USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 438 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 11 THR OG1 : rot -105:sc= 1.04 USER MOD Set 1.2: A 47 HIS :FLIP no HE2:sc= -0.576 F(o=-0.2,f=0.46) USER MOD Single : A 10 GLN : amide:sc= -0.585 X(o=-0.59,f=-0.3) USER MOD Single : A 13 MET CE :methyl 159:sc= -0.185 (180deg=-0.782) USER MOD Single : A 15 LYS NZ :NH3+ -117:sc= 0.00239 (180deg=-0.00599) USER MOD Single : A 17 ASN : amide:sc= 1.21 K(o=1.2,f=-0.066) USER MOD Single : A 28 LYS NZ :NH3+ 167:sc= -0.0259 (180deg=-0.206) USER MOD Single : A 31 TYR OH : rot 142:sc= 0.926 USER MOD Single : A 32 ASN :FLIP amide:sc= -0.232 F(o=-1.2,f=-0.23) USER MOD Single : A 33 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 44 GLN :FLIP amide:sc= -0.504 F(o=-1,f=-0.5) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 59 HIS : no HD1:sc= 0.17 K(o=0.17,f=-4.1!) USER MOD Single : A 63 SER OG : rot -85:sc= -1.11! USER MOD ----------------------------------------------------------------- ATOM 157 N GLN A 10 18.772 -3.532 2.240 1.00 1.16 N ATOM 158 CA GLN A 10 17.858 -3.054 3.251 1.00 1.03 C ATOM 159 C GLN A 10 16.505 -2.760 2.628 1.00 0.82 C ATOM 160 O GLN A 10 15.633 -2.157 3.247 1.00 0.75 O ATOM 161 CB GLN A 10 18.401 -1.809 3.954 1.00 1.41 C ATOM 162 CG GLN A 10 19.488 -2.100 4.976 1.00 2.13 C ATOM 163 CD GLN A 10 19.001 -2.985 6.109 1.00 2.70 C ATOM 164 OE1 GLN A 10 18.476 -2.499 7.110 1.00 3.22 O ATOM 165 NE2 GLN A 10 19.194 -4.288 5.973 1.00 3.25 N ATOM 0 HA GLN A 10 17.746 -3.836 4.002 1.00 1.03 H new ATOM 0 HB2 GLN A 10 18.796 -1.124 3.204 1.00 1.41 H new ATOM 0 HB3 GLN A 10 17.577 -1.297 4.451 1.00 1.41 H new ATOM 0 HG2 GLN A 10 20.329 -2.583 4.479 1.00 2.13 H new ATOM 0 HG3 GLN A 10 19.857 -1.160 5.387 1.00 2.13 H new ATOM 0 HE21 GLN A 10 19.633 -4.653 5.128 1.00 3.25 H new ATOM 0 HE22 GLN A 10 18.904 -4.927 6.714 1.00 3.25 H new ATOM 174 N THR A 11 16.350 -3.214 1.401 1.00 0.79 N ATOM 175 CA THR A 11 15.123 -3.056 0.642 1.00 0.66 C ATOM 176 C THR A 11 13.961 -3.797 1.288 1.00 0.52 C ATOM 177 O THR A 11 12.808 -3.574 0.945 1.00 0.46 O ATOM 178 CB THR A 11 15.372 -3.544 -0.796 1.00 0.82 C ATOM 179 OG1 THR A 11 16.447 -2.793 -1.364 1.00 0.98 O ATOM 180 CG2 THR A 11 14.136 -3.415 -1.675 1.00 0.80 C ATOM 0 H THR A 11 17.083 -3.711 0.894 1.00 0.79 H new ATOM 0 HA THR A 11 14.842 -2.003 0.627 1.00 0.66 H new ATOM 0 HB THR A 11 15.625 -4.603 -0.750 1.00 0.82 H new ATOM 0 HG1 THR A 11 16.089 -2.138 -1.999 1.00 0.98 H new ATOM 0 HG21 THR A 11 14.365 -3.773 -2.679 1.00 0.80 H new ATOM 0 HG22 THR A 11 13.326 -4.010 -1.253 1.00 0.80 H new ATOM 0 HG23 THR A 11 13.831 -2.370 -1.723 1.00 0.80 H new ATOM 188 N GLU A 12 14.257 -4.705 2.194 1.00 0.56 N ATOM 189 CA GLU A 12 13.250 -5.194 3.116 1.00 0.47 C ATOM 190 C GLU A 12 12.466 -4.053 3.746 1.00 0.37 C ATOM 191 O GLU A 12 11.241 -4.116 3.892 1.00 0.37 O ATOM 192 CB GLU A 12 13.917 -6.042 4.188 1.00 0.60 C ATOM 193 CG GLU A 12 14.983 -5.303 4.982 1.00 1.46 C ATOM 194 CD GLU A 12 15.510 -6.106 6.150 1.00 2.08 C ATOM 195 OE1 GLU A 12 15.965 -7.248 5.937 1.00 2.44 O ATOM 196 OE2 GLU A 12 15.480 -5.593 7.289 1.00 2.71 O ATOM 0 H GLU A 12 15.182 -5.119 2.313 1.00 0.56 H new ATOM 0 HA GLU A 12 12.539 -5.804 2.559 1.00 0.47 H new ATOM 0 HB2 GLU A 12 13.154 -6.408 4.875 1.00 0.60 H new ATOM 0 HB3 GLU A 12 14.368 -6.916 3.718 1.00 0.60 H new ATOM 0 HG2 GLU A 12 15.811 -5.048 4.320 1.00 1.46 H new ATOM 0 HG3 GLU A 12 14.569 -4.364 5.350 1.00 1.46 H new ATOM 203 N MET A 13 13.177 -2.994 4.048 1.00 0.45 N ATOM 204 CA MET A 13 12.599 -1.832 4.671 1.00 0.51 C ATOM 205 C MET A 13 11.892 -1.047 3.600 1.00 0.38 C ATOM 206 O MET A 13 10.792 -0.534 3.807 1.00 0.36 O ATOM 207 CB MET A 13 13.667 -0.972 5.352 1.00 0.71 C ATOM 208 CG MET A 13 14.362 -1.661 6.515 1.00 1.52 C ATOM 209 SD MET A 13 15.608 -0.615 7.298 1.00 2.46 S ATOM 210 CE MET A 13 14.599 0.761 7.851 1.00 3.07 C ATOM 0 H MET A 13 14.178 -2.915 3.867 1.00 0.45 H new ATOM 0 HA MET A 13 11.900 -2.139 5.449 1.00 0.51 H new ATOM 0 HB2 MET A 13 14.415 -0.685 4.613 1.00 0.71 H new ATOM 0 HB3 MET A 13 13.205 -0.052 5.711 1.00 0.71 H new ATOM 0 HG2 MET A 13 13.618 -1.951 7.257 1.00 1.52 H new ATOM 0 HG3 MET A 13 14.833 -2.578 6.160 1.00 1.52 H new ATOM 0 HE1 MET A 13 15.115 1.293 8.650 1.00 3.07 H new ATOM 0 HE2 MET A 13 14.423 1.441 7.018 1.00 3.07 H new ATOM 0 HE3 MET A 13 13.645 0.387 8.221 1.00 3.07 H new ATOM 220 N ASP A 14 12.549 -0.951 2.454 1.00 0.36 N ATOM 221 CA ASP A 14 11.941 -0.358 1.287 1.00 0.31 C ATOM 222 C ASP A 14 10.533 -0.931 1.036 1.00 0.22 C ATOM 223 O ASP A 14 9.549 -0.193 0.973 1.00 0.23 O ATOM 224 CB ASP A 14 12.829 -0.551 0.052 1.00 0.41 C ATOM 225 CG ASP A 14 14.073 0.316 0.059 1.00 0.60 C ATOM 226 OD1 ASP A 14 14.983 0.047 0.879 1.00 1.02 O ATOM 227 OD2 ASP A 14 14.131 1.283 -0.724 1.00 1.43 O ATOM 0 H ASP A 14 13.505 -1.279 2.314 1.00 0.36 H new ATOM 0 HA ASP A 14 11.839 0.711 1.475 1.00 0.31 H new ATOM 0 HB2 ASP A 14 13.126 -1.598 -0.012 1.00 0.41 H new ATOM 0 HB3 ASP A 14 12.247 -0.330 -0.842 1.00 0.41 H new ATOM 232 N LYS A 15 10.460 -2.258 0.924 1.00 0.19 N ATOM 233 CA LYS A 15 9.211 -2.998 0.729 1.00 0.21 C ATOM 234 C LYS A 15 8.160 -2.672 1.790 1.00 0.23 C ATOM 235 O LYS A 15 7.055 -2.243 1.452 1.00 0.25 O ATOM 236 CB LYS A 15 9.494 -4.505 0.781 1.00 0.26 C ATOM 237 CG LYS A 15 10.302 -5.045 -0.388 1.00 0.77 C ATOM 238 CD LYS A 15 10.723 -6.486 -0.133 1.00 0.95 C ATOM 239 CE LYS A 15 11.459 -7.091 -1.319 1.00 1.54 C ATOM 240 NZ LYS A 15 10.551 -7.379 -2.462 1.00 2.07 N ATOM 0 H LYS A 15 11.282 -2.860 0.967 1.00 0.19 H new ATOM 0 HA LYS A 15 8.817 -2.700 -0.243 1.00 0.21 H new ATOM 0 HB2 LYS A 15 10.026 -4.728 1.706 1.00 0.26 H new ATOM 0 HB3 LYS A 15 8.544 -5.037 0.824 1.00 0.26 H new ATOM 0 HG2 LYS A 15 9.710 -4.990 -1.302 1.00 0.77 H new ATOM 0 HG3 LYS A 15 11.185 -4.425 -0.543 1.00 0.77 H new ATOM 0 HD2 LYS A 15 11.364 -6.524 0.748 1.00 0.95 H new ATOM 0 HD3 LYS A 15 9.841 -7.086 0.089 1.00 0.95 H new ATOM 0 HE2 LYS A 15 12.243 -6.407 -1.644 1.00 1.54 H new ATOM 0 HE3 LYS A 15 11.950 -8.013 -1.007 1.00 1.54 H new ATOM 0 HZ1 LYS A 