USER MOD reduce.3.24.130724 H: found=0, std=0, add=294, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 288 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 55 SER OG : rot 15:sc= 1.01 USER MOD Set 1.2: A 62 SER OG : rot -58:sc= 1.19 USER MOD Set 2.1: A 15 CYS SG : rot 60:sc= 0.798 USER MOD Set 2.2: A 18 CYS SG : rot -68:sc= 0.0447 USER MOD Set 2.3: A 35 CYS SG : rot 75:sc= 0.794 USER MOD Set 2.4: A 38 CYS SG : rot 123:sc= -0.0107 USER MOD Set 3.1: A 30 CYS SG : rot 90:sc= 0.373 USER MOD Set 3.2: A 32 HIS : no HD1:sc= 0.132 K(o=0.39,f=-1.9) USER MOD Set 3.3: A 56 CYS SG : rot 110:sc= -0.0242 USER MOD Set 3.4: A 59 CYS SG : rot -54:sc= -0.0918 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.00923 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 87:sc= 1.29 USER MOD Single : A 54 SER OG : rot 39:sc= 0.0609 USER MOD Single : A 63 TYR OH : rot 30:sc= -0.0388 USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 128 N GLU A 12 16.782 -2.425 0.663 1.00 0.00 N ATOM 129 CA GLU A 12 15.437 -2.436 1.225 1.00 0.00 C ATOM 130 C GLU A 12 14.386 -2.479 0.120 1.00 0.00 C ATOM 131 O GLU A 12 13.552 -1.581 0.004 1.00 0.00 O ATOM 132 CB GLU A 12 15.218 -1.202 2.104 1.00 0.00 C ATOM 133 CG GLU A 12 16.016 -1.226 3.397 1.00 0.00 C ATOM 134 CD GLU A 12 15.467 -2.220 4.402 1.00 0.00 C ATOM 135 OE1 GLU A 12 14.455 -2.882 4.090 1.00 0.00 O ATOM 136 OE2 GLU A 12 16.050 -2.337 5.500 1.00 0.00 O ATOM 0 HA GLU A 12 15.333 -3.332 1.836 1.00 0.00 H new ATOM 0 HB2 GLU A 12 15.487 -0.310 1.537 1.00 0.00 H new ATOM 0 HB3 GLU A 12 14.158 -1.120 2.343 1.00 0.00 H new ATOM 0 HG2 GLU A 12 17.054 -1.475 3.175 1.00 0.00 H new ATOM 0 HG3 GLU A 12 16.015 -0.230 3.839 1.00 0.00 H new ATOM 143 N VAL A 13 14.432 -3.531 -0.691 1.00 0.00 N ATOM 144 CA VAL A 13 13.485 -3.694 -1.788 1.00 0.00 C ATOM 145 C VAL A 13 12.850 -5.080 -1.764 1.00 0.00 C ATOM 146 O VAL A 13 12.784 -5.763 -2.787 1.00 0.00 O ATOM 147 CB VAL A 13 14.163 -3.475 -3.153 1.00 0.00 C ATOM 148 CG1 VAL A 13 14.438 -1.996 -3.382 1.00 0.00 C ATOM 149 CG2 VAL A 13 15.447 -4.285 -3.246 1.00 0.00 C ATOM 0 H VAL A 13 15.115 -4.284 -0.609 1.00 0.00 H new ATOM 0 HA VAL A 13 12.710 -2.940 -1.652 1.00 0.00 H new ATOM 0 HB VAL A 13 13.486 -3.819 -3.935 1.00 0.00 H new ATOM 0 HG11 VAL A 13 14.917 -1.861 -4.352 1.00 0.00 H new ATOM 0 HG12 VAL A 13 13.498 -1.444 -3.362 1.00 0.00 H new ATOM 0 HG13 VAL A 13 15.096 -1.622 -2.597 1.00 0.00 H new ATOM 0 HG21 VAL A 13 15.913 -4.118 -4.217 1.00 0.00 H new ATOM 0 HG22 VAL A 13 16.132 -3.974 -2.457 1.00 0.00 H new ATOM 0 HG23 VAL A 13 15.218 -5.344 -3.131 1.00 0.00 H new ATOM 159 N THR A 14 12.382 -5.491 -0.589 1.00 0.00 N ATOM 160 CA THR A 14 11.753 -6.796 -0.432 1.00 0.00 C ATOM 161 C THR A 14 10.359 -6.664 0.170 1.00 0.00 C ATOM 162 O THR A 14 10.195 -6.153 1.278 1.00 0.00 O ATOM 163 CB THR A 14 12.599 -7.724 0.460 1.00 0.00 C ATOM 164 OG1 THR A 14 13.495 -6.948 1.264 1.00 0.00 O ATOM 165 CG2 THR A 14 13.392 -8.710 -0.384 1.00 0.00 C ATOM 0 H THR A 14 12.427 -4.939 0.267 1.00 0.00 H new ATOM 0 HA THR A 14 11.677 -7.232 -1.428 1.00 0.00 H new ATOM 0 HB THR A 14 11.924 -8.284 1.107 1.00 0.00 H new ATOM 0 HG1 THR A 14 14.028 -7.545 1.829 1.00 0.00 H new ATOM 0 HG21 THR A 14 13.982 -9.355 0.268 1.00 0.00 H new ATOM 0 HG22 THR A 14 12.706 -9.319 -0.973 1.00 0.00 H new ATOM 0 HG23 THR A 14 14.057 -8.164 -1.053 1.00 0.00 H new ATOM 173 N CYS A 15 9.355 -7.130 -0.567 1.00 0.00 N ATOM 174 CA CYS A 15 7.973 -7.065 -0.106 1.00 0.00 C ATOM 175 C CYS A 15 7.842 -7.638 1.302 1.00 0.00 C ATOM 176 O CYS A 15 7.950 -8.845 1.521 1.00 0.00 O ATOM 177 CB CYS A 15 7.057 -7.826 -1.066 1.00 0.00 C ATOM 178 SG CYS A 15 5.280 -7.569 -0.759 1.00 0.00 S ATOM 0 H CYS A 15 9.473 -7.557 -1.486 1.00 0.00 H new ATOM 0 HA CYS A 15 7.673 -6.017 -0.082 1.00 0.00 H new ATOM 0 HB2 CYS A 15 7.286 -7.522 -2.087 1.00 0.00 H new ATOM 0 HB3 CYS A 15 7.277 -8.891 -0.994 1.00 0.00 H new ATOM 0 HG CYS A 15 4.997 -6.306 -0.879 1.00 0.00 H new ATOM 183 N PRO A 16 7.603 -6.753 2.281 1.00 0.00 N ATOM 184 CA PRO A 16 7.450 -7.147 3.685 1.00 0.00 C ATOM 185 C PRO A 16 6.159 -7.919 3.933 1.00 0.00 C ATOM 186 O PRO A 16 5.948 -8.461 5.019 1.00 0.00 O ATOM 187 CB PRO A 16 7.425 -5.809 4.428 1.00 0.00 