 H new ATOM 0 HB3 LEU X 55 31.525 -0.454 21.516 1.00 0.00 H new ATOM 0 HG LEU X 55 33.089 -3.043 21.932 1.00 0.00 H new ATOM 0 HD11 LEU X 55 30.918 -4.035 22.612 1.00 0.00 H new ATOM 0 HD12 LEU X 55 31.411 -2.747 23.737 1.00 0.00 H new ATOM 0 HD13 LEU X 55 30.155 -2.430 22.517 1.00 0.00 H new ATOM 0 HD21 LEU X 55 31.530 -3.885 20.192 1.00 0.00 H new ATOM 0 HD22 LEU X 55 30.766 -2.280 20.100 1.00 0.00 H new ATOM 0 HD23 LEU X 55 32.459 -2.490 19.594 1.00 0.00 H new ATOM 791 N ARG X 56 34.195 1.559 22.071 1.00 0.00 N ATOM 792 CA ARG X 56 34.303 3.012 22.090 1.00 0.00 C ATOM 793 C ARG X 56 35.204 3.496 20.953 1.00 0.00 C ATOM 794 O ARG X 56 34.848 4.425 20.229 1.00 0.00 O ATOM 795 CB ARG X 56 34.881 3.468 23.433 1.00 0.00 C ATOM 796 CG ARG X 56 34.999 4.993 23.448 1.00 0.00 C ATOM 797 CD ARG X 56 35.428 5.456 24.841 1.00 0.00 C ATOM 798 NE ARG X 56 35.648 6.899 24.841 1.00 0.00 N ATOM 799 CZ ARG X 56 34.632 7.761 24.922 1.00 0.00 C ATOM 800 NH1 ARG X 56 33.395 7.334 24.997 1.00 0.00 N ATOM 801 NH2 ARG X 56 34.871 9.045 24.917 1.00 0.00 N ATOM 0 H ARG X 56 34.516 1.095 22.921 1.00 0.00 H new ATOM 0 HA ARG X 56 33.309 3.439 21.956 1.00 0.00 H new ATOM 0 HB2 ARG X 56 34.240 3.135 24.249 1.00 0.00 H new ATOM 0 HB3 ARG X 56 35.860 3.016 23.592 1.00 0.00 H new ATOM 0 HG2 ARG X 56 35.726 5.320 22.704 1.00 0.00 H new ATOM 0 HG3 ARG X 56 34.044 5.445 23.181 1.00 0.00 H new ATOM 0 HD2 ARG X 56 34.662 5.197 25.572 1.00 0.00 H new ATOM 0 HD3 ARG X 56 36.341 4.941 25.140 1.00 0.00 H new ATOM 0 HE ARG X 56 36.601 7.257 24.778 1.00 0.00 H new ATOM 0 HH11 ARG X 56 33.200 6.333 24.994 1.00 0.00 H new ATOM 0 HH12 ARG X 56 32.627 8.003 25.059 1.00 0.00 H new ATOM 0 HH21 ARG X 56 35.830 9.385 24.851 1.00 0.00 H new ATOM 0 HH22 ARG X 56 34.098 9.708 24.979 1.00 0.00 H new ATOM 815 N ARG X 57 36.368 2.861 20.801 1.00 0.00 N ATOM 816 CA ARG X 57 37.300 3.235 19.756 1.00 0.00 C ATOM 817 C ARG X 57 36.667 3.015 18.385 1.00 0.00 C ATOM 818 O ARG X 57 36.862 3.805 17.466 1.00 0.00 O ATOM 819 CB ARG X 57 38.569 2.402 19.886 1.00 0.00 C ATOM 820 CG ARG X 57 39.664 3.044 19.044 1.00 0.00 C ATOM 821 CD ARG X 57 41.010 2.449 19.444 1.00 0.00 C ATOM 822 NE ARG X 57 41.060 1.045 19.073 1.00 0.00 N ATOM 823 CZ ARG X 57 41.416 0.653 17.845 1.00 0.00 C ATOM 824 NH1 ARG X 57 41.727 1.530 16.923 1.00 0.00 N ATOM 825 NH2 ARG X 57 41.452 -0.619 17.554 1.00 0.00 N ATOM 0 H ARG X 57 36.679 2.089 21.390 1.00 0.00 H new ATOM 0 HA ARG X 57 37.550 4.291 19.858 1.00 0.00 H new ATOM 0 HB2 ARG X 57 38.879 2.346 20.930 1.00 0.00 H new ATOM 0 HB3 ARG X 57 38.386 1.380 19.553 1.00 0.00 H new ATOM 0 HG2 ARG X 57 39.475 2.870 17.985 1.00 0.00 H new