USER MOD reduce.3.24.130724 H: found=0, std=0, add=392, rem=0, adj=13 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= 1.33 USER MOD Set 1.2: A 44 HIS : no HE2:sc= 0.859 K(o=2.2,f=-5.7!) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 34:sc= 0.73 USER MOD Single : A 18 LYS NZ :NH3+ 174:sc= 1.17 (180deg=1.12) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= -0.0871 X(o=-0.087,f=-0.046) USER MOD Single : A 24 THR OG1 : rot -139:sc= 0.0508 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= -0.68! C(o=-0.68!,f=-9.5!) USER MOD Single : A 34 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot -130:sc= 0 USER MOD Single : A 46 THR OG1 : rot -77:sc= -0.277 USER MOD Single : A 48 GLN : amide:sc= -2.49! K(o=-2.5!,f=-0.0098) USER MOD Single : A 51 MET CE :methyl -157:sc= 0 (180deg=-0.165) USER MOD Single : A 54 LYS NZ :NH3+ 163:sc= 1.78 (180deg=1.57) 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 -11.240 -7.893 0.506 1.00 32.45 N ATOM 158 CA GLU A 10 -10.622 -6.916 1.409 1.00 73.03 C ATOM 159 C GLU A 10 -9.124 -6.731 1.108 1.00 34.55 C ATOM 160 O GLU A 10 -8.455 -7.649 0.628 1.00 41.52 O ATOM 161 CB GLU A 10 -10.821 -7.353 2.872 1.00 25.25 C ATOM 162 CG GLU A 10 -10.181 -6.413 3.892 1.00 11.41 C ATOM 163 CD GLU A 10 -10.446 -6.824 5.331 1.00 72.13 C ATOM 164 OE1 GLU A 10 -9.698 -7.675 5.862 1.00 42.45 O ATOM 165 OE2 GLU A 10 -11.411 -6.307 5.935 1.00 64.02 O ATOM 0 HA GLU A 10 -11.111 -5.955 1.248 1.00 73.03 H new ATOM 0 HB2 GLU A 10 -11.889 -7.423 3.078 1.00 25.25 H new ATOM 0 HB3 GLU A 10 -10.405 -8.352 3.002 1.00 25.25 H new ATOM 0 HG2 GLU A 10 -9.105 -6.381 3.722 1.00 11.41 H new ATOM 0 HG3 GLU A 10 -10.559 -5.403 3.734 1.00 11.41 H new ATOM 172 N ALA A 11 -8.615 -5.531 1.386 1.00 34.34 N ATOM 173 CA ALA A 11 -7.194 -5.211 1.209 1.00 72.13 C ATOM 174 C ALA A 11 -6.585 -4.675 2.513 1.00 24.03 C ATOM 175 O ALA A 11 -7.294 -4.471 3.497 1.00 62.12 O ATOM 176 CB ALA A 11 -7.029 -4.191 0.092 1.00 4.23 C ATOM 0 H ALA A 11 -9.172 -4.753 1.740 1.00 34.34 H new ATOM 0 HA ALA A 11 -6.665 -6.125 0.940 1.00 72.13 H new ATOM 0 HB1 ALA A 11 -5.972 -3.958 -0.034 1.00 4.23 H new ATOM 0 HB2 ALA A 11 -7.423 -4.602 -0.837 1.00 4.23 H new ATOM 0 HB3 ALA A 11 -7.573 -3.282 0.346 1.00 4.23 H new ATOM 182 N TYR A 12 -5.276 -4.440 2.521 1.00 12.11 N ATOM 183 CA TYR A 12 -4.604 -3.869 3.696 1.00 42.22 C ATOM 184 C TYR A 12 -3.402 -2.999 3.296 1.00 21.15 C ATOM 185 O TYR A 12 -2.793 -3.200 2.244 1.00 44.23 O ATOM 186 CB TYR A 12 -4.172 -4.981 4.669 1.00 41.41 C ATOM 187 CG TYR A 12 -3.317 -6.072 4.043 1.00 43.13 C ATOM 188 CD1 TYR A 12 -1.928 -5.975 4.019 1.00 65.32 C ATOM 189 CD2 TYR A 12 -3.900 -7.208 3.486 1.00 31.11 C ATOM 190 CE1 TYR A 12 -1.152 -6.971 3.459 1.00 24.03 C ATOM 191 CE2 TYR A 12 -3.128 -8.207 2.927 1.00 74.24 C ATOM 192 CZ TYR A 12 -1.756 -8.086 2.914 1.00 64.20 C ATOM 193 OH TYR A 12 -0.981 -9.083 2.357 1.00 70.14 O ATOM 0 H TYR A 12 -4.657 -4.633 1.733 1.00 12.11 H new ATOM 0 HA TYR A 12 -5.321 -3.223 4.203 1.00 42.22 H new ATOM 0 HB2 TYR A 12 -3.618 -4.530 5.492 1.00 41.41 H new ATOM 0 HB3 TYR A 12 -5.064 -5.438 5.098 1.00 41.41 H new ATOM 0 HD1 TYR A 12 -1.449 -5.106 4.446 1.00 65.32 H new ATOM 0 HD2 TYR A 12 -4.975 -7.309 3.492 1.00 31.11 H new ATOM 0 HE1 TYR A 12 -0.076 -6.878 3.448 1.00 24.03 H new ATOM 0 HE2 TYR A 12 -3.599 -9.081 2.501 1.00 74.24 H new ATOM 0 HH TYR A 12 -1.560 -9.798 2.019 1.00 70.14 H new ATOM 203 N ILE A 13 -3.073 -2.027 4.146 1.00 61.42 N ATOM 204 CA ILE A 13 -1.991 -1.072 3.874 1.00 74.33 C ATOM 205 C ILE A 13 -0.710 -1.432 4.650 1.00 71.40 C ATOM 206 O ILE A 13 -0.761 -1.759 5.838 1.00 5.43 O ATOM 207 CB ILE A 13 -2.426 0.370 4.252 1.00 1.11 C ATOM 208 CG1 ILE A 13 -3.731 0.748 3.526 1.00 62.13 C ATOM 209 CG2 ILE A 13 -1.317 1.372 3.928 1.00 54.22 C ATOM 210 CD1 ILE A 13 -4.298 2.094 3.940 1.00 64.13 C ATOM 0 H ILE A 13 -3.544 -1.877 5.038 1.00 61.42 H new ATOM 0 HA ILE A 13 -1.779 -1.123 2.806 1.00 74.33 H new ATOM 0 HB ILE A 13 -2.609 0.402 5.326 1.00 1.11 H new ATOM 0 HG12 ILE A 13 -3.548 0.757 2.452 1.00 62.13 H new ATOM 0 HG13 ILE A 13 -4.477 -0.023 3.716 1.00 62.13 H new ATOM 0 HG21 ILE A 13 -1.643 2.376 4.201 1.00 54.22 H new ATOM 0 HG22 ILE A 13 -0.420 1.116 4.491 1.00 54.22 H new ATOM 0 HG23 ILE A 13 -1.097 1.339 2.861 1.00 54.22 H new ATOM 0 HD11 ILE A 13 -5.216 2.288 3.385 1.00 64.13 H new ATOM 0 HD12 ILE A 13 -4.515 2.085 5.008 1.00 64.13 H new ATOM 0 HD13 ILE A 13 -3.571 2.877 3.724 1.00 64.13 H new ATOM 222 N VAL A 14 0.435 -1.370 3.972 1.00 64.41 N ATOM 223 CA VAL A 14 1.733 -1.666 4.595 1.00 74.13 C ATOM 224 C VAL A 14 2.669 -0.447 4.538 1.00 40.13 C ATOM 225 O VAL A 14 2.735 0.245 3.527 1.00 41.10 O ATOM 226 CB VAL A 14 2.424 -2.872 3.906 1.00 55.10 C ATOM 227 CG1 VAL A 14 3.755 -3.198 4.583 1.00 55.10 C ATOM 228 CG2 VAL A 14 1.502 -4.091 3.897 1.00 52.12 C ATOM 0 H VAL A 14 0.494 -1.116 2.986 1.00 64.41 H new ATOM 0 HA VAL A 14 1.536 -1.916 5.638 1.00 74.13 H new ATOM 0 HB VAL A 14 2.633 -2.598 2.872 1.00 55.10 H new ATOM 0 HG11 VAL A 14 4.220 -4.047 4.082 1.00 55.10 H new ATOM 0 HG12 VAL A 14 4.416 -2.334 4.521 1.00 55.10 H new ATOM 0 HG13 VAL A 14 3.580 -3.446 5.630 1.00 55.10 H new ATOM 0 HG21 VAL A 14 2.006 -4.925 3.409 1.00 52.12 H new ATOM 0 HG22 VAL A 14 1.253 -4.367 4.922 1.00 52.12 H new ATOM 0 HG23 VAL A 14 0.588 -3.852 3.354 1.00 52.12 H new ATOM 238 N THR A 15 3.392 -0.194 5.624 1.00 35.30 N ATOM 239 CA THR A 15 4.342 0.930 5.688 1.00 73.24 C ATOM 240 C THR A 15 5.789 0.456 5.490 1.00 52.11 C ATOM 241 O THR A 15 6.309 -0.318 6.294 1.00 12.02 O ATOM 242 CB THR A 15 4.255 1.668 7.046 1.00 73.02 C ATOM 