C ATOM 188 CG PRO A 16 6.939 -4.825 3.421 1.00 0.00 C ATOM 189 CD PRO A 16 7.462 -5.299 2.093 1.00 0.00 C ATOM 0 HA PRO A 16 8.247 -7.816 4.010 1.00 0.00 H new ATOM 0 HB2 PRO A 16 6.764 -5.849 5.293 1.00 0.00 H new ATOM 0 HB3 PRO A 16 8.416 -5.542 4.796 1.00 0.00 H new ATOM 0 HG2 PRO A 16 5.850 -4.776 3.417 1.00 0.00 H new ATOM 0 HG3 PRO A 16 7.302 -3.823 3.648 1.00 0.00 H new ATOM 0 HD2 PRO A 16 6.772 -5.064 1.282 1.00 0.00 H new ATOM 0 HD3 PRO A 16 8.415 -4.831 1.846 1.00 0.00 H new ATOM 197 N ILE A 17 5.299 -7.966 2.922 1.00 0.00 N ATOM 198 CA ILE A 17 4.029 -8.673 3.031 1.00 0.00 C ATOM 199 C ILE A 17 4.206 -10.164 2.763 1.00 0.00 C ATOM 200 O ILE A 17 4.072 -10.989 3.668 1.00 0.00 O ATOM 201 CB ILE A 17 2.984 -8.108 2.052 1.00 0.00 C ATOM 202 CG1 ILE A 17 2.909 -6.584 2.174 1.00 0.00 C ATOM 203 CG2 ILE A 17 1.621 -8.733 2.312 1.00 0.00 C ATOM 204 CD1 ILE A 17 1.973 -5.943 1.175 1.00 0.00 C ATOM 0 H ILE A 17 5.458 -7.523 2.017 1.00 0.00 H new ATOM 0 HA ILE A 17 3.674 -8.529 4.051 1.00 0.00 H new ATOM 0 HB ILE A 17 3.289 -8.358 1.036 1.00 0.00 H new ATOM 0 HG12 ILE A 17 2.585 -6.324 3.182 1.00 0.00 H new ATOM 0 HG13 ILE A 17 3.908 -6.168 2.043 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.893 -8.323 1.612 1.00 0.00 H new ATOM 0 HG22 ILE A 17 1.685 -9.813 2.179 1.00 0.00 H new ATOM 0 HG23 ILE A 17 1.308 -8.511 3.332 1.00 0.00 H new ATOM 0 HD11 ILE A 17 1.970 -4.863 1.320 1.00 0.00 H new ATOM 0 HD12 ILE A 17 2.308 -6.172 0.163 1.00 0.00 H new ATOM 0 HD13 ILE A 17 0.965 -6.331 1.320 1.00 0.00 H new ATOM 216 N CYS A 18 4.510 -10.504 1.515 1.00 0.00 N ATOM 217 CA CYS A 18 4.707 -11.895 1.127 1.00 0.00 C ATOM 218 C CYS A 18 6.111 -12.368 1.490 1.00 0.00 C ATOM 219 O CYS A 18 6.376 -13.569 1.562 1.00 0.00 O ATOM 220 CB CYS A 18 4.472 -12.066 -0.375 1.00 0.00 C ATOM 221 SG CYS A 18 5.663 -11.168 -1.421 1.00 0.00 S ATOM 0 H CYS A 18 4.625 -9.834 0.754 1.00 0.00 H new ATOM 0 HA CYS A 18 3.986 -12.503 1.673 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.517 -13.127 -0.620 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.465 -11.726 -0.615 1.00 0.00 H new ATOM 0 HG CYS A 18 5.478 -9.888 -1.289 1.00 0.00 H new ATOM 226 N LEU A 19 7.009 -11.415 1.718 1.00 0.00 N ATOM 227 CA LEU A 19 8.388 -11.733 2.075 1.00 0.00 C ATOM 228 C LEU A 19 9.081 -12.489 0.946 1.00 0.00 C ATOM 229 O LEU A 19 9.508 -13.629 1.122 1.00 0.00 O ATOM 230 CB LEU A 19 8.425 -12.563 3.359 1.00 0.00 C ATOM 231 CG LEU A 19 7.609 -12.021 4.532 1.00 0.00 C ATOM 232 CD1 LEU A 19 7.504 -13.062 5.636 1.00 0.00 C ATOM 233 CD2 LEU A 19 8.228 -10.737 5.065 1.00 0.00 C ATOM 0 H LEU A 19 6.807 -10.417 1.662 1.00 0.00 H new ATOM 0 HA LEU A 19 8.920 -10.796 2.241 1.00 0.00 H new ATOM 0 HB2 LEU A 19 8.070 -13.568 3.129 1.00 0.00 H new ATOM 0 HB3 LEU A 19 9.463 -12.657 3.677 1.00 0.00 H new ATOM 0 HG LEU A 19 6.604 -11.796 4.176 1.00 0.00 H new ATOM 0 HD11 LEU A 19 6.920 -12.658 6.463 1.00 0.00 H new ATOM 0 HD12 LEU A 19 7.015 -13.955 5.248 1.00 0.00 H new ATOM 0 HD13 LEU A 19 8.502 -13.320 5.989 1.00 0.00 H new ATOM 0 HD21 LEU A 19 7.634 -10.366 5.900 1.00 0.00 H new ATOM 0 HD22 LEU A 19 9.245 -10.937 5.404 1.00 0.00 H new ATOM 0 HD23 LEU A 19 8.250 -9.988 4.274 1.00 0.00 H new ATOM 245 N GLU A 20 9.192 -11.844 -0.211 1.00 0.00 N ATOM 246 CA GLU A 20 9.835 -12.456 -1.368 1.00 0.00 C ATOM 247 C GLU A 20 10.483 -11.397 -2.254 1.00 0.00 C ATOM 248 O GLU A 20 10.229 -10.201 -2.099 1.00 0.00 O ATOM 249 CB GLU A 20 8.818 -13.263 -2.178 1.00 0.00 C ATOM 250 CG GLU A 20 8.763 -14.732 -1.795 1.00 0.00 C ATOM 251 CD GLU A 20 9.938 -15.521 -2.339 1.00 0.00 C ATOM 252 OE1 GLU A 20 11.052 -14.960 -2.403 1.00 0.00 O ATOM 253 OE2 GLU A 20 9.744 -16.701 -2.700 1.00 0.00 O ATOM 0 H GLU A 20 8.845 -10.898 -0.372 1.00 0.00 H new ATOM 0 HA GLU A 20 10.614 -13.127 -1.006 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.829 -12.824 -2.044 1.00 0.00 H new ATOM 0 HB3 GLU A 20 9.063 -13.181 -3.237 1.00 0.00 H new ATOM 0 HG2 GLU A 20 8.743 -14.820 -0.709 1.00 0.00 H new ATOM 0 HG3 GLU A 20 7.835 -15.166 -2.167 1.00 0.00 H new ATOM 260 N LEU A 21 11.321 -11.843 -3.184 1.00 0.00 N ATOM 261 CA LEU A 21 12.006 -10.934 -4.096 1.00 0.00 C ATOM 262 C LEU A 21 11.004 -10.143 -4.932 1.00 