USER MOD reduce.3.24.130724 H: found=0, std=0, add=387, rem=0, adj=15 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 39 GLN : amide:sc= -2.24! K(o=-2.2!,f=-1) USER MOD Set 1.2: A 57 THR OG1 : rot 180:sc= 0.0466 USER MOD Set 2.1: A 15 LYS NZ :NH3+ -161:sc= 1.29 (180deg=0) USER MOD Set 2.2: A 58 SER OG : rot -90:sc= 1.05 USER MOD Set 3.1: A 10 CYS SG : rot 164:sc= 0.85 USER MOD Set 3.2: A 56 CYS SG : rot -18:sc= 0.885 USER MOD Set 3.3: A 59 CYS SG : rot 72:sc= 0.883 USER MOD Single : A 8 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0175) USER MOD Single : A 13 CYS SG : rot -22:sc= 0.00245 USER MOD Single : A 37 ASN : amide:sc= -0.429 K(o=-0.43,f=-1.6!) USER MOD Single : A 40 LYS NZ :NH3+ -161:sc= -0.365 (180deg=-0.601) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 MET CE :methyl 142:sc= -1.52 (180deg=-2.74!) USER MOD Single : A 61 LYS NZ :NH3+ -173:sc=-0.00322 (180deg=-0.0778) USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 64 LYS NZ :NH3+ -167:sc= -0.0165 (180deg=-0.215) USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 TYR OH : rot 180:sc= -0.0715 USER MOD ----------------------------------------------------------------- ATOM 108 N LYS A 8 -16.362 -0.732 -4.103 1.00 0.00 N ATOM 109 CA LYS A 8 -14.941 -1.062 -4.160 1.00 0.00 C ATOM 110 C LYS A 8 -14.142 0.047 -4.854 1.00 0.00 C ATOM 111 O LYS A 8 -13.586 -0.140 -5.935 1.00 0.00 O ATOM 112 CB LYS A 8 -14.711 -2.418 -4.844 1.00 0.00 C ATOM 113 CG LYS A 8 -15.291 -2.520 -6.245 1.00 0.00 C ATOM 114 CD LYS A 8 -14.807 -3.778 -6.947 1.00 0.00 C ATOM 115 CE LYS A 8 -15.302 -3.842 -8.380 1.00 0.00 C ATOM 116 NZ LYS A 8 -16.771 -4.049 -8.456 1.00 0.00 N ATOM 0 HA LYS A 8 -14.580 -1.142 -3.135 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -13.639 -2.610 -4.893 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -15.147 -3.202 -4.225 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -16.380 -2.525 -6.192 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -15.005 -1.643 -6.825 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -13.717 -3.805 -6.936 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -15.153 -4.656 -6.402 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -15.040 -2.918 -8.895 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -14.795 -4.653 -8.902 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -17.056 -4.154 -9.451 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -17.028 -4.908 -7.929 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -17.259 -3.230 -8.041 1.00 0.00 H new ATOM 130 N ARG A 9 -14.115 1.215 -4.232 1.00 0.00 N ATOM 131 CA ARG A 9 -13.342 2.335 -4.737 1.00 0.00 C ATOM 132 C ARG A 9 -11.979 2.391 -4.077 1.00 0.00 C ATOM 133 O ARG A 9 -11.739 1.746 -3.057 1.00 0.00 O ATOM 134 CB ARG A 9 -14.062 3.643 -4.437 1.00 0.00 C ATOM 135 CG ARG A 9 -15.473 3.705 -4.966 1.00 0.00 C ATOM 136 CD ARG A 9 -15.506 3.932 -6.467 1.00 0.00 C ATOM 137 NE ARG A 9 -16.314 5.099 -6.822 1.00 0.00 N ATOM 138 CZ ARG A 9 -17.051 5.185 -7.929 1.00 0.00 C ATOM 139 NH1 ARG A 9 -17.127 4.155 -8.762 1.00 0.00 N ATOM 140 NH2 ARG A 9 -17.721 6.302 -8.199 1.00 0.00 N ATOM 0 H ARG A 9 -14.624 1.411 -3.370 1.00 0.00 H new ATOM 0 HA ARG A 9 -13.226 2.199 -5.812 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -14.083 3.794 -3.358 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -13.489 4.467 -4.863 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -15.991 2.776 -4.728 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -16.013 4.508 -4.465 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -14.490 4.068 -6.837 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -15.909 3.047 -6.960 1.00 0.00 H new ATOM 0 HE ARG A 9 -16.313 5.895 -6.184 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -16.620 3.294 -8.556 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -17.692 4.224 -9.608 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -17.671 7.094 -7.558 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -18.285 6.366 -9.047 1.00 0.00 H new ATOM 154 N CYS A 10 -11.090 3.174 -4.660 1.00 0.00 N ATOM 155 CA CYS A 10 -9.859 3.536 -3.983 1.00 0.00 C ATOM 156 C CYS A 10 -10.159 4.691 -3.047 1.00 0.00 C ATOM 157 O CYS A 10 -10.484 5.791 -3.498 1.00 0.00 O ATOM 158 CB CYS A 10 -8.768 3.945 -4.972 1.00 0.00 C ATOM 159 SG CYS A 10 -7.211 4.419 -4.186 1.00 0.00 S ATOM 0 H CYS A 10 -11.196 3.569 -5.594 1.00 0.00 H new ATOM 0 HA CYS A 10 -9.490 2.671 -3.432 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -8.582 3.117 -5.656 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -9.130 4.779 -5.573 1.00 0.00 H new ATOM 0 HG CYS A 10 -6.259 4.414 -5.071 1.00 0.00 H new ATOM 165 N GLU A 11 -10.032 4.444 -1.754 1.00 0.00 N ATOM 166 CA GLU A 11 -10.397 5.427 -0.735 1.00 0.00 C ATOM 167 C GLU A 11 -9.306 6.486 -0.581 1.00 0.00 C ATOM 168 O GLU A 11 -9.145 7.094 0.477 1.00 0.00 O ATOM 169 CB GLU A 11 -10.642 4.711 0.594 1.00 0.00 C ATOM 170 CG GLU A 11 -11.674 3.602 0.480 1.00 0.00 C ATOM 171 CD GLU A 11 -11.930 2.892 1.787 1.00 0.00 C ATOM 172 OE1 GLU A 11 -11.210 1.921 2.092 1.00 0.00 O ATOM 173 OE2 GLU A 11 -12.880 3.278 2.503 1.00 0.00 O ATOM 0 H GLU A 11 -9.676 3.565 -1.378 1.00 0.00 H new ATOM 0 HA GLU A 11 -11.310 5.936 -1.045 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -9.703 4.292 0.955 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -10.974 5.436 1.337 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -12.610 4.022 0.113 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -11.338 2.876 -0.261 1.00 0.00 H new ATOM 180 N VAL A 12 -8.587 6.721 -1.665 1.00 0.00 