USER MOD reduce.3.24.130724 H: found=0, std=0, add=625, rem=0, adj=24 USER MOD reduce.3.24.130724 removed 625 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 19 TYR OH : rot 10:sc= 0.958 USER MOD Set 1.2: A 49 SER OG : rot 27:sc= 0.343! USER MOD Single : A 10 LYS NZ :NH3+ -165:sc= -0.0228 (180deg=-0.234) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ -179:sc= 0.44 (180deg=0.436) USER MOD Single : A 16 MET CE :methyl -179:sc= -0.178 (180deg=-0.189) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 100:sc= -0.564 USER MOD Single : A 24 GLN : amide:sc= -0.405 X(o=-0.4,f=0) USER MOD Single : A 25 THR OG1 : rot 90:sc= 1.28 USER MOD Single : A 30 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 38 SER OG : rot 86:sc= 1.05 USER MOD Single : A 40 ASN : amide:sc= 0.569 K(o=0.57,f=-3.5!) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 63:sc= 0.453 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ -149:sc= 0.636 (180deg=-0.387) USER MOD Single : A 53 LYS NZ :NH3+ -163:sc= 0.919 (180deg=0.195) USER MOD Single : A 54 THR OG1 : rot 14:sc= 0.887 USER MOD Single : A 55 MET CE :methyl -156:sc= -0.866 (180deg=-2.06) USER MOD Single : A 56 SER OG : rot -63:sc= -0.0466 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0078) USER MOD Single : A 66 MET CE :methyl -170:sc= -1.09 (180deg=-1.43) USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 71 LYS NZ :NH3+ 169:sc= 0.297 (180deg=0.0283) USER MOD Single : A 74 TYR OH : rot 180:sc= 0 USER MOD Single : A 78 MET CE :methyl -149:sc= -0.615 (180deg=-1.81!) USER MOD Single : A 79 LYS NZ :NH3+ 160:sc= -1.84! (180deg=-2.74!) USER MOD Single : A 80 THR OG1 : rot 180:sc= 0 USER MOD Single : A 81 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 104 N PRO A 9 0.625 17.691 6.471 1.00 31.00 N ATOM 105 CA PRO A 9 0.372 18.033 5.072 1.00 5.41 C ATOM 106 C PRO A 9 0.056 16.782 4.265 1.00 41.24 C ATOM 107 O PRO A 9 0.942 15.950 4.014 1.00 25.11 O ATOM 108 CB PRO A 9 1.699 18.643 4.597 1.00 24.33 C ATOM 109 CG PRO A 9 2.413 19.034 5.843 1.00 65.42 C ATOM 110 CD PRO A 9 1.987 18.048 6.888 1.00 31.12 C ATOM 0 HA PRO A 9 -0.476 18.707 4.952 1.00 5.41 H new ATOM 0 HB2 PRO A 9 2.279 17.924 4.019 1.00 24.33 H new ATOM 0 HB3 PRO A 9 1.528 19.506 3.953 1.00 24.33 H new ATOM 0 HG2 PRO A 9 3.493 19.008 5.699 1.00 65.42 H new ATOM 0 HG3 PRO A 9 2.155 20.051 6.138 1.00 65.42 H new ATOM 0 HD2 PRO A 9 2.643 17.178 6.912 1.00 31.12 H new ATOM 0 HD3 PRO A 9 2.002 18.486 7.886 1.00 31.12 H new ATOM 118 N LYS A 10 -1.200 16.636 3.878 1.00 62.10 N ATOM 119 CA LYS A 10 -1.633 15.457 3.155 1.00 61.04 C ATOM 120 C LYS A 10 -1.209 15.515 1.702 1.00 34.23 C ATOM 121 O LYS A 10 -1.984 15.885 0.817 1.00 71.54 O ATOM 122 CB LYS A 10 -3.145 15.258 3.283 1.00 15.41 C ATOM 123 CG LYS A 10 -3.631 15.204 4.729 1.00 35.11 C ATOM 124 CD LYS A 10 -2.913 14.120 5.534 1.00 71.05 C ATOM 125 CE LYS A 10 -3.321 12.719 5.097 1.00 32.21 C ATOM 126 NZ LYS A 10 -4.747 12.440 5.397 1.00 31.14 N ATOM 0 H LYS A 10 -1.936 17.320 4.053 1.00 62.10 H new ATOM 0 HA LYS A 10 -1.143 14.594 3.606 1.00 61.04 H new ATOM 0 HB2 LYS A 10 -3.656 16.071 2.766 1.00 15.41 H new ATOM 0 HB3 LYS A 10 -3.426 14.333 2.779 1.00 15.41 H new ATOM 0 HG2 LYS A 10 -3.471 16.173 5.202 1.00 35.11 H new ATOM 0 HG3 LYS A 10 -4.705 15.016 4.744 1.00 35.11 H new ATOM 0 HD2 LYS A 10 -1.835 14.236 5.418 1.00 71.05 H new ATOM 0 HD3 LYS A 10 -3.135 14.248 6.593 1.00 71.05 H new ATOM 0 HE2 LYS A 10 -3.146 12.607 4.027 1.00 32.21 H new ATOM 0 HE3 LYS A 10 -2.693 11.984 5.601 1.00 32.21 H new ATOM 0 HZ1 LYS A 10 -4.923 11.418 5.326 1.00 31.14 H new ATOM 0 HZ2 LYS A 10 -4.969 12.763 6.360 1.00 31.14 H new ATOM 0 HZ3 LYS A 10 -5.350 12.944 4.716 1.00 31.14 H new ATOM 140 N LYS A 11 0.035 15.178 1.478 1.00 43.32 N ATOM 141 CA LYS A 11 0.609 15.153 0.160 1.00 64.32 C ATOM 142 C LYS A 11 0.747 13.712 -0.298 1.00 31.14 C ATOM 143 O LYS A 11 1.605 12.993 0.192 1.00 20.21 O ATOM 144 CB LYS A 11 1.990 15.818 0.188 1.00 33.05 C ATOM 145 CG LYS A 11 2.704 15.837 -1.157 1.00 2.05 C ATOM 146 CD LYS A 11 4.184 16.169 -0.997 1.00 4.33 C ATOM 147 CE LYS A 11 4.396 17.542 -0.377 1.00 15.12 C ATOM 148 NZ LYS A 11 5.832 17.812 -0.111 1.00 14.43 N ATOM 0 H LYS A 11 0.685 14.910 2.217 1.00 43.32 H new ATOM 0 HA LYS A 11 -0.037 15.696 -0.530 1.00 64.32 H new ATOM 0 HB2 LYS A 11 1.880 16.843 0.542 1.00 33.05 H new ATOM 0 HB3 LYS A 11 2.617 15.297 0.912 1.00 33.05 H new ATOM 0 HG2 LYS A 11 2.598 14.866 -1.641 1.00 2.05 H new ATOM 0 HG3 LYS A 11 2.233 16.572 -1.810 1.00 2.05 H new ATOM 0 HD2 LYS A 11 4.660 15.412 -0.373 1.00 4.33 H new ATOM 0 HD3 LYS A 11 4.671 16.132 -1.971 1.00 4.33 H new ATOM 0 HE2 LYS A 11 4.000 18.307 -1.045 1.00 15.12 H new ATOM 0 HE3 LYS A 11 3.835 17.610 0.555 1.00 15.12 H new ATOM 0 HZ1 LYS A 11 5.935 18.757 0.311 1.00 14.43 H new ATOM 0 HZ2 LYS A 11 6.204 17.097 0.546 1.00 14.43 H new ATOM 0 HZ3 LYS A 11 6.364 17.772 -1.004 1.00 14.43 H new ATOM 162 N PRO A 12 -0.112 13.253 -1.205 1.00 21.32 N ATOM 163 CA PRO A 12 -0.040 11.892 -1.722 1.00 71.13 C ATOM 164 C PRO A 12 1.157 11.712 -2.647 1.00 21.21 C ATOM 165 O PRO A 12 1.275 12.394 -3.667 1.00 74.13 O ATOM 166 CB PRO A 12 -1.354 11.724 -2.510 1.00 71.34 C ATOM 167 CG PRO A 12 -2.189 12.903 -2.133 1.00 23.14 C ATOM 168 CD PRO A 12 -1.227 13.996 -1.791 1.00 3.02 C ATOM 0 HA PRO A 12 0.081 11.156 -0.927 1.00 71.13 H new ATOM 0 HB2 PRO A 12 -1.169 11.700 -3.584 1.00 71.34 H new ATOM 0 HB3 PRO A 12 -1.852 10.790 -2.251 1.00 71.34 H new ATOM 0 HG2 PRO A 12 -2.840 13.199 -2.956 1.00 23.14 H new ATOM 0 HG3 PRO A 12 -2.833 12.670 -1.285 1.00 23.14 H new ATOM 0 HD2 PRO A 12 -0.922 14.560 -2.672 1.00 3.02 H new ATOM 0 HD3 PRO A 12 -1.655 14.710 -1.087 1.00 3.02 H new ATOM 176 N ARG A 13 2.049 10.805 -2.280 1.00 62.13 N ATOM 177 CA ARG A 13 3.220 10.527 -3.091 1.00 62.21 C ATOM 178 C ARG A 13 3.709 9.089 -2.876 1.00 10.21 C ATOM 179 O ARG A 13 3.856 8.329 -3.823 1.00 13.24 O ATOM 180 CB ARG A 13 4.363 11.572 -2.851 1.00 70.44 C ATOM 181 CG ARG A 13 5.111 11.469 -1.508 1.00 72.44 C ATOM 182 CD ARG A 13 4.229 11.812 -0.319 1.00 53.11 C ATOM 183 NE ARG A 13 4.882 11.504 0.956 1.00 73.21 N ATOM 184 CZ ARG A 13 4.298 11.623 2.156 1.00 23.41 C ATOM 185 NH1 ARG A 13 3.054 12.067 2.254 1.00 52.25 N ATOM 186 NH2 ARG A 13 4.968 11.291 3.257 1.00 11.30 N ATOM 0 H ARG A 13 1.983 10.250 -1.427 1.00 62.13 H new ATOM 0 HA ARG A 13 2.924 10.624 -4.136 1.00 62.21 H new ATOM 0 HB2 ARG A 13 5.091 11.474 -3.656 1.00 70.44 H new ATOM 0 HB3 ARG A 13 3.935 12.571 -2.928 1.00 70.44 H new ATOM 0 HG2 ARG A 13 5.498 10.457 -1.389 1.00 72.44 H new ATOM 0 HG3 ARG A 13 5.971 12.139 -1.523 1.00 72.44 H new ATOM 0 HD2 ARG A 13 3.975 12.872 -0.350 1.00 53.11 H new ATOM 0 HD3 ARG A 13 3.293 11.258 -0.390 1.00 53.11 H new ATOM 0 HE ARG A 13 5.848 11.176 0.928 1.00 73.21 H new ATOM 0 HH11 ARG A 13 2.535 12.320 1.413 1.00 52.25 H new ATOM 0 HH12 ARG A 13 2.615 12.155 3.170 1.00 52.25 H new ATOM 0 HH21 ARG A 13 5.925 10.946 3.187 1.00 11.30 H new ATOM 0 HH22 ARG A 13 4.524 11.381 4.171 1.00 11.30 H new ATOM 200 N GLY A 14 4.032 8.766 -1.642 1.00 73.14 N ATOM 201 CA GLY A 14 4.468 7.422 -1.330 1.00 1.30 C ATOM 202 C GLY A 14 3.436 6.353 -1.713 1.00 43.43 C ATOM 203 O GLY A 14 2.479 6.108 -0.972 1.00 62.33 O ATOM 0 H GLY A 14 4.002 9.406 -0.848 1.00 73.14 H new ATOM 0 HA2 GLY A 14 5.404 7.219 -1.851 1.00 1.30 H new ATOM 0 HA3 GLY A 14 4.676 7.352 -0.262 1.00 1.30 H new ATOM 207 N LYS A 15 3.622 5.742 -2.890 1.00 54.30 N ATOM 208 CA LYS A 15 2.767 4.642 -3.335 1.00 52.11 C ATOM 209 C LYS A 15 3.208 3.376 -2.606 1.00 42.21 C ATOM 210 O LYS A 15 4.092 3.456 -1.750 1.00 10.44 O ATOM 211 CB LYS A 15 2.822 4.501 -4.874 1.00 11.14 C ATOM 212 CG LYS A 15 4.218 4.337 -5.470 1.00 0.42 C ATOM 213 CD LYS A 15 4.650 2.888 -5.475 1.00 73.20 C ATOM 214 CE LYS A 15 6.001 2.704 -6.128 1.00 40.34 C ATOM 215 NZ LYS A 15 6.368 1.274 -6.209 1.00 55.23 N ATOM 0 H LYS A 15 4.358 5.993 -3.549 1.00 54.30 H new ATOM 0 HA LYS A 15 1.723 4.836 -3.090 1.00 52.11 H new ATOM 0 HB2 LYS A 15 2.219 3.641 -5.164 1.00 11.14 H new ATOM 0 HB3 LYS A 15 2.357 5.381 -5.319 1.00 11.14 H new ATOM 0 HG2 LYS A 15 4.228 4.725 -6.489 1.00 0.42 H new ATOM 0 HG3 LYS A 15 4.932 4.929 -4.897 1.00 0.42 H new ATOM 0 HD2 LYS A 15 4.689 2.517 -4.451 1.00 73.20 H new ATOM 0 HD3 LYS A 15 3.907 2.290 -6.003 1.00 73.20 H new ATOM 0 HE2 LYS A 15 5.985 3.135 -7.129 1.00 40.34 H new ATOM 0 HE3 LYS A 15 6.758 3.244 -5.560 1.00 40.34 H new ATOM 0 HZ1 LYS A 15 7.307 1.181 -6.646 1.00 55.23 H new ATOM 0 HZ2 LYS A 15 6.389 0.866 -5.252 1.00 55.23 H new ATOM 0 HZ3 LYS A 15 5.666 0.768 -6.786 1.00 55.23 H new ATOM 229 N MET A 16 2.648 2.188 -2.908 1.00 53.20 N ATOM 230 CA MET A 16 2.939 0.970 -2.164 1.00 52.33 C ATOM 231 C MET A 16 4.133 0.204 -2.732 1.00 32.03 C ATOM 232 O MET A 16 4.424 0.264 -3.929 1.00 44.02 O ATOM 233 CB MET A 16 1.713 0.056 -2.206 1.00 44.40 C ATOM 234 CG MET A 16 0.444 0.686 -1.672 1.00 12.52 C ATOM 235 SD MET A 16 -1.050 -0.180 -2.219 