0.00 C ATOM 263 O LEU A 21 9.989 -10.681 -5.376 1.00 0.00 O ATOM 264 CB LEU A 21 12.948 -11.715 -5.013 1.00 0.00 C ATOM 265 CG LEU A 21 13.893 -10.877 -5.876 1.00 0.00 C ATOM 266 CD1 LEU A 21 14.804 -10.031 -5.001 1.00 0.00 C ATOM 267 CD2 LEU A 21 14.713 -11.773 -6.793 1.00 0.00 C ATOM 0 H LEU A 21 11.542 -12.829 -3.326 1.00 0.00 H new ATOM 0 HA LEU A 21 12.588 -10.231 -3.500 1.00 0.00 H new ATOM 0 HB2 LEU A 21 13.548 -12.385 -4.398 1.00 0.00 H new ATOM 0 HB3 LEU A 21 12.346 -12.341 -5.672 1.00 0.00 H new ATOM 0 HG LEU A 21 13.294 -10.209 -6.495 1.00 0.00 H new ATOM 0 HD11 LEU A 21 15.469 -9.441 -5.632 1.00 0.00 H new ATOM 0 HD12 LEU A 21 14.201 -9.363 -4.386 1.00 0.00 H new ATOM 0 HD13 LEU A 21 15.396 -10.681 -4.357 1.00 0.00 H new ATOM 0 HD21 LEU A 21 15.380 -11.160 -7.400 1.00 0.00 H new ATOM 0 HD22 LEU A 21 15.303 -12.466 -6.193 1.00 0.00 H new ATOM 0 HD23 LEU A 21 14.045 -12.336 -7.444 1.00 0.00 H new ATOM 279 N LEU A 22 11.297 -8.865 -5.143 1.00 0.00 N ATOM 280 CA LEU A 22 10.423 -8.000 -5.928 1.00 0.00 C ATOM 281 C LEU A 22 10.654 -8.203 -7.422 1.00 0.00 C ATOM 282 O LEU A 22 11.795 -8.250 -7.885 1.00 0.00 O ATOM 283 CB LEU A 22 10.659 -6.534 -5.559 1.00 0.00 C ATOM 284 CG LEU A 22 10.049 -6.068 -4.237 1.00 0.00 C ATOM 285 CD1 LEU A 22 10.395 -4.611 -3.973 1.00 0.00 C ATOM 286 CD2 LEU A 22 8.541 -6.268 -4.245 1.00 0.00 C ATOM 0 H LEU A 22 12.132 -8.405 -4.782 1.00 0.00 H new ATOM 0 HA LEU A 22 9.391 -8.265 -5.700 1.00 0.00 H new ATOM 0 HB2 LEU A 22 11.734 -6.358 -5.522 1.00 0.00 H new ATOM 0 HB3 LEU A 22 10.261 -5.910 -6.359 1.00 0.00 H new ATOM 0 HG LEU A 22 10.470 -6.671 -3.433 1.00 0.00 H new ATOM 0 HD11 LEU A 22 9.952 -4.297 -3.028 1.00 0.00 H new ATOM 0 HD12 LEU A 22 11.478 -4.498 -3.922 1.00 0.00 H new ATOM 0 HD13 LEU A 22 10.003 -3.992 -4.780 1.00 0.00 H new ATOM 0 HD21 LEU A 22 8.124 -5.931 -3.296 1.00 0.00 H new ATOM 0 HD22 LEU A 22 8.102 -5.692 -5.059 1.00 0.00 H new ATOM 0 HD23 LEU A 22 8.315 -7.325 -4.385 1.00 0.00 H new ATOM 298 N THR A 23 9.564 -8.323 -8.174 1.00 0.00 N ATOM 299 CA THR A 23 9.647 -8.520 -9.615 1.00 0.00 C ATOM 300 C THR A 23 9.181 -7.279 -10.368 1.00 0.00 C ATOM 301 O THR A 23 9.798 -6.871 -11.352 1.00 0.00 O ATOM 302 CB THR A 23 8.803 -9.727 -10.066 1.00 0.00 C ATOM 303 OG1 THR A 23 7.673 -9.885 -9.202 1.00 0.00 O ATOM 304 CG2 THR A 23 9.635 -11.001 -10.061 1.00 0.00 C ATOM 0 H THR A 23 8.613 -8.287 -7.808 1.00 0.00 H new ATOM 0 HA THR A 23 10.695 -8.711 -9.848 1.00 0.00 H new ATOM 0 HB THR A 23 8.458 -9.542 -11.083 1.00 0.00 H new ATOM 0 HG1 THR A 23 7.141 -10.653 -9.497 1.00 0.00 H new ATOM 0 HG21 THR A 23 9.018 -11.840 -10.383 1.00 0.00 H new ATOM 0 HG22 THR A 23 10.478 -10.888 -10.743 1.00 0.00 H new ATOM 0 HG23 THR A 23 10.006 -11.189 -9.054 1.00 0.00 H new ATOM 312 N GLU A 24 8.090 -6.683 -9.898 1.00 0.00 N ATOM 313 CA GLU A 24 7.542 -5.487 -10.528 1.00 0.00 C ATOM 314 C GLU A 24 6.815 -4.618 -9.507 1.00 0.00 C ATOM 315 O GLU A 24 5.592 -4.473 -9.536 1.00 0.00 O ATOM 316 CB GLU A 24 6.586 -5.872 -11.660 1.00 0.00 C ATOM 317 CG GLU A 24 7.288 -6.177 -12.972 1.00 0.00 C ATOM 318 CD GLU A 24 8.099 -5.003 -13.487 1.00 0.00 C ATOM 319 OE1 GLU A 24 7.487 -4.022 -13.957 1.00 0.00 O ATOM 320 OE2 GLU A 24 9.344 -5.066 -13.419 1.00 0.00 O ATOM 0 H GLU A 24 7.568 -7.008 -9.084 1.00 0.00 H new ATOM 0 HA GLU A 24 8.371 -4.913 -10.942 1.00 0.00 H new ATOM 0 HB2 GLU A 24 6.008 -6.745 -11.355 1.00 0.00 H new ATOM 0 HB3 GLU A 24 5.877 -5.059 -11.817 1.00 0.00 H new ATOM 0 HG2 GLU A 24 7.945 -7.036 -12.837 1.00 0.00 H new ATOM 0 HG3 GLU A 24 6.546 -6.457 -13.720 1.00 0.00 H new ATOM 327 N PRO A 25 7.583 -4.025 -8.581 1.00 0.00 N ATOM 328 CA PRO A 25 7.034 -3.160 -7.532 1.00 0.00 C ATOM 329 C PRO A 25 6.511 -1.839 -8.085 1.00 0.00 C ATOM 330 O PRO A 25 6.852 -1.443 -9.201 1.00 0.00 O ATOM 331 CB PRO A 25 8.231 -2.918 -6.610 1.00 0.00 C ATOM 332 CG PRO A 25 9.425 -3.100 -7.482 1.00 0.00 C ATOM 333 CD PRO A 25 9.047 -4.154 -8.486 1.00 0.00 C ATOM 0 HA PRO A 25 6.179 -3.617 -7.033 1.00 0.00 H new ATOM 0 HB2 PRO A 25 8.204 -1.917 -6.181 1.00 0.00 H new ATOM 0 HB3 PRO A 25 8.238 -3.622 -5.778 1.00 0.00 H new ATOM 0 HG2 PRO A 25 9.692 -2.167 -7.978 1.00 0.00 H new ATOM 0 HG3 PRO A 25 10.291 -3.410 -6.898 1.00 0.00 H new ATOM 0 HD2 PRO A 25 9.529 -3.983 -9.449 1.00 0.00 H new ATOM 0 HD3 PRO A 25 9.342 -5.149 -8.154 1.00 0.00 H new ATOM 341 N LEU A 26 5.683 -1.161 -7.299 1.00 0.00 N ATOM 342 CA LEU A 26 5.113 0.118 -7.711 1.00 0.00 C ATOM 343 C LEU A 26 5.105 1.109 -6.551 1.00 0.00 C ATOM 344 O LEU A 26 4.385 0.926 -5.570 1.00 0.00 O ATOM 345 CB LEU A 26 3.690 -0.081 -8.236 1.00 0.00 C ATOM 346 CG LEU A 26 3.463 -1.317 -9.106 1.00 0.00 C ATOM 347 CD1 LEU A 26 1.977 -1.536 -9.345 1.00 0.00 C ATOM 348 CD2 LEU A 26 4.203 -1.182 -10.429 1.00 0.00 C ATOM 0 H LEU A 26 5.391 -1.474 -6.373 1.00 0.00 H new ATOM 0 HA LEU A 26 5.735 0.525 -8.509 1.00 0.00 H new ATOM 0 HB2 LEU A 26 3.013 -0.132 -7.383 1.00 0.00 H new ATOM 0 HB3 LEU A 26 3.410 0.801 -8.812 1.00 0.00 H new ATOM 0 HG LEU A 26 3.858 -2.186 -8.579 1.00 0.00 H new ATOM 0 HD11 LEU A 26 1.835 -2.420 -9.966 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.472 -1.679 -8.390 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.558 -0.666 -9.851 1.00 0.00 H new ATOM 0 HD21 LEU A 26 4.030 -2.071 -11.035 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.839 -0.303 -10.961 1.00 0.00 H new ATOM 0 HD23 LEU A 26 5.271 -1.075 -10.239 1.00 0.00 H new ATOM 360 N SER A 27 5.910 2.160 -6.672 1.00 0.00 N ATOM 361 CA SER A 27 5.997 3.180 -5.634 1.00 0.00 C ATOM 362 C SER A 27 4.611 3.700 -5.265 1.00 0.00 C ATOM 363 O SER A 27 3.876 4.201 -6.117 1.00 0.00 O ATOM 364 CB SER A 27 6.881 4.338 -6.100 1.00 0.00 C ATOM 365 OG SER A 27 7.046 5.299 -5.071 1.00 0.00 O ATOM 0 H SER A 27 6.511 2.327 -7.479 1.00 0.00 H new ATOM 0 HA SER A 27 6.443 2.725 -4.749 1.00 0.00 H new ATOM 0 HB2 SER A 27 7.855 3.956 -6.405 1.00 0.00 H new ATOM 0 HB3 SER A 27 6.435 4.811 -6.975 1.00 0.00 H new ATOM 0 HG SER A 27 7.616 6.028 -5.393 1.00 0.00 H new ATOM 371 N LEU A 28 4.260 3.576 -3.990 1.00 0.00 N ATOM 372 CA LEU A 28 2.962 4.033 -3.506 1.00 0.00 C ATOM 373 C LEU A 28 3.017 5.504 -3.104 1.00 0.00 C ATOM 374 O LEU A 28 4.040 6.166 -3.276 1.00 0.00 O ATOM 375 CB LEU A 28 2.511 3.184 -2.316 1.00 0.00 C ATOM 376 CG LEU A 28 2.685 1.672 -2.467 1.00 0.00 C ATOM 377 CD1 LEU A 28 2.190 0.952 -1.223 1.00 0.00 C ATOM 378 CD2 LEU A 28 1.952 1.171 -3.703 1.00 0.00 C ATOM 0 H LEU A 28 4.856 3.163 -3.273 1.00 0.00 H new ATOM 0 HA LEU A 28 2.241 3.924 -4.316 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.064 3.507 -1.434 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.458 3.391 -2.125 1.00 0.00 H new ATOM 0 HG LEU A 28 3.747 1.458 -2.588 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.321 -0.123 -1.348 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.760 1.289 -0.357 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.134 1.173 -1.071 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.087 0.093 -3.794 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.890 1.397 -3.613 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.354 1.663 -4.589 1.00 0.00 H new ATOM 390 N ASP A 29 1.912 6.006 -2.565 1.00 0.00 N ATOM 391 CA ASP A 29 1.835 7.398 -2.135 1.00 0.00 C ATOM 392 C ASP A 29 2.328 7.550 -0.699 1.00 0.00 C ATOM 393 O ASP A 29 2.900 8.577 -0.333 1.00 0.00 O ATOM 394 CB ASP A 29 0.400 7.912 -2.252 1.00 0.00 C ATOM 395 CG ASP A 29 -0.056 8.033 -3.692 1.00 0.00 C ATOM 396 OD1 ASP A 29 0.150 7.073 -4.463 1.00 0.00 O ATOM 397 OD2 ASP A 29 -0.620 9.089 -4.049 1.00 0.00 O ATOM 0 H ASP A 29 1.057 5.470 -2.415 1.00 0.00 H new ATOM 0 HA ASP A 29 2.478 7.990 -2.786 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -0.269 7.238 -1.718 1.00 0.00 H new ATOM 0 HB3 ASP A 29 0.325 8.885 -1.767 1.00 0.00 H new ATOM 402 N CYS A 30 2.101 6.521 0.111 1.00 0.00 N ATOM 403 CA CYS A 30 2.520 6.540 1.507 1.00 0.00 C ATOM 404 C CYS A 30 4.035 6.395 1.623 1.00 0.00 C ATOM 405 O CYS A 30 4.639 6.836 2.600 1.00 0.00 O ATOM 406 CB CYS A 30 1.828 5.419 2.284 1.00 0.00 C ATOM 407 SG CYS A 30 2.269 3.743 1.721 1.00 0.00 S ATOM 0 H CYS A 30 1.629 5.663 -0.176 1.00 0.00 H new ATOM 0 HA CYS A 30 2.231 7.501 1.934 1.00 0.00 H new ATOM 0 HB2 CYS A 30 2.080 5.514 3.340 1.00 0.00 H new ATOM 0 HB3 CYS A 30 0.749 5.546 2.201 1.00 0.00 H new ATOM 0 HG CYS A 30 3.301 3.319 2.388 1.00 0.00 H new ATOM 412 N GLY A 31 4.643 5.773 