USER MOD reduce.3.24.130724 H: found=0, std=0, add=291, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 291 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 Single : A 12 CYS SG : rot 180:sc= -1.77 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 MET CE :methyl -160:sc= -0.668 (180deg=-0.903) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc=-0.00885 X(o=-0.0088,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot -86:sc= 0.916 USER MOD Single : A 34 ASN : amide:sc= 0 K(o=0,f=-0.66) USER MOD Single : A 35 ASN : amide:sc= -0.337 K(o=-0.34,f=-3.3!) USER MOD Single : A 36 SER OG : rot 120:sc= -0.556 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 80 N PRO A 9 -10.527 -3.637 -2.873 1.00 0.00 N ATOM 81 CA PRO A 9 -10.907 -4.890 -2.242 1.00 0.00 C ATOM 82 C PRO A 9 -10.538 -4.890 -0.757 1.00 0.00 C ATOM 83 O PRO A 9 -9.678 -4.123 -0.327 1.00 0.00 O ATOM 84 CB PRO A 9 -10.181 -5.965 -3.035 1.00 0.00 C ATOM 85 CG PRO A 9 -9.063 -5.252 -3.778 1.00 0.00 C ATOM 86 CD PRO A 9 -9.339 -3.758 -3.713 1.00 0.00 C ATOM 0 HA PRO A 9 -11.983 -5.060 -2.258 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -9.782 -6.735 -2.375 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -10.858 -6.461 -3.731 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -8.098 -5.482 -3.327 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -9.019 -5.587 -4.814 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -8.495 -3.218 -3.285 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -9.512 -3.344 -4.706 1.00 0.00 H new ATOM 94 N GLU A 10 -11.208 -5.760 -0.015 1.00 0.00 N ATOM 95 CA GLU A 10 -10.961 -5.870 1.413 1.00 0.00 C ATOM 96 C GLU A 10 -9.870 -6.907 1.685 1.00 0.00 C ATOM 97 O GLU A 10 -8.818 -6.578 2.230 1.00 0.00 O ATOM 98 CB GLU A 10 -12.247 -6.217 2.166 1.00 0.00 C ATOM 99 CG GLU A 10 -12.416 -5.330 3.401 1.00 0.00 C ATOM 100 CD GLU A 10 -11.327 -5.619 4.436 1.00 0.00 C ATOM 101 OE1 GLU A 10 -10.248 -5.000 4.313 1.00 0.00 O ATOM 102 OE2 GLU A 10 -11.598 -6.452 5.328 1.00 0.00 O ATOM 0 H GLU A 10 -11.921 -6.394 -0.375 1.00 0.00 H new ATOM 0 HA GLU A 10 -10.614 -4.903 1.778 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -13.105 -6.093 1.505 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -12.225 -7.265 2.467 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -12.375 -4.281 3.108 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -13.398 -5.500 3.843 1.00 0.00 H new ATOM 109 N ASP A 11 -10.159 -8.140 1.293 1.00 0.00 N ATOM 110 CA ASP A 11 -9.215 -9.227 1.488 1.00 0.00 C ATOM 111 C ASP A 11 -7.802 -8.732 1.174 1.00 0.00 C ATOM 112 O ASP A 11 -6.900 -8.854 2.002 1.00 0.00 O ATOM 113 CB ASP A 11 -9.524 -10.398 0.553 1.00 0.00 C ATOM 114 CG ASP A 11 -8.814 -11.708 0.901 