USER MOD reduce.3.24.130724 H: found=0, std=0, add=429, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 421 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 30 CYS SG : rot 162:sc= -0.0474 USER MOD Set 1.2: A 33 CYS SG : rot 73:sc= -1.18! USER MOD Set 1.3: A 57 CYS SG : rot -60:sc= 2.57 USER MOD Set 1.4: A 60 CYS SG : rot 55:sc= 0.735! USER MOD Set 2.1: A 15 CYS SG : rot 17:sc= 1.33 USER MOD Set 2.2: A 17 CYS SG : rot -68:sc= -1.06 USER MOD Set 2.3: A 22 ASN : amide:sc= -2.12 K(o=-4.3,f=-5.6!) USER MOD Set 2.4: A 25 HIS :FLIP no HD1:sc= -0.678 F(o=-5.1,f=-4.3) USER MOD Set 2.5: A 38 HIS : no HE2:sc= -1.53 K(o=-4.3,f=-9.1!) USER MOD Set 2.6: A 40 SER OG : rot 180:sc= -0.024 USER MOD Set 2.7: A 41 CYS SG : rot 173:sc= -0.217 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 GLN :FLIP amide:sc= -2.06 F(o=-2.6!,f=-2.1) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 27 MET CE :methyl -161:sc= -5.4! (180deg=-6.69!) USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 ASN : amide:sc=-0.00104 K(o=-0.001,f=-1.1) USER MOD Single : A 55 TYR OH : rot -157:sc= -2.63 USER MOD Single : A 56 HIS : no HD1:sc= -3.37! C(o=-3.4!,f=-3.3!) USER MOD Single : A 67 SER OG : rot 57:sc= 0.436 USER MOD Single : A 69 MET CE :methyl -144:sc= -7.34! (180deg=-9.3!) USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 128 N PRO A 12 -11.933 13.174 6.875 1.00 0.00 N ATOM 129 CA PRO A 12 -11.644 11.866 7.472 1.00 0.00 C ATOM 130 C PRO A 12 -10.482 11.159 6.784 1.00 0.00 C ATOM 131 O PRO A 12 -10.357 11.195 5.560 1.00 0.00 O ATOM 132 CB PRO A 12 -12.944 11.086 7.263 1.00 0.00 C ATOM 133 CG PRO A 12 -13.584 11.726 6.079 1.00 0.00 C ATOM 134 CD PRO A 12 -13.211 13.181 6.143 1.00 0.00 C ATOM 0 HA PRO A 12 -11.346 11.952 8.517 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -12.747 10.029 7.083 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -13.587 11.146 8.141 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -13.231 11.273 5.152 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -14.666 11.599 6.104 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -13.102 13.612 5.148 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -13.969 13.768 6.663 1.00 0.00 H new ATOM 142 N VAL A 13 -9.633 10.516 7.579 1.00 0.00 N ATOM 143 CA VAL A 13 -8.481 9.798 7.046 1.00 0.00 C ATOM 144 C VAL A 13 -8.914 8.548 6.290 1.00 0.00 C ATOM 145 O VAL A 13 -10.038 8.071 6.449 1.00 0.00 O ATOM 146 CB VAL A 13 -7.504 9.395 8.167 1.00 0.00 C ATOM 147 CG1 VAL A 13 -6.973 10.628 8.882 1.00 0.00 C ATOM 148 CG2 VAL A 13 -8.180 8.449 9.147 1.00 0.00 C ATOM 0 H VAL A 13 -9.721 10.477 8.594 1.00 0.00 H new ATOM 0 HA VAL A 13 -7.975 10.476 6.359 1.00 0.00 H new ATOM 0 HB VAL A 13 -6.658 8.873 7.719 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -6.285 10.323 9.670 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -6.449 11.265 8.169 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -7.804 11.181 9.320 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -7.476 8.174 9.932 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -9.045 8.942 9.591 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -8.505 7.551 8.621 1.00 0.00 H new ATOM 158 N TYR A 14 -8.015 8.020 5.467 1.00 0.00 N ATOM 159 CA TYR A 14 -8.304 6.824 4.684 1.00 0.00 C ATOM 160 C TYR A 14 -7.309 5.712 4.999 1.00 0.00 C ATOM 161 O TYR A 14 -7.679 4.542 5.102 1.00 0.00 O ATOM 162 CB TYR A 14 -8.268 7.148 3.189 1.00 0.00 C ATOM 163 CG TYR A 14 -8.718 8.554 2.863 1.00 0.00 C ATOM 164 CD1 TYR A 14 -9.894 9.069 3.393 1.00 0.00 C ATOM 165 CD2 TYR A 14 -7.966 9.368 2.024 1.00 0.00 C ATOM 166 CE1 TYR A 14 -10.310 10.352 3.097 1.00 0.00 C ATOM 167 CE2 TYR A 14 -8.373 10.653 1.724 1.00 0.00 C ATOM 168 CZ TYR A 14 -9.545 11.141 2.262 1.00 0.00 C ATOM 169 OH TYR A 14 -9.955 12.421 1.964 1.00 0.00 O ATOM 0 H TYR A 14 -7.080 8.401 5.325 1.00 0.00 H new ATOM 0 HA TYR A 14 -9.303 6.478 4.951 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -7.253 7.006 2.819 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -8.903 6.440 2.657 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -10.494 8.455 4.048 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -7.048 8.989 1.600 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -11.228 10.736 3.516 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -7.776 11.273 1.071 1.00 0.00 H new ATOM 0 HH TYR A 14 -9.304 12.842 1.364 1.00 0.00 H new ATOM 179 N CYS A 15 -6.043 6.086 5.152 1.00 0.00 N ATOM 180 CA CYS A 15 -4.992 5.122 5.456 1.00 0.00 C ATOM 181 C CYS A 15 -5.103 4.632 6.897 1.00 0.00 C ATOM 182 O CYS A 15 -5.920 5.131 7.673 1.00 0.00 O ATOM 183 CB CYS A 15 -3.615 5.747 5.223 1.00 0.00 C ATOM 184 SG CYS A 15 -2.294 4.535 4.898 1.00 0.00 S ATOM 0 H CYS A 15 -5.720 7.050 5.070 1.00 0.00 H new ATOM 0 HA CYS A 15 -5.114 4.268 4.790 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.678 6.435 4.380 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.344 6.339 6.097 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.823 3.395 4.567 1.00 0.00 H new ATOM 189 N LEU A 16 -4.277 3.654 7.249 1.00 0.00 N ATOM 190 CA LEU A 16 -4.281 3.096 8.597 1.00 0.00 C ATOM 191 C LEU A 16 -3.463 3.964 9.548 1.00 0.00 C ATOM 192 O LEU A 16 -3.703 3.977 10.755 1.00 0.00 O ATOM 193 CB LEU A 16 -3.725 1.671 8.582 1.00 0.00 C ATOM 194 CG LEU A 16 -4.078 0.825 7.358 1.00 0.00 C ATOM 195 CD1 LEU A 16 -3.080 -0.310 7.188 1.00 0.00 C ATOM 196 CD2 LEU A 16 -5.494 0.280 7.476 1.00 0.00 C ATOM 0 H LEU A 16 -3.595 3.230 6.620 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.312 3.073 8.951 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.639 1.725 8.660 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.083 1.153 9.472 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.028 1.461 6.474 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.347 -0.901 6.312 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.079 0.102 7.056 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.097 -0.945 8.074 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.728 -0.319 6.596 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -5.572 -0.340 8.369 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.198 1.109 7.548 1.00 0.00 H new ATOM 208 N CYS A 17 -2.496 4.688 8.995 1.00 0.00 N ATOM 209 CA CYS A 17 -1.642 5.561 9.792 1.00 0.00 C ATOM 210 C CYS A 17 -2.439 6.732 10.359 1.00 0.00 C ATOM 211 O CYS A 17 -1.908 7.555 11.105 1.00 0.00 O ATOM 212 CB CYS A 17 -0.479 6.083 8.947 1.00 0.00 C ATOM 213 SG CYS A 17 -0.967 6.668 7.292 1.00 0.00 S ATOM 0 H CYS A 17 -2.284 4.688 7.997 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.245 4.978 10.623 