0.617 1.00 0.00 N ATOM 413 CA GLY A 31 6.081 5.581 0.625 1.00 0.00 C ATOM 414 C GLY A 31 6.473 4.152 0.946 1.00 0.00 C ATOM 415 O GLY A 31 7.032 3.877 2.008 1.00 0.00 O ATOM 0 H GLY A 31 4.165 5.399 -0.203 1.00 0.00 H new ATOM 0 HA2 GLY A 31 6.487 5.856 -0.349 1.00 0.00 H new ATOM 0 HA3 GLY A 31 6.530 6.251 1.358 1.00 0.00 H new ATOM 419 N HIS A 32 6.179 3.238 0.026 1.00 0.00 N ATOM 420 CA HIS A 32 6.503 1.829 0.217 1.00 0.00 C ATOM 421 C HIS A 32 6.669 1.123 -1.125 1.00 0.00 C ATOM 422 O HIS A 32 6.480 1.725 -2.182 1.00 0.00 O ATOM 423 CB HIS A 32 5.413 1.140 1.038 1.00 0.00 C ATOM 424 CG HIS A 32 5.617 1.253 2.518 1.00 0.00 C ATOM 425 ND1 HIS A 32 5.017 2.228 3.287 1.00 0.00 N ATOM 426 CD2 HIS A 32 6.357 0.506 3.370 1.00 0.00 C ATOM 427 CE1 HIS A 32 5.381 2.076 4.548 1.00 0.00 C ATOM 428 NE2 HIS A 32 6.194 1.038 4.625 1.00 0.00 N ATOM 0 H HIS A 32 5.717 3.448 -0.859 1.00 0.00 H new ATOM 0 HA HIS A 32 7.447 1.769 0.758 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.446 1.572 0.779 1.00 0.00 H new ATOM 0 HB3 HIS A 32 5.375 0.086 0.764 1.00 0.00 H new ATOM 0 HD2 HIS A 32 6.963 -0.350 3.111 1.00 0.00 H new ATOM 0 HE1 HIS A 32 5.067 2.695 5.375 1.00 0.00 H new ATOM 0 HE2 HIS A 32 6.630 0.688 5.478 1.00 0.00 H new ATOM 436 N SER A 33 7.022 -0.158 -1.075 1.00 0.00 N ATOM 437 CA SER A 33 7.217 -0.944 -2.287 1.00 0.00 C ATOM 438 C SER A 33 6.672 -2.359 -2.110 1.00 0.00 C ATOM 439 O SER A 33 7.231 -3.163 -1.363 1.00 0.00 O ATOM 440 CB SER A 33 8.702 -1.000 -2.651 1.00 0.00 C ATOM 441 OG SER A 33 9.510 -1.063 -1.489 1.00 0.00 O ATOM 0 H SER A 33 7.179 -0.673 -0.208 1.00 0.00 H new ATOM 0 HA SER A 33 6.670 -0.460 -3.096 1.00 0.00 H new ATOM 0 HB2 SER A 33 8.893 -1.871 -3.278 1.00 0.00 H new ATOM 0 HB3 SER A 33 8.970 -0.120 -3.236 1.00 0.00 H new ATOM 0 HG SER A 33 10.454 -1.100 -1.749 1.00 0.00 H new ATOM 447 N LEU A 34 5.578 -2.655 -2.803 1.00 0.00 N ATOM 448 CA LEU A 34 4.956 -3.972 -2.724 1.00 0.00 C ATOM 449 C LEU A 34 4.751 -4.562 -4.115 1.00 0.00 C ATOM 450 O LEU A 34 4.864 -3.862 -5.121 1.00 0.00 O ATOM 451 CB LEU A 34 3.615 -3.882 -1.993 1.00 0.00 C ATOM 452 CG LEU A 34 3.574 -2.953 -0.779 1.00 0.00 C ATOM 453 CD1 LEU A 34 2.156 -2.840 -0.241 1.00 0.00 C ATOM 454 CD2 LEU A 34 4.519 -3.451 0.306 1.00 0.00 C ATOM 0 H LEU A 34 5.104 -2.001 -3.426 1.00 0.00 H new ATOM 0 HA LEU A 34 5.624 -4.628 -2.166 1.00 0.00 H new ATOM 0 HB2 LEU A 34 2.858 -3.552 -2.704 1.00 0.00 H new ATOM 0 HB3 LEU A 34 3.333 -4.884 -1.669 1.00 0.00 H new ATOM 0 HG LEU A 34 3.902 -1.962 -1.093 1.00 0.00 H new ATOM 0 HD11 LEU A 34 2.146 -2.175 0.623 1.00 0.00 H new ATOM 0 HD12 LEU A 34 1.504 -2.438 -1.016 1.00 0.00 H new ATOM 0 HD13 LEU A 34 1.800 -3.826 0.057 1.00 0.00 H new ATOM 0 HD21 LEU A 34 4.477 -2.778 1.162 1.00 0.00 H new ATOM 0 HD22 LEU A 34 4.221 -4.452 0.617 1.00 0.00 H new ATOM 0 HD23 LEU A 34 5.537 -3.480 -0.083 1.00 0.00 H new ATOM 466 N CYS A 35 4.447 -5.855 -4.165 1.00 0.00 N ATOM 467 CA CYS A 35 4.224 -6.540 -5.432 1.00 0.00 C ATOM 468 C CYS A 35 2.899 -6.112 -6.057 1.00 0.00 C ATOM 469 O CYS A 35 1.955 -5.757 -5.351 1.00 0.00 O ATOM 470 CB CYS A 35 4.236 -8.056 -5.226 1.00 0.00 C ATOM 471 SG CYS A 35 5.643 -8.660 -4.239 1.00 0.00 S ATOM 0 H CYS A 35 4.350 -6.449 -3.342 1.00 0.00 H new ATOM 0 HA CYS A 35 5.032 -6.265 -6.111 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.308 -8.353 -4.737 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.253 -8.544 -6.200 1.00 0.00 H new ATOM 0 HG CYS A 35 5.447 -8.378 -2.985 1.00 0.00 H new ATOM 476 N ARG A 36 2.838 -6.147 -7.384 1.00 0.00 N ATOM 477 CA ARG A 36 1.630 -5.762 -8.103 1.00 0.00 C ATOM 478 C ARG A 36 0.456 -6.655 -7.712 1.00 0.00 C ATOM 479 O ARG A 36 -0.702 -6.248 -7.799 1.00 0.00 O ATOM 480 CB ARG A 36 1.863 -5.840 -9.613 1.00 0.00 C ATOM 481 CG ARG A 36 0.693 -5.330 -10.438 1.00 0.00 C ATOM 482 CD ARG A 36 0.915 -5.563 -11.924 1.00 0.00 C ATOM 483 NE ARG A 36 0.838 -6.978 -12.274 1.00 0.00 N ATOM 484 CZ ARG A 36 -0.303 -7.653 -12.360 1.00 0.00 C ATOM 485 NH1 ARG A 36 -1.457 -7.045 -12.123 1.00 0.00 N ATOM 486 NH2 ARG A 36 -0.291 -8.940 -12.684 1.00 0.00 N ATOM 0 H ARG A 36 3.611 -6.438 -7.983 1.00 0.00 H new ATOM 0 HA ARG A 36 1.388 -4.734 -7.832 1.00 0.00 H new ATOM 0 