N ATOM 181 CA VAL A 12 -7.489 7.669 -1.687 1.00 0.00 C ATOM 182 C VAL A 12 -7.653 8.652 -2.843 1.00 0.00 C ATOM 183 O VAL A 12 -7.799 9.854 -2.634 1.00 0.00 O ATOM 184 CB VAL A 12 -6.130 6.946 -1.827 1.00 0.00 C ATOM 185 CG1 VAL A 12 -4.984 7.949 -1.852 1.00 0.00 C ATOM 186 CG2 VAL A 12 -5.937 5.941 -0.703 1.00 0.00 C ATOM 0 H VAL A 12 -8.750 6.257 -2.558 1.00 0.00 H new ATOM 0 HA VAL A 12 -7.506 8.211 -0.741 1.00 0.00 H new ATOM 0 HB VAL A 12 -6.130 6.405 -2.773 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -4.037 7.418 -1.951 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.111 8.625 -2.697 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -4.983 8.523 -0.925 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -4.974 5.444 -0.821 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -5.963 6.458 0.256 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -6.735 5.199 -0.737 1.00 0.00 H new ATOM 196 N CYS A 13 -7.629 8.129 -4.061 1.00 0.00 N ATOM 197 CA CYS A 13 -7.731 8.967 -5.251 1.00 0.00 C ATOM 198 C CYS A 13 -9.053 8.732 -5.980 1.00 0.00 C ATOM 199 O CYS A 13 -9.589 9.637 -6.619 1.00 0.00 O ATOM 200 CB CYS A 13 -6.550 8.694 -6.191 1.00 0.00 C ATOM 201 SG CYS A 13 -6.488 9.765 -7.645 1.00 0.00 S ATOM 0 H CYS A 13 -7.540 7.131 -4.253 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.702 10.010 -4.935 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -5.622 8.809 -5.631 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -6.597 7.656 -6.521 1.00 0.00 H new ATOM 0 HG CYS A 13 -7.674 10.239 -7.885 1.00 0.00 H new ATOM 207 N GLY A 14 -9.583 7.520 -5.865 1.00 0.00 N ATOM 208 CA GLY A 14 -10.802 7.175 -6.572 1.00 0.00 C ATOM 209 C GLY A 14 -10.527 6.483 -7.892 1.00 0.00 C ATOM 210 O GLY A 14 -11.243 6.687 -8.871 1.00 0.00 O ATOM 0 H GLY A 14 -9.191 6.770 -5.295 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -11.412 6.525 -5.944 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -11.383 8.080 -6.753 1.00 0.00 H new ATOM 214 N LYS A 15 -9.473 5.676 -7.922 1.00 0.00 N ATOM 215 CA LYS A 15 -9.125 4.918 -9.119 1.00 0.00 C ATOM 216 C LYS A 15 -9.566 3.462 -8.962 1.00 0.00 C ATOM 217 O LYS A 15 -10.032 3.068 -7.890 1.00 0.00 O ATOM 218 CB LYS A 15 -7.621 5.017 -9.392 1.00 0.00 C ATOM 219 CG LYS A 15 -7.133 6.456 -9.490 1.00 0.00 C ATOM 220 CD LYS A 15 -5.657 6.550 -9.852 1.00 0.00 C ATOM 221 CE LYS A 15 -5.393 6.084 -11.277 1.00 0.00 C ATOM 222 NZ LYS A 15 -4.015 6.418 -11.730 1.00 0.00 N ATOM 0 H LYS A 15 -8.845 5.529 -7.132 1.00 0.00 H new ATOM 0 HA LYS A 15 -9.649 5.341 -9.976 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -7.078 4.507 -8.596 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.390 4.496 -10.321 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -7.722 6.985 -10.239 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -7.303 6.959 -8.538 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -5.320 7.580 -9.738 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -5.073 5.945 -9.158 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -5.543 5.006 -11.339 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.117 6.546 -11.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.974 6.385 -12.769 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.764 7.373 -11.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -3.343 5.729 -11.335 1.00 0.00 H new ATOM 236 N ALA A 16 -9.414 2.674 -10.019 1.00 0.00 N ATOM 237 CA ALA A 16 -9.935 1.308 -10.051 1.00 0.00 C ATOM 238 C ALA A 16 -8.815 0.280 -10.239 1.00 0.00 C ATOM 239 O ALA A 16 -8.439 -0.038 -11.369 1.00 0.00 O ATOM 240 CB ALA A 16 -10.984 1.163 -11.144 1.00 0.00 C ATOM 0 H ALA A 16 -8.931 2.957 -10.872 1.00 0.00 H new ATOM 0 HA ALA A 16 -10.404 1.111 -9.087 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -11.361 0.140 -11.153 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -11.807 1.851 -10.952 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -10.536 1.394 -12.111 1.00 0.00 H new ATOM 246 N PRO A 17 -8.229 -0.204 -9.130 1.00 0.00 N ATOM 247 CA PRO A 17 -7.118 -1.164 -9.162 1.00 0.00 C ATOM 248 C PRO A 17 -7.524 -2.534 -9.704 1.00 0.00 C ATOM 249 O PRO A 17 -8.391 -3.203 -9.139 1.00 0.00 O ATOM 250 CB PRO A 17 -6.718 -1.300 -7.686 1.00 0.00 C ATOM 251 CG PRO A 17 -7.941 -0.927 -6.930 1.00 0.00 C ATOM 252 CD PRO A 17 -8.632 0.124 -7.751 1.00 0.00 C ATOM 0 HA PRO A 17 -6.321 -0.817 -9.820 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -6.403 -2.317 -7.453 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -5.884 -0.643 -7.439 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -8.587 -1.793 -6.781 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -7.687 -0.545 -5.941 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -9.714 0.084 -7.628 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -8.316 1.128 -7.468 1.00 0.00 H new ATOM 260 N ARG A 18 -6.897 -2.953 -10.792 1.00 0.00 N ATOM 261 CA ARG A 18 -7.081 -4.307 -11.283 1.00 0.00 C ATOM 262 C ARG A 18 -5.953 -5.183 -10.765 1.00 0.00 C ATOM 263 O ARG A 18 -4.829 -5.123 -11.270 1.00 0.00 O ATOM 264 CB ARG A 18 -7.119 -4.366 -12.812 1.00 0.00 C ATOM 265 CG ARG A 18 -8.237 -3.553 -13.445 1.00 0.00 C ATOM 266 CD ARG A 18 -8.575 -4.097 -14.824 1.00 0.00 C ATOM 267 NE ARG A 18 -9.378 -3.169 -15.616 1.00 0.00 N ATOM 268 CZ ARG A 18 -10.632 -3.406 -16.003 1.00 0.00 C ATOM 269 NH1 ARG A 18 -11.288 -4.464 -15.539 1.00 0.00 N ATOM 270 NH2 ARG A 18 -11.242 -2.559 -16.823 1.00 0.00 N ATOM 0 H ARG A 18 -6.262 -2.380 -11.347 1.00 0.00 H new ATOM 0 HA ARG A 18 -8.043 -4.668 -10.919 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -6.164 -4.012 -13.201 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -7.223 -5.406 -13.121 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -9.122 -3.583 -12.809 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -7.936 -2.508 -13.523 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -7.651 -4.319 -15.359 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -9.115 -5.038 -14.716 1.00 0.00 H new ATOM 0 HE ARG A 18 -8.953 -2.283 -15.891 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -10.833 -5.099 -14.884 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -12.247 -4.641 -15.838 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -10.752 -1.729 -17.156 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -12.201 -2.738 -17.120 1.00 0.00 H new ATOM 560 N PRO A 36 -10.611 -9.316 -4.058 1.00 0.00 N ATOM 561 CA PRO A 36 -9.248 -9.848 -4.113 1.00 0.00 C ATOM 562 C PRO A 36 -8.275 -8.743 -4.499 1.00 0.00 C ATOM 563 O PRO A 36 -7.172 -8.641 -3.957 1.00 0.00 O ATOM 564 CB PRO A 36 -9.307 -10.927 -5.206 1.00 0.00 C ATOM 565 CG PRO A 36 -10.759 -11.123 -5.501 1.00 0.00 C ATOM 566 CD PRO A 36 -11.433 -9.825 -5.162 1.00 0.00 C ATOM 0 HA PRO A 36 -8.908 -10.247 -3.157 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -8.765 -10.611 -6.098 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -8.848 -11.855 -4.866 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -10.912 -11.379 -6.549 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -11.170 -11.941 -4.909 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -11.443 -9.140 -6.010 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -12.470 -9.973 -4.860 1.00 0.00 H new ATOM 574 N ASN A 37 -8.727 -7.904 -5.428 1.00 0.00 N ATOM 575 CA ASN A 37 -8.001 -6.707 -5.831 1.00 0.00 C ATOM 576 C ASN A 37 -8.052 -5.669 -4.718 1.00 0.00 C ATOM 577 O ASN A 37 -8.435 -5.987 -3.588 1.00 0.00 O ATOM 578 CB ASN A 37 -8.604 -6.122 -7.115 1.00 0.00 C ATOM 579 CG ASN A 37 -10.088 -5.818 -6.980 1.00 0.00 C ATOM 580 OD1 ASN A 37 -10.476 -4.744 -6.530 1.00 0.00 O ATOM 581 ND2 ASN A 37 -10.923 -6.762 -7.385 1.00 0.00 N ATOM 0 H ASN A 37 -9.609 -8.037 -5.922 1.00 0.00 H new ATOM 0 HA ASN A 37 -6.963 -6.978 -6.023 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -8.072 -5.207 -7.378 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -8.454 -6.824 -7.935 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -11.930 -6.610 -7.329 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -10.559 -7.641 -7.753 1.00 0.00 H new ATOM 588 N LEU A 38 -7.690 -4.432 -5.045 1.00 0.00 N ATOM 589 CA LEU A 38 -7.585 -3.365 -4.054 1.00 0.00 C ATOM 590 C LEU A 38 -6.450 -3.654 -3.080 1.00 0.00 C ATOM 591 O LEU A 38 -6.487 -4.622 -2.311 1.00 0.00 O ATOM 592 CB LEU A 38 -8.901 -3.177 -3.282 1.00 0.00 C ATOM 593 CG LEU A 38 -9.999 -2.427 -4.025 1.00 0.00 C ATOM 594 CD1 LEU A 38 -11.345 -2.690 -3.372 1.00 0.00 C ATOM 595 CD2 LEU A 38 -9.703 -0.938 -4.038 1.00 0.00 C ATOM 0 H LEU A 38 -7.463 -4.142 -5.996 1.00 0.00 H new ATOM 0 HA LEU A 38 -7.373 -2.440 -4.590 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -9.282 -4.160 -3.004 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -8.685 -2.645 -2.356 1.00 0.00 H new ATOM 0 HG LEU A 38 -10.033 -2.784 -5.054 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -12.123 -2.149 -3.911 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -11.560 -3.758 -3.400 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -11.319 -2.352 -2.336 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -10.496 -0.414 -4.572 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -9.650 -0.569 -3.014 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -8.750 -0.761 -4.537 1.00 0.00 H new ATOM 607 N GLN A 39 -5.444 -2.810 -3.121 1.00 0.00 N ATOM 608 CA GLN A 39 -4.320 -2.931 -2.221 1.00 0.00 C ATOM 609 C GLN A 39 -4.741 -2.452 -0.842 1.00 0.00 C ATOM 610 O GLN A 39 -4.741 -1.258 -0.547 1.00 0.00 O ATOM 611 CB GLN A 39 -3.133 -2.127 -2.743 1.00 0.00 C ATOM 612 CG GLN A 39 -2.604 -2.622 -4.082 1.00 0.00 C ATOM 613 CD GLN A 39 -1.587 -3.745 -3.956 1.00 0.00 C ATOM 614 OE1 GLN A 39 -0.725 -3.902 -4.814 1.00 0.00 O ATOM 615 NE2 GLN A 39 -1.659 -4.523 -2.884 1.00 0.00 N ATOM 0 H GLN A 39 -5.382 -2.028 -3.772 1.00 0.00 H new ATOM 0 HA GLN A 39 -4.008 -3.973 -2.156 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -3.428 -1.082 -2.842 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -2.329 -2.163 -2.008 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -3.441 -2.967 -4.689 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -2.147 -1.787 -4.614 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -2.388 -4.366 -2.188 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -0.985 -5.278 -2.755 1.00 0.00 H new ATOM 624 N LYS A 40 -5.152 -3.398 -0.024 1.00 0.00 N ATOM 625 CA LYS A 40 -5.683 -3.094 1.290 1.00 0.00 C ATOM 626 C LYS A 40 -4.563 -3.141 2.314 1.00 0.00 C ATOM 627 O LYS A 40 -4.053 -4.208 2.652 1.00 0.00 O ATOM 628 CB LYS A 40 -6.820 -4.077 1.630 1.00 0.00 C ATOM 629 CG LYS A 40 -6.710 -5.406 0.886 1.00 0.00 C ATOM 630 CD LYS A 40 -7.943 -6.279 1.056 1.00 0.00 C ATOM 631 CE LYS A 40 -7.849 -7.524 0.183 1.00 0.00 C ATOM 632 NZ LYS A 40 -7.722 -7.185 -1.266 1.00 0.00 N ATOM 0 H LYS A 40 -5.128 -4.393 -0.248 1.00 0.00 H new ATOM 0 HA LYS A 40 -6.102 -2.088 1.303 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -6.818 -4.268 2.703 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -7.777 -3.612 1.391 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -6.551 -5.212 -0.175 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -5.835 -5.947 1.245 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -8.047 -6.569 2.101 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -8.835 -5.711 0.793 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -6.990 -8.119 0.492 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -8.735 -8.140 0.334 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -7.981 -8.013 -1.840 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -8.357 -6.393 -1.494 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -6.740 -6.913 -1.474 1.00 0.00 H new ATOM 646 N VAL A 41 -4.178 -1.966 2.785 1.00 0.00 N ATOM 647 CA VAL A 41 -3.041 -1.827 3.675 1.00 0.00 C ATOM 648 C VAL A 41 -3.374 -0.908 4.839 1.00 0.00 C ATOM 649 O VAL A 41 -4.417 -0.249 4.847 1.00 0.00 O ATOM 650 CB VAL A 41 -1.801 -1.277 2.936 1.00 0.00 C ATOM 651 CG1 VAL A 41 -1.302 -2.269 1.896 1.00 0.00 C ATOM 652 CG2 VAL A 41 -2.113 0.062 2.283 1.00 0.00 C ATOM 0 H VAL A 41 -4.644 -1.086 2.561 1.00 0.00 H new ATOM 0 HA VAL A 41 -2.810 -2.824 4.051 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.012 -1.128 3.673 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.429 -1.857 1.390 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.031 -3.204 2.386 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.089 -2.457 1.166 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.226 0.431 1.768 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.923 -0.063 1.565 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.413 0.778 3.048 1.00 0.00 H new ATOM 662 N ARG A 42 -2.497 -0.884 5.827 1.00 0.00 N ATOM 663 CA ARG A 42 -2.635 0.033 6.942 1.00 0.00 C ATOM 664 C ARG A 42 -2.060 1.390 6.559 1.00 0.00 C ATOM 665 O ARG A 42 -0.947 1.479 6.039 1.00 0.00 O ATOM 666 CB ARG A 42 -1.888 -0.493 8.171 1.00 0.00 C ATOM 667 CG ARG A 42 -2.320 -1.868 8.656 1.00 0.00 C ATOM 668 CD ARG A 42 -1.352 -2.383 9.712 1.00 0.00 C ATOM 669 NE ARG A 42 -1.761 -3.670 10.273 1.00 0.00 N ATOM 670 CZ ARG A 42 -0.943 -4.715 10.413 1.00 0.00 C ATOM 671 NH1 ARG A 42 0.306 -4.654 9.957 1.00 0.00 N ATOM 672 NH2 ARG A 42 -1.377 -5.820 11.008 1.00 0.00 N ATOM 0 H ARG A 42 -1.679 -1.492 5.879 1.00 0.00 H new ATOM 0 HA ARG A 42 -3.694 0.126 7.182 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -0.823 -0.525 7.942 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -2.017 0.219 8.986 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -3.327 -1.815 9.070 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -2.357 -2.562 7.817 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -0.360 -2.482 9.272 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -1.273 -1.650 10.515 1.00 0.00 H new ATOM 0 HE ARG A 42 -2.729 -3.775 10.575 1.00 0.00 H new ATOM 0 HH11 ARG A 42 0.641 -3.806 9.499 1.00 0.00 H new ATOM 0 HH12 ARG A 42 0.928 -5.455 10.066 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -2.334 -5.869 11.357 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -0.753 -6.620 11.116 1.00 0.00 H new ATOM 686 N VAL A 43 -2.818 2.436 6.809 1.00 0.00 N ATOM 687 CA VAL A 43 -2.366 3.793 6.542 1.00 0.00 C ATOM 688 C VAL A 43 -2.443 4.627 7.809 1.00 0.00 C ATOM 689 O VAL A 43 -3.072 4.223 8.789 1.00 0.00 O ATOM 690 CB VAL A 43 -3.194 4.470 5.429 1.00 0.00 C ATOM 691 CG1 VAL A 43 -2.983 3.765 4.095 1.00 0.00 C ATOM 692 CG2 VAL A 43 -4.672 4.493 5.794 1.00 0.00 C ATOM 0 H VAL A 43 -3.758 2.376 7.200 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.333 3.730 6.201 1.00 0.00 H new ATOM 0 HB VAL A 43 -2.850 5.500 5.330 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -3.576 4.259 3.325 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -1.928 3.808 3.824 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -3.294 2.724 4.181 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -5.237 4.975 4.996 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -5.030 3.472 5.927 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -4.809 5.049 6.721 1.00 0.00 H new ATOM 702 N VAL A 44 -1.806 5.783 7.794 1.00 0.00 N ATOM 703 CA VAL A 44 -1.737 6.620 8.978 1.00 0.00 C ATOM 704 C VAL A 44 -2.732 7.774 8.889 1.00 0.00 C ATOM 705 O VAL A 44 -2.881 8.409 7.847 1.00 0.00 O ATOM 706 CB VAL A 44 -0.308 7.179 9.190 1.00 0.00 C ATOM 707 CG1 VAL A 44 -0.207 7.937 10.506 1.00 0.00 C ATOM 708 CG2 VAL A 44 0.721 6.060 9.136 1.00 0.00 C ATOM 0 H VAL A 44 -1.329 6.164 6.976 1.00 0.00 H new ATOM 0 HA VAL A 44 -1.995 5.994 9.832 1.00 0.00 H new ATOM 0 HB VAL A 44 -0.098 7.879 8.381 1.00 0.00 H new ATOM 0 HG11 VAL A 44 0.807 8.319 10.629 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -0.910 8.770 10.501 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -0.445 7.266 11.331 1.00 0.00 H new ATOM 0 HG21 VAL A 44 1.718 6.475 9.287 1.00 0.00 H new ATOM 0 HG22 VAL A 44 0.508 5.332 9.919 1.00 0.00 H new ATOM 0 HG23 VAL A 44 0.675 5.570 8.163 1.00 0.00 H new ATOM 718 N LEU A 45 -3.428 8.021 9.985 1.00 0.00 N ATOM 719 CA LEU A 45 -4.301 9.173 10.096 1.00 0.00 C ATOM 720 C LEU A 45 -3.519 10.347 10.668 1.00 0.00 C ATOM 721 O LEU A 45 -2.549 10.140 11.397 1.00 0.00 O ATOM 722 CB LEU A 45 -5.485 8.844 11.005 1.00 0.00 C ATOM 723 CG LEU A 45 -6.486 7.835 10.435 1.00 0.00 C ATOM 724 CD1 LEU A 45 -7.611 7.583 11.429 1.00 0.00 C ATOM 725 CD2 LEU A 45 -7.050 8.327 9.107 1.00 0.00 C ATOM 0 H LEU A 45 -3.404 7.432 10.817 1.00 0.00 H new ATOM 0 HA LEU A 45 -4.678 9.437 9.108 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -5.101 8.457 11.949 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -6.016 9.769 11.232 1.00 0.00 H new ATOM 0 HG LEU A 45 -5.962 6.896 10.258 