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.006 6.900 9.481 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.261 5.290 8.837 1.00 0.00 H new ATOM 0 HG CYS A 17 -1.349 5.657 6.570 1.00 0.00 H new ATOM 218 N ARG A 18 -3.717 6.800 9.999 1.00 0.00 N ATOM 219 CA ARG A 18 -4.588 7.870 10.470 1.00 0.00 C ATOM 220 C ARG A 18 -4.283 9.178 9.745 1.00 0.00 C ATOM 221 O ARG A 18 -4.164 10.231 10.370 1.00 0.00 O ATOM 222 CB ARG A 18 -4.425 8.062 11.979 1.00 0.00 C ATOM 223 CG ARG A 18 -4.333 6.756 12.752 1.00 0.00 C ATOM 224 CD ARG A 18 -5.562 5.888 12.528 1.00 0.00 C ATOM 225 NE ARG A 18 -5.877 5.073 13.698 1.00 0.00 N ATOM 226 CZ ARG A 18 -6.426 5.559 14.806 1.00 0.00 C ATOM 227 NH1 ARG A 18 -6.719 6.849 14.894 1.00 0.00 N ATOM 228 NH2 ARG A 18 -6.683 4.753 15.829 1.00 0.00 N ATOM 0 H ARG A 18 -4.172 6.127 9.383 1.00 0.00 H new ATOM 0 HA ARG A 18 -5.618 7.587 10.255 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -3.527 8.650 12.167 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -5.269 8.639 12.357 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -3.441 6.211 12.444 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -4.225 6.968 13.816 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -6.415 6.523 12.288 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -5.396 5.239 11.668 1.00 0.00 H new ATOM 0 HE ARG A 18 -5.664 4.076 13.663 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -6.523 7.471 14.110 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -7.140 7.219 15.746 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -6.459 3.760 15.765 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -7.104 5.127 16.679 1.00 0.00 H new ATOM 242 N GLN A 19 -4.157 9.101 8.424 1.00 0.00 N ATOM 243 CA GLN A 19 -3.865 10.278 7.615 1.00 0.00 C ATOM 244 C GLN A 19 -4.821 10.376 6.431 1.00 0.00 C ATOM 245 O GLN A 19 -5.284 9.371 5.891 1.00 0.00 O ATOM 246 CB GLN A 19 -2.420 10.234 7.116 1.00 0.00 C ATOM 247 CG GLN A 19 -1.415 9.856 8.193 1.00 0.00 C ATOM 248 CD GLN A 19 -1.461 10.789 9.387 1.00 0.00 C ATOM 249 OE1 GLN A 19 -1.749 10.238 10.560 1.00 0.00 O flip ATOM 250 NE2 GLN A 19 -1.239 11.994 9.257 1.00 0.00 N flip ATOM 0 H GLN A 19 -4.253 8.236 7.892 1.00 0.00 H new ATOM 0 HA GLN A 19 -3.999 11.160 8.241 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -2.349 9.518 6.297 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -2.155 11.210 6.710 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -1.611 8.837 8.526 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -0.411 9.865 7.768 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -1.021 12.376 8.337 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -1.273 12.609 10.070 1.00 0.00 H new ATOM 259 N PRO A 20 -5.126 11.614 6.017 1.00 0.00 N ATOM 260 CA PRO A 20 -6.031 11.873 4.893 1.00 0.00 C ATOM 261 C PRO A 20 -5.421 11.470 3.554 1.00 0.00 C ATOM 262 O PRO A 20 -5.959 10.618 2.847 1.00 0.00 O ATOM 263 CB PRO A 20 -6.243 13.388 4.949 1.00 0.00 C ATOM 264 CG PRO A 20 -5.027 13.916 5.629 1.00 0.00 C ATOM 265 CD PRO A 20 -4.612 12.858 6.615 1.00 0.00 C ATOM 0 HA PRO A 20 -6.953 11.297 4.971 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -6.352 13.810 3.950 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -7.147 13.641 5.502 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -4.232 14.113 4.910 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.240 14.858 6.134 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -3.530 12.827 6.739 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -5.041 13.037 7.601 1.00 0.00 H new ATOM 273 N TYR A 21 -4.296 12.088 3.212 1.00 0.00 N ATOM 274 CA TYR A 21 -3.614 11.794 1.957 1.00 0.00 C ATOM 275 C TYR A 21 -2.312 12.582 1.847 1.00 0.00 C ATOM 276 O TYR A 21 -2.120 13.584 2.535 1.00 0.00 O ATOM 277 CB TYR A 21 -4.522 12.121 0.771 1.00 0.00 C ATOM 278 CG TYR A 21 -3.791 12.192 -0.551 1.00 0.00 C ATOM 279 CD1 TYR A 21 -3.181 13.369 -0.967 1.00 0.00 C ATOM 280 CD2 TYR A 21 -3.710 11.082 -1.383 1.00 0.00 C ATOM 281 CE1 TYR A 21 -2.512 13.438 -2.174 1.00 0.00 C ATOM 282 CE2 TYR A 21 -3.041 11.142 -2.590 1.00 0.00 C ATOM 283 CZ TYR A 21 -2.445 12.322 -2.982 1.00 0.00 C ATOM 284 OH TYR A 21 -1.780 12.386 -4.185 1.00 0.00 O ATOM 0 H TYR A 21 -3.837 12.795 3.786 1.00 0.00 H new ATOM 0 HA TYR A 21 -3.376 10.730 1.942 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -5.304 11.365 0.704 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -5.016 13.075 0.955 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.231 14.244 -0.336 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -4.178 10.157 -1.081 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -2.044 14.361 -2.483 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -2.985 10.269 -3.223 1.00 0.00 H new ATOM 0 HH TYR A 21 -1.825 11.514 -4.631 1.00 0.00 H new ATOM 294 N ASN A 22 -1.421 12.121 0.976 1.00 0.00 N ATOM 295 CA ASN A 22 -0.136 12.782 0.775 1.00 0.00 C ATOM 296 C ASN A 22 0.134 13.004 -0.710 1.00 0.00 C ATOM 297 O ASN A 22 0.101 12.065 -1.506 1.00 0.00 O ATOM 298 CB ASN A 22 0.991 11.950 1.391 1.00 0.00 C ATOM 299 CG ASN A 22 0.844 11.801 2.893 1.00 0.00 C ATOM 300 OD1 ASN A 22 -0.063 12.373 3.499 1.00 0.00 O ATOM 301 ND2 ASN A 22 1.738 11.030 3.501 1.00 0.00 N ATOM 0 H ASN A 22 -1.564 11.293 0.398 1.00 0.00 H new ATOM 0 HA ASN A 22 -0.173 13.753 1.269 1.00 0.00 H new ATOM 0 HB2 ASN A 22 1.004 10.962 0.930 1.00 0.00 H new ATOM 0 HB3 ASN A 22 1.949 12.419 1.167 1.00 0.00 H new ATOM 0 HD21 ASN A 22 1.690 10.892 4.511 1.00 0.00 H new ATOM 0 HD22 ASN A 22 2.473 10.576 2.959 1.00 0.00 H new ATOM 308 N VAL A 23 0.403 14.253 -1.077 1.00 0.00 N ATOM 309 CA VAL A 23 0.681 14.599 -2.466 1.00 0.00 C ATOM 310 C VAL A 23 2.146 14.353 -2.810 1.00 0.00 C ATOM 311 O VAL A 23 2.492 14.129 -3.970 1.00 0.00 O ATOM 312 CB VAL A 23 0.337 16.072 -2.757 1.00 0.00 C ATOM 313 CG1 VAL A 23 1.168 16.998 -1.882 1.00 0.00 C ATOM 314 CG2 VAL A 23 0.547 16.386 -4.230 1.00 0.00 C ATOM 0 H VAL A 23 0.434 15.042 -0.432 1.00 0.00 H new ATOM 0 HA VAL A 23 0.053 13.958 -3.084 1.00 0.00 H new ATOM 0 HB VAL A 23 -0.714 16.235 -2.520 1.00 0.00 H new ATOM 0 HG11 VAL A 23 0.911 18.034 -2.102 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.963 16.788 -0.832 1.00 0.00 H new ATOM 0 HG13 VAL A 23 2.227 16.836 -2.084 1.00 0.00 H new ATOM 0 HG21 VAL A 23 0.299 17.431 -4.418 1.00 0.00 H new ATOM 0 HG22 VAL A 23 1.589 16.207 -4.495 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -0.097 15.746 -4.834 1.00 0.00 H new ATOM 324 N ASN A 24 3.002 14.395 -1.795 1.00 0.00 N ATOM 325 CA ASN A 24 4.431 14.177 -1.990 1.00 0.00 C ATOM 326 C ASN A 24 4.791 12.709 -1.780 1.00 0.00 C ATOM 327 O ASN A 24 5.942 12.375 -1.499 1.00 0.00 O ATOM 328 CB ASN A 24 5.238 15.054 -1.031 1.00 0.00 C ATOM 329 CG ASN A 24 4.945 16.531 -1.213 1.00 0.00 C ATOM 330 OD1 ASN A 24 4.182 17.122 -0.448 1.00 0.00 O ATOM 331 ND2 ASN A 24 5.551 17.133 -2.229 1.00 0.00 N ATOM 0 H ASN A 24 2.731 14.578 -0.829 1.00 0.00 H new ATOM 0 HA ASN A 24 4.678 14.450 -3.016 1.00 0.00 H new ATOM 0 HB2 ASN A 24 5.014 14.766 -0.004 1.00 0.00 H new ATOM 0 HB3 ASN A 24 6.302 14.875 -1.188 1.00 0.00 H new ATOM 0 HD21 ASN A 24 5.392 18.126 -2.402 1.00 0.00 H new ATOM 0 HD22 ASN A 24 6.175 16.603 -2.837 1.00 0.00 H new ATOM 338 N HIS A 25 3.798 11.836 -1.919 1.00 0.00 N ATOM 339 CA HIS A 25 4.009 10.404 -1.745 1.00 0.00 C ATOM 340 C HIS A 25 3.000 9.602 -2.561 1.00 0.00 C ATOM 341 O HIS A 25 1.932 10.105 -2.913 1.00 0.00 O ATOM 342 CB HIS A 25 3.902 10.026 -0.267 1.00 0.00 C ATOM 343 CG HIS A 25 5.116 10.389 0.533 1.00 0.00 C ATOM 344 ND1 HIS A 25 6.433 10.264 0.249 1.00 0.00 N flip ATOM 345 CD2 HIS A 25 5.048 10.952 1.790 1.00 0.00 C flip ATOM 346 CE1 HIS A 25 7.130 10.750 1.328 1.00 0.00 C flip ATOM 347 NE2 HIS A 25 6.271 11.159 2.244 1.00 0.00 N flip ATOM 0 H HIS A 25 2.839 12.096 -2.152 1.00 0.00 H new ATOM 0 HA HIS A 25 5.011 10.165 -2.102 1.00 0.00 H new ATOM 0 HB2 HIS A 25 3.032 10.521 0.164 1.00 0.00 H new ATOM 0 HB3 HIS A 25 3.731 8.952 -0.186 1.00 0.00 H new ATOM 0 HD2 HIS A 25 4.137 11.187 2.320 1.00 0.00 H new ATOM 0 HE1 HIS A 25 8.206 10.791 1.414 1.00 0.00 H new ATOM 0 HE2 HIS A 25 6.511 11.566 3.148 1.00 0.00 H new ATOM 356 N PHE A 26 3.344 8.354 -2.859 1.00 0.00 N ATOM 357 CA PHE A 26 2.469 7.484 -3.635 1.00 0.00 C ATOM 358 C PHE A 26 1.288 7.009 -2.793 1.00 0.00 C ATOM 359 O PHE A 26 1.431 6.741 -1.601 1.00 0.00 O ATOM 360 CB PHE A 26 3.250 6.279 -4.164 1.00 0.00 C ATOM 361 CG PHE A 26 2.378 5.114 -4.535 1.00 0.00 C ATOM 362 CD1 PHE A 26 1.847 4.290 -3.555 1.00 0.00 C ATOM 363 CD2 PHE A 26 2.088 4.843 -5.862 1.00 0.00 C ATOM 364 CE1 PHE A 26 1.044 3.217 -3.893 1.00 0.00 C ATOM 365 CE2 PHE A 26 1.285 3.772 -6.206 1.00 0.00 C ATOM 366 CZ PHE A 26 0.763 2.957 -5.220 1.00 0.00 C ATOM 0 H PHE A 26 4.223 7.922 -2.575 1.00 0.00 H new ATOM 0 HA PHE A 26 2.084 8.057 -4.478 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.825 6.585 -5.038 1.00 0.00 H new ATOM 0 HB3 PHE A 26 3.966 5.960 -3.407 1.00 0.00 H new ATOM 0 HD1 PHE A 26 2.063 4.489 -2.516 1.00 0.00 H new ATOM 0 HD2 PHE A 26 2.494 5.476 -6.637 1.00 0.00 H new ATOM 0 HE1 PHE A 26 0.637 2.582 -3.120 1.00 0.00 H new ATOM 0 HE2 PHE A 26 1.066 3.572 -7.245 1.00 0.00 H new ATOM 0 HZ PHE A 26 0.137 2.118 -5.486 1.00 0.00 H new ATOM 376 N MET A 27 0.123 6.907 -3.423 1.00 0.00 N ATOM 377 CA MET A 27 -1.083 6.463 -2.732 1.00 0.00 C ATOM 378 C MET A 27 -2.083 5.863 -3.715 1.00 0.00 C ATOM 379 O MET A 27 -2.324 6.419 -4.787 1.00 0.00 O ATOM 380 CB MET A 27 -1.725 7.631 -1.983 1.00 0.00 C ATOM 381 CG MET A 27 -1.281 7.741 -0.533 1.00 0.00 C ATOM 382 SD MET A 27 -2.391 8.759 0.459 1.00 0.00 S ATOM 383 CE MET A 27 -3.345 7.498 1.301 1.00 0.00 C ATOM 0 H MET A 27 -0.012 7.125 -4.410 1.00 0.00 H new ATOM 0 HA MET A 27 -0.799 5.693 -2.015 1.00 0.00 H new ATOM 0 HB2 MET A 27 -1.484 8.560 -2.500 1.00 0.00 H new ATOM 0 HB3 MET A 27 -2.809 7.521 -2.015 1.00 0.00 H new ATOM 0 HG2 MET A 27 -1.224 6.743 -0.098 1.00 0.00 H new ATOM 0 HG3 MET A 27 -0.277 8.163 -0.496 1.00 0.00 H new ATOM 0 HE1 MET A 27 -4.270 7.933 1.678 1.00 0.00 H new ATOM 0 HE2 MET A 27 -3.580 6.694 0.604 1.00 0.00 H new ATOM 0 HE3 MET A 27 -2.766 7.099 2.134 1.00 0.00 H new ATOM 393 N ILE A 28 -2.661 4.725 -3.344 1.00 0.00 N ATOM 394 CA ILE A 28 -3.635 4.051 -4.193 1.00 0.00 C ATOM 395 C ILE A 28 -5.055 4.274 -3.684 1.00 0.00 C ATOM 396 O ILE A 28 -5.276 5.041 -2.748 1.00 0.00 O ATOM 397 CB ILE A 28 -3.361 2.537 -4.271 1.00 0.00 C ATOM 398 CG1 ILE A 28 -2.476 2.096 -3.103 1.00 0.00 C ATOM 399 CG2 ILE A 28 -2.708 2.185 -5.600 1.00 0.00 C ATOM 400 CD1 ILE A 28 -3.169 2.166 -1.761 1.00 0.00 C ATOM 0 H ILE A 28 -2.471 4.251 -2.461 1.00 0.00 H new ATOM 0 HA ILE A 28 -3.537 4.482 -5.190 1.00 0.00 H new ATOM 0 HB ILE A 28 -4.311 2.007 -4.203 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -2.141 1.073 -3.277 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -1.585 2.723 -3.076 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -2.520 1.112 -5.640 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -3.371 2.469 -6.417 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -1.764 2.722 -5.695 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -2.483 1.839 -0.980 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -3.480 3.192 -1.565 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -4.045 1.517 -1.769 1.00 0.00 H new ATOM 412 N GLU A 29 -6.014 3.596 -4.307 1.00 0.00 N ATOM 413 CA GLU A 29 -7.413 3.720 -3.916 1.00 0.00 C ATOM 414 C GLU A 29 -8.118 2.368 -3.980 1.00 0.00 C ATOM 415 O GLU A 29 -8.122 1.705 -5.018 1.00 0.00 O ATOM 416 CB GLU A 29 -8.131 4.725 -4.819 1.00 0.00 C ATOM 417 CG GLU A 29 -9.556 5.025 -4.383 1.00 0.00 C ATOM 418 CD GLU A 29 -10.289 5.920 -5.364 1.00 0.00 C ATOM 419 OE1 GLU A 29 -10.164 5.689 -6.585 1.00 0.00 O ATOM 420 OE2 GLU A 29 -10.987 6.851 -4.910 1.00 0.00 O ATOM 0 H GLU A 29 -5.848 2.956 -5.084 1.00 0.00 H new ATOM 0 HA GLU A 29 -7.445 4.079 -2.887 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -7.562 5.655 -4.838 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -8.145 4.339 -5.838 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -10.103 4.089 -4.272 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -9.540 5.502 -3.403 1.00 0.00 H new ATOM 427 N CYS A 30 -8.713 1.963 -2.863 1.00 0.00 N ATOM 428 CA CYS A 30 -9.420 0.691 -2.790 1.00 0.00 C ATOM 429 C CYS A 30 -10.755 0.767 -3.524 1.00 0.00 C ATOM 430 O CYS A 30 -11.609 1.590 -3.196 1.00 0.00 O ATOM 431 CB CYS A 30 -9.650 0.294 -1.330 1.00 0.00 C ATOM 432 SG CYS A 30 -10.706 -1.174 -1.116 1.00 0.00 S ATOM 0 H CYS A 30 -8.719 2.499 -1.995 1.00 0.00 H new ATOM 0 HA CYS A 30 -8.803 -0.067 -3.273 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -8.685 0.106 -0.860 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -10.103 1.134 -0.803 1.00 0.00 H new ATOM 0 HG CYS A 30 -10.544 -1.654 0.081 1.00 0.00 H new ATOM 437 N GLY A 31 -10.928 -0.097 -4.519 1.00 0.00 N ATOM 438 CA GLY A 31 -12.161 -0.111 -5.284 1.00 0.00 C ATOM 439 C GLY A 31 -13.298 -0.779 -4.538 1.00 0.00 C ATOM 440 O GLY A 31 -14.265 -1.240 -5.147 1.00 0.00 O ATOM 0 H GLY A 31 -10.236 -0.788 -4.809 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -12.444 0.912 -5.530 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -11.994 -0.631 -6.227 1.00 0.00 H new ATOM 444 N LEU A 32 -13.184 -0.834 -3.216 