USER MOD reduce.3.24.130724 H: found=0, std=0, add=392, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 393 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 42 SER OG : rot -137:sc= 1.32 USER MOD Set 1.2: A 44 HIS : no HE2:sc= 1.49 K(o=2.8,f=-4.9!) USER MOD Single : A 12 TYR OH : rot 71:sc= 1.05 USER MOD Single : A 15 THR OG1 : rot 36:sc= 0.578 USER MOD Single : A 18 LYS NZ :NH3+ -154:sc= -1.17 (180deg=-2.31!) USER MOD Single : A 20 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0396) USER MOD Single : A 23 GLN :FLIP amide:sc= -0.057 F(o=-0.75,f=-0.057) USER MOD Single : A 24 THR OG1 : rot 161:sc= 0.635 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 GLN : amide:sc= -1.61! K(o=-1.6!,f=-3.1) USER MOD Single : A 34 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 36 LYS NZ :NH3+ -170:sc= -0.0253 (180deg=-0.167) USER MOD Single : A 39 SER OG : rot -90:sc= -0.0944 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0.305 USER MOD Single : A 48 GLN : amide:sc= 0.42 X(o=0.42,f=-0.076) USER MOD Single : A 51 MET CE :methyl -160:sc= -0.153 (180deg=-0.621) USER MOD Single : A 54 LYS NZ :NH3+ -146:sc= 1.17 (180deg=1) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 157 N GLU A 10 -10.146 -9.240 0.049 1.00 30.11 N ATOM 158 CA GLU A 10 -9.840 -8.099 0.924 1.00 64.42 C ATOM 159 C GLU A 10 -8.502 -7.438 0.547 1.00 1.33 C ATOM 160 O GLU A 10 -7.693 -8.017 -0.181 1.00 74.20 O ATOM 161 CB GLU A 10 -9.781 -8.563 2.386 1.00 31.51 C ATOM 162 CG GLU A 10 -10.978 -9.399 2.832 1.00 11.14 C ATOM 163 CD GLU A 10 -12.304 -8.665 2.698 1.00 21.20 C ATOM 164 OE1 GLU A 10 -12.563 -7.743 3.499 1.00 14.31 O ATOM 165 OE2 GLU A 10 -13.101 -9.023 1.809 1.00 54.03 O ATOM 0 HA GLU A 10 -10.634 -7.363 0.797 1.00 64.42 H new ATOM 0 HB2 GLU A 10 -8.872 -9.146 2.533 1.00 31.51 H new ATOM 0 HB3 GLU A 10 -9.706 -7.687 3.030 1.00 31.51 H new ATOM 0 HG2 GLU A 10 -11.015 -10.314 2.240 1.00 11.14 H new ATOM 0 HG3 GLU A 10 -10.838 -9.697 3.871 1.00 11.14 H new ATOM 172 N ALA A 11 -8.282 -6.223 1.055 1.00 25.32 N ATOM 173 CA ALA A 11 -7.023 -5.496 0.839 1.00 5.43 C ATOM 174 C ALA A 11 -6.461 -4.931 2.154 1.00 52.14 C ATOM 175 O ALA A 11 -7.198 -4.719 3.121 1.00 52.25 O ATOM 176 CB ALA A 11 -7.233 -4.371 -0.165 1.00 12.00 C ATOM 0 H ALA A 11 -8.962 -5.717 1.622 1.00 25.32 H new ATOM 0 HA ALA A 11 -6.295 -6.204 0.442 1.00 5.43 H new ATOM 0 HB1 ALA A 11 -6.294 -3.839 -0.317 1.00 12.00 H new ATOM 0 HB2 ALA A 11 -7.572 -4.788 -1.113 1.00 12.00 H new ATOM 0 HB3 ALA A 11 -7.984 -3.679 0.216 1.00 12.00 H new ATOM 182 N TYR A 12 -5.152 -4.685 2.185 1.00 73.10 N ATOM 183 CA TYR A 12 -4.494 -4.118 3.371 1.00 55.11 C ATOM 184 C TYR A 12 -3.280 -3.252 2.987 1.00 14.42 C ATOM 185 O TYR A 12 -2.837 -3.253 1.837 1.00 42.54 O ATOM 186 CB TYR A 12 -4.075 -5.236 4.340 1.00 10.54 C ATOM 187 CG TYR A 12 -3.066 -6.223 3.775 1.00 74.14 C ATOM 188 CD1 TYR A 12 -3.481 -7.355 3.078 1.00 43.41 C ATOM 189 CD2 TYR A 12 -1.703 -6.029 3.952 1.00 33.04 C ATOM 190 CE1 TYR A 12 -2.565 -8.261 2.579 1.00 5.10 C ATOM 191 CE2 TYR A 12 -0.782 -6.928 3.453 1.00 44.22 C ATOM 192 CZ TYR A 12 -1.216 -8.042 2.770 1.00 54.20 C ATOM 193 OH TYR A 12 -0.294 -8.942 2.284 1.00 52.11 O ATOM 0 H TYR A 12 -4.522 -4.868 1.404 1.00 73.10 H new ATOM 0 HA TYR A 12 -5.215 -3.471 3.872 1.00 55.11 H new ATOM 0 HB2 TYR A 12 -3.655 -4.782 5.237 1.00 10.54 H new ATOM 0 HB3 TYR A 12 -4.966 -5.784 4.647 1.00 10.54 H new ATOM 0 HD1 TYR A 12 -4.536 -7.527 2.925 1.00 43.41 H new ATOM 0 HD2 TYR A 12 -1.357 -5.159 4.490 1.00 33.04 H new ATOM 0 HE1 TYR A 12 -2.903 -9.135 2.043 1.00 5.10 H new ATOM 0 HE2 TYR A 12 0.275 -6.758 3.598 1.00 44.22 H new ATOM 0 HH TYR A 12 -0.268 -8.887 1.306 1.00 52.11 H new ATOM 203 N ILE A 13 -2.738 -2.516 3.961 1.00 72.32 N ATOM 204 CA ILE A 13 -1.645 -1.566 3.712 1.00 4.02 C ATOM 205 C ILE A 13 -0.330 -2.002 4.383 1.00 40.12 C ATOM 206 O ILE A 13 -0.300 -2.318 5.576 1.00 72.13 O ATOM 207 CB ILE A 13 -2.025 -0.154 4.223 1.00 33.01 C ATOM 208 CG1 ILE A 13 -3.332 0.319 3.559 1.00 70.25 C ATOM 209 CG2 ILE A 13 -0.893 0.840 3.960 1.00 10.30 C ATOM 210 CD1 ILE A 13 -3.846 1.640 4.087 1.00 3.04 C ATOM 0 H ILE A 13 -3.039 -2.559 4.935 1.00 72.32 H new ATOM 0 HA ILE A 13 -1.489 -1.545 2.633 1.00 4.02 H new ATOM 0 HB ILE A 13 -2.183 -0.206 5.300 1.00 33.01 H new ATOM 0 HG12 ILE A 13 -3.171 0.407 2.485 1.00 70.25 H new ATOM 0 HG13 ILE A 13 -4.098 -0.442 3.705 1.00 70.25 H new ATOM 0 HG21 ILE A 13 -1.181 1.825 4.327 1.00 10.30 H new ATOM 0 HG22 ILE A 13 0.008 0.510 4.476 1.00 10.30 H new ATOM 0 HG23 ILE A 13 -0.698 0.894 2.889 1.00 10.30 H new ATOM 0 HD11 ILE A 13 -4.768 1.904 3.570 1.00 3.04 H new ATOM 0 HD12 ILE A 13 -4.041 1.553 5.156 1.00 3.04 H new ATOM 0 HD13 ILE A 13 -3.099 2.415 3.916 1.00 3.04 H new ATOM 222 N VAL A 14 0.756 -2.006 3.611 1.00 21.33 N ATOM 223 CA VAL A 14 2.093 -2.345 4.128 1.00 11.40 C ATOM 224 C VAL A 14 3.012 -1.112 4.136 1.00 75.42 C ATOM 225 O VAL A 14 3.208 -0.469 3.108 1.00 55.22 O ATOM 226 CB VAL A 14 2.753 -3.461 3.278 1.00 42.33 C ATOM 227 CG1 VAL A 14 4.139 -3.819 3.816 1.00 43.22 C ATOM 228 CG2 VAL A 14 1.857 -4.694 3.220 1.00 0.01 C ATOM 0 H VAL A 14 0.741 -1.777 2.617 1.00 21.33 H new ATOM 0 HA VAL A 14 1.961 -2.702 5.150 1.00 11.40 H new ATOM 0 HB VAL A 14 2.879 -3.081 2.264 1.00 42.33 H new ATOM 0 HG11 VAL A 14 4.577 -4.604 3.200 1.00 43.22 H new ATOM 0 HG12 VAL A 14 4.779 -2.937 3.789 1.00 43.22 H new ATOM 0 HG13 VAL A 14 4.051 -4.171 4.844 1.00 43.22 H new ATOM 0 HG21 VAL A 14 2.338 -5.465 2.619 1.00 0.01 H new ATOM 0 HG22 VAL A 14 1.691 -5.071 4.229 1.00 0.01 H new ATOM 0 HG23 VAL A 14 0.900 -4.428 2.770 1.00 0.01 H new ATOM 238 N THR