15 10.538 -8.403 -2.645 1.00 2.07 H new ATOM 0 HZ2 LYS A 15 9.590 -7.056 -2.232 1.00 2.07 H new ATOM 0 HZ3 LYS A 15 10.890 -6.880 -3.309 1.00 2.07 H new ATOM 254 N VAL A 16 8.498 -2.860 3.069 1.00 0.25 N ATOM 255 CA VAL A 16 7.532 -2.689 4.130 1.00 0.30 C ATOM 256 C VAL A 16 7.020 -1.257 4.202 1.00 0.31 C ATOM 257 O VAL A 16 5.837 -1.025 4.451 1.00 0.34 O ATOM 258 CB VAL A 16 8.113 -3.109 5.486 1.00 0.36 C ATOM 259 CG1 VAL A 16 8.268 -4.621 5.562 1.00 1.38 C ATOM 260 CG2 VAL A 16 9.434 -2.417 5.775 1.00 1.07 C ATOM 0 H VAL A 16 9.431 -3.129 3.382 1.00 0.25 H new ATOM 0 HA VAL A 16 6.689 -3.339 3.896 1.00 0.30 H new ATOM 0 HB VAL A 16 7.406 -2.794 6.254 1.00 0.36 H new ATOM 0 HG11 VAL A 16 8.682 -4.896 6.532 1.00 1.38 H new ATOM 0 HG12 VAL A 16 7.294 -5.093 5.436 1.00 1.38 H new ATOM 0 HG13 VAL A 16 8.940 -4.958 4.773 1.00 1.38 H new ATOM 0 HG21 VAL A 16 9.811 -2.743 6.745 1.00 1.07 H new ATOM 0 HG22 VAL A 16 10.156 -2.674 5.000 1.00 1.07 H new ATOM 0 HG23 VAL A 16 9.284 -1.337 5.788 1.00 1.07 H new ATOM 270 N ASN A 17 7.911 -0.306 3.976 1.00 0.31 N ATOM 271 CA ASN A 17 7.530 1.100 3.924 1.00 0.33 C ATOM 272 C ASN A 17 6.501 1.343 2.828 1.00 0.31 C ATOM 273 O ASN A 17 5.418 1.867 3.093 1.00 0.33 O ATOM 274 CB ASN A 17 8.749 2.002 3.702 1.00 0.35 C ATOM 275 CG ASN A 17 9.432 2.399 5.000 1.00 0.44 C ATOM 276 OD1 ASN A 17 9.073 3.399 5.619 1.00 1.21 O ATOM 277 ND2 ASN A 17 10.423 1.628 5.415 1.00 1.03 N ATOM 0 H ASN A 17 8.905 -0.480 3.825 1.00 0.31 H new ATOM 0 HA ASN A 17 7.087 1.352 4.888 1.00 0.33 H new ATOM 0 HB2 ASN A 17 9.465 1.486 3.063 1.00 0.35 H new ATOM 0 HB3 ASN A 17 8.438 2.901 3.171 1.00 0.35 H new ATOM 0 HD21 ASN A 17 10.919 1.855 6.277 1.00 1.03 H new ATOM 0 HD22 ASN A 17 10.691 0.806 4.873 1.00 1.03 H new ATOM 284 N VAL A 18 6.836 0.962 1.594 1.00 0.27 N ATOM 285 CA VAL A 18 5.943 1.169 0.478 1.00 0.27 C ATOM 286 C VAL A 18 4.609 0.439 0.674 1.00 0.29 C ATOM 287 O VAL A 18 3.552 0.939 0.282 1.00 0.32 O ATOM 288 CB VAL A 18 6.603 0.768 -0.839 1.00 0.25 C ATOM 289 CG1 VAL A 18 5.677 1.067 -2.001 1.00 0.29 C ATOM 290 CG2 VAL A 18 7.909 1.525 -0.995 1.00 0.27 C ATOM 0 H VAL A 18 7.719 0.511 1.354 1.00 0.27 H new ATOM 0 HA VAL A 18 5.725 2.236 0.432 1.00 0.27 H new ATOM 0 HB VAL A 18 6.807 -0.303 -0.831 1.00 0.25 H new ATOM 0 HG11 VAL A 18 6.159 0.777 -2.934 1.00 0.29 H new ATOM 0 HG12 VAL A 18 4.750 0.506 -1.881 1.00 0.29 H new ATOM 0 HG13 VAL A 18 5.455 2.134 -2.024 1.00 0.29 H new ATOM 0 HG21 VAL A 18 8.384 1.242 -1.934 1.00 0.27 H new ATOM 0 HG22 VAL A 18 7.710 2.597 -0.998 1.00 0.27 H new ATOM 0 HG23 VAL A 18 8.572 1.281 -0.165 1.00 0.27 H new ATOM 300 N ASP A 19 4.659 -0.730 1.314 1.00 0.29 N ATOM 301 CA ASP A 19 3.445 -1.494 1.609 1.00 0.32 C ATOM 302 C ASP A 19 2.576 -0.761 2.625 1.00 0.33 C ATOM 303 O ASP A 19 1.371 -0.613 2.428 1.00 0.37 O ATOM 304 CB ASP A 19 3.786 -2.893 2.139 1.00 0.35 C ATOM 305 CG ASP A 19 2.554 -3.665 2.593 1.00 0.50 C ATOM 306 OD1 ASP A 19 1.847 -4.223 1.732 1.00 0.88 O ATOM 307 OD2 ASP A 19 2.275 -3.706 3.814 1.00 0.85 O ATOM 0 H ASP A 19 5.522 -1.167 1.637 1.00 0.29 H new ATOM 0 HA ASP A 19 2.891 -1.598 0.676 1.00 0.32 H new ATOM 0 HB2 ASP A 19 4.297 -3.458 1.359 1.00 0.35 H new ATOM 0 HB3 ASP A 19 4.481 -2.802 2.974 1.00 0.35 H new ATOM 312 N LEU A 20 3.203 -0.299 3.705 1.00 0.33 N ATOM 313 CA LEU A 20 2.498 0.408 4.766 1.00 0.36 C ATOM 314 C LEU A 20 1.826 1.658 4.210 1.00 0.35 C ATOM 315 O LEU A 20 0.633 1.876 4.424 1.00 0.37 O ATOM 316 CB LEU A 20 3.478 0.766 5.898 1.00 0.38 C ATOM 317 CG LEU A 20 2.849 1.241 7.218 1.00 1.09 C ATOM 318 CD1 LEU A 20 3.825 1.034 8.364 1.00 1.86 C ATOM 319 CD2 LEU A 20 2.446 2.710 7.141 1.00 1.85 C ATOM 0 H LEU A 20 4.205 -0.404 3.866 1.00 0.33 H new ATOM 0 HA LEU A 20 1.722 -0.240 5.174 1.00 0.36 H new ATOM 0 HB2 LEU A 20 4.093 -0.109 6.107 1.00 0.38 H new ATOM 0 HB3 LEU A 20 4.147 1.547 5.537 1.00 0.38 H new ATOM 0 HG LEU A 20 1.950 0.650 7.395 1.00 1.09 H new ATOM 0 HD11 LEU A 20 3.371 1.373 9.295 1.00 1.86 H new ATOM 0 HD12 LEU A 20 4.071 -0.025 8.445 1.00 1.86 H new ATOM 0 HD13 LEU A 20 4.734 1.605 8.175 1.00 1.86 H new ATOM 0 HD21 LEU A 20 2.004 3.016 8.089 1.00 1.85 H new ATOM 0 HD22 LEU A 20 3.327 3.319 6.938 1.00 1.85 H new ATOM 0 HD23 LEU A 20 1.718 2.846 6.341 1.00 1.85 H new ATOM 331 N ALA A 21 2.597 2.473 3.498 1.00 0.34 N ATOM 332 CA ALA A 21 2.070 3.677 2.867 1.00 0.36 C ATOM 333 C ALA A 21 0.860 3.372 1.988 1.00 0.34 C ATOM 334 O ALA A 21 -0.183 4.014 2.115 1.00 0.35 O ATOM 335 CB ALA A 21 3.158 4.348 2.047 1.00 0.40 C ATOM 0 H ALA A 21 3.594 2.320 3.343 1.00 0.34 H new ATOM 0 HA ALA A 21 1.740 4.352 3.657 1.00 0.36 H new ATOM 0 HB1 ALA A 21 2.758 5.247 1.578 1.00 0.40 H new ATOM 0 HB2 ALA A 21 3.990 4.618 2.698 1.00 0.40 H new ATOM 0 HB3 ALA A 21 3.508 3.662 1.276 1.00 0.40 H new ATOM 341 N ALA A 22 0.994 2.379 1.112 1.00 0.33 N ATOM 342 CA ALA A 22 -0.088 2.014 0.203 1.00 0.33 C ATOM 343 C ALA A 22 -1.286 1.438 0.959 1.00 0.30 C ATOM 344 O ALA A 22 -2.432 1.550 0.513 1.00 0.30 O ATOM 345 CB ALA A 22 0.410 1.025 -0.832 1.00 0.36 C ATOM 0 H ALA A 22 1.838 1.815 1.013 1.00 0.33 H new ATOM 0 HA ALA A 22 -0.421 2.920 -0.302 1.00 0.33 H new ATOM 0 HB1 ALA A 22 -0.406 0.760 -1.504 1.00 0.36 H new ATOM 0 HB2 ALA A 22 1.221 1.475 -1.405 1.00 0.36 H new ATOM 0 HB3 ALA A 22 0.774 0.127 -0.332 1.00 0.36 H new ATOM 351 N ALA A 23 -1.018 0.857 2.124 1.00 0.31 N ATOM 352 CA ALA A 23 -2.064 0.274 2.942 1.00 0.30 C ATOM 353 C ALA A 23 -2.869 1.394 3.530 1.00 0.30 C ATOM 354 O ALA A 23 -4.101 1.345 3.616 1.00 0.27 O ATOM 355 CB ALA A 23 -1.467 -0.557 4.060 1.00 0.32 C ATOM 0 H ALA A 23 -0.081 0.780 2.520 1.00 0.31 H new ATOM 0 HA ALA A 23 -2.690 -0.376 2.330 1.00 0.30 H new ATOM 0 HB1 ALA A 23 -2.268 -0.986 4.662 1.00 0.32 H new ATOM 0 HB2 ALA A 23 -0.864 -1.359 3.635 1.00 0.32 H new ATOM 0 HB3 ALA A 23 -0.839 0.075 4.688 1.00 0.32 H new ATOM 361 N GLY A 24 -2.138 2.421 3.914 1.00 0.35 N ATOM 362 CA GLY A 24 -2.731 3.584 4.478 1.00 0.41 C ATOM 363 C GLY A 24 -3.621 4.296 3.486 1.00 0.39 C ATOM 364 O GLY A 24 -4.755 4.639 3.803 1.00 0.40 O ATOM 0 H GLY A 24 -1.122 2.459 