1.00 0.00 N ATOM 445 CA LEU A 32 -14.211 -1.453 -2.384 1.00 0.00 C ATOM 446 C LEU A 32 -14.647 -0.511 -1.267 1.00 0.00 C ATOM 447 O LEU A 32 -15.807 -0.515 -0.853 1.00 0.00 O ATOM 448 CB LEU A 32 -13.693 -2.763 -1.789 1.00 0.00 C ATOM 449 CG LEU A 32 -13.092 -3.759 -2.781 1.00 0.00 C ATOM 450 CD1 LEU A 32 -12.482 -4.943 -2.046 1.00 0.00 C ATOM 451 CD2 LEU A 32 -14.149 -4.231 -3.769 1.00 0.00 C ATOM 0 H LEU A 32 -12.391 -0.458 -2.697 1.00 0.00 H new ATOM 0 HA LEU A 32 -15.075 -1.665 -3.014 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -12.937 -2.525 -1.041 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -14.515 -3.252 -1.267 1.00 0.00 H new ATOM 0 HG LEU A 32 -12.301 -3.256 -3.337 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -12.059 -5.641 -2.768 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -11.695 -4.591 -1.379 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -13.254 -5.446 -1.464 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -13.704 -4.939 -4.468 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -14.961 -4.717 -3.228 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -14.540 -3.376 -4.320 1.00 0.00 H new ATOM 463 N CYS A 33 -13.711 0.298 -0.782 1.00 0.00 N ATOM 464 CA CYS A 33 -13.997 1.248 0.286 1.00 0.00 C ATOM 465 C CYS A 33 -13.785 2.682 -0.190 1.00 0.00 C ATOM 466 O CYS A 33 -14.148 3.635 0.500 1.00 0.00 O ATOM 467 CB CYS A 33 -13.110 0.965 1.500 1.00 0.00 C ATOM 468 SG CYS A 33 -13.102 -0.780 2.024 1.00 0.00 S ATOM 0 H CYS A 33 -12.746 0.314 -1.113 1.00 0.00 H new ATOM 0 HA CYS A 33 -15.042 1.130 0.573 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -12.089 1.269 1.269 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -13.445 1.582 2.334 1.00 0.00 H new ATOM 0 HG CYS A 33 -12.425 -1.487 1.169 1.00 0.00 H new ATOM 473 N GLN A 34 -13.196 2.826 -1.372 1.00 0.00 N ATOM 474 CA GLN A 34 -12.935 4.144 -1.940 1.00 0.00 C ATOM 475 C GLN A 34 -11.969 4.933 -1.062 1.00 0.00 C ATOM 476 O GLN A 34 -11.964 6.164 -1.080 1.00 0.00 O ATOM 477 CB GLN A 34 -14.244 4.920 -2.104 1.00 0.00 C ATOM 478 CG GLN A 34 -15.131 4.388 -3.218 1.00 0.00 C ATOM 479 CD GLN A 34 -15.983 5.469 -3.852 1.00 0.00 C ATOM 480 OE1 GLN A 34 -16.637 6.247 -3.158 1.00 0.00 O ATOM 481 NE2 GLN A 34 -15.979 5.524 -5.179 1.00 0.00 N ATOM 0 H GLN A 34 -12.890 2.047 -1.955 1.00 0.00 H new ATOM 0 HA GLN A 34 -12.477 4.006 -2.920 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -14.796 4.888 -1.165 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -14.014 5.967 -2.303 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -14.508 3.926 -3.984 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -15.779 3.607 -2.820 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -15.422 4.859 -5.715 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -16.533 6.231 -5.662 1.00 0.00 H new ATOM 490 N ASP A 35 -11.154 4.217 -0.296 1.00 0.00 N ATOM 491 CA ASP A 35 -10.182 4.850 0.588 1.00 0.00 C ATOM 492 C ASP A 35 -8.775 4.754 0.007 1.00 0.00 C ATOM 493 O ASP A 35 -8.452 3.806 -0.709 1.00 0.00 O ATOM 494 CB ASP A 35 -10.222 4.201 1.972 1.00 0.00 C ATOM 495 CG ASP A 35 -11.403 4.670 2.798 1.00 0.00 C ATOM 496 OD1 ASP A 35 -11.947 5.753 2.496 1.00 0.00 O ATOM 497 OD2 ASP A 35 -11.784 3.954 3.747 1.00 0.00 O ATOM 0 H ASP A 35 -11.147 3.197 -0.269 1.00 0.00 H new ATOM 0 HA ASP A 35 -10.445 5.904 0.682 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -10.268 3.118 1.861 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -9.298 4.428 2.503 1.00 0.00 H new ATOM 502 N TRP A 36 -7.944 5.741 0.319 1.00 0.00 N ATOM 503 CA TRP A 36 -6.571 5.768 -0.174 1.00 0.00 C ATOM 504 C TRP A 36 -5.593 5.341 0.915 1.00 0.00 C ATOM 505 O TRP A 36 -5.848 5.539 2.104 1.00 0.00 O ATOM 506 CB TRP A 36 -6.215 7.169 -0.676 1.00 0.00 C ATOM 507 CG TRP A 36 -6.974 7.571 -1.904 1.00 0.00 C ATOM 508 CD1 TRP A 36 -8.281 7.961 -1.968 1.00 0.00 C ATOM 509 CD2 TRP A 36 -6.472 7.620 -3.244 1.00 0.00 C ATOM 510 NE1 TRP A 36 -8.622 8.250 -3.267 1.00 0.00 N ATOM 511 CE2 TRP A 36 -7.530 8.049 -4.069 1.00 0.00 C ATOM 512 CE3 TRP A 36 -5.232 7.345 -3.826 1.00 0.00 C ATOM 513 CZ2 TRP A 36 -7.383 8.208 -5.444 1.00 0.00 C ATOM 514 CZ3 TRP A 36 -5.088 7.502 -5.192 1.00 0.00 C ATOM 515 CH2 TRP A 36 -6.158 7.931 -5.988 1.00 0.00 C ATOM 0 H TRP A 36 -8.196 6.533 0.911 1.00 0.00 H new ATOM 0 HA TRP A 36 -6.495 5.063 -1.002 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -6.411 7.892 0.116 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -5.147 7.210 -0.888 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -8.948 8.032 -1.122 1.00 0.00 H new ATOM 0 HE1 TRP A 36 -9.540 8.563 -3.583 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -4.401 7.016 -3.220 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -8.206 8.538 -6.060 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -4.135 7.290 -5.653 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -6.013 8.045 -7.052 1.00 0.00 H new ATOM 526 N PHE A 37 -4.474 4.755 0.503 1.00 0.00 N ATOM 527 CA PHE A 37 -3.458 4.299 1.445 1.00 0.00 C ATOM 528 C PHE A 37 -2.059 4.476 0.864 1.00 0.00 C ATOM 529 O PHE A 37 -1.896 4.688 -0.339 1.00 0.00 O ATOM 530 CB PHE A 37 -3.691 2.831 1.807 1.00 0.00 C ATOM 531 CG PHE A 37 -5.083 2.546 2.295 1.00 0.00 C ATOM 532 CD1 PHE A 37 -6.156 2.572 1.419 1.00 0.00 C ATOM 533 CD2 PHE A 37 -5.318 2.254 3.628 1.00 0.00 C ATOM 534 CE1 PHE A 37 -7.438 2.310 1.864 1.00 0.00 C ATOM 535 CE2 PHE A 37 -6.597 1.991 4.079 1.00 0.00 C ATOM 536 CZ PHE A 37 -7.659 2.020 3.196 1.00 0.00 C ATOM 0 H PHE A 37 -4.247 4.585 -0.477 1.00 0.00 H new ATOM 0 HA PHE A 37 -3.536 4.905 2.347 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -3.488 2.213 0.932 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -2.978 2.538 2.577 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -5.989 2.800 0.377 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -4.492 2.232 4.323 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -8.266 2.332 1.171 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -6.766 1.763 5.121 1.00 0.00 H new ATOM 0 HZ PHE A 37 -8.660 1.816 3.547 1.00 0.00 H new ATOM 546 N HIS A 38 -1.051 4.388 1.726 1.00 0.00 N ATOM 547 CA HIS A 38 0.336 4.539 1.298 1.00 0.00 C ATOM 548 C HIS A 38 0.943 3.186 0.939 1.00 0.00 C ATOM 549 O HIS A 38 0.783 2.209 1.670 1.00 0.00 O ATOM 550 CB HIS A 38 1.161 5.206 2.399 1.00 0.00 C ATOM 551 CG HIS A 38 0.713 6.597 2.724 1.00 0.00 C ATOM 552 ND1 HIS A 38 0.197 6.954 3.952 1.00 0.00 N ATOM 553 CD2 HIS A 38 0.706 7.724 1.974 1.00 0.00 C ATOM 554 CE1 HIS A 38 -0.109 8.239 3.942 1.00 0.00 C ATOM 555 NE2 HIS A 38 0.191 8.730 2.753 1.00 0.00 N ATOM 0 H HIS A 38 -1.168 