A 15 3.579 -0.783 5.292 1.00 72.04 N ATOM 239 CA THR A 15 4.457 0.392 5.410 1.00 12.21 C ATOM 240 C THR A 15 5.926 0.041 5.139 1.00 52.41 C ATOM 241 O THR A 15 6.554 -0.684 5.912 1.00 12.13 O ATOM 242 CB THR A 15 4.360 1.035 6.815 1.00 32.14 C ATOM 243 OG1 THR A 15 4.690 0.068 7.827 1.00 12.42 O ATOM 244 CG2 THR A 15 2.959 1.585 7.065 1.00 45.32 C ATOM 0 H THR A 15 3.452 -1.305 6.159 1.00 72.04 H new ATOM 0 HA THR A 15 4.112 1.100 4.657 1.00 12.21 H new ATOM 0 HB THR A 15 5.071 1.860 6.860 1.00 32.14 H new ATOM 0 HG1 THR A 15 5.401 -0.520 7.498 1.00 12.42 H new ATOM 0 HG21 THR A 15 2.915 2.032 8.058 1.00 45.32 H new ATOM 0 HG22 THR A 15 2.726 2.342 6.316 1.00 45.32 H new ATOM 0 HG23 THR A 15 2.233 0.775 6.999 1.00 45.32 H new ATOM 252 N ILE A 16 6.477 0.561 4.043 1.00 41.53 N ATOM 253 CA ILE A 16 7.895 0.358 3.711 1.00 43.22 C ATOM 254 C ILE A 16 8.663 1.689 3.727 1.00 14.23 C ATOM 255 O ILE A 16 8.064 2.760 3.632 1.00 64.14 O ATOM 256 CB ILE A 16 8.075 -0.312 2.323 1.00 72.32 C ATOM 257 CG1 ILE A 16 7.625 0.634 1.195 1.00 75.53 C ATOM 258 CG2 ILE A 16 7.303 -1.630 2.262 1.00 53.24 C ATOM 259 CD1 ILE A 16 7.879 0.091 -0.196 1.00 25.11 C ATOM 0 H ILE A 16 5.966 1.128 3.366 1.00 41.53 H new ATOM 0 HA ILE A 16 8.299 -0.306 4.475 1.00 43.22 H new ATOM 0 HB ILE A 16 9.134 -0.526 2.182 1.00 72.32 H new ATOM 0 HG12 ILE A 16 6.560 0.837 1.307 1.00 75.53 H new ATOM 0 HG13 ILE A 16 8.144 1.586 1.304 1.00 75.53 H new ATOM 0 HG21 ILE A 16 7.440 -2.087 1.282 1.00 53.24 H new ATOM 0 HG22 ILE A 16 7.675 -2.306 3.032 1.00 53.24 H new ATOM 0 HG23 ILE A 16 6.243 -1.439 2.428 1.00 53.24 H new ATOM 0 HD11 ILE A 16 7.536 0.813 -0.937 1.00 25.11 H new ATOM 0 HD12 ILE A 16 8.946 -0.085 -0.328 1.00 25.11 H new ATOM 0 HD13 ILE A 16 7.338 -0.846 -0.325 1.00 25.11 H new ATOM 271 N GLU A 17 9.988 1.626 3.851 1.00 51.22 N ATOM 272 CA GLU A 17 10.817 2.839 3.843 1.00 54.42 C ATOM 273 C GLU A 17 11.899 2.766 2.759 1.00 33.13 C ATOM 274 O GLU A 17 12.732 1.857 2.750 1.00 15.20 O ATOM 275 CB GLU A 17 11.462 3.070 5.217 1.00 63.50 C ATOM 276 CG GLU A 17 10.454 3.332 6.332 1.00 14.51 C ATOM 277 CD GLU A 17 11.110 3.780 7.626 1.00 40.15 C ATOM 278 OE1 GLU A 17 11.485 2.915 8.448 1.00 75.50 O ATOM 279 OE2 GLU A 17 11.259 5.003 7.830 1.00 14.25 O ATOM 0 H GLU A 17 10.511 0.757 3.958 1.00 51.22 H new ATOM 0 HA GLU A 17 10.163 3.681 3.618 1.00 54.42 H new ATOM 0 HB2 GLU A 17 12.061 2.198 5.479 1.00 63.50 H new ATOM 0 HB3 GLU A 17 12.145 3.917 5.150 1.00 63.50 H new ATOM 0 HG2 GLU A 17 9.748 4.095 6.005 1.00 14.51 H new ATOM 0 HG3 GLU A 17 9.879 2.424 6.517 1.00 14.51 H new ATOM 286 N LYS A 18 11.880 3.736 1.850 1.00 24.04 N ATOM 287 CA LYS A 18 12.827 3.773 0.729 1.00 55.52 C ATOM 288 C LYS A 18 13.702 5.035 0.799 1.00 4.21 C ATOM 289 O LYS A 18 13.498 5.892 1.659 1.00 0.00 O ATOM 290 CB LYS A 18 12.050 3.737 -0.598 1.00 21.14 C ATOM 291 CG LYS A 18 11.027 2.600 -0.678 1.00 21.44 C ATOM 292 CD LYS A 18 10.191 2.647 -1.962 1.00 54.30 C ATOM 293 CE LYS A 18 10.893 1.997 -3.154 1.00 31.34 C ATOM 294 NZ LYS A 18 12.181 2.661 -3.502 1.00 11.31 N ATOM 0 H LYS A 18 11.218 4.512 1.864 1.00 24.04 H new ATOM 0 HA LYS A 18 13.481 2.903 0.789 1.00 55.52 H new ATOM 0 HB2 LYS A 18 11.535 4.688 -0.734 1.00 21.14 H new ATOM 0 HB3 LYS A 18 12.757 3.637 -1.421 1.00 21.14 H new ATOM 0 HG2 LYS A 18 11.547 1.644 -0.623 1.00 21.44 H new ATOM 0 HG3 LYS A 18 10.363 2.652 0.185 1.00 21.44 H new ATOM 0 HD2 LYS A 18 9.240 2.144 -1.789 1.00 54.30 H new ATOM 0 HD3 LYS A 18 9.963 3.685 -2.203 1.00 54.30 H new ATOM 0 HE2 LYS A 18 11.080 0.947 -2.930 1.00 31.34 H new ATOM 0 HE3 LYS A 18 10.230 2.025 -4.019 1.00 31.34 H new ATOM 0 HZ1 LYS A 18 12.390 2.507 -4.509 1.00 11.31 H new ATOM 0 HZ2 LYS A 18 12.107 3.681 -3.316 1.00 11.31 H new ATOM 0 HZ3 LYS A 18 12.946 2.258 -2.924 1.00 11.31 H new ATOM 308 N GLY A 19 14.671 5.150 -0.102 1.00 62.43 N ATOM 309 CA GLY A 19 15.517 6.338 -0.134 1.00 12.44 C ATOM 310 C GLY A 19 16.877 6.138 0.528 1.00 24.41 C ATOM 311 O GLY A 19 17.528 5.110 0.337 1.00 53.15 O ATOM 0 H GLY A 19 14.889 4.448 -0.809 1.00 62.43 H new ATOM 0 HA2 GLY A 19 15.668 6.638 -1.171 1.00 12.44 H new ATOM 0 HA3 GLY A 19 14.997 7.157 0.363 1.00 12.44 H new ATOM 315 N LYS A 20 17.304 7.127 1.313 1.00 34.22 N ATOM 316 CA LYS A 20 18.636 7.124 1.934 1.00 65.22 C ATOM 317 C LYS A 20 18.584 6.587 3.379 1.00 13.14 C ATOM 318 O LYS A 20 17.532 6.609 4.020 1.00 63.15 O ATOM 319 CB LYS A 20 19.227 8.554 1.926 1.00 44.11 C ATOM 320 CG LYS A 20 19.465 9.144 0.529 1.00 3.01 C ATOM 321 CD LYS A 20 18.158 9.443 -0.209 1.00 24.54 C ATOM 322 CE LYS A 20 18.402 9.992 -1.610 1.00 34.42 C ATOM 323 NZ LYS A 20 19.068 11.319 -1.588 1.00 24.31 N ATOM 0 H LYS A 20 16.744 7.949 1.538 1.00 34.22 H new ATOM 0 HA LYS A 20 19.276 6.462 1.351 1.00 65.22 H new ATOM 0 HB2 LYS A 20 18.554 9.213 2.474 1.00 44.11 H new ATOM 0 HB3 LYS A 20 20.173 8.544 2.467 1.00 44.11 H new ATOM 0 HG2 LYS A 20 20.046 10.062 0.619 1.00 3.01 H new ATOM 0 HG3 LYS A 20 20.060 8.447 -0.060 1.00 3.01 H new ATOM 0 HD2 LYS A 20 17.564 8.532 -0.276 1.00 24.54 H new ATOM 0 HD3 LYS A 20 17.575 10.163 0.365 1.00 24.54 H new ATOM 0 HE2 LYS A 20 19.017 9.289 -2.171 1.00 34.42 H new ATOM 0 HE3 LYS A 20 17.451 10.074 -2.136 1.00 34.42 H new ATOM 0 HZ1 LYS A 20 19.106 11.704 -2.553 1.00 24.31 H new ATOM 0 HZ2 LYS A 20 18.531 11.967 -0.977 1.00 24.31 H new ATOM 0 HZ3 LYS A 20 20.035 11.216 -1.218 1.00 24.31 H new ATOM 337 N PRO A 21 19.718 6.071 3.905 1.00 25.24 N ATOM 338 CA PRO A 21 19.816 5.629 5.311 1.00 12.22 C ATOM 339 C PRO A 21 19.451 6.747 6.305 1.00 13.24 C ATOM 340 O PRO A 21 20.051 7.827 6.288 1.00 42.02 O ATOM 341 CB PRO A 21 21.292 