HB2 ARG A 36 2.753 -5.263 -9.865 1.00 0.00 H new ATOM 0 HB3 ARG A 36 2.066 -6.875 -9.888 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -0.222 -5.832 -10.123 1.00 0.00 H new ATOM 0 HG3 ARG A 36 0.553 -4.265 -10.253 1.00 0.00 H new ATOM 0 HD2 ARG A 36 0.169 -5.008 -12.493 1.00 0.00 H new ATOM 0 HD3 ARG A 36 1.891 -5.171 -12.210 1.00 0.00 H new ATOM 0 HE ARG A 36 1.708 -7.476 -12.463 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -1.471 -6.056 -11.874 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -2.331 -7.566 -12.190 1.00 0.00 H new ATOM 0 HH21 ARG A 36 0.595 -9.412 -12.867 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -1.167 -9.458 -12.750 1.00 0.00 H new ATOM 500 N ALA A 37 0.764 -7.874 -7.283 1.00 0.00 N ATOM 501 CA ALA A 37 -0.264 -8.824 -6.877 1.00 0.00 C ATOM 502 C ALA A 37 -0.681 -8.597 -5.428 1.00 0.00 C ATOM 503 O ALA A 37 -1.869 -8.492 -5.121 1.00 0.00 O ATOM 504 CB ALA A 37 0.229 -10.251 -7.070 1.00 0.00 C ATOM 0 H ALA A 37 1.718 -8.227 -7.208 1.00 0.00 H new ATOM 0 HA ALA A 37 -1.139 -8.666 -7.508 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -0.549 -10.950 -6.763 1.00 0.00 H new ATOM 0 HB2 ALA A 37 0.469 -10.414 -8.121 1.00 0.00 H new ATOM 0 HB3 ALA A 37 1.121 -10.413 -6.465 1.00 0.00 H new ATOM 510 N CYS A 38 0.304 -8.523 -4.539 1.00 0.00 N ATOM 511 CA CYS A 38 0.041 -8.310 -3.121 1.00 0.00 C ATOM 512 C CYS A 38 -0.860 -7.096 -2.911 1.00 0.00 C ATOM 513 O CYS A 38 -1.639 -7.046 -1.960 1.00 0.00 O ATOM 514 CB CYS A 38 1.355 -8.122 -2.360 1.00 0.00 C ATOM 515 SG CYS A 38 2.431 -9.592 -2.358 1.00 0.00 S ATOM 0 H CYS A 38 1.292 -8.608 -4.776 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.471 -9.191 -2.735 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.900 -7.287 -2.799 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.129 -7.849 -1.329 1.00 0.00 H new ATOM 0 HG CYS A 38 3.591 -9.282 -2.857 1.00 0.00 H new ATOM 520 N ILE A 39 -0.746 -6.121 -3.807 1.00 0.00 N ATOM 521 CA ILE A 39 -1.551 -4.909 -3.721 1.00 0.00 C ATOM 522 C ILE A 39 -2.963 -5.148 -4.245 1.00 0.00 C ATOM 523 O ILE A 39 -3.944 -4.976 -3.520 1.00 0.00 O ATOM 524 CB ILE A 39 -0.911 -3.751 -4.511 1.00 0.00 C ATOM 525 CG1 ILE A 39 0.495 -3.460 -3.982 1.00 0.00 C ATOM 526 CG2 ILE A 39 -1.783 -2.507 -4.427 1.00 0.00 C ATOM 527 CD1 ILE A 39 1.358 -2.689 -4.955 1.00 0.00 C ATOM 0 H ILE A 39 -0.105 -6.147 -4.600 1.00 0.00 H new ATOM 0 HA ILE A 39 -1.599 -4.636 -2.667 1.00 0.00 H new ATOM 0 HB ILE A 39 -0.831 -4.045 -5.558 1.00 0.00 H new ATOM 0 HG12 ILE A 39 0.415 -2.895 -3.053 1.00 0.00 H new ATOM 0 HG13 ILE A 39 0.986 -4.403 -3.741 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -1.318 -1.698 -4.990 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -2.766 -2.722 -4.847 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -1.891 -2.208 -3.384 1.00 0.00 H new ATOM 0 HD11 ILE A 39 2.340 -2.518 -4.514 1.00 0.00 H new ATOM 0 HD12 ILE A 39 1.468 -3.261 -5.876 1.00 0.00 H new ATOM 0 HD13 ILE A 39 0.889 -1.731 -5.177 1.00 0.00 H new ATOM 539 N THR A 40 -3.059 -5.547 -5.509 1.00 0.00 N ATOM 540 CA THR A 40 -4.351 -5.810 -6.131 1.00 0.00 C ATOM 541 C THR A 40 -5.127 -6.871 -5.358 1.00 0.00 C ATOM 542 O THR A 40 -4.539 -7.771 -4.759 1.00 0.00 O ATOM 543 CB THR A 40 -4.188 -6.272 -7.591 1.00 0.00 C ATOM 544 OG1 THR A 40 -3.237 -5.441 -8.265 1.00 0.00 O ATOM 545 CG2 THR A 40 -5.519 -6.227 -8.325 1.00 0.00 C ATOM 0 H THR A 40 -2.258 -5.695 -6.122 1.00 0.00 H new ATOM 0 HA THR A 40 -4.907 -4.872 -6.114 1.00 0.00 H new ATOM 0 HB THR A 40 -3.830 -7.301 -7.585 1.00 0.00 H new ATOM 0 HG1 THR A 40 -2.335 -5.797 -8.126 1.00 0.00 H new ATOM 0 HG21 THR A 40 -5.378 -6.558 -9.354 1.00 0.00 H new ATOM 0 HG22 THR A 40 -6.232 -6.884 -7.827 1.00 0.00 H new ATOM 0 HG23 THR A 40 -5.902 -5.207 -8.321 1.00 0.00 H new ATOM 553 N VAL A 41 -6.451 -6.758 -5.376 1.00 0.00 N ATOM 554 CA VAL A 41 -7.308 -7.709 -4.678 1.00 0.00 C ATOM 555 C VAL A 41 -7.343 -9.051 -5.400 1.00 0.00 C ATOM 556 O VAL A 41 -7.387 -9.105 -6.629 1.00 0.00 O ATOM 557 CB VAL A 41 -8.746 -7.174 -4.542 1.00 0.00 C ATOM 558 CG1 VAL A 41 -8.770 -5.917 -3.685 1.00 0.00 C ATOM 559 CG2 VAL A 41 -9.346 -6.905 -5.914 1.00 0.00 C ATOM 0 H VAL A 41 -6.953 -6.018 -5.866 1.00 