3.838 1.00 0.35 H new ATOM 0 HA2 GLY A 24 -3.314 3.306 5.356 1.00 0.41 H new ATOM 0 HA3 GLY A 24 -1.949 4.263 4.818 1.00 0.41 H new ATOM 368 N VAL A 25 -3.106 4.493 2.273 1.00 0.40 N ATOM 369 CA VAL A 25 -3.869 5.128 1.202 1.00 0.43 C ATOM 370 C VAL A 25 -5.186 4.390 0.968 1.00 0.35 C ATOM 371 O VAL A 25 -6.245 5.015 0.847 1.00 0.34 O ATOM 372 CB VAL A 25 -3.069 5.164 -0.122 1.00 0.58 C ATOM 373 CG1 VAL A 25 -3.868 5.847 -1.222 1.00 1.21 C ATOM 374 CG2 VAL A 25 -1.730 5.858 0.071 1.00 1.00 C ATOM 0 H VAL A 25 -2.160 4.220 2.008 1.00 0.40 H new ATOM 0 HA VAL A 25 -4.072 6.152 1.517 1.00 0.43 H new ATOM 0 HB VAL A 25 -2.880 4.134 -0.425 1.00 0.58 H new ATOM 0 HG11 VAL A 25 -3.284 5.859 -2.142 1.00 1.21 H new ATOM 0 HG12 VAL A 25 -4.797 5.302 -1.389 1.00 1.21 H new ATOM 0 HG13 VAL A 25 -4.097 6.870 -0.924 1.00 1.21 H new ATOM 0 HG21 VAL A 25 -1.187 5.870 -0.874 1.00 1.00 H new ATOM 0 HG22 VAL A 25 -1.896 6.881 0.408 1.00 1.00 H new ATOM 0 HG23 VAL A 25 -1.146 5.321 0.818 1.00 1.00 H new ATOM 384 N ALA A 26 -5.108 3.059 0.925 1.00 0.36 N ATOM 385 CA ALA A 26 -6.287 2.225 0.717 1.00 0.40 C ATOM 386 C ALA A 26 -7.353 2.491 1.781 1.00 0.37 C ATOM 387 O ALA A 26 -8.493 2.819 1.457 1.00 0.46 O ATOM 388 CB ALA A 26 -5.899 0.753 0.716 1.00 0.46 C ATOM 0 H ALA A 26 -4.238 2.537 1.032 1.00 0.36 H new ATOM 0 HA ALA A 26 -6.711 2.482 -0.254 1.00 0.40 H new ATOM 0 HB1 ALA A 26 -6.788 0.142 0.560 1.00 0.46 H new ATOM 0 HB2 ALA A 26 -5.185 0.566 -0.086 1.00 0.46 H new ATOM 0 HB3 ALA A 26 -5.446 0.496 1.673 1.00 0.46 H new ATOM 394 N PHE A 27 -6.974 2.387 3.050 1.00 0.32 N ATOM 395 CA PHE A 27 -7.920 2.610 4.146 1.00 0.39 C ATOM 396 C PHE A 27 -8.378 4.063 4.202 1.00 0.46 C ATOM 397 O PHE A 27 -9.484 4.360 4.658 1.00 0.70 O ATOM 398 CB PHE A 27 -7.322 2.181 5.483 1.00 0.43 C ATOM 399 CG PHE A 27 -7.494 0.717 5.751 1.00 0.54 C ATOM 400 CD1 PHE A 27 -6.605 -0.201 5.214 1.00 1.03 C ATOM 401 CD2 PHE A 27 -8.526 0.257 6.548 1.00 1.08 C ATOM 402 CE1 PHE A 27 -6.743 -1.550 5.465 1.00 1.17 C ATOM 403 CE2 PHE A 27 -8.671 -1.094 6.802 1.00 1.18 C ATOM 404 CZ PHE A 27 -7.847 -1.994 6.236 1.00 0.93 C ATOM 0 H PHE A 27 -6.027 2.152 3.348 1.00 0.32 H new ATOM 0 HA PHE A 27 -8.796 1.992 3.950 1.00 0.39 H new ATOM 0 HB2 PHE A 27 -6.260 2.426 5.497 1.00 0.43 H new ATOM 0 HB3 PHE A 27 -7.791 2.750 6.285 1.00 0.43 H new ATOM 0 HD1 PHE A 27 -5.794 0.145 4.591 1.00 1.03 H new ATOM 0 HD2 PHE A 27 -9.225 0.960 6.976 1.00 1.08 H new ATOM 0 HE1 PHE A 27 -6.022 -2.256 5.081 1.00 1.17 H new ATOM 0 HE2 PHE A 27 -9.456 -1.431 7.463 1.00 1.18 H new ATOM 0 HZ PHE A 27 -8.026 -3.051 6.368 1.00 0.93 H new ATOM 414 N LYS A 28 -7.526 4.946 3.706 1.00 0.39 N ATOM 415 CA LYS A 28 -7.836 6.366 3.695 1.00 0.49 C ATOM 416 C LYS A 28 -9.035 6.625 2.797 1.00 0.53 C ATOM 417 O LYS A 28 -10.076 7.044 3.275 1.00 0.72 O ATOM 418 CB LYS A 28 -6.638 7.214 3.282 1.00 0.52 C ATOM 419 CG LYS A 28 -5.663 7.460 4.422 1.00 0.73 C ATOM 420 CD LYS A 28 -4.533 8.393 4.013 1.00 1.40 C ATOM 421 CE LYS A 28 -5.035 9.794 3.687 1.00 1.99 C ATOM 422 NZ LYS A 28 -5.742 10.427 4.829 1.00 2.26 N ATOM 0 H LYS A 28 -6.618 4.706 3.307 1.00 0.39 H new ATOM 0 HA LYS A 28 -8.087 6.665 4.713 1.00 0.49 H new ATOM 0 HB2 LYS A 28 -6.114 6.719 2.464 1.00 0.52 H new ATOM 0 HB3 LYS A 28 -6.992 8.172 2.901 1.00 0.52 H new ATOM 0 HG2 LYS A 28 -6.197 7.888 5.270 1.00 0.73 H new ATOM 0 HG3 LYS A 28 -5.246 6.509 4.754 1.00 0.73 H new ATOM 0 HD2 LYS A 28 -3.801 8.449 4.818 1.00 1.40 H new ATOM 0 HD3 LYS A 28 -4.020 7.981 3.144 1.00 1.40 H new ATOM 0 HE2 LYS A 28 -4.191 10.419 3.395 1.00 1.99 H new ATOM 0 HE3 LYS A 28 -5.707 9.745 2.830 1.00 1.99 H new ATOM 0 HZ1 LYS A 28 -5.868 11.442 4.640 1.00 2.26 H new ATOM 0 HZ2 LYS A 28 -6.673 9.979 4.952 1.00 2.26 H new ATOM 0 HZ3 LYS A 28 -5.181 10.304 5.696 1.00 2.26 H new ATOM 436 N GLU A 29 -8.909 6.333 1.514 1.00 0.51 N ATOM 437 CA GLU A 29 -10.033 6.509 0.595 1.00 0.72 C ATOM 438 C GLU A 29 -11.265 5.729 1.064 1.00 0.83 C ATOM 439 O GLU A 29 -12.338 6.314 1.275 1.00 1.02 O ATOM 440 CB GLU A 29 -9.652 6.081 -0.826 1.00 0.85 C ATOM 441 CG GLU A 29 -8.961 4.731 -0.902 1.00 1.25 C ATOM 442 CD GLU A 29 -8.953 4.155 -2.300 1.00 1.49 C ATOM 443 OE1 GLU A 29 -9.954 3.523 -2.689 1.00 1.60 O ATOM 444 OE2 GLU A 29 -7.948 4.327 -3.014 1.00 2.07 O ATOM 0 H GLU A 29 -8.055 5.978 1.084 1.00 0.51 H new ATOM 0 HA GLU A 29 -10.282 7.570 0.587 1.00 0.72 H new ATOM 0 HB2 GLU A 29 -10.553 6.051 -1.439 1.00 0.85 H new ATOM 0 HB3 GLU A 29 -8.997 6.837 -1.259 1.00 0.85 H new ATOM 0 HG2 GLU A 29 -7.934 4.833 -0.550 1.00 1.25 H new ATOM 0 HG3 GLU A 29 -9.461 4.034 -0.229 1.00 1.25 H new ATOM 451 N ARG A 30 -11.085 4.423 1.274 1.00 0.75 N ATOM 452 CA ARG A 30 -12.193 3.514 1.561 1.00 0.92 C ATOM 453 C ARG A 30 -13.044 3.986 2.737 1.00 1.01 C ATOM 454 O ARG A 30 -14.265 4.069 2.630 1.00 1.17 O ATOM 455 CB ARG A 30 -11.671 2.106 1.863 1.00 0.95 C ATOM 456 CG ARG A 30 -10.959 1.413 0.706 1.00 1.25 C ATOM 457 CD ARG A 30 -11.889 1.118 -0.458 1.00 1.86 C ATOM 458 NE ARG A 30 -11.962 2.222 -1.410 1.00 2.39 N ATOM 459 CZ ARG A 30 -12.941 2.374 -2.295 1.00 2.99 C ATOM 460 NH1 ARG A 30 -13.934 1.497 -2.344 1.00 3.23 N ATOM 461 NH2 ARG A 30 -12.919 3.389 -3.144 1.00 3.68 N ATOM 0 H ARG A 30 -10.172 3.969 1.250 1.00 0.75 H new ATOM 0 HA ARG A 30 -12.819 3.500 0.669 1.00 0.92 H new ATOM 0 HB2 ARG A 30 -10.985 2.164 2.708 1.00 0.95 H new ATOM 0 HB3 ARG A 30 -12.510 1.485 2.176 1.00 0.95 H new ATOM 0 HG2 ARG A 30 -10.138 2.041 0.360 1.00 1.25 H new ATOM 0 HG3 ARG A 30 -10.519 0.481 1.061 1.00 1.25 H new ATOM 0 HD2 ARG A 30 -11.547 0.220 -0.973 1.00 1.86 H new ATOM 0 HD3 ARG A 30 -12.888 0.905 -0.076 1.00 1.86 H new ATOM 0 HE ARG A 30 -11.217 2.918 -1.395 1.00 2.39 H new ATOM 0 HH11 ARG A 30 -13.947 0.705 -1.702 1.00 3.23 H new ATOM 0 HH12 ARG A 30 -14.685 1.615 -3.024 1.00 3.23 H new ATOM 0 HH21 ARG A 30 -12.149 4.057 -3.120 1.00 3.68 H new ATOM 0 HH22 ARG A 30 -13.672 3.503 -3.822 1.00 3.68 H new ATOM 475 N TYR A 31 -12.403 4.297 3.854 1.00 0.98 N ATOM 476 CA TYR A 31 -13.135 4.544 5.089 1.00 1.16 C ATOM 477 C TYR A 31 -12.997 5.965 5.573 1.00 1.45 