USER MOD reduce.3.24.130724 H: found=0, std=0, add=387, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 388 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 67 LYS NZ :NH3+ 154:sc= -0.911 (180deg=-2.11!) USER MOD Set 1.2: A 68 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 10 CYS SG : rot -163:sc= 0.502 USER MOD Set 2.2: A 56 CYS SG : rot 180:sc= -2.58! USER MOD Set 2.3: A 59 CYS SG : rot 82:sc= 1.73 USER MOD Single : A 8 LYS NZ :NH3+ 167:sc=-0.00631 (180deg=-0.153) USER MOD Single : A 13 CYS SG : rot -32:sc= -1.55 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=-0.3) USER MOD Single : A 39 GLN : amide:sc= -1.38 K(o=-1.4,f=-0.29) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 THR OG1 : rot -100:sc= 0.715 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 MET CE :methyl 140:sc= -0.202 (180deg=-0.857) USER MOD Single : A 57 THR OG1 : rot -148:sc= -1.17 USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 SER OG : rot 89:sc= 1.21 USER MOD Single : A 64 LYS NZ :NH3+ 158:sc= -0.144 (180deg=-0.677) USER MOD Single : A 66 LYS NZ :NH3+ -134:sc= 0.132 (180deg=-0.414) USER MOD ----------------------------------------------------------------- ATOM 108 N LYS A 8 -16.378 1.407 -6.557 1.00 0.00 N ATOM 109 CA LYS A 8 -15.312 1.049 -5.628 1.00 0.00 C ATOM 110 C LYS A 8 -13.965 1.472 -6.197 1.00 0.00 C ATOM 111 O LYS A 8 -13.431 0.843 -7.111 1.00 0.00 O ATOM 112 CB LYS A 8 -15.312 -0.456 -5.315 1.00 0.00 C ATOM 113 CG LYS A 8 -16.499 -0.922 -4.474 1.00 0.00 C ATOM 114 CD LYS A 8 -17.752 -1.131 -5.312 1.00 0.00 C ATOM 115 CE LYS A 8 -18.975 -1.399 -4.443 1.00 0.00 C ATOM 116 NZ LYS A 8 -19.388 -0.191 -3.680 1.00 0.00 N ATOM 0 HA LYS A 8 -15.491 1.578 -4.692 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -15.306 -1.011 -6.253 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -14.390 -0.706 -4.791 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -16.241 -1.854 -3.970 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -16.703 -0.185 -3.697 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -17.929 -0.249 -5.927 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -17.599 -1.969 -5.992 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -19.801 -1.732 -5.071 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -18.756 -2.210 -3.748 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -20.335 -0.341 -3.278 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -18.709 -0.017 -2.911 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -19.408 0.631 -4.316 1.00 0.00 H new ATOM 130 N ARG A 9 -13.442 2.566 -5.669 1.00 0.00 N ATOM 131 CA ARG A 9 -12.191 3.135 -6.138 1.00 0.00 C ATOM 132 C ARG A 9 -11.209 3.274 -4.982 1.00 0.00 C ATOM 133 O ARG A 9 -11.501 2.862 -3.858 1.00 0.00 O ATOM 134 CB ARG A 9 -12.471 4.508 -6.745 1.00 0.00 C ATOM 135 CG ARG A 9 -13.643 4.496 -7.707 1.00 0.00 C ATOM 136 CD ARG A 9 -13.198 4.301 -9.143 1.00 0.00 C ATOM 137 NE ARG A 9 -12.731 5.547 -9.753 1.00 0.00 N ATOM 138 CZ ARG A 9 -12.745 5.770 -11.067 1.00 0.00 C ATOM 139 NH1 ARG A 9 -13.110 4.800 -11.899 1.00 0.00 N ATOM 140 NH2 ARG A 9 -12.393 6.960 -11.549 1.00 0.00 N ATOM 0 H ARG A 9 -13.873 3.084 -4.903 1.00 0.00 H new ATOM 0 HA ARG A 9 -11.752 2.478 -6.889 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -12.671 5.220 -5.945 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -11.581 4.858 -7.268 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -14.332 3.698 -7.429 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -14.191 5.434 -7.622 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -12.399 3.561 -9.176 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -14.027 3.901 -9.727 1.00 0.00 H new ATOM 0 HE ARG A 9 -12.377 6.282 -9.141 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -13.379 3.887 -11.532 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -13.121 4.968 -12.905 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -12.111 7.705 -10.912 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -12.405 7.127 -12.555 1.00 0.00 H new ATOM 154 N CYS A 10 -10.049 3.855 -5.257 1.00 0.00 N ATOM 155 CA CYS A 10 -9.096 4.177 -4.211 1.00 0.00 C ATOM 156 C CYS A 10 -9.698 5.228 -3.288 1.00 0.00 C ATOM 157 O CYS A 10 -10.092 6.301 -3.739 1.00 0.00 O ATOM 158 CB CYS A 10 -7.790 4.698 -4.812 1.00 0.00 C ATOM 159 SG CYS A 10 -6.523 5.099 -3.584 1.00 0.00 S ATOM 0 H CYS A 10 -9.748 4.112 -6.197 1.00 0.00 H new ATOM 0 HA CYS A 10 -8.875 3.273 -3.644 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -7.393 3.949 -5.497 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -8.004 5.589 -5.403 1.00 0.00 H new ATOM 0 HG CYS A 10 -5.612 5.848 -4.130 1.00 0.00 H new ATOM 165 N GLU A 11 -9.765 4.923 -2.001 1.00 0.00 N ATOM 166 CA GLU A 11 -10.422 5.807 -1.041 1.00 0.00 C ATOM 167 C GLU A 11 -9.569 7.040 -0.748 1.00 0.00 C ATOM 168 O GLU A 11 -9.988 7.943 -0.025 1.00 0.00 O ATOM 169 CB GLU A 11 -10.724 5.052 0.254 1.00 0.00 C ATOM 170 CG GLU A 11 -11.512 3.773 0.035 1.00 0.00 C ATOM 171 CD GLU A 11 -12.010 3.167 1.328 1.00 0.00 C ATOM 172 OE1 GLU A 11 -11.213 2.501 2.026 1.00 0.00 O ATOM 173 OE2 GLU A 11 -13.205 3.358 1.652 1.00 0.00 O ATOM 0 H GLU A 11 -9.374 4.073 -1.595 1.00 0.00 H new ATOM 0 HA GLU A 11 -11.360 6.144 -1.483 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -9.785 4.811 0.753 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -11.283 5.704 0.925 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -12.362 3.981 -0.615 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -10.884 3.048 -0.483 1.00 0.00 H new ATOM 180 N VAL A 12 -8.372 