5.232 5.461 1.00 30.33 C ATOM 342 CG PRO A 21 21.738 4.911 4.075 1.00 52.10 C ATOM 343 CD PRO A 21 20.982 5.851 3.173 1.00 15.23 C ATOM 0 HA PRO A 21 19.121 4.819 5.532 1.00 12.22 H new ATOM 0 HB2 PRO A 21 21.880 6.045 5.888 1.00 30.33 H new ATOM 0 HB3 PRO A 21 21.406 4.374 6.123 1.00 30.33 H new ATOM 0 HG2 PRO A 21 22.814 5.048 3.969 1.00 52.10 H new ATOM 0 HG3 PRO A 21 21.523 3.872 3.826 1.00 52.10 H new ATOM 0 HD2 PRO A 21 21.525 6.783 3.016 1.00 15.23 H new ATOM 0 HD3 PRO A 21 20.808 5.414 2.190 1.00 15.23 H new ATOM 351 N GLY A 22 18.469 6.488 7.166 1.00 30.11 N ATOM 352 CA GLY A 22 17.992 7.514 8.090 1.00 74.13 C ATOM 353 C GLY A 22 17.023 8.490 7.429 1.00 3.43 C ATOM 354 O GLY A 22 15.866 8.606 7.837 1.00 24.22 O ATOM 0 H GLY A 22 17.994 5.589 7.243 1.00 30.11 H new ATOM 0 HA2 GLY A 22 17.500 7.036 8.937 1.00 74.13 H new ATOM 0 HA3 GLY A 22 18.844 8.066 8.487 1.00 74.13 H new ATOM 358 N GLN A 23 17.495 9.194 6.400 1.00 64.42 N ATOM 359 CA GLN A 23 16.641 10.115 5.638 1.00 61.34 C ATOM 360 C GLN A 23 15.786 9.344 4.621 1.00 41.20 C ATOM 361 O GLN A 23 16.044 9.365 3.412 1.00 43.14 O ATOM 362 CB GLN A 23 17.493 11.182 4.931 1.00 62.10 C ATOM 363 CG GLN A 23 18.353 12.012 5.880 1.00 15.11 C ATOM 364 CD GLN A 23 17.543 12.769 6.923 1.00 41.12 C ATOM 365 OE1 GLN A 23 16.345 13.193 6.570 1.00 2.35 O flip ATOM 366 NE2 GLN A 23 18.000 12.988 8.040 1.00 21.13 N flip ATOM 0 H GLN A 23 18.460 9.147 6.073 1.00 64.42 H new ATOM 0 HA GLN A 23 15.971 10.618 6.336 1.00 61.34 H new ATOM 0 HB2 GLN A 23 18.140 10.693 4.203 1.00 62.10 H new ATOM 0 HB3 GLN A 23 16.835 11.849 4.375 1.00 62.10 H new ATOM 0 HG2 GLN A 23 19.060 11.355 6.386 1.00 15.11 H new ATOM 0 HG3 GLN A 23 18.939 12.724 5.299 1.00 15.11 H new ATOM 0 HE21 GLN A 23 18.930 12.648 8.286 1.00 21.13 H new ATOM 0 HE22 GLN A 23 17.450 13.510 8.723 1.00 21.13 H new ATOM 375 N THR A 24 14.778 8.646 5.132 1.00 52.00 N ATOM 376 CA THR A 24 13.932 7.775 4.308 1.00 5.13 C ATOM 377 C THR A 24 12.603 8.429 3.934 1.00 75.42 C ATOM 378 O THR A 24 12.223 9.474 4.469 1.00 72.43 O ATOM 379 CB THR A 24 13.605 6.453 5.039 1.00 45.11 C ATOM 380 OG1 THR A 24 12.876 6.730 6.244 1.00 62.13 O ATOM 381 CG2 THR A 24 14.873 5.682 5.372 1.00 63.53 C ATOM 0 H THR A 24 14.522 8.664 6.119 1.00 52.00 H new ATOM 0 HA THR A 24 14.510 7.585 3.404 1.00 5.13 H new ATOM 0 HB THR A 24 12.996 5.839 4.375 1.00 45.11 H new ATOM 0 HG1 THR A 24 12.416 5.918 6.542 1.00 62.13 H new ATOM 0 HG21 THR A 24 14.612 4.757 5.886 1.00 63.53 H new ATOM 0 HG22 THR A 24 15.409 5.448 4.452 1.00 63.53 H new ATOM 0 HG23 THR A 24 15.509 6.288 6.017 1.00 63.53 H new ATOM 389 N VAL A 25 11.908 7.801 2.994 1.00 55.11 N ATOM 390 CA VAL A 25 10.536 8.167 2.645 1.00 62.04 C ATOM 391 C VAL A 25 9.604 6.979 2.921 1.00 60.15 C ATOM 392 O VAL A 25 9.849 5.866 2.445 1.00 35.31 O ATOM 393 CB VAL A 25 10.415 8.573 1.154 1.00 52.43 C ATOM 394 CG1 VAL A 25 8.984 8.993 0.817 1.00 42.41 C ATOM 395 CG2 VAL A 25 11.403 9.687 0.810 1.00 23.54 C ATOM 0 H VAL A 25 12.278 7.022 2.450 1.00 55.11 H new ATOM 0 HA VAL A 25 10.252 9.024 3.256 1.00 62.04 H new ATOM 0 HB VAL A 25 10.663 7.702 0.548 1.00 52.43 H new ATOM 0 HG11 VAL A 25 8.925 9.273 -0.235 1.00 42.41 H new ATOM 0 HG12 VAL A 25 8.306 8.162 1.010 1.00 42.41 H new ATOM 0 HG13 VAL A 25 8.699 9.844 1.436 1.00 42.41 H new ATOM 0 HG21 VAL A 25 11.299 9.954 -0.242 1.00 23.54 H new ATOM 0 HG22 VAL A 25 11.196 10.560 1.428 1.00 23.54 H new ATOM 0 HG23 VAL A 25 12.420 9.342 0.997 1.00 23.54 H new ATOM 405 N THR A 26 8.554 7.210 3.700 1.00 23.14 N ATOM 406 CA THR A 26 7.605 6.148 4.047 1.00 35.32 C ATOM 407 C THR A 26 6.594 5.929 2.917 1.00 63.31 C ATOM 408 O THR A 26 5.795 6.813 2.602 1.00 52.32 O ATOM 409 CB THR A 26 6.844 6.464 5.361 1.00 50.40 C ATOM 410 OG1 THR A 26 7.777 6.746 6.418 1.00 70.44 O ATOM 411 CG2 THR A 26 5.947 5.299 5.777 1.00 62.52 C ATOM 0 H THR A 26 8.335 8.120 4.105 1.00 23.14 H new ATOM 0 HA THR A 26 8.188 5.239 4.194 1.00 35.32 H new ATOM 0 HB THR A 26 6.217 7.337 5.179 1.00 50.40 H new ATOM 0 HG1 THR A 26 7.287 6.946 7.243 1.00 70.44 H new ATOM 0 HG21 THR A 26 5.428 5.552 6.701 1.00 62.52 H new ATOM 0 HG22 THR A 26 5.216 5.104 4.992 1.00 62.52 H new ATOM 0 HG23 THR A 26 6.556 4.409 5.935 1.00 62.52 H new ATOM 419 N TRP A 27 6.646 4.753 2.304 1.00 33.40 N ATOM 420 CA TRP A 27 5.737 4.402 1.212 1.00 14.13 C ATOM 421 C TRP A 27 4.720 3.350 1.666 1.00 74.21 C ATOM 422 O TRP A 27 5.080 2.330 2.257 1.00 53.33 O ATOM 423 CB TRP A 27 6.538 3.885 0.009 1.00 71.41 C ATOM 424 CG TRP A 27 7.373 4.942 -0.647 1.00 50.32 C ATOM 425 CD1 TRP A 27 8.662 5.276 -0.351 1.00 2.24 C ATOM 426 CD2 TRP A 27 6.966 5.816 -1.706 1.00 62.45 C ATOM 427 NE1 TRP A 27 9.086 6.292 -1.171 1.00 11.43 N ATOM 428 CE2 TRP A 27 8.064 6.642 -2.009 1.00 71.24 C ATOM 429 CE3 TRP A 27 5.783 5.974 -2.435 1.00 71.35 C ATOM 430 CZ2 TRP A 27 8.011 7.618 -3.001 1.00 30.10 C ATOM 431 CZ3 TRP A 27 5.732 6.940 -3.422 1.00 75.45 C ATOM 432 CH2 TRP A 27 6.841 7.750 -3.697 1.00 42.54 C ATOM 0 H TRP A 27 7.312 4.019 2.545 1.00 33.40 H new ATOM 0 HA TRP A 27 5.190 5.297 0.916 1.00 14.13 H new ATOM 0 HB2 TRP A 27 7.186 3.071 0.335 1.00 71.41 H new ATOM 0 HB3 TRP A 27 5.849 3.469 -0.726 1.00 71.41 H new ATOM 0 HD1 TRP A 27 9.262 4.809 0.417 1.00 2.24 H new ATOM 0 HE1 TRP A 27 10.013 6.717 -1.157 1.00 11.43 H new ATOM 0 HE3 TRP A 27 4.924 5.352 -2.230 1.00 71.35 H new ATOM 0 HZ2 TRP A 27 8.863 8.248 -3.213 1.00 30.10 H new ATOM 0 HZ3 TRP A 27 4.823 7.072 -3.990 1.00 75.45 H new ATOM 0 HH2 TRP A 27 6.771 8.495 -4.476 1.00 42.54 H new ATOM 443 N TYR A 28 3.450 3.601 1.387 1.00 55.42 N ATOM 444 CA TYR A 28 2.376 2.683 1.763 1.00 61.24 