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -8.314 6.864 11.008 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -7.196 7.186 12.355 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -8.130 8.519 11.636 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -7.759 7.595 8.719 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -7.558 9.280 9.258 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -6.237 8.458 8.393 1.00 0.00 H new ATOM 737 N PRO A 46 -3.918 11.591 10.345 1.00 0.00 N ATOM 738 CA PRO A 46 -3.276 12.791 10.900 1.00 0.00 C ATOM 739 C PRO A 46 -3.315 12.799 12.426 1.00 0.00 C ATOM 740 O PRO A 46 -2.469 13.410 13.083 1.00 0.00 O ATOM 741 CB PRO A 46 -4.106 13.943 10.333 1.00 0.00 C ATOM 742 CG PRO A 46 -4.748 13.385 9.109 1.00 0.00 C ATOM 743 CD PRO A 46 -4.993 11.931 9.397 1.00 0.00 C ATOM 0 HA PRO A 46 -2.220 12.852 10.636 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -4.852 14.283 11.051 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -3.479 14.802 10.094 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -5.682 13.902 8.888 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -4.102 13.507 8.239 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -5.979 11.767 9.831 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -4.938 11.326 8.492 1.00 0.00 H new ATOM 751 N ASP A 47 -4.305 12.099 12.972 1.00 0.00 N ATOM 752 CA ASP A 47 -4.433 11.913 14.414 1.00 0.00 C ATOM 753 C ASP A 47 -3.264 11.101 14.962 1.00 0.00 C ATOM 754 O ASP A 47 -2.864 11.264 16.115 1.00 0.00 O ATOM 755 CB ASP A 47 -5.738 11.180 14.740 1.00 0.00 C ATOM 756 CG ASP A 47 -6.976 11.996 14.433 1.00 0.00 C ATOM 757 OD1 ASP A 47 -7.397 12.032 13.256 1.00 0.00 O ATOM 758 OD2 ASP A 47 -7.550 12.585 15.373 1.00 0.00 O ATOM 0 H ASP A 47 -5.040 11.646 12.429 1.00 0.00 H new ATOM 0 HA ASP A 47 -4.436 12.899 14.878 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -5.775 10.249 14.174 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -5.741 10.911 15.796 1.00 0.00 H new ATOM 763 N GLY A 48 -2.712 10.235 14.124 1.00 0.00 N ATOM 764 CA GLY A 48 -1.681 9.319 14.567 1.00 0.00 C ATOM 765 C GLY A 48 -2.197 7.896 14.641 1.00 0.00 C ATOM 766 O GLY A 48 -1.436 6.956 14.867 1.00 0.00 O ATOM 0 H GLY A 48 -2.962 10.151 13.139 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -0.834 9.365 13.883 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -1.316 9.626 15.547 1.00 0.00 H new ATOM 770 N THR A 49 -3.501 7.750 14.446 1.00 0.00 N ATOM 771 CA THR A 49 -4.147 6.457 14.480 1.00 0.00 C ATOM 772 C THR A 49 -3.881 5.700 13.180 1.00 0.00 C ATOM 773 O THR A 49 -3.598 6.303 12.144 1.00 0.00 O ATOM 774 CB THR A 49 -5.666 6.615 14.677 1.00 0.00 C ATOM 775 OG1 THR A 49 -5.927 7.686 15.598 1.00 0.00 O ATOM 776 CG2 THR A 49 -6.288 5.330 15.206 1.00 0.00 C ATOM 0 H THR A 49 -4.135 8.527 14.260 1.00 0.00 H new ATOM 0 HA THR A 49 -3.737 5.894 15.318 1.00 0.00 H new ATOM 0 HB THR A 49 -6.112 6.841 13.708 1.00 0.00 H new ATOM 0 HG1 THR A 49 -6.894 7.785 15.719 1.00 0.00 H new ATOM 0 HG21 THR A 49 -7.361 5.472 15.335 1.00 0.00 H new ATOM 0 HG22 THR A 49 -6.111 4.521 14.497 1.00 0.00 H new ATOM 0 HG23 THR A 49 -5.837 5.076 16.165 1.00 0.00 H new ATOM 784 N ILE A 50 -3.978 4.386 13.246 1.00 0.00 N ATOM 785 CA ILE A 50 -3.738 3.538 12.089 1.00 0.00 C ATOM 786 C ILE A 50 -5.062 3.082 11.486 1.00 0.00 C ATOM 787 O ILE A 50 -5.817 2.335 12.110 1.00 0.00 O ATOM 788 CB ILE A 50 -2.894 2.301 12.461 1.00 0.00 C ATOM 789 CG1 ILE A 50 -1.570 2.742 13.093 1.00 0.00 C ATOM 790 CG2 ILE A 50 -2.637 1.444 11.230 1.00 0.00 C ATOM 791 CD1 ILE A 50 -0.699 1.594 13.561 1.00 0.00 C ATOM 0 H ILE A 50 -4.223 3.877 14.095 1.00 0.00 H new ATOM 0 HA ILE A 50 -3.184 4.128 11.359 1.00 0.00 H new ATOM 0 HB ILE A 50 -3.447 1.703 13.185 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -1.013 3.335 12.368 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -1.783 3.393 13.941 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -2.040 0.576 11.509 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -3.588 1.112 10.813 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -2.098 2.030 10.485 1.00 0.00 H new ATOM 0 HD11 ILE A 50 0.219 1.988 13.996 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -1.235 1.012 14.311 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -0.453 0.954 12.713 1.00 0.00 H new ATOM 803 N LYS A 51 -5.340 3.543 10.278 1.00 0.00 N ATOM 804 CA LYS A 51 -6.588 3.218 9.608 1.00 0.00 C ATOM 805 C LYS A 51 -6.339 2.144 8.560 1.00 0.00 C ATOM 806 O LYS A 51 -5.234 2.027 8.032 1.00 0.00 O ATOM 807 CB LYS A 51 -7.164 4.465 8.937 1.00 0.00 C ATOM 808 CG LYS A 51 -8.677 4.440 8.749 1.00 0.00 C ATOM 809 CD LYS A 51 -9.399 4.638 10.077 1.00 0.00 C ATOM 810 CE LYS A 51 -10.900 4.832 9.900 1.00 0.00 C ATOM 811 NZ LYS A 51 -11.593 3.573 9.526 1.00 0.00 N ATOM 0 H LYS A 51 -4.717 4.145 9.740 1.00 0.00 H new ATOM 0 HA LYS A 51 -7.302 2.850 10.345 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -6.899 5.338 9.533 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -6.691 4.589 7.963 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -8.973 5.223 8.051 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -8.976 3.489 8.307 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -9.220 3.774 10.717 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -8.981 5.505 10.589 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -11.326 5.216 10.827 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -11.078 5.584 9.131 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -12.611 3.756 9.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -11.207 3.218 8.