7.072 -1.317 1.00 0.00 N ATOM 181 CA VAL A 12 -7.467 8.199 -1.132 1.00 0.00 C ATOM 182 C VAL A 12 -7.642 9.234 -2.243 1.00 0.00 C ATOM 183 O VAL A 12 -8.089 10.358 -2.003 1.00 0.00 O ATOM 184 CB VAL A 12 -5.995 7.731 -1.102 1.00 0.00 C ATOM 185 CG1 VAL A 12 -5.056 8.903 -0.854 1.00 0.00 C ATOM 186 CG2 VAL A 12 -5.793 6.649 -0.049 1.00 0.00 C ATOM 0 H VAL A 12 -8.004 6.329 -1.912 1.00 0.00 H new ATOM 0 HA VAL A 12 -7.716 8.657 -0.175 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.757 7.307 -2.078 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -4.026 8.547 -0.837 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.173 9.638 -1.650 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -5.296 9.365 0.104 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -4.749 6.335 -0.046 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -6.056 7.043 0.933 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -6.429 5.794 -0.279 1.00 0.00 H new ATOM 196 N CYS A 13 -7.300 8.847 -3.464 1.00 0.00 N ATOM 197 CA CYS A 13 -7.293 9.783 -4.579 1.00 0.00 C ATOM 198 C CYS A 13 -8.563 9.667 -5.424 1.00 0.00 C ATOM 199 O CYS A 13 -8.850 10.537 -6.244 1.00 0.00 O ATOM 200 CB CYS A 13 -6.053 9.544 -5.447 1.00 0.00 C ATOM 201 SG CYS A 13 -5.782 10.787 -6.733 1.00 0.00 S ATOM 0 H CYS A 13 -7.025 7.895 -3.707 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.263 10.793 -4.171 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -5.175 9.511 -4.802 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -6.139 8.565 -5.919 1.00 0.00 H new ATOM 0 HG CYS A 13 -6.928 11.243 -7.144 1.00 0.00 H new ATOM 207 N GLY A 14 -9.319 8.594 -5.223 1.00 0.00 N ATOM 208 CA GLY A 14 -10.532 8.386 -5.995 1.00 0.00 C ATOM 209 C GLY A 14 -10.272 7.662 -7.304 1.00 0.00 C ATOM 210 O GLY A 14 -11.206 7.324 -8.034 1.00 0.00 O ATOM 0 H GLY A 14 -9.115 7.864 -4.540 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -11.243 7.812 -5.401 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -10.996 9.350 -6.203 1.00 0.00 H new ATOM 214 N LYS A 15 -8.998 7.414 -7.596 1.00 0.00 N ATOM 215 CA LYS A 15 -8.609 6.742 -8.832 1.00 0.00 C ATOM 216 C LYS A 15 -9.036 5.281 -8.824 1.00 0.00 C ATOM 217 O LYS A 15 -9.261 4.690 -7.764 1.00 0.00 O ATOM 218 CB LYS A 15 -7.093 6.843 -9.038 1.00 0.00 C ATOM 219 CG LYS A 15 -6.604 8.261 -9.279 1.00 0.00 C ATOM 220 CD LYS A 15 -5.112 8.300 -9.572 1.00 0.00 C ATOM 221 CE LYS A 15 -4.666 9.694 -9.981 1.00 0.00 C ATOM 222 NZ LYS A 15 -3.214 9.752 -10.291 1.00 0.00 N ATOM 0 H LYS A 15 -8.216 7.669 -6.992 1.00 0.00 H new ATOM 0 HA LYS A 15 -9.117 7.241 -9.657 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -6.588 6.438 -8.161 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -6.808 6.220 -9.886 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -7.150 8.697 -10.115 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -6.819 8.874 -8.404 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.557 7.983 -8.689 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.877 7.593 -10.367 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -5.235 10.014 -10.854 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -4.892 10.396 -9.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.956 10.722 -10.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -2.668 9.473 -9.451 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -3.000 9.102 -11.075 1.00 0.00 H new ATOM 236 N ALA A 16 -9.141 4.702 -10.011 1.00 0.00 N ATOM 237 CA ALA A 16 -9.526 3.310 -10.156 1.00 0.00 C ATOM 238 C ALA A 16 -8.383 2.389 -9.744 1.00 0.00 C ATOM 239 O ALA A 16 -7.210 2.738 -9.889 1.00 0.00 O ATOM 240 CB ALA A 16 -9.944 3.030 -11.594 1.00 0.00 C ATOM 0 H ALA A 16 -8.963 5.181 -10.893 1.00 0.00 H new ATOM 0 HA ALA A 16 -10.374 3.114 -9.499 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -10.231 1.983 -11.692 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -10.790 3.664 -11.857 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -9.110 3.242 -12.263 1.00 0.00 H new ATOM 246 N PRO A 17 -8.707 1.211 -9.197 1.00 0.00 N ATOM 247 CA PRO A 17 -7.704 0.216 -8.826 1.00 0.00 C ATOM 248 C PRO A 17 -7.118 -0.491 -10.047 1.00 0.00 C ATOM 249 O PRO A 17 -7.824 -1.213 -10.757 1.00 0.00 O ATOM 250 CB PRO A 17 -8.486 -0.754 -7.946 1.00 0.00 C ATOM 251 CG PRO A 17 -9.892 -0.659 -8.426 1.00 0.00 C ATOM 252 CD PRO A 17 -10.079 0.760 -8.889 1.00 0.00 C ATOM 0 HA PRO A 17 -6.843 0.657 -8.323 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -8.104 -1.770 -8.042 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -8.409 -0.482 -6.893 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -10.075 -1.362 -9.239 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -10.594 -0.905 -7.629 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -10.724 0.813 -9.766 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -10.539 1.376 -8.116 1.00 0.00 H new ATOM 260 N ARG A 18 -5.829 -0.266 -10.298 1.00 0.00 N ATOM 261 CA ARG A 18 -5.162 -0.849 -11.457 1.00 0.00 C ATOM 262 C ARG A 18 -5.226 -2.372 -11.405 1.00 0.00 C ATOM 263 O ARG A 18 -4.774 -2.991 -10.443 1.00 0.00 O ATOM 264 CB ARG A 18 -3.703 -0.393 -11.534 1.00 0.00 C ATOM 265 CG ARG A 18 -3.041 -0.756 -12.853 1.00 0.00 C ATOM 266 CD ARG A 18 -3.664 0.020 -14.000 1.00 0.00 C ATOM 267 NE ARG A 18 -3.714 -0.754 -15.236 1.00 0.00 N ATOM 268 CZ ARG A 18 -4.538 -0.478 -16.244 1.00 0.00 C ATOM 269 NH1 ARG A 18 -5.293 0.615 -16.204 1.00 0.00 N ATOM 270 NH2 ARG A 18 -4.584 -1.274 -17.303 1.00 0.00 N ATOM 0 H ARG A 18 -5.228 0.315 -9.714 1.00 0.00 H new ATOM 0 HA ARG A 18 -5.683 -0.504 -12.350 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -3.657 0.687 -11.395 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -3.142 -0.844 -10.715 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.974 -0.542 -12.800 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -3.143 -1.826 -13.034 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -4.674 0.323 -13.723 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -3.093 0.933 -14.169 1.00 0.00 H new ATOM 0 HE ARG A 18 -3.083 -1.550 -15.333 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -5.241 1.242 -15.401 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -5.925 0.827 -16.976 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -3.987 -2.100 -17.346 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -5.216 -1.061 -18.074 1.00 0.00 H new ATOM 560 N PRO A 36 -8.472 -8.393 -5.138 1.00 0.00 N ATOM 561 CA PRO A 36 -7.613 -8.621 -6.315 1.00 0.00 C ATOM 562 C PRO A 36 -7.028 -7.339 -6.908 1.00 0.00 C ATOM 563 O PRO A 36 -5.887 -7.326 -7.363 1.00 0.00 O ATOM 564 CB PRO A 36 -8.561 -9.280 -7.322 1.00 0.00 C ATOM 565 CG PRO A 36 -9.612 -9.923 -6.487 1.00 0.00 C ATOM 566 CD PRO A 36 -9.794 -9.028 -5.294 1.00 0.00 C ATOM 0 HA PRO A 36 -6.741 -9.220 -6.052 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -8.991 -8.544 -8.002 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -8.039 -10.014 -7.936 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -10.544 -10.027 -7.043 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -9.310 -10.925 -6.181 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -10.577 -8.289 -5.462 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -10.075 -9.594 -4.406 1.00 0.00 H new ATOM 574 N ASN A 37 -7.807 -6.264 -6.892 1.00 0.00 N ATOM 575 CA ASN A 37 -7.384 -5.014 -7.520 1.00 0.00 C ATOM 576 C ASN A 37 -7.126 -3.924 -6.482 1.00 0.00 C ATOM 577 O ASN A 37 -6.595 -2.859 -6.807 1.00 0.00 O ATOM 578 CB ASN A 37 -8.450 -4.531 -8.512 1.00 0.00 C ATOM 579 CG ASN A 37 -8.789 -5.566 -9.573 1.00 0.00 C ATOM 580 OD1 ASN A 37 -7.943 -6.361 -9.985 1.00 0.00 O ATOM 581 ND2 ASN A 37 -10.033 -5.557 -10.029 1.00 0.00 N ATOM 0 H ASN A 37 -8.728 -6.230 -6.455 1.00 0.00 H new ATOM 0 HA ASN A 37 -6.452 -5.212 -8.049 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -9.356 -4.270 -7.965 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -8.099 -3.621 -8.999 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -10.318 -6.224 -10.746 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -10.705 -4.883 -9.663 1.00 0.00 H new ATOM 588 N LEU A 38 -7.493 -4.192 -5.235 1.00 0.00 N ATOM 589 CA LEU A 38 -7.410 -3.187 -4.183 1.00 0.00 C ATOM 590 C LEU A 38 -6.514 -3.651 -3.050 1.00 0.00 C ATOM 591 O LEU A 38 -6.789 -4.657 -2.392 1.00 0.00 O ATOM 592 CB LEU A 38 -8.804 -2.851 -3.645 1.00 0.00 C ATOM 593 CG LEU A 38 -9.616 -1.898 -4.519 1.00 0.00 C ATOM 594 CD1 LEU A 38 -11.062 -1.849 -4.050 1.00 0.00 C ATOM 595 CD2 LEU A 38 -9.007 -0.504 -4.487 1.00 0.00 C ATOM 0 H LEU A 38 -7.851 -5.096 -4.928 1.00 0.00 H new ATOM 0 HA LEU A 38 -6.974 -2.288 -4.619 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -9.365 -3.778 -3.525 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -8.699 -2.411 -2.653 1.00 0.00 H new ATOM 0 HG LEU A 38 -9.595 -2.267 -5.545 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -11.627 -1.165 -4.683 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -11.499 -2.846 -4.112 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -11.098 -1.501 -3.018 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -9.596 0.165 -5.114 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -9.004 -0.132 -3.463 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -7.984 -0.545 -4.861 1.00 0.00 H new ATOM 607 N GLN A 39 -5.450 -2.904 -2.825 1.00 0.00 N ATOM 608 CA GLN A 39 -4.511 -3.209 -1.764 1.00 0.00 C ATOM 609 C GLN A 39 -4.948 -2.547 -0.469 1.00 0.00 C ATOM 610 O GLN A 39 -4.873 -1.326 -0.319 1.00 0.00 O ATOM 611 CB GLN A 39 -3.099 -2.758 -2.142 1.00 0.00 C ATOM 612 CG GLN A 39 -2.456 -3.625 -3.211 1.00 0.00 C ATOM 613 CD GLN A 39 -2.314 -5.074 -2.777 1.00 0.00 C ATOM 614 OE1 GLN A 39 -2.356 -5.987 -3.597 1.00 0.00 O ATOM 615 NE2 GLN A 39 -2.139 -5.294 -1.479 1.00 0.00 N ATOM 0 H GLN A 39 -5.214 -2.074 -3.369 1.00 0.00 H new ATOM 0 HA GLN A 39 -4.497 -4.289 -1.619 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -3.137 -1.727 -2.494 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -2.472 -2.767 -1.251 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -3.055 -3.579 -4.121 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -1.472 -3.224 -3.456 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -2.110 -4.509 -0.828 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -2.034 -6.248 -1.133 1.00 0.00 H new ATOM 624 N LYS A 40 -5.427 -3.357 0.454 1.00 0.00 N ATOM 625 CA LYS A 40 -5.853 -2.872 1.750 1.00 0.00 C ATOM 626 C LYS A 40 -4.644 -2.707 2.658 1.00 0.00 C ATOM 627 O LYS A 40 -4.028 -3.690 3.072 1.00 0.00 O ATOM 628 CB LYS A 40 -6.838 -3.857 2.378 1.00 0.00 C ATOM 629 CG LYS A 40 -8.082 -4.101 1.543 1.00 0.00 C ATOM 630 CD LYS A 40 -8.838 -5.332 2.020 1.00 0.00 C ATOM 631 CE LYS A 40 -9.195 -5.246 3.498 1.00 0.00 C ATOM 632 NZ LYS A 40 -9.765 -6.525 4.001 1.00 0.00 N ATOM 0 H LYS A 40 -5.531 -4.364 0.327 1.00 0.00 H new ATOM 0 HA LYS A 40 -6.345 -1.907 1.625 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -6.331 -4.808 2.542 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -7.137 -3.482 3.357 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -8.734 -3.229 1.595 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -7.801 -4.227 0.497 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -9.749 -5.448 1.433 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -8.231 -6.220 1.845 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -8.305 -4.993 4.073 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -9.914 -4.441 3.