1.00 11.23 S ATOM 236 CE MET A 16 -0.773 -1.819 -1.557 1.00 44.50 C ATOM 0 H MET A 16 1.986 2.057 -3.673 1.00 53.20 H new ATOM 0 HA MET A 16 3.185 1.264 -1.144 1.00 52.33 H new ATOM 0 HB2 MET A 16 1.543 -0.257 -3.236 1.00 44.40 H new ATOM 0 HB3 MET A 16 1.927 -0.845 -1.631 1.00 44.40 H new ATOM 0 HG2 MET A 16 0.477 0.692 -0.583 1.00 12.52 H new ATOM 0 HG3 MET A 16 0.395 1.726 -1.996 1.00 12.52 H new ATOM 0 HE1 MET A 16 -1.605 -2.468 -1.831 1.00 44.50 H new ATOM 0 HE2 MET A 16 0.153 -2.224 -1.965 1.00 44.50 H new ATOM 0 HE3 MET A 16 -0.698 -1.765 -0.471 1.00 44.50 H new ATOM 246 N SER A 17 4.807 -0.520 -1.856 1.00 72.42 N ATOM 247 CA SER A 17 5.895 -1.400 -2.247 1.00 70.33 C ATOM 248 C SER A 17 5.333 -2.779 -2.573 1.00 33.42 C ATOM 249 O SER A 17 4.178 -3.072 -2.240 1.00 32.45 O ATOM 250 CB SER A 17 6.898 -1.507 -1.100 1.00 31.11 C ATOM 251 OG SER A 17 7.133 -0.236 -0.516 1.00 33.23 O ATOM 0 H SER A 17 4.616 -0.515 -0.854 1.00 72.42 H new ATOM 0 HA SER A 17 6.398 -0.997 -3.126 1.00 70.33 H new ATOM 0 HB2 SER A 17 6.520 -2.195 -0.344 1.00 31.11 H new ATOM 0 HB3 SER A 17 7.836 -1.922 -1.469 1.00 31.11 H new ATOM 0 HG SER A 17 7.777 -0.327 0.217 1.00 33.23 H new ATOM 257 N SER A 18 6.124 -3.622 -3.226 1.00 10.32 N ATOM 258 CA SER A 18 5.743 -4.972 -3.595 1.00 52.13 C ATOM 259 C SER A 18 5.194 -5.767 -2.406 1.00 23.54 C ATOM 260 O SER A 18 4.209 -6.482 -2.548 1.00 61.03 O ATOM 261 CB SER A 18 6.955 -5.678 -4.182 1.00 43.34 C ATOM 262 OG SER A 18 7.590 -4.853 -5.143 1.00 72.15 O ATOM 0 H SER A 18 7.070 -3.376 -3.519 1.00 10.32 H new ATOM 0 HA SER A 18 4.942 -4.912 -4.331 1.00 52.13 H new ATOM 0 HB2 SER A 18 7.658 -5.929 -3.387 1.00 43.34 H new ATOM 0 HB3 SER A 18 6.649 -6.616 -4.644 1.00 43.34 H new ATOM 0 HG SER A 18 8.369 -4.419 -4.737 1.00 72.15 H new ATOM 268 N TYR A 19 5.843 -5.653 -1.244 1.00 31.25 N ATOM 269 CA TYR A 19 5.381 -6.347 -0.041 1.00 43.23 C ATOM 270 C TYR A 19 3.945 -5.961 0.297 1.00 21.34 C ATOM 271 O TYR A 19 3.136 -6.810 0.663 1.00 4.23 O ATOM 272 CB TYR A 19 6.305 -6.059 1.151 1.00 41.54 C ATOM 273 CG TYR A 19 5.828 -6.682 2.448 1.00 2.20 C ATOM 274 CD1 TYR A 19 6.043 -8.030 2.718 1.00 21.21 C ATOM 275 CD2 TYR A 19 5.157 -5.924 3.398 1.00 62.11 C ATOM 276 CE1 TYR A 19 5.599 -8.599 3.898 1.00 31.11 C ATOM 277 CE2 TYR A 19 4.712 -6.485 4.577 1.00 52.31 C ATOM 278 CZ TYR A 19 4.934 -7.821 4.824 1.00 61.01 C ATOM 279 OH TYR A 19 4.488 -8.380 6.000 1.00 31.24 O ATOM 0 H TYR A 19 6.684 -5.091 -1.112 1.00 31.25 H new ATOM 0 HA TYR A 19 5.409 -7.417 -0.247 1.00 43.23 H new ATOM 0 HB2 TYR A 19 7.304 -6.430 0.924 1.00 41.54 H new ATOM 0 HB3 TYR A 19 6.388 -4.980 1.284 1.00 41.54 H new ATOM 0 HD1 TYR A 19 6.564 -8.641 1.996 1.00 21.21 H new ATOM 0 HD2 TYR A 19 4.980 -4.875 3.210 1.00 62.11 H new ATOM 0 HE1 TYR A 19 5.772 -9.647 4.094 1.00 31.11 H new ATOM 0 HE2 TYR A 19 4.192 -5.879 5.303 1.00 52.31 H new ATOM 0 HH TYR A 19 4.857 -9.283 6.094 1.00 31.24 H new ATOM 289 N ALA A 20 3.630 -4.681 0.161 1.00 35.14 N ATOM 290 CA ALA A 20 2.285 -4.203 0.422 1.00 13.20 C ATOM 291 C ALA A 20 1.313 -4.851 -0.557 1.00 21.14 C ATOM 292 O ALA A 20 0.241 -5.319 -0.169 1.00 61.24 O ATOM 293 CB ALA A 20 2.233 -2.689 0.322 1.00 75.14 C ATOM 0 H ALA A 20 4.288 -3.958 -0.128 1.00 35.14 H new ATOM 0 HA ALA A 20 1.994 -4.480 1.435 1.00 13.20 H new ATOM 0 HB1 ALA A 20 1.218 -2.346 0.520 1.00 75.14 H new ATOM 0 HB2 ALA A 20 2.913 -2.252 1.054 1.00 75.14 H new ATOM 0 HB3 ALA A 20 2.531 -2.380 -0.680 1.00 75.14 H new ATOM 299 N PHE A 21 1.697 -4.873 -1.835 1.00 5.22 N ATOM 300 CA PHE A 21 0.912 -5.554 -2.862 1.00 41.41 C ATOM 301 C PHE A 21 0.799 -7.043 -2.573 1.00 73.55 C ATOM 302 O PHE A 21 -0.174 -7.687 -2.948 1.00 51.21 O ATOM 303 CB PHE A 21 1.519 -5.337 -4.248 1.00 43.21 C ATOM 304 CG PHE A 21 1.079 -4.066 -4.897 1.00 71.20 C ATOM 305 CD1 PHE A 21 1.765 -2.885 -4.684 1.00 31.03 C ATOM 306 CD2 PHE A 21 -0.031 -4.053 -5.721 1.00 4.44 C ATOM 307 CE1 PHE A 21 1.347 -1.714 -5.283 1.00 64.13 C ATOM 308 CE2 PHE A 21 -0.451 -2.890 -6.322 1.00 44.13 C ATOM 309 CZ PHE A 21 0.237 -1.720 -6.103 1.00 52.53 C ATOM 0 H PHE A 21 2.546 -4.427 -2.181 1.00 5.22 H new ATOM 0 HA PHE A 21 -0.089 -5.122 -2.846 1.00 41.41 H new ATOM 0 HB2 PHE A 21 2.606 -5.336 -4.164 1.00 43.21 H new ATOM 0 HB3 PHE A 21 1.250 -6.176 -4.890 1.00 43.21 H new ATOM 0 HD1 PHE A 21 2.635 -2.879 -4.044 1.00 31.03 H new ATOM 0 HD2 PHE A 21 -0.576 -4.969 -5.895 1.00 4.44 H new ATOM 0 HE1 PHE A 21 1.887 -0.795 -5.110 1.00 64.13 H new ATOM 0 HE2 PHE A 21 -1.319 -2.895 -6.964 1.00 44.13 H new ATOM 0 HZ PHE A 21 -0.091 -0.805 -6.573 1.00 52.53 H new ATOM 319 N PHE A 22 1.789 -7.585 -1.912 1.00 23.32 N ATOM 320 CA PHE A 22 1.777 -8.981 -1.556 1.00 1.03 C ATOM 321 C PHE A 22 0.726 -9.242 -0.482 1.00 24.13 C ATOM 322 O PHE A 22 -0.027 -10.209 -0.564 1.00 63.14 O ATOM 323 CB PHE A 22 3.155 -9.421 -1.082 1.00 54.10 C ATOM 324 CG PHE A 22 3.233 -10.872 -0.751 1.00 13.04 C ATOM 325 CD1 PHE A 22 3.098 -11.825 -1.743 1.00 52.30 C ATOM 326 CD2 PHE A 22 3.441 -11.285 0.546 1.00 34.50 C ATOM 327 CE1 PHE A 22 3.169 -13.164 -1.444 1.00 13.31 C ATOM 328 CE2 PHE A 22 3.514 -12.622 0.848 1.00 64.34 C ATOM 329 CZ PHE A 22 3.379 -13.563 -0.149 1.00 73.12 C ATOM 0 H PHE A 22 2.619 -7.077 -1.607 1.00 23.32 H new ATOM 0 HA PHE A 22 1.519 -9.566 -2.439 1.00 1.03 H new ATOM 0 HB2 PHE A 22 3.887 -9.193 -1.857 1.00 54.10 H new ATOM 0 HB3 PHE A 22 3.431 -8.840 -0.202 1.00 54.10 H new ATOM 0 HD1 PHE A 22 2.935 -11.514 -2.764 1.00 52.30 H new ATOM 0 HD2 PHE A 22 3.547 -10.551 1.332 1.00 34.50 H new ATOM 0 HE1 PHE A 22 3.060 -13.900 -2.227 1.00 13.31 H new ATOM 0 HE2 PHE A 22 3.677 -12.937 1.868 1.00 64.34 H new ATOM 0 HZ PHE A 22 3.439 -14.615 0.089 1.00 73.12 H new ATOM 339 N VAL A 23 0.662 -8.356 0.507 1.00 73.43 N ATOM 340 CA VAL A 23 -0.316 -8.463 1.595 1.00 62.23 C ATOM 341 C VAL A 23 -1.755 -8.479 1.047 1.00 42.23 C ATOM 342 O VAL A 23 -2.660 -9.060 1.654 1.00 72.43 O ATOM 343 CB VAL A 23 -0.159 -7.297 2.610 1.00 72.43 C ATOM 344 CG1 VAL A 23 -1.175 -7.411 3.735 1.00 0.24 C ATOM 345 CG2 VAL A 23 1.252 -7.266 3.175 1.00 12.44 C ATOM 0 H VAL A 23 1.280 -7.548 0.581 1.00 73.43 H new ATOM 0 HA VAL A 23 -0.123 -9.404 2.110 1.00 62.23 H new ATOM 0 HB VAL A 23 -0.343 -6.363 2.078 1.00 72.43 H new ATOM 0 HG11 VAL A 23 -1.042 -6.582 4.431 1.00 0.24 H new ATOM 0 HG12 VAL A 23 -2.182 -7.379 3.320 1.00 0.24 H new ATOM 0 HG13 VAL A 23 -1.030 -8.354 4.262 1.00 0.24 H new ATOM 0 HG21 VAL A 23 1.342 -6.443 3.884 1.00 12.44 H new ATOM 0 HG22 VAL A 23 1.461 -8.207 3.684 1.00 12.44 H new ATOM 0 HG23 VAL A 23 1.966 -7.126 2.363 1.00 12.44 H new ATOM 355 N GLN A 24 -1.945 -7.878 -0.119 1.00 2.25 N ATOM 356 CA GLN A 24 -3.278 -7.856 -0.702 1.00 15.42 C ATOM 357 C GLN A 24 -3.461 -9.049 -1.648 1.00 54.14 C ATOM 358 O GLN A 24 -4.481 -9.730 -1.608 1.00 21.03 O ATOM 359 CB GLN A 24 -3.582 -6.528 -1.432 1.00 53.44 C ATOM 360 CG GLN A 24 -2.720 -6.272 -2.654 1.00 52.22 C ATOM 361 CD GLN A 24 -3.243 -5.169 -3.553 1.00 63.11 C ATOM 362 OE1 GLN A 24 -3.052 -5.207 -4.765 1.00 14.21 O ATOM 363 NE2 GLN A 24 -3.893 -4.182 -2.976 1.00 24.22 N ATOM 0 H GLN A 24 -1.219 -7.413 -0.665 1.00 2.25 H new ATOM 0 HA GLN A 24 -3.992 -7.935 0.118 1.00 15.42 H new ATOM 0 HB2 GLN A 24 -4.629 -6.525 -1.734 1.00 53.44 H new ATOM 0 HB3 GLN A 24 -3.451 -5.704 -0.731 1.00 53.44 H new ATOM 0 HG2 GLN A 24 -1.712 -6.015 -2.328 1.00 52.22 H new ATOM 0 HG3 GLN A 24 -2.643 -7.193 -3.232 1.00 52.22 H new ATOM 0 HE21 GLN A 24 -4.032 -4.185 -1.966 1.00 24.22 H new ATOM 0 HE22 GLN A 24 -4.258 -3.414 -3.539 1.00 24.22 H new ATOM 372 N THR A 25 -2.451 -9.307 -2.483 1.00 24.25 N ATOM 373 CA THR A 25 -2.495 -10.391 -3.462 1.00 5.50 C ATOM 374 C THR A 25 -2.500 -11.771 -2.768 1.00 2.31 C ATOM 375 O THR A 25 -2.886 -12.777 -3.364 1.00 2.43 O ATOM 376 CB THR A 25 -1.290 -10.299 -4.429 1.00 60.31 C ATOM 377 OG1 THR A 25 -1.239 -8.989 -5.015 1.00 63.43 O ATOM 378 CG2 THR A 25 -1.385 -11.335 -5.540 1.00 43.40 C ATOM 0 H THR A 25 -1.583 -8.771 -2.498 1.00 24.25 H new ATOM 0 HA THR A 25 -3.420 -10.285 -4.030 1.00 5.50 H new ATOM 0 HB THR A 25 -0.385 -10.492 -3.853 1.00 60.31 H new ATOM 0 HG1 THR A 25 -0.693 -8.400 -4.453 1.00 63.43 H new ATOM 0 HG21 THR A 25 -0.522 -11.241 -6.200 1.00 43.40 H new ATOM 0 HG22 THR A 25 -1.402 -12.334 -5.105 1.00 43.40 H new ATOM 0 HG23 THR A 25 -2.299 -11.173 -6.112 1.00 43.40 H new ATOM 386 N CYS A 26 -2.124 -11.796 -1.501 1.00 11.01 N ATOM 387 CA CYS A 26 -2.098 -13.031 -0.730 1.00 62.34 C ATOM 388 C CYS A 26 -3.410 -13.185 0.003 1.00 51.24 C ATOM 389 O CYS A 26 -3.968 -14.282 0.101 1.00 53.50 O ATOM 390 CB CYS A 26 -0.929 -12.989 0.271 1.00 20.33 C ATOM 391 SG CYS A 26 -0.857 -14.383 1.444 1.00 64.03 S ATOM 0 H CYS A 26 -1.830 -10.970 -0.980 1.00 11.01 H new ATOM 0 HA CYS A 26 -1.958 -13.882 -1.397 1.00 62.34 H new ATOM 0 HB2 CYS A 26 0.006 -12.958 -0.289 1.00 20.33 H new ATOM 0 HB3 CYS A 26 -0.992 -12.061 0.839 1.00 20.33 H new ATOM 396 N ARG A 27 -3.910 -12.061 0.501 1.00 44.01 N ATOM 