243 OG1 THR A 15 4.593 0.774 8.120 1.00 10.43 O ATOM 244 CG2 THR A 15 2.856 2.232 7.276 1.00 44.52 C ATOM 0 H THR A 15 3.344 -0.749 6.478 1.00 35.30 H new ATOM 0 HA THR A 15 4.066 1.610 4.882 1.00 73.24 H new ATOM 0 HB THR A 15 4.965 2.495 7.023 1.00 73.02 H new ATOM 0 HG1 THR A 15 5.274 0.139 7.815 1.00 10.43 H new ATOM 0 HG21 THR A 15 2.824 2.745 8.237 1.00 44.52 H new ATOM 0 HG22 THR A 15 2.612 2.936 6.481 1.00 44.52 H new ATOM 0 HG23 THR A 15 2.131 1.418 7.275 1.00 44.52 H new ATOM 252 N ILE A 16 6.437 0.924 4.424 1.00 72.53 N ATOM 253 CA ILE A 16 7.837 0.565 4.147 1.00 41.31 C ATOM 254 C ILE A 16 8.744 1.808 4.108 1.00 3.54 C ATOM 255 O ILE A 16 8.262 2.942 4.083 1.00 71.13 O ATOM 256 CB ILE A 16 7.973 -0.190 2.799 1.00 1.00 C ATOM 257 CG1 ILE A 16 7.568 0.720 1.630 1.00 24.14 C ATOM 258 CG2 ILE A 16 7.130 -1.468 2.809 1.00 62.51 C ATOM 259 CD1 ILE A 16 7.809 0.107 0.268 1.00 63.44 C ATOM 0 H ILE A 16 6.020 1.552 3.736 1.00 72.53 H new ATOM 0 HA ILE A 16 8.154 -0.086 4.962 1.00 41.31 H new ATOM 0 HB ILE A 16 9.017 -0.473 2.666 1.00 1.00 H new ATOM 0 HG12 ILE A 16 6.511 0.969 1.724 1.00 24.14 H new ATOM 0 HG13 ILE A 16 8.123 1.655 1.701 1.00 24.14 H new ATOM 0 HG21 ILE A 16 7.239 -1.983 1.855 1.00 62.51 H new ATOM 0 HG22 ILE A 16 7.468 -2.120 3.614 1.00 62.51 H new ATOM 0 HG23 ILE A 16 6.082 -1.212 2.965 1.00 62.51 H new ATOM 0 HD11 ILE A 16 7.499 0.808 -0.507 1.00 63.44 H new ATOM 0 HD12 ILE A 16 8.870 -0.116 0.152 1.00 63.44 H new ATOM 0 HD13 ILE A 16 7.232 -0.813 0.176 1.00 63.44 H new ATOM 271 N GLU A 17 10.058 1.582 4.102 1.00 14.21 N ATOM 272 CA GLU A 17 11.044 2.672 4.006 1.00 34.40 C ATOM 273 C GLU A 17 11.864 2.568 2.707 1.00 2.21 C ATOM 274 O GLU A 17 12.442 1.520 2.411 1.00 0.35 O ATOM 275 CB GLU A 17 12.000 2.635 5.208 1.00 0.23 C ATOM 276 CG GLU A 17 11.320 2.813 6.561 1.00 62.12 C ATOM 277 CD GLU A 17 12.300 2.715 7.719 1.00 14.32 C ATOM 278 OE1 GLU A 17 12.641 1.581 8.124 1.00 15.25 O ATOM 279 OE2 GLU A 17 12.749 3.766 8.224 1.00 11.02 O ATOM 0 H GLU A 17 10.471 0.651 4.163 1.00 14.21 H new ATOM 0 HA GLU A 17 10.495 3.613 4.002 1.00 34.40 H new ATOM 0 HB2 GLU A 17 12.531 1.683 5.205 1.00 0.23 H new ATOM 0 HB3 GLU A 17 12.748 3.418 5.086 1.00 0.23 H new ATOM 0 HG2 GLU A 17 10.823 3.783 6.590 1.00 62.12 H new ATOM 0 HG3 GLU A 17 10.546 2.055 6.678 1.00 62.12 H new ATOM 286 N LYS A 18 11.908 3.652 1.935 1.00 10.12 N ATOM 287 CA LYS A 18 12.728 3.706 0.711 1.00 63.11 C ATOM 288 C LYS A 18 13.595 4.976 0.674 1.00 44.40 C ATOM 289 O LYS A 18 13.388 5.904 1.458 1.00 61.20 O ATOM 290 CB LYS A 18 11.836 3.631 -0.541 1.00 23.24 C ATOM 291 CG LYS A 18 11.229 2.250 -0.783 1.00 64.33 C ATOM 292 CD LYS A 18 10.429 2.196 -2.082 1.00 74.54 C ATOM 293 CE LYS A 18 9.995 0.771 -2.429 1.00 21.42 C ATOM 294 NZ LYS A 18 9.194 0.714 -3.684 1.00 74.13 N ATOM 0 H LYS A 18 11.388 4.508 2.129 1.00 10.12 H new ATOM 0 HA LYS A 18 13.395 2.844 0.719 1.00 63.11 H new ATOM 0 HB2 LYS A 18 11.031 4.360 -0.447 1.00 23.24 H new ATOM 0 HB3 LYS A 18 12.424 3.917 -1.413 1.00 23.24 H new ATOM 0 HG2 LYS A 18 12.024 1.505 -0.816 1.00 64.33 H new ATOM 0 HG3 LYS A 18 10.581 1.987 0.053 1.00 64.33 H new ATOM 0 HD2 LYS A 18 9.548 2.831 -1.992 1.00 74.54 H new ATOM 0 HD3 LYS A 18 11.031 2.600 -2.896 1.00 74.54 H new ATOM 0 HE2 LYS A 18 10.878 0.140 -2.535 1.00 21.42 H new ATOM 0 HE3 LYS A 18 9.408 0.362 -1.607 1.00 21.42 H new ATOM 0 HZ1 LYS A 18 9.009 -0.279 -3.933 1.00 74.13 H new ATOM 0 HZ2 LYS A 18 8.291 1.209 -3.542 1.00 74.13 H new ATOM 0 HZ3 LYS A 18 9.722 1.172 -4.454 1.00 74.13 H new ATOM 308 N GLY A 19 14.571 5.006 -0.233 1.00 3.30 N ATOM 309 CA GLY A 19 15.459 6.162 -0.352 1.00 53.33 C ATOM 310 C GLY A 19 16.812 5.954 0.330 1.00 2.12 C ATOM 311 O GLY A 19 17.430 4.892 0.197 1.00 53.45 O ATOM 0 H GLY A 19 14.766 4.251 -0.890 1.00 3.30 H new ATOM 0 HA2 GLY A 19 15.621 6.381 -1.407 1.00 53.33 H new ATOM 0 HA3 GLY A 19 14.970 7.034 0.083 1.00 53.33 H new ATOM 315 N LYS A 20 17.286 6.971 1.046 1.00 0.33 N ATOM 316 CA LYS A 20 18.563 6.889 1.764 1.00 54.11 C ATOM 317 C LYS A 20 18.435 6.036 3.038 1.00 73.01 C ATOM 318 O LYS A 20 17.384 6.023 3.674 1.00 74.21 O ATOM 319 CB LYS A 20 19.055 8.298 2.122 1.00 63.04 C ATOM 320 CG LYS A 20 19.404 9.155 0.910 1.00 61.34 C ATOM 321 CD LYS A 20 20.569 8.568 0.120 1.00 31.04 C ATOM 322 CE LYS A 20 20.952 9.444 -1.066 1.00 41.10 C ATOM 323 NZ LYS A 20 22.131 8.901 -1.789 1.00 65.42 N ATOM 0 H LYS A 20 16.806 7.865 1.147 1.00 0.33 H new ATOM 0 HA LYS A 20 19.289 6.408 1.108 1.00 54.11 H new ATOM 0 HB2 LYS A 20 18.285 8.805 2.704 1.00 63.04 H new ATOM 0 HB3 LYS A 20 19.934 8.214 2.761 1.00 63.04 H new ATOM 0 HG2 LYS A 20 18.532 9.241 0.262 1.00 61.34 H new ATOM 0 HG3 LYS A 20 19.658 10.163 1.238 1.00 61.34 H new ATOM 0 HD2 LYS A 20 21.430 8.451 0.777 1.00 31.04 H new ATOM 0 HD3 LYS A 20 20.301 7.573 -0.235 1.00 31.04 H new ATOM 0 HE2 LYS A 20 20.108 9.519 -1.751 1.00 41.10 H new ATOM 0 HE3 LYS A 20 21.171 10.453 -0.718 1.00 41.10 H new ATOM 0 HZ1 LYS A 20 22.364 9.522 -2.590 1.00 65.42 H new ATOM 0 HZ2 LYS A 20 22.943 8.852 -1.141 1.00 65.42 H new ATOM 0 HZ3 LYS A 20 21.913 7.948 -2.143 1.00 65.42 H new ATOM 337 N PRO A 21 19.508 5.309 3.426 1.00 74.03 N ATOM 338 CA PRO A 21 19.508 4.468 4.643 1.00 23.34 C ATOM 339 C PRO A 21 19.080 5.237 5.909 1.00 11.52 C ATOM 340 O PRO A 21 18.273 4.749 6.703 1.00 42.10 O ATOM 341 CB PRO A 21 20.970 4.011 4.755 1.00 41.53 C ATOM 342 CG PRO A 21 21.488 4.063 3.359 1.00 54.34 C ATOM 343 CD PRO A 21 20.799 5.234 2.710 1.00 11.34 C ATOM 0 HA PRO A 21 18.791 3.650 4.567 1.00 23.34 H new ATOM 0 HB2 PRO A 21 21.540 4.665 5.414 1.00 