C ATOM 478 O TYR A 31 -13.468 6.302 6.660 1.00 1.82 O ATOM 479 CB TYR A 31 -12.681 3.560 6.160 1.00 1.06 C ATOM 480 CG TYR A 31 -13.012 2.156 5.764 1.00 0.98 C ATOM 481 CD1 TYR A 31 -14.324 1.728 5.638 1.00 1.52 C ATOM 482 CD2 TYR A 31 -11.996 1.237 5.578 1.00 0.84 C ATOM 483 CE1 TYR A 31 -14.610 0.415 5.332 1.00 1.59 C ATOM 484 CE2 TYR A 31 -12.273 -0.068 5.264 1.00 0.92 C ATOM 485 CZ TYR A 31 -13.667 -0.389 4.918 1.00 1.15 C ATOM 486 OH TYR A 31 -13.850 -1.782 4.853 1.00 1.31 O ATOM 0 H TYR A 31 -11.390 4.384 3.932 1.00 0.98 H new ATOM 0 HA TYR A 31 -14.194 4.393 4.880 1.00 1.16 H new ATOM 0 HB2 TYR A 31 -11.606 3.655 6.316 1.00 1.06 H new ATOM 0 HB3 TYR A 31 -13.163 3.799 7.108 1.00 1.06 H new ATOM 0 HD1 TYR A 31 -15.131 2.431 5.781 1.00 1.52 H new ATOM 0 HD2 TYR A 31 -10.968 1.552 5.682 1.00 0.84 H new ATOM 0 HE1 TYR A 31 -15.621 0.048 5.435 1.00 1.59 H new ATOM 0 HE2 TYR A 31 -11.504 -0.826 5.270 1.00 0.92 H new ATOM 0 HH TYR A 31 -13.411 -2.132 4.050 1.00 1.31 H new ATOM 496 N ASN A 32 -12.390 6.809 4.765 1.00 1.44 N ATOM 497 CA ASN A 32 -12.105 8.150 5.201 1.00 1.86 C ATOM 498 C ASN A 32 -11.889 9.081 4.011 1.00 1.63 C ATOM 499 O ASN A 32 -11.169 10.059 4.126 1.00 2.11 O ATOM 500 CB ASN A 32 -10.877 8.073 6.099 1.00 2.65 C ATOM 501 CG ASN A 32 -10.611 9.338 6.901 1.00 3.48 C ATOM 502 OD1 ASN A 32 -11.663 10.020 7.330 1.00 3.97 O flip ATOM 503 ND2 ASN A 32 -9.458 9.688 7.153 1.00 4.04 N flip ATOM 0 H ASN A 32 -12.090 6.590 3.815 1.00 1.44 H new ATOM 0 HA ASN A 32 -12.946 8.568 5.754 1.00 1.86 H new ATOM 0 HB2 ASN A 32 -10.997 7.237 6.789 1.00 2.65 H new ATOM 0 HB3 ASN A 32 -10.004 7.856 5.484 1.00 2.65 H new ATOM 0 HD21 ASN A 32 -8.671 9.139 6.807 1.00 4.04 H new ATOM 0 HD22 ASN A 32 -9.289 10.527 7.708 1.00 4.04 H new ATOM 510 N MET A 33 -12.509 8.715 2.873 1.00 1.33 N ATOM 511 CA MET A 33 -12.592 9.529 1.639 1.00 1.71 C ATOM 512 C MET A 33 -11.382 10.455 1.363 1.00 1.41 C ATOM 513 O MET A 33 -10.539 10.066 0.559 1.00 1.51 O ATOM 514 CB MET A 33 -13.930 10.277 1.565 1.00 2.55 C ATOM 515 CG MET A 33 -15.123 9.353 1.389 1.00 3.32 C ATOM 516 SD MET A 33 -16.692 10.239 1.308 1.00 4.25 S ATOM 517 CE MET A 33 -17.829 8.885 1.022 1.00 5.24 C ATOM 0 H MET A 33 -12.982 7.816 2.781 1.00 1.33 H new ATOM 0 HA MET A 33 -12.546 8.808 0.822 1.00 1.71 H new ATOM 0 HB2 MET A 33 -14.063 10.862 2.475 1.00 2.55 H new ATOM 0 HB3 MET A 33 -13.899 10.982 0.735 1.00 2.55 H new ATOM 0 HG2 MET A 33 -14.993 8.770 0.477 1.00 3.32 H new ATOM 0 HG3 MET A 33 -15.153 8.646 2.218 1.00 3.32 H new ATOM 0 HE1 MET A 33 -18.845 9.273 0.948 1.00 5.24 H new ATOM 0 HE2 MET A 33 -17.566 8.379 0.093 1.00 5.24 H new ATOM 0 HE3 MET A 33 -17.769 8.179 1.850 1.00 5.24 H new ATOM 527 N PRO A 34 -11.269 11.690 1.956 1.00 1.34 N ATOM 528 CA PRO A 34 -10.113 12.572 1.725 1.00 1.43 C ATOM 529 C PRO A 34 -8.766 11.841 1.778 1.00 1.29 C ATOM 530 O PRO A 34 -8.295 11.432 2.846 1.00 1.91 O ATOM 531 CB PRO A 34 -10.198 13.616 2.855 1.00 1.79 C ATOM 532 CG PRO A 34 -11.344 13.203 3.719 1.00 1.69 C ATOM 533 CD PRO A 34 -12.229 12.346 2.865 1.00 1.49 C ATOM 0 HA PRO A 34 -10.154 13.003 0.725 1.00 1.43 H new ATOM 0 HB2 PRO A 34 -9.271 13.647 3.427 1.00 1.79 H new ATOM 0 HB3 PRO A 34 -10.356 14.616 2.450 1.00 1.79 H new ATOM 0 HG2 PRO A 34 -10.994 12.652 4.592 1.00 1.69 H new ATOM 0 HG3 PRO A 34 -11.886 14.074 4.089 1.00 1.69 H new ATOM 0 HD2 PRO A 34 -12.785 11.620 3.459 1.00 1.49 H new ATOM 0 HD3 PRO A 34 -12.962 12.940 2.319 1.00 1.49 H new ATOM 541 N VAL A 35 -8.155 11.680 0.613 1.00 0.78 N ATOM 542 CA VAL A 35 -6.887 10.985 0.491 1.00 0.60 C ATOM 543 C VAL A 35 -6.156 11.446 -0.761 1.00 0.73 C ATOM 544 O VAL A 35 -6.738 11.516 -1.843 1.00 1.16 O ATOM 545 CB VAL A 35 -7.089 9.456 0.459 1.00 0.70 C ATOM 546 CG1 VAL A 35 -7.911 9.064 -0.737 1.00 1.25 C ATOM 547 CG2 VAL A 35 -5.764 8.717 0.455 1.00 1.38 C ATOM 0 H VAL A 35 -8.526 12.028 -0.271 1.00 0.78 H new ATOM 0 HA VAL A 35 -6.283 11.226 1.366 1.00 0.60 H new ATOM 0 HB VAL A 35 -7.623 9.172 1.366 1.00 0.70 H new ATOM 0 HG11 VAL A 35 -8.046 7.982 -0.747 1.00 1.25 H new ATOM 0 HG12 VAL A 35 -8.885 9.551 -0.684 1.00 1.25 H new ATOM 0 HG13 VAL A 35 -7.399 9.374 -1.648 1.00 1.25 H new ATOM 0 HG21 VAL A 35 -5.947 7.643 0.432 1.00 1.38 H new ATOM 0 HG22 VAL A 35 -5.189 9.006 -0.425 1.00 1.38 H new ATOM 0 HG23 VAL A 35 -5.203 8.971 1.355 1.00 1.38 H new ATOM 557 N ILE A 36 -4.895 11.805 -0.611 1.00 0.73 N ATOM 558 CA ILE A 36 -4.092 12.191 -1.750 1.00 0.96 C ATOM 559 C ILE A 36 -3.017 11.141 -2.008 1.00 0.82 C ATOM 560 O ILE A 36 -1.914 11.215 -1.461 1.00 0.79 O ATOM 561 CB ILE A 36 -3.445 13.584 -1.561 1.00 1.32 C ATOM 562 CG1 ILE A 36 -4.519 14.660 -1.398 1.00 1.56 C ATOM 563 CG2 ILE A 36 -2.535 13.937 -2.730 1.00 1.57 C ATOM 564 CD1 ILE A 36 -5.459 14.775 -2.581 1.00 2.20 C ATOM 0 H ILE A 36 -4.409 11.837 0.285 1.00 0.73 H new ATOM 0 HA ILE A 36 -4.754 12.256 -2.613 1.00 0.96 H new ATOM 0 HB ILE A 36 -2.840 13.543 -0.655 1.00 1.32 H new ATOM 0 HG12 ILE A 36 -5.102 14.444 -0.503 1.00 1.56 H new ATOM 0 HG13 ILE A 36 -4.033 15.623 -1.238 1.00 1.56 H new ATOM 0 HG21 ILE A 36 -2.097 14.921 -2.566 1.00 1.57 H new ATOM 0 HG22 ILE A 36 -1.741 13.195 -2.810 1.00 1.57 H new ATOM 0 HG23 ILE A 36 -3.115 13.948 -3.653 1.00 1.57 H new ATOM 0 HD11 ILE A 36 -6.191 15.559 -2.389 1.00 2.20 H new ATOM 0 HD12 ILE A 36 -4.889 15.023 -3.476 1.00 2.20 H new ATOM 0 HD13 ILE A 36 -5.974 13.826 -2.730 1.00 2.20 H new ATOM 576 N ALA A 37 -3.388 10.120 -2.778 1.00 0.82 N ATOM 577 CA ALA A 37 -2.459 9.075 -3.207 1.00 0.81 C ATOM 578 C ALA A 37 -1.109 9.642 -3.627 1.00 0.90 C ATOM 579 O ALA A 37 -0.073 9.120 -3.233 1.00 0.79 O ATOM 580 CB ALA A 37 -3.069 8.274 -4.346 1.00 1.04 C ATOM 0 H ALA A 37 -4.340 9.993 -3.122 1.00 0.82 H new ATOM 0 HA ALA A 37 -2.284 8.421 -2.353 1.00 0.81 H new ATOM 0 HB1 ALA A 37 -2.371 7.498 -4.660 1.00 1.04 H new ATOM 0 HB2 ALA A 37 -3.998 7.813 -4.010 1.00 1.04 H new ATOM 0 HB3 ALA A 37 -3.277 8.936 -5.186 1.00 1.04 H new ATOM 586 N GLU A 38 -1.126 10.720 -4.410 1.00 1.18 N ATOM 587 CA GLU A 38 0.106 11.357 -4.871 1.00 1.35 C ATOM 588 C GLU A 38 1.007 11.763 -3.711 1.00 1.26 C ATOM 589 O GLU A 38 2.224 11.634 -3.792 1.00 1.29 O ATOM 590 CB GLU A 38 -0.194 12.596 -5.709 1.00 1.71 C ATOM 591 CG GLU A 38 -0.926 12.312 -7.004 1.00 2.03 C ATOM 592 CD GLU A 38 -0.921 13.515 -7.914 1.00 2.46 C ATOM 593 OE1 GLU A 38 -1.792 14.391 -7.743 1.00 2.74 O ATOM 594 OE2 GLU A 38 -0.066 13.574 -8.821 1.00 2.71 O ATOM 0 H GLU A 38 -1.980 11.170 -4.738 1.00 1.18 H new ATOM 0 HA GLU A 38 0.623 10.615 -5.480 1.00 1.35 H new ATOM 0 HB2 GLU A 38 -0.790 13.288 -5.113 1.00 1.71 H new ATOM 0 HB3 GLU A 38 0.745 13.100 -5.939 1.00 1.71 H new ATOM 0 HG2 GLU A 38 -0.458 11.468 -7.511 1.00 2.03 H new ATOM 0 HG3 GLU A 38 -1.954 12.022 -6.787 1.00 2.03 H new ATOM 601 N ALA A 39 0.414 12.244 -2.632 1.00 1.23 N ATOM 602 CA ALA A 39 1.196 12.776 -1.527 1.00 1.29 C ATOM 603 C ALA A 39 1.690 11.670 -0.606 1.00 1.09 C ATOM 604 O ALA A 39 2.750 11.798 -0.002 1.00 1.19 O ATOM 605 CB ALA A 39 0.428 13.837 -0.763 1.00 1.45 C ATOM 0 H ALA A 39 -0.596 12.278 -2.497 1.00 1.23 H new ATOM 0 HA ALA A 39 2.076 13.257 -1.954 1.00 1.29 H new ATOM 0 HB1 ALA A 39 1.042 14.212 0.055 1.00 1.45 H new ATOM 0 HB2 ALA A 39 0.176 14.658 -1.434 1.00 1.45 H new ATOM 0 HB3 ALA A 39 -0.488 13.404 -0.360 1.00 1.45 H new ATOM 611 N VAL A 40 0.939 10.583 -0.484 1.00 0.85 N ATOM 612 CA VAL A 40 1.473 9.403 0.173 1.00 0.71 C ATOM 613 C VAL A 40 2.569 8.815 -0.704 1.00 0.63 C ATOM 614 O VAL A 40 3.574 8.293 -0.223 1.00 0.65 O ATOM 615 CB VAL A 40 0.393 8.351 0.445 1.00 0.58 C ATOM 616 CG1 VAL A 40 0.972 7.228 1.296 1.00 1.14 C ATOM 617 CG2 VAL A 40 -0.807 8.990 1.133 1.00 0.98 C ATOM 0 H VAL A 40 -0.019 10.496 -0.823 1.00 0.85 H new ATOM 0 HA VAL A 40 1.874 9.700 1.142 1.00 0.71 H new ATOM 0 HB VAL A 40 0.055 7.931 -0.502 1.00 0.58 H new ATOM 0 HG11 VAL A 40 0.201 6.482 1.487 1.00 1.14 H new ATOM 0 HG12 VAL A 40 1.804 6.763 0.767 1.00 1.14 H new ATOM 0 HG13 VAL A 40 1.326 7.635 2.243 1.00 1.14 H new ATOM 0 HG21 VAL A 40 -1.566 8.231 1.320 1.00 0.98 H new ATOM 0 HG22 VAL A 40 -0.492 9.429 2.080 1.00 0.98 H new ATOM 0 HG23 VAL A 40 -1.222 9.768 0.492 1.00 0.98 H new ATOM 627 N GLU A 41 2.364 8.957 -2.006 1.00 0.67 N ATOM 628 CA GLU A 41 3.346 8.583 -3.007 1.00 0.70 C ATOM 629 C GLU A 41 4.590 9.463 -2.885 1.00 0.78 C ATOM 630 O GLU A 41 5.693 9.041 -3.227 1.00 0.72 O ATOM 631 CB GLU A 41 2.721 8.714 -4.399 1.00 0.88 C ATOM 632 CG GLU A 41 3.656 8.419 -5.554 1.00 1.01 C ATOM 633 CD GLU A 41 2.995 8.671 -6.893 1.00 1.29 C ATOM 634 OE1 GLU A 41 3.092 9.806 -7.404 1.00 1.75 O ATOM 635 OE2 GLU A 41 2.386 7.730 -7.448 1.00 1.41 O ATOM 0 H GLU A 41 1.503 9.339 -2.398 1.00 0.67 H new ATOM 0 HA GLU A 41 3.651 7.548 -2.850 1.00 0.70 H new ATOM 0 HB2 GLU A 41 1.867 8.039 -4.462 1.00 0.88 H new ATOM 0 HB3 GLU A 41 2.336 9.727 -4.513 1.00 0.88 H new ATOM 0 HG2 GLU A 41 4.548 9.039 -5.467 1.00 1.01 H new ATOM 0 HG3 GLU A 41 3.983 7.381 -5.500 1.00 1.01 H new ATOM 642 N ARG A 42 4.418 10.692 -2.397 1.00 1.04 N ATOM 643 CA ARG A 42 5.544 11.589 -2.148 1.00 1.20 C ATOM 644 C ARG A 42 6.576 10.952 -1.236 1.00 1.08 C ATOM 645 O ARG A 42 7.784 11.107 -1.417 1.00 1.12 O ATOM 646 CB ARG A 42 5.063 12.872 -1.488 1.00 1.56 C ATOM 647 CG ARG A 42 4.094 13.657 -2.332 1.00 1.84 C ATOM 648 CD ARG A 42 4.693 13.983 -3.671 1.00 1.95 C ATOM 649 NE ARG A 42 4.383 12.982 -4.696 1.00 1.93 N ATOM 650 CZ ARG A 42 4.890 13.003 -5.930 1.00 2.25 C ATOM 651 NH1 ARG A 42 5.776 13.931 -6.271 1.00 2.86 N ATOM 652 NH2 ARG A 42 4.533 12.085 -6.821 1.00 2.43 N ATOM 0 H ARG A 42 3.507 11.089 -2.166 1.00 1.04 H new ATOM 0 HA ARG A 42 5.999 11.802 -3.115 1.00 1.20 H new ATOM 0 HB2 ARG A 42 4.588 12.626 -0.538 1.00 1.56 H new ATOM 0 HB3 ARG A 42 5.925 13.499 -1.261 1.00 1.56 H new ATOM 0 HG2 ARG A 42 3.177 13.084 -2.469 1.00 1.84 H new ATOM 0 HG3 ARG A 42 3.820 14.578 -1.817 1.00 1.84 H new ATOM 0 HD2 ARG A 42 4.328 14.956 -3.999 1.00 1.95 H new ATOM 0 HD3 ARG A 42 5.775 14.067 -3.568 1.00 1.95 H new ATOM 0 HE ARG A 42 3.743 12.226 -4.452 1.00 1.93 H new ATOM 0 HH11 ARG A 42 6.071 14.630 -5.589 1.00 2.86 H new ATOM 0 HH12 ARG A 42 6.162 13.945 -7.215 1.00 2.86 H new ATOM 0 HH21 ARG A 42 3.867 11.357 -6.564 1.00 2.43 H new ATOM 0 HH22 ARG A 42 4.925 12.108 -7.762 1.00 2.43 H new ATOM 666 N GLU A 43 6.069 10.234 -0.257 1.00 1.02 N ATOM 667 CA GLU A 43 6.885 9.692 0.823 1.00 1.15 C ATOM 668 C GLU A 43 7.335 8.261 0.534 1.00 1.03 C ATOM 669 O GLU A 43 7.897 7.589 1.402 1.00 1.43 O ATOM 670 CB GLU A 43 6.113 9.739 2.143 1.00 1.38 C ATOM 671 CG GLU A 43 5.570 11.119 2.477 1.00 1.70 C ATOM 672 CD GLU A 43 5.107 11.234 3.913 1.00 2.14 C ATOM 673 OE1 GLU A 43 3.983 10.786 4.225 1.00 2.63 O ATOM 674 OE2 GLU A 43 5.870 11.778 4.740 1.00 2.40 O ATOM 0 H GLU A 43 5.078 10.006 -0.182 1.00 1.02 H new ATOM 0 HA GLU A 43 7.778 10.312 0.901 1.00 1.15 H new ATOM 0 HB2 GLU A 43 5.284 9.032 2.096 1.00 1.38 H new ATOM 0 HB3 GLU A 43 6.767 9.409 2.950 1.00 1.38 H new ATOM 0 HG2 GLU A 43 6.343 11.864 2.288 1.00 1.70 H new ATOM 0 HG3 GLU A 43 4.737 11.348 1.812 1.00 1.70 H new ATOM 681 N GLN A 44 7.095 7.800 -0.682 1.00 0.74 N ATOM 682 CA GLN A 44 7.531 6.469 -1.077 1.00 0.80 C ATOM 683 C GLN A 44 8.584 6.576 -2.169 1.00 0.65 C ATOM 684 O GLN A 44 8.610 7.551 -2.918 1.00 0.70 O ATOM 685 CB GLN A 44 6.345 5.579 -1.507 1.00 0.97 C ATOM 686 CG GLN A 44 5.555 6.056 -2.724 1.00 1.65 C ATOM 687 CD GLN A 44 6.150 5.614 -4.053 1.00 2.74 C ATOM 688 OE1 GLN A 44 5.782 4.425 -4.495 1.00 3.44 O flip ATOM 689 NE2 GLN A 44 6.935 6.326 -4.675 1.00 3.29 N flip ATOM 0 H GLN A 44 6.605 8.322 -1.408 1.00 0.74 H new ATOM 0 HA GLN A 44 7.979 5.981 -0.211 1.00 0.80 H new ATOM 0 HB2 GLN A 44 6.724 4.578 -1.715 1.00 0.97 H new ATOM 0 HB3 GLN A 44 5.659 5.491 -0.665 1.00 0.97 H new ATOM 0 HG2 GLN A 44 4.533 5.683 -2.652 1.00 1.65 H new ATOM 0 HG3 GLN A 44 5.499 7.144 -2.706 1.00 1.65 H new ATOM 0 HE21 GLN A 44 7.198 7.239 -4.305 1.00 3.29 H new ATOM 0 HE22 GLN A 44 7.323 6.004 -5.561 1.00 3.29 H new ATOM 698 N PRO A 45 9.509 5.612 -2.231 1.00 0.69 N ATOM 699 CA PRO A 45 10.526 5.573 -3.271 1.00 0.75 C ATOM 700 C PRO A 45 10.041 4.876 -4.540 1.00 0.63 C ATOM 701 O PRO A 45 