397 CA ARG A 27 -5.172 -12.015 1.204 1.00 72.13 C ATOM 398 C ARG A 27 -6.296 -12.330 0.242 1.00 12.24 C ATOM 399 O ARG A 27 -7.321 -12.899 0.629 1.00 43.21 O ATOM 400 CB ARG A 27 -5.366 -10.629 1.803 1.00 31.12 C ATOM 401 CG ARG A 27 -6.553 -10.504 2.730 1.00 51.45 C ATOM 402 CD ARG A 27 -6.589 -9.130 3.369 1.00 73.32 C ATOM 403 NE ARG A 27 -5.296 -8.782 3.957 1.00 61.43 N ATOM 404 CZ ARG A 27 -5.029 -8.799 5.260 1.00 51.40 C ATOM 405 NH1 ARG A 27 -5.983 -9.124 6.138 1.00 23.25 N ATOM 406 NH2 ARG A 27 -3.808 -8.487 5.684 1.00 31.11 N ATOM 0 H ARG A 27 -3.445 -11.156 0.425 1.00 44.01 H new ATOM 0 HA ARG A 27 -5.175 -12.753 2.006 1.00 72.13 H new ATOM 0 HB2 ARG A 27 -4.464 -10.355 2.350 1.00 31.12 H new ATOM 0 HB3 ARG A 27 -5.478 -9.910 0.992 1.00 31.12 H new ATOM 0 HG2 ARG A 27 -7.475 -10.677 2.175 1.00 51.45 H new ATOM 0 HG3 ARG A 27 -6.499 -11.270 3.504 1.00 51.45 H new ATOM 0 HD2 ARG A 27 -6.862 -8.386 2.621 1.00 73.32 H new ATOM 0 HD3 ARG A 27 -7.360 -9.105 4.140 1.00 73.32 H new ATOM 0 HE ARG A 27 -4.546 -8.507 3.323 1.00 61.43 H new ATOM 0 HH11 ARG A 27 -6.919 -9.360 5.810 1.00 23.25 H new ATOM 0 HH12 ARG A 27 -5.775 -9.136 7.136 1.00 23.25 H new ATOM 0 HH21 ARG A 27 -3.083 -8.237 5.012 1.00 31.11 H new ATOM 0 HH22 ARG A 27 -3.596 -8.498 6.682 1.00 31.11 H new ATOM 420 N GLU A 28 -6.083 -11.962 -1.016 1.00 31.53 N ATOM 421 CA GLU A 28 -7.037 -12.206 -2.066 1.00 21.22 C ATOM 422 C GLU A 28 -7.364 -13.685 -2.162 1.00 23.30 C ATOM 423 O GLU A 28 -8.480 -14.085 -1.843 1.00 20.22 O ATOM 424 CB GLU A 28 -6.512 -11.682 -3.402 1.00 21.41 C ATOM 425 CG GLU A 28 -7.470 -11.886 -4.558 1.00 61.15 C ATOM 426 CD GLU A 28 -6.981 -11.250 -5.829 1.00 34.33 C ATOM 427 OE1 GLU A 28 -6.020 -11.773 -6.433 1.00 55.24 O ATOM 428 OE2 GLU A 28 -7.540 -10.215 -6.231 1.00 64.14 O ATOM 0 H GLU A 28 -5.237 -11.485 -1.327 1.00 31.53 H new ATOM 0 HA GLU A 28 -7.955 -11.670 -1.824 1.00 21.22 H new ATOM 0 HB2 GLU A 28 -6.296 -10.618 -3.305 1.00 21.41 H new ATOM 0 HB3 GLU A 28 -5.569 -12.179 -3.631 1.00 21.41 H new ATOM 0 HG2 GLU A 28 -7.614 -12.954 -4.722 1.00 61.15 H new ATOM 0 HG3 GLU A 28 -8.443 -11.469 -4.298 1.00 61.15 H new ATOM 435 N GLU A 29 -6.401 -14.501 -2.635 1.00 13.02 N ATOM 436 CA GLU A 29 -6.540 -15.958 -2.754 1.00 24.24 C ATOM 437 C GLU A 29 -7.215 -16.569 -1.530 1.00 73.33 C ATOM 438 O GLU A 29 -8.072 -17.437 -1.658 1.00 63.32 O ATOM 439 CB GLU A 29 -5.155 -16.591 -2.902 1.00 74.41 C ATOM 440 CG GLU A 29 -4.304 -16.008 -4.016 1.00 60.24 C ATOM 441 CD GLU A 29 -2.886 -16.548 -3.997 1.00 62.21 C ATOM 442 OE1 GLU A 29 -2.652 -17.645 -4.546 1.00 43.31 O ATOM 443 OE2 GLU A 29 -1.993 -15.876 -3.436 1.00 31.50 O ATOM 0 H GLU A 29 -5.493 -14.157 -2.948 1.00 13.02 H new ATOM 0 HA GLU A 29 -7.160 -16.156 -3.629 1.00 24.24 H new ATOM 0 HB2 GLU A 29 -4.619 -16.482 -1.959 1.00 74.41 H new ATOM 0 HB3 GLU A 29 -5.276 -17.660 -3.078 1.00 74.41 H new ATOM 0 HG2 GLU A 29 -4.764 -16.234 -4.978 1.00 60.24 H new ATOM 0 HG3 GLU A 29 -4.279 -14.922 -3.921 1.00 60.24 H new ATOM 450 N HIS A 30 -6.820 -16.112 -0.342 1.00 31.30 N ATOM 451 CA HIS A 30 -7.373 -16.641 0.900 1.00 12.25 C ATOM 452 C HIS A 30 -8.882 -16.425 0.956 1.00 75.12 C ATOM 453 O HIS A 30 -9.622 -17.307 1.373 1.00 2.53 O ATOM 454 CB HIS A 30 -6.692 -16.009 2.120 1.00 4.14 C ATOM 455 CG HIS A 30 -7.074 -16.651 3.428 1.00 53.13 C ATOM 456 ND1 HIS A 30 -6.409 -17.733 3.959 1.00 12.23 N ATOM 457 CD2 HIS A 30 -8.057 -16.352 4.310 1.00 62.42 C ATOM 458 CE1 HIS A 30 -6.965 -18.071 5.104 1.00 64.23 C ATOM 459 NE2 HIS A 30 -7.967 -17.249 5.342 1.00 23.10 N ATOM 0 H HIS A 30 -6.122 -15.379 -0.216 1.00 31.30 H new ATOM 0 HA HIS A 30 -7.179 -17.713 0.922 1.00 12.25 H new ATOM 0 HB2 HIS A 30 -5.611 -16.074 1.996 1.00 4.14 H new ATOM 0 HB3 HIS A 30 -6.945 -14.950 2.158 1.00 4.14 H new ATOM 0 HD2 HIS A 30 -8.779 -15.554 4.217 1.00 62.42 H new ATOM 0 HE1 HIS A 30 -6.652 -18.885 5.741 1.00 64.23 H new ATOM 0 HE2 HIS A 30 -8.576 -17.276 6.160 1.00 23.10 H new ATOM 468 N LYS A 31 -9.328 -15.255 0.524 1.00 45.22 N ATOM 469 CA LYS A 31 -10.753 -14.948 0.483 1.00 41.53 C ATOM 470 C LYS A 31 -11.418 -15.735 -0.638 1.00 2.01 C ATOM 471 O LYS A 31 -12.555 -16.191 -0.507 1.00 74.04 O ATOM 472 CB LYS A 31 -10.979 -13.447 0.281 1.00 71.22 C ATOM 473 CG LYS A 31 -10.528 -12.588 1.452 1.00 54.13 C ATOM 474 CD LYS A 31 -10.707 -11.108 1.152 1.00 25.21 C ATOM 475 CE LYS A 31 -10.362 -10.250 2.358 1.00 23.33 C ATOM 476 NZ LYS A 31 -10.458 -8.803 2.054 1.00 42.12 N ATOM 0 H LYS A 31 -8.724 -14.501 0.196 1.00 45.22 H new ATOM 0 HA LYS A 31 -11.198 -15.235 1.436 1.00 41.53 H new ATOM 0 HB2 LYS A 31 -10.448 -13.128 -0.616 1.00 71.22 H new ATOM 0 HB3 LYS A 31 -12.040 -13.271 0.102 1.00 71.22 H new ATOM 0 HG2 LYS A 31 -11.100 -12.853 2.342 1.00 54.13 H new ATOM 0 HG3 LYS A 31 -9.481 -12.792 1.674 1.00 54.13 H new ATOM 0 HD2 LYS A 31 -10.073 -10.827 0.311 1.00 25.21 H new ATOM 0 HD3 LYS A 31 -11.738 -10.918 0.852 1.00 25.21 H new ATOM 0 HE2 LYS A 31 -11.035 -10.493 3.181 1.00 23.33 H new ATOM 0 HE3 LYS A 31 -9.351 -10.484 2.693 1.00 23.33 H new ATOM 0 HZ1 LYS A 31 -10.215 -8.253 2.903 1.00 42.12 H new ATOM 0 HZ2 LYS A 31 -9.798 -8.565 1.286 1.00 42.12 H new ATOM 0 HZ3 LYS A 31 -11.429 -8.574 1.759 1.00 42.12 H new ATOM 490 N LYS A 32 -10.698 -15.885 -1.743 1.00 40.23 N ATOM 491 CA LYS A 32 -11.172 -16.657 -2.890 1.00 63.44 C ATOM 492 C LYS A 32 -11.328 -18.146 -2.556 1.00 23.01 C ATOM 493 O LYS A 32 -11.958 -18.891 -3.312 1.00 34.44 O ATOM 494 CB LYS A 32 -10.223 -16.486 -4.076 1.00 42.04 C ATOM 495 CG LYS A 32 -10.115 -15.053 -4.575 1.00 15.23 C ATOM 496 CD LYS A 32 -9.077 -14.917 -5.680 1.00 55.00 C ATOM 497 CE LYS A 32 -9.465 -15.702 -6.921 1.00 52.11 C ATOM 498 NZ LYS A 32 -8.438 -15.588 -7.984 1.00 2.41 N ATOM 0 H LYS A 32 -9.772 -15.477 -1.871 1.00 40.23 H new ATOM 0 HA LYS A 32 -12.156 -16.271 -3.154 1.00 63.44 H new ATOM 0 HB2 LYS A 32 -9.232 -16.837 -3.789 1.00 42.04 H new ATOM 0 HB3 LYS A 32 -10.561 -17.121 -4.895 1.00 42.04 H new ATOM 0 HG2 LYS A 32 -11.086 -14.723 -4.945 1.00 15.23 H new ATOM 0 HG3 LYS A 32 -9.851 -14.398 -3.745 1.00 15.23 H new ATOM 0 HD2 LYS A 32 -8.958 -13.865 -5.939 1.00 55.00 H new ATOM 0 HD3 LYS A 32 -8.111 -15.267 -5.316 1.00 55.00 H new ATOM 0 HE2 LYS A 32 -9.604 -16.751 -6.660 1.00 52.11 H new ATOM 0 HE3 LYS A 32 -10.421 -15.338 -7.298 1.00 52.11 H new ATOM 0 HZ1 LYS A 32 -8.737 -16.136 -8.816 1.00 2.41 H new ATOM 0 HZ2 LYS A 32 -8.324 -14.589 -8.251 1.00 2.41 H new ATOM 0 HZ3 LYS A 32 -7.532 -15.958 -7.632 1.00 2.41 H new ATOM 512 N LYS A 33 -10.769 -18.575 -1.429 1.00 64.33 N ATOM 513 CA LYS A 33 -10.867 -19.960 -0.982 1.00 62.24 C ATOM 514 C LYS A 33 -11.747 -20.044 0.257 1.00 31.11 C ATOM 515 O LYS A 33 -12.388 -21.060 0.518 1.00 41.24 O ATOM 516 CB LYS A 33 -9.476 -20.517 -0.658 1.00 71.53 C ATOM 517 CG LYS A 33 -8.541 -20.607 -1.856 1.00 70.41 C ATOM 518 CD LYS A 33 -7.132 -21.018 -1.437 1.00 71.32 C ATOM 519 CE LYS A 33 -7.119 -22.384 -0.766 1.00 21.41 C ATOM 520 NZ LYS A 33 -5.757 -22.780 -0.329 1.00 41.01 N ATOM 0 H LYS A 33 -10.236 -17.973 -0.801 1.00 64.33 H new ATOM 0 HA LYS A 33 -11.309 -20.552 -1.784 1.00 62.24 H new ATOM 0 HB2 LYS A 33 -9.014 -19.887 0.102 1.00 71.53 H new ATOM 0 HB3 LYS A 33 -9.588 -21.511 -0.224 1.00 71.53 H new ATOM 0 HG2 LYS A 33 -8.934 -21.329 -2.572 1.00 70.41 H new ATOM 0 HG3 LYS A 33 -8.504 -19.643 -2.363 1.00 70.41 H new ATOM 0 HD2 LYS A 33 -6.483 -21.037 -2.313 1.00 71.32 H new ATOM 0 HD3 LYS A 33 -6.724 -20.273 -0.754 1.00 71.32 H new ATOM 0 HE2 LYS A 33 -7.786 -22.370 0.096 1.00 21.41 H new ATOM 0 HE3 LYS A 33 -7.508 -23.131 -1.458 1.00 21.41 H new ATOM 0 HZ1 LYS A 33 -5.796 -23.716 0.122 1.00 41.01 H new ATOM 0 HZ2 LYS A 33 -5.125 -22.819 -1.154 1.00 41.01 H new ATOM 0 HZ3 LYS A 33 -5.394 -22.082 0.352 1.00 41.01 H new ATOM 534 N HIS A 34 -11.754 -18.969 1.023 1.00 52.24 N ATOM 535 CA HIS A 34 -12.534 -18.878 2.243 1.00 71.13 C ATOM 536 C HIS A 34 -13.260 -17.544 2.280 1.00 30.10 C ATOM 537 O HIS A 34 -12.663 -16.520 2.610 1.00 23.55 O ATOM 538 CB HIS A 34 -11.634 -18.992 3.489 1.00 44.41 C ATOM 539 CG HIS A 34 -10.966 -20.321 3.665 1.00 14.14 C ATOM 540 ND1 HIS A 34 -11.422 -21.287 4.535 1.00 34.14 N ATOM 541 CD2 HIS A 34 -9.858 -20.837 3.089 1.00 13.25 C ATOM 542 CE1 HIS A 34 -10.623 -22.333 4.485 1.00 63.21 C ATOM 543 NE2 HIS A 34 -9.669 -22.083 3.616 1.00 62.10 N ATOM 0 H HIS A 34 -11.215 -18.129 0.815 1.00 52.24 H new ATOM 0 HA HIS A 34 -13.249 -19.701 2.252 1.00 71.13 H new ATOM 0 HB2 HIS A 34 -10.866 -18.220 3.437 1.00 44.41 H new ATOM 0 HB3 HIS A 34 -12.235 -18.784 4.374 1.00 44.41 H new ATOM 0 HD2 HIS A 34 -9.237 -20.354 2.349 1.00 13.25 H new ATOM 0 HE1 HIS A 34 -10.733 -23.241 5.060 1.00 63.21 H new ATOM 0 HE2 HIS A 34 -8.909 -22.718 3.374 1.00 62.10 H new ATOM 552 N PRO A 35 -14.551 -17.525 1.924 1.00 63.21 N ATOM 553 CA PRO A 35 -15.345 -16.293 1.933 1.00 35.02 C ATOM 554 C PRO A 35 -15.533 -15.765 3.348 1.00 22.04 C ATOM 555 O PRO A 35 -15.759 -14.570 3.566 1.00 24.43 