C ATOM 445 C TYR A 28 1.976 1.788 0.576 1.00 10.21 C ATOM 446 O TYR A 28 1.456 2.270 -0.434 1.00 74.21 O ATOM 447 CB TYR A 28 1.160 3.480 2.254 1.00 33.22 C ATOM 448 CG TYR A 28 1.449 4.394 3.435 1.00 43.34 C ATOM 449 CD1 TYR A 28 2.095 5.615 3.254 1.00 13.33 C ATOM 450 CD2 TYR A 28 1.079 4.037 4.729 1.00 2.24 C ATOM 451 CE1 TYR A 28 2.359 6.449 4.323 1.00 23.12 C ATOM 452 CE2 TYR A 28 1.340 4.869 5.801 1.00 11.22 C ATOM 453 CZ TYR A 28 1.980 6.073 5.594 1.00 52.23 C ATOM 454 OH TYR A 28 2.239 6.905 6.659 1.00 24.24 O ATOM 0 H TYR A 28 3.132 4.438 0.898 1.00 55.42 H new ATOM 0 HA TYR A 28 2.736 2.041 2.567 1.00 61.24 H new ATOM 0 HB2 TYR A 28 0.776 4.081 1.429 1.00 33.22 H new ATOM 0 HB3 TYR A 28 0.371 2.782 2.534 1.00 33.22 H new ATOM 0 HD1 TYR A 28 2.395 5.915 2.261 1.00 13.33 H new ATOM 0 HD2 TYR A 28 0.580 3.094 4.898 1.00 2.24 H new ATOM 0 HE1 TYR A 28 2.860 7.392 4.164 1.00 23.12 H new ATOM 0 HE2 TYR A 28 1.044 4.577 6.798 1.00 11.22 H new ATOM 0 HH TYR A 28 1.907 6.493 7.484 1.00 24.24 H new ATOM 464 N GLN A 29 2.223 0.488 0.707 1.00 35.55 N ATOM 465 CA GLN A 29 1.891 -0.479 -0.341 1.00 31.21 C ATOM 466 C GLN A 29 0.465 -1.012 -0.186 1.00 34.31 C ATOM 467 O GLN A 29 0.135 -1.645 0.819 1.00 53.34 O ATOM 468 CB GLN A 29 2.867 -1.663 -0.321 1.00 75.31 C ATOM 469 CG GLN A 29 4.320 -1.281 -0.571 1.00 73.35 C ATOM 470 CD GLN A 29 5.192 -2.485 -0.883 1.00 35.30 C ATOM 471 OE1 GLN A 29 4.940 -3.594 -0.416 1.00 65.12 O ATOM 472 NE2 GLN A 29 6.219 -2.286 -1.683 1.00 3.02 N ATOM 0 H GLN A 29 2.655 0.075 1.534 1.00 35.55 H new ATOM 0 HA GLN A 29 1.970 0.047 -1.292 1.00 31.21 H new ATOM 0 HB2 GLN A 29 2.796 -2.161 0.646 1.00 75.31 H new ATOM 0 HB3 GLN A 29 2.558 -2.386 -1.076 1.00 75.31 H new ATOM 0 HG2 GLN A 29 4.369 -0.576 -1.401 1.00 73.35 H new ATOM 0 HG3 GLN A 29 4.714 -0.769 0.307 1.00 73.35 H new ATOM 0 HE21 GLN A 29 6.403 -1.354 -2.055 1.00 3.02 H new ATOM 0 HE22 GLN A 29 6.831 -3.064 -1.931 1.00 3.02 H new ATOM 481 N LEU A 30 -0.374 -0.756 -1.179 1.00 33.31 N ATOM 482 CA LEU A 30 -1.713 -1.335 -1.211 1.00 35.23 C ATOM 483 C LEU A 30 -1.656 -2.773 -1.746 1.00 53.13 C ATOM 484 O LEU A 30 -1.480 -2.996 -2.946 1.00 61.41 O ATOM 485 CB LEU A 30 -2.653 -0.487 -2.079 1.00 10.35 C ATOM 486 CG LEU A 30 -4.081 -1.043 -2.235 1.00 55.32 C ATOM 487 CD1 LEU A 30 -4.762 -1.195 -0.878 1.00 72.31 C ATOM 488 CD2 LEU A 30 -4.908 -0.158 -3.163 1.00 31.13 C ATOM 0 H LEU A 30 -0.154 -0.153 -1.972 1.00 33.31 H new ATOM 0 HA LEU A 30 -2.104 -1.349 -0.193 1.00 35.23 H new ATOM 0 HB2 LEU A 30 -2.714 0.513 -1.650 1.00 10.35 H new ATOM 0 HB3 LEU A 30 -2.211 -0.382 -3.070 1.00 10.35 H new ATOM 0 HG LEU A 30 -4.009 -2.033 -2.685 1.00 55.32 H new ATOM 0 HD11 LEU A 30 -5.768 -1.589 -1.018 1.00 72.31 H new ATOM 0 HD12 LEU A 30 -4.187 -1.882 -0.257 1.00 72.31 H new ATOM 0 HD13 LEU A 30 -4.818 -0.223 -0.388 1.00 72.31 H new ATOM 0 HD21 LEU A 30 -5.913 -0.570 -3.259 1.00 31.13 H new ATOM 0 HD22 LEU A 30 -4.966 0.849 -2.749 1.00 31.13 H new ATOM 0 HD23 LEU A 30 -4.437 -0.120 -4.145 1.00 31.13 H new ATOM 500 N ARG A 31 -1.773 -3.744 -0.849 1.00 23.14 N ATOM 501 CA ARG A 31 -1.763 -5.162 -1.222 1.00 34.24 C ATOM 502 C ARG A 31 -3.120 -5.808 -0.934 1.00 20.22 C ATOM 503 O ARG A 31 -3.985 -5.199 -0.306 1.00 31.12 O ATOM 504 CB ARG A 31 -0.656 -5.904 -0.462 1.00 54.43 C ATOM 505 CG ARG A 31 0.757 -5.463 -0.836 1.00 23.45 C ATOM 506 CD ARG A 31 1.814 -6.274 -0.100 1.00 55.45 C ATOM 507 NE ARG A 31 3.155 -6.026 -0.622 1.00 52.22 N ATOM 508 CZ ARG A 31 4.064 -6.951 -0.755 1.00 21.43 C ATOM 509 NH1 ARG A 31 3.840 -8.157 -0.332 1.00 15.33 N ATOM 510 NH2 ARG A 31 5.207 -6.661 -1.280 1.00 73.34 N ATOM 0 H ARG A 31 -1.877 -3.578 0.152 1.00 23.14 H new ATOM 0 HA ARG A 31 -1.567 -5.232 -2.292 1.00 34.24 H new ATOM 0 HB2 ARG A 31 -0.801 -5.754 0.608 1.00 54.43 H new ATOM 0 HB3 ARG A 31 -0.754 -6.973 -0.651 1.00 54.43 H new ATOM 0 HG2 ARG A 31 0.899 -5.571 -1.911 1.00 23.45 H new ATOM 0 HG3 ARG A 31 0.882 -4.406 -0.603 1.00 23.45 H new ATOM 0 HD2 ARG A 31 1.787 -6.027 0.961 1.00 55.45 H new ATOM 0 HD3 ARG A 31 1.582 -7.335 -0.186 1.00 55.45 H new ATOM 0 HE ARG A 31 3.394 -5.074 -0.899 1.00 52.22 H new ATOM 0 HH11 ARG A 31 2.949 -8.386 0.108 1.00 15.33 H new ATOM 0 HH12 ARG A 31 4.555 -8.876 -0.439 1.00 15.33 H new ATOM 0 HH21 ARG A 31 5.399 -5.709 -1.591 1.00 73.34 H new ATOM 0 HH22 ARG A 31 5.919 -7.384 -1.384 1.00 73.34 H new ATOM 524 N ALA A 32 -3.303 -7.041 -1.386 1.00 61.14 N ATOM 525 CA ALA A 32 -4.564 -7.754 -1.176 1.00 32.25 C ATOM 526 C ALA A 32 -4.343 -9.127 -0.528 1.00 3.52 C ATOM 527 O ALA A 32 -3.299 -9.752 -0.704 1.00 22.30 O ATOM 528 CB ALA A 32 -5.295 -7.901 -2.502 1.00 50.31 C ATOM 0 H ALA A 32 -2.599 -7.571 -1.900 1.00 61.14 H new ATOM 0 HA ALA A 32 -5.174 -7.168 -0.488 1.00 32.25 H new ATOM 0 HB1 ALA A 32 -6.233 -8.432 -2.343 1.00 50.31 H new ATOM 0 HB2 ALA A 32 -5.502 -6.914 -2.915 1.00 50.31 H new ATOM 0 HB3 ALA A 32 -4.674 -8.463 -3.200 1.00 50.31 H new ATOM 534 N ASP A 33 -5.333 -9.582 0.236 1.00 63.40 N ATOM 535 CA ASP A 33 -5.299 -10.912 0.848 1.00 42.13 C ATOM 536 C ASP A 33 -5.504 -12.019 -0.201 1.00 21.04 C ATOM 537 O ASP A 33 -5.085 -13.162 -0.012 1.00 45.23 O ATOM 538 CB ASP A 33 -6.389 -11.015 1.917 1.00 72.42 C ATOM 539 CG ASP A 33 -6.186 -10.029 3.053 1.00 45.15 C ATOM 540 OD1 ASP A 33 -6.522 -8.841 2.885 1.00 22.23 O ATOM 541 OD2 ASP A 33 -5.700 -10.447 4.125 1.00 22.40 O ATOM 0 H ASP A 33 -6.175 -9.047 0.448 1.00 63.40 H new ATOM 0 HA ASP A 33 -4.317 -11.049 1.301 1.00 42.13 H new ATOM 0 HB2 ASP A 33 -7.362 -10.839 1.457 1.00 72.42 H new ATOM 0 HB3 ASP A 33 -6.405 -12.028 2.318 1.00 72.42 H new ATOM 546 N HIS A 34 -6.171 -11.671 -1.301 1.00 33.14 N ATOM 547 CA HIS A 34 -6.462 -12.625 -2.377 1.00 42.20 C ATOM 548 C HIS A 34 -6.110 -12.030 -3.758 1.00 20.40 C ATOM 549 O HIS A 34 -6.334 -10.844 -4.005 1.00 55.33 O ATOM 550 CB HIS A 34 -7.944 -13.038 -2.337 1.00 64.41 C ATOM 551 CG HIS A 34 -8.343 -13.720 -1.060 1.00 41.43 C ATOM 552 ND1 HIS A 34 -8.375 -15.089 -0.916 1.00 32.13 N ATOM 553 CD2 HIS A 34 -8.723 -13.214 0.140 1.00 34.02 C ATOM 554 CE1 HIS A 34 -8.751 -15.397 0.306 1.00 32.21 C ATOM 555 NE2 HIS A 34 -8.968 -14.281 0.967 1.00 63.42 N ATOM 0 H HIS A 34 -6.523 -10.729 -1.473 1.00 33.14 H new ATOM 0 HA HIS A 34 -5.844 -13.509 -2.222 1.00 42.20 H new ATOM 0 HB2 HIS A 34 -8.563 -12.152 -2.475 1.00 64.41 H new ATOM 0 HB3 HIS A 34 -8.150 -13.704 -3.175 1.00 64.41 H new ATOM 0 HD2 HIS A 34 -8.815 -12.169 0.396 1.00 34.02 H new ATOM 0 HE1 HIS A 34 -8.863 -16.396 0.700 1.00 32.21 H new ATOM 0 HE2 HIS A 34 -9.270 -14.219 1.939 1.00 63.42 H new ATOM 564 N PRO A 35 -5.563 -12.849 -4.688 1.00 5.44 N ATOM 565 CA PRO A 35 -5.295 -14.282 -4.471 1.00 60.21 C ATOM 566 C PRO A 35 -4.039 -14.545 -3.619 1.00 45.13 C ATOM 567 O PRO A 35 -3.969 -15.535 -2.889 1.00 55.11 O ATOM 568 CB PRO A 35 -5.104 -14.836 -5.902 1.00 15.54 C ATOM 569 CG PRO A 35 -5.405 -13.696 -6.833 1.00 73.13 C ATOM 570 CD PRO A 35 -5.172 -12.440 -6.039 1.00 51.24 C ATOM 0 HA PRO A 35 -6.104 -14.756 -3.916 1.00 60.21 H new ATOM 0 HB2 PRO A 35 -4.087 -15.199 -6.047 1.00 15.54 H new ATOM 0 HB3 PRO A 35 -5.772 -15.677 -6.087 1.00 15.54 H new ATOM 0 HG2 PRO A 35 -4.759 -13.728 -7.711 1.00 73.13 H new ATOM 0 HG3 PRO A 35 -6.433 -13.746 -7.191 1.00 73.13 H new ATOM 0 HD2 PRO A 35 -4.131 -12.119 -6.082 1.00 51.24 H new ATOM 0 HD3 PRO A 35 -5.777 -11.610 -6.404 1.00 51.24 H new ATOM 578 N LYS A 36 -3.056 -13.651 -3.704 1.00 21.13 N ATOM 579 CA LYS A 36 -1.783 -13.823 -2.995 1.00 51.31 C ATOM 580 C LYS A 36 -1.468 -12.612 -2.097 1.00 63.34 C ATOM 581 O LYS A 36 -1.763 -11.474 -2.456 1.00 14.41 O ATOM 582 CB LYS A 36 -0.644 -14.027 -4.008 1.00 4.21 C ATOM 583 CG LYS A 36 -0.824 -15.242 -4.917 1.00 31.43 C ATOM 584 CD LYS A 36 -0.873 -16.551 -4.134 1.00 31.30 C ATOM 585 CE LYS A 36 0.414 -16.804 -3.357 1.00 74.23 C ATOM 586 NZ LYS A 36 1.612 -16.834 -4.242 1.00 63.23 N ATOM 0 H LYS A 36 -3.114 -12.796 -4.258 1.00 21.13 H new ATOM 0 HA LYS A 36 -1.871 -14.703 -2.357 1.00 51.31 H new ATOM 0 HB2 LYS A 36 -0.559 -13.134 -4.627 1.00 4.21 H new ATOM 0 HB3 LYS A 36 0.296 -14.129 -3.465 1.00 4.21 H new ATOM 0 HG2 LYS A 36 -1.744 -15.130 -5.491 1.00 31.43 H new ATOM 0 HG3 LYS A 36 -0.004 -15.281 -5.634 1.00 31.43 H new ATOM 0 HD2 LYS A 36 -1.715 -16.527 -3.442 1.00 31.30 H new ATOM 0 HD3 LYS A 36 -1.049 -17.378 -4.822 1.00 31.30 H new ATOM 0 HE2 LYS A 36 0.540 -16.026 -2.604 1.00 74.23 H new ATOM 0 HE3 LYS A 36 0.334 -17.752 -2.825 1.00 74.23 H new ATOM 0 HZ1 LYS A 36 2.434 -17.174 -3.703 1.00 63.23 H new ATOM 0 HZ2 LYS A 36 1.436 -17.473 -5.044 1.00 63.23 H new ATOM 0 HZ3 LYS A 36 1.804 -15.876 -4.599 1.00 63.23 H new ATOM 600 N PRO A 37 -0.860 -12.841 -0.915 1.00 1.52 N ATOM 601 CA PRO A 37 -0.470 -11.755 0.005 1.00 51.34 C ATOM 602 C PRO A 37 0.433 -10.696 -0.654 1.00 62.25 C ATOM 603 O PRO A 37 0.442 -9.529 -0.254 1.00 52.10 O ATOM 604 CB PRO A 37 0.286 -12.489 1.123 1.00 35.04 C ATOM 605 CG PRO A 37 -0.238 -13.885 1.078 1.00 61.20 C ATOM 606 CD PRO A 37 -0.516 -14.171 -0.372 1.00 32.21 C ATOM 0 HA PRO A 37 -1.338 -11.194 0.350 1.00 51.34 H new ATOM 0 HB2 PRO A 37 1.363 -12.464 0.956 1.00 35.04 H new ATOM 0 HB3 PRO A 37 0.103 -12.028 2.094 1.00 35.04 H new ATOM 0 HG2 PRO A 37 0.489 -14.589 1.483 1.00 61.20 H new ATOM 0 HG3 PRO A 37 -1.144 -13.982 1.677 1.00 61.20 H new ATOM 0 HD2 PRO A 37 0.353 -14.598 -0.872 1.00 32.21 H new ATOM 0 HD3 PRO A 37 -1.335 -14.880 -0.493 1.00 32.21 H new ATOM 614 N ASP A 38 1.197 -11.108 -1.670 1.00 1.32 N ATOM 615 CA ASP A 38 2.091 -10.191 -2.383 1.00 35.23 C ATOM 616 C ASP A 38 1.418 -9.572 -3.621 1.00 13.14 C ATOM 617 O ASP A 38 2.089 -8.971 -4.463 1.00 75.31 O ATOM 618 CB ASP A 38 3.381 -10.915 -2.788 1.00 4.54 C ATOM 619 CG ASP A 38 4.206 -11.329 -1.580 1.00 73.51 C ATOM 620 OD1 ASP A 38 5.029 -10.515 -1.104 1.00 61.22 O ATOM 621 OD2 ASP A 38 4.038 -12.467 -1.099 1.00 43.11 O ATOM 0 H ASP A 38 1.214 -12.067 -2.016 1.00 1.32 H new ATOM 0 HA ASP A 38 2.333 -9.376 -1.701 1.00 35.23 H new ATOM 0 HB2 ASP A 38 3.132 -11.798 -3.376 1.00 4.54 H new ATOM 0 HB3 ASP A 38 3.977 -10.264 -3.428 1.00 4.54 H new ATOM 626 N SER A 39 0.094 -9.706 -3.732 1.00 25.11 N ATOM 627 CA SER A 39 -0.649 -9.048 -4.815 1.00 75.22 C ATOM 628 C SER A 39 -0.641 -7.525 -4.619 1.00 73.54 C ATOM 629 O SER A 39 -1.562 -6.953 -4.036 1.00 4.53 O ATOM 630 CB SER A 39 -2.095 -9.567 -4.899 1.00 25.34 C ATOM 631 OG SER A 39 -2.139 -10.943 -5.253 1.00 3.21 O ATOM 0 H SER A 39 -0.482 -10.257 -3.095 1.00 25.11 H new ATOM 0 HA SER A 39 -0.152 -9.288 -5.755 1.00 75.22 H new ATOM 0 HB2 SER A 39 -2.590 -9.422 -3.939 1.00 25.34 H new ATOM 0 HB3 SER A 39 -2.649 -8.984 -5.635 1.00 25.34 H new ATOM 0 HG SER A 39 -2.182 -11.029 -6.228 1.00 3.21 H new ATOM 637 N LEU A 40 0.430 -6.884 -5.076 1.00 12.44 N ATOM 638 CA LEU A 40 0.613 -5.438 -4.914 1.00 22.13 C ATOM 639 C LEU A 40 -0.128 -4.645 -6.000 1.00 72.11 C ATOM 640 O LEU A 40 0.108 -4.835 -7.197 1.00 42.40 O ATOM 641 CB LEU A 40 2.113 -5.099 -4.926 1.00 33.13 C ATOM 642 CG LEU A 40 2.460 -3.603 -4.826 1.00 4.42 C ATOM 643 CD1 LEU A 40 1.880 -2.991 -3.554 1.00 55.20 C ATOM 644 CD2 LEU A 40 3.975 -3.397 -4.881 1.00 70.32 C ATOM 0 H LEU A 40 1.195 -7.346 -5.568 1.00 12.44 H new ATOM 0 HA LEU A 40 0.185 -5.148 -3.954 1.00 22.13 H new ATOM 0 HB2 LEU A 40 2.591 -5.620 -4.097 1.00 33.13 H new ATOM 0 HB3 LEU A 40 2.549 -5.494 -5.844 1.00 33.13 H new ATOM 0 HG LEU A 40 2.012 -3.095 -5.680 1.00 4.42 H new ATOM 0 HD11 LEU A 40 2.140 -1.933 -3.508 1.00 55.20 H new ATOM 0 HD12 LEU A 40 0.795 -3.098 -3.560 1.00 55.20 H new ATOM 0 HD13 LEU A 40 2.290 -3.504 -2.684 1.00 55.20 H new ATOM 0 HD21 LEU A 40 4.200 -2.333 -4.809 1.00 70.32 H new ATOM 0 HD22 LEU A 40 4.444 -3.924 -4.051 1.00 70.32 H new ATOM 0 HD23 LEU A 40 4.361 -3.787 -5.823 1.00 70.32 H new ATOM 656 N ILE A 41 -1.021 -3.759 -5.575 1.00 21.14 N ATOM 657 CA ILE A 41 -1.790 -2.918 -6.494 1.00 24.13 C ATOM 658 C ILE A 41 -1.037 -1.617 -6.833 1.00 61.14 C ATOM 659 O ILE A 41 -0.886 -1.264 -8.004 1.00 45.23 O ATOM 660 CB ILE A 41 -3.178 -2.566 -5.892 1.00 43.34 C ATOM 661 CG1 ILE A 41 -3.938 -3.848 -5.496 1.00 21.31 C ATOM 662 CG2 ILE A 41 -4.002 -1.734 -6.875 1.00 22.35 C ATOM 663 CD1 ILE A 41 -4.191 -4.801 -6.648 1.00 32.54 C ATOM 0 H ILE A 41 -1.234 -3.601 -4.590 1.00 21.14 H new ATOM 0 HA ILE A 41 -1.929 -3.490 -7.411 1.00 24.13 H new ATOM 0 HB ILE A 41 -3.018 -1.970 -4.994 1.00 43.34 H new ATOM 0 HG12 ILE A 41 -3.371 -4.370 -4.725 1.00 21.31 H new ATOM 0 HG13 ILE A 41 -4.894 -3.568 -5.054 1.00 21.31 H new ATOM 0 HG21 ILE A 41 -4.970 -1.500 -6.431 1.00 22.35 H new ATOM 0 HG22 ILE A 41 -3.473 -0.808 -7.101 1.00 22.35 H new ATOM 0 HG23 ILE A 41 -4.152 -2.300 -7.794 1.00 22.35 H new ATOM 0 HD11 ILE A 41 -4.730 -5.676 -6.285 1.00 32.54 H new ATOM 0 HD12 ILE A 41 -4.786 -4.299 -7.411 1.00 32.54 H new ATOM 0 HD13 ILE A 41 -3.239 -5.113 -7.077 1.00 32.54 H new ATOM 675 N SER A 42 -0.559 -0.914 -5.799 1.00 75.30 N ATOM 676 CA SER A 42 0.139 0.374 -5.984 1.00 20.42 C ATOM 677 C SER A 42 0.745 0.891 -4.668 1.00 11.01 C ATOM 678 O SER A 42 0.200 0.649 -3.588 1.00 74.41 O ATOM 679 CB SER A 42 -0.839 1.421 -6.541 1.00 61.25 C ATOM 680 OG SER A 42 -0.258 2.717 -6.590 1.00 64.32 O ATOM 0 H SER A 42 -0.640 -1.210 -4.826 1.00 75.30 H new ATOM 0 HA SER A 42 0.954 0.209 -6.689 1.00 20.42 H new ATOM 0 HB2 SER A 42 -1.154 1.127 -7.542 1.00 61.25 H new ATOM 0 HB3 SER A 42 -1.734 1.448 -5.920 1.00 61.25 H new ATOM 0 HG SER A 42 -0.907 3.379 -6.272 1.00 64.32 H new ATOM 686 N GLU A 43 1.865 1.612 -4.764 1.00 40.31 N ATOM 687 CA GLU A 43 2.488 2.253 -3.593 1.00 31.30 C ATOM 688 C GLU A 43 2.205 3.764 -3.581 1.00 60.22 C ATOM 689 O GLU A 43 2.343 4.444 -4.599 1.00 15.02 O ATOM 690 CB GLU A 43 4.010 2.021 -3.569 1.00 11.12 C ATOM 691 CG GLU A 43 4.427 0.550 -3.622 1.00 73.14 C ATOM 692 CD GLU A 43 4.851 0.097 -5.011 1.00 53.10 C ATOM 693 OE1 GLU A 43 4.014 0.133 -5.937 1.00 34.12 O ATOM 694 OE2 GLU A 43 6.025 -0.301 -5.182 1.00 52.31 O ATOM 0 H GLU A 43 2.363 1.769 -5.640 1.00 40.31 H new ATOM 0 HA GLU A 43 2.049 1.796 -2.706 1.00 31.30 H new ATOM 0 HB2 GLU A 43 4.458 2.544 -4.414 1.00 11.12 H new ATOM 0 HB3 GLU A 43 4.419 2.469 -2.664 1.00 11.12 H new ATOM 0 HG2 GLU A 43 5.250 0.387 -2.927 1.00 73.14 H new ATOM 0 HG3 GLU A 43 3.596 -0.069 -3.283 1.00 73.14 H new ATOM 701 N HIS A 44 1.806 4.288 -2.425 1.00 24.52 N ATOM 702 CA HIS A 44 1.461 5.710 -2.286 1.00 4.23 C ATOM 703 C HIS A 44 2.207 6.358 -1.106 1.00 43.53 C ATOM 704 O HIS A 44 2.402 5.729 -0.069 1.00 75.54 O ATOM 705 CB HIS A 44 -0.054 5.858 -2.107 1.00 74.21 C ATOM 706 CG HIS A 44 -0.842 5.464 -3.323 1.00 43.14 C ATOM 707 ND1 HIS A 44 -1.506 6.373 -4.117 1.00 12.55 N ATOM 708 CD2 HIS A 44 -1.062 4.252 -3.887 1.00 14.23 C ATOM 709 CE1 HIS A 44 -2.097 5.741 -5.110 1.00 63.02 C ATOM 710 NE2 HIS A 44 -1.842 4.452 -5.000 1.00 5.10 N ATOM 0 H HIS A 44 1.712 3.750 -1.564 1.00 24.52 H new ATOM 0 HA HIS A 44 1.771 6.228 -3.194 1.00 4.23 H new ATOM 0 HB2 HIS A 44 -0.374 5.247 -1.263 1.00 74.21 H new ATOM 0 HB3 HIS A 44 -0.283 6.894 -1.855 1.00 74.21 H new ATOM 0 HD1 HIS A 44 -1.535 7.380 -3.960 1.00 12.55 H new ATOM 0 HD2 HIS A 44 -0.692 3.303 -3.528 1.00 14.23 H new ATOM 0 HE1 HIS A 44 -2.691 6.202 -5.885 1.00 63.02 H new ATOM 719 N PRO A 45 2.623 7.635 -1.247 1.00 41.14 N ATOM 720 CA PRO A 45 3.460 8.323 -0.237 1.00 64.12 C ATOM 721 C PRO A 45 2.719 8.687 1.068 1.00 30.42 C ATOM 722 O PRO A 45 3.342 8.799 2.124 1.00 61.30 O ATOM 723 CB PRO A 45 3.915 9.592 -0.971 1.00 72.41 C ATOM 724 CG PRO A 45 2.824 9.864 -1.953 1.00 74.21 C ATOM 725 CD PRO A 45 2.320 8.514 -2.400 1.00 5.14 C ATOM 0 HA PRO A 45 4.269 7.677 0.103 1.00 64.12 H new ATOM 0 HB2 PRO A 45 4.045 10.425 -0.281 1.00 72.41 H new ATOM 0 HB3 PRO A 45 4.871 9.440 -1.471 1.00 72.41 H new ATOM 0 HG2 PRO A 45 2.024 10.447 -1.496 1.00 74.21 H new ATOM 0 HG3 PRO A 45 3.196 10.441 -2.799 1.00 74.21 H new ATOM 0 HD2 PRO A 45 1.252 8.536 -2.619 1.00 5.14 H new ATOM 0 HD3 PRO A 45 2.824 8.177 -3.306 1.00 5.14 H new ATOM 733 N THR A 46 1.399 8.883 1.004 1.00 73.00 N ATOM 734 CA THR A 46 0.624 9.273 2.196 1.00 2.11 C ATOM 735 C THR A 46 -0.371 8.181 2.617 1.00 2.15 C ATOM 736 O THR A 46 -0.853 7.402 1.786 1.00 3.22 O ATOM 737 CB THR A 46 -0.168 10.588 1.977 1.00 33.23 C ATOM 738 OG1 THR A 46 -1.269 10.361 1.083 1.00 2.24 O ATOM 739 CG2 THR A 46 0.730 11.683 1.408 1.00 1.15 C ATOM 0 H THR A 46 0.846 8.781 0.153 1.00 73.00 H new ATOM 0 HA THR A 46 1.362 9.422 2.984 1.00 2.11 H new ATOM 0 HB THR A 46 -0.545 10.915 2.946 1.00 33.23 H new ATOM 0 HG1 THR A 46 -1.763 11.197 0.953 1.00 2.24 H new ATOM 0 HG21 THR A 46 0.148 12.593 1.265 1.00 1.15 H new ATOM 0 HG22 THR A 46 1.547 11.880 2.102 1.00 1.15 H new ATOM 0 HG23 THR A 46 1.137 11.359 0.450 1.00 1.15 H new ATOM 747 N ALA A 47 -0.670 8.126 3.915 1.00 4.12 N ATOM 748 CA ALA A 47 -1.647 7.175 4.455 1.00 41.01 C ATOM 749 C ALA A 47 -3.038 7.379 3.835 1.00 55.53 C ATOM 750 O ALA A 47 -3.744 6.412 3.537 1.00 13.32 