9.061 4.124 -4.522 1.00 0.61 O ATOM 702 CB PRO A 45 11.641 4.766 -2.610 1.00 0.96 C ATOM 703 CG PRO A 45 10.933 3.817 -1.703 1.00 1.08 C ATOM 704 CD PRO A 45 9.661 4.503 -1.270 1.00 0.87 C ATOM 0 HA PRO A 45 10.824 6.569 -3.600 1.00 0.75 H new ATOM 0 HB2 PRO A 45 12.238 4.235 -3.351 1.00 0.96 H new ATOM 0 HB3 PRO A 45 12.322 5.411 -2.055 1.00 0.96 H new ATOM 0 HG2 PRO A 45 10.713 2.881 -2.217 1.00 1.08 H new ATOM 0 HG3 PRO A 45 11.553 3.570 -0.841 1.00 1.08 H new ATOM 0 HD2 PRO A 45 8.809 3.824 -1.306 1.00 0.87 H new ATOM 0 HD3 PRO A 45 9.734 4.869 -0.246 1.00 0.87 H new ATOM 712 N GLU A 46 10.761 5.098 -5.632 1.00 0.63 N ATOM 713 CA GLU A 46 10.470 4.444 -6.898 1.00 0.62 C ATOM 714 C GLU A 46 10.865 2.977 -6.802 1.00 0.52 C ATOM 715 O GLU A 46 10.384 2.131 -7.561 1.00 0.54 O ATOM 716 CB GLU A 46 11.230 5.132 -8.037 1.00 0.73 C ATOM 717 CG GLU A 46 11.236 4.338 -9.333 1.00 0.80 C ATOM 718 CD GLU A 46 12.044 5.004 -10.424 1.00 1.16 C ATOM 719 OE1 GLU A 46 13.200 5.389 -10.159 1.00 1.64 O ATOM 720 OE2 GLU A 46 11.526 5.139 -11.552 1.00 1.48 O ATOM 0 H GLU A 46 11.559 5.733 -5.664 1.00 0.63 H new ATOM 0 HA GLU A 46 9.403 4.517 -7.110 1.00 0.62 H new ATOM 0 HB2 GLU A 46 10.784 6.109 -8.222 1.00 0.73 H new ATOM 0 HB3 GLU A 46 12.259 5.306 -7.723 1.00 0.73 H new ATOM 0 HG2 GLU A 46 11.641 3.344 -9.143 1.00 0.80 H new ATOM 0 HG3 GLU A 46 10.210 4.204 -9.677 1.00 0.80 H new ATOM 727 N HIS A 47 11.759 2.703 -5.852 1.00 0.48 N ATOM 728 CA HIS A 47 12.250 1.358 -5.581 1.00 0.47 C ATOM 729 C HIS A 47 11.099 0.353 -5.550 1.00 0.35 C ATOM 730 O HIS A 47 11.223 -0.766 -6.047 1.00 0.43 O ATOM 731 CB HIS A 47 12.990 1.347 -4.239 1.00 0.56 C ATOM 732 CG HIS A 47 14.035 0.284 -4.129 1.00 0.71 C ATOM 733 ND1 HIS A 47 14.241 -0.831 -4.862 1.00 1.18 N flip ATOM 734 CD2 HIS A 47 15.050 0.324 -3.203 1.00 0.71 C flip ATOM 735 CE1 HIS A 47 15.376 -1.435 -4.383 1.00 1.22 C flip ATOM 736 NE2 HIS A 47 15.843 -0.712 -3.380 1.00 0.95 N flip ATOM 0 H HIS A 47 12.164 3.416 -5.246 1.00 0.48 H new ATOM 0 HA HIS A 47 12.933 1.068 -6.379 1.00 0.47 H new ATOM 0 HB2 HIS A 47 13.458 2.319 -4.086 1.00 0.56 H new ATOM 0 HB3 HIS A 47 12.264 1.213 -3.437 1.00 0.56 H new ATOM 0 HD1 HIS A 47 13.659 -1.163 -5.631 1.00 1.18 H new ATOM 0 HD2 HIS A 47 15.177 1.086 -2.448 1.00 0.71 H new ATOM 0 HE1 HIS A 47 15.814 -2.347 -4.761 1.00 1.22 H new ATOM 745 N LEU A 48 9.980 0.768 -4.968 1.00 0.25 N ATOM 746 CA LEU A 48 8.781 -0.055 -4.945 1.00 0.21 C ATOM 747 C LEU A 48 7.626 0.686 -5.608 1.00 0.27 C ATOM 748 O LEU A 48 6.538 0.731 -5.065 1.00 0.31 O ATOM 749 CB LEU A 48 8.348 -0.419 -3.512 1.00 0.26 C ATOM 750 CG LEU A 48 9.256 -1.347 -2.697 1.00 0.27 C ATOM 751 CD1 LEU A 48 9.638 -2.575 -3.504 1.00 0.28 C ATOM 752 CD2 LEU A 48 10.476 -0.595 -2.240 1.00 0.26 C ATOM 0 H LEU A 48 9.880 1.672 -4.505 1.00 0.25 H new ATOM 0 HA LEU A 48 9.022 -0.972 -5.483 1.00 0.21 H new ATOM 0 HB2 LEU A 48 8.232 0.509 -2.953 1.00 0.26 H new ATOM 0 HB3 LEU A 48 7.363 -0.882 -3.569 1.00 0.26 H new ATOM 0 HG LEU A 48 8.711 -1.690 -1.818 1.00 0.27 H new ATOM 0 HD11 LEU A 48 10.282 -3.218 -2.905 1.00 0.28 H new ATOM 0 HD12 LEU A 48 8.737 -3.122 -3.783 1.00 0.28 H new ATOM 0 HD13 LEU A 48 10.169 -2.268 -4.405 1.00 0.28 H new ATOM 0 HD21 LEU A 48 11.117 -1.260 -1.661 1.00 0.26 H new ATOM 0 HD22 LEU A 48 11.023 -0.227 -3.108 1.00 0.26 H new ATOM 0 HD23 LEU A 48 10.172 0.248 -1.619 1.00 0.26 H new ATOM 764 N ARG A 49 7.856 1.296 -6.760 1.00 0.31 N ATOM 765 CA ARG A 49 6.770 1.949 -7.490 1.00 0.41 C ATOM 766 C ARG A 49 5.776 0.904 -8.010 1.00 0.41 C ATOM 767 O ARG A 49 4.563 1.019 -7.810 1.00 0.43 O ATOM 768 CB ARG A 49 7.333 2.792 -8.637 1.00 0.54 C ATOM 769 CG ARG A 49 6.270 3.476 -9.478 1.00 1.23 C ATOM 770 CD ARG A 49 6.875 4.510 -10.414 1.00 1.31 C ATOM 771 NE ARG A 49 7.961 3.961 -11.225 1.00 1.89 N ATOM 772 CZ ARG A 49 8.014 4.041 -12.554 1.00 2.35 C ATOM 773 NH1 ARG A 49 7.003 4.568 -13.234 1.00 2.52 N ATOM 774 NH2 ARG A 49 9.073 3.579 -13.203 1.00 3.17 N ATOM 0 H ARG A 49 8.770 1.355 -7.209 1.00 0.31 H new ATOM 0 HA ARG A 49 6.237 2.615 -6.811 1.00 0.41 H new ATOM 0 HB2 ARG A 49 7.999 3.550 -8.225 1.00 0.54 H new ATOM 0 HB3 ARG A 49 7.937 2.153 -9.282 1.00 0.54 H new ATOM 0 HG2 ARG A 49 5.730 2.729 -10.060 1.00 1.23 H new ATOM 0 HG3 ARG A 49 5.543 3.958 -8.824 1.00 1.23 H new ATOM 0 HD2 ARG A 49 6.097 4.901 -11.070 1.00 1.31 H new ATOM 0 HD3 ARG A 49 7.251 5.350 -9.829 1.00 1.31 H new ATOM 0 HE ARG A 49 8.725 3.487 -10.743 1.00 1.89 H new ATOM 0 HH11 ARG A 49 6.181 4.914 -12.739 1.00 2.52 H new ATOM 0 HH12 ARG A 49 7.048 4.627 -14.251 1.00 2.52 H new ATOM 0 HH21 ARG A 49 9.847 3.162 -12.685 1.00 3.17 H new ATOM 0 HH22 ARG A 49 9.114 3.640 -14.220 1.00 3.17 H new ATOM 788 N SER A 50 6.314 -0.115 -8.658 1.00 0.42 N ATOM 789 CA SER A 50 5.519 -1.244 -9.129 1.00 0.44 C ATOM 790 C SER A 50 4.848 -1.940 -7.942 1.00 0.37 C ATOM 791 O SER A 50 3.681 -2.328 -7.999 1.00 0.36 O ATOM 792 CB SER A 50 6.415 -2.225 -9.882 1.00 0.48 C ATOM 793 OG SER A 50 7.183 -1.548 -10.867 1.00 1.37 O ATOM 0 H SER A 50 7.308 -0.186 -8.873 1.00 0.42 H new ATOM 0 HA SER A 50 4.744 -0.883 -9.805 1.00 0.44 H new ATOM 0 HB2 SER A 50 7.078 -2.731 -9.181 1.00 0.48 H new ATOM 0 HB3 SER A 50 5.804 -2.994 -10.355 1.00 0.48 H new ATOM 0 HG SER A 50 7.752 -2.192 -11.338 1.00 1.37 H new ATOM 799 N TRP A 51 5.610 -2.078 -6.873 1.00 0.33 N ATOM 800 CA TRP A 51 5.142 -2.652 -5.619 1.00 0.28 C ATOM 801 C TRP A 51 4.086 -1.775 -4.958 1.00 0.29 C ATOM 802 O TRP A 51 3.096 -2.290 -4.478 1.00 0.30 O ATOM 803 CB TRP A 51 6.384 -2.857 -4.742 1.00 0.25 C ATOM 804 CG TRP A 51 6.205 -3.078 -3.280 1.00 0.23 C ATOM 805 CD1 TRP A 51 5.954 -2.183 -2.266 1.00 0.23 C ATOM 806 CD2 TRP A 51 6.435 -4.316 -2.666 1.00 0.23 C ATOM 807 NE1 TRP A 51 5.977 -2.838 -1.066 1.00 0.25 N ATOM 808 CE2 TRP A 51 6.275 -4.151 -1.291 1.00 0.24 C ATOM 809 CE3 TRP A 51 6.751 -5.559 -3.172 1.00 0.25 C ATOM 810 CZ2 TRP A 51 6.426 -5.193 -0.407 1.00 0.27 C ATOM 811 CZ3 TRP A 51 6.902 -6.596 -2.309 1.00 0.27 C ATOM 812 CH2 TRP A 51 6.745 -6.418 -0.927 1.00 0.28 C ATOM 0 H TRP A 51 6.588 -1.790 -6.848 1.00 0.33 H