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -9.996 -6.429 5.010 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -10.629 -6.753 3.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -9.069 -7.288 3.876 1.00 0.00 H new ATOM 646 N VAL A 41 -4.300 -1.469 2.958 1.00 0.00 N ATOM 647 CA VAL A 41 -3.126 -1.185 3.767 1.00 0.00 C ATOM 648 C VAL A 41 -3.505 -0.379 4.998 1.00 0.00 C ATOM 649 O VAL A 41 -4.551 0.269 5.022 1.00 0.00 O ATOM 650 CB VAL A 41 -2.059 -0.420 2.957 1.00 0.00 C ATOM 651 CG1 VAL A 41 -1.497 -1.297 1.848 1.00 0.00 C ATOM 652 CG2 VAL A 41 -2.635 0.866 2.384 1.00 0.00 C ATOM 0 H VAL A 41 -4.816 -0.643 2.655 1.00 0.00 H new ATOM 0 HA VAL A 41 -2.706 -2.141 4.079 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.244 -0.156 3.632 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.746 -0.739 1.288 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.039 -2.185 2.283 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.302 -1.595 1.177 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.865 1.389 1.817 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -3.472 0.629 1.727 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.982 1.503 3.197 1.00 0.00 H new ATOM 662 N ARG A 42 -2.667 -0.431 6.026 1.00 0.00 N ATOM 663 CA ARG A 42 -2.922 0.329 7.240 1.00 0.00 C ATOM 664 C ARG A 42 -2.231 1.684 7.174 1.00 0.00 C ATOM 665 O ARG A 42 -1.013 1.771 6.982 1.00 0.00 O ATOM 666 CB ARG A 42 -2.466 -0.436 8.484 1.00 0.00 C ATOM 667 CG ARG A 42 -3.175 -1.768 8.682 1.00 0.00 C ATOM 668 CD ARG A 42 -2.966 -2.316 10.086 1.00 0.00 C ATOM 669 NE ARG A 42 -3.631 -1.494 11.101 1.00 0.00 N ATOM 670 CZ ARG A 42 -3.590 -1.740 12.413 1.00 0.00 C ATOM 671 NH1 ARG A 42 -2.907 -2.778 12.876 1.00 0.00 N ATOM 672 NH2 ARG A 42 -4.234 -0.938 13.258 1.00 0.00 N ATOM 0 H ARG A 42 -1.812 -0.987 6.043 1.00 0.00 H new ATOM 0 HA ARG A 42 -3.998 0.483 7.315 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -1.393 -0.613 8.417 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -2.632 0.187 9.363 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -4.242 -1.643 8.496 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -2.806 -2.488 7.952 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -3.348 -3.335 10.138 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -1.899 -2.364 10.301 1.00 0.00 H new ATOM 0 HE ARG A 42 -4.160 -0.681 10.785 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -2.411 -3.391 12.229 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -2.878 -2.963 13.879 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -4.757 -0.138 12.903 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -4.204 -1.124 14.260 1.00 0.00 H new ATOM 686 N VAL A 43 -3.016 2.737 7.324 1.00 0.00 N ATOM 687 CA VAL A 43 -2.516 4.098 7.227 1.00 0.00 C ATOM 688 C VAL A 43 -2.662 4.818 8.561 1.00 0.00 C ATOM 689 O VAL A 43 -3.394 4.367 9.445 1.00 0.00 O ATOM 690 CB VAL A 43 -3.262 4.890 6.136 1.00 0.00 C ATOM 691 CG1 VAL A 43 -3.090 4.225 4.780 1.00 0.00 C ATOM 692 CG2 VAL A 43 -4.735 5.039 6.487 1.00 0.00 C ATOM 0 H VAL A 43 -4.016 2.673 7.516 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.461 4.041 6.959 1.00 0.00 H new ATOM 0 HB VAL A 43 -2.828 5.889 6.081 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -3.624 4.799 4.023 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -2.031 4.186 4.526 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -3.492 3.212 4.818 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -5.241 5.601 5.702 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -5.189 4.052 6.577 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -4.831 5.570 7.434 1.00 0.00 H new ATOM 702 N VAL A 44 -1.972 5.939 8.700 1.00 0.00 N ATOM 703 CA VAL A 44 -2.000 6.699 9.941 1.00 0.00 C ATOM 704 C VAL A 44 -3.109 7.744 9.907 1.00 0.00 C ATOM 705 O VAL A 44 -3.214 8.517 8.954 1.00 0.00 O ATOM 706 CB VAL A 44 -0.647 7.397 10.205 1.00 0.00 C ATOM 707 CG1 VAL A 44 -0.674 8.151 11.525 1.00 0.00 C ATOM 708 CG2 VAL A 44 0.495 6.391 10.180 1.00 0.00 C ATOM 0 H VAL A 44 -1.386 6.343 7.970 1.00 0.00 H new ATOM 0 HA VAL A 44 -2.192 5.993 10.749 1.00 0.00 H new ATOM 0 HB VAL A 44 -0.479 8.120 9.407 1.00 0.00 H new ATOM 0 HG11 VAL A 44 0.290 8.634 11.688 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -1.458 8.907 11.496 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -0.873 7.453 12.339 1.00 0.00 H new ATOM 0 HG21 VAL A 44 1.437 6.906 10.368 1.00 0.00 H new ATOM 0 HG22 VAL A 44 0.333 5.637 10.951 1.00 0.00 H new ATOM 0 HG23 VAL A 44 0.534 5.909 9.203 1.00 0.00 H new ATOM 718 N LEU A 45 -3.938 7.742 10.939 1.00 0.00 N ATOM 719 CA LEU A 45 -4.990 8.731 11.094 1.00 0.00 C ATOM 720 C LEU A 45 -4.501 9.870 11.984 1.00 0.00 C ATOM 721 O LEU A 45 -3.669 9.651 12.866 1.00 0.00 O ATOM 722 CB LEU A 45 -6.227 8.078 11.715 1.00 0.00 C ATOM 723 CG LEU A 45 -6.892 6.998 10.859 1.00 0.00 C ATOM 724 CD1 LEU A 45 -8.080 6.400 11.590 1.00 0.00 C ATOM 725 CD2 LEU A 45 -7.330 7.577 9.525 1.00 0.00 C ATOM 0 H LEU A 45 -3.900 7.055 11.692 1.00 0.00 H new ATOM 0 HA LEU A 45 -5.253 9.132 10.115 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -5.945 7.638 12.672 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -6.961 8.855 