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -11.447 2.862 10.271 1.00 0.00 H new ATOM 825 N ARG A 52 -7.354 1.359 8.261 1.00 0.00 N ATOM 826 CA ARG A 52 -7.237 0.331 7.241 1.00 0.00 C ATOM 827 C ARG A 52 -8.133 0.672 6.067 1.00 0.00 C ATOM 828 O ARG A 52 -9.358 0.682 6.195 1.00 0.00 O ATOM 829 CB ARG A 52 -7.621 -1.027 7.810 1.00 0.00 C ATOM 830 CG ARG A 52 -7.031 -1.289 9.180 1.00 0.00 C ATOM 831 CD ARG A 52 -7.437 -2.652 9.683 1.00 0.00 C ATOM 832 NE ARG A 52 -7.331 -2.756 11.140 1.00 0.00 N ATOM 833 CZ ARG A 52 -7.703 -3.831 11.835 1.00 0.00 C ATOM 834 NH1 ARG A 52 -8.126 -4.920 11.201 1.00 0.00 N ATOM 835 NH2 ARG A 52 -7.656 -3.820 13.162 1.00 0.00 N ATOM 0 H ARG A 52 -8.269 1.411 8.708 1.00 0.00 H new ATOM 0 HA ARG A 52 -6.202 0.286 6.903 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -8.707 -1.094 7.871 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -7.291 -1.807 7.124 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -5.944 -1.222 9.132 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -7.367 -0.523 9.879 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -8.463 -2.859 9.379 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -6.808 -3.411 9.219 1.00 0.00 H new ATOM 0 HE ARG A 52 -6.951 -1.960 11.652 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -8.166 -4.934 10.182 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -8.410 -5.742 11.734 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -7.334 -2.986 13.654 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -7.942 -4.645 13.689 1.00 0.00 H new ATOM 849 N MET A 53 -7.532 0.949 4.927 1.00 0.00 N ATOM 850 CA MET A 53 -8.299 1.420 3.773 1.00 0.00 C ATOM 851 C MET A 53 -7.952 0.657 2.503 1.00 0.00 C ATOM 852 O MET A 53 -6.929 -0.026 2.424 1.00 0.00 O ATOM 853 CB MET A 53 -8.091 2.922 3.536 1.00 0.00 C ATOM 854 CG MET A 53 -8.669 3.812 4.627 1.00 0.00 C ATOM 855 SD MET A 53 -8.925 5.517 4.087 1.00 0.00 S ATOM 856 CE MET A 53 -7.269 6.002 3.610 1.00 0.00 C ATOM 0 H MET A 53 -6.528 0.860 4.768 1.00 0.00 H new ATOM 0 HA MET A 53 -9.347 1.237 4.010 1.00 0.00 H new ATOM 0 HB2 MET A 53 -7.023 3.120 3.449 1.00 0.00 H new ATOM 0 HB3 MET A 53 -8.544 3.194 2.583 1.00 0.00 H new ATOM 0 HG2 MET A 53 -9.619 3.396 4.961 1.00 0.00 H new ATOM 0 HG3 MET A 53 -7.998 3.806 5.486 1.00 0.00 H new ATOM 0 HE1 MET A 53 -7.316 6.632 2.722 1.00 0.00 H new ATOM 0 HE2 MET A 53 -6.804 6.557 4.425 1.00 0.00 H new ATOM 0 HE3 MET A 53 -6.678 5.112 3.393 1.00 0.00 H new ATOM 866 N ARG A 54 -8.829 0.788 1.517 1.00 0.00 N ATOM 867 CA ARG A 54 -8.642 0.171 0.217 1.00 0.00 C ATOM 868 C ARG A 54 -7.955 1.141 -0.733 1.00 0.00 C ATOM 869 O ARG A 54 -8.544 2.133 -1.165 1.00 0.00 O ATOM 870 CB ARG A 54 -9.996 -0.259 -0.340 1.00 0.00 C ATOM 871 CG ARG A 54 -10.656 -1.353 0.480 1.00 0.00 C ATOM 872 CD ARG A 54 -12.173 -1.304 0.369 1.00 0.00 C ATOM 873 NE ARG A 54 -12.731 -0.162 1.096 1.00 0.00 N ATOM 874 CZ ARG A 54 -13.994 -0.089 1.525 1.00 0.00 C ATOM 875 NH1 ARG A 54 -14.837 -1.094 1.315 1.00 0.00 N ATOM 876 NH2 ARG A 54 -14.401 0.985 2.191 1.00 0.00 N ATOM 0 H ARG A 54 -9.691 1.327 1.599 1.00 0.00 H new ATOM 0 HA ARG A 54 -8.006 -0.708 0.322 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -10.657 0.606 -0.380 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -9.867 -0.609 -1.364 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -10.298 -2.326 0.143 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -10.364 -1.250 1.525 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -12.460 -1.243 -0.681 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -12.597 -2.228 0.762 1.00 0.00 H new ATOM 0 HE ARG A 54 -12.116 0.629 1.287 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -14.522 -1.930 0.823 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -15.800 -1.030 1.646 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -13.750 1.749 2.373 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -15.364 1.046 2.521 1.00 0.00 H new ATOM 890 N VAL A 55 -6.701 0.862 -1.042 1.00 0.00 N ATOM 891 CA VAL A 55 -5.911 1.728 -1.906 1.00 0.00 C ATOM 892 C VAL A 55 -5.678 1.047 -3.250 1.00 0.00 C ATOM 893 O VAL A 55 -5.716 -0.175 -3.347 1.00 0.00 O ATOM 894 CB VAL A 55 -4.544 2.061 -1.258 1.00 0.00 C ATOM 895 CG1 VAL A 55 -3.806 3.132 -2.049 1.00 0.00 C ATOM 896 CG2 VAL A 55 -4.731 2.496 0.190 1.00 0.00 C ATOM 0 H VAL A 55 -6.203 0.037 -0.706 1.00 0.00 H new ATOM 0 HA VAL A 55 -6.464 2.656 -2.052 1.00 0.00 H new ATOM 0 HB VAL A 55 -3.936 1.157 -1.273 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -2.850 3.344 -1.570 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -3.632 2.779 -3.065 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -4.407 4.041 -2.079 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -3.760 2.726 0.629 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -5.364 3.383 0.225 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -5.203 1.691 0.754 1.00 0.00 H new ATOM 906 N CYS A 56 -5.469 1.826 -4.295 1.00 0.00 N ATOM 907 CA CYS A 56 -5.112 1.254 -5.580 1.00 0.00 C ATOM 908 C CYS A 56 -3.598 1.213 -5.722 1.00 0.00 C ATOM 909 O CYS A 56 -2.888 2.025 -5.121 1.00 0.00 O ATOM 910 CB CYS A 56 -5.734 2.052 -6.727 1.00 0.00 C ATOM 911 SG CYS A 56 -5.157 3.759 -6.849 1.00 0.00 S ATOM 0 H CYS A 56 -5.539 2.844 -4.281 1.00 0.00 H new ATOM 0 HA CYS A 56 -5.504 0.238 -5.628 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -5.520 1.541 -7.666 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -6.817 2.055 -6.605 1.00 0.00 H new ATOM 0 HG CYS A 56 -4.602 4.111 -5.727 1.00 0.00 H new