0.00 H new ATOM 0 HA VAL A 41 -6.884 -7.846 -3.683 1.00 0.00 H new ATOM 0 HB VAL A 41 -9.352 -7.933 -4.048 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -9.794 -5.554 -3.600 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -8.383 -6.146 -2.692 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -8.150 -5.149 -4.148 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -10.362 -6.528 -5.799 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -8.741 -6.164 -6.437 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -9.366 -7.830 -6.490 1.00 0.00 H new ATOM 735 N SER A 54 -7.734 -0.838 -1.595 1.00 0.00 N ATOM 736 CA SER A 54 -6.402 -1.310 -1.236 1.00 0.00 C ATOM 737 C SER A 54 -5.666 -0.271 -0.395 1.00 0.00 C ATOM 738 O SER A 54 -5.818 0.933 -0.603 1.00 0.00 O ATOM 739 CB SER A 54 -5.594 -1.628 -2.496 1.00 0.00 C ATOM 740 OG SER A 54 -6.231 -2.629 -3.271 1.00 0.00 O ATOM 0 HA SER A 54 -6.512 -2.219 -0.645 1.00 0.00 H new ATOM 0 HB2 SER A 54 -5.473 -0.724 -3.092 1.00 0.00 H new ATOM 0 HB3 SER A 54 -4.594 -1.961 -2.216 1.00 0.00 H new ATOM 0 HG SER A 54 -7.201 -2.488 -3.254 1.00 0.00 H new ATOM 746 N SER A 55 -4.868 -0.746 0.555 1.00 0.00 N ATOM 747 CA SER A 55 -4.111 0.140 1.431 1.00 0.00 C ATOM 748 C SER A 55 -2.868 -0.561 1.971 1.00 0.00 C ATOM 749 O SER A 55 -2.909 -1.741 2.322 1.00 0.00 O ATOM 750 CB SER A 55 -4.987 0.615 2.593 1.00 0.00 C ATOM 751 OG SER A 55 -5.879 1.633 2.175 1.00 0.00 O ATOM 0 H SER A 55 -4.729 -1.740 0.738 1.00 0.00 H new ATOM 0 HA SER A 55 -3.795 1.004 0.846 1.00 0.00 H new ATOM 0 HB2 SER A 55 -5.552 -0.226 2.994 1.00 0.00 H new ATOM 0 HB3 SER A 55 -4.356 0.988 3.399 1.00 0.00 H new ATOM 0 HG SER A 55 -5.921 1.649 1.196 1.00 0.00 H new ATOM 757 N CYS A 56 -1.762 0.173 2.033 1.00 0.00 N ATOM 758 CA CYS A 56 -0.506 -0.376 2.529 1.00 0.00 C ATOM 759 C CYS A 56 -0.709 -1.075 3.869 1.00 0.00 C ATOM 760 O CYS A 56 -0.930 -0.441 4.901 1.00 0.00 O ATOM 761 CB CYS A 56 0.538 0.734 2.673 1.00 0.00 C ATOM 762 SG CYS A 56 2.242 0.127 2.889 1.00 0.00 S ATOM 0 H CYS A 56 -1.710 1.150 1.746 1.00 0.00 H new ATOM 0 HA CYS A 56 -0.149 -1.110 1.807 1.00 0.00 H new ATOM 0 HB2 CYS A 56 0.500 1.371 1.789 1.00 0.00 H new ATOM 0 HB3 CYS A 56 0.275 1.358 3.527 1.00 0.00 H new ATOM 0 HG CYS A 56 2.933 0.385 1.819 1.00 0.00 H new ATOM 767 N PRO A 57 -0.632 -2.414 3.856 1.00 0.00 N ATOM 768 CA PRO A 57 -0.804 -3.230 5.062 1.00 0.00 C ATOM 769 C PRO A 57 0.359 -3.075 6.036 1.00 0.00 C ATOM 770 O PRO A 57 0.308 -3.569 7.163 1.00 0.00 O ATOM 771 CB PRO A 57 -0.860 -4.660 4.518 1.00 0.00 C ATOM 772 CG PRO A 57 -0.115 -4.604 3.229 1.00 0.00 C ATOM 773 CD PRO A 57 -0.371 -3.236 2.662 1.00 0.00 C ATOM 0 HA PRO A 57 -1.689 -2.940 5.628 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -0.401 -5.365 5.211 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -1.889 -4.986 4.367 1.00 0.00 H new ATOM 0 HG2 PRO A 57 0.951 -4.768 3.387 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -0.459 -5.380 2.545 1.00 0.00 H new ATOM 0 HD2 PRO A 57 0.487 -2.867 2.100 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -1.222 -3.236 1.981 1.00 0.00 H new ATOM 781 N VAL A 58 1.407 -2.386 5.596 1.00 0.00 N ATOM 782 CA VAL A 58 2.582 -2.165 6.430 1.00 0.00 C ATOM 783 C VAL A 58 2.357 -1.012 7.401 1.00 0.00 C ATOM 784 O VAL A 58 2.254 -1.216 8.611 1.00 0.00 O ATOM 785 CB VAL A 58 3.829 -1.867 5.575 1.00 0.00 C ATOM 786 CG1 VAL A 58 5.055 -1.701 6.460 1.00 0.00 C ATOM 787 CG2 VAL A 58 4.046 -2.968 4.549 1.00 0.00 C ATOM 0 H VAL A 58 1.466 -1.971 4.666 1.00 0.00 H new ATOM 0 HA VAL A 58 2.748 -3.083 6.993 1.00 0.00 H new ATOM 0 HB VAL A 58 3.667 -0.931 5.040 1.00 0.00 H new ATOM 0 HG11 VAL A 58 5.926 -1.491 5.839 1.00 0.00 H new ATOM 0 HG12 VAL A 58 4.895 -0.874 7.152 1.00 0.00 H new ATOM 0 HG13 VAL A 58 5.224 -2.619 7.024 1.00 0.00 H new ATOM 0 HG21 VAL A 58 4.931 -2.742 3.954 1.00 0.00 H new ATOM 0 HG22 VAL A 58 4.187 -3.920 5.061 1.00 0.00 H new ATOM 0 HG23 VAL A 58 3.176 -3.033 3.896 1.00 0.00 H new ATOM 797 N CYS A 59 2.282 0.201 6.864 1.00 0.00 N ATOM 798 CA CYS A 59 2.069 1.389 7.682 1.00 0.00 C ATOM 799 C CYS A 59 0.580 1.644 7.894 1.00 0.00 C ATOM 800 O CYS A 59 0.167 2.134 8.944 1.00 0.00 O ATOM 801 CB CYS A 59 2.718 2.609 