O ATOM 556 CB PRO A 35 -16.688 -16.721 1.335 1.00 45.13 C ATOM 557 CG PRO A 35 -16.753 -18.195 1.550 1.00 54.20 C ATOM 558 CD PRO A 35 -15.339 -18.692 1.484 1.00 62.35 C ATOM 0 HA PRO A 35 -14.866 -15.487 1.377 1.00 35.02 H new ATOM 0 HB2 PRO A 35 -17.518 -16.213 1.826 1.00 45.13 H new ATOM 0 HB3 PRO A 35 -16.745 -16.474 0.275 1.00 45.13 H new ATOM 0 HG2 PRO A 35 -17.202 -18.428 2.515 1.00 54.20 H new ATOM 0 HG3 PRO A 35 -17.369 -18.672 0.788 1.00 54.20 H new ATOM 0 HD2 PRO A 35 -15.184 -19.552 2.136 1.00 62.35 H new ATOM 0 HD3 PRO A 35 -15.068 -19.004 0.475 1.00 62.35 H new ATOM 566 N ASP A 36 -15.421 -16.665 4.308 1.00 71.51 N ATOM 567 CA ASP A 36 -15.560 -16.332 5.711 1.00 21.20 C ATOM 568 C ASP A 36 -14.186 -16.021 6.318 1.00 12.22 C ATOM 569 O ASP A 36 -13.987 -16.168 7.525 1.00 4.54 O ATOM 570 CB ASP A 36 -16.238 -17.491 6.455 1.00 5.23 C ATOM 571 CG ASP A 36 -16.850 -17.067 7.775 1.00 10.23 C ATOM 572 OD1 ASP A 36 -17.687 -16.141 7.773 1.00 64.52 O ATOM 573 OD2 ASP A 36 -16.501 -17.658 8.821 1.00 61.53 O ATOM 0 H ASP A 36 -15.230 -17.652 4.134 1.00 71.51 H new ATOM 0 HA ASP A 36 -16.184 -15.444 5.811 1.00 21.20 H new ATOM 0 HB2 ASP A 36 -17.015 -17.918 5.821 1.00 5.23 H new ATOM 0 HB3 ASP A 36 -15.506 -18.278 6.636 1.00 5.23 H new ATOM 578 N ALA A 37 -13.241 -15.600 5.438 1.00 64.23 N ATOM 579 CA ALA A 37 -11.845 -15.252 5.810 1.00 32.20 C ATOM 580 C ALA A 37 -11.757 -14.601 7.186 1.00 34.13 C ATOM 581 O ALA A 37 -10.999 -15.065 8.037 1.00 71.34 O ATOM 582 CB ALA A 37 -11.236 -14.342 4.754 1.00 22.10 C ATOM 0 H ALA A 37 -13.429 -15.492 4.441 1.00 64.23 H new ATOM 0 HA ALA A 37 -11.279 -16.182 5.859 1.00 32.20 H new ATOM 0 HB1 ALA A 37 -10.213 -14.092 5.035 1.00 22.10 H new ATOM 0 HB2 ALA A 37 -11.233 -14.853 3.791 1.00 22.10 H new ATOM 0 HB3 ALA A 37 -11.825 -13.428 4.678 1.00 22.10 H new ATOM 588 N SER A 38 -12.594 -13.574 7.409 1.00 31.23 N ATOM 589 CA SER A 38 -12.683 -12.895 8.715 1.00 52.13 C ATOM 590 C SER A 38 -11.290 -12.689 9.356 1.00 30.23 C ATOM 591 O SER A 38 -11.101 -12.944 10.551 1.00 1.21 O ATOM 592 CB SER A 38 -13.582 -13.693 9.649 1.00 45.31 C ATOM 593 OG SER A 38 -14.821 -13.984 9.019 1.00 74.33 O ATOM 0 H SER A 38 -13.221 -13.194 6.700 1.00 31.23 H new ATOM 0 HA SER A 38 -13.113 -11.907 8.550 1.00 52.13 H new ATOM 0 HB2 SER A 38 -13.086 -14.621 9.936 1.00 45.31 H new ATOM 0 HB3 SER A 38 -13.757 -13.129 10.565 1.00 45.31 H new ATOM 0 HG SER A 38 -14.734 -14.804 8.490 1.00 74.33 H new ATOM 599 N VAL A 39 -10.329 -12.208 8.565 1.00 22.21 N ATOM 600 CA VAL A 39 -8.961 -12.048 9.061 1.00 65.05 C ATOM 601 C VAL A 39 -8.466 -10.607 8.997 1.00 74.42 C ATOM 602 O VAL A 39 -8.245 -10.061 7.908 1.00 42.44 O ATOM 603 CB VAL A 39 -7.945 -12.968 8.316 1.00 44.11 C ATOM 604 CG1 VAL A 39 -8.069 -14.408 8.787 1.00 72.24 C ATOM 605 CG2 VAL A 39 -8.138 -12.889 6.805 1.00 73.23 C ATOM 0 H VAL A 39 -10.468 -11.927 7.595 1.00 22.21 H new ATOM 0 HA VAL A 39 -9.011 -12.348 10.108 1.00 65.05 H new ATOM 0 HB VAL A 39 -6.943 -12.611 8.553 1.00 44.11 H new ATOM 0 HG11 VAL A 39 -7.350 -15.029 8.252 1.00 72.24 H new ATOM 0 HG12 VAL A 39 -7.868 -14.459 9.857 1.00 72.24 H new ATOM 0 HG13 VAL A 39 -9.078 -14.770 8.590 1.00 72.24 H new ATOM 0 HG21 VAL A 39 -7.417 -13.540 6.312 1.00 73.23 H new ATOM 0 HG22 VAL A 39 -9.149 -13.208 6.550 1.00 73.23 H new ATOM 0 HG23 VAL A 39 -7.987 -11.862 6.472 1.00 73.23 H new ATOM 615 N ASN A 40 -8.378 -9.979 10.168 1.00 52.33 N ATOM 616 CA ASN A 40 -7.775 -8.640 10.345 1.00 33.41 C ATOM 617 C ASN A 40 -6.519 -8.422 9.448 1.00 50.44 C ATOM 618 O ASN A 40 -5.876 -9.376 8.992 1.00 3.33 O ATOM 619 CB ASN A 40 -7.426 -8.454 11.833 1.00 24.11 C ATOM 620 CG ASN A 40 -6.859 -7.091 12.173 1.00 61.14 C ATOM 621 OD1 ASN A 40 -7.193 -6.083 11.546 1.00 65.23 O ATOM 622 ND2 ASN A 40 -6.002 -7.052 13.173 1.00 63.05 N ATOM 0 H ASN A 40 -8.725 -10.383 11.038 1.00 52.33 H new ATOM 0 HA ASN A 40 -8.501 -7.891 10.030 1.00 33.41 H new ATOM 0 HB2 ASN A 40 -8.324 -8.620 12.429 1.00 24.11 H new ATOM 0 HB3 ASN A 40 -6.705 -9.218 12.124 1.00 24.11 H new ATOM 0 HD21 ASN A 40 -5.588 -6.164 13.455 1.00 63.05 H new ATOM 0 HD22 ASN A 40 -5.753 -7.910 13.665 1.00 63.05 H new ATOM 629 N PHE A 41 -6.150 -7.169 9.257 1.00 73.20 N ATOM 630 CA PHE A 41 -5.111 -6.816 8.304 1.00 41.32 C ATOM 631 C PHE A 41 -3.691 -7.150 8.786 1.00 11.01 C ATOM 632 O PHE A 41 -3.035 -8.010 8.204 1.00 51.32 O ATOM 633 CB PHE A 41 -5.219 -5.332 7.929 1.00 25.15 C ATOM 634 CG PHE A 41 -4.314 -4.917 6.802 1.00 74.14 C ATOM 635 CD1 PHE A 41 -4.644 -5.212 5.489 1.00 2.41 C ATOM 636 CD2 PHE A 41 -3.136 -4.232 7.054 1.00 33.34 C ATOM 637 CE1 PHE A 41 -3.818 -4.835 4.451 1.00 3.13 C ATOM 638 CE2 PHE A 41 -2.306 -3.851 6.020 1.00 40.23 C ATOM 639 CZ PHE A 41 -2.647 -4.154 4.716 1.00 31.41 C ATOM 0 H PHE A 41 -6.556 -6.374 9.751 1.00 73.20 H new ATOM 0 HA PHE A 41 -5.280 -7.433 7.421 1.00 41.32 H new ATOM 0 HB2 PHE A 41 -6.250 -5.112 7.653 1.00 25.15 H new ATOM 0 HB3 PHE A 41 -4.989 -4.729 8.807 1.00 25.15 H new ATOM 0 HD1 PHE A 41 -5.559 -5.744 5.276 1.00 2.41 H new ATOM 0 HD2 PHE A 41 -2.865 -3.994 8.072 1.00 33.34 H new ATOM 0 HE1 PHE A 41 -4.087 -5.072 3.432 1.00 3.13 H new ATOM 0 HE2 PHE A 41 -1.391 -3.317 6.230 1.00 40.23 H new ATOM 0 HZ PHE A 41 -1.998 -3.858 3.905 1.00 31.41 H new ATOM 649 N SER A 42 -3.243 -6.506 9.858 1.00 41.14 N ATOM 650 CA SER A 42 -1.854 -6.647 10.309 1.00 30.54 C ATOM 651 C SER A 42 -1.477 -8.106 10.635 1.00 53.12 C ATOM 652 O SER A 42 -0.444 -8.605 10.178 1.00 61.31 O ATOM 653 CB SER A 42 -1.587 -5.732 11.511 1.00 51.32 C ATOM 654 OG SER A 42 -0.195 -5.549 11.715 1.00 24.42 O ATOM 0 H SER A 42 -3.813 -5.884 10.431 1.00 41.14 H new ATOM 0 HA SER A 42 -1.217 -6.341 9.479 1.00 30.54 H new ATOM 0 HB2 SER A 42 -2.064 -4.765 11.349 1.00 51.32 H new ATOM 0 HB3 SER A 42 -2.035 -6.163 12.406 1.00 51.32 H new ATOM 0 HG SER A 42 -0.052 -4.961 12.486 1.00 24.42 H new ATOM 660 N GLU A 43 -2.306 -8.779 11.419 1.00 51.31 N ATOM 661 CA GLU A 43 -2.042 -10.174 11.791 1.00 71.23 C ATOM 662 C GLU A 43 -1.991 -11.118 10.575 1.00 65.54 C ATOM 663 O GLU A 43 -1.401 -12.195 10.646 1.00 12.01 O ATOM 664 CB GLU A 43 -3.045 -10.662 12.826 1.00 42.11 C ATOM 665 CG GLU A 43 -4.488 -10.462 12.434 1.00 52.31 C ATOM 666 CD GLU A 43 -5.426 -10.821 13.551 1.00 74.43 C ATOM 667 OE1 GLU A 43 -5.716 -12.018 13.723 1.00 21.20 O ATOM 668 OE2 GLU A 43 -5.874 -9.908 14.274 1.00 54.53 O ATOM 0 H GLU A 43 -3.164 -8.391 11.811 1.00 51.31 H new ATOM 0 HA GLU A 43 -1.048 -10.195 12.238 1.00 71.23 H new ATOM 0 HB2 GLU A 43 -2.874 -11.723 13.009 1.00 42.11 H new ATOM 0 HB3 GLU A 43 -2.861 -10.143 13.767 1.00 42.11 H new ATOM 0 HG2 GLU A 43 -4.646 -9.422 12.147 1.00 52.31 H new ATOM 0 HG3 GLU A 43 -4.715 -11.072 11.559 1.00 52.31 H new ATOM 675 N PHE A 44 -2.579 -10.709 9.466 1.00 75.34 N ATOM 676 CA PHE A 44 -2.514 -11.525 8.257 1.00 35.24 C ATOM 677 C PHE A 44 -1.290 -11.153 7.423 1.00 51.12 C ATOM 678 O PHE A 44 -0.863 -11.907 6.545 1.00 30.22 O ATOM 679 CB PHE A 44 -3.799 -11.397 7.431 1.00 74.32 C ATOM 680 CG PHE A 44 -3.921 -12.433 6.343 1.00 53.10 C ATOM 681 CD1 PHE A 44 -4.416 -13.695 6.627 1.00 73.33 C ATOM 682 CD2 PHE A 44 -3.531 -12.149 5.043 1.00 60.13 C ATOM 683 CE1 PHE A 44 -4.521 -14.653 5.638 1.00 34.42 C ATOM 684 CE2 PHE A 44 -3.633 -13.103 4.051 1.00 64.35 C ATOM 685 CZ PHE A 44 -4.129 -14.356 4.348 1.00 43.11 C ATOM 0 H PHE A 44 -3.098 -9.836 9.372 1.00 75.34 H new ATOM 0 HA PHE A 44 -2.418 -12.568 8.559 1.00 35.24 H new ATOM 0 HB2 PHE A 44 -4.659 -11.478 8.096 1.00 74.32 H new ATOM 0 HB3 PHE A 44 -3.835 -10.404 6.982 1.00 74.32 H new ATOM 0 HD1 PHE A 44 -4.724 -13.933 7.635 1.00 73.33 H new ATOM 0 HD2 PHE A 44 -3.143 -11.170 4.804 1.00 60.13 H new ATOM 0 HE1 PHE A 44 -4.909 -15.633 5.873 1.00 34.42 H new ATOM 0 HE2 PHE A 44 -3.325 -12.869 3.043 1.00 64.35 H new ATOM 0 HZ PHE A 44 -4.210 -15.103 3.572 1.00 43.11 H new ATOM 695 N SER A 45 -0.695 -10.025 7.746 1.00 3.22 N ATOM 696 CA SER A 45 0.474 -9.568 7.034 1.00 35.32 C ATOM 697 C SER A 45 1.677 -10.394 7.454 1.00 32.23 C ATOM 698 O SER A 45 2.436 -10.879 6.614 1.00 41.11 O ATOM 699 CB SER A 45 0.717 -8.082 7.302 1.00 30.31 C ATOM 700 OG SER A 45 -0.422 -7.311 6.954 1.00 35.51 O ATOM 0 H SER A 45 -1.003 -9.409 8.498 1.00 3.22 H new ATOM 0 HA SER A 45 0.314 -9.694 5.963 1.00 35.32 H new ATOM 0 HB2 SER A 45 0.954 -7.933 8.355 1.00 30.31 H new ATOM 0 HB3 SER A 45 1.580 -7.742 6.730 1.00 30.31 H new ATOM 0 HG SER A 45 -1.180 -7.576 7.515 1.00 35.51 H new ATOM 706 N LYS A 46 1.822 -10.591 8.765 1.00 12.03 N ATOM 707 CA LYS A 46 2.929 -11.373 9.295 1.00 61.02 C ATOM 708 C LYS A 46 2.749 -12.865 9.008 1.00 73.11 C ATOM 709 O LYS A 46 3.720 -13.618 8.969 1.00 74.24 O ATOM 710 CB LYS A 46 3.152 -11.090 10.802 1.00 73.44 C ATOM 711 CG LYS A 46 1.919 -11.242 11.698 1.00 1.45 C ATOM 712 CD LYS A 46 1.679 -12.689 12.111 1.00 42.32 C ATOM 713 CE LYS A 46 0.547 -12.788 13.125 1.00 24.25 C ATOM 714 NZ LYS A 46 0.300 -14.187 13.552 1.00 21.22 N ATOM 0 H LYS A 