11.926 1.00 0.00 H new ATOM 0 HG LEU A 45 -6.165 6.207 10.673 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -8.542 5.634 10.968 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -7.744 5.954 12.526 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -8.808 7.183 11.802 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -7.801 6.797 8.927 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -8.042 8.384 9.695 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -6.461 7.966 8.994 1.00 0.00 H new ATOM 737 N PRO A 46 -5.017 11.095 11.781 1.00 0.00 N ATOM 738 CA PRO A 46 -4.608 12.270 12.563 1.00 0.00 C ATOM 739 C PRO A 46 -4.978 12.140 14.038 1.00 0.00 C ATOM 740 O PRO A 46 -4.538 12.924 14.880 1.00 0.00 O ATOM 741 CB PRO A 46 -5.378 13.425 11.916 1.00 0.00 C ATOM 742 CG PRO A 46 -6.528 12.781 11.220 1.00 0.00 C ATOM 743 CD PRO A 46 -6.041 11.431 10.774 1.00 0.00 C ATOM 0 HA PRO A 46 -3.527 12.408 12.551 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -5.720 14.140 12.665 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -4.750 13.974 11.215 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -7.384 12.686 11.888 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -6.853 13.379 10.369 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -6.847 10.697 10.758 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -5.621 11.466 9.769 1.00 0.00 H new ATOM 751 N ASP A 47 -5.793 11.136 14.333 1.00 0.00 N ATOM 752 CA ASP A 47 -6.211 10.838 15.695 1.00 0.00 C ATOM 753 C ASP A 47 -5.144 10.018 16.421 1.00 0.00 C ATOM 754 O ASP A 47 -5.166 9.885 17.644 1.00 0.00 O ATOM 755 CB ASP A 47 -7.544 10.078 15.665 1.00 0.00 C ATOM 756 CG ASP A 47 -7.975 9.574 17.026 1.00 0.00 C ATOM 757 OD1 ASP A 47 -8.263 10.401 17.910 1.00 0.00 O ATOM 758 OD2 ASP A 47 -8.027 8.335 17.217 1.00 0.00 O ATOM 0 H ASP A 47 -6.183 10.505 13.633 1.00 0.00 H new ATOM 0 HA ASP A 47 -6.343 11.773 16.239 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -8.319 10.732 15.265 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -7.457 9.233 14.983 1.00 0.00 H new ATOM 763 N GLY A 48 -4.195 9.484 15.660 1.00 0.00 N ATOM 764 CA GLY A 48 -3.174 8.631 16.242 1.00 0.00 C ATOM 765 C GLY A 48 -3.515 7.164 16.080 1.00 0.00 C ATOM 766 O GLY A 48 -2.800 6.286 16.570 1.00 0.00 O ATOM 0 H GLY A 48 -4.114 9.626 14.653 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -2.214 8.837 15.769 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -3.064 8.865 17.301 1.00 0.00 H new ATOM 770 N THR A 49 -4.614 6.911 15.388 1.00 0.00 N ATOM 771 CA THR A 49 -5.081 5.567 15.130 1.00 0.00 C ATOM 772 C THR A 49 -4.563 5.070 13.784 1.00 0.00 C ATOM 773 O THR A 49 -4.249 5.863 12.898 1.00 0.00 O ATOM 774 CB THR A 49 -6.621 5.532 15.143 1.00 0.00 C ATOM 775 OG1 THR A 49 -7.136 6.865 14.984 1.00 0.00 O ATOM 776 CG2 THR A 49 -7.143 4.929 16.440 1.00 0.00 C ATOM 0 H THR A 49 -5.207 7.639 14.989 1.00 0.00 H new ATOM 0 HA THR A 49 -4.701 4.912 15.914 1.00 0.00 H new ATOM 0 HB THR A 49 -6.958 4.907 14.316 1.00 0.00 H new ATOM 0 HG1 THR A 49 -7.398 7.221 15.859 1.00 0.00 H new ATOM 0 HG21 THR A 49 -8.233 4.916 16.423 1.00 0.00 H new ATOM 0 HG22 THR A 49 -6.770 3.910 16.544 1.00 0.00 H new ATOM 0 HG23 THR A 49 -6.800 5.528 17.284 1.00 0.00 H new ATOM 784 N ILE A 50 -4.452 3.762 13.644 1.00 0.00 N ATOM 785 CA ILE A 50 -3.999 3.167 12.397 1.00 0.00 C ATOM 786 C ILE A 50 -5.118 2.336 11.774 1.00 0.00 C ATOM 787 O ILE A 50 -5.488 1.280 12.291 1.00 0.00 O ATOM 788 CB ILE A 50 -2.745 2.292 12.615 1.00 0.00 C ATOM 789 CG1 ILE A 50 -1.639 3.110 13.294 1.00 0.00 C ATOM 790 CG2 ILE A 50 -2.254 1.734 11.290 1.00 0.00 C ATOM 791 CD1 ILE A 50 -0.380 2.320 13.576 1.00 0.00 C ATOM 0 H ILE A 50 -4.669 3.089 14.379 1.00 0.00 H new ATOM 0 HA ILE A 50 -3.731 3.975 11.717 1.00 0.00 H new ATOM 0 HB ILE A 50 -3.010 1.458 13.265 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -1.388 3.961 12.660 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -2.022 3.513 14.232 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -1.370 1.119 11.459 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -3.038 1.126 10.839 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -2.002 2.556 10.620 1.00 0.00 H new ATOM 0 HD11 ILE A 50 0.355 2.966 14.056 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -0.615 1.484 14.235 1.00 0.00 H new ATOM 0 HD13 ILE A 50 0.028 1.940 12.640 1.00 0.00 H new ATOM 803 N LYS A 51 -5.649 2.824 10.663 1.00 0.00 N ATOM 804 CA LYS A 51 -6.819 2.220 10.030 1.00 0.00 C ATOM 805 C LYS A 51 -6.463 1.629 8.668 1.00 0.00 C ATOM 806 O LYS A 51 -5.538 2.097 8.005 1.00 0.00 O ATOM 807 CB LYS A 51 -7.911 3.283 9.865 1.00 0.00 C ATOM 808 CG LYS A 51 -9.156 2.789 9.144 1.00 0.00 C ATOM 809 CD LYS A 51 -10.081 3.935 8.776 1.00 0.00 C ATOM 810 CE LYS A 51 -11.238 3.458 7.913 1.00 0.00 C ATOM 811 NZ LYS A 51 -12.097 4.591 7.477 1.00 0.00 N ATOM 0 H LYS A 51 -5.287 3.643 10.175 1.00 0.00 H new ATOM 0 HA LYS A 51 -7.180 1.412 10.666 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -8.197 3.650 10.851 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -7.499 4.130 9.316 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -8.865 2.251 8.242 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -9.688 2.081 9.779 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -10.469 4.398 9.684 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -9.519 4.701 8.243 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -10.850 2.937 7.038 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -11.838 2.740 8.472 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -12.876 4.230 6.890 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -12.487 5.073 8.