41.53 H new ATOM 0 HB3 PRO A 21 21.040 3.004 5.167 1.00 41.53 H new ATOM 0 HG2 PRO A 21 22.570 4.191 3.348 1.00 54.34 H new ATOM 0 HG3 PRO A 21 21.271 3.137 2.826 1.00 54.34 H new ATOM 0 HD2 PRO A 21 21.375 6.152 2.822 1.00 11.34 H new ATOM 0 HD3 PRO A 21 20.657 5.075 1.641 1.00 11.34 H new ATOM 351 N GLY A 22 19.648 6.427 6.104 1.00 45.13 N ATOM 352 CA GLY A 22 19.241 7.285 7.214 1.00 73.24 C ATOM 353 C GLY A 22 18.015 8.133 6.888 1.00 2.53 C ATOM 354 O GLY A 22 17.027 8.128 7.627 1.00 12.20 O ATOM 0 H GLY A 22 20.384 6.815 5.514 1.00 45.13 H new ATOM 0 HA2 GLY A 22 19.028 6.667 8.086 1.00 73.24 H new ATOM 0 HA3 GLY A 22 20.069 7.941 7.483 1.00 73.24 H new ATOM 358 N GLN A 23 18.077 8.865 5.776 1.00 23.23 N ATOM 359 CA GLN A 23 16.948 9.676 5.313 1.00 33.50 C ATOM 360 C GLN A 23 15.955 8.828 4.505 1.00 62.21 C ATOM 361 O GLN A 23 15.939 8.867 3.271 1.00 21.40 O ATOM 362 CB GLN A 23 17.446 10.857 4.464 1.00 55.02 C ATOM 363 CG GLN A 23 18.330 11.842 5.221 1.00 51.03 C ATOM 364 CD GLN A 23 17.620 12.479 6.406 1.00 33.23 C ATOM 365 OE1 GLN A 23 16.958 13.505 6.268 1.00 54.31 O ATOM 366 NE2 GLN A 23 17.758 11.894 7.577 1.00 45.43 N ATOM 0 H GLN A 23 18.900 8.914 5.176 1.00 23.23 H new ATOM 0 HA GLN A 23 16.432 10.065 6.191 1.00 33.50 H new ATOM 0 HB2 GLN A 23 18.002 10.468 3.611 1.00 55.02 H new ATOM 0 HB3 GLN A 23 16.584 11.392 4.065 1.00 55.02 H new ATOM 0 HG2 GLN A 23 19.223 11.326 5.573 1.00 51.03 H new ATOM 0 HG3 GLN A 23 18.662 12.624 4.538 1.00 51.03 H new ATOM 0 HE21 GLN A 23 18.314 11.043 7.660 1.00 45.43 H new ATOM 0 HE22 GLN A 23 17.309 12.292 8.402 1.00 45.43 H new ATOM 375 N THR A 24 15.147 8.042 5.207 1.00 51.42 N ATOM 376 CA THR A 24 14.147 7.181 4.560 1.00 33.41 C ATOM 377 C THR A 24 12.817 7.913 4.352 1.00 65.43 C ATOM 378 O THR A 24 12.473 8.833 5.094 1.00 52.31 O ATOM 379 CB THR A 24 13.862 5.897 5.379 1.00 62.10 C ATOM 380 OG1 THR A 24 13.245 6.231 6.633 1.00 21.45 O ATOM 381 CG2 THR A 24 15.141 5.104 5.631 1.00 63.00 C ATOM 0 H THR A 24 15.160 7.979 6.225 1.00 51.42 H new ATOM 0 HA THR A 24 14.577 6.909 3.596 1.00 33.41 H new ATOM 0 HB THR A 24 13.182 5.276 4.795 1.00 62.10 H new ATOM 0 HG1 THR A 24 13.624 5.673 7.343 1.00 21.45 H new ATOM 0 HG21 THR A 24 14.907 4.209 6.208 1.00 63.00 H new ATOM 0 HG22 THR A 24 15.584 4.815 4.678 1.00 63.00 H new ATOM 0 HG23 THR A 24 15.847 5.720 6.188 1.00 63.00 H new ATOM 389 N VAL A 25 12.079 7.500 3.331 1.00 41.24 N ATOM 390 CA VAL A 25 10.732 8.012 3.073 1.00 54.02 C ATOM 391 C VAL A 25 9.702 6.887 3.243 1.00 3.23 C ATOM 392 O VAL A 25 9.863 5.803 2.679 1.00 3.21 O ATOM 393 CB VAL A 25 10.618 8.599 1.642 1.00 12.54 C ATOM 394 CG1 VAL A 25 9.215 9.148 1.379 1.00 62.32 C ATOM 395 CG2 VAL A 25 11.679 9.677 1.418 1.00 23.11 C ATOM 0 H VAL A 25 12.393 6.802 2.657 1.00 41.24 H new ATOM 0 HA VAL A 25 10.534 8.808 3.791 1.00 54.02 H new ATOM 0 HB VAL A 25 10.795 7.792 0.931 1.00 12.54 H new ATOM 0 HG11 VAL A 25 9.166 9.553 0.368 1.00 62.32 H new ATOM 0 HG12 VAL A 25 8.485 8.346 1.484 1.00 62.32 H new ATOM 0 HG13 VAL A 25 8.993 9.938 2.097 1.00 62.32 H new ATOM 0 HG21 VAL A 25 11.584 10.077 0.409 1.00 23.11 H new ATOM 0 HG22 VAL A 25 11.540 10.480 2.142 1.00 23.11 H new ATOM 0 HG23 VAL A 25 12.671 9.243 1.544 1.00 23.11 H new ATOM 405 N THR A 26 8.656 7.139 4.024 1.00 10.20 N ATOM 406 CA THR A 26 7.620 6.128 4.267 1.00 1.52 C ATOM 407 C THR A 26 6.694 5.969 3.054 1.00 4.15 C ATOM 408 O THR A 26 5.976 6.899 2.685 1.00 43.33 O ATOM 409 CB THR A 26 6.748 6.471 5.500 1.00 43.15 C ATOM 410 OG1 THR A 26 7.569 6.716 6.658 1.00 65.12 O ATOM 411 CG2 THR A 26 5.771 5.338 5.808 1.00 72.54 C ATOM 0 H THR A 26 8.499 8.028 4.499 1.00 10.20 H new ATOM 0 HA THR A 26 8.153 5.195 4.452 1.00 1.52 H new ATOM 0 HB THR A 26 6.186 7.374 5.262 1.00 43.15 H new ATOM 0 HG1 THR A 26 6.998 6.932 7.424 1.00 65.12 H new ATOM 0 HG21 THR A 26 5.170 5.602 6.678 1.00 72.54 H new ATOM 0 HG22 THR A 26 5.118 5.178 4.950 1.00 72.54 H new ATOM 0 HG23 THR A 26 6.328 4.424 6.016 1.00 72.54 H new ATOM 419 N TRP A 27 6.716 4.791 2.442 1.00 32.54 N ATOM 420 CA TRP A 27 5.810 4.477 1.332 1.00 1.13 C ATOM 421 C TRP A 27 4.712 3.507 1.781 1.00 62.01 C ATOM 422 O TRP A 27 4.983 2.500 2.438 1.00 43.41 O ATOM 423 CB TRP A 27 6.590 3.886 0.148 1.00 64.42 C ATOM 424 CG TRP A 27 7.393 4.908 -0.600 1.00 31.01 C ATOM 425 CD1 TRP A 27 8.657 5.339 -0.309 1.00 40.13 C ATOM 426 CD2 TRP A 27 6.980 5.634 -1.762 1.00 10.12 C ATOM 427 NE1 TRP A 27 9.052 6.284 -1.222 1.00 64.21 N ATOM 428 CE2 TRP A 27 8.041 6.483 -2.124 1.00 33.14 C ATOM 429 CE3 TRP A 27 5.814 5.643 -2.533 1.00 63.51 C ATOM 430 CZ2 TRP A 27 7.972 7.336 -3.223 1.00 62.21 C ATOM 431 CZ3 TRP A 27 5.744 6.491 -3.624 1.00 32.52 C ATOM 432 CH2 TRP A 27 6.817 7.325 -3.961 1.00 52.12 C ATOM 0 H TRP A 27 7.351 4.033 2.693 1.00 32.54 H new ATOM 0 HA TRP A 27 5.338 5.405 1.010 1.00 1.13 H new ATOM 0 HB2 TRP A 27 7.258 3.106 0.514 1.00 64.42 H new ATOM 0 HB3 TRP A 27 5.890 3.410 -0.539 1.00 64.42 H new ATOM 0 HD1 TRP A 27 9.256 4.988 0.518 1.00 40.13 H new ATOM 0 HE1 TRP A 27 9.953 6.761 -1.228 1.00 64.21 H new ATOM 0 HE3 TRP A 27 4.983 5.000 -2.282 1.00 63.51 H new ATOM 0 HZ2 TRP A 27 8.797 7.982 -3.484 1.00 62.21 H new ATOM 0 HZ3 TRP A 27 4.847 6.510 -4.225 1.00 32.52 H new ATOM 0 HH2 TRP A 27 6.733 7.973 -4.821 1.00 52.12 H new ATOM 443 N TYR A 28 3.469 3.829 1.437 1.00 32.44 N ATOM 444 CA TYR A 28 2.321 3.001 1.806 1.00 0.21 C ATOM 445 C TYR A 28 1.920 2.065 0.655 1.00 2.10 C ATOM 446 O TYR A 28 1.483 2.509 -0.409 1.00 41.25 O ATOM 447 CB TYR A 28 1.148 3.904 2.212 1.00 23.13 C ATOM 448 CG TYR A 28 1.451 4.764 3.428 1.00 45.14 C ATOM 