ATOM 917 N THR A 57 -3.110 0.269 -6.514 1.00 0.00 N ATOM 918 CA THR A 57 -1.681 0.113 -6.744 1.00 0.00 C ATOM 919 C THR A 57 -1.084 1.389 -7.335 1.00 0.00 C ATOM 920 O THR A 57 0.083 1.696 -7.115 1.00 0.00 O ATOM 921 CB THR A 57 -1.423 -1.065 -7.697 1.00 0.00 C ATOM 922 OG1 THR A 57 -2.375 -2.105 -7.428 1.00 0.00 O ATOM 923 CG2 THR A 57 -0.011 -1.610 -7.529 1.00 0.00 C ATOM 0 H THR A 57 -3.689 -0.406 -7.012 1.00 0.00 H new ATOM 0 HA THR A 57 -1.203 -0.086 -5.785 1.00 0.00 H new ATOM 0 HB THR A 57 -1.530 -0.712 -8.723 1.00 0.00 H new ATOM 0 HG1 THR A 57 -2.216 -2.858 -8.034 1.00 0.00 H new ATOM 0 HG21 THR A 57 0.142 -2.442 -8.216 1.00 0.00 H new ATOM 0 HG22 THR A 57 0.711 -0.823 -7.746 1.00 0.00 H new ATOM 0 HG23 THR A 57 0.126 -1.956 -6.504 1.00 0.00 H new ATOM 931 N SER A 58 -1.904 2.136 -8.066 1.00 0.00 N ATOM 932 CA SER A 58 -1.488 3.412 -8.629 1.00 0.00 C ATOM 933 C SER A 58 -1.081 4.382 -7.520 1.00 0.00 C ATOM 934 O SER A 58 0.002 4.968 -7.559 1.00 0.00 O ATOM 935 CB SER A 58 -2.622 4.001 -9.474 1.00 0.00 C ATOM 936 OG SER A 58 -2.240 5.220 -10.089 1.00 0.00 O ATOM 0 H SER A 58 -2.866 1.876 -8.283 1.00 0.00 H new ATOM 0 HA SER A 58 -0.621 3.250 -9.269 1.00 0.00 H new ATOM 0 HB2 SER A 58 -2.915 3.283 -10.240 1.00 0.00 H new ATOM 0 HB3 SER A 58 -3.495 4.169 -8.844 1.00 0.00 H new ATOM 0 HG SER A 58 -2.459 5.969 -9.496 1.00 0.00 H new ATOM 942 N CYS A 59 -1.941 4.528 -6.520 1.00 0.00 N ATOM 943 CA CYS A 59 -1.660 5.399 -5.391 1.00 0.00 C ATOM 944 C CYS A 59 -0.480 4.881 -4.580 1.00 0.00 C ATOM 945 O CYS A 59 0.300 5.663 -4.034 1.00 0.00 O ATOM 946 CB CYS A 59 -2.894 5.524 -4.505 1.00 0.00 C ATOM 947 SG CYS A 59 -4.269 6.408 -5.274 1.00 0.00 S ATOM 0 H CYS A 59 -2.842 4.052 -6.470 1.00 0.00 H new ATOM 0 HA CYS A 59 -1.398 6.384 -5.778 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -3.230 4.525 -4.225 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -2.616 6.037 -3.584 1.00 0.00 H new ATOM 0 HG CYS A 59 -4.805 5.661 -6.193 1.00 0.00 H new ATOM 953 N LEU A 60 -0.352 3.563 -4.501 1.00 0.00 N ATOM 954 CA LEU A 60 0.766 2.943 -3.808 1.00 0.00 C ATOM 955 C LEU A 60 2.076 3.191 -4.551 1.00 0.00 C ATOM 956 O LEU A 60 3.086 3.550 -3.947 1.00 0.00 O ATOM 957 CB LEU A 60 0.526 1.440 -3.646 1.00 0.00 C ATOM 958 CG LEU A 60 -0.370 1.041 -2.470 1.00 0.00 C ATOM 959 CD1 LEU A 60 -0.268 -0.450 -2.214 1.00 0.00 C ATOM 960 CD2 LEU A 60 -0.006 1.822 -1.214 1.00 0.00 C ATOM 0 H LEU A 60 -1.012 2.902 -4.910 1.00 0.00 H new ATOM 0 HA LEU A 60 0.844 3.396 -2.820 1.00 0.00 H new ATOM 0 HB2 LEU A 60 0.081 1.059 -4.565 1.00 0.00 H new ATOM 0 HB3 LEU A 60 1.491 0.946 -3.530 1.00 0.00 H new ATOM 0 HG LEU A 60 -1.400 1.284 -2.731 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -0.910 -0.720 -1.375 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -0.585 -0.994 -3.104 1.00 0.00 H new ATOM 0 HD13 LEU A 60 0.764 -0.709 -1.979 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -0.658 1.518 -0.395 1.00 0.00 H new ATOM 0 HD22 LEU A 60 1.031 1.618 -0.947 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -0.130 2.889 -1.400 1.00 0.00 H new ATOM 972 N LYS A 61 2.041 3.017 -5.862 1.00 0.00 N ATOM 973 CA LYS A 61 3.215 3.202 -6.704 1.00 0.00 C ATOM 974 C LYS A 61 3.636 4.669 -6.732 1.00 0.00 C ATOM 975 O LYS A 61 4.823 4.985 -6.683 1.00 0.00 O ATOM 976 CB LYS A 61 2.916 2.705 -8.122 1.00 0.00 C ATOM 977 CG LYS A 61 4.121 2.676 -9.045 1.00 0.00 C ATOM 978 CD LYS A 61 3.745 2.123 -10.409 1.00 0.00 C ATOM 979 CE LYS A 61 4.956 1.956 -11.310 1.00 0.00 C ATOM 980 NZ LYS A 61 5.656 3.243 -11.549 1.00 0.00 N ATOM 0 H LYS A 61 1.201 2.744 -6.373 1.00 0.00 H new ATOM 0 HA LYS A 61 4.039 2.623 -6.288 1.00 0.00 H new ATOM 0 HB2 LYS A 61 2.497 1.701 -8.061 1.00 0.00 H new ATOM 0 HB3 LYS A 61 2.151 3.344 -8.564 1.00 0.00 H new ATOM 0 HG2 LYS A 61 4.525 3.683 -9.155 1.00 0.00 H new ATOM 0 HG3 LYS A 61 4.907 2.064 -8.604 1.00 0.00 H new ATOM 0 HD2 LYS A 61 3.250 1.160 -10.286 1.00 0.00 H new ATOM 0 HD3 LYS A 61 3.028 2.791 -10.886 1.00 0.00 H new ATOM 0 HE2 LYS A 61 5.648 1.246 -10.858 1.00 0.00 H new ATOM 0 HE3 LYS A 61 4.642 1.532 -12.264 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 6.402 3.105 -12.260 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 4.975 3.950 -11.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 6.082 3.577 -10.661 1.00 0.00 H new ATOM 994 N SER A 62 2.654 5.559 -6.801 1.00 0.00 N ATOM 995 CA SER A 62 2.915 6.990 -6.821 1.00 0.00 C ATOM 996 C SER A 62 3.291 7.495 -5.428 1.00 0.00 C ATOM 997 O SER A 62 3.896 8.558 -5.286 1.00 0.00 O ATOM 998 CB SER A 62 1.681 7.739 -7.344 1.00 0.00 C ATOM 999 OG SER A 62 1.915 9.137 -7.439 1.00 0.00 O ATOM 0 H SER A 62 1.665 5.312 -6.844 1.00 0.00 H new ATOM 0 HA SER A 62 3.756 7.179 -7.488 1.00 0.00 H new ATOM 0 HB2 SER A 62 1.407 7.349 -8.324 1.00 0.00 H new ATOM 0 HB3 SER A 62 0.836 7.556 -6.680 1.00 0.00 H new ATOM 0 HG SER A 62 1.109 9.581 -7.776 1.00 0.00 H new ATOM 1005 N GLY A 63 2.943 6.722 -4.405 1.00 0.00 N ATOM 1006 CA GLY A 63 3.220 7.131 -3.042 1.00 0.00 C ATOM 1007 C GLY A 63 2.369 8.310 -2.626 1.00 0.00 C ATOM 1008 O GLY A 63 2.859 9.267 -2.031 1.00 0.00 O ATOM 0 H GLY A 63 2.475 5.821 -4.496 1.00 0.00 H new ATOM 0 HA2 GLY A 63 3.037 6.295 -2.367 1.00 0.00 H new ATOM 0 HA3 GLY A 63 4.274 7.392 -2.948 1.00 0.00 H new ATOM 1012 N LYS A 64 1.084 8.235 -2.939 1.00 0.00 N ATOM 1013 CA LYS A 64 0.162 9.332 -2.680 1.00 0.00 C ATOM 1014 C LYS A 64 -0.561 9.119 -1.351 1.00 0.00 C ATOM 1015 O LYS A 64 -1.437 9.895 -0.971 1.00 0.00 O ATOM 1016 CB LYS A 64 -0.853 9.430 -3.830 1.00 0.00 C ATOM 1017 CG LYS A 64 -1.080 10.845 -4.345 