ATOM 0 HG3 ARG X 57 39.670 4.124 19.194 1.00 0.00 H new ATOM 0 HD2 ARG X 57 41.818 2.993 18.954 1.00 0.00 H new ATOM 0 HD3 ARG X 57 41.160 2.556 20.518 1.00 0.00 H new ATOM 0 HE ARG X 57 40.817 0.339 19.768 1.00 0.00 H new ATOM 0 HH11 ARG X 57 41.700 2.527 17.137 1.00 0.00 H new ATOM 0 HH12 ARG X 57 41.997 1.216 15.991 1.00 0.00 H new ATOM 0 HH21 ARG X 57 41.209 -1.311 18.263 1.00 0.00 H new ATOM 0 HH22 ARG X 57 41.723 -0.921 16.618 1.00 0.00 H new ATOM 839 N LEU X 58 35.905 1.935 18.257 1.00 0.00 N ATOM 840 CA LEU X 58 35.250 1.615 16.993 1.00 0.00 C ATOM 841 C LEU X 58 34.316 2.745 16.572 1.00 0.00 C ATOM 842 O LEU X 58 34.172 3.029 15.383 1.00 0.00 O ATOM 843 CB LEU X 58 34.452 0.316 17.126 1.00 0.00 C ATOM 844 CG LEU X 58 34.008 -0.160 15.740 1.00 0.00 C ATOM 845 CD1 LEU X 58 35.191 -0.806 15.006 1.00 0.00 C ATOM 846 CD2 LEU X 58 32.878 -1.183 15.889 1.00 0.00 C ATOM 0 H LEU X 58 35.726 1.269 19.008 1.00 0.00 H new ATOM 0 HA LEU X 58 36.020 1.490 16.232 1.00 0.00 H new ATOM 0 HB2 LEU X 58 35.062 -0.449 17.606 1.00 0.00 H new ATOM 0 HB3 LEU X 58 33.582 0.476 17.762 1.00 0.00 H new ATOM 0 HG LEU X 58 33.653 0.695 15.164 1.00 0.00 H new ATOM 0 HD11 LEU X 58 34.868 -1.142 14.021 1.00 0.00 H new ATOM 0 HD12 LEU X 58 35.993 -0.076 14.895 1.00 0.00 H new ATOM 0 HD13 LEU X 58 35.553 -1.659 15.580 1.00 0.00 H new ATOM 0 HD21 LEU X 58 32.562 -1.522 14.903 1.00 0.00 H new ATOM 0 HD22 LEU X 58 33.233 -2.035 16.469 1.00 0.00 H new ATOM 0 HD23 LEU X 58 32.034 -0.721 16.402 1.00 0.00 H new ATOM 858 N ASP X 59 33.681 3.377 17.552 1.00 0.00 N ATOM 859 CA ASP X 59 32.755 4.470 17.276 1.00 0.00 C ATOM 860 C ASP X 59 33.435 5.554 16.433 1.00 0.00 C ATOM 861 O ASP X 59 32.778 6.325 15.735 1.00 0.00 O ATOM 862 CB ASP X 59 32.260 5.082 18.589 1.00 0.00 C ATOM 863 CG ASP X 59 31.069 5.998 18.323 1.00 0.00 C ATOM 864 OD1 ASP X 59 30.726 6.170 17.165 1.00 0.00 O ATOM 865 OD2 ASP X 59 30.518 6.513 19.283 1.00 0.00 O ATOM 0 H ASP X 59 33.789 3.153 18.541 1.00 0.00 H new ATOM 0 HA ASP X 59 31.908 4.069 16.719 1.00 0.00 H new ATOM 0 HB2 ASP X 59 31.973 4.292 19.283 1.00 0.00 H new ATOM 0 HB3 ASP X 59 33.064 5.646 19.063 1.00 0.00 H new ATOM 870 N MET X 60 34.762 5.601 16.500 1.00 0.00 N ATOM 871 CA MET X 60 35.522 6.592 15.746 1.00 0.00 C ATOM 872 C MET X 60 35.266 6.438 14.255 1.00 0.00 C ATOM 873 O MET X 60 35.206 7.426 13.524 1.00 0.00 O ATOM 874 CB MET X 60 37.012 6.417 16.014 1.00 0.00 C ATOM 875 CG MET X 60 37.333 6.856 17.441 1.00 0.00 C ATOM 876 SD MET X 60 37.200 8.656 17.550 1.00 0.00 S ATOM 877 CE MET X 60 38.699 9.053 16.612 1.00 0.00 C ATOM 0 H MET X 60 35.330 4.969 17.064 1.00 0.00 H new ATOM 0 HA MET