449 CD1 TYR A 28 2.205 5.930 3.314 1.00 3.13 C ATOM 450 CD2 TYR A 28 1.005 4.399 4.695 1.00 22.21 C ATOM 451 CE1 TYR A 28 2.503 6.701 4.422 1.00 24.41 C ATOM 452 CE2 TYR A 28 1.306 5.165 5.808 1.00 4.14 C ATOM 453 CZ TYR A 28 2.052 6.314 5.665 1.00 13.42 C ATOM 454 OH TYR A 28 2.363 7.068 6.776 1.00 64.01 O ATOM 0 H TYR A 28 3.228 4.662 0.900 1.00 32.44 H new ATOM 0 HA TYR A 28 2.597 2.374 2.653 1.00 0.21 H new ATOM 0 HB2 TYR A 28 0.887 4.550 1.374 1.00 23.13 H new ATOM 0 HB3 TYR A 28 0.276 3.285 2.421 1.00 23.13 H new ATOM 0 HD1 TYR A 28 2.563 6.237 2.342 1.00 3.13 H new ATOM 0 HD2 TYR A 28 0.414 3.503 4.812 1.00 22.21 H new ATOM 0 HE1 TYR A 28 3.087 7.603 4.314 1.00 24.41 H new ATOM 0 HE2 TYR A 28 0.957 4.863 6.785 1.00 4.14 H new ATOM 0 HH TYR A 28 1.967 6.656 7.572 1.00 64.01 H new ATOM 464 N GLN A 29 2.077 0.765 0.888 1.00 4.24 N ATOM 465 CA GLN A 29 1.771 -0.261 -0.108 1.00 73.03 C ATOM 466 C GLN A 29 0.378 -0.864 0.108 1.00 44.35 C ATOM 467 O GLN A 29 0.086 -1.403 1.176 1.00 62.32 O ATOM 468 CB GLN A 29 2.811 -1.387 -0.039 1.00 55.31 C ATOM 469 CG GLN A 29 4.220 -0.968 -0.436 1.00 1.24 C ATOM 470 CD GLN A 29 5.198 -2.131 -0.411 1.00 25.55 C ATOM 471 OE1 GLN A 29 5.059 -3.057 0.380 1.00 65.11 O ATOM 472 NE2 GLN A 29 6.182 -2.107 -1.289 1.00 5.34 N ATOM 0 H GLN A 29 2.420 0.391 1.773 1.00 4.24 H new ATOM 0 HA GLN A 29 1.795 0.219 -1.086 1.00 73.03 H new ATOM 0 HB2 GLN A 29 2.835 -1.781 0.977 1.00 55.31 H new ATOM 0 HB3 GLN A 29 2.491 -2.201 -0.689 1.00 55.31 H new ATOM 0 HG2 GLN A 29 4.199 -0.535 -1.436 1.00 1.24 H new ATOM 0 HG3 GLN A 29 4.569 -0.189 0.241 1.00 1.24 H new ATOM 0 HE21 GLN A 29 6.271 -1.322 -1.934 1.00 5.34 H new ATOM 0 HE22 GLN A 29 6.854 -2.873 -1.323 1.00 5.34 H new ATOM 481 N LEU A 30 -0.476 -0.780 -0.905 1.00 22.53 N ATOM 482 CA LEU A 30 -1.767 -1.471 -0.874 1.00 14.42 C ATOM 483 C LEU A 30 -1.599 -2.934 -1.311 1.00 14.11 C ATOM 484 O LEU A 30 -1.324 -3.216 -2.479 1.00 71.42 O ATOM 485 CB LEU A 30 -2.789 -0.765 -1.782 1.00 55.32 C ATOM 486 CG LEU A 30 -4.192 -1.399 -1.796 1.00 13.32 C ATOM 487 CD1 LEU A 30 -4.822 -1.343 -0.407 1.00 41.11 C ATOM 488 CD2 LEU A 30 -5.090 -0.716 -2.830 1.00 3.41 C ATOM 0 H LEU A 30 -0.303 -0.244 -1.755 1.00 22.53 H new ATOM 0 HA LEU A 30 -2.140 -1.446 0.150 1.00 14.42 H new ATOM 0 HB2 LEU A 30 -2.879 0.274 -1.464 1.00 55.32 H new ATOM 0 HB3 LEU A 30 -2.401 -0.754 -2.801 1.00 55.32 H new ATOM 0 HG LEU A 30 -4.089 -2.446 -2.081 1.00 13.32 H new ATOM 0 HD11 LEU A 30 -5.813 -1.796 -0.438 1.00 41.11 H new ATOM 0 HD12 LEU A 30 -4.196 -1.889 0.299 1.00 41.11 H new ATOM 0 HD13 LEU A 30 -4.908 -0.304 -0.088 1.00 41.11 H new ATOM 0 HD21 LEU A 30 -6.075 -1.182 -2.820 1.00 3.41 H new ATOM 0 HD22 LEU A 30 -5.186 0.342 -2.586 1.00 3.41 H new ATOM 0 HD23 LEU A 30 -4.649 -0.821 -3.821 1.00 3.41 H new ATOM 500 N ARG A 31 -1.746 -3.858 -0.366 1.00 71.30 N ATOM 501 CA ARG A 31 -1.582 -5.291 -0.645 1.00 64.44 C ATOM 502 C ARG A 31 -2.851 -6.084 -0.308 1.00 30.34 C ATOM 503 O ARG A 31 -3.683 -5.644 0.487 1.00 10.43 O ATOM 504 CB ARG A 31 -0.402 -5.854 0.154 1.00 14.30 C ATOM 505 CG ARG A 31 0.943 -5.235 -0.211 1.00 22.14 C ATOM 506 CD ARG A 31 2.087 -5.871 0.573 1.00 63.31 C ATOM 507 NE ARG A 31 3.391 -5.337 0.174 1.00 53.31 N ATOM 508 CZ ARG A 31 4.214 -5.942 -0.637 1.00 30.20 C ATOM 509 NH1 ARG A 31 3.907 -7.084 -1.164 1.00 70.33 N ATOM 510 NH2 ARG A 31 5.349 -5.393 -0.924 1.00 61.10 N ATOM 0 H ARG A 31 -1.979 -3.644 0.604 1.00 71.30 H new ATOM 0 HA ARG A 31 -1.388 -5.395 -1.713 1.00 64.44 H new ATOM 0 HB2 ARG A 31 -0.587 -5.696 1.217 1.00 14.30 H new ATOM 0 HB3 ARG A 31 -0.350 -6.931 -0.004 1.00 14.30 H new ATOM 0 HG2 ARG A 31 1.122 -5.357 -1.279 1.00 22.14 H new ATOM 0 HG3 ARG A 31 0.917 -4.164 -0.012 1.00 22.14 H new ATOM 0 HD2 ARG A 31 1.936 -5.699 1.639 1.00 63.31 H new ATOM 0 HD3 ARG A 31 2.075 -6.950 0.420 1.00 63.31 H new ATOM 0 HE ARG A 31 3.674 -4.434 0.555 1.00 53.31 H new ATOM 0 HH11 ARG A 31 3.012 -7.522 -0.947 1.00 70.33 H new ATOM 0 HH12 ARG A 31 4.560 -7.546 -1.797 1.00 70.33 H new ATOM 0 HH21 ARG A 31 5.597 -4.491 -0.517 1.00 61.10 H new ATOM 0 HH22 ARG A 31 5.996 -5.862 -1.558 1.00 61.10 H new ATOM 524 N ALA A 32 -2.984 -7.264 -0.908 1.00 73.21 N ATOM 525 CA ALA A 32 -4.131 -8.142 -0.647 1.00 11.03 C ATOM 526 C ALA A 32 -3.725 -9.620 -0.713 1.00 70.22 C ATOM 527 O ALA A 32 -2.841 -9.995 -1.480 1.00 14.44 O ATOM 528 CB ALA A 32 -5.256 -7.852 -1.635 1.00 73.13 C ATOM 0 H ALA A 32 -2.313 -7.638 -1.579 1.00 73.21 H new ATOM 0 HA ALA A 32 -4.489 -7.939 0.362 1.00 11.03 H new ATOM 0 HB1 ALA A 32 -6.100 -8.511 -1.429 1.00 73.13 H new ATOM 0 HB2 ALA A 32 -5.572 -6.814 -1.532 1.00 73.13 H new ATOM 0 HB3 ALA A 32 -4.901 -8.024 -2.651 1.00 73.13 H new ATOM 534 N ASP A 33 -4.365 -10.450 0.112 1.00 54.33 N ATOM 535 CA ASP A 33 -4.110 -11.898 0.121 1.00 72.05 C ATOM 536 C ASP A 33 -4.475 -12.552 -1.223 1.00 44.15 C ATOM 537 O ASP A 33 -3.991 -13.636 -1.555 1.00 13.43 O ATOM 538 CB ASP A 33 -4.912 -12.555 1.247 1.00 60.11 C ATOM 539 CG ASP A 33 -4.597 -11.953 2.600 1.00 14.23 C ATOM 540 OD1 ASP A 33 -5.053 -10.825 2.869 1.00 5.30 O ATOM 541 OD2 ASP A 33 -3.894 -12.602 3.401 1.00 42.54 O ATOM 0 H ASP A 33 -5.067 -10.146 0.787 1.00 54.33 H new ATOM 0 HA ASP A 33 -3.043 -12.047 0.285 1.00 72.05 H new ATOM 0 HB2 ASP A 33 -5.977 -12.448 1.043 1.00 60.11 H new ATOM 0 HB3 ASP A 33 -4.698 -13.624 1.268 1.00 60.11 H new ATOM 546 N HIS A 34 -5.350 -11.898 -1.979 1.00 75.55 N ATOM 547 CA HIS A 34 -5.776 -12.389 -3.291 1.00 13.21 C ATOM 548 C HIS A 34 -5.560 -11.310 -4.367 1.00 35.21 C ATOM 549 O HIS A 34 -5.794 -10.133 -4.103 1.00 11.14 O ATOM 