1.00 0.00 C ATOM 115 OD1 ASP A 11 -9.384 -12.462 1.719 1.00 0.00 O ATOM 116 OD2 ASP A 11 -7.718 -11.926 0.341 1.00 0.00 O ATOM 0 H ASP A 11 -11.033 -8.410 0.842 1.00 0.00 H new ATOM 0 HA ASP A 11 -9.293 -9.561 2.523 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -10.600 -10.573 0.558 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -9.252 -10.114 -0.463 1.00 0.00 H new ATOM 121 N CYS A 12 -7.652 -8.184 -0.023 1.00 0.00 N ATOM 122 CA CYS A 12 -6.364 -7.671 -0.455 1.00 0.00 C ATOM 123 C CYS A 12 -5.778 -6.827 0.678 1.00 0.00 C ATOM 124 O CYS A 12 -4.688 -7.113 1.171 1.00 0.00 O ATOM 125 CB CYS A 12 -6.480 -6.876 -1.757 1.00 0.00 C ATOM 126 SG CYS A 12 -7.010 -7.978 -3.118 1.00 0.00 S ATOM 0 H CYS A 12 -8.402 -8.084 -0.707 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.693 -8.502 -0.672 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -7.198 -6.065 -1.635 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -5.521 -6.419 -2.001 1.00 0.00 H new ATOM 0 HG CYS A 12 -7.108 -7.293 -4.218 1.00 0.00 H new ATOM 132 N VAL A 13 -6.528 -5.802 1.059 1.00 0.00 N ATOM 133 CA VAL A 13 -6.096 -4.915 2.125 1.00 0.00 C ATOM 134 C VAL A 13 -5.716 -5.746 3.352 1.00 0.00 C ATOM 135 O VAL A 13 -4.597 -5.644 3.853 1.00 0.00 O ATOM 136 CB VAL A 13 -7.185 -3.881 2.418 1.00 0.00 C ATOM 137 CG1 VAL A 13 -7.032 -3.308 3.829 1.00 0.00 C ATOM 138 CG2 VAL A 13 -7.179 -2.766 1.370 1.00 0.00 C ATOM 0 H VAL A 13 -7.432 -5.567 0.648 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.209 -4.358 1.822 1.00 0.00 H new ATOM 0 HB VAL A 13 -8.149 -4.386 2.364 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -7.818 -2.576 4.012 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -7.110 -4.114 4.559 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -6.059 -2.826 3.922 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -7.963 -2.045 1.602 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -6.211 -2.265 1.377 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -7.359 -3.193 0.383 1.00 0.00 H new ATOM 148 N THR A 14 -6.668 -6.550 3.801 1.00 0.00 N ATOM 149 CA THR A 14 -6.447 -7.398 4.960 1.00 0.00 C ATOM 150 C THR A 14 -5.055 -8.031 4.900 1.00 0.00 C ATOM 151 O THR A 14 -4.224 -7.797 5.776 1.00 0.00 O ATOM 152 CB THR A 14 -7.580 -8.425 5.017 1.00 0.00 C ATOM 153 OG1 THR A 14 -8.687 -7.692 5.534 1.00 0.00 O ATOM 154 CG2 THR A 14 -7.332 -9.512 6.065 1.00 0.00 C ATOM 0 H THR A 14 -7.595 -6.632 3.383 1.00 0.00 H new ATOM 0 HA THR A 14 -6.467 -6.819 5.883 1.00 0.00 H new ATOM 0 HB THR A 14 -7.702 -8.886 4.037 1.00 0.00 H new ATOM 0 HG1 THR A 14 -9.467 -8.282 5.602 1.00 0.00 H new ATOM 0 HG21 THR A 14 -8.165 -10.215 6.065 1.00 0.00 H new ATOM 0 HG22 THR A 14 -6.410 -10.042 5.828 1.00 0.00 H new ATOM 0 HG23 