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -11.529 5.264 6.923 1.00 0.00 H new ATOM 825 N ARG A 52 -7.188 0.593 8.260 1.00 0.00 N ATOM 826 CA ARG A 52 -7.033 0.026 6.924 1.00 0.00 C ATOM 827 C ARG A 52 -7.870 0.813 5.923 1.00 0.00 C ATOM 828 O ARG A 52 -9.010 1.177 6.212 1.00 0.00 O ATOM 829 CB ARG A 52 -7.471 -1.439 6.891 1.00 0.00 C ATOM 830 CG ARG A 52 -6.594 -2.376 7.703 1.00 0.00 C ATOM 831 CD ARG A 52 -7.131 -3.796 7.649 1.00 0.00 C ATOM 832 NE ARG A 52 -6.317 -4.737 8.421 1.00 0.00 N ATOM 833 CZ ARG A 52 -6.816 -5.568 9.339 1.00 0.00 C ATOM 834 NH1 ARG A 52 -8.115 -5.548 9.616 1.00 0.00 N ATOM 835 NH2 ARG A 52 -6.018 -6.416 9.977 1.00 0.00 N ATOM 0 H ARG A 52 -7.890 0.128 8.836 1.00 0.00 H new ATOM 0 HA ARG A 52 -5.977 0.085 6.659 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -8.494 -1.508 7.260 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -7.483 -1.779 5.855 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -5.574 -2.353 7.318 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -6.552 -2.037 8.738 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -8.153 -3.809 8.029 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -7.173 -4.125 6.611 1.00 0.00 H new ATOM 0 HE ARG A 52 -5.312 -4.759 8.248 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -8.731 -4.898 9.127 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -8.497 -6.183 10.317 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -5.020 -6.434 9.766 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -6.403 -7.049 10.678 1.00 0.00 H new ATOM 849 N MET A 53 -7.307 1.077 4.757 1.00 0.00 N ATOM 850 CA MET A 53 -8.038 1.747 3.688 1.00 0.00 C ATOM 851 C MET A 53 -7.826 1.012 2.375 1.00 0.00 C ATOM 852 O MET A 53 -6.818 0.318 2.203 1.00 0.00 O ATOM 853 CB MET A 53 -7.589 3.206 3.545 1.00 0.00 C ATOM 854 CG MET A 53 -7.931 4.081 4.743 1.00 0.00 C ATOM 855 SD MET A 53 -7.466 5.809 4.500 1.00 0.00 S ATOM 856 CE MET A 53 -8.482 6.238 3.090 1.00 0.00 C ATOM 0 H MET A 53 -6.343 0.838 4.523 1.00 0.00 H new ATOM 0 HA MET A 53 -9.098 1.737 3.942 1.00 0.00 H new ATOM 0 HB2 MET A 53 -6.511 3.229 3.387 1.00 0.00 H new ATOM 0 HB3 MET A 53 -8.051 3.632 2.654 1.00 0.00 H new ATOM 0 HG2 MET A 53 -9.002 4.021 4.937 1.00 0.00 H new ATOM 0 HG3 MET A 53 -7.424 3.694 5.627 1.00 0.00 H new ATOM 0 HE1 MET A 53 -8.881 7.244 3.222 1.00 0.00 H new ATOM 0 HE2 MET A 53 -7.879 6.203 2.183 1.00 0.00 H new ATOM 0 HE3 MET A 53 -9.305 5.529 3.006 1.00 0.00 H new ATOM 866 N ARG A 54 -8.773 1.145 1.456 1.00 0.00 N ATOM 867 CA ARG A 54 -8.647 0.512 0.151 1.00 0.00 C ATOM 868 C ARG A 54 -7.857 1.410 -0.789 1.00 0.00 C ATOM 869 O ARG A 54 -8.374 2.417 -1.284 1.00 0.00 O ATOM 870 CB ARG A 54 -10.020 0.203 -0.452 1.00 0.00 C ATOM 871 CG ARG A 54 -10.883 -0.685 0.425 1.00 0.00 C ATOM 872 CD ARG A 54 -12.114 -1.184 -0.320 1.00 0.00 C ATOM 873 NE ARG A 54 -12.970 -0.093 -0.797 1.00 0.00 N ATOM 874 CZ ARG A 54 -14.299 -0.191 -0.919 1.00 0.00 C ATOM 875 NH1 ARG A 54 -14.911 -1.326 -0.606 1.00 0.00 N ATOM 876 NH2 ARG A 54 -15.012 0.832 -1.377 1.00 0.00 N ATOM 0 H ARG A 54 -9.630 1.681 1.589 1.00 0.00 H new ATOM 0 HA ARG A 54 -8.116 -0.431 0.283 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -10.546 1.140 -0.635 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -9.882 -0.280 -1.419 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -10.296 -1.536 0.770 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -11.193 -0.131 1.311 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -11.798 -1.790 -1.169 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -12.693 -1.833 0.337 1.00 0.00 H new ATOM 0 HE ARG A 54 -12.527 0.790 -1.050 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -14.368 -2.123 -0.273 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -15.924 -1.402 -0.699 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -14.547 1.701 -1.639 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -16.025 0.748 -1.467 1.00 0.00 H new ATOM 890 N VAL A 55 -6.601 1.057 -1.019 1.00 0.00 N ATOM 891 CA VAL A 55 -5.736 1.849 -1.882 1.00 0.00 C ATOM 892 C VAL A 55 -5.381 1.055 -3.132 1.00 0.00 C ATOM 893 O VAL A 55 -5.262 -0.169 -3.087 1.00 0.00 O ATOM 894 CB VAL A 55 -4.441 2.286 -1.153 1.00 0.00 C ATOM 895 CG1 VAL A 55 -3.653 3.279 -1.991 1.00 0.00 C ATOM 896 CG2 VAL A 55 -4.767 2.879 0.209 1.00 0.00 C ATOM 0 H VAL A 55 -6.158 0.229 -0.621 1.00 0.00 H new ATOM 0 HA VAL A 55 -6.282 2.750 -2.161 1.00 0.00 H new ATOM 0 HB VAL A 55 -3.822 1.401 -1.006 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -2.749 3.570 -1.456 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -3.381 2.818 -2.941 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -4.264 4.162 -2.178 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -3.844 3.180 0.705 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -5.411 3.749 0.082 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -5.280 2.134 0.817 1.00 0.00 H new ATOM 906 N CYS A 56 -5.234 1.742 -4.253 1.00 0.00 N ATOM 907 CA CYS A 56 -4.920 1.074 -5.502 1.00 0.00 C ATOM 908 C CYS A 56 -3.422 1.106 -5.771 1.00 0.00 C ATOM 909 O CYS A 56 -2.706 1.965 -5.251 1.00 0.00 O ATOM 910 CB CYS A 56 -5.684 1.726 -6.654 1.00 0.00 C ATOM 911 SG CYS A 56 -5.301 3.474 -6.911 1.00 0.00 S ATOM 0 H CYS A 56 -5.327 2.755 -4.322 1.00 0.00 H new ATOM 0 HA CYS A 56 -5.227 0.031 -5.422 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -5.467 1.180 -7.572 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -6.753 