550 CB HIS A 34 -7.247 -12.821 -3.239 1.00 2.02 C ATOM 551 CG HIS A 34 -7.508 -13.910 -2.240 1.00 54.13 C ATOM 552 ND1 HIS A 34 -8.484 -13.828 -1.271 1.00 22.21 N ATOM 553 CD2 HIS A 34 -6.903 -15.111 -2.054 1.00 73.13 C ATOM 554 CE1 HIS A 34 -8.467 -14.918 -0.535 1.00 71.21 C ATOM 555 NE2 HIS A 34 -7.518 -15.715 -0.986 1.00 30.44 N ATOM 0 H HIS A 34 -5.784 -11.017 -1.704 1.00 75.55 H new ATOM 0 HA HIS A 34 -5.170 -13.256 -3.556 1.00 13.21 H new ATOM 0 HB2 HIS A 34 -7.864 -11.957 -2.994 1.00 2.02 H new ATOM 0 HB3 HIS A 34 -7.554 -13.162 -4.228 1.00 2.02 H new ATOM 0 HD2 HIS A 34 -6.089 -15.516 -2.638 1.00 73.13 H new ATOM 0 HE1 HIS A 34 -9.121 -15.126 0.299 1.00 71.21 H new ATOM 0 HE2 HIS A 34 -7.280 -16.630 -0.604 1.00 30.44 H new ATOM 564 N PRO A 35 -5.122 -11.670 -5.602 1.00 42.11 N ATOM 565 CA PRO A 35 -4.902 -13.071 -6.059 1.00 44.15 C ATOM 566 C PRO A 35 -3.862 -13.855 -5.231 1.00 12.21 C ATOM 567 O PRO A 35 -4.167 -14.918 -4.682 1.00 34.03 O ATOM 568 CB PRO A 35 -4.407 -12.901 -7.508 1.00 61.35 C ATOM 569 CG PRO A 35 -4.871 -11.542 -7.916 1.00 44.34 C ATOM 570 CD PRO A 35 -4.811 -10.703 -6.672 1.00 64.53 C ATOM 0 HA PRO A 35 -5.816 -13.656 -5.954 1.00 44.15 H new ATOM 0 HB2 PRO A 35 -3.322 -12.982 -7.567 1.00 61.35 H new ATOM 0 HB3 PRO A 35 -4.820 -13.671 -8.159 1.00 61.35 H new ATOM 0 HG2 PRO A 35 -4.234 -11.129 -8.698 1.00 44.34 H new ATOM 0 HG3 PRO A 35 -5.884 -11.578 -8.316 1.00 44.34 H new ATOM 0 HD2 PRO A 35 -3.827 -10.253 -6.536 1.00 64.53 H new ATOM 0 HD3 PRO A 35 -5.533 -9.887 -6.701 1.00 64.53 H new ATOM 578 N LYS A 36 -2.642 -13.330 -5.134 1.00 73.43 N ATOM 579 CA LYS A 36 -1.579 -13.980 -4.353 1.00 23.21 C ATOM 580 C LYS A 36 -1.256 -13.181 -3.079 1.00 11.31 C ATOM 581 O LYS A 36 -1.354 -11.957 -3.072 1.00 14.23 O ATOM 582 CB LYS A 36 -0.315 -14.149 -5.210 1.00 70.14 C ATOM 583 CG LYS A 36 -0.528 -15.016 -6.450 1.00 33.43 C ATOM 584 CD LYS A 36 0.784 -15.303 -7.173 1.00 72.14 C ATOM 585 CE LYS A 36 0.567 -16.176 -8.405 1.00 33.31 C ATOM 586 NZ LYS A 36 1.850 -16.558 -9.046 1.00 21.33 N ATOM 0 H LYS A 36 -2.361 -12.459 -5.583 1.00 73.43 H new ATOM 0 HA LYS A 36 -1.937 -14.964 -4.052 1.00 23.21 H new ATOM 0 HB2 LYS A 36 0.037 -13.165 -5.521 1.00 70.14 H new ATOM 0 HB3 LYS A 36 0.472 -14.591 -4.599 1.00 70.14 H new ATOM 0 HG2 LYS A 36 -0.996 -15.957 -6.160 1.00 33.43 H new ATOM 0 HG3 LYS A 36 -1.216 -14.514 -7.131 1.00 33.43 H new ATOM 0 HD2 LYS A 36 1.250 -14.363 -7.470 1.00 72.14 H new ATOM 0 HD3 LYS A 36 1.475 -15.800 -6.491 1.00 72.14 H new ATOM 0 HE2 LYS A 36 0.021 -17.076 -8.121 1.00 33.31 H new ATOM 0 HE3 LYS A 36 -0.053 -15.641 -9.124 1.00 33.31 H new ATOM 0 HZ1 LYS A 36 1.659 -17.151 -9.879 1.00 21.33 H new ATOM 0 HZ2 LYS A 36 2.360 -15.701 -9.341 1.00 21.33 H new ATOM 0 HZ3 LYS A 36 2.432 -17.091 -8.368 1.00 21.33 H new ATOM 600 N PRO A 37 -0.868 -13.865 -1.981 1.00 51.31 N ATOM 601 CA PRO A 37 -0.545 -13.207 -0.695 1.00 41.34 C ATOM 602 C PRO A 37 0.452 -12.038 -0.827 1.00 51.00 C ATOM 603 O PRO A 37 0.400 -11.072 -0.058 1.00 23.34 O ATOM 604 CB PRO A 37 0.065 -14.345 0.136 1.00 45.13 C ATOM 605 CG PRO A 37 -0.545 -15.588 -0.418 1.00 32.14 C ATOM 606 CD PRO A 37 -0.723 -15.336 -1.895 1.00 74.15 C ATOM 0 HA PRO A 37 -1.429 -12.749 -0.252 1.00 41.34 H new ATOM 0 HB2 PRO A 37 1.151 -14.363 0.046 1.00 45.13 H new ATOM 0 HB3 PRO A 37 -0.165 -14.229 1.195 1.00 45.13 H new ATOM 0 HG2 PRO A 37 0.098 -16.451 -0.243 1.00 32.14 H new ATOM 0 HG3 PRO A 37 -1.501 -15.801 0.060 1.00 32.14 H new ATOM 0 HD2 PRO A 37 0.134 -15.689 -2.468 1.00 74.15 H new ATOM 0 HD3 PRO A 37 -1.601 -15.849 -2.287 1.00 74.15 H new ATOM 614 N ASP A 38 1.359 -12.122 -1.801 1.00 15.40 N ATOM 615 CA ASP A 38 2.363 -11.076 -2.018 1.00 53.41 C ATOM 616 C ASP A 38 1.950 -10.117 -3.150 1.00 73.23 C ATOM 617 O ASP A 38 2.787 -9.412 -3.718 1.00 4.33 O ATOM 618 CB ASP A 38 3.722 -11.719 -2.326 1.00 54.10 C ATOM 619 CG ASP A 38 3.724 -12.507 -3.627 1.00 60.12 C ATOM 620 OD1 ASP A 38 2.900 -13.435 -3.772 1.00 24.54 O ATOM 621 OD2 ASP A 38 4.566 -12.214 -4.506 1.00 63.11 O ATOM 0 H ASP A 38 1.420 -12.904 -2.453 1.00 15.40 H new ATOM 0 HA ASP A 38 2.441 -10.485 -1.105 1.00 53.41 H new ATOM 0 HB2 ASP A 38 4.483 -10.940 -2.378 1.00 54.10 H new ATOM 0 HB3 ASP A 38 3.999 -12.381 -1.506 1.00 54.10 H new ATOM 626 N SER A 39 0.655 -10.072 -3.459 1.00 45.22 N ATOM 627 CA SER A 39 0.136 -9.204 -4.528 1.00 44.11 C ATOM 628 C SER A 39 0.155 -7.723 -4.116 1.00 42.12 C ATOM 629 O SER A 39 -0.638 -7.286 -3.278 1.00 62.43 O ATOM 630 CB SER A 39 -1.296 -9.612 -4.915 1.00 42.41 C ATOM 631 OG SER A 39 -1.819 -8.770 -5.936 1.00 41.53 O ATOM 0 H SER A 39 -0.059 -10.626 -2.986 1.00 45.22 H new ATOM 0 HA SER A 39 0.792 -9.330 -5.389 1.00 44.11 H new ATOM 0 HB2 SER A 39 -1.301 -10.647 -5.257 1.00 42.41 H new ATOM 0 HB3 SER A 39 -1.939 -9.564 -4.037 1.00 42.41 H new ATOM 0 HG SER A 39 -2.706 -8.447 -5.672 1.00 41.53 H new ATOM 637 N LEU A 40 1.077 -6.964 -4.702 1.00 24.00 N ATOM 638 CA LEU A 40 1.175 -5.522 -4.457 1.00 13.21 C ATOM 639 C LEU A 40 0.363 -4.729 -5.496 1.00 64.52 C ATOM 640 O LEU A 40 0.730 -4.657 -6.672 1.00 5.33 O ATOM 641 CB LEU A 40 2.645 -5.082 -4.473 1.00 60.00 C ATOM 642 CG LEU A 40 2.889 -3.569 -4.311 1.00 43.52 C ATOM 643 CD1 LEU A 40 2.200 -3.039 -3.054 1.00 11.23 C ATOM 644 CD2 LEU A 40 4.387 -3.274 -4.268 1.00 4.00 C ATOM 0 H LEU A 40 1.773 -7.324 -5.355 1.00 24.00 H new ATOM 0 HA LEU A 40 0.756 -5.312 -3.473 1.00 13.21 H new ATOM 0 HB2 LEU A 40 3.171 -5.604 -3.674 1.00 60.00 H new ATOM 0 HB3 LEU A 40 3.092 -5.405 -5.413 1.00 60.00 H new ATOM 0 HG LEU A 40 2.459 -3.058 -5.173 1.00 43.52 H new ATOM 0 