4.213 2.724 1.00 0.00 H new ATOM 0 HA HIS A 38 0.351 5.171 0.410 1.00 0.00 H new ATOM 0 HB2 HIS A 38 1.108 4.596 3.301 1.00 0.00 H new ATOM 0 HB3 HIS A 38 2.207 5.232 2.093 1.00 0.00 H new ATOM 0 HD1 HIS A 38 0.071 6.324 4.744 1.00 0.00 H new ATOM 0 HD2 HIS A 38 1.043 7.815 0.952 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -0.533 8.794 4.766 1.00 0.00 H new ATOM 563 N GLY A 39 1.641 3.137 -0.192 1.00 0.00 N ATOM 564 CA GLY A 39 2.260 1.900 -0.628 1.00 0.00 C ATOM 565 C GLY A 39 3.148 1.288 0.438 1.00 0.00 C ATOM 566 O GLY A 39 3.370 0.077 0.451 1.00 0.00 O ATOM 0 H GLY A 39 1.788 3.932 -0.813 1.00 0.00 H new ATOM 0 HA2 GLY A 39 1.484 1.186 -0.903 1.00 0.00 H new ATOM 0 HA3 GLY A 39 2.851 2.089 -1.524 1.00 0.00 H new ATOM 570 N SER A 40 3.658 2.127 1.334 1.00 0.00 N ATOM 571 CA SER A 40 4.530 1.663 2.406 1.00 0.00 C ATOM 572 C SER A 40 3.718 1.040 3.537 1.00 0.00 C ATOM 573 O SER A 40 4.134 0.054 4.147 1.00 0.00 O ATOM 574 CB SER A 40 5.372 2.821 2.945 1.00 0.00 C ATOM 575 OG SER A 40 4.595 3.675 3.768 1.00 0.00 O ATOM 0 H SER A 40 3.482 3.132 1.339 1.00 0.00 H new ATOM 0 HA SER A 40 5.193 0.901 1.996 1.00 0.00 H new ATOM 0 HB2 SER A 40 6.214 2.428 3.515 1.00 0.00 H new ATOM 0 HB3 SER A 40 5.788 3.391 2.114 1.00 0.00 H new ATOM 0 HG SER A 40 5.155 4.406 4.102 1.00 0.00 H new ATOM 581 N CYS A 41 2.555 1.622 3.812 1.00 0.00 N ATOM 582 CA CYS A 41 1.682 1.127 4.869 1.00 0.00 C ATOM 583 C CYS A 41 0.962 -0.145 4.429 1.00 0.00 C ATOM 584 O CYS A 41 0.648 -1.009 5.248 1.00 0.00 O ATOM 585 CB CYS A 41 0.660 2.196 5.259 1.00 0.00 C ATOM 586 SG CYS A 41 1.396 3.707 5.963 1.00 0.00 S ATOM 0 H CYS A 41 2.196 2.438 3.316 1.00 0.00 H new ATOM 0 HA CYS A 41 2.300 0.893 5.736 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.077 2.465 4.378 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -0.035 1.772 5.983 1.00 0.00 H new ATOM 0 HG CYS A 41 0.470 4.604 6.129 1.00 0.00 H new ATOM 591 N VAL A 42 0.704 -0.252 3.130 1.00 0.00 N ATOM 592 CA VAL A 42 0.022 -1.418 2.579 1.00 0.00 C ATOM 593 C VAL A 42 1.014 -2.383 1.940 1.00 0.00 C ATOM 594 O VAL A 42 0.985 -3.584 2.205 1.00 0.00 O ATOM 595 CB VAL A 42 -1.029 -1.010 1.530 1.00 0.00 C ATOM 596 CG1 VAL A 42 -1.967 0.046 2.096 1.00 0.00 C ATOM 597 CG2 VAL A 42 -0.350 -0.508 0.264 1.00 0.00 C ATOM 0 H VAL A 42 0.957 0.454 2.439 1.00 0.00 H new ATOM 0 HA VAL A 42 -0.479 -1.914 3.410 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.622 -1.888 1.274 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.703 0.322 1.340 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.479 -0.353 2.972 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -1.393 0.927 2.382 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.107 -0.224 -0.467 1.00 0.00 H new ATOM 0 HG22 VAL A 42 0.268 0.358 0.501 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.276 -1.298 -0.151 1.00 0.00 H new ATOM 607 N GLY A 43 1.893 -1.849 1.097 1.00 0.00 N ATOM 608 CA GLY A 43 2.882 -2.678 0.434 1.00 0.00 C ATOM 609 C GLY A 43 2.746 -2.646 -1.076 1.00 0.00 C ATOM 610 O GLY A 43 2.903 -3.671 -1.741 1.00 0.00 O ATOM 0 H GLY A 43 1.937 -0.857 0.862 1.00 0.00 H new ATOM 0 HA2 GLY A 43 3.880 -2.341 0.713 1.00 0.00 H new ATOM 0 HA3 GLY A 43 2.783 -3.706 0.783 1.00 0.00 H new ATOM 614 N ILE A 44 2.453 -1.469 -1.618 1.00 0.00 N ATOM 615 CA ILE A 44 2.296 -1.309 -3.058 1.00 0.00 C ATOM 616 C ILE A 44 3.301 -0.307 -3.613 1.00 0.00 C ATOM 617 O ILE A 44 3.675 0.651 -2.936 1.00 0.00 O ATOM 618 CB ILE A 44 0.872 -0.846 -3.420 1.00 0.00 C ATOM 619 CG1 ILE A 44 -0.130 -1.979 -3.190 1.00 0.00 C ATOM 620 CG2 ILE A 44 0.821 -0.373 -4.865 1.00 0.00 C ATOM 621 CD1 ILE A 44 -1.574 -1.541 -3.302 1.00 0.00 C ATOM 0 H ILE A 44 2.320 -0.612 -1.081 1.00 0.00 H new ATOM 0 HA ILE A 44 2.477 -2.286 -3.506 1.00 0.00 H new ATOM 0 HB ILE A 44 0.602 -0.011 -2.774 1.00 0.00 H new ATOM 0 HG12 ILE A 44 0.058 -2.772 -3.914 1.00 0.00 H new ATOM 0 HG13 ILE A 44 0.036 -2.405 -2.201 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -0.191 -0.049 -5.106 1.00 0.00 H new ATOM 0 HG22 ILE A 44 1.511 0.460 -5.000 1.00 0.00 H new ATOM 0 HG23 ILE A 44 1.107 -1.191 -5.526 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -2.228 -2.395 -3.127 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -1.779 -0.769 -2.560 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -1.757 -1.142 -4.300 1.00 0.00 H new ATOM 633 N GLU A 45 3.733 -0.533 -4.850 1.00 0.00 N ATOM 634 CA GLU A 45 4.695 0.352 -5.496 1.00 0.00 C ATOM 635 C GLU A 45 4.082 1.017 -6.725 1.00 0.00 C ATOM 636 O GLU A 45 3.293 0.406 -7.445 1.00 0.00 O ATOM 637 CB GLU A 45 5.950 -0.427 -5.896 1.00 0.00 C ATOM 638 CG GLU A 45 6.708 -1.007 -4.714 1.00 0.00 C ATOM 639 CD GLU A 45 7.453 -2.280 -5.067 1.00 0.00 C ATOM 640 OE1 GLU A 45 7.789 -2.461 -6.256 1.00 0.00 O ATOM 641 OE2 GLU A 45 7.700 -3.095 -4.154 1.00 0.00 O ATOM 0 H GLU A 45 3.432 -1.321 -5.424 1.00 0.00 H new ATOM 0 HA GLU A 45 4.971 1.129 -4.783 1.00 0.00 H new ATOM 0 HB2 GLU A 45 5.666 -1.237 -6.568 1.00 0.00 H new ATOM 0 HB3 GLU A 45 6.614 0.232 -6.455 1.00 0.00 H new ATOM 0 HG2 GLU A 45 7.417 -0.267 -4.343 1.00 0.00 H new ATOM 0 HG3 GLU A 45 6.008 -1.213 -3.904 1.00 0.00 H new ATOM 648 N GLU A 46 4.452 2.273 -6.958 1.00 0.00 N ATOM 649 CA GLU A 46 3.937 3.020 -8.099 1.00 0.00 C ATOM 650 C GLU A 46 4.174 2.259 -9.400 1.00 0.00 C ATOM 651 O GLU A 46 3.429 2.416 -10.368 1.00 0.00 O ATOM 652 CB GLU A 46 4.599 4.398 -8.175 1.00 0.00 C ATOM 653 CG GLU A 46 3.925 5.344 -9.155 1.00 0.00 C ATOM 654 CD GLU A 46 4.330 6.790 -8.942 1.00 0.00 C ATOM 655 OE1 GLU A 46 5.508 7.119 -9.193 1.00 0.00 O ATOM 656 OE2 GLU A 46 3.467 7.591 -8.526 1.00 0.00 O ATOM 0 H GLU A 46 5.105 2.793 -6.373 1.00 0.00 H new ATOM 0 HA GLU A 46 2.863 3.147 -7.962 1.00 0.00 H new ATOM 0 HB2 GLU A 46 4.592 4.850 -7.183 1.00 0.00 H new ATOM 0 HB3 GLU A 46 5.643 4.275 -8.462 1.00 0.00 H new ATOM 0 HG2 GLU A 46 4.176 5.046 -10.173 1.00 0.00 H new ATOM 0 HG3 GLU A 46 2.843 5.255 -9.055 1.00 0.00 H new ATOM 663 N GLU A 47 5.215 1.433 -9.415 1.00 0.00 N ATOM 664 CA GLU A 47 5.551 0.648 -10.597 1.00 0.00 C ATOM 665 C GLU A 47 4.555 -0.491 -10.795 1.00 0.00 C ATOM 666 O GLU A 47 4.325 -0.941 -11.916 1.00 0.00 O ATOM 667 CB GLU A 47 6.969 0.085 -10.478 1.00 0.00 C ATOM 668 CG GLU A 47 7.134 -0.913 -9.344 1.00 0.00 C ATOM 669 CD GLU A 47 8.206 -1.947 -9.629 1.00 0.00 C ATOM 670 OE1 GLU A 47 9.351 -1.547 -9.927 1.00 0.00 O ATOM 671 OE2 GLU A 47 7.900 -3.155 -9.554 1.00 0.00 O ATOM 0 H GLU A 47 5.840 1.290 -8.622 1.00 0.00 H new ATOM 0 HA GLU A 47 5.501 1.306 -11.464 1.00 0.00 H new ATOM 0 HB2 GLU A 47 7.240 -0.397 -11.417 1.00 0.00 H new ATOM 0 HB3 GLU A 47 7.667 0.909 -10.330 1.00 0.00 H new