1.625 -6.468 1.00 0.00 H new ATOM 0 HG CYS A 56 -5.999 3.929 -7.909 1.00 0.00 H new ATOM 917 N THR A 57 -2.959 0.171 -6.592 1.00 0.00 N ATOM 918 CA THR A 57 -1.554 0.073 -6.955 1.00 0.00 C ATOM 919 C THR A 57 -1.066 1.330 -7.671 1.00 0.00 C ATOM 920 O THR A 57 0.122 1.650 -7.638 1.00 0.00 O ATOM 921 CB THR A 57 -1.342 -1.160 -7.843 1.00 0.00 C ATOM 922 OG1 THR A 57 -2.492 -1.338 -8.684 1.00 0.00 O ATOM 923 CG2 THR A 57 -1.115 -2.409 -7.002 1.00 0.00 C ATOM 0 H THR A 57 -3.549 -0.540 -7.024 1.00 0.00 H new ATOM 0 HA THR A 57 -0.971 -0.027 -6.039 1.00 0.00 H new ATOM 0 HB THR A 57 -0.454 -1.002 -8.456 1.00 0.00 H new ATOM 0 HG1 THR A 57 -2.630 -2.294 -8.852 1.00 0.00 H new ATOM 0 HG21 THR A 57 -0.968 -3.267 -7.658 1.00 0.00 H new ATOM 0 HG22 THR A 57 -0.231 -2.272 -6.379 1.00 0.00 H new ATOM 0 HG23 THR A 57 -1.983 -2.583 -6.367 1.00 0.00 H new ATOM 931 N SER A 58 -1.992 2.044 -8.302 1.00 0.00 N ATOM 932 CA SER A 58 -1.681 3.315 -8.942 1.00 0.00 C ATOM 933 C SER A 58 -1.114 4.294 -7.914 1.00 0.00 C ATOM 934 O SER A 58 -0.034 4.848 -8.103 1.00 0.00 O ATOM 935 CB SER A 58 -2.938 3.895 -9.600 1.00 0.00 C ATOM 936 OG SER A 58 -2.700 5.183 -10.136 1.00 0.00 O ATOM 0 H SER A 58 -2.969 1.761 -8.383 1.00 0.00 H new ATOM 0 HA SER A 58 -0.931 3.149 -9.715 1.00 0.00 H new ATOM 0 HB2 SER A 58 -3.275 3.227 -10.393 1.00 0.00 H new ATOM 0 HB3 SER A 58 -3.742 3.949 -8.866 1.00 0.00 H new ATOM 0 HG SER A 58 -3.521 5.522 -10.549 1.00 0.00 H new ATOM 942 N CYS A 59 -1.833 4.475 -6.811 1.00 0.00 N ATOM 943 CA CYS A 59 -1.391 5.348 -5.731 1.00 0.00 C ATOM 944 C CYS A 59 -0.113 4.820 -5.090 1.00 0.00 C ATOM 945 O CYS A 59 0.750 5.591 -4.664 1.00 0.00 O ATOM 946 CB CYS A 59 -2.497 5.469 -4.685 1.00 0.00 C ATOM 947 SG CYS A 59 -3.945 6.387 -5.256 1.00 0.00 S ATOM 0 H CYS A 59 -2.732 4.024 -6.642 1.00 0.00 H new ATOM 0 HA CYS A 59 -1.176 6.333 -6.145 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -2.809 4.469 -4.382 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -2.094 5.959 -3.799 1.00 0.00 H new ATOM 0 HG CYS A 59 -4.716 5.597 -5.943 1.00 0.00 H new ATOM 953 N LEU A 60 0.001 3.499 -5.034 1.00 0.00 N ATOM 954 CA LEU A 60 1.164 2.846 -4.455 1.00 0.00 C ATOM 955 C LEU A 60 2.429 3.162 -5.251 1.00 0.00 C ATOM 956 O LEU A 60 3.439 3.588 -4.688 1.00 0.00 O ATOM 957 CB LEU A 60 0.943 1.329 -4.397 1.00 0.00 C ATOM 958 CG LEU A 60 -0.188 0.863 -3.481 1.00 0.00 C ATOM 959 CD1 LEU A 60 -0.286 -0.652 -3.493 1.00 0.00 C ATOM 960 CD2 LEU A 60 0.028 1.372 -2.065 1.00 0.00 C ATOM 0 H LEU A 60 -0.707 2.855 -5.387 1.00 0.00 H new ATOM 0 HA LEU A 60 1.297 3.228 -3.443 1.00 0.00 H new ATOM 0 HB2 LEU A 60 0.741 0.970 -5.406 1.00 0.00 H new ATOM 0 HB3 LEU A 60 1.869 0.857 -4.070 1.00 0.00 H new ATOM 0 HG LEU A 60 -1.126 1.274 -3.853 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -1.096 -0.969 -2.836 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -0.486 -0.996 -4.508 1.00 0.00 H new ATOM 0 HD13 LEU A 60 0.654 -1.080 -3.144 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -0.787 1.030 -1.427 1.00 0.00 H new ATOM 0 HD22 LEU A 60 0.974 0.990 -1.681 1.00 0.00 H new ATOM 0 HD23 LEU A 60 0.052 2.462 -2.070 1.00 0.00 H new ATOM 972 N LYS A 61 2.362 2.974 -6.563 1.00 0.00 N ATOM 973 CA LYS A 61 3.528 3.167 -7.424 1.00 0.00 C ATOM 974 C LYS A 61 3.755 4.636 -7.762 1.00 0.00 C ATOM 975 O LYS A 61 4.851 5.022 -8.168 1.00 0.00 O ATOM 976 CB LYS A 61 3.403 2.334 -8.697 1.00 0.00 C ATOM 977 CG LYS A 61 3.442 0.841 -8.421 1.00 0.00 C ATOM 978 CD LYS A 61 3.563 0.025 -9.696 1.00 0.00 C ATOM 979 CE LYS A 61 3.785 -1.447 -9.380 1.00 0.00 C ATOM 980 NZ LYS A 61 4.008 -2.254 -10.605 1.00 0.00 N ATOM 0 H LYS A 61 1.516 2.689 -7.056 1.00 0.00 H new ATOM 0 HA LYS A 61 4.400 2.826 -6.867 1.00 0.00 H new ATOM 0 HB2 LYS A 61 2.469 2.583 -9.200 1.00 0.00 H new ATOM 0 HB3 LYS A 61 4.212 2.595 -9.379 1.00 0.00 H new ATOM 0 HG2 LYS A 61 4.284 0.616 -7.766 1.00 0.00 H new ATOM 0 HG3 LYS A 61 2.537 0.548 -7.889 1.00 0.00 H new ATOM 0 HD2 LYS A 61 2.659 0.140 -10.293 1.00 0.00 H new ATOM 0 HD3 LYS A 61 4.392 0.401 -10.296 1.00 0.00 H new ATOM 0 HE2 LYS A 61 4.645 -1.549 -8.718 1.00 0.00 H new ATOM 0 HE3 LYS A 61 2.920 -1.836 -8.843 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 4.155 -3.250 -10.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 3.178 -2.178 -11.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 4.848 -1.900 -11.105 1.00 0.00 H new ATOM 994 N SER A 62 2.725 5.452 -7.600 1.00 0.00 N ATOM 995 CA SER A 62 2.876 6.891 -7.759 1.00 0.00 C ATOM 996 C SER A 62 3.438 7.500 -6.481 1.00 0.00 C ATOM 997 O SER A 62 3.862 8.657 -6.459 1.00 0.00 O ATOM 998 CB SER A 62 1.542 7.543 -8.112 1.00 0.00 C ATOM 999 OG SER A 62 0.993 6.969 -9.287 1.00 0.00 O ATOM 0 H SER A 62 1.782 5.146 -7.360 1.00 0.00 H new ATOM 0 HA SER A 62 3.571 7.076 -8.578 1.00 0.00 H new ATOM 0 HB2 SER A 62 0.844 7.423 -7.284 1.00 0.00 H new ATOM 0 HB3 SER A 62 1.683 8.614 -8.258 1.00 0.00 H new ATOM 0 HG SER A 62 0.437 6.199 -9.046 1.00 0.00 H new ATOM 1005 N GLY A 63 3.443 6.703 -5.421 1.00 0.00 N ATOM 1006 CA GLY A 63 3.961 7.149 -4.150 1.00 0.00 C ATOM 1007 C GLY A 63 3.148 8.275 -3.562 1.00 0.00 C ATOM 1008 O GLY A 63 3.677 9.343 -3.255 1.00 0.00 O ATOM 0 H GLY A 63 3.092 5.745 -5.424 1.00 0.00 H new ATOM 0 HA2 GLY A 63 3.975 6.312 -3.452 1.00 0.00 H new ATOM 0 HA3 GLY A 63 4.993 7.477 -4.276 1.00 0.00 H new ATOM 1012 N LYS A 64 1.857 8.042 -3.421 1.00 0.00 N ATOM 1013 CA LYS A 64 0.973 9.022 -2.818 1.00 0.00 C ATOM 1014 C LYS A 64 0.039 8.328 -1.843 1.00 0.00 C ATOM 1015 O LYS A 64 -1.127 8.075 -2.142 1.00 0.00 O ATOM 1016 CB LYS