HD11 LEU A 40 2.386 -1.969 -2.961 1.00 11.23 H new ATOM 0 HD12 LEU A 40 1.127 -3.216 -3.125 1.00 11.23 H new ATOM 0 HD13 LEU A 40 2.595 -3.554 -2.178 1.00 11.23 H new ATOM 0 HD21 LEU A 40 4.543 -2.201 -4.153 1.00 4.00 H new ATOM 0 HD22 LEU A 40 4.837 -3.799 -3.425 1.00 4.00 H new ATOM 0 HD23 LEU A 40 4.851 -3.611 -5.195 1.00 4.00 H new ATOM 656 N ILE A 41 -0.739 -4.132 -5.047 1.00 61.22 N ATOM 657 CA ILE A 41 -1.643 -3.396 -5.937 1.00 73.33 C ATOM 658 C ILE A 41 -1.043 -2.046 -6.370 1.00 44.02 C ATOM 659 O ILE A 41 -0.924 -1.764 -7.565 1.00 21.34 O ATOM 660 CB ILE A 41 -3.017 -3.155 -5.256 1.00 74.23 C ATOM 661 CG1 ILE A 41 -3.616 -4.482 -4.744 1.00 61.13 C ATOM 662 CG2 ILE A 41 -3.986 -2.462 -6.219 1.00 54.43 C ATOM 663 CD1 ILE A 41 -3.855 -5.513 -5.829 1.00 62.32 C ATOM 0 H ILE A 41 -1.031 -4.142 -4.070 1.00 61.22 H new ATOM 0 HA ILE A 41 -1.784 -4.012 -6.825 1.00 73.33 H new ATOM 0 HB ILE A 41 -2.859 -2.500 -4.399 1.00 74.23 H new ATOM 0 HG12 ILE A 41 -2.946 -4.906 -3.996 1.00 61.13 H new ATOM 0 HG13 ILE A 41 -4.561 -4.272 -4.243 1.00 61.13 H new ATOM 0 HG21 ILE A 41 -4.942 -2.303 -5.721 1.00 54.43 H new ATOM 0 HG22 ILE A 41 -3.571 -1.501 -6.524 1.00 54.43 H new ATOM 0 HG23 ILE A 41 -4.135 -3.088 -7.099 1.00 54.43 H new ATOM 0 HD11 ILE A 41 -4.277 -6.416 -5.387 1.00 62.32 H new ATOM 0 HD12 ILE A 41 -4.550 -5.111 -6.566 1.00 62.32 H new ATOM 0 HD13 ILE A 41 -2.910 -5.755 -6.316 1.00 62.32 H new ATOM 675 N SER A 42 -0.652 -1.221 -5.392 1.00 5.14 N ATOM 676 CA SER A 42 -0.125 0.128 -5.678 1.00 51.22 C ATOM 677 C SER A 42 0.611 0.734 -4.473 1.00 23.23 C ATOM 678 O SER A 42 0.276 0.453 -3.322 1.00 71.12 O ATOM 679 CB SER A 42 -1.274 1.062 -6.089 1.00 32.54 C ATOM 680 OG SER A 42 -0.828 2.402 -6.257 1.00 5.34 O ATOM 0 H SER A 42 -0.688 -1.457 -4.400 1.00 5.14 H new ATOM 0 HA SER A 42 0.592 0.027 -6.492 1.00 51.22 H new ATOM 0 HB2 SER A 42 -1.717 0.707 -7.019 1.00 32.54 H new ATOM 0 HB3 SER A 42 -2.057 1.031 -5.331 1.00 32.54 H new ATOM 0 HG SER A 42 -1.480 3.016 -5.859 1.00 5.34 H new ATOM 686 N GLU A 43 1.610 1.573 -4.752 1.00 50.32 N ATOM 687 CA GLU A 43 2.350 2.299 -3.707 1.00 52.31 C ATOM 688 C GLU A 43 2.004 3.794 -3.731 1.00 44.25 C ATOM 689 O GLU A 43 1.873 4.397 -4.797 1.00 65.25 O ATOM 690 CB GLU A 43 3.866 2.131 -3.886 1.00 61.31 C ATOM 691 CG GLU A 43 4.370 0.703 -3.694 1.00 12.32 C ATOM 692 CD GLU A 43 5.891 0.598 -3.738 1.00 33.31 C ATOM 693 OE1 GLU A 43 6.574 1.645 -3.776 1.00 71.43 O ATOM 694 OE2 GLU A 43 6.412 -0.536 -3.729 1.00 54.51 O ATOM 0 H GLU A 43 1.931 1.771 -5.700 1.00 50.32 H new ATOM 0 HA GLU A 43 2.055 1.875 -2.747 1.00 52.31 H new ATOM 0 HB2 GLU A 43 4.141 2.469 -4.885 1.00 61.31 H new ATOM 0 HB3 GLU A 43 4.377 2.782 -3.177 1.00 61.31 H new ATOM 0 HG2 GLU A 43 4.012 0.323 -2.737 1.00 12.32 H new ATOM 0 HG3 GLU A 43 3.945 0.066 -4.469 1.00 12.32 H new ATOM 701 N HIS A 44 1.852 4.392 -2.553 1.00 40.53 N ATOM 702 CA HIS A 44 1.543 5.824 -2.445 1.00 31.20 C ATOM 703 C HIS A 44 2.342 6.490 -1.312 1.00 14.32 C ATOM 704 O HIS A 44 2.519 5.904 -0.242 1.00 32.43 O ATOM 705 CB HIS A 44 0.040 6.022 -2.214 1.00 74.41 C ATOM 706 CG HIS A 44 -0.809 5.573 -3.368 1.00 75.24 C ATOM 707 ND1 HIS A 44 -1.185 6.409 -4.397 1.00 23.23 N ATOM 708 CD2 HIS A 44 -1.355 4.366 -3.657 1.00 63.43 C ATOM 709 CE1 HIS A 44 -1.920 5.740 -5.261 1.00 32.02 C ATOM 710 NE2 HIS A 44 -2.036 4.498 -4.839 1.00 41.11 N ATOM 0 H HIS A 44 1.937 3.912 -1.657 1.00 40.53 H new ATOM 0 HA HIS A 44 1.831 6.299 -3.382 1.00 31.20 H new ATOM 0 HB2 HIS A 44 -0.257 5.474 -1.320 1.00 74.41 H new ATOM 0 HB3 HIS A 44 -0.154 7.077 -2.020 1.00 74.41 H new ATOM 0 HD1 HIS A 44 -0.933 7.394 -4.477 1.00 23.23 H new ATOM 0 HD2 HIS A 44 -1.269 3.467 -3.065 1.00 63.43 H new ATOM 0 HE1 HIS A 44 -2.355 6.142 -6.164 1.00 32.02 H new ATOM 719 N PRO A 45 2.835 7.726 -1.532 1.00 1.12 N ATOM 720 CA PRO A 45 3.629 8.453 -0.523 1.00 30.21 C ATOM 721 C PRO A 45 2.794 8.954 0.673 1.00 33.31 C ATOM 722 O PRO A 45 3.328 9.175 1.761 1.00 15.44 O ATOM 723 CB PRO A 45 4.207 9.633 -1.316 1.00 52.42 C ATOM 724 CG PRO A 45 3.223 9.868 -2.415 1.00 50.11 C ATOM 725 CD PRO A 45 2.677 8.509 -2.779 1.00 22.22 C ATOM 0 HA PRO A 45 4.382 7.809 -0.068 1.00 30.21 H new ATOM 0 HB2 PRO A 45 4.317 10.517 -0.687 1.00 52.42 H new ATOM 0 HB3 PRO A 45 5.195 9.398 -1.712 1.00 52.42 H new ATOM 0 HG2 PRO A 45 2.425 10.535 -2.089 1.00 50.11 H new ATOM 0 HG3 PRO A 45 3.701 10.339 -3.273 1.00 50.11 H new ATOM 0 HD2 PRO A 45 1.633 8.566 -3.088 1.00 22.22 H new ATOM 0 HD3 PRO A 45 3.230 8.063 -3.606 1.00 22.22 H new ATOM 733 N THR A 46 1.487 9.141 0.473 1.00 41.23 N ATOM 734 CA THR A 46 0.599 9.607 1.553 1.00 35.44 C ATOM 735 C THR A 46 -0.408 8.527 1.965 1.00 51.01 C ATOM 736 O THR A 46 -0.904 7.764 1.128 1.00 64.12 O ATOM 737 CB THR A 46 -0.192 10.877 1.150 1.00 21.40 C ATOM 738 OG1 THR A 46 -1.174 10.555 0.154 1.00 22.24 O ATOM 739 CG2 THR A 46 0.738 11.964 0.613 1.00 42.21 C ATOM 0 H THR A 46 1.018 8.980 -0.418 1.00 41.23 H new ATOM 0 HA THR A 46 1.254 9.840 2.393 1.00 35.44 H new ATOM 0 HB THR A 46 -0.687 11.256 2.044 1.00 21.40 H new ATOM 0 HG1 THR A 46 -0.735 10.446 -0.715 1.00 22.24 H new ATOM 0 HG21 THR A 46 0.152 12.841 0.339 1.00 42.21 H new ATOM 0 HG22 THR A 46 1.462 12.236 1.381 1.00 42.21 H new ATOM 0 HG23 THR A 46 1.265 11.591 -0.265 1.00 42.21 H new ATOM 747 N ALA A 47 -0.707 8.470 3.262 1.00 3.14 N ATOM 748 CA ALA A 47 -1.702 7.531 3.791 1.00 73.40 C ATOM 749 C ALA A 47 -3.092 7.758 3.171 1.00 25.43 C ATOM 750 O ALA A 47 -3.839 6.806 2.947 1.00 40.25 O ATOM 751 CB ALA A 47 -1.772 7.646 5.312 1.00 43.43 C ATOM 0 H ALA A 47 -0.274 9.064 3.970 1.00 