ATOM 0 HG2 GLU A 47 7.385 -0.378 -8.428 1.00 0.00 H new ATOM 0 HG3 GLU A 47 6.184 -1.418 -9.169 1.00 0.00 H new ATOM 678 N ASN A 48 3.967 -0.953 -9.695 1.00 0.00 N ATOM 679 CA ASN A 48 2.996 -2.040 -9.746 1.00 0.00 C ATOM 680 C ASN A 48 1.574 -1.495 -9.835 1.00 0.00 C ATOM 681 O ASN A 48 0.698 -2.114 -10.439 1.00 0.00 O ATOM 682 CB ASN A 48 3.136 -2.935 -8.513 1.00 0.00 C ATOM 683 CG ASN A 48 4.438 -3.713 -8.508 1.00 0.00 C ATOM 684 OD1 ASN A 48 4.999 -4.012 -9.562 1.00 0.00 O ATOM 685 ND2 ASN A 48 4.924 -4.044 -7.318 1.00 0.00 N ATOM 0 H ASN A 48 4.146 -0.591 -8.758 1.00 0.00 H new ATOM 0 HA ASN A 48 3.196 -2.631 -10.640 1.00 0.00 H new ATOM 0 HB2 ASN A 48 3.079 -2.322 -7.614 1.00 0.00 H new ATOM 0 HB3 ASN A 48 2.299 -3.632 -8.477 1.00 0.00 H new ATOM 0 HD21 ASN A 48 5.797 -4.568 -7.251 1.00 0.00 H new ATOM 0 HD22 ASN A 48 4.425 -3.775 -6.470 1.00 0.00 H new ATOM 692 N ALA A 49 1.352 -0.334 -9.229 1.00 0.00 N ATOM 693 CA ALA A 49 0.037 0.296 -9.241 1.00 0.00 C ATOM 694 C ALA A 49 -0.445 0.531 -10.668 1.00 0.00 C ATOM 695 O ALA A 49 -1.609 0.291 -10.988 1.00 0.00 O ATOM 696 CB ALA A 49 0.073 1.607 -8.471 1.00 0.00 C ATOM 0 H ALA A 49 2.066 0.190 -8.723 1.00 0.00 H new ATOM 0 HA ALA A 49 -0.667 -0.379 -8.754 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -0.915 2.066 -8.488 1.00 0.00 H new ATOM 0 HB2 ALA A 49 0.366 1.415 -7.439 1.00 0.00 H new ATOM 0 HB3 ALA A 49 0.794 2.281 -8.933 1.00 0.00 H new ATOM 702 N VAL A 50 0.457 1.004 -11.523 1.00 0.00 N ATOM 703 CA VAL A 50 0.123 1.271 -12.916 1.00 0.00 C ATOM 704 C VAL A 50 -0.522 0.055 -13.571 1.00 0.00 C ATOM 705 O VAL A 50 -1.167 0.167 -14.613 1.00 0.00 O ATOM 706 CB VAL A 50 1.370 1.674 -13.725 1.00 0.00 C ATOM 707 CG1 VAL A 50 2.325 0.497 -13.857 1.00 0.00 C ATOM 708 CG2 VAL A 50 0.970 2.202 -15.094 1.00 0.00 C ATOM 0 H VAL A 50 1.425 1.210 -11.274 1.00 0.00 H new ATOM 0 HA VAL A 50 -0.586 2.099 -12.917 1.00 0.00 H new ATOM 0 HB VAL A 50 1.886 2.471 -13.190 1.00 0.00 H new ATOM 0 HG11 VAL A 50 3.200 0.801 -14.432 1.00 0.00 H new ATOM 0 HG12 VAL A 50 2.638 0.169 -12.866 1.00 0.00 H new ATOM 0 HG13 VAL A 50 1.822 -0.324 -14.369 1.00 0.00 H new ATOM 0 HG21 VAL A 50 1.864 2.482 -15.651 1.00 0.00 H new ATOM 0 HG22 VAL A 50 0.430 1.428 -15.639 1.00 0.00 H new ATOM 0 HG23 VAL A 50 0.329 3.075 -14.974 1.00 0.00 H new ATOM 718 N ASP A 51 -0.344 -1.107 -12.951 1.00 0.00 N ATOM 719 CA ASP A 51 -0.911 -2.346 -13.472 1.00 0.00 C ATOM 720 C ASP A 51 -2.110 -2.787 -12.639 1.00 0.00 C ATOM 721 O ASP A 51 -2.874 -3.662 -13.049 1.00 0.00 O ATOM 722 CB ASP A 51 0.149 -3.449 -13.487 1.00 0.00 C ATOM 723 CG ASP A 51 1.186 -3.240 -14.574 1.00 0.00 C ATOM 724 OD1 ASP A 51 0.790 -3.057 -15.744 1.00 0.00 O ATOM 725 OD2 ASP A 51 2.393 -3.261 -14.254 1.00 0.00 O ATOM 0 H ASP A 51 0.188 -1.217 -12.088 1.00 0.00 H new ATOM 0 HA ASP A 51 -1.248 -2.162 -14.492 1.00 0.00 H new ATOM 0 HB2 ASP A 51 0.645 -3.485 -12.517 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -0.337 -4.414 -13.633 1.00 0.00 H new ATOM 730 N ILE A 52 -2.268 -2.178 -11.469 1.00 0.00 N ATOM 731 CA ILE A 52 -3.375 -2.508 -10.579 1.00 0.00 C ATOM 732 C ILE A 52 -4.655 -1.800 -11.008 1.00 0.00 C ATOM 733 O ILE A 52 -4.831 -0.608 -10.756 1.00 0.00 O ATOM 734 CB ILE A 52 -3.056 -2.131 -9.121 1.00 0.00 C ATOM 735 CG1 ILE A 52 -1.869 -2.949 -8.607 1.00 0.00 C ATOM 736 CG2 ILE A 52 -4.277 -2.347 -8.239 1.00 0.00 C ATOM 737 CD1 ILE A 52 -1.385 -2.518 -7.240 1.00 0.00 C ATOM 0 H ILE A 52 -1.644 -1.453 -11.115 1.00 0.00 H new ATOM 0 HA ILE A 52 -3.521 -3.586 -10.643 1.00 0.00 H new ATOM 0 HB ILE A 52 -2.788 -1.075 -9.085 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -2.153 -4.001 -8.568 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -1.046 -2.867 -9.317 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -4.036 -2.076 -7.211 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -5.098 -1.725 -8.595 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -4.573 -3.395 -8.278 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -0.543 -3.141 -6.939 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -1.070 -1.475 -7.278 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -2.193 -2.627 -6.517 1.00 0.00 H new ATOM 749 N ASP A 53 -5.547 -2.542 -11.655 1.00 0.00 N ATOM 750 CA ASP A 53 -6.814 -1.986 -12.116 1.00 0.00 C ATOM 751 C ASP A 53 -7.714 -1.632 -10.936 1.00 0.00 C ATOM 752 O ASP A 53 -8.302 -0.551 -10.895 1.00 0.00 O ATOM 753 CB ASP A 53 -7.526 -2.979 -13.036 1.00 0.00 C ATOM 754 CG ASP A 53 -8.414 -2.291 -14.054 1.00 0.00 C ATOM 755 OD1 ASP A 53 -8.150 -1.111 -14.370 1.00 0.00 O ATOM 756 OD2 ASP A 53 -9.371 -2.932 -14.536 1.00 0.00 O ATOM 0 H ASP A 53 -5.416 -3.530 -11.872 1.00 0.00 H new ATOM 0 HA ASP A 53 -6.601 -1.074 -12.673 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -6.784 -3.585 -13.556 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -8.128 -3.660 -12.434 1.00 0.00 H new ATOM 761 N ILE A 54 -7.816 -2.549 -9.981 1.00 0.00 N ATOM 762 CA ILE A 54 -8.644 -2.333 -8.801 1.00 0.00 C ATOM 763 C ILE A 54 -7.910 -2.750 -7.531 1.00 0.00 C ATOM 764 O ILE A 54 -7.859 -3.932 -7.190 1.00 0.00 O ATOM 765 CB ILE A 54 -9.970 -3.112 -8.893 1.00 0.00 C ATOM 766 CG1 ILE A 54 -10.701 -2.764 -10.191 1.00 0.00 C ATOM 767 CG2 ILE A 54 -10.847 -2.809 -7.687 1.00 0.00 C ATOM 768 CD1 ILE A 54 -12.088 -3.361 -10.282 1.00 0.00 C ATOM 0 H ILE A 54 -7.336 -3.449 -10.001 1.00 0.00 H new ATOM 0 HA ILE A 54 -8.861 -1.266 -8.759 1.00 0.00 H new ATOM 0 HB ILE A 54 -9.748 -4.179 -8.897 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -10.774 -1.680 -10.278 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -10.108 -3.112 -11.037 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -11.780 -3.367 -7.766 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -10.326 -3.102 -6.775 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -11.064 -1.741 -7.654 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -12.547 -3.073 -11.228 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -12.021 -4.448 -10.227 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -12.697 -2.993 -9.456 1.00 0.00 H new ATOM 780 N TYR A 55 -7.345 -1.771 -6.832 1.00 0.00 N ATOM 781 CA TYR A 55 -6.614 -2.036 -5.599 1.00 0.00 C ATOM 782 C TYR A 55 -7.564 -2.455 -4.481 1.00 0.00 C ATOM 783 O TYR A 55 -8.676 -1.938 -4.370 1.00 0.00 O ATOM 784 CB TYR A 55 -5.823 -0.797 -5.175 1.00 0.00 C ATOM 785 CG TYR A 55 -5.392 -0.821 -3.726 1.00 0.00 C ATOM 786 CD1 TYR A 55 -4.598 -1.849 -3.233 1.00 0.00 C ATOM 787 CD2 TYR A 55 -5.779 0.186 -2.849 1.00 0.00 C ATOM 788 CE1 TYR A 55 -4.203 -1.875 -1.910 1.00 0.00 C ATOM 789 CE2 TYR A 55 -5.387 0.169 -1.525 1.00 0.00 C ATOM 790 