new ATOM 0 HA TRP A 51 4.642 -3.607 -5.784 1.00 0.28 H new ATOM 0 HB2 TRP A 51 6.931 -3.712 -5.140 1.00 0.25 H new ATOM 0 HB3 TRP A 51 7.024 -1.983 -4.867 1.00 0.25 H new ATOM 0 HD1 TRP A 51 5.768 -1.127 -2.397 1.00 0.23 H new ATOM 0 HE1 TRP A 51 5.801 -2.416 -0.154 1.00 0.25 H new ATOM 0 HE3 TRP A 51 6.876 -5.705 -4.235 1.00 0.25 H new ATOM 0 HZ2 TRP A 51 6.298 -5.050 0.656 1.00 0.27 H new ATOM 0 HZ3 TRP A 51 7.147 -7.575 -2.693 1.00 0.27 H new ATOM 0 HH2 TRP A 51 6.878 -7.260 -0.263 1.00 0.28 H new ATOM 823 N PHE A 52 4.300 -0.466 -4.930 1.00 0.32 N ATOM 824 CA PHE A 52 3.286 0.466 -4.428 1.00 0.34 C ATOM 825 C PHE A 52 1.958 0.200 -5.114 1.00 0.35 C ATOM 826 O PHE A 52 0.919 0.112 -4.461 1.00 0.35 O ATOM 827 CB PHE A 52 3.705 1.920 -4.665 1.00 0.35 C ATOM 828 CG PHE A 52 2.838 2.925 -3.951 1.00 0.37 C ATOM 829 CD1 PHE A 52 3.043 3.198 -2.607 1.00 0.38 C ATOM 830 CD2 PHE A 52 1.826 3.600 -4.619 1.00 0.44 C ATOM 831 CE1 PHE A 52 2.259 4.121 -1.942 1.00 0.41 C ATOM 832 CE2 PHE A 52 1.036 4.524 -3.956 1.00 0.47 C ATOM 833 CZ PHE A 52 1.253 4.784 -2.617 1.00 0.44 C ATOM 0 H PHE A 52 5.162 -0.022 -5.247 1.00 0.32 H new ATOM 0 HA PHE A 52 3.184 0.309 -3.354 1.00 0.34 H new ATOM 0 HB2 PHE A 52 4.738 2.049 -4.340 1.00 0.35 H new ATOM 0 HB3 PHE A 52 3.679 2.126 -5.735 1.00 0.35 H new ATOM 0 HD1 PHE A 52 3.827 2.682 -2.072 1.00 0.38 H new ATOM 0 HD2 PHE A 52 1.653 3.403 -5.667 1.00 0.44 H new ATOM 0 HE1 PHE A 52 2.433 4.324 -0.896 1.00 0.41 H new ATOM 0 HE2 PHE A 52 0.250 5.041 -4.486 1.00 0.47 H new ATOM 0 HZ PHE A 52 0.637 5.504 -2.099 1.00 0.44 H new ATOM 843 N ARG A 53 2.010 0.068 -6.436 1.00 0.38 N ATOM 844 CA ARG A 53 0.845 -0.323 -7.209 1.00 0.40 C ATOM 845 C ARG A 53 0.257 -1.597 -6.650 1.00 0.34 C ATOM 846 O ARG A 53 -0.919 -1.646 -6.316 1.00 0.31 O ATOM 847 CB ARG A 53 1.212 -0.583 -8.657 1.00 0.46 C ATOM 848 CG ARG A 53 0.188 -0.054 -9.640 1.00 0.86 C ATOM 849 CD ARG A 53 0.732 -0.054 -11.058 1.00 1.50 C ATOM 850 NE ARG A 53 1.823 0.904 -11.222 1.00 2.07 N ATOM 851 CZ ARG A 53 2.965 0.638 -11.859 1.00 2.80 C ATOM 852 NH1 ARG A 53 3.175 -0.556 -12.397 1.00 3.09 N ATOM 853 NH2 ARG A 53 3.901 1.575 -11.954 1.00 3.68 N ATOM 0 H ARG A 53 2.850 0.227 -6.992 1.00 0.38 H new ATOM 0 HA ARG A 53 0.127 0.495 -7.151 1.00 0.40 H new ATOM 0 HB2 ARG A 53 2.178 -0.124 -8.868 1.00 0.46 H new ATOM 0 HB3 ARG A 53 1.329 -1.656 -8.808 1.00 0.46 H new ATOM 0 HG2 ARG A 53 -0.713 -0.666 -9.594 1.00 0.86 H new ATOM 0 HG3 ARG A 53 -0.100 0.959 -9.359 1.00 0.86 H new ATOM 0 HD2 ARG A 53 1.085 -1.054 -11.312 1.00 1.50 H new ATOM 0 HD3 ARG A 53 -0.071 0.187 -11.755 1.00 1.50 H new ATOM 0 HE ARG A 53 1.704 1.836 -10.824 1.00 2.07 H new ATOM 0 HH11 ARG A 53 2.460 -1.280 -12.326 1.00 3.09 H new ATOM 0 HH12 ARG A 53 4.051 -0.750 -12.882 1.00 3.09 H new ATOM 0 HH21 ARG A 53 3.746 2.495 -11.541 1.00 3.68 H new ATOM 0 HH22 ARG A 53 4.775 1.375 -12.440 1.00 3.68 H new ATOM 867 N GLU A 54 1.093 -2.625 -6.544 1.00 0.33 N ATOM 868 CA GLU A 54 0.632 -3.937 -6.130 1.00 0.31 C ATOM 869 C GLU A 54 0.058 -3.915 -4.716 1.00 0.28 C ATOM 870 O GLU A 54 -0.898 -4.630 -4.408 1.00 0.28 O ATOM 871 CB GLU A 54 1.751 -4.975 -6.195 1.00 0.39 C ATOM 872 CG GLU A 54 2.288 -5.234 -7.589 1.00 1.11 C ATOM 873 CD GLU A 54 3.199 -6.444 -7.626 1.00 1.27 C ATOM 874 OE1 GLU A 54 4.253 -6.420 -6.962 1.00 1.70 O ATOM 875 OE2 GLU A 54 2.848 -7.435 -8.301 1.00 1.64 O ATOM 0 H GLU A 54 2.093 -2.571 -6.740 1.00 0.33 H new ATOM 0 HA GLU A 54 -0.156 -4.217 -6.830 1.00 0.31 H new ATOM 0 HB2 GLU A 54 2.572 -4.646 -5.558 1.00 0.39 H new ATOM 0 HB3 GLU A 54 1.383 -5.914 -5.781 1.00 0.39 H new ATOM 0 HG2 GLU A 54 1.456 -5.385 -8.277 1.00 1.11 H new ATOM 0 HG3 GLU A 54 2.834 -4.357 -7.937 1.00 1.11 H new ATOM 882 N ARG A 55 0.649 -3.103 -3.858 1.00 0.29 N ATOM 883 CA ARG A 55 0.178 -2.962 -2.495 1.00 0.31 C ATOM 884 C ARG A 55 -1.203 -2.338 -2.517 1.00 0.28 C ATOM 885 O ARG A 55 -2.115 -2.810 -1.846 1.00 0.28 O ATOM 886 CB ARG A 55 1.132 -2.102 -1.664 1.00 0.42 C ATOM 887 CG ARG A 55 2.580 -2.570 -1.665 1.00 0.95 C ATOM 888 CD ARG A 55 2.759 -3.937 -1.024 1.00 1.13 C ATOM 889 NE ARG A 55 2.412 -5.044 -1.910 1.00 1.01 N ATOM 890 CZ ARG A 55 1.930 -6.205 -1.476 1.00 1.16 C ATOM 891 NH1 ARG A 55 1.676 -6.373 -0.182 1.00 1.83 N ATOM 892 NH2 ARG A 55 1.704 -7.196 -2.329 1.00 1.56 N ATOM 0 H ARG A 55 1.461 -2.529 -4.085 1.00 0.29 H new ATOM 0 HA ARG A 55 0.136 -3.948 -2.032 1.00 0.31 H new ATOM 0 HB2 ARG A 55 1.096 -1.079 -2.038 1.00 0.42 H new ATOM 0 HB3 ARG A 55 0.774 -2.078 -0.635 1.00 0.42 H new ATOM 0 HG2 ARG A 55 2.945 -2.605 -2.692 1.00 0.95 H new ATOM 0 HG3 ARG A 55 3.193 -1.842 -1.133 1.00 0.95 H new ATOM 0 HD2 ARG A 55 3.796 -4.048 -0.706 1.00 1.13 H new ATOM 0 HD3 ARG A 55 2.142 -3.993 -0.127 1.00 1.13 H new ATOM 0 HE ARG A 55 2.546 -4.921 -2.914 1.00 1.01 H new ATOM 0 HH11 ARG A 55 1.851 -5.613 0.475 1.00 1.83 H new ATOM 0 HH12 ARG A 55 1.306 -7.262 0.154 1.00 1.83 H new ATOM 0 HH21 ARG A 55 1.900 -7.069 -3.322 1.00 1.56 H new ATOM 0 HH22 ARG A 55 1.334 -8.085 -1.992 1.00 1.56 H new ATOM 906 N LEU A 56 -1.354 -1.285 -3.315 1.00 0.29 N ATOM 907 CA LEU A 56 -2.661 -0.695 -3.545 1.00 0.28 C ATOM 908 C LEU A 56 -3.608 -1.771 -4.052 1.00 0.26 C ATOM 909 O LEU A 56 -4.705 -1.933 -3.535 1.00 0.29 O ATOM 910 CB LEU A 56 -2.580 0.445 -4.565 1.00 0.31 C ATOM 911 CG LEU A 56 -1.737 1.654 -4.148 1.00 0.33 C ATOM 912 CD1 LEU A 56 -1.721 2.685 -5.263 1.00 0.37 C ATOM 913 CD2 LEU A 56 -2.285 2.270 -2.869 1.00 0.34 C ATOM 0 H LEU A 56 -0.589 -0.827 -3.810 1.00 0.29 H new ATOM 0 HA LEU A 56 -3.029 -0.282 -2.606 1.00 0.28 H new ATOM 0 HB2 LEU A 56 -2.175 0.047 -5.495 1.00 0.31 H new ATOM 0 HB3 LEU A 56 -3.592 0.788 -4.779 1.00 0.31 H new ATOM 0 HG LEU A 56 -0.717 1.320 -3.960 1.00 0.33 H new ATOM 0 HD11 LEU A 56 -1.119 3.541 -4.958 1.00 0.37 H new ATOM 0 HD12 LEU A 56 -1.292 2.242 -6.162 1.00 0.37 H new ATOM 0 HD13 LEU A 56 -2.740 3.013 -5.470 1.00 0.37 H new ATOM 0 HD21 LEU A 56 -1.674 3.128 -2.587 1.00 0.34 H new ATOM 0 HD22 LEU A 56 -3.313 2.595 -3.033 1.00 0.34 H new ATOM 0 HD23 LEU A 56 -2.262 1.530 -2.069 1.00 0.34 H new ATOM 925 