A 64 0.177 9.776 -3.881 1.00 0.00 C ATOM 1017 CG LYS A 64 -0.544 10.999 -3.335 1.00 0.00 C ATOM 1018 CD LYS A 64 -1.305 11.718 -4.428 1.00 0.00 C ATOM 1019 CE LYS A 64 -1.813 13.076 -3.965 1.00 0.00 C ATOM 1020 NZ LYS A 64 -0.697 13.958 -3.520 1.00 0.00 N ATOM 0 H LYS A 64 1.396 7.181 -3.716 1.00 0.00 H new ATOM 0 HA LYS A 64 1.577 9.753 -2.281 1.00 0.00 H new ATOM 0 HB2 LYS A 64 0.852 10.086 -4.679 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -0.553 9.100 -4.326 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -1.233 10.696 -2.547 1.00 0.00 H new ATOM 0 HG3 LYS A 64 0.178 11.679 -2.883 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -0.658 11.849 -5.296 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -2.147 11.105 -4.748 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -2.356 13.558 -4.778 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -2.519 12.941 -3.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -0.999 14.952 -3.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -0.438 13.722 -2.541 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 0.126 13.816 -4.140 1.00 0.00 H new ATOM 1034 N VAL A 65 0.585 7.985 -0.691 1.00 0.00 N ATOM 1035 CA VAL A 65 -0.160 7.286 0.338 1.00 0.00 C ATOM 1036 C VAL A 65 0.020 7.971 1.685 1.00 0.00 C ATOM 1037 O VAL A 65 0.818 8.903 1.819 1.00 0.00 O ATOM 1038 CB VAL A 65 0.275 5.807 0.450 1.00 0.00 C ATOM 1039 CG1 VAL A 65 -0.143 5.024 -0.787 1.00 0.00 C ATOM 1040 CG2 VAL A 65 1.780 5.703 0.661 1.00 0.00 C ATOM 0 H VAL A 65 1.555 8.183 -0.443 1.00 0.00 H new ATOM 0 HA VAL A 65 -1.212 7.314 0.053 1.00 0.00 H new ATOM 0 HB VAL A 65 -0.226 5.373 1.315 1.00 0.00 H new ATOM 0 HG11 VAL A 65 0.174 3.986 -0.685 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -1.227 5.064 -0.894 1.00 0.00 H new ATOM 0 HG13 VAL A 65 0.324 5.461 -1.669 1.00 0.00 H new ATOM 0 HG21 VAL A 65 2.065 4.654 0.737 1.00 0.00 H new ATOM 0 HG22 VAL A 65 2.298 6.159 -0.182 1.00 0.00 H new ATOM 0 HG23 VAL A 65 2.055 6.221 1.579 1.00 0.00 H new ATOM 1050 N LYS A 66 -0.728 7.512 2.675 1.00 0.00 N ATOM 1051 CA LYS A 66 -0.673 8.082 4.009 1.00 0.00 C ATOM 1052 C LYS A 66 -0.308 7.005 5.030 1.00 0.00 C ATOM 1053 O LYS A 66 -0.906 6.903 6.104 1.00 0.00 O ATOM 1054 CB LYS A 66 -2.015 8.746 4.332 1.00 0.00 C ATOM 1055 CG LYS A 66 -3.220 7.822 4.222 1.00 0.00 C ATOM 1056 CD LYS A 66 -4.530 8.603 4.173 1.00 0.00 C ATOM 1057 CE LYS A 66 -4.627 9.637 5.290 1.00 0.00 C ATOM 1058 NZ LYS A 66 -4.574 9.015 6.638 1.00 0.00 N ATOM 0 H LYS A 66 -1.386 6.739 2.577 1.00 0.00 H new ATOM 0 HA LYS A 66 0.104 8.846 4.055 1.00 0.00 H new ATOM 0 HB2 LYS A 66 -1.973 9.148 5.344 1.00 0.00 H new ATOM 0 HB3 LYS A 66 -2.159 9.591 3.659 1.00 0.00 H new ATOM 0 HG2 LYS A 66 -3.128 7.210 3.325 1.00 0.00 H new ATOM 0 HG3 LYS A 66 -3.235 7.141 5.073 1.00 0.00 H new ATOM 0 HD2 LYS A 66 -4.617 9.103 3.209 1.00 0.00 H new ATOM 0 HD3 LYS A 66 -5.367 7.909 4.249 1.00 0.00 H new ATOM 0 HE2 LYS A 66 -3.812 10.354 5.191 1.00 0.00 H new ATOM 0 HE3 LYS A 66 -5.557 10.195 5.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 -5.321 9.421 7.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 -4.718 7.989 6.553 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 -3.646 9.199 7.069 1.00 0.00 H new ATOM 1072 N LYS A 67 0.701 6.217 4.682 1.00 0.00 N ATOM 1073 CA LYS A 67 1.172 5.127 5.524 1.00 0.00 C ATOM 1074 C LYS A 67 2.092 5.666 6.617 1.00 0.00 C ATOM 1075 O LYS A 67 2.311 6.874 6.720 1.00 0.00 O ATOM 1076 CB LYS A 67 1.932 4.102 4.675 1.00 0.00 C ATOM 1077 CG LYS A 67 1.093 3.448 3.587 1.00 0.00 C ATOM 1078 CD LYS A 67 0.147 2.386 4.137 1.00 0.00 C ATOM 1079 CE LYS A 67 0.825 1.023 4.277 1.00 0.00 C ATOM 1080 NZ LYS A 67 1.807 0.979 5.393 1.00 0.00 N ATOM 0 H LYS A 67 1.216 6.316 3.807 1.00 0.00 H new ATOM 0 HA LYS A 67 0.311 4.646 5.987 1.00 0.00 H new ATOM 0 HB2 LYS A 67 2.788 4.593 4.212 1.00 0.00 H new ATOM 0 HB3 LYS A 67 2.326 3.325 5.330 1.00 0.00 H new ATOM 0 HG2 LYS A 67 0.514 4.213 3.070 1.00 0.00 H new ATOM 0 HG3 LYS A 67 1.753 2.994 2.848 1.00 0.00 H new ATOM 0 HD2 LYS A 67 -0.228 2.705 5.110 1.00 0.00 H new ATOM 0 HD3 LYS A 67 -0.716 2.294 3.477 1.00 0.00 H new ATOM 0 HE2 LYS A 67 0.064 0.259 4.438 1.00 0.00 H new ATOM 0 HE3 LYS A 67 1.331 0.777 3.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 1.905 0.000 5.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 2.729 1.323 5.058 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 1.475 1.583 6.172 1.00 0.00 H new ATOM 1094 N TYR A 68 2.626 4.767 7.430 1.00 0.00 N ATOM 1095 CA TYR A 68 3.567 5.149 8.478 1.00 0.00 C ATOM 1096 C TYR A 68 5.001 5.130 7.961 1.00 0.00 C ATOM 1097 O TYR A 68 5.911 5.679 8.587 1.00 0.00 O ATOM 1098 CB TYR A 68 3.416 4.226 9.694 1.00 0.00 C ATOM 1099 CG TYR A 68 3.053 2.795 9.340 1.00 0.00 C ATOM 1100 CD1 TYR A 68 4.026 1.879 8.958 1.00 0.00 C ATOM 1101 CD2 TYR A 68 1.731 2.368 9.376 1.00 0.00 C ATOM 1102 CE1 TYR A 68 3.691 0.580 8.623 1.00 0.00 C ATOM 1103 CE2 TYR A 68 1.390 1.073 9.040 1.00 0.00 C ATOM 1104 CZ TYR A 68 2.370 0.183 8.665 1.00 0.00 C ATOM 1105 OH TYR A 68 2.026 -1.102 8.313 1.00 0.00 O ATOM 0 H TYR A 68 2.425 3.768 7.386 1.00 0.00 H new ATOM 0 HA TYR A 68 3.337 6.169 8.786 1.00 0.00 H new ATOM 0 HB2 TYR A 68 4.350 4.225 10.255 1.00 0.00 H new ATOM 0 HB3 TYR A 68 2.649 4.632 10.353 1.00 0.00 H new ATOM 0 HD1 TYR A 68 5.061 2.187 8.922 1.00 0.00 H new ATOM 0 HD2 TYR A 68 0.957 3.061 9.672 1.00 0.00 H new ATOM 0 HE1 TYR A 68 4.459 -0.120 8.330 1.00 0.00 H new ATOM 0 HE2 TYR A 68 0.357 0.759 9.071 1.00 0.00 H new ATOM 0 HH TYR A 68 1.057 -1.216 8.399 1.00 0.00 H new