3.14 H new ATOM 0 HA ALA A 47 -1.386 6.524 3.520 1.00 73.40 H new ATOM 0 HB1 ALA A 47 -2.513 6.945 5.696 1.00 43.43 H new ATOM 0 HB2 ALA A 47 -0.797 7.413 5.740 1.00 43.43 H new ATOM 0 HB3 ALA A 47 -2.056 8.662 5.587 1.00 43.43 H new ATOM 757 N GLN A 48 -3.424 9.020 2.885 1.00 71.02 N ATOM 758 CA GLN A 48 -4.723 9.368 2.286 1.00 64.32 C ATOM 759 C GLN A 48 -4.940 8.608 0.968 1.00 65.23 C ATOM 760 O GLN A 48 -5.996 8.013 0.755 1.00 72.31 O ATOM 761 CB GLN A 48 -4.810 10.892 2.048 1.00 53.44 C ATOM 762 CG GLN A 48 -6.094 11.551 2.581 1.00 71.55 C ATOM 763 CD GLN A 48 -7.261 11.593 1.594 1.00 61.32 C ATOM 764 OE1 GLN A 48 -8.053 12.533 1.598 1.00 54.25 O ATOM 765 NE2 GLN A 48 -7.409 10.577 0.769 1.00 20.13 N ATOM 0 H GLN A 48 -2.814 9.820 3.057 1.00 71.02 H new ATOM 0 HA GLN A 48 -5.510 9.074 2.981 1.00 64.32 H new ATOM 0 HB2 GLN A 48 -3.950 11.370 2.518 1.00 53.44 H new ATOM 0 HB3 GLN A 48 -4.736 11.084 0.978 1.00 53.44 H new ATOM 0 HG2 GLN A 48 -6.414 11.016 3.475 1.00 71.55 H new ATOM 0 HG3 GLN A 48 -5.860 12.571 2.887 1.00 71.55 H new ATOM 0 HE21 GLN A 48 -6.740 9.807 0.783 1.00 20.13 H new ATOM 0 HE22 GLN A 48 -8.193 10.560 0.116 1.00 20.13 H new ATOM 774 N GLU A 49 -3.942 8.637 0.086 1.00 35.44 N ATOM 775 CA GLU A 49 -4.012 7.902 -1.184 1.00 20.22 C ATOM 776 C GLU A 49 -4.213 6.398 -0.945 1.00 31.21 C ATOM 777 O GLU A 49 -4.994 5.745 -1.633 1.00 1.24 O ATOM 778 CB GLU A 49 -2.729 8.107 -1.993 1.00 50.33 C ATOM 779 CG GLU A 49 -2.485 9.537 -2.455 1.00 30.13 C ATOM 780 CD GLU A 49 -1.144 9.681 -3.160 1.00 63.13 C ATOM 781 OE1 GLU A 49 -1.067 9.365 -4.368 1.00 22.55 O ATOM 782 OE2 GLU A 49 -0.163 10.081 -2.502 1.00 14.02 O ATOM 0 H GLU A 49 -3.076 9.159 0.223 1.00 35.44 H new ATOM 0 HA GLU A 49 -4.865 8.292 -1.739 1.00 20.22 H new ATOM 0 HB2 GLU A 49 -1.880 7.786 -1.389 1.00 50.33 H new ATOM 0 HB3 GLU A 49 -2.761 7.458 -2.868 1.00 50.33 H new ATOM 0 HG2 GLU A 49 -3.285 9.843 -3.129 1.00 30.13 H new ATOM 0 HG3 GLU A 49 -2.518 10.207 -1.596 1.00 30.13 H new ATOM 789 N ALA A 50 -3.486 5.861 0.035 1.00 1.31 N ATOM 790 CA ALA A 50 -3.568 4.438 0.375 1.00 24.34 C ATOM 791 C ALA A 50 -4.968 4.054 0.885 1.00 14.43 C ATOM 792 O ALA A 50 -5.499 3.002 0.531 1.00 55.14 O ATOM 793 CB ALA A 50 -2.503 4.088 1.411 1.00 71.03 C ATOM 0 H ALA A 50 -2.831 6.391 0.610 1.00 1.31 H new ATOM 0 HA ALA A 50 -3.386 3.863 -0.533 1.00 24.34 H new ATOM 0 HB1 ALA A 50 -2.570 3.029 1.659 1.00 71.03 H new ATOM 0 HB2 ALA A 50 -1.515 4.303 1.004 1.00 71.03 H new ATOM 0 HB3 ALA A 50 -2.662 4.682 2.311 1.00 71.03 H new ATOM 799 N MET A 51 -5.558 4.918 1.714 1.00 54.13 N ATOM 800 CA MET A 51 -6.914 4.701 2.228 1.00 41.21 C ATOM 801 C MET A 51 -7.947 4.745 1.092 1.00 50.43 C ATOM 802 O MET A 51 -8.789 3.853 0.966 1.00 12.33 O ATOM 803 CB MET A 51 -7.251 5.755 3.292 1.00 10.21 C ATOM 804 CG MET A 51 -6.353 5.698 4.519 1.00 25.15 C ATOM 805 SD MET A 51 -6.786 6.950 5.743 1.00 55.52 S ATOM 806 CE MET A 51 -5.526 6.665 6.985 1.00 54.04 C ATOM 0 H MET A 51 -5.118 5.777 2.045 1.00 54.13 H new ATOM 0 HA MET A 51 -6.952 3.711 2.683 1.00 41.21 H new ATOM 0 HB2 MET A 51 -7.177 6.746 2.845 1.00 10.21 H new ATOM 0 HB3 MET A 51 -8.287 5.624 3.605 1.00 10.21 H new ATOM 0 HG2 MET A 51 -6.424 4.710 4.973 1.00 25.15 H new ATOM 0 HG3 MET A 51 -5.316 5.835 4.214 1.00 25.15 H new ATOM 0 HE1 MET A 51 -5.872 7.042 7.947 1.00 54.04 H new ATOM 0 HE2 MET A 51 -5.328 5.596 7.064 1.00 54.04 H new ATOM 0 HE3 MET A 51 -4.610 7.183 6.700 1.00 54.04 H new ATOM 816 N ASP A 52 -7.872 5.785 0.263 1.00 41.42 N ATOM 817 CA ASP A 52 -8.742 5.911 -0.913 1.00 11.34 C ATOM 818 C ASP A 52 -8.600 4.707 -1.859 1.00 73.05 C ATOM 819 O ASP A 52 -9.586 4.202 -2.397 1.00 64.21 O ATOM 820 CB ASP A 52 -8.428 7.212 -1.663 1.00 1.31 C ATOM 821 CG ASP A 52 -8.867 8.452 -0.901 1.00 62.21 C ATOM 822 OD1 ASP A 52 -9.077 8.371 0.325 1.00 15.01 O ATOM 823 OD2 ASP A 52 -9.015 9.521 -1.535 1.00 41.22 O ATOM 0 H ASP A 52 -7.216 6.557 0.382 1.00 41.42 H new ATOM 0 HA ASP A 52 -9.774 5.935 -0.562 1.00 11.34 H new ATOM 0 HB2 ASP A 52 -7.356 7.268 -1.852 1.00 1.31 H new ATOM 0 HB3 ASP A 52 -8.922 7.194 -2.634 1.00 1.31 H new ATOM 828 N ALA A 53 -7.366 4.251 -2.058 1.00 1.15 N ATOM 829 CA ALA A 53 -7.103 3.076 -2.890 1.00 63.33 C ATOM 830 C ALA A 53 -7.717 1.811 -2.268 1.00 71.41 C ATOM 831 O ALA A 53 -8.337 1.004 -2.958 1.00 52.24 O ATOM 832 CB ALA A 53 -5.601 2.901 -3.096 1.00 14.32 C ATOM 0 H ALA A 53 -6.531 4.676 -1.655 1.00 1.15 H new ATOM 0 HA ALA A 53 -7.573 3.232 -3.861 1.00 63.33 H new ATOM 0 HB1 ALA A 53 -5.419 2.024 -3.716 1.00 14.32 H new ATOM 0 HB2 ALA A 53 -5.196 3.785 -3.589 1.00 14.32 H new ATOM 0 HB3 ALA A 53 -5.114 2.770 -2.130 1.00 14.32 H new ATOM 838 N LYS A 54 -7.556 1.661 -0.953 1.00 53.43 N ATOM 839 CA LYS A 54 -8.111 0.519 -0.217 1.00 31.20 C ATOM 840 C LYS A 54 -9.645 0.459 -0.328 1.00 62.14 C ATOM 841 O LYS A 54 -10.209 -0.571 -0.711 1.00 45.01 O ATOM 842 CB LYS A 54 -7.677 0.595 1.257 1.00 52.20 C ATOM 843 CG LYS A 54 -8.348 -0.430 2.174 1.00 45.42 C ATOM 844 CD LYS A 54 -7.760 -0.381 3.586 1.00 55.21 C ATOM 845 CE LYS A 54 -8.614 -1.138 4.599 1.00 33.05 C ATOM 846 NZ LYS A 54 -8.745 -2.581 4.283 1.00 41.55 N ATOM 0 H LYS A 54 -7.042 2.321 -0.369 1.00 53.43 H new ATOM 0 HA LYS A 54 -7.721 -0.396 -0.663 1.00 31.20 H new ATOM 0 HB2 LYS A 54 -6.597 0.459 1.311 1.00 52.20 H new ATOM 0 HB3 LYS A 54 -7.892 1.595 1.634 1.00 52.20 H new ATOM 0 HG2 LYS A 54 -9.420 -0.236 2.217 1.00 45.42 H new ATOM 0 HG3 LYS A 54 -8.221 -1.430 1.759 1.00 45.42 H new ATOM 0 HD2 LYS A 54 -6.756 -0.804 3.573 1.00 55.21 H new ATOM 0 HD3 LYS A 54 -7.664 0.658 3.901 1.00 55.21 H