46 1.188 -10.220 9.473 1.00 12.03 H new ATOM 0 HA LYS A 46 3.834 -11.058 8.776 1.00 61.02 H new ATOM 0 HB2 LYS A 46 3.929 -11.762 11.168 1.00 73.44 H new ATOM 0 HB3 LYS A 46 3.533 -10.074 10.909 1.00 73.44 H new ATOM 0 HG2 LYS A 46 2.043 -10.628 12.590 1.00 1.45 H new ATOM 0 HG3 LYS A 46 1.042 -10.866 11.172 1.00 1.45 H new ATOM 0 HD2 LYS A 46 1.437 -13.286 11.232 1.00 42.32 H new ATOM 0 HD3 LYS A 46 2.592 -13.105 12.538 1.00 42.32 H new ATOM 0 HE2 LYS A 46 0.788 -12.181 13.997 1.00 24.25 H new ATOM 0 HE3 LYS A 46 -0.364 -12.376 12.692 1.00 24.25 H new ATOM 0 HZ1 LYS A 46 -0.478 -14.207 14.242 1.00 21.22 H new ATOM 0 HZ2 LYS A 46 0.044 -14.763 12.724 1.00 21.22 H new ATOM 0 HZ3 LYS A 46 1.161 -14.574 13.990 1.00 21.22 H new ATOM 728 N LYS A 47 1.504 -13.281 8.780 1.00 24.43 N ATOM 729 CA LYS A 47 1.210 -14.673 8.452 1.00 1.53 C ATOM 730 C LYS A 47 1.697 -14.988 7.038 1.00 32.31 C ATOM 731 O LYS A 47 2.260 -16.047 6.782 1.00 30.42 O ATOM 732 CB LYS A 47 -0.298 -14.939 8.567 1.00 55.34 C ATOM 733 CG LYS A 47 -0.744 -16.362 8.194 1.00 10.32 C ATOM 734 CD LYS A 47 -0.407 -17.398 9.277 1.00 43.22 C ATOM 735 CE LYS A 47 1.025 -17.927 9.172 1.00 51.42 C ATOM 736 NZ LYS A 47 1.302 -18.553 7.852 1.00 61.11 N ATOM 0 H LYS A 47 0.685 -12.674 8.817 1.00 24.43 H new ATOM 0 HA LYS A 47 1.731 -15.320 9.157 1.00 1.53 H new ATOM 0 HB2 LYS A 47 -0.609 -14.735 9.592 1.00 55.34 H new ATOM 0 HB3 LYS A 47 -0.825 -14.231 7.927 1.00 55.34 H new ATOM 0 HG2 LYS A 47 -1.820 -16.365 8.017 1.00 10.32 H new ATOM 0 HG3 LYS A 47 -0.266 -16.653 7.259 1.00 10.32 H new ATOM 0 HD2 LYS A 47 -0.552 -16.949 10.260 1.00 43.22 H new ATOM 0 HD3 LYS A 47 -1.104 -18.233 9.203 1.00 43.22 H new ATOM 0 HE2 LYS A 47 1.725 -17.108 9.337 1.00 51.42 H new ATOM 0 HE3 LYS A 47 1.198 -18.658 9.962 1.00 51.42 H new ATOM 0 HZ1 LYS A 47 2.001 -19.314 7.969 1.00 61.11 H new ATOM 0 HZ2 LYS A 47 0.422 -18.948 7.463 1.00 61.11 H new ATOM 0 HZ3 LYS A 47 1.677 -17.836 7.199 1.00 61.11 H new ATOM 750 N CYS A 48 1.496 -14.044 6.144 1.00 14.01 N ATOM 751 CA CYS A 48 1.949 -14.243 4.776 1.00 62.02 C ATOM 752 C CYS A 48 3.396 -13.787 4.567 1.00 45.43 C ATOM 753 O CYS A 48 3.981 -14.027 3.512 1.00 54.42 O ATOM 754 CB CYS A 48 0.995 -13.589 3.763 1.00 13.23 C ATOM 755 SG CYS A 48 1.068 -14.349 2.097 1.00 13.33 S ATOM 0 H CYS A 48 1.035 -13.153 6.327 1.00 14.01 H new ATOM 0 HA CYS A 48 1.933 -15.318 4.595 1.00 62.02 H new ATOM 0 HB2 CYS A 48 -0.025 -13.657 4.140 1.00 13.23 H new ATOM 0 HB3 CYS A 48 1.235 -12.529 3.681 1.00 13.23 H new ATOM 760 N SER A 49 3.979 -13.146 5.578 1.00 71.43 N ATOM 761 CA SER A 49 5.376 -12.711 5.501 1.00 64.30 C ATOM 762 C SER A 49 6.302 -13.894 5.212 1.00 42.50 C ATOM 763 O SER A 49 7.265 -13.771 4.454 1.00 65.43 O ATOM 764 CB SER A 49 5.805 -12.034 6.806 1.00 34.32 C ATOM 765 OG SER A 49 5.049 -10.861 7.053 1.00 71.30 O ATOM 0 H SER A 49 3.512 -12.917 6.455 1.00 71.43 H new ATOM 0 HA SER A 49 5.454 -11.994 4.684 1.00 64.30 H new ATOM 0 HB2 SER A 49 5.682 -12.730 7.636 1.00 34.32 H new ATOM 0 HB3 SER A 49 6.864 -11.782 6.756 1.00 34.32 H new ATOM 0 HG SER A 49 4.171 -10.942 6.626 1.00 71.30 H new ATOM 771 N GLU A 50 5.977 -15.047 5.789 1.00 64.32 N ATOM 772 CA GLU A 50 6.788 -16.245 5.620 1.00 63.13 C ATOM 773 C GLU A 50 6.706 -16.780 4.194 1.00 34.23 C ATOM 774 O GLU A 50 7.551 -17.562 3.770 1.00 34.32 O ATOM 775 CB GLU A 50 6.379 -17.322 6.622 1.00 63.44 C ATOM 776 CG GLU A 50 6.588 -16.917 8.072 1.00 13.13 C ATOM 777 CD GLU A 50 7.992 -16.401 8.338 1.00 51.14 C ATOM 778 OE1 GLU A 50 8.966 -17.164 8.136 1.00 33.32 O ATOM 779 OE2 GLU A 50 8.132 -15.227 8.737 1.00 23.40 O ATOM 0 H GLU A 50 5.155 -15.176 6.379 1.00 64.32 H new ATOM 0 HA GLU A 50 7.825 -15.969 5.812 1.00 63.13 H new ATOM 0 HB2 GLU A 50 5.328 -17.567 6.470 1.00 63.44 H new ATOM 0 HB3 GLU A 50 6.950 -18.229 6.421 1.00 63.44 H new ATOM 0 HG2 GLU A 50 5.865 -16.146 8.338 1.00 13.13 H new ATOM 0 HG3 GLU A 50 6.392 -17.774 8.717 1.00 13.13 H new ATOM 786 N ARG A 51 5.698 -16.342 3.456 1.00 34.50 N ATOM 787 CA ARG A 51 5.542 -16.758 2.076 1.00 70.13 C ATOM 788 C ARG A 51 6.373 -15.849 1.177 1.00 34.13 C ATOM 789 O ARG A 51 7.050 -16.315 0.265 1.00 50.35 O ATOM 790 CB ARG A 51 4.064 -16.734 1.657 1.00 24.30 C ATOM 791 CG ARG A 51 3.836 -17.086 0.191 1.00 64.21 C ATOM 792 CD ARG A 51 2.364 -17.006 -0.190 1.00 4.32 C ATOM 793 NE ARG A 51 2.178 -17.106 -1.641 1.00 60.04 N ATOM 794 CZ ARG A 51 1.058 -16.768 -2.296 1.00 22.51 C ATOM 795 NH1 ARG A 51 -0.022 -16.363 -1.630 1.00 4.10 N ATOM 796 NH2 ARG A 51 1.018 -16.849 -3.619 1.00 72.41 N ATOM 0 H ARG A 51 4.979 -15.701 3.791 1.00 34.50 H new ATOM 0 HA ARG A 51 5.895 -17.784 1.974 1.00 70.13 H new ATOM 0 HB2 ARG A 51 3.508 -17.434 2.280 1.00 24.30 H new ATOM 0 HB3 ARG A 51 3.657 -15.742 1.851 1.00 24.30 H new ATOM 0 HG2 ARG A 51 4.411 -16.408 -0.439 1.00 64.21 H new ATOM 0 HG3 ARG A 51 4.207 -18.093 -0.003 1.00 64.21 H new ATOM 0 HD2 ARG A 51 1.815 -17.808 0.304 1.00 4.32 H new ATOM 0 HD3 ARG A 51 1.945 -16.065 0.168 1.00 4.32 H new ATOM 0 HE ARG A 51 2.959 -17.459 -2.194 1.00 60.04 H new ATOM 0 HH11 ARG A 51 -0.002 -16.308 -0.612 1.00 4.10 H new ATOM 0 HH12 ARG A 51 -0.869 -16.108 -2.138 1.00 4.10 H new ATOM 0 HH21 ARG A 51 1.838 -17.168 -4.135 1.00 72.41 H new ATOM 0 HH22 ARG A 51 0.167 -16.593 -4.120 1.00 72.41 H new ATOM 810 N TRP A 52 6.316 -14.563 1.449 1.00 2.42 N ATOM 811 CA TRP A 52 7.084 -13.548 0.720 1.00 30.12 C ATOM 812 C TRP A 52 8.575 -13.878 0.772 1.00 65.23 C ATOM 813 O TRP A 52 9.291 -13.768 -0.226 1.00 34.13 O ATOM 814 CB TRP A 52 6.828 -12.158 1.341 1.00 1.23 C ATOM 815 CG TRP A 52 7.745 -11.072 0.845 1.00 62.33 C ATOM 816 CD1 TRP A 52 8.872 -10.611 1.463 1.00 4.53 C ATOM 817 CD2 TRP A 52 7.611 -10.309 -0.360 1.00 42.01 C ATOM 818 NE1 TRP A 52 9.450 -9.621 0.711 1.00 63.01 N ATOM 819 CE2 TRP A 52 8.696 -9.415 -0.411 1.00 20.24 C ATOM 820 CE3 TRP A 52 6.684 -10.296 -1.401 1.00 3.44 C ATOM 821 CZ2 TRP A 52 8.878 -8.520 -1.460 1.00 12.01 C ATOM 822 CZ3 TRP A 52 6.865 -9.409 -2.443 1.00 61.40 C ATOM 823 CH2 TRP A 52 7.953 -8.533 -2.465 1.00 55.41 C ATOM 0 H TRP A 52 5.731 -14.177 2.190 1.00 2.42 H new ATOM 0 HA TRP A 52 6.764 -13.540 -0.322 1.00 30.12 H new ATOM 0 HB2 TRP A 52 5.798 -11.867 1.136 1.00 1.23 H new ATOM 0 HB3 TRP A 52 6.929 -12.234 2.424 1.00 1.23 H new ATOM 0 HD1 TRP A 52 9.253 -10.973 2.407 1.00 4.53 H new ATOM 0 HE1 TRP A 52 10.305 -9.119 0.950 1.00 63.01 H new ATOM 0 HE3 TRP A 52 5.839 -10.968 -1.392 1.00 3.44 H new ATOM 0 HZ2 TRP A 52 9.718 -7.841 -1.479 1.00 12.01 H new ATOM 0 HZ3 TRP A 52 6.153 -9.392 -3.255 1.00 61.40 H new ATOM 0 HH2 TRP A 52 8.065 -7.851 -3.295 1.00 55.41 H new ATOM 834 N LYS A 53 9.021 -14.305 1.945 1.00 2.13 N ATOM 835 CA LYS A 53 10.420 -14.655 2.176 1.00 22.54 C ATOM 836 C LYS A 53 10.843 -15.874 1.358 1.00 72.35 C ATOM 837 O LYS A 53 12.027 -16.059 1.074 1.00 64.23 O ATOM 838 CB LYS A 53 10.641 -14.927 3.662 1.00 44.35 C ATOM 839 CG LYS A 53 10.464 -13.700 4.541 1.00 0.40 C ATOM 840 CD LYS A 53 10.222 -14.076 5.995 1.00 72.02 C ATOM 841 CE LYS A 53 11.373 -14.873 6.585 1.00 11.32 C ATOM 842 NZ LYS A 53 11.106 -15.255 7.997 1.00 13.40 N ATOM 0 H LYS A 53 8.425 -14.419 2.765 1.00 2.13 H new ATOM 0 HA LYS A 53 11.033 -13.813 1.856 1.00 22.54 H new ATOM 0 HB2 LYS A 53 9.945 -15.700 3.988 1.00 44.35 H new ATOM 0 HB3 LYS A 53 11.647 -15.323 3.804 1.00 44.35 H new ATOM 0 HG2 LYS A 53 11.352 -13.072 4.471 1.00 0.40 H new ATOM 0 HG3 LYS A 53 9.625 -13.108 4.174 1.00 0.40 H new ATOM 0 HD2 LYS A 53 10.072 -13.170 6.582 1.00 72.02 H new ATOM 0 HD3 LYS A 53 9.304 -14.659 6.069 1.00 72.02 H new ATOM 0 HE2 LYS A 53 11.538 -15.771 5.989 1.00 11.32 H new ATOM 0 HE3 LYS A 53 12.289 -14.284 6.534 1.00 11.32 H new ATOM 0 HZ1 LYS A 53 11.997 -15.535 8.455 1.00 13.40 H new ATOM 0 HZ2 LYS A 53 10.695 -14.445 8.504 1.00 13.40 H new ATOM 0 HZ3 LYS A 53 10.439 -16.053 8.021 1.00 13.40 H new ATOM 856 N THR A 54 9.880 -16.693 0.976 1.00 64.14 N ATOM 857 CA THR A 54 10.168 -17.905 0.235 1.00 64.23 C ATOM 858 C THR A 54 9.811 -17.771 -1.249 1.00 62.34 C ATOM 859 O THR A 54 9.742 -18.769 -1.973 1.00 30.02 O ATOM 860 CB THR A 54 9.422 -19.107 0.844 1.00 75.12 C ATOM 861 OG1 THR A 54 8.045 -18.768 1.064 1.00 51.34 O ATOM 862 CG2 THR A 54 10.056 -19.522 2.163 1.00 40.15 C ATOM 0 H THR A 54 8.890 -16.539 1.168 1.00 64.14 H new ATOM 0 HA THR A 54 11.243 -18.073 0.308 1.00 64.23 H new ATOM 0 HB THR A 54 9.487 -19.940 0.144 1.00 75.12 H new ATOM 0 HG1 THR A 54 7.831 -17.941 0.584 1.00 51.34 H new ATOM 0 HG21 THR A 54 9.513 -20.373 2.576 1.00 40.15 H new ATOM 0 HG22 THR A 54 11.096 -19.802 1.995 1.00 40.15 H new ATOM 0 HG23 THR A 54 10.014 -18.689 2.865 1.00 40.15 H new ATOM 870 N MET A 55 9.581 -16.547 -1.706 1.00 44.41 N ATOM 871 CA MET A 55 9.264 -16.329 -3.109 1.00 30.42 C ATOM 872 C MET A 55 10.503 -15.976 -3.900 1.00 35.10 C ATOM 873 O MET A 55 11.395 -15.289 -3.406 1.00 20.03 O ATOM 874 CB MET A 55 8.205 -15.251 -3.302 1.00 42.21 C ATOM 875 CG MET A 55 6.828 -15.636 -2.801 1.00 3.12 C ATOM 876 SD MET A 55 5.525 -14.641 -3.548 1.00 75.41 S ATOM 877 CE MET A 55 6.176 -12.995 -3.306 1.00 72.34 C ATOM 0 H MET A 55 9.607 -15.702 -1.135 1.00 44.41 H new ATOM 0 HA MET A 55 8.857 -17.269 -3.483 1.00 30.42 H new ATOM 0 HB2 MET A 55 8.526 -14.346 -2.787 1.00 42.21 H new ATOM 0 HB3 MET A 55 8.139 -15.008 -4.363 1.00 42.21 H new ATOM 0 HG2 MET A 55 6.647 -16.689 -3.017 1.00 3.12 H new ATOM 0 HG3 MET A 55 6.793 -15.522 -1.718 1.00 3.12 H new ATOM 0 HE1 MET A 55 5.357 -12.276 -3.308 1.00 72.34 H new ATOM 0 HE2 MET A 55 6.698 -12.947 -2.351 1.00 72.34 H new ATOM 0 HE3 MET A 55 6.871 -12.756 -4.111 1.00 72.34 H new ATOM 887 N SER A 56 10.544 -16.448 -5.123 1.00 72.02 N ATOM 888 CA SER A 56 11.675 -16.229 -6.001 1.00 51.43 C ATOM 889 C SER A 56 11.651 -14.836 -6.652 1.00 31.44 C ATOM 890 O SER A 56 10.722 -14.041 -6.436 1.00 73.12 O ATOM 891 CB SER A 56 11.711 -17.323 -7.066 1.00 60.44 C ATOM 892 OG SER A 56 10.466 -17.418 -7.753 1.00 64.34 O ATOM 0 H SER A 56 9.793 -16.997 -5.541 1.00 72.02 H new ATOM 0 HA SER A 56 12.582 -16.274 -5.397 1.00 51.43 H new ATOM 0 HB2 SER A 56 12.507 -17.113 -7.780 1.00 60.44 H new ATOM 0 HB3 SER A 56 11.945 -18.280 -6.600 1.00 60.44 H new ATOM 0 HG SER A 56 9.764 -17.681 -7.122 1.00 64.34 H new ATOM 898 N ALA A 57 12.669 -14.565 -7.471 1.00 31.14 N ATOM 899 CA ALA A 57 12.802 -13.273 -8.136 1.00 54.51 C ATOM 900 C ALA A 57 11.783 -13.126 -9.250 1.00 4.35 C ATOM 901 O ALA A 57 11.329 -12.018 -9.548 1.00 71.31 O ATOM 902 CB ALA A 57 14.207 -13.099 -8.682 1.00 12.20 C ATOM 0 H ALA A 57 13.414 -15.227 -7.688 1.00 31.14 H new ATOM 0 HA ALA A 57 12.613 -12.494 -7.398 1.00 54.51 H new ATOM 0 HB1 ALA A 57 14.288 -12.130 -9.175 1.00 12.20 H new ATOM 0 HB2 ALA A 57 14.925 -13.151 -7.863 1.00 12.20 H new ATOM 0 HB3 ALA A 57 14.419 -13.891 -9.401 1.00 12.20 H new ATOM 908 N LYS A 58 11.412 -14.247 -9.857 1.00 60.30 N ATOM 909 CA LYS A 58 10.434 -14.240 -10.934 1.00 65.34 C ATOM 910 C LYS A 58 9.072 -13.866 -10.381 1.00 21.04 C ATOM 911 O LYS A 58 8.280 -13.187 -11.039 1.00 41.14 O ATOM 912 CB LYS A 58 10.367 -15.621 -11.609 1.00 53.43 C ATOM 913 CG LYS A 58 9.363 -15.711 -12.760 1.00 53.21 C ATOM 914 CD LYS A 58 9.746 -14.802 -13.924 1.00 44.03 C ATOM 915 CE LYS A 58 11.010 -15.286 -14.619 1.00 12.02 C ATOM 916 NZ LYS A 58 11.438 -14.363 -15.697 1.00 11.32 N ATOM 0 H LYS A 58 11.774 -15.171 -9.621 1.00 60.30 H new ATOM 0 HA LYS A 58 10.736 -13.505 -11.680 1.00 65.34 H new ATOM 0 HB2 LYS A 58 11.357 -15.877 -11.985 1.00 53.43 H new ATOM 0 HB3 LYS A 58 10.109 -16.367 -10.858 1.00 53.43 H new ATOM 0 HG2 LYS A 58 9.303 -16.742 -13.109 1.00 53.21 H new ATOM 0 HG3 LYS A 58 8.371 -15.439 -12.398 1.00 53.21 H new ATOM 0 HD2 LYS A 58 8.927 -14.764 -14.642 1.00 44.03 H new ATOM 0 HD3 LYS A 58 9.897 -13.786 -13.559 1.00 44.03 H new ATOM 0 HE2 LYS A 58 11.811 -15.385 -13.887 1.00 12.02 H new ATOM 0 HE3 LYS A 58 10.837 -16.277 -15.038 1.00 12.02 H new ATOM 0 HZ1 LYS A 58 12.302 -14.729 -16.145 1.00 11.32 H new ATOM 0 HZ2 LYS A 58 10.684 -14.288 -16.409 1.00 11.32 H new ATOM 0 HZ3 LYS A 58 11.628 -13.423 -15.294 1.00 11.32 H new ATOM 930 N GLU A 59 8.818 -14.301 -9.162 1.00 30.32 N ATOM 931 CA GLU A 59 7.565 -14.034 -8.502 1.00 52.40 C ATOM 932 C GLU A 59 7.470 -12.571 -8.096 1.00 74.45 C ATOM 933 O GLU A 59 6.630 -11.838 -8.621 1.00 73.15 O ATOM 934 CB GLU A 59 7.395 -14.953 -7.301 1.00 44.32 C ATOM 935 CG GLU A 59 7.402 -16.424 -7.678 1.00 42.21 C ATOM 936 CD GLU A 59 7.290 -17.336 -6.485 1.00 50.22 C ATOM 937 OE1 GLU A 59 6.149 -17.640 -6.068 1.00 41.12 O ATOM 938 OE2 GLU A 59 8.347 -17.761 -5.958 1.00 24.00 O ATOM 0 H GLU A 59 9.476 -14.848 -8.606 1.00 30.32 H new ATOM 0 HA GLU A 59 6.753 -14.236 -9.201 1.00 52.40 H new ATOM 0 HB2 GLU A 59 8.196 -14.762 -6.587 1.00 44.32 H new ATOM 0 HB3 GLU A 59 6.457 -14.716 -6.798 1.00 44.32 H new ATOM 0 HG2 GLU A 59 6.575 -16.623 -8.360 1.00 42.21 H new ATOM 0 HG3 GLU A 59 8.322 -16.651 -8.217 1.00 42.21 H new ATOM 945 N LYS A 60 8.319 -12.142 -7.154 1.00 14.11 N ATOM 946 CA LYS A 60 8.373 -10.750 -6.680 1.00 10.20 C ATOM 947 C LYS A 60 8.414 -9.750 -7.842 1.00 45.14 C ATOM 948 O LYS A 60 7.902 -8.635 -7.727 1.00 55.23 O ATOM 949 CB LYS A 60 9.604 -10.545 -5.797 1.00 1.34 C ATOM 950 CG LYS A 60 9.638 -11.420 -4.557 1.00 63.10 C ATOM 951 CD LYS A 60 10.932 -11.225 -3.787 1.00 75.44 C ATOM 952 CE LYS A 60 10.971 -12.078 -2.534 1.00 22.25 C ATOM 953 NZ LYS A 60 12.250 -11.925 -1.804 1.00 54.32 N ATOM 0 H LYS A 60 8.993 -12.754 -6.695 1.00 14.11 H new ATOM 0 HA LYS A 60 7.464 -10.567 -6.106 1.00 10.20 H new ATOM 0 HB2 LYS A 60 10.498 -10.740 -6.389 1.00 1.34 H new ATOM 0 HB3 LYS A 60 9.647 -9.500 -5.491 1.00 1.34 H new ATOM 0 HG2 LYS A 60 8.790 -11.181 -3.916 1.00 63.10 H new ATOM 0 HG3 LYS A 60 9.536 -12.467 -4.844 1.00 63.10 H new ATOM 0 HD2 LYS A 60 11.778 -11.478 -4.426 1.00 75.44 H new ATOM 0 HD3 LYS A 60 11.040 -10.175 -3.516 1.00 75.44 H new ATOM 0 HE2 LYS A 60 10.144 -11.801 -1.880 1.00 22.25 H new ATOM 0 HE3 LYS A 60 10.829 -13.125 -2.802 1.00 22.25 H new ATOM 0 HZ1 LYS A 60 12.238 -12.524 -0.954 1.00 54.32 H new ATOM 0 HZ2 LYS A 60 13.037 -12.213 -2.419 1.00 54.32 H new ATOM 0 HZ3 LYS A 60 12.374 -10.931 -1.526 1.00 54.32 H new ATOM 967 N GLY A 61 9.024 -10.161 -8.956 1.00 2.43 N ATOM 968 CA GLY A 61 9.110 -9.306 -10.130 1.00 1.35 C ATOM 969 C GLY A 61 7.747 -8.850 -10.625 1.00 71.45 C ATOM 970 O GLY A 61 7.610 -7.744 -11.156 1.00 44.51 O ATOM 0 H GLY A 61 9.462 -11.076 -9.065 1.00 2.43 H new ATOM 0 HA2 GLY A 61 9.717 -8.432 -9.894 1.00 1.35 H new ATOM 0 HA3 GLY A 61 9.621 -9.843 -10.929 1.00 1.35 H new ATOM 974 N LYS A 62 6.740 -9.699 -10.452 1.00 43.23 N ATOM 975 CA LYS A 62 5.376 -9.367 -10.849 1.00 40.14 C ATOM 976 C LYS A 62 4.800 -8.330 -9.894 1.00 21.02 C ATOM 977 O LYS A 62 4.105 -7.398 -10.304 1.00 62.22 O ATOM 978 CB LYS A 62 4.501 -10.630 -10.855 1.00 44.22 C ATOM 979 CG LYS A 62 3.026 -10.375 -11.146 1.00 74.43 C ATOM 980 CD LYS A 62 2.224 -11.667 -11.087 1.00 15.44 C ATOM 981 CE LYS A 62 0.725 -11.408 -11.186 1.00 22.42 C ATOM 982 NZ LYS A 62 0.340 -10.820 -12.490 1.00 33.41 N ATOM 0 H LYS A 62 6.843 -10.625 -10.038 1.00 43.23 H new ATOM 0 HA LYS A 62 5.390 -8.952 -11.857 1.00 40.14 H new ATOM 0 HB2 LYS A 62 4.891 -11.323 -11.600 1.00 44.22 H new ATOM 0 HB3 LYS A 62 4.588 -11.122 -9.886 1.00 44.22 H new ATOM 0 HG2 LYS A 62 2.628 -9.663 -10.423 1.00 74.43 H new ATOM 0 HG3 LYS A 62 2.920 -9.922 -12.132 1.00 74.43 H new ATOM 0 HD2 LYS A 62 2.534 -12.324 -11.899 1.00 15.44 H new ATOM 0 HD3 LYS A 62 2.442 -12.188 -10.155 1.00 15.44 H new ATOM 0 HE2 LYS A 62 0.187 -12.344 -11.039 1.00 22.42 H new ATOM 0 HE3 LYS A 62 0.421 -10.736 -10.383 1.00 22.42 H new ATOM 0 HZ1 LYS A 62 -0.693 -10.709 -12.529 1.00 33.41 H new ATOM 0 HZ2 LYS A 62 0.792 -9.890 -12.598 1.00 33.41 H new ATOM 0 HZ3 LYS A 62 0.650 -11.448 -13.259 1.00 33.41 H new ATOM 996 N PHE A 63 5.118 -8.488 -8.617 1.00 14.34 N ATOM 997 CA PHE A 63 4.653 -7.576 -7.588 1.00 75.44 C ATOM 998 C PHE A 63 5.265 -6.199 -7.785 1.00 64.33 C ATOM 999 O PHE A 63 4.593 -5.187 -7.612 1.00 34.23 O ATOM 1000 CB PHE A 63 4.978 -8.121 -6.196 1.00 22.11 C ATOM 1001 CG PHE A 63 4.262 -9.405 -5.874 1.00 12.11 C ATOM 1002 CD1 PHE A 63 4.769 -10.623 -6.298 1.00 63.53 C ATOM 1003 CD2 PHE A 63 3.083 -9.393 -5.153 1.00 4.11 C ATOM 1004 CE1 PHE A 63 4.114 -11.802 -6.009 1.00 72.52 C ATOM 1005 CE2 PHE A 63 2.423 -10.569 -4.861 1.00 20.11 C ATOM 1006 CZ PHE A 63 2.939 -11.775 -5.288 1.00 24.51 C ATOM 0 H PHE A 63 5.702 -9.248 -8.269 1.00 14.34 H new ATOM 0 HA PHE A 63 3.570 -7.485 -7.671 1.00 75.44 H new ATOM 0 HB2 PHE A 63 6.053 -8.284 -6.120 1.00 22.11 H new ATOM 0 HB3 PHE A 63 4.716 -7.371 -5.450 1.00 22.11 H new ATOM 0 HD1 PHE A 63 5.689 -10.649 -6.862 1.00 63.53 H new ATOM 0 HD2 PHE A 63 2.674 -8.453 -4.814 1.00 4.11 H new ATOM 0 HE1 PHE A 63 4.520 -12.744 -6.347 1.00 72.52 H new ATOM 0 HE2 PHE A 63 1.502 -10.545 -4.298 1.00 20.11 H new ATOM 0 HZ PHE A 63 2.424 -12.696 -5.058 1.00 24.51 H new ATOM 1016 N GLU A 64 6.546 -6.169 -8.152 1.00 34.41 N ATOM 1017 CA GLU A 64 7.219 -4.914 -8.443 1.00 23.02 C ATOM 1018 C GLU A 64 6.567 -4.255 -9.642 1.00 41.41 C ATOM 1019 O GLU A 64 6.153 -3.110 -9.573 1.00 3.11 O ATOM 1020 CB GLU A 64 8.705 -5.137 -8.721 1.00 51.22 C ATOM 1021 CG GLU A 64 9.484 -5.683 -7.542 1.00 61.11 C ATOM 1022 CD GLU A 64 10.963 -5.765 -7.826 1.00 22.45 C ATOM 1023 OE1 GLU A 64 11.673 -4.765 -7.597 1.00 23.13 O ATOM 1024 OE2 GLU A 64 11.426 -6.824 -8.292 1.00 34.34 O ATOM 0 H GLU A 64 7.132 -6.998 -8.253 1.00 34.41 H new ATOM 0 HA GLU A 64 7.130 -4.266 -7.571 1.00 23.02 H new ATOM 0 HB2 GLU A 64 8.807 -5.826 -9.559 1.00 51.22 H new ATOM 0 HB3 GLU A 64 9.151 -4.192 -9.030 1.00 51.22 H new ATOM 0 HG2 GLU A 64 9.317 -5.047 -6.673 1.00 61.11 H new ATOM 0 HG3 GLU A 64 9.109 -6.674 -7.288 1.00 61.11 H new ATOM 1031 N ASP A 65 6.516 -4.995 -10.749 1.00 13.24 N ATOM 1032 CA ASP A 65 5.852 -4.548 -11.981 1.00 51.11 C ATOM 1033 C ASP A 65 4.518 -3.852 -11.695 1.00 54.05 C ATOM 1034 O ASP A 65 4.282 -2.736 -12.162 1.00 52.12 O ATOM 1035 CB ASP A 65 5.634 -5.736 -12.920 1.00 3.04 C ATOM 1036 CG ASP A 65 4.960 -5.341 -14.214 1.00 72.34 C ATOM 1037 OD1 ASP A 65 5.624 -4.732 -15.073 1.00 70.51 O ATOM 1038 OD2 ASP A 65 3.761 -5.654 -14.386 1.00 33.20 O ATOM 0 H ASP A 65 6.933 -5.923 -10.821 1.00 13.24 H new ATOM 0 HA ASP A 65 6.506 -3.819 -12.460 1.00 51.11 H new ATOM 0 HB2 ASP A 65 6.595 -6.199 -13.143 1.00 3.04 H new ATOM 0 HB3 ASP A 65 5.028 -6.487 -12.414 1.00 3.04 H new ATOM 1043 N MET A 66 3.662 -4.502 -10.918 1.00 11.40 N ATOM 1044 CA MET A 66 2.363 -3.927 -10.564 1.00 62.02 C ATOM 1045 C MET A 66 2.518 -2.702 -9.658 1.00 23.00 C ATOM 1046 O MET A 66 1.782 -1.723 -9.791 1.00 42.54 O ATOM 1047 CB MET A 66 1.472 -4.974 -9.888 1.00 5.52 C ATOM 1048 CG MET A 66 1.126 -6.158 -10.781 1.00 23.41 C ATOM 1049 SD MET A 66 0.048 -7.362 -9.973 1.00 73.32 S ATOM 1050 CE MET A 66 1.053 -7.839 -8.568 1.00 53.30 C ATOM 0 H MET A 66 3.839 -5.424 -10.520 1.00 11.40 H new ATOM 0 HA MET A 66 1.887 -3.604 -11.490 1.00 62.02 H new ATOM 0 HB2 MET A 66 1.974 -5.341 -8.993 1.00 5.52 H new ATOM 0 HB3 MET A 66 0.549 -4.495 -9.562 1.00 5.52 H new ATOM 0 HG2 MET A 66 0.640 -5.793 -11.686 1.00 23.41 H new ATOM 0 HG3 MET A 66 2.046 -6.653 -11.091 1.00 23.41 H new ATOM 0 HE1 MET A 66 0.603 -8.701 -8.075 1.00 53.30 H new ATOM 0 HE2 MET A 66 2.055 -8.098 -8.909 1.00 53.30 H new ATOM 0 HE3 MET A 66 1.112 -7.009 -7.865 1.00 53.30 H new ATOM 1060 N ALA A 67 3.486 -2.754 -8.750 1.00 53.13 N ATOM 1061 CA ALA A 67 3.736 -1.651 -7.819 1.00 3.24 C ATOM 1062 C ALA A 67 4.253 -0.410 -8.546 1.00 63.34 C ATOM 1063 O ALA A 67 4.126 0.708 -8.052 1.00 31.34 O ATOM 1064 CB ALA A 67 4.721 -2.078 -6.739 1.00 74.11 C ATOM 0 H ALA A 67 4.114 -3.549 -8.636 1.00 53.13 H new ATOM 0 HA ALA A 67 2.786 -1.393 -7.350 1.00 3.24 H new ATOM 0 HB1 ALA A 67 4.895 -1.246 -6.056 1.00 74.11 H new ATOM 0 HB2 ALA A 67 4.310 -2.922 -6.185 1.00 74.11 H new ATOM 0 HB3 ALA A 67 5.663 -2.371 -7.201 1.00 74.11 H new ATOM 1070 N LYS A 68 4.841 -0.613 -9.711 1.00 15.22 N ATOM 1071 CA LYS A 68 5.356 0.491 -10.514 1.00 54.22 C ATOM 1072 C LYS A 68 4.208 1.276 -11.144 1.00 2.35 C ATOM 1073 O LYS A 68 4.328 2.469 -11.410 1.00 12.02 O ATOM 1074 CB LYS A 68 6.297 -0.038 -11.602 1.00 21.21 C ATOM 1075 CG LYS A 68 7.515 -0.768 -11.057 1.00 72.54 C ATOM 1076 CD LYS A 68 8.303 -1.451 -12.164 1.00 2.31 C ATOM 1077 CE LYS A 68 9.438 -2.290 -11.594 1.00 71.25 C ATOM 1078 NZ LYS A 68 10.147 -3.063 -12.646 1.00 65.34 N ATOM 0 H LYS A 68 4.976 -1.534 -10.127 1.00 15.22 H new ATOM 0 HA LYS A 68 5.916 1.161 -9.862 1.00 54.22 H new ATOM 0 HB2 LYS A 68 5.742 -0.713 -12.253 1.00 21.21 H new ATOM 0 HB3 LYS A 68 6.631 0.797 -12.218 1.00 21.21 H new ATOM 0 HG2 LYS A 68 8.159 -0.061 -10.534 1.00 72.54 H new ATOM 0 HG3 LYS A 68 7.197 -1.511 -10.325 1.00 72.54 H new ATOM 0 HD2 LYS A 68 7.637 -2.085 -12.750 1.00 2.31 H new ATOM 0 HD3 LYS A 68 8.708 -0.700 -12.843 1.00 2.31 H new ATOM 0 HE2 LYS A 68 10.148 -1.639 -11.083 1.00 71.25 H new ATOM 0 HE3 LYS A 68 9.040 -2.977 -10.847 1.00 71.25 H new ATOM 0 HZ1 LYS A 68 10.911 -3.619 -12.212 1.00 65.34 H new ATOM 0 HZ2 LYS A 68 9.477 -3.704 -13.117 1.00 65.34 H new ATOM 0 HZ3 LYS A 68 10.550 -2.408 -13.346 1.00 65.34 H new ATOM 1092 N ALA A 69 3.088 0.600 -11.353 1.00 21.51 N ATOM 1093 CA ALA A 69 1.915 1.218 -11.953 1.00 73.55 C ATOM 1094 C ALA A 69 1.079 1.941 -10.903 1.00 25.44 C ATOM 1095 O ALA A 69 0.177 2.717 -11.233 1.00 35.11 O ATOM 1096 CB ALA A 69 1.076 0.170 -12.669 1.00 22.33 C ATOM 0 H ALA A 69 2.967 -0.384 -11.114 1.00 21.51 H new ATOM 0 HA ALA A 69 2.254 1.956 -12.680 1.00 73.55 H new ATOM 0 HB1 ALA A 69 0.202 0.645 -13.113 1.00 22.33 H new ATOM 0 HB2 ALA A 69 1.671 -0.300 -13.452 1.00 22.33 H new ATOM 0 HB3 ALA A 69 0.753 -0.588 -11.955 1.00 22.33 H new ATOM 1102 N ASP A 70 1.396 1.696 -9.637 1.00 51.11 N ATOM 1103 CA ASP A 70 0.658 2.295 -8.521 1.00 71.31 C ATOM 1104 C ASP A 70 0.967 3.781 -8.400 1.00 44.40 C ATOM 1105 O ASP A 70 0.294 4.507 -7.695 1.00 43.15 O ATOM 1106 CB ASP A 70 1.002 1.582 -7.211 1.00 41.50 C ATOM 1107 CG ASP A 70 0.074 1.966 -6.065 1.00 70.45 C ATOM 1108 OD1 ASP A 70 -1.166 1.868 -6.244 1.00 12.22 O ATOM 1109 OD2 ASP A 70 0.577 2.355 -4.986 1.00 4.32 O ATOM 0 H ASP A 70 2.161 1.085 -9.353 1.00 51.11 H new ATOM 0 HA ASP A 70 -0.407 2.179 -8.720 1.00 71.31 H new ATOM 0 HB2 ASP A 70 0.953 0.504 -7.366 1.00 41.50 H new ATOM 0 HB3 ASP A 70 2.030 1.817 -6.934 1.00 41.50 H new ATOM 1114 N LYS A 71 1.981 4.227 -9.115 1.00 5.15 N ATOM 1115 CA LYS A 71 2.389 5.624 -9.063 1.00 62.25 C ATOM 1116 C LYS A 71 1.298 6.560 -9.608 1.00 12.33 C ATOM 1117 O LYS A 71 1.268 7.747 -9.284 1.00 11.34 O ATOM 1118 CB LYS A 71 3.704 5.841 -9.820 1.00 71.54 C ATOM 1119 CG LYS A 71 3.589 5.746 -11.331 1.00 41.20 C ATOM 1120 CD LYS A 71 4.917 6.066 -11.997 1.00 52.11 C ATOM 1121 CE LYS A 71 4.775 6.170 -13.504 1.00 13.32 C ATOM 1122 NZ LYS A 71 3.836 7.253 -13.898 1.00 11.30 N ATOM 0 H LYS A 71 2.540 3.646 -9.740 1.00 5.15 H new ATOM 0 HA LYS A 71 2.546 5.872 -8.013 1.00 62.25 H new ATOM 0 HB2 LYS A 71 4.099 6.823 -9.560 1.00 71.54 H new ATOM 0 HB3 LYS A 71 4.431 5.104 -9.477 1.00 71.54 H new ATOM 0 HG2 LYS A 71 3.269 4.743 -11.613 1.00 41.20 H new ATOM 0 HG3 LYS A 71 2.824 6.437 -11.686 1.00 41.20 H new ATOM 0 HD2 LYS A 71 5.306 7.004 -11.602 1.00 52.11 H new ATOM 0 HD3 LYS A 71 5.644 5.291 -11.752 1.00 52.11 H new ATOM 0 HE2 LYS A 71 5.752 6.357 -13.949 1.00 13.32 H new ATOM 0 HE3 LYS A 71 4.420 5.219 -13.902 1.00 13.32 H new ATOM 0 HZ1 LYS A 71 3.906 7.417 -14.923 1.00 11.30 H new ATOM 0 HZ2 LYS A 71 2.863 6.974 -13.657 1.00 11.30 H new ATOM 0 HZ3 LYS A 71 4.081 8.127 -13.390 1.00 11.30 H new ATOM 1136 N ALA A 72 0.388 6.008 -10.398 1.00 70.10 N ATOM 1137 CA ALA A 72 -0.667 6.792 -11.029 1.00 4.12 C ATOM 1138 C ALA A 72 -1.648 7.388 -10.009 1.00 10.40 C ATOM 1139 O ALA A 72 -2.329 8.370 -10.300 1.00 62.25 O ATOM 1140 CB ALA A 72 -1.411 5.943 -12.045 1.00 61.13 C ATOM 0 H ALA A 72 0.359 5.013 -10.619 1.00 70.10 H new ATOM 0 HA ALA A 72 -0.188 7.630 -11.535 1.00 4.12 H new ATOM 0 HB1 ALA A 72 -2.197 6.538 -12.511 1.00 61.13 H new ATOM 0 HB2 ALA A 72 -0.715 5.598 -12.810 1.00 61.13 H new ATOM 0 HB3 ALA A 72 -1.855 5.083 -11.545 1.00 61.13 H new ATOM 1146 N ARG A 73 -1.698 6.816 -8.810 1.00 53.11 N ATOM 1147 CA ARG A 73 -2.636 7.291 -7.793 1.00 14.04 C ATOM 1148 C ARG A 73 -2.172 8.589 -7.154 1.00 42.03 C ATOM 1149 O ARG A 73 -2.992 9.406 -6.737 1.00 50.01 O ATOM 1150 CB ARG A 73 -2.864 6.245 -6.690 1.00 74.12 C ATOM 1151 CG ARG A 73 -1.592 5.804 -5.981 1.00 21.43 C ATOM 1152 CD ARG A 73 -1.859 5.279 -4.580 1.00 14.52 C ATOM 1153 NE ARG A 73 -3.006 4.375 -4.523 1.00 20.24 N ATOM 1154 CZ ARG A 73 -3.050 3.256 -3.792 1.00 70.33 C ATOM 1155 NH1 ARG A 73 -1.953 2.804 -3.191 1.00 51.23 N ATOM 1156 NH2 ARG A 73 -4.184 2.569 -3.699 1.00 51.50 N ATOM 0 H ARG A 73 -1.111 6.034 -8.519 1.00 53.11 H new ATOM 0 HA ARG A 73 -3.576 7.469 -8.315 1.00 14.04 H new ATOM 0 HB2 ARG A 73 -3.555 6.654 -5.953 1.00 74.12 H new ATOM 0 HB3 ARG A 73 -3.346 5.370 -7.127 1.00 74.12 H new ATOM 0 HG2 ARG A 73 -1.102 5.028 -6.569 1.00 21.43 H new ATOM 0 HG3 ARG A 73 -0.901 6.645 -5.925 1.00 21.43 H new ATOM 0 HD2 ARG A 73 -0.973 4.758 -4.217 1.00 14.52 H new ATOM 0 HD3 ARG A 73 -2.031 6.120 -3.908 1.00 14.52 H new ATOM 0 HE ARG A 73 -3.828 4.614 -5.078 1.00 20.24 H new ATOM 0 HH11 ARG A 73 -1.073 3.311 -3.287 1.00 51.23 H new ATOM 0 HH12 ARG A 73 -1.991 1.950 -2.634 1.00 51.23 H new ATOM 0 HH21 ARG A 73 -5.019 2.895 -4.185 1.00 51.50 H new ATOM 0 HH22 ARG A 73 -4.219 1.715 -3.142 1.00 51.50 H new ATOM 1170 N TYR A 74 -0.867 8.789 -7.069 1.00 11.02 N ATOM 1171 CA TYR A 74 -0.364 9.957 -6.381 1.00 24.23 C ATOM 1172 C TYR A 74 -0.021 11.099 -7.327 1.00 1.21 C ATOM 1173 O TYR A 74 -0.162 12.259 -6.962 1.00 11.33 O ATOM 1174 CB TYR A 74 0.828 9.614 -5.477 1.00 30.41 C ATOM 1175 CG TYR A 74 2.151 9.388 -6.190 1.00 35.55 C ATOM 1176 CD1 TYR A 74 2.962 10.462 -6.550 1.00 32.22 C ATOM 1177 CD2 TYR A 74 2.601 8.110 -6.474 1.00 14.32 C ATOM 1178 CE1 TYR A 74 4.172 10.264 -7.175 1.00 15.01 C ATOM 1179 CE2 TYR A 74 3.819 7.906 -7.094 1.00 75.54 C ATOM 1180 CZ TYR A 74 4.596 8.985 -7.442 1.00 44.25 C ATOM 1181 OH TYR A 74 5.811 8.785 -8.059 1.00 11.22 O ATOM 0 H TYR A 74 -0.155 8.172 -7.459 1.00 11.02 H new ATOM 0 HA TYR A 74 -1.179 10.307 -5.748 1.00 24.23 H new ATOM 0 HB2 TYR A 74 0.958 10.421 -4.756 1.00 30.41 H new ATOM 0 HB3 TYR A 74 0.584 8.716 -4.910 1.00 30.41 H new ATOM 0 HD1 TYR A 74 2.635 11.469 -6.335 1.00 32.22 H new ATOM 0 HD2 TYR A 74 1.991 7.260 -6.207 1.00 14.32 H new ATOM 0 HE1 TYR A 74 4.784 11.109 -7.454 1.00 15.01 H new ATOM 0 HE2 TYR A 74 4.159 6.903 -7.304 1.00 75.54 H new ATOM 0 HH TYR A 74 5.964 7.824 -8.176 1.00 11.22 H new ATOM 1191 N GLU A 75 0.432 10.770 -8.542 1.00 70.25 N ATOM 1192 CA GLU A 75 0.827 11.797 -9.512 1.00 3.11 C ATOM 1193 C GLU A 75 -0.300 12.803 -9.718 