THR A 14 -7.244 -9.054 7.050 1.00 0.00 H new ATOM 162 N THR A 15 -4.844 -8.821 3.857 1.00 0.00 N ATOM 163 CA THR A 15 -3.568 -9.489 3.671 1.00 0.00 C ATOM 164 C THR A 15 -2.417 -8.564 4.072 1.00 0.00 C ATOM 165 O THR A 15 -1.568 -8.936 4.880 1.00 0.00 O ATOM 166 CB THR A 15 -3.489 -9.962 2.218 1.00 0.00 C ATOM 167 OG1 THR A 15 -4.107 -11.246 2.237 1.00 0.00 O ATOM 168 CG2 THR A 15 -2.053 -10.246 1.771 1.00 0.00 C ATOM 0 H THR A 15 -5.536 -9.013 3.132 1.00 0.00 H new ATOM 0 HA THR A 15 -3.482 -10.362 4.318 1.00 0.00 H new ATOM 0 HB THR A 15 -3.929 -9.207 1.566 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.101 -11.625 1.333 1.00 0.00 H new ATOM 0 HG21 THR A 15 -2.054 -10.578 0.733 1.00 0.00 H new ATOM 0 HG22 THR A 15 -1.458 -9.337 1.861 1.00 0.00 H new ATOM 0 HG23 THR A 15 -1.623 -11.025 2.401 1.00 0.00 H new ATOM 176 N ILE A 16 -2.427 -7.374 3.488 1.00 0.00 N ATOM 177 CA ILE A 16 -1.395 -6.392 3.774 1.00 0.00 C ATOM 178 C ILE A 16 -1.325 -6.157 5.284 1.00 0.00 C ATOM 179 O ILE A 16 -0.373 -6.578 5.938 1.00 0.00 O ATOM 180 CB ILE A 16 -1.630 -5.116 2.963 1.00 0.00 C ATOM 181 CG1 ILE A 16 -1.486 -5.385 1.464 1.00 0.00 C ATOM 182 CG2 ILE A 16 -0.708 -3.989 3.434 1.00 0.00 C ATOM 183 CD1 ILE A 16 -1.998 -4.200 0.643 1.00 0.00 C ATOM 0 H ILE A 16 -3.133 -7.068 2.819 1.00 0.00 H new ATOM 0 HA ILE A 16 -0.419 -6.764 3.463 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.655 -4.786 3.134 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -0.440 -5.574 1.224 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -2.042 -6.284 1.197 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.896 -3.094 2.841 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.902 -3.775 4.485 1.00 0.00 H new ATOM 0 HG23 ILE A 16 0.331 -4.294 3.312 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.884 -4.417 -0.419 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -3.051 -4.029 0.868 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -1.424 -3.308 0.895 1.00 0.00 H new ATOM 195 N VAL A 17 -2.347 -5.484 5.794 1.00 0.00 N ATOM 196 CA VAL A 17 -2.414 -5.188 7.215 1.00 0.00 C ATOM 197 C VAL A 17 -1.992 -6.426 8.010 1.00 0.00 C ATOM 198 O VAL A 17 -1.215 -6.324 8.958 1.00 0.00 O ATOM 199 CB VAL A 17 -3.814 -4.691 7.580 1.00 0.00 C ATOM 200 CG1 VAL A 17 -3.935 -4.453 9.087 1.00 0.00 C ATOM 201 CG2 VAL A 17 -4.169 -3.427 6.795 1.00 0.00 C ATOM 0 H VAL A 17 -3.135 -5.136 5.248 1.00 0.00 H new ATOM 0 HA VAL A 17 -1.722 -4.386 7.472 1.00 0.00 H new ATOM 0 HB VAL A 17 -4.528 -5.467 7.305 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.940 -4.100 9.320 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -3.745 -5.385 9.619 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -3.206 -3.704 9.397 