new ATOM 0 HE2 LYS A 54 -8.175 -1.027 5.591 1.00 33.05 H new ATOM 0 HE3 LYS A 54 -9.606 -0.689 4.637 1.00 33.05 H new ATOM 0 HZ1 LYS A 54 -9.076 -3.092 5.126 1.00 41.55 H new ATOM 0 HZ2 LYS A 54 -9.430 -2.706 3.510 1.00 41.55 H new ATOM 0 HZ3 LYS A 54 -7.821 -2.958 3.991 1.00 41.55 H new ATOM 860 N LYS A 55 -10.317 1.566 -0.012 1.00 15.33 N ATOM 861 CA LYS A 55 -11.784 1.616 -0.064 1.00 1.12 C ATOM 862 C LYS A 55 -12.306 1.441 -1.503 1.00 62.12 C ATOM 863 O LYS A 55 -13.367 0.856 -1.725 1.00 34.33 O ATOM 864 CB LYS A 55 -12.307 2.938 0.525 1.00 14.14 C ATOM 865 CG LYS A 55 -11.971 4.172 -0.310 1.00 41.12 C ATOM 866 CD LYS A 55 -12.648 5.426 0.230 1.00 54.03 C ATOM 867 CE LYS A 55 -12.375 6.644 -0.644 1.00 75.13 C ATOM 868 NZ LYS A 55 -13.094 7.849 -0.156 1.00 52.32 N ATOM 0 H LYS A 55 -9.875 2.437 0.281 1.00 15.33 H new ATOM 0 HA LYS A 55 -12.157 0.787 0.537 1.00 1.12 H new ATOM 0 HB2 LYS A 55 -13.389 2.871 0.634 1.00 14.14 H new ATOM 0 HB3 LYS A 55 -11.893 3.066 1.525 1.00 14.14 H new ATOM 0 HG2 LYS A 55 -10.891 4.319 -0.322 1.00 41.12 H new ATOM 0 HG3 LYS A 55 -12.282 4.008 -1.342 1.00 41.12 H new ATOM 0 HD2 LYS A 55 -13.723 5.259 0.293 1.00 54.03 H new ATOM 0 HD3 LYS A 55 -12.296 5.620 1.243 1.00 54.03 H new ATOM 0 HE2 LYS A 55 -11.304 6.844 -0.664 1.00 75.13 H new ATOM 0 HE3 LYS A 55 -12.678 6.431 -1.669 1.00 75.13 H new ATOM 0 HZ1 LYS A 55 -12.882 8.655 -0.778 1.00 52.32 H new ATOM 0 HZ2 LYS A 55 -14.118 7.668 -0.161 1.00 52.32 H new ATOM 0 HZ3 LYS A 55 -12.786 8.068 0.813 1.00 52.32 H new ATOM 882 N ARG A 56 -11.554 1.951 -2.482 1.00 41.41 N ATOM 883 CA ARG A 56 -11.951 1.849 -3.891 1.00 13.20 C ATOM 884 C ARG A 56 -11.661 0.444 -4.445 1.00 65.13 C ATOM 885 O ARG A 56 -12.302 -0.007 -5.396 1.00 45.21 O ATOM 886 CB ARG A 56 -11.228 2.913 -4.729 1.00 61.23 C ATOM 887 CG ARG A 56 -11.839 3.128 -6.109 1.00 42.02 C ATOM 888 CD ARG A 56 -11.081 4.180 -6.910 1.00 30.14 C ATOM 889 NE ARG A 56 -11.790 4.554 -8.133 1.00 11.23 N ATOM 890 CZ ARG A 56 -11.210 5.013 -9.212 1.00 42.12 C ATOM 891 NH1 ARG A 56 -9.920 5.079 -9.296 1.00 64.25 N ATOM 892 NH2 ARG A 56 -11.933 5.394 -10.214 1.00 14.14 N ATOM 0 H ARG A 56 -10.671 2.437 -2.327 1.00 41.41 H new ATOM 0 HA ARG A 56 -13.025 2.023 -3.954 1.00 13.20 H new ATOM 0 HB2 ARG A 56 -11.238 3.858 -4.186 1.00 61.23 H new ATOM 0 HB3 ARG A 56 -10.184 2.623 -4.845 1.00 61.23 H new ATOM 0 HG2 ARG A 56 -11.839 2.186 -6.657 1.00 42.02 H new ATOM 0 HG3 ARG A 56 -12.880 3.434 -6.001 1.00 42.02 H new ATOM 0 HD2 ARG A 56 -10.930 5.066 -6.293 1.00 30.14 H new ATOM 0 HD3 ARG A 56 -10.093 3.798 -7.166 1.00 30.14 H new ATOM 0 HE ARG A 56 -12.805 4.450 -8.146 1.00 11.23 H new ATOM 0 HH11 ARG A 56 -9.342 4.771 -8.514 1.00 64.25 H new ATOM 0 HH12 ARG A 56 -9.482 5.439 -10.144 1.00 64.25 H new ATOM 0 HH21 ARG A 56 -12.950 5.336 -10.160 1.00 14.14 H new ATOM 0 HH22 ARG A 56 -11.486 5.753 -11.058 1.00 14.14 H new ATOM 906 N TYR A 57 -10.682 -0.235 -3.856 1.00 22.23 N ATOM 907 CA TYR A 57 -10.363 -1.622 -4.220 1.00 61.32 C ATOM 908 C TYR A 57 -11.446 -2.585 -3.708 1.00 24.41 C ATOM 909 O TYR A 57 -11.873 -3.496 -4.418 1.00 52.20 O ATOM 910 CB TYR A 57 -8.992 -2.010 -3.642 1.00 22.55 C ATOM 911 CG TYR A 57 -8.542 -3.424 -3.982 1.00 11.01 C ATOM 912 CD1 TYR A 57 -7.940 -3.709 -5.205 1.00 12.12 C ATOM 913 CD2 TYR A 57 -8.712 -4.470 -3.078 1.00 5.31 C ATOM 914 CE1 TYR A 57 -7.523 -4.990 -5.515 1.00 75.20 C ATOM 915 CE2 TYR A 57 -8.299 -5.754 -3.384 1.00 3.12 C ATOM 916 CZ TYR A 57 -7.706 -6.008 -4.602 1.00 33.04 C ATOM 917 OH TYR A 57 -7.287 -7.283 -4.910 1.00 72.34 O ATOM 0 H TYR A 57 -10.090 0.150 -3.120 1.00 22.23 H new ATOM 0 HA TYR A 57 -10.329 -1.696 -5.307 1.00 61.32 H new ATOM 0 HB2 TYR A 57 -8.245 -1.306 -4.009 1.00 22.55 H new ATOM 0 HB3 TYR A 57 -9.025 -1.904 -2.558 1.00 22.55 H new ATOM 0 HD1 TYR A 57 -7.796 -2.916 -5.924 1.00 12.12 H new ATOM 0 HD2 TYR A 57 -9.174 -4.275 -2.122 1.00 5.31 H new ATOM 0 HE1 TYR A 57 -7.056 -5.193 -6.467 1.00 75.20 H new ATOM 0 HE2 TYR A 57 -8.440 -6.554 -2.672 1.00 3.12 H new ATOM 0 HH TYR A 57 -7.487 -7.883 -4.162 1.00 72.34 H new ATOM 927 N GLU A 58 -11.880 -2.367 -2.470 1.00 73.40 N ATOM 928 CA GLU A 58 -12.918 -3.194 -1.848 1.00 44.32 C ATOM 929 C GLU A 58 -14.316 -2.861 -2.391 1.00 42.03 C ATOM 930 O GLU A 58 -15.174 -3.740 -2.501 1.00 41.42 O ATOM 931 CB GLU A 58 -12.879 -3.015 -0.329 1.00 31.11 C ATOM 932 CG GLU A 58 -11.565 -3.475 0.296 1.00 24.41 C ATOM 933 CD GLU A 58 -11.493 -3.256 1.799 1.00 55.04 C ATOM 934 OE1 GLU A 58 -12.549 -3.057 2.439 1.00 2.01 O ATOM 935 OE2 GLU A 58 -10.376 -3.285 2.346 1.00 52.44 O ATOM 0 H GLU A 58 -11.528 -1.620 -1.871 1.00 73.40 H new ATOM 0 HA GLU A 58 -12.714 -4.235 -2.097 1.00 44.32 H new ATOM 0 HB2 GLU A 58 -13.040 -1.964 -0.089 1.00 31.11 H new ATOM 0 HB3 GLU A 58 -13.702 -3.573 0.118 1.00 31.11 H new ATOM 0 HG2 GLU A 58 -11.424 -4.535 0.085 1.00 24.41 H new ATOM 0 HG3 GLU A 58 -10.741 -2.943 -0.180 1.00 24.41 H new ATOM 942 N ASP A 59 -14.543 -1.588 -2.723 1.00 11.32 N ATOM 943 CA ASP A 59 -15.805 -1.157 -3.339 1.00 60.31 C ATOM 944 C ASP A 59 -15.586 -0.701 -4.798 1.00 52.40 C ATOM 945 O ASP A 59 -15.494 0.498 -5.080 1.00 21.12 O ATOM 946 CB ASP A 59 -16.439 -0.025 -2.520 1.00 34.42 C ATOM 947 CG ASP A 59 -16.739 -0.447 -1.092 1.00 52.21 C ATOM 948 OD1 ASP A 59 -17.686 -1.237 -0.891 1.00 71.32 O ATOM 949 OD2 ASP A 59 -16.040 0.013 -0.161 1.00 34.11 O ATOM 0 H ASP A 59 -13.870 -0.835 -2.576 1.00 11.32 H new ATOM 0 HA ASP A 59 -16.483 -2.010 -3.349 1.00 60.31 H new ATOM 0 HB2 ASP A 59 -15.767 0.833 -2.510 1.00 34.42 H new ATOM 0 HB3 ASP A 59 -17.361 0.298 -3.003 1.00 34.42 H new