O ATOM 751 CB ALA A 47 -1.721 7.296 5.974 1.00 63.42 C ATOM 0 H ALA A 47 -0.247 8.733 4.618 1.00 4.12 H new ATOM 0 HA ALA A 47 -1.312 6.171 4.194 1.00 41.01 H new ATOM 0 HB1 ALA A 47 -2.450 6.584 6.361 1.00 63.42 H new ATOM 0 HB2 ALA A 47 -0.742 7.083 6.404 1.00 63.42 H new ATOM 0 HB3 ALA A 47 -2.023 8.308 6.244 1.00 63.42 H new ATOM 757 N GLN A 48 -3.426 8.641 3.637 1.00 13.34 N ATOM 758 CA GLN A 48 -4.715 8.966 3.016 1.00 33.22 C ATOM 759 C GLN A 48 -4.789 8.415 1.584 1.00 11.21 C ATOM 760 O GLN A 48 -5.817 7.878 1.170 1.00 63.31 O ATOM 761 CB GLN A 48 -4.941 10.482 3.010 1.00 51.54 C ATOM 762 CG GLN A 48 -6.289 10.907 2.428 1.00 34.01 C ATOM 763 CD GLN A 48 -7.466 10.294 3.170 1.00 12.21 C ATOM 764 OE1 GLN A 48 -7.977 10.861 4.134 1.00 54.15 O ATOM 765 NE2 GLN A 48 -7.912 9.131 2.731 1.00 75.14 N ATOM 0 H GLN A 48 -2.868 9.454 3.897 1.00 13.34 H new ATOM 0 HA GLN A 48 -5.501 8.495 3.606 1.00 33.22 H new ATOM 0 HB2 GLN A 48 -4.864 10.855 4.031 1.00 51.54 H new ATOM 0 HB3 GLN A 48 -4.144 10.956 2.437 1.00 51.54 H new ATOM 0 HG2 GLN A 48 -6.369 11.994 2.462 1.00 34.01 H new ATOM 0 HG3 GLN A 48 -6.335 10.617 1.378 1.00 34.01 H new ATOM 0 HE21 GLN A 48 -7.468 8.684 1.929 1.00 75.14 H new ATOM 0 HE22 GLN A 48 -8.701 8.679 3.194 1.00 75.14 H new ATOM 774 N GLU A 49 -3.698 8.563 0.833 1.00 15.11 N ATOM 775 CA GLU A 49 -3.587 7.978 -0.511 1.00 52.13 C ATOM 776 C GLU A 49 -3.818 6.460 -0.481 1.00 1.10 C ATOM 777 O GLU A 49 -4.561 5.915 -1.299 1.00 33.11 O ATOM 778 CB GLU A 49 -2.195 8.272 -1.093 1.00 22.12 C ATOM 779 CG GLU A 49 -2.058 9.639 -1.749 1.00 3.35 C ATOM 780 CD GLU A 49 -2.677 9.675 -3.134 1.00 1.05 C ATOM 781 OE1 GLU A 49 -2.006 9.236 -4.095 1.00 61.23 O ATOM 782 OE2 GLU A 49 -3.831 10.122 -3.267 1.00 24.13 O ATOM 0 H GLU A 49 -2.873 9.084 1.130 1.00 15.11 H new ATOM 0 HA GLU A 49 -4.355 8.429 -1.139 1.00 52.13 H new ATOM 0 HB2 GLU A 49 -1.457 8.191 -0.295 1.00 22.12 H new ATOM 0 HB3 GLU A 49 -1.954 7.505 -1.829 1.00 22.12 H new ATOM 0 HG2 GLU A 49 -2.535 10.391 -1.120 1.00 3.35 H new ATOM 0 HG3 GLU A 49 -1.003 9.903 -1.818 1.00 3.35 H new ATOM 789 N ALA A 50 -3.164 5.786 0.462 1.00 32.22 N ATOM 790 CA ALA A 50 -3.280 4.331 0.602 1.00 63.01 C ATOM 791 C ALA A 50 -4.715 3.899 0.941 1.00 1.24 C ATOM 792 O ALA A 50 -5.280 3.026 0.283 1.00 64.13 O ATOM 793 CB ALA A 50 -2.306 3.833 1.664 1.00 24.14 C ATOM 0 H ALA A 50 -2.545 6.224 1.145 1.00 32.22 H new ATOM 0 HA ALA A 50 -3.028 3.882 -0.358 1.00 63.01 H new ATOM 0 HB1 ALA A 50 -2.397 2.751 1.763 1.00 24.14 H new ATOM 0 HB2 ALA A 50 -1.287 4.086 1.370 1.00 24.14 H new ATOM 0 HB3 ALA A 50 -2.536 4.305 2.619 1.00 24.14 H new ATOM 799 N MET A 51 -5.300 4.521 1.964 1.00 51.23 N ATOM 800 CA MET A 51 -6.669 4.197 2.393 1.00 43.41 C ATOM 801 C MET A 51 -7.703 4.508 1.296 1.00 52.24 C ATOM 802 O MET A 51 -8.652 3.750 1.093 1.00 1.33 O ATOM 803 CB MET A 51 -7.023 4.959 3.679 1.00 64.32 C ATOM 804 CG MET A 51 -6.250 4.486 4.904 1.00 10.42 C ATOM 805 SD MET A 51 -6.595 2.765 5.328 1.00 73.43 S ATOM 806 CE MET A 51 -8.363 2.834 5.640 1.00 54.43 C ATOM 0 H MET A 51 -4.851 5.253 2.514 1.00 51.23 H new ATOM 0 HA MET A 51 -6.702 3.125 2.588 1.00 43.41 H new ATOM 0 HB2 MET A 51 -6.830 6.021 3.526 1.00 64.32 H new ATOM 0 HB3 MET A 51 -8.091 4.853 3.871 1.00 64.32 H new ATOM 0 HG2 MET A 51 -5.182 4.603 4.721 1.00 10.42 H new ATOM 0 HG3 MET A 51 -6.500 5.122 5.753 1.00 10.42 H new ATOM 0 HE1 MET A 51 -8.660 1.974 6.240 1.00 54.43 H new ATOM 0 HE2 MET A 51 -8.602 3.752 6.178 1.00 54.43 H new ATOM 0 HE3 MET A 51 -8.901 2.818 4.692 1.00 54.43 H new ATOM 816 N ASP A 52 -7.508 5.624 0.590 1.00 23.51 N ATOM 817 CA ASP A 52 -8.417 6.028 -0.492 1.00 53.11 C ATOM 818 C ASP A 52 -8.390 5.005 -1.640 1.00 34.22 C ATOM 819 O ASP A 52 -9.434 4.538 -2.097 1.00 40.33 O ATOM 820 CB ASP A 52 -8.041 7.427 -1.004 1.00 61.30 C ATOM 821 CG ASP A 52 -9.044 7.970 -2.011 1.00 64.04 C ATOM 822 OD1 ASP A 52 -10.181 8.292 -1.608 1.00 74.30 O ATOM 823 OD2 ASP A 52 -8.698 8.090 -3.205 1.00 44.52 O ATOM 0 H ASP A 52 -6.730 6.265 0.746 1.00 23.51 H new ATOM 0 HA ASP A 52 -9.432 6.062 -0.096 1.00 53.11 H new ATOM 0 HB2 ASP A 52 -7.972 8.113 -0.159 1.00 61.30 H new ATOM 0 HB3 ASP A 52 -7.054 7.388 -1.465 1.00 61.30 H new ATOM 828 N ALA A 53 -7.188 4.648 -2.092 1.00 10.24 N ATOM 829 CA ALA A 53 -7.025 3.614 -3.119 1.00 23.50 C ATOM 830 C ALA A 53 -7.549 2.251 -2.629 1.00 32.33 C ATOM 831 O ALA A 53 -8.143 1.485 -3.392 1.00 73.53 O ATOM 832 CB ALA A 53 -5.563 3.507 -3.524 1.00 65.10 C ATOM 0 H ALA A 53 -6.313 5.058 -1.765 1.00 10.24 H new ATOM 0 HA ALA A 53 -7.615 3.903 -3.989 1.00 23.50 H new ATOM 0 HB1 ALA A 53 -5.452 2.737 -4.287 1.00 65.10 H new ATOM 0 HB2 ALA A 53 -5.225 4.464 -3.922 1.00 65.10 H new ATOM 0 HB3 ALA A 53 -4.963 3.244 -2.653 1.00 65.10 H new ATOM 838 N LYS A 54 -7.323 1.964 -1.347 1.00 42.23 N ATOM 839 CA LYS A 54 -7.808 0.733 -0.708 1.00 1.12 C ATOM 840 C LYS A 54 -9.331 0.591 -0.856 1.00 63.43 C ATOM 841 O LYS A 54 -9.832 -0.465 -1.245 1.00 43.32 O ATOM 842 CB LYS A 54 -7.407 0.742 0.777 1.00 31.34 C ATOM 843 CG LYS A 54 -7.851 -0.483 1.566 1.00 63.30 C ATOM 844 CD LYS A 54 -7.298 -0.453 2.991 1.00 11.24 C ATOM 845 CE LYS A 54 -7.802 -1.623 3.826 1.00 32.43 C ATOM 846 NZ LYS A 54 -9.266 -1.549 4.062 1.00 10.25 N ATOM 0 H LYS A 54 -6.800 2.575 -0.720 1.00 42.23 H new ATOM 0 HA LYS A 54 -7.351 -0.124 -1.203 1.00 1.12 H new ATOM 0 HB2 LYS A 54 -6.323 0.827 0.845 1.00 31.34 H new ATOM 0 HB3 LYS A 54 -7.827 1.631 1.247 1.00 31.34 H new ATOM 0 HG2 LYS A 54 -8.940 -0.524 1.596 1.00 63.30 H new ATOM 0 HG3 LYS A 54 -7.512 -1.387 1.060 1.00 63.30 H new ATOM 0 HD2 LYS A 54 -6.209 -0.475 2.957 1.00 11.24 