CZ TYR A 55 -4.600 -0.864 -1.059 1.00 0.00 C ATOM 791 OH TYR A 55 -4.207 -0.885 0.259 1.00 0.00 O ATOM 0 H TYR A 55 -7.380 -0.787 -7.099 1.00 0.00 H new ATOM 0 HA TYR A 55 -5.920 -2.855 -5.786 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -4.939 -0.706 -5.807 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -6.432 0.090 -5.350 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -4.284 -2.642 -3.896 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -6.397 0.995 -3.209 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -3.587 -2.682 -1.543 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -5.695 0.960 -0.858 1.00 0.00 H new ATOM 0 HH TYR A 55 -4.830 -0.351 0.795 1.00 0.00 H new ATOM 801 N HIS A 56 -7.116 -3.394 -3.654 1.00 0.00 N ATOM 802 CA HIS A 56 -7.925 -3.882 -2.543 1.00 0.00 C ATOM 803 C HIS A 56 -7.206 -3.670 -1.214 1.00 0.00 C ATOM 804 O HIS A 56 -6.221 -4.346 -0.914 1.00 0.00 O ATOM 805 CB HIS A 56 -8.246 -5.365 -2.731 1.00 0.00 C ATOM 806 CG HIS A 56 -9.434 -5.614 -3.608 1.00 0.00 C ATOM 807 ND1 HIS A 56 -10.034 -6.849 -3.730 1.00 0.00 N ATOM 808 CD2 HIS A 56 -10.136 -4.776 -4.407 1.00 0.00 C ATOM 809 CE1 HIS A 56 -11.052 -6.761 -4.568 1.00 0.00 C ATOM 810 NE2 HIS A 56 -11.135 -5.513 -4.993 1.00 0.00 N ATOM 0 H HIS A 56 -6.198 -3.832 -3.732 1.00 0.00 H new ATOM 0 HA HIS A 56 -8.856 -3.316 -2.527 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -7.377 -5.865 -3.159 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -8.424 -5.816 -1.755 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -9.945 -3.723 -4.556 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -11.705 -7.571 -4.856 1.00 0.00 H new ATOM 0 HE2 HIS A 56 -11.829 -5.155 -5.650 1.00 0.00 H new ATOM 819 N CYS A 57 -7.705 -2.728 -0.421 1.00 0.00 N ATOM 820 CA CYS A 57 -7.110 -2.425 0.876 1.00 0.00 C ATOM 821 C CYS A 57 -6.802 -3.707 1.645 1.00 0.00 C ATOM 822 O CYS A 57 -7.384 -4.764 1.398 1.00 0.00 O ATOM 823 CB CYS A 57 -8.049 -1.538 1.696 1.00 0.00 C ATOM 824 SG CYS A 57 -9.466 -2.424 2.420 1.00 0.00 S ATOM 0 H CYS A 57 -8.520 -2.161 -0.654 1.00 0.00 H new ATOM 0 HA CYS A 57 -6.175 -1.891 0.704 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -7.480 -1.069 2.498 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -8.423 -0.736 1.059 1.00 0.00 H new ATOM 0 HG CYS A 57 -10.175 -2.958 1.470 1.00 0.00 H new ATOM 829 N PRO A 58 -5.866 -3.612 2.601 1.00 0.00 N ATOM 830 CA PRO A 58 -5.460 -4.753 3.427 1.00 0.00 C ATOM 831 C PRO A 58 -6.552 -5.181 4.402 1.00 0.00 C ATOM 832 O PRO A 58 -6.331 -6.037 5.259 1.00 0.00 O ATOM 833 CB PRO A 58 -4.242 -4.225 4.188 1.00 0.00 C ATOM 834 CG PRO A 58 -4.433 -2.748 4.230 1.00 0.00 C ATOM 835 CD PRO A 58 -5.133 -2.384 2.950 1.00 0.00 C ATOM 0 HA PRO A 58 -5.253 -5.638 2.825 1.00 0.00 H new ATOM 0 HB2 PRO A 58 -4.189 -4.646 5.192 1.00 0.00 H new ATOM 0 HB3 PRO A 58 -3.314 -4.490 3.682 1.00 0.00 H new ATOM 0 HG2 PRO A 58 -5.027 -2.456 5.096 1.00 0.00 H new ATOM 0 HG3 PRO A 58 -3.476 -2.233 4.311 1.00 0.00 H new ATOM 0 HD2 PRO A 58 -5.807 -1.539 3.087 1.00 0.00 H new ATOM 0 HD3 PRO A 58 -4.425 -2.103 2.170 1.00 0.00 H new ATOM 843 N ASP A 59 -7.729 -4.581 4.264 1.00 0.00 N ATOM 844 CA ASP A 59 -8.857 -4.902 5.132 1.00 0.00 C ATOM 845 C ASP A 59 -9.915 -5.699 4.376 1.00 0.00 C ATOM 846 O ASP A 59 -10.673 -6.466 4.971 1.00 0.00 O ATOM 847 CB ASP A 59 -9.472 -3.621 5.698 1.00 0.00 C ATOM 848 CG ASP A 59 -10.067 -3.825 7.078 1.00 0.00 C ATOM 849 OD1 ASP A 59 -9.572 -4.705 7.813 1.00 0.00 O ATOM 850 OD2 ASP A 59 -11.028 -3.106 7.422 1.00 0.00 O ATOM 0 H ASP A 59 -7.927 -3.870 3.560 1.00 0.00 H new ATOM 0 HA ASP A 59 -8.488 -5.513 5.956 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -8.708 -2.845 5.746 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -10.247 -3.263 5.020 1.00 0.00 H new ATOM 855 N CYS A 60 -9.963 -5.511 3.062 1.00 0.00 N ATOM 856 CA CYS A 60 -10.929 -6.211 2.223 1.00 0.00 C ATOM 857 C CYS A 60 -10.345 -7.518 1.694 1.00 0.00 C ATOM 858 O CYS A 60 -11.066 -8.494 1.492 1.00 0.00 O ATOM 859 CB CYS A 60 -11.359 -5.322 1.055 1.00 0.00 C ATOM 860 SG CYS A 60 -12.220 -3.798 1.558 1.00 0.00 S ATOM 0 H CYS A 60 -9.344 -4.879 2.554 1.00 0.00 H new ATOM 0 HA CYS A 60 -11.801 -6.445 2.834 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -10.477 -5.053 0.473 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -12.012 -5.895 0.397 1.00 0.00 H new ATOM 0 HG CYS A 60 -11.481 -3.141 2.402 1.00 0.00 H new ATOM 865 N GLU A 61 -9.034 -7.527 1.473 1.00 0.00 N ATOM 866 CA GLU A 61 -8.353 -8.713 0.967 1.00 0.00 C ATOM 867 C GLU A 61 -8.568 -9.902 1.899 1.00 0.00 C ATOM 868 O GLU A 61 -8.342 -11.051 1.520 1.00 0.00 O ATOM 869 CB GLU A 61 -6.856 -8.441 0.807 1.00 0.00 C ATOM 870 CG GLU A 61 -6.044 -9.680 0.473 1.00 0.00 C ATOM 871 CD GLU A 61 -4.556 -9.401 0.401 1.00 0.00 C ATOM 872 OE1 GLU A 61 -4.173 -8.378 -0.205 1.00 0.00 O ATOM 873 OE2 GLU A 61 -3.773 -10.205 0.950 1.00 0.00 O ATOM 0 H GLU A 61 -8.423 -6.727 1.636 1.00 0.00 H new ATOM 0 HA GLU A 61 -8.776 -8.955 -0.008 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -6.712 -7.700 0.021 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -6.474 -8.005 1.730 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -6.230 -10.446 1.226 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -6.381 -10.084 -0.482 1.00 0.00 H new ATOM 880 N ALA A 62 -9.005 -9.617 3.122 1.00 0.00 N ATOM 881 CA ALA A 62 -9.252 -10.662 4.108 1.00 0.00 C ATOM 882 C ALA A 62 -10.597 -11.339 3.866 1.00 0.00 C ATOM 883 O ALA A 62 -10.948 -12.305 4.543 1.00 0.00 O ATOM 884 CB ALA A 62 -9.195 -10.084 5.514 1.00 0.00 C ATOM 0 H ALA A 62 -9.195 -8.671 3.453 1.00 0.00 H new ATOM 0 HA ALA A 62 -8.472 -11.416 4.005 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -9.381 -10.875 6.240 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -8.209 -9.654 5.691 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -9.954 -9.309 5.620 1.00 0.00 H new ATOM 890 N VAL A 63 -11.347 -10.824 2.896 1.00 0.00 N ATOM 891 CA VAL A 63 -12.654 -11.380 2.565 1.00 0.00 C ATOM 892 C VAL A 63 -12.826 -11.516 1.056 1.00 0.00 C ATOM 893 O VAL A 63 -13.182 -12.583 0.555 1.00 0.00 O ATOM 894 CB VAL A 63 -13.793 -10.506 3.123 1.00 0.00 C ATOM 895 CG1 VAL A 63 -15.134 -11.203 2.951 1.00 0.00 C ATOM 896 CG2 VAL A 63 -13.540 -10.173 4.586 1.00 0.00 C ATOM 0 H VAL A 63 -11.072 -10.024 2.326 1.00 0.00 H new ATOM 0 HA VAL A 63 -12.704 -12.367 3.025 1.00 0.00 H new ATOM 0 HB VAL A 63 -13.821 -9.573 2.561 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -15.927 -10.571 3.351 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -15.316 -11.386 1.892 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -15.122 -12.152 3.487 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -14.354 -9.555 4.965 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -13.485 -11.095 5.165 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -12.599 -9.630 4.678 1.00 0.00 H new ATOM 906 N PHE A 64 -12.571 -10.429 0.336 1.00 0.00 N ATOM 907 CA PHE A 64 -12.698 -10.427 -1.117 1.00 0.00 C ATOM 908 C PHE A 64 -11.571 -11.227 -1.762 1.00 0.00 C ATOM 909 O PHE A 64 -11.810 -12.080 -2.615 1.00 0.00 O ATOM 910 CB PHE A 64 -12.690 -8.992 -1.648 1.00 0.00 C ATOM 911 CG PHE A 64 -13.972 -8.252 -1.395 1.00 0.00 C ATOM 912 CD1 PHE A 64 -14.270 -7.767 -0.132 1.00 0.00 C ATOM 913 CD2 PHE A 64 -14.880 -8.041 -2.420 1.00 0.00 C ATOM 914 CE1 PHE A 64 -15.449 -7.085 0.105 1.00 0.00 C ATOM 915 CE2 PHE A 64 -16.060 -7.359 -2.190 1.00 0.00 C ATOM 916 CZ PHE A 64 -16.345 -6.882 -0.925 1.00 0.00 C ATOM 0 H PHE A 64 -12.275 -9.538 0.735 1.00 0.00 H new ATOM 0 HA PHE A 64 -13.647 -10.897 -1.375 1.00 0.00 H new ATOM 0 HB2 PHE A 64 -11.868 -8.446 -1.185 1.00 0.00 H new ATOM 0 HB3 PHE A 64 -12.496 -9.011 -2.720 1.00 0.00 H new ATOM 0 HD1 PHE A 64 -13.573 -7.924 0.678 1.00 0.00 H new ATOM 0 HD2 PHE A 64 -14.663 -8.414 -3.410 1.00 0.00 H new ATOM 0 HE1 PHE A 64 -15.669 -6.712 1.094 1.00 0.00 H new ATOM 0 HE2 PHE A 64 -16.758 -7.199 -2.998 1.00 0.00 H new ATOM 0 HZ PHE A 64 -17.268 -6.351 -0.742 1.00 0.00 H new ATOM 926 N GLY A 65 -10.339 -10.943 -1.349 1.00 0.00 N ATOM 927 CA GLY A 65 -9.193 -11.643 -1.898 1.00 0.00 C ATOM 928 C GLY A 65 -8.124 -10.696 -2.406 1.00 0.00 C ATOM 929 O GLY A 65 -7.974 -9.575 -1.919 1.00 0.00 O ATOM 0 H GLY A 65 -10.115 -10.241 -0.644 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -8.766 -12.291 -1.133 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -9.521 -12.287 -2.714 1.00 0.00 H new ATOM 933 N PRO A 66 -7.357 -11.147 -3.410 1.00 0.00 N ATOM 934 CA PRO A 66 -6.282 -10.348 -4.006 1.00 0.00 C ATOM 935 C PRO A 66 -6.816 -9.170 -4.814 1.00 0.00 C ATOM 936 O PRO A 66 -8.018 -9.066 -5.058 1.00 0.00 O ATOM 937 CB PRO A 66 -5.566 -11.344 -4.922 1.00 0.00 C ATOM 938 CG PRO A 66 -6.600 -12.364 -5.255 1.00 0.00 C ATOM 939 CD PRO A 66 -7.480 -12.472 -4.040 1.00 0.00 C ATOM 0 HA PRO A 66 -5.636 -9.904 -3.249 1.00 0.00 H new ATOM 0 HB2 PRO A 66 -5.189 -10.855 -5.820 1.00 0.00 H new ATOM 0 HB3 PRO A 66 -4.710 -11.797 -4.422 1.00 0.00 H new ATOM 0 HG2 PRO A 66 -7.177 -12.064 -6.130 1.00 0.00 H new ATOM 0 HG3 PRO A 66 -6.140 -13.324 -5.491 1.00 0.00 H new ATOM 0 HD2 PRO A 66 -8.512 -12.694 -4.310 1.00 0.00 H new ATOM 0 HD3 PRO A 66 -7.147 -13.267 -3.372 1.00 0.00 H new ATOM 947 N SER A 67 -5.915 -8.284 -5.226 1.00 0.00 N ATOM 948 CA SER A 67 -6.296 -7.111 -6.003 1.00 0.00 C ATOM 949 C SER A 67 -6.434 -7.460 -7.482 1.00 0.00 C ATOM 950 O SER A 67 -5.875 -8.453 -7.951 1.00 0.00 O ATOM 951 CB SER A 67 -5.262 -5.997 -5.825 1.00 0.00 C ATOM 952 OG SER A 67 -5.367 -5.034 -6.860 1.00 0.00 O ATOM 0 H SER A 67 -4.916 -8.356 -5.034 1.00 0.00 H new ATOM 0 HA SER A 67 -7.262 -6.762 -5.638 1.00 0.00 H new ATOM 0 HB2 SER A 67 -5.406 -5.514 -4.859 1.00 0.00 H new ATOM 0 HB3 SER A 67 -4.259 -6.424 -5.822 1.00 0.00 H new ATOM 0 HG SER A 67 -6.279 -4.676 -6.883 1.00 0.00 H new ATOM 958 N ILE A 68 -7.181 -6.638 -8.211 1.00 0.00 N ATOM 959 CA ILE A 68 -7.392 -6.859 -9.636 1.00 0.00 C ATOM 960 C ILE A 68 -6.308 -6.177 -10.464 1.00 0.00 C ATOM 961 O ILE A 68 -5.716 -5.187 -10.035 1.00 0.00 O ATOM 962 CB ILE A 68 -8.770 -6.341 -10.088 1.00 0.00 C ATOM 963 CG1 ILE A 68 -9.839 -6.703 -9.055 1.00 0.00 C ATOM 964 CG2 ILE A 68 -9.129 -6.912 -11.452 1.00 0.00 C ATOM 965 CD1 ILE A 68 -10.020 -8.193 -8.868 1.00 0.00 C ATOM 0 H ILE A 68 -7.650 -5.813 -7.838 1.00 0.00 H new ATOM 0 HA ILE A 68 -7.347 -7.936 -9.799 1.00 0.00 H new ATOM 0 HB ILE A 68 -8.724 -5.255 -10.171 1.00 0.00 H new ATOM 0 HG12 ILE A 68 -9.574 -6.255 -8.098 1.00 0.00 H new ATOM 0 HG13 ILE A 68 -10.790 -6.265 -9.360 1.00 0.00 H new ATOM 0 HG21 ILE A 68 -10.106 -6.537 -11.758 1.00 0.00 H new ATOM 0 HG22 ILE A 68 -8.379 -6.609 -12.182 1.00 0.00 H new ATOM 0 HG23 ILE A 68 -9.160 -8.000 -11.394 1.00 0.00 H new ATOM 0 HD11 ILE A 68 -10.793 -8.375 -8.121 1.00 0.00 H new ATOM 0 HD12 ILE A 68 -10.316 -8.645 -9.815 1.00 0.00 H new ATOM 0 HD13 ILE A 68 -9.081 -8.634 -8.533 1.00 0.00 H new ATOM 977 N MET A 69 -6.055 -6.713 -11.654 1.00 0.00 N ATOM 978 CA MET A 69 -5.044 -6.153 -12.544 1.00 0.00 C ATOM 979 C MET A 69 -5.678 -5.647 -13.835 1.00 0.00 C ATOM 980 O MET A 69 -6.712 -6.152 -14.272 1.00 0.00 O ATOM 981 CB MET A 69 -3.978 -7.203 -12.863 1.00 0.00 C ATOM 982 CG MET A 69 -3.055 -7.506 -11.694 1.00 0.00 C ATOM 983 SD MET A 69 -1.520 -6.561 -11.757 1.00 0.00 S ATOM 984 CE MET A 69 -1.814 -5.351 -10.470 1.00 0.00 C ATOM 0 H MET A 69 -6.535 -7.533 -12.024 1.00 0.00 H new ATOM 0 HA MET A 69 -4.574 -5.311 -12.036 1.00 0.00 H new ATOM 0 HB2 MET A 69 -4.469 -8.124 -13.176 1.00 0.00 H new ATOM 0 HB3 MET A 69 -3.381 -6.858 -13.707 1.00 0.00 H new ATOM 0 HG2 MET A 69 -3.574 -7.287 -10.761 1.00 0.00 H new ATOM 0 HG3 MET A 69 -2.822 -8.571 -11.687 1.00 0.00 H new ATOM 0 HE1 MET A 69 -1.373 -4.397 -10.760 1.00 0.00 H new ATOM 0 HE2 MET A 69 -2.887 -5.226 -10.326 1.00 0.00 H new ATOM 0 HE3 MET A 69 -1.361 -5.692 -9.539 1.00 0.00 H new ATOM 994 N LYS A 70 -5.052 -4.644 -14.443 1.00 0.00 N ATOM 995 CA LYS A 70 -5.553 -4.069 -15.685 1.00 0.00 C ATOM 996 C LYS A 70 -5.459 -5.075 -16.828 1.00 0.00 C ATOM 997 O LYS A 70 -4.782 -6.096 -16.714 1.00 0.00 O ATOM 998 CB LYS A 70 -4.768 -2.804 -16.039 1.00 0.00 C ATOM 999 CG LYS A 70 -5.016 -1.648 -15.087 1.00 0.00 C ATOM 1000 CD LYS A 70 -4.830 -0.307 -15.778 1.00 0.00 C ATOM 1001 CE LYS A 70 -4.573 0.806 -14.774 1.00 0.00 C ATOM 1002 NZ LYS A 70 -4.403 2.127 -15.442 1.00 0.00 N ATOM 0 H LYS A 70 -4.196 -4.213 -14.095 1.00 0.00 H new ATOM 0 HA LYS A 70 -6.601 -3.809 -15.538 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -3.703 -3.037 -16.045 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -5.032 -2.494 -17.050 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -6.028 -1.715 -14.687 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -4.333 -1.720 -14.240 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -3.995 -0.369 -16.476 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -5.719 -0.072 -16.364 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -5.404 0.859 -14.070 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -3.679 0.574 -14.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -4.230 2.859 -14.724 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -3.595 2.084 -16.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -5.266 2.361 -15.974 1.00 0.00 H new