1.00 74.12 C ATOM 1194 O GLU A 75 -0.127 13.993 -9.443 1.00 70.35 O ATOM 1195 CB GLU A 75 1.253 11.157 -10.834 1.00 25.14 C ATOM 1196 CG GLU A 75 2.455 10.231 -10.688 1.00 43.52 C ATOM 1197 CD GLU A 75 2.876 9.586 -11.988 1.00 64.31 C ATOM 1198 OE1 GLU A 75 2.001 9.072 -12.714 1.00 52.23 O ATOM 1199 OE2 GLU A 75 4.098 9.561 -12.281 1.00 53.35 O ATOM 0 H GLU A 75 0.534 9.811 -8.875 1.00 70.25 H new ATOM 0 HA GLU A 75 1.686 12.337 -9.114 1.00 3.11 H new ATOM 0 HB2 GLU A 75 0.415 10.594 -11.245 1.00 25.14 H new ATOM 0 HB3 GLU A 75 1.491 11.942 -11.551 1.00 25.14 H new ATOM 0 HG2 GLU A 75 3.294 10.797 -10.283 1.00 43.52 H new ATOM 0 HG3 GLU A 75 2.218 9.451 -9.964 1.00 43.52 H new ATOM 1206 N ARG A 76 -1.429 12.323 -10.247 1.00 34.30 N ATOM 1207 CA ARG A 76 -2.670 13.117 -10.377 1.00 13.02 C ATOM 1208 C ARG A 76 -2.903 14.092 -9.189 1.00 52.10 C ATOM 1209 O ARG A 76 -3.352 15.220 -9.388 1.00 33.45 O ATOM 1210 CB ARG A 76 -3.879 12.171 -10.516 1.00 30.43 C ATOM 1211 CG ARG A 76 -4.155 11.340 -9.267 1.00 63.20 C ATOM 1212 CD ARG A 76 -5.321 10.385 -9.457 1.00 52.24 C ATOM 1213 NE ARG A 76 -5.752 9.799 -8.180 1.00 11.23 N ATOM 1214 CZ ARG A 76 -6.394 8.632 -8.056 1.00 4.54 C ATOM 1215 NH1 ARG A 76 -6.654 7.896 -9.124 1.00 53.53 N ATOM 1216 NH2 ARG A 76 -6.771 8.205 -6.859 1.00 4.24 N ATOM 0 H ARG A 76 -1.516 11.370 -10.601 1.00 34.30 H new ATOM 0 HA ARG A 76 -2.558 13.731 -11.271 1.00 13.02 H new ATOM 0 HB2 ARG A 76 -4.765 12.760 -10.752 1.00 30.43 H new ATOM 0 HB3 ARG A 76 -3.709 11.500 -11.358 1.00 30.43 H new ATOM 0 HG2 ARG A 76 -3.262 10.772 -9.006 1.00 63.20 H new ATOM 0 HG3 ARG A 76 -4.366 12.005 -8.430 1.00 63.20 H new ATOM 0 HD2 ARG A 76 -6.156 10.915 -9.915 1.00 52.24 H new ATOM 0 HD3 ARG A 76 -5.033 9.590 -10.144 1.00 52.24 H new ATOM 0 HE ARG A 76 -5.547 10.319 -7.327 1.00 11.23 H new ATOM 0 HH11 ARG A 76 -6.365 8.218 -10.048 1.00 53.53 H new ATOM 0 HH12 ARG A 76 -7.144 7.007 -9.024 1.00 53.53 H new ATOM 0 HH21 ARG A 76 -6.572 8.766 -6.031 1.00 4.24 H new ATOM 0 HH22 ARG A 76 -7.260 7.315 -6.766 1.00 4.24 H new ATOM 1230 N GLU A 77 -2.611 13.645 -7.971 1.00 2.32 N ATOM 1231 CA GLU A 77 -2.804 14.474 -6.784 1.00 45.22 C ATOM 1232 C GLU A 77 -1.650 15.459 -6.586 1.00 62.43 C ATOM 1233 O GLU A 77 -1.867 16.633 -6.310 1.00 11.42 O ATOM 1234 CB GLU A 77 -2.939 13.598 -5.540 1.00 31.14 C ATOM 1235 CG GLU A 77 -4.031 12.544 -5.630 1.00 12.01 C ATOM 1236 CD GLU A 77 -5.402 13.135 -5.858 1.00 72.35 C ATOM 1237 OE1 GLU A 77 -6.044 13.564 -4.874 1.00 34.00 O ATOM 1238 OE2 GLU A 77 -5.852 13.168 -7.017 1.00 33.40 O ATOM 0 H GLU A 77 -2.240 12.714 -7.779 1.00 2.32 H new ATOM 0 HA GLU A 77 -3.720 15.045 -6.935 1.00 45.22 H new ATOM 0 HB2 GLU A 77 -1.986 13.102 -5.355 1.00 31.14 H new ATOM 0 HB3 GLU A 77 -3.138 14.237 -4.680 1.00 31.14 H new ATOM 0 HG2 GLU A 77 -3.798 11.856 -6.442 1.00 12.01 H new ATOM 0 HG3 GLU A 77 -4.041 11.960 -4.710 1.00 12.01 H new ATOM 1245 N MET A 78 -0.432 14.975 -6.755 1.00 35.44 N ATOM 1246 CA MET A 78 0.772 15.779 -6.531 1.00 13.21 C ATOM 1247 C MET A 78 0.814 16.988 -7.469 1.00 21.30 C ATOM 1248 O MET A 78 1.193 18.091 -7.070 1.00 5.43 O ATOM 1249 CB MET A 78 2.021 14.910 -6.738 1.00 41.12 C ATOM 1250 CG MET A 78 3.362 15.613 -6.503 1.00 63.32 C ATOM 1251 SD MET A 78 3.728 15.918 -4.752 1.00 1.33 S ATOM 1252 CE MET A 78 2.935 17.504 -4.480 1.00 1.14 C ATOM 0 H MET A 78 -0.243 14.017 -7.050 1.00 35.44 H new ATOM 0 HA MET A 78 0.750 16.149 -5.506 1.00 13.21 H new ATOM 0 HB2 MET A 78 1.959 14.051 -6.070 1.00 41.12 H new ATOM 0 HB3 MET A 78 2.008 14.523 -7.757 1.00 41.12 H new ATOM 0 HG2 MET A 78 4.160 15.007 -6.932 1.00 63.32 H new ATOM 0 HG3 MET A 78 3.362 16.564 -7.036 1.00 63.32 H new ATOM 0 HE1 MET A 78 3.485 18.060 -3.721 1.00 1.14 H new ATOM 0 HE2 MET A 78 2.927 18.071 -5.411 1.00 1.14 H new ATOM 0 HE3 MET A 78 1.911 17.346 -4.142 1.00 1.14 H new ATOM 1262 N LYS A 79 0.407 16.772 -8.705 1.00 4.30 N ATOM 1263 CA LYS A 79 0.431 17.826 -9.717 1.00 53.14 C ATOM 1264 C LYS A 79 -0.639 18.904 -9.481 1.00 3.24 C ATOM 1265 O LYS A 79 -0.598 19.965 -10.107 1.00 24.21 O ATOM 1266 CB LYS A 79 0.307 17.242 -11.130 1.00 31.42 C ATOM 1267 CG LYS A 79 -0.975 16.456 -11.383 1.00 41.44 C ATOM 1268 CD LYS A 79 -1.025 15.899 -12.808 1.00 74.33 C ATOM 1269 CE LYS A 79 -1.515 16.931 -13.836 1.00 11.54 C ATOM 1270 NZ LYS A 79 -0.689 18.168 -13.865 1.00 60.43 N ATOM 0 H LYS A 79 0.054 15.875 -9.039 1.00 4.30 H new ATOM 0 HA LYS A 79 1.401 18.316 -9.625 1.00 53.14 H new ATOM 0 HB2 LYS A 79 0.366 18.057 -11.852 1.00 31.42 H new ATOM 0 HB3 LYS A 79 1.160 16.589 -11.315 1.00 31.42 H new ATOM 0 HG2 LYS A 79 -1.046 15.636 -10.669 1.00 41.44 H new ATOM 0 HG3 LYS A 79 -1.837 17.101 -11.214 1.00 41.44 H new ATOM 0 HD2 LYS A 79 -0.031 15.553 -13.093 1.00 74.33 H new ATOM 0 HD3 LYS A 79 -1.683 15.030 -12.830 1.00 74.33 H new ATOM 0 HE2 LYS A 79 -1.512 16.477 -14.827 1.00 11.54 H new ATOM 0 HE3 LYS A 79 -2.548 17.197 -13.610 1.00 11.54 H new ATOM 0 HZ1 LYS A 79 -0.837 18.663 -14.767 1.00 60.43 H new ATOM 0 HZ2 LYS A 79 -0.967 18.790 -13.079 1.00 60.43 H new ATOM 0 HZ3 LYS A 79 0.316 17.917 -13.769 1.00 60.43 H new ATOM 1284 N THR A 80 -1.578 18.651 -8.579 1.00 64.23 N ATOM 1285 CA THR A 80 -2.631 19.624 -8.322 1.00 64.50 C ATOM 1286 C THR A 80 -2.625 20.114 -6.864 1.00 61.20 C ATOM 1287 O THR A 80 -3.169 21.174 -6.560 1.00 71.31 O ATOM 1288 CB THR A 80 -4.034 19.063 -8.687 1.00 33.41 C ATOM 1289 OG1 THR A 80 -5.018 20.107 -8.625 1.00 75.11 O ATOM 1290 CG2 THR A 80 -4.440 17.936 -7.747 1.00 54.23 C ATOM 0 H THR A 80 -1.633 17.798 -8.023 1.00 64.23 H new ATOM 0 HA THR A 80 -2.420 20.477 -8.967 1.00 64.50 H new ATOM 0 HB THR A 80 -3.978 18.669 -9.702 1.00 33.41 H new ATOM 0 HG1 THR A 80 -5.897 19.742 -8.858 1.00 75.11 H new ATOM 0 HG21 THR A 80 -5.426 17.565 -8.028 1.00 54.23 H new ATOM 0 HG22 THR A 80 -3.714 17.126 -7.815 1.00 54.23 H new ATOM 0 HG23 THR A 80 -4.471 18.309 -6.723 1.00 54.23 H new ATOM 1298 N TYR A 81 -2.006 19.353 -5.976 1.00 3.02 N ATOM 1299 CA TYR A 81 -1.966 19.713 -4.564 1.00 52.42 C ATOM 1300 C TYR A 81 -0.890 20.761 -4.299 1.00 72.41 C ATOM 1301 O TYR A 81 0.242 20.634 -4.771 1.00 15.13 O ATOM 1302 CB TYR A 81 -1.720 18.463 -3.696 1.00 73.34 C ATOM 1303 CG TYR A 81 -1.787 18.720 -2.201 1.00 21.04 C ATOM 1304 CD1 TYR A 81 -3.002 18.699 -1.529 1.00 3.43 C ATOM 1305 CD2 TYR A 81 -0.635 18.985 -1.467 1.00 54.11 C ATOM 1306 CE1 TYR A 81 -3.070 18.938 -0.169 1.00 73.01 C ATOM 1307 CE2 TYR A 81 -0.695 19.222 -0.107 1.00 44.01 C ATOM 1308 CZ TYR A 81 -1.914 19.198 0.537 1.00 42.32 C ATOM 1309 OH TYR A 81 -1.978 19.446 1.892 1.00 74.23 O ATOM 0 H TYR A 81 -1.525 18.483 -6.205 1.00 3.02 H new ATOM 0 HA TYR A 81 -2.932 20.141 -4.297 1.00 52.42 H new ATOM 0 HB2 TYR A 81 -2.457 17.703 -3.956 1.00 73.34 H new ATOM 0 HB3 TYR A 81 -0.740 18.053 -3.939 1.00 73.34 H new ATOM 0 HD1 TYR A 81 -3.909 18.493 -2.078 1.00 3.43 H new ATOM 0 HD2 TYR A 81 0.321 19.006 -1.968 1.00 54.11 H new ATOM 0 HE1 TYR A 81 -4.023 18.921 0.338 1.00 73.01 H new ATOM 0 HE2 TYR A 81 0.208 19.425 0.449 1.00 44.01 H new ATOM 0 HH TYR A 81 -1.076 19.609 2.238 1.00 74.23 H new ATOM 1319 N ILE A 82 -1.253 21.796 -3.563 1.00 3.01 N ATOM 1320 CA ILE A 82 -0.318 22.844 -3.196 1.00 42.20 C ATOM 1321 C ILE A 82 0.197 22.589 -1.783 1.00 23.41 C ATOM 1322 O ILE A 82 -0.548 22.732 -0.810 1.00 53.41 O ATOM 1323 CB ILE A 82 -0.959 24.270 -3.255 1.00 2.24 C ATOM 1324 CG1 ILE A 82 -1.421 24.623 -4.680 1.00 24.53 C ATOM 1325 CG2 ILE A 82 0.022 25.322 -2.749 1.00 52.42 C ATOM 1326 CD1 ILE A 82 -2.748 24.010 -5.078 1.00 44.23 C ATOM 0 H ILE A 82 -2.198 21.933 -3.205 1.00 3.01 H new ATOM 0 HA ILE A 82 0.497 22.819 -3.919 1.00 42.20 H new ATOM 0 HB ILE A 82 -1.836 24.261 -2.607 1.00 2.24 H new ATOM 0 HG12 ILE A 82 -1.495 25.707 -4.767 1.00 24.53 H new ATOM 0 HG13 ILE A 82 -0.658 24.298 -5.387 1.00 24.53 H new ATOM 0 HG21 ILE A 82 -0.443 26.307 -2.798 1.00 52.42 H new ATOM 0 HG22 ILE A 82 0.293 25.100 -1.717 1.00 52.42 H new ATOM 0 HG23 ILE A 82 0.918 25.312 -3.370 1.00 52.42 H new ATOM 0 HD11 ILE A 82 -2.997 24.310 -6.096 1.00 44.23 H new ATOM 0 HD12 ILE A 82 -2.677 22.924 -5.027 1.00 44.23 H new ATOM 0 HD13 ILE A 82 -3.527 24.354 -4.397 1.00 44.23 H new ATOM 1338 N PRO A 83 1.466 22.179 -1.649 1.00 52.41 N ATOM 1339 CA PRO A 83 2.069 21.888 -0.346 1.00 61.24 C ATOM 1340 C PRO A 83 2.178 23.135 0.535 1.00 14.31 C ATOM 1341 O PRO A 83 2.491 24.226 0.042 1.00 52.34 O ATOM 1342 CB PRO A 83 3.476 21.371 -0.701 1.00 30.53 C ATOM 1343 CG PRO A 83 3.414 21.028 -2.151 1.00 41.24 C ATOM 1344 CD PRO A 83 2.413 21.964 -2.751 1.00 4.32 C ATOM 0 HA PRO A 83 1.469 21.178 0.224 1.00 61.24 H new ATOM 0 HB2 PRO A 83 4.234 22.130 -0.508 1.00 30.53 H new ATOM 0 HB3 PRO A 83 3.738 20.499 -0.101 1.00 30.53 H new ATOM 0 HG2 PRO A 83 4.390 21.145 -2.622 1.00 41.24 H new ATOM 0 HG3 PRO A 83 3.113 19.990 -2.294 1.00 41.24 H new ATOM 0 HD2 PRO A 83 2.875 22.897 -3.075 1.00 4.32 H new ATOM 0 HD3 PRO A 83 1.926 21.530 -3.624 1.00 4.32 H new