H new ATOM 0 HD3 LYS A 54 -7.583 0.483 3.470 1.00 11.24 H new ATOM 0 HE2 LYS A 54 -7.563 -2.559 3.320 1.00 32.43 H new ATOM 0 HE3 LYS A 54 -7.281 -1.636 4.783 1.00 32.43 H new ATOM 0 HZ1 LYS A 54 -9.486 -1.933 5.003 1.00 10.25 H new ATOM 0 HZ2 LYS A 54 -9.576 -0.558 4.011 1.00 10.25 H new ATOM 0 HZ3 LYS A 54 -9.763 -2.105 3.337 1.00 10.25 H new ATOM 860 N LYS A 55 -10.053 1.668 -0.565 1.00 13.23 N ATOM 861 CA LYS A 55 -11.510 1.696 -0.732 1.00 4.35 C ATOM 862 C LYS A 55 -11.915 1.415 -2.187 1.00 63.10 C ATOM 863 O LYS A 55 -12.844 0.651 -2.451 1.00 12.21 O ATOM 864 CB LYS A 55 -12.060 3.062 -0.311 1.00 34.30 C ATOM 865 CG LYS A 55 -11.866 3.377 1.169 1.00 52.51 C ATOM 866 CD LYS A 55 -12.395 4.764 1.522 1.00 34.13 C ATOM 867 CE LYS A 55 -13.845 4.947 1.082 1.00 64.31 C ATOM 868 NZ LYS A 55 -14.383 6.279 1.462 1.00 2.40 N ATOM 0 H LYS A 55 -9.655 2.538 -0.211 1.00 13.23 H new ATOM 0 HA LYS A 55 -11.930 0.914 -0.099 1.00 4.35 H new ATOM 0 HB2 LYS A 55 -11.574 3.837 -0.904 1.00 34.30 H new ATOM 0 HB3 LYS A 55 -13.124 3.102 -0.545 1.00 34.30 H new ATOM 0 HG2 LYS A 55 -12.379 2.627 1.771 1.00 52.51 H new ATOM 0 HG3 LYS A 55 -10.807 3.317 1.419 1.00 52.51 H new ATOM 0 HD2 LYS A 55 -12.320 4.919 2.598 1.00 34.13 H new ATOM 0 HD3 LYS A 55 -11.773 5.522 1.047 1.00 34.13 H new ATOM 0 HE2 LYS A 55 -13.913 4.824 0.001 1.00 64.31 H new ATOM 0 HE3 LYS A 55 -14.460 4.167 1.531 1.00 64.31 H new ATOM 0 HZ1 LYS A 55 -15.370 6.359 1.143 1.00 2.40 H new ATOM 0 HZ2 LYS A 55 -14.343 6.388 2.496 1.00 2.40 H new ATOM 0 HZ3 LYS A 55 -13.813 7.024 1.013 1.00 2.40 H new ATOM 882 N ARG A 56 -11.202 2.038 -3.127 1.00 24.22 N ATOM 883 CA ARG A 56 -11.484 1.872 -4.558 1.00 72.53 C ATOM 884 C ARG A 56 -11.292 0.412 -5.001 1.00 74.32 C ATOM 885 O ARG A 56 -11.988 -0.076 -5.891 1.00 44.33 O ATOM 886 CB ARG A 56 -10.581 2.796 -5.388 1.00 64.33 C ATOM 887 CG ARG A 56 -10.692 4.268 -5.000 1.00 51.23 C ATOM 888 CD ARG A 56 -9.767 5.150 -5.831 1.00 1.24 C ATOM 889 NE ARG A 56 -9.752 6.528 -5.344 1.00 61.41 N ATOM 890 CZ ARG A 56 -10.104 7.563 -6.053 1.00 71.31 C ATOM 891 NH1 ARG A 56 -10.579 7.420 -7.244 1.00 31.21 N ATOM 892 NH2 ARG A 56 -10.006 8.744 -5.543 1.00 13.15 N ATOM 0 H ARG A 56 -10.423 2.664 -2.924 1.00 24.22 H new ATOM 0 HA ARG A 56 -12.526 2.142 -4.726 1.00 72.53 H new ATOM 0 HB2 ARG A 56 -9.545 2.476 -5.274 1.00 64.33 H new ATOM 0 HB3 ARG A 56 -10.834 2.687 -6.442 1.00 64.33 H new ATOM 0 HG2 ARG A 56 -11.722 4.600 -5.129 1.00 51.23 H new ATOM 0 HG3 ARG A 56 -10.450 4.383 -3.943 1.00 51.23 H new ATOM 0 HD2 ARG A 56 -8.756 4.744 -5.804 1.00 1.24 H new ATOM 0 HD3 ARG A 56 -10.089 5.136 -6.872 1.00 1.24 H new ATOM 0 HE ARG A 56 -9.445 6.690 -4.385 1.00 61.41 H new ATOM 0 HH11 ARG A 56 -10.683 6.487 -7.643 1.00 31.21 H new ATOM 0 HH12 ARG A 56 -10.850 8.240 -7.787 1.00 31.21 H new ATOM 0 HH21 ARG A 56 -9.655 8.862 -4.592 1.00 13.15 H new ATOM 0 HH22 ARG A 56 -10.279 9.560 -6.090 1.00 13.15 H new ATOM 906 N TYR A 57 -10.340 -0.278 -4.374 1.00 33.33 N ATOM 907 CA TYR A 57 -10.095 -1.695 -4.666 1.00 2.44 C ATOM 908 C TYR A 57 -11.151 -2.604 -4.011 1.00 45.41 C ATOM 909 O TYR A 57 -11.641 -3.543 -4.635 1.00 60.02 O ATOM 910 CB TYR A 57 -8.690 -2.116 -4.198 1.00 50.54 C ATOM 911 CG TYR A 57 -8.440 -3.616 -4.313 1.00 72.51 C ATOM 912 CD1 TYR A 57 -7.924 -4.177 -5.477 1.00 1.40 C ATOM 913 CD2 TYR A 57 -8.742 -4.471 -3.256 1.00 30.44 C ATOM 914 CE1 TYR A 57 -7.718 -5.541 -5.582 1.00 22.33 C ATOM 915 CE2 TYR A 57 -8.537 -5.832 -3.354 1.00 50.41 C ATOM 916 CZ TYR A 57 -8.027 -6.362 -4.517 1.00 3.43 C ATOM 917 OH TYR A 57 -7.832 -7.719 -4.614 1.00 24.33 O ATOM 0 H TYR A 57 -9.726 0.117 -3.662 1.00 33.33 H new ATOM 0 HA TYR A 57 -10.165 -1.814 -5.747 1.00 2.44 H new ATOM 0 HB2 TYR A 57 -7.944 -1.584 -4.788 1.00 50.54 H new ATOM 0 HB3 TYR A 57 -8.553 -1.810 -3.161 1.00 50.54 H new ATOM 0 HD1 TYR A 57 -7.680 -3.537 -6.312 1.00 1.40 H new ATOM 0 HD2 TYR A 57 -9.145 -4.061 -2.342 1.00 30.44 H new ATOM 0 HE1 TYR A 57 -7.317 -5.961 -6.493 1.00 22.33 H new ATOM 0 HE2 TYR A 57 -8.776 -6.478 -2.522 1.00 50.41 H new ATOM 0 HH TYR A 57 -8.100 -8.149 -3.775 1.00 24.33 H new ATOM 927 N GLU A 58 -11.481 -2.331 -2.749 1.00 70.20 N ATOM 928 CA GLU A 58 -12.404 -3.189 -1.987 1.00 12.54 C ATOM 929 C GLU A 58 -13.878 -2.912 -2.323 1.00 14.22 C ATOM 930 O GLU A 58 -14.781 -3.467 -1.688 1.00 2.52 O ATOM 931 CB GLU A 58 -12.175 -3.016 -0.484 1.00 75.13 C ATOM 932 CG GLU A 58 -10.791 -3.454 -0.024 1.00 61.22 C ATOM 933 CD GLU A 58 -10.638 -3.394 1.481 1.00 5.11 C ATOM 934 OE1 GLU A 58 -10.751 -2.291 2.045 1.00 1.31 O ATOM 935 OE2 GLU A 58 -10.407 -4.447 2.112 1.00 3.22 O ATOM 0 H GLU A 58 -11.128 -1.527 -2.230 1.00 70.20 H new ATOM 0 HA GLU A 58 -12.190 -4.218 -2.276 1.00 12.54 H new ATOM 0 HB2 GLU A 58 -12.322 -1.968 -0.221 1.00 75.13 H new ATOM 0 HB3 GLU A 58 -12.927 -3.589 0.058 1.00 75.13 H new ATOM 0 HG2 GLU A 58 -10.603 -4.472 -0.365 1.00 61.22 H new ATOM 0 HG3 GLU A 58 -10.038 -2.817 -0.489 1.00 61.22 H new ATOM 942 N ASP A 59 -14.123 -2.056 -3.305 1.00 63.42 N ATOM 943 CA ASP A 59 -15.482 -1.806 -3.776 1.00 2.34 C ATOM 944 C ASP A 59 -16.080 -3.113 -4.347 1.00 5.14 C ATOM 945 O ASP A 59 -15.394 -3.847 -5.068 1.00 11.20 O ATOM 946 CB ASP A 59 -15.470 -0.685 -4.825 1.00 35.12 C ATOM 947 CG ASP A 59 -16.814 0.011 -4.954 1.00 34.34 C ATOM 948 OD1 ASP A 59 -17.149 0.833 -4.076 1.00 52.12 O ATOM 949 OD2 ASP A 59 -17.539 -0.247 -5.936 1.00 12.20 O ATOM 0 H ASP A 59 -13.402 -1.523 -3.791 1.00 63.42 H new ATOM 0 HA ASP A 59 -16.110 -1.481 -2.946 1.00 2.34 H new ATOM 0 HB2 ASP A 59 -14.710 0.049 -4.558 1.00 35.12 H new ATOM 0 HB3 ASP A 59 -15.186 -1.101 -5.792 1.00 35.12 H new