1.00 0.00 C ATOM 1018 CD LYS A 64 -1.777 11.720 -3.314 1.00 0.00 C ATOM 1019 CE LYS A 64 -1.974 13.138 -3.816 1.00 0.00 C ATOM 1020 NZ LYS A 64 -0.683 13.818 -4.092 1.00 0.00 N ATOM 0 H LYS A 64 0.653 7.420 -3.376 1.00 0.00 H new ATOM 0 HA LYS A 64 0.724 10.264 -2.617 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -0.511 8.806 -4.655 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -1.806 9.021 -3.494 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -0.122 11.292 -4.612 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -1.680 10.808 -5.255 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -2.745 11.286 -3.064 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -1.189 11.738 -2.396 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -2.575 13.120 -4.725 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -2.533 13.710 -3.075 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -0.847 14.837 -4.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -0.034 13.668 -3.293 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -0.262 13.426 -4.958 1.00 0.00 H new ATOM 1034 N VAL A 65 -0.182 8.072 -0.638 1.00 0.00 N ATOM 1035 CA VAL A 65 -0.849 7.726 0.609 1.00 0.00 C ATOM 1036 C VAL A 65 0.010 8.073 1.821 1.00 0.00 C ATOM 1037 O VAL A 65 1.241 8.088 1.746 1.00 0.00 O ATOM 1038 CB VAL A 65 -1.211 6.225 0.661 1.00 0.00 C ATOM 1039 CG1 VAL A 65 -2.185 5.870 -0.447 1.00 0.00 C ATOM 1040 CG2 VAL A 65 0.037 5.356 0.568 1.00 0.00 C ATOM 0 H VAL A 65 0.581 7.448 -0.899 1.00 0.00 H new ATOM 0 HA VAL A 65 -1.765 8.316 0.642 1.00 0.00 H new ATOM 0 HB VAL A 65 -1.690 6.030 1.621 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -2.427 4.809 -0.393 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -3.097 6.456 -0.332 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -1.732 6.090 -1.414 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -0.248 4.305 0.607 1.00 0.00 H new ATOM 0 HG22 VAL A 65 0.552 5.558 -0.371 1.00 0.00 H new ATOM 0 HG23 VAL A 65 0.701 5.583 1.402 1.00 0.00 H new ATOM 1050 N LYS A 66 -0.649 8.373 2.930 1.00 0.00 N ATOM 1051 CA LYS A 66 0.032 8.570 4.199 1.00 0.00 C ATOM 1052 C LYS A 66 0.453 7.215 4.762 1.00 0.00 C ATOM 1053 O LYS A 66 -0.343 6.504 5.378 1.00 0.00 O ATOM 1054 CB LYS A 66 -0.887 9.305 5.179 1.00 0.00 C ATOM 1055 CG LYS A 66 -0.310 9.481 6.573 1.00 0.00 C ATOM 1056 CD LYS A 66 0.868 10.442 6.600 1.00 0.00 C ATOM 1057 CE LYS A 66 1.400 10.605 8.014 1.00 0.00 C ATOM 1058 NZ LYS A 66 2.521 11.580 8.089 1.00 0.00 N ATOM 0 H LYS A 66 -1.662 8.486 2.976 1.00 0.00 H new ATOM 0 HA LYS A 66 0.922 9.180 4.047 1.00 0.00 H new ATOM 0 HB2 LYS A 66 -1.122 10.288 4.770 1.00 0.00 H new ATOM 0 HB3 LYS A 66 -1.827 8.759 5.255 1.00 0.00 H new ATOM 0 HG2 LYS A 66 -1.089 9.848 7.241 1.00 0.00 H new ATOM 0 HG3 LYS A 66 0.008 8.511 6.956 1.00 0.00 H new ATOM 0 HD2 LYS A 66 1.660 10.072 5.949 1.00 0.00 H new ATOM 0 HD3 LYS A 66 0.561 11.412 6.208 1.00 0.00 H new ATOM 0 HE2 LYS A 66 0.592 10.933 8.668 1.00 0.00 H new ATOM 0 HE3 LYS A 66 1.738 9.638 8.386 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 2.849 11.656 9.073 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 3.304 11.255 7.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 2.194 12.511 7.760 1.00 0.00 H new ATOM 1072 N LYS A 67 1.703 6.857 4.524 1.00 0.00 N ATOM 1073 CA LYS A 67 2.207 5.543 4.887 1.00 0.00 C ATOM 1074 C LYS A 67 3.224 5.637 6.013 1.00 0.00 C ATOM 1075 O LYS A 67 3.963 6.616 6.112 1.00 0.00 O ATOM 1076 CB LYS A 67 2.838 4.875 3.659 1.00 0.00 C ATOM 1077 CG LYS A 67 3.872 5.745 2.954 1.00 0.00 C ATOM 1078 CD LYS A 67 4.382 5.099 1.677 1.00 0.00 C ATOM 1079 CE LYS A 67 5.268 6.056 0.889 1.00 0.00 C ATOM 1080 NZ LYS A 67 5.757 5.456 -0.382 1.00 0.00 N ATOM 0 H LYS A 67 2.392 7.462 4.078 1.00 0.00 H new ATOM 0 HA LYS A 67 1.371 4.939 5.240 1.00 0.00 H new ATOM 0 HB2 LYS A 67 3.310 3.942 3.966 1.00 0.00 H new ATOM 0 HB3 LYS A 67 2.050 4.616 2.952 1.00 0.00 H new ATOM 0 HG2 LYS A 67 3.431 6.714 2.719 1.00 0.00 H new ATOM 0 HG3 LYS A 67 4.710 5.930 3.627 1.00 0.00 H new ATOM 0 HD2 LYS A 67 4.944 4.198 1.922 1.00 0.00 H new ATOM 0 HD3 LYS A 67 3.538 4.790 1.061 1.00 0.00 H new ATOM 0 HE2 LYS A 67 4.710 6.966 0.668 1.00 0.00 H new ATOM 0 HE3 LYS A 67 6.121 6.347 1.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 6.355 6.144 -0.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 6.313 4.602 -0.172 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 4.945 5.202 -0.981 1.00 0.00 H new ATOM 1094 N TYR A 68 3.256 4.617 6.859 1.00 0.00 N ATOM 1095 CA TYR A 68 4.234 4.549 7.945 1.00 0.00 C ATOM 1096 C TYR A 68 5.465 3.749 7.515 1.00 0.00 C ATOM 1097 O TYR A 68 6.195 3.213 8.350 1.00 0.00 O ATOM 1098 CB TYR A 68 3.607 3.926 9.200 1.00 0.00 C ATOM 1099 CG TYR A 68 3.121 2.501 9.027 1.00 0.00 C ATOM 1100 CD1 TYR A 68 1.850 2.233 8.538 1.00 0.00 C ATOM 1101 CD2 TYR A 68 3.930 1.425 9.375 1.00 0.00 C ATOM 1102 CE1 TYR A 68 1.401 0.936 8.389 1.00 0.00 C ATOM 1103 CE2 TYR A 68 3.489 0.125 9.231 1.00 0.00 C ATOM 1104 CZ TYR A 68 2.223 -0.115 8.740 1.00 0.00 C ATOM 1105 OH TYR A 68 1.777 -1.410 8.600 1.00 0.00 O ATOM 0 H TYR A 68 2.617 3.823 6.817 1.00 0.00 H new ATOM 0 HA TYR A 68 4.548 5.566 8.182 1.00 0.00 H new ATOM 0 HB2 TYR A 68 4.341 3.949 10.006 1.00 0.00 H new ATOM 0 HB3 TYR A 68 2.768 4.546 9.515 1.00 0.00 H new ATOM 0 HD1 TYR A 68 1.201 3.053 8.269 1.00 0.00 H new ATOM 0 HD2 TYR A 68 4.920 1.610 9.765 1.00 0.00 H new ATOM 0 HE1 TYR A 68 0.412 0.745 8.000 1.00 0.00 H new ATOM 0 HE2 TYR A 68 4.132 -0.700 9.501 1.00 0.00 H new ATOM 0 HH TYR A 68 2.478 -2.031 8.891 1.00 0.00 H new