N ILE A 57 -3.141 -2.540 -5.031 1.00 0.25 N ATOM 926 CA ILE A 57 -3.910 -3.601 -5.632 1.00 0.26 C ATOM 927 C ILE A 57 -4.499 -4.543 -4.574 1.00 0.27 C ATOM 928 O ILE A 57 -5.719 -4.666 -4.443 1.00 0.32 O ATOM 929 CB ILE A 57 -3.015 -4.387 -6.609 1.00 0.28 C ATOM 930 CG1 ILE A 57 -2.684 -3.528 -7.832 1.00 0.39 C ATOM 931 CG2 ILE A 57 -3.659 -5.686 -7.030 1.00 0.34 C ATOM 932 CD1 ILE A 57 -3.893 -3.133 -8.656 1.00 0.99 C ATOM 0 H ILE A 57 -2.207 -2.435 -5.427 1.00 0.25 H new ATOM 0 HA ILE A 57 -4.746 -3.157 -6.172 1.00 0.26 H new ATOM 0 HB ILE A 57 -2.089 -4.634 -6.090 1.00 0.28 H new ATOM 0 HG12 ILE A 57 -2.173 -2.624 -7.500 1.00 0.39 H new ATOM 0 HG13 ILE A 57 -1.987 -4.074 -8.468 1.00 0.39 H new ATOM 0 HG21 ILE A 57 -2.999 -6.213 -7.719 1.00 0.34 H new ATOM 0 HG22 ILE A 57 -3.836 -6.306 -6.151 1.00 0.34 H new ATOM 0 HG23 ILE A 57 -4.608 -5.478 -7.524 1.00 0.34 H new ATOM 0 HD11 ILE A 57 -3.573 -2.526 -9.503 1.00 0.99 H new ATOM 0 HD12 ILE A 57 -4.394 -4.030 -9.020 1.00 0.99 H new ATOM 0 HD13 ILE A 57 -4.583 -2.558 -8.038 1.00 0.99 H new ATOM 944 N ALA A 58 -3.632 -5.144 -3.776 1.00 0.28 N ATOM 945 CA ALA A 58 -4.060 -6.158 -2.821 1.00 0.34 C ATOM 946 C ALA A 58 -4.753 -5.550 -1.602 1.00 0.40 C ATOM 947 O ALA A 58 -5.679 -6.138 -1.049 1.00 0.48 O ATOM 948 CB ALA A 58 -2.872 -7.005 -2.386 1.00 0.40 C ATOM 0 H ALA A 58 -2.631 -4.950 -3.769 1.00 0.28 H new ATOM 0 HA ALA A 58 -4.791 -6.791 -3.325 1.00 0.34 H new ATOM 0 HB1 ALA A 58 -3.205 -7.759 -1.673 1.00 0.40 H new ATOM 0 HB2 ALA A 58 -2.437 -7.496 -3.257 1.00 0.40 H new ATOM 0 HB3 ALA A 58 -2.123 -6.367 -1.917 1.00 0.40 H new ATOM 954 N HIS A 59 -4.323 -4.364 -1.193 1.00 0.40 N ATOM 955 CA HIS A 59 -4.861 -3.739 0.008 1.00 0.50 C ATOM 956 C HIS A 59 -6.213 -3.103 -0.274 1.00 0.55 C ATOM 957 O HIS A 59 -7.044 -2.988 0.623 1.00 0.65 O ATOM 958 CB HIS A 59 -3.895 -2.707 0.602 1.00 0.55 C ATOM 959 CG HIS A 59 -2.713 -3.316 1.307 1.00 0.64 C ATOM 960 ND1 HIS A 59 -2.686 -3.564 2.661 1.00 0.90 N ATOM 961 CD2 HIS A 59 -1.509 -3.721 0.837 1.00 0.73 C ATOM 962 CE1 HIS A 59 -1.523 -4.092 2.988 1.00 0.95 C ATOM 963 NE2 HIS A 59 -0.788 -4.199 1.901 1.00 0.82 N ATOM 0 H HIS A 59 -3.607 -3.818 -1.672 1.00 0.40 H new ATOM 0 HA HIS A 59 -4.992 -4.528 0.749 1.00 0.50 H new ATOM 0 HB2 HIS A 59 -3.535 -2.058 -0.197 1.00 0.55 H new ATOM 0 HB3 HIS A 59 -4.439 -2.076 1.304 1.00 0.55 H new ATOM 0 HD2 HIS A 59 -1.177 -3.676 -0.190 1.00 0.73 H new ATOM 0 HE1 HIS A 59 -1.223 -4.388 3.982 1.00 0.95 H new ATOM 0 HE2 HIS A 59 0.159 -4.575 1.858 1.00 0.82 H new ATOM 972 N ARG A 60 -6.443 -2.689 -1.516 1.00 0.52 N ATOM 973 CA ARG A 60 -7.760 -2.208 -1.906 1.00 0.64 C ATOM 974 C ARG A 60 -8.702 -3.395 -2.047 1.00 0.65 C ATOM 975 O ARG A 60 -9.846 -3.336 -1.608 1.00 0.78 O ATOM 976 CB ARG A 60 -7.727 -1.401 -3.210 1.00 0.73 C ATOM 977 CG ARG A 60 -6.933 -0.104 -3.116 1.00 1.22 C ATOM 978 CD ARG A 60 -7.156 0.778 -4.335 1.00 1.44 C ATOM 979 NE ARG A 60 -8.430 1.490 -4.253 1.00 1.87 N ATOM 980 CZ ARG A 60 -9.444 1.329 -5.098 1.00 2.56 C ATOM 981 NH1 ARG A 60 -9.334 0.505 -6.137 1.00 2.86 N ATOM 982 NH2 ARG A 60 -10.564 2.012 -4.902 1.00 3.46 N ATOM 0 H ARG A 60 -5.744 -2.677 -2.259 1.00 0.52 H new ATOM 0 HA ARG A 60 -8.115 -1.533 -1.127 1.00 0.64 H new ATOM 0 HB2 ARG A 60 -7.299 -2.021 -3.998 1.00 0.73 H new ATOM 0 HB3 ARG A 60 -8.750 -1.168 -3.507 1.00 0.73 H new ATOM 0 HG2 ARG A 60 -7.225 0.437 -2.216 1.00 1.22 H new ATOM 0 HG3 ARG A 60 -5.871 -0.333 -3.021 1.00 1.22 H new ATOM 0 HD2 ARG A 60 -6.341 1.497 -4.420 1.00 1.44 H new ATOM 0 HD3 ARG A 60 -7.137 0.166 -5.237 1.00 1.44 H new ATOM 0 HE ARG A 60 -8.550 2.159 -3.492 1.00 1.87 H new ATOM 0 HH11 ARG A 60 -8.467 -0.009 -6.290 1.00 2.86 H new ATOM 0 HH12 ARG A 60 -10.117 0.388 -6.780 1.00 2.86 H new ATOM 0 HH21 ARG A 60 -10.640 2.651 -4.111 1.00 3.46 H new ATOM 0 HH22 ARG A 60 -11.350 1.898 -5.543 1.00 3.46 H new ATOM 996 N LEU A 61 -8.202 -4.486 -2.638 1.00 0.58 N ATOM 997 CA LEU A 61 -8.981 -5.722 -2.744 1.00 0.67 C ATOM 998 C LEU A 61 -9.300 -6.278 -1.362 1.00 0.70 C ATOM 999 O LEU A 61 -10.300 -6.973 -1.173 1.00 0.82 O ATOM 1000 CB LEU A 61 -8.231 -6.785 -3.553 1.00 0.70 C ATOM 1001 CG LEU A 61 -7.935 -6.421 -5.009 1.00 1.19 C ATOM 1002 CD1 LEU A 61 -7.264 -7.582 -5.723 1.00 1.83 C ATOM 1003 CD2 LEU A 61 -9.209 -6.014 -5.735 1.00 1.81 C ATOM 0 H LEU A 61 -7.269 -4.537 -3.047 1.00 0.58 H new ATOM 0 HA LEU A 61 -9.909 -5.476 -3.260 1.00 0.67 H new ATOM 0 HB2 LEU A 61 -7.287 -6.998 -3.052 1.00 0.70 H new ATOM 0 HB3 LEU A 61 -8.815 -7.705 -3.539 1.00 0.70 H new ATOM 0 HG LEU A 61 -7.253 -5.571 -5.014 1.00 1.19 H new ATOM 0 HD11 LEU A 61 -7.061 -7.305 -6.757 1.00 1.83 H new ATOM 0 HD12 LEU A 61 -6.327 -7.825 -5.222 1.00 1.83 H new ATOM 0 HD13 LEU A 61 -7.922 -8.451 -5.703 1.00 1.83 H new ATOM 0 HD21 LEU A 61 -8.973 -5.760 -6.768 1.00 1.81 H new ATOM 0 HD22 LEU A 61 -9.918 -6.842 -5.718 1.00 1.81 H new ATOM 0 HD23 LEU A 61 -9.649 -5.149 -5.240 1.00 1.81 H new ATOM 1015 N ALA A 62 -8.435 -5.991 -0.400 1.00 0.67 N ATOM 1016 CA ALA A 62 -8.674 -6.413 0.971 1.00 0.83 C ATOM 1017 C ALA A 62 -9.653 -5.480 1.674 1.00 0.94 C ATOM 1018 O ALA A 62 -10.573 -5.938 2.353 1.00 1.16 O ATOM 1019 CB ALA A 62 -7.365 -6.486 1.743 1.00 0.89 C ATOM 0 H ALA A 62 -7.568 -5.472 -0.542 1.00 0.67 H new ATOM 0 HA ALA A 62 -9.119 -7.408 0.941 1.00 0.83 H new ATOM 0 HB1 ALA A 62 -7.564 -6.803 2.767 1.00 0.89 H new ATOM 0 HB2 ALA A 62 -6.699 -7.203 1.263 1.00 0.89 H new ATOM 0 HB3 ALA A 62 -6.893 -5.503 1.753 1.00 0.89 H new ATOM 1025 N SER A 63 -9.471 -4.176 1.490 1.00 0.87 N ATOM 1026 CA SER A 63 -10.255 -3.187 2.217 1.00 1.05 C ATOM 1027 C SER A 63 -11.707 -3.122 1.742 1.00 1.16 C ATOM 1028 O SER A 63 -12.598 -2.876 2.542 1.00 1.33 O ATOM 1029 CB SER A 63 -9.600 -1.807 2.116 1.00 1.09 C ATOM 1030 OG SER A 63 -9.301 -1.480 0.772 1.00 1.62 O ATOM 0 H SER A 63 -8.788 -3.781 0.844 1.00 0.87 H new ATOM 0 HA SER A 63 -10.275 -3.503 3.260 1.00 1.05 H new ATOM 0 HB2 SER A 63 -10.266 -1.054 2.537 1.00 1.09 H new ATOM 0 HB3 SER A 63 -8.686 -1.791 2.709 1.00 1.09 H new ATOM 0 HG SER A 63 -8.432 -1.861 0.528 1.00 1.62 H new