7.025 1.00 0.00 C ATOM 802 SG CYS A 59 2.072 2.992 5.366 1.00 0.00 S ATOM 0 H CYS A 59 2.366 0.387 5.865 1.00 0.00 H new ATOM 0 HA CYS A 59 2.532 1.218 8.654 1.00 0.00 H new ATOM 0 HB2 CYS A 59 2.572 3.476 7.669 1.00 0.00 H new ATOM 0 HB3 CYS A 59 3.793 2.442 6.955 1.00 0.00 H new ATOM 0 HG CYS A 59 2.162 1.937 4.611 1.00 0.00 H new ATOM 807 N GLY A 60 -0.222 1.307 6.888 1.00 0.00 N ATOM 808 CA GLY A 60 -1.656 1.506 6.984 1.00 0.00 C ATOM 809 C GLY A 60 -2.100 2.825 6.383 1.00 0.00 C ATOM 810 O GLY A 60 -2.496 3.741 7.104 1.00 0.00 O ATOM 0 H GLY A 60 0.096 0.900 6.009 1.00 0.00 H new ATOM 0 HA2 GLY A 60 -2.168 0.688 6.476 1.00 0.00 H new ATOM 0 HA3 GLY A 60 -1.956 1.468 8.031 1.00 0.00 H new ATOM 814 N ILE A 61 -2.032 2.922 5.059 1.00 0.00 N ATOM 815 CA ILE A 61 -2.430 4.139 4.362 1.00 0.00 C ATOM 816 C ILE A 61 -3.154 3.814 3.060 1.00 0.00 C ATOM 817 O ILE A 61 -2.800 2.865 2.361 1.00 0.00 O ATOM 818 CB ILE A 61 -1.215 5.032 4.052 1.00 0.00 C ATOM 819 CG1 ILE A 61 -0.494 5.418 5.345 1.00 0.00 C ATOM 820 CG2 ILE A 61 -1.652 6.276 3.292 1.00 0.00 C ATOM 821 CD1 ILE A 61 -1.326 6.282 6.266 1.00 0.00 C ATOM 0 H ILE A 61 -1.705 2.173 4.448 1.00 0.00 H new ATOM 0 HA ILE A 61 -3.106 4.677 5.026 1.00 0.00 H new ATOM 0 HB ILE A 61 -0.522 4.471 3.425 1.00 0.00 H new ATOM 0 HG12 ILE A 61 -0.204 4.510 5.875 1.00 0.00 H new ATOM 0 HG13 ILE A 61 0.425 5.948 5.095 1.00 0.00 H new ATOM 0 HG21 ILE A 61 -0.782 6.897 3.080 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -2.125 5.982 2.355 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -2.363 6.840 3.896 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -0.752 6.517 7.162 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -1.594 7.206 5.754 1.00 0.00 H new ATOM 0 HD13 ILE A 61 -2.233 5.746 6.546 1.00 0.00 H new ATOM 833 N SER A 62 -4.169 4.610 2.739 1.00 0.00 N ATOM 834 CA SER A 62 -4.945 4.407 1.521 1.00 0.00 C ATOM 835 C SER A 62 -4.521 5.393 0.437 1.00 0.00 C ATOM 836 O SER A 62 -4.273 6.567 0.712 1.00 0.00 O ATOM 837 CB SER A 62 -6.439 4.562 1.812 1.00 0.00 C ATOM 838 OG SER A 62 -6.793 3.915 3.022 1.00 0.00 O ATOM 0 H SER A 62 -4.473 5.402 3.306 1.00 0.00 H new ATOM 0 HA SER A 62 -4.755 3.395 1.162 1.00 0.00 H new ATOM 0 HB2 SER A 62 -6.693 5.620 1.874 1.00 0.00 H new ATOM 0 HB3 SER A 62 -7.018 4.143 0.989 1.00 0.00 H new ATOM 0 HG SER A 62 -6.557 2.965 2.966 1.00 0.00 H new ATOM 844 N TYR A 63 -4.441 4.907 -0.797 1.00 0.00 N ATOM 845 CA TYR A 63 -4.045 5.743 -1.924 1.00 0.00 C ATOM 846 C TYR A 63 -4.925 5.470 -3.140 1.00 0.00 C ATOM 847 O TYR A 63 -5.154 4.318 -3.508 1.00 0.00 O ATOM 848 CB TYR A 63 -2.577 5.499 -2.277 1.00 0.00 C ATOM 849 CG TYR A 63 -2.202 4.035 -2.327 1.00 0.00 C ATOM 850 CD1 TYR A 63 -1.782 3.365 -1.185 1.00 0.00 C ATOM 851 CD2 TYR A 63 -2.270 3.321 -3.518 1.00 0.00 C ATOM 852 CE1 TYR A 63 -1.438 2.028 -1.227 1.00 0.00 C ATOM 853 CE2 TYR A 63 -1.929 1.983 -3.569 1.00 0.00 C ATOM 854 CZ TYR A 63 -1.513 1.341 -2.421 1.00 0.00 C ATOM 855 OH TYR A 63 -1.172 0.009 -2.467 1.00 0.00 O ATOM 0 H TYR A 63 -4.645 3.938 -1.042 1.00 0.00 H new ATOM 0 HA TYR A 63 -4.172 6.786 -1.633 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -2.364 5.953 -3.245 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -1.947 6.002 -1.543 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -1.723 3.899 -0.248 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -2.595 3.821 -4.419 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -1.112 1.523 -0.330 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -1.988 1.443 -4.502 1.00 0.00 H new ATOM 0 HH TYR A 63 -1.363 -0.408 -1.601 1.00 0.00 H new ATOM 865 N SER A 64 -5.414 6.539 -3.760 1.00 0.00 N ATOM 866 CA SER A 64 -6.271 6.416 -4.934 1.00 0.00 C ATOM 867 C SER A 64 -5.584 5.602 -6.026 1.00 0.00 C ATOM 868 O SER A 64 -4.448 5.887 -6.407 1.00 0.00 O ATOM 869 CB SER A 64 -6.639 7.801 -5.470 1.00 0.00 C ATOM 870 OG SER A 64 -7.540 8.462 -4.598 1.00 0.00 O ATOM 0 H SER A 64 -5.232 7.500 -3.469 1.00 0.00 H new ATOM 0 HA SER A 64 -7.181 5.896 -4.636 1.00 0.00 H new ATOM 0 HB2 SER A 64 -5.736 8.400 -5.588 1.00 0.00 H new ATOM 0 HB3 SER A 64 -7.089 7.704 -6.458 1.00 0.00 H new ATOM 0 HG SER A 64 -7.758 9.345 -4.962 1.00 0.00 H new