X 60 35.202 7.584 16.065 1.00 0.00 H new ATOM 0 HB2 MET X 60 37.297 5.375 15.871 1.00 0.00 H new ATOM 0 HB3 MET X 60 37.591 7.006 15.303 1.00 0.00 H new ATOM 0 HG2 MET X 60 36.645 6.385 18.143 1.00 0.00 H new ATOM 0 HG3 MET X 60 38.338 6.536 17.716 1.00 0.00 H new ATOM 0 HE1 MET X 60 39.266 9.820 17.139 1.00 0.00 H new ATOM 0 HE2 MET X 60 39.311 8.157 16.508 1.00 0.00 H new ATOM 0 HE3 MET X 60 38.423 9.421 15.624 1.00 0.00 H new ATOM 887 N TYR X 61 35.121 5.198 13.804 1.00 0.00 N ATOM 888 CA TYR X 61 34.884 4.935 12.389 1.00 0.00 C ATOM 889 C TYR X 61 33.412 5.148 12.017 1.00 0.00 C ATOM 890 O TYR X 61 32.910 4.531 11.074 1.00 0.00 O ATOM 891 CB TYR X 61 35.295 3.500 12.050 1.00 0.00 C ATOM 892 CG TYR X 61 36.540 3.135 12.829 1.00 0.00 C ATOM 893 CD1 TYR X 61 36.608 1.912 13.507 1.00 0.00 C ATOM 894 CD2 TYR X 61 37.625 4.023 12.876 1.00 0.00 C ATOM 895 CE1 TYR X 61 37.758 1.575 14.231 1.00 0.00 C ATOM 896 CE2 TYR X 61 38.774 3.688 13.600 1.00 0.00 C ATOM 897 CZ TYR X 61 38.841 2.464 14.279 1.00 0.00 C ATOM 898 OH TYR X 61 39.975 2.135 14.993 1.00 0.00 O ATOM 0 H TYR X 61 35.163 4.365 14.391 1.00 0.00 H new ATOM 0 HA TYR X 61 35.486 5.638 11.813 1.00 0.00 H new ATOM 0 HB2 TYR X 61 34.486 2.811 12.293 1.00 0.00 H new ATOM 0 HB3 TYR X 61 35.482 3.407 10.980 1.00 0.00 H new ATOM 0 HD1 TYR X 61 35.773 1.228 13.472 1.00 0.00 H new ATOM 0 HD2 TYR X 61 37.573 4.966 12.353 1.00 0.00 H new ATOM 0 HE1 TYR X 61 37.811 0.631 14.752 1.00 0.00 H new ATOM 0 HE2 TYR X 61 39.609 4.372 13.636 1.00 0.00 H new ATOM 0 HH TYR X 61 40.629 2.861 14.921 1.00 0.00 H new ATOM 908 N CYS X 62 32.728 6.029 12.746 1.00 0.00 N ATOM 909 CA CYS X 62 31.334 6.321 12.472 1.00 0.00 C ATOM 910 C CYS X 62 31.218 7.620 11.681 1.00 0.00 C ATOM 911 O CYS X 62 32.009 8.548 11.869 1.00 0.00 O ATOM 912 CB CYS X 62 30.567 6.450 13.788 1.00 0.00 C ATOM 913 SG CYS X 62 30.511 4.843 14.612 1.00 0.00 S ATOM 0 H CYS X 62 33.122 6.550 13.529 1.00 0.00 H new ATOM 0 HA CYS X 62 30.910 5.507 11.884 1.00 0.00 H new ATOM 0 HB2 CYS X 62 31.050 7.184 14.432 1.00 0.00 H new ATOM 0 HB3 CYS X 62 29.555 6.809 13.598 1.00 0.00 H new ATOM 918 N ALA X 63 30.235 7.675 10.791 1.00 0.00 N ATOM 919 CA ALA X 63 30.029 8.852 9.970 1.00 0.00 C ATOM 920 C ALA X 63 29.571 10.034 10.828 1.00 0.00 C ATOM 921 O ALA X 63 28.971 9.851 11.886 1.00 0.00 O ATOM 922 CB ALA X 63 28.971 8.562 8.902 1.00 0.00 C ATOM 0 H ALA X 63 29.572 6.918 10.623 1.00 0.00 H new ATOM 0 HA ALA X 63 30.974 9.107 9.491 1.00 0.00 H new ATOM 0 HB1 ALA X 63 28.821 9.450 8.288 1.00 0.00 H new ATOM 0 HB2 ALA X 63 29.306 7.738 8.272 1.00 0.00 H new ATOM 0 HB3 ALA X 63 28.032 8.291 9.384 1.00 0.00 H new