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -5.169 -3.095 7.073 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -3.449 -2.642 7.025 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -4.142 -3.643 5.727 1.00 0.00 H new ATOM 211 N SER A 18 -2.523 -7.566 7.594 1.00 0.00 N ATOM 212 CA SER A 18 -2.212 -8.822 8.255 1.00 0.00 C ATOM 213 C SER A 18 -0.701 -8.943 8.464 1.00 0.00 C ATOM 214 O SER A 18 -0.251 -9.390 9.518 1.00 0.00 O ATOM 215 CB SER A 18 -2.733 -10.013 7.449 1.00 0.00 C ATOM 216 OG SER A 18 -3.915 -10.568 8.019 1.00 0.00 O ATOM 0 H SER A 18 -3.167 -7.646 6.807 1.00 0.00 H new ATOM 0 HA SER A 18 -2.709 -8.830 9.225 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.938 -9.697 6.426 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.961 -10.781 7.397 1.00 0.00 H new ATOM 0 HG SER A 18 -4.217 -11.325 7.474 1.00 0.00 H new ATOM 222 N MET A 19 0.040 -8.536 7.444 1.00 0.00 N ATOM 223 CA MET A 19 1.490 -8.593 7.503 1.00 0.00 C ATOM 224 C MET A 19 2.032 -7.656 8.585 1.00 0.00 C ATOM 225 O MET A 19 3.105 -7.896 9.137 1.00 0.00 O ATOM 226 CB MET A 19 2.073 -8.196 6.145 1.00 0.00 C ATOM 227 CG MET A 19 1.269 -8.818 5.001 1.00 0.00 C ATOM 228 SD MET A 19 2.371 -9.350 3.701 1.00 0.00 S ATOM 229 CE MET A 19 1.657 -8.481 2.315 1.00 0.00 C ATOM 0 H MET A 19 -0.337 -8.165 6.572 1.00 0.00 H new ATOM 0 HA MET A 19 1.785 -9.613 7.751 1.00 0.00 H new ATOM 0 HB2 MET A 19 2.071 -7.110 6.048 1.00 0.00 H new ATOM 0 HB3 MET A 19 3.112 -8.520 6.082 1.00 0.00 H new ATOM 0 HG2 MET A 19 0.692 -9.666 5.370 1.00 0.00 H new ATOM 0 HG3 MET A 19 0.555 -8.093 4.610 1.00 0.00 H new ATOM 0 HE1 MET A 19 1.975 -8.954 1.386 1.00 0.00 H new ATOM 0 HE2 MET A 19 0.570 -8.515 2.385 1.00 0.00 H new ATOM 0 HE3 MET A 19 1.989 -7.443 2.326 1.00 0.00 H new ATOM 239 N GLY A 20 1.266 -6.610 8.855 1.00 0.00 N ATOM 240 CA GLY A 20 1.656 -5.636 9.860 1.00 0.00 C ATOM 241 C GLY A 20 1.916 -4.268 9.227 1.00 0.00 C ATOM 242 O GLY A 20 2.728 -3.492 9.728 1.00 0.00 O ATOM 0 H GLY A 20 0.377 -6.415 8.395 1.00 0.00 H new ATOM 0 HA2 GLY A 20 0.871 -5.550 10.611 1.00 0.00 H new ATOM 0 HA3 GLY A 20 2.554 -5.979 10.375 1.00 0.00 H new ATOM 246 N PHE A 21 1.210 -4.013 8.135 1.00 0.00 N ATOM 247 CA PHE A 21 1.354 -2.752 7.428 1.00 0.00 C ATOM 248 C PHE A 21 0.259 -1.766 7.838 1.00 0.00 C ATOM 249 O PHE A 21 -0.746 -2.159 8.428 1.00 0.00 O ATOM 250 CB PHE A 21 1.216 -3.057 5.935 1.00 0.00 C ATOM 251 CG PHE A 21 2.422 -3.782 5.334 1.00 0.00 C ATOM 252 CD1 PHE A 21 3.618 -3.143 5.231 1.00 0.00 C ATOM 253 CD2 PHE A 21 2.298 -5.067 4.903 1.00 0.00 C ATOM 254 CE1 PHE A 21 4.737 -3.816 4.673 1.00 0.00 C ATOM 255 CE2 PHE A 21 3.418 -5.739 4.345 1.00 0.00 C ATOM 256 CZ PHE A 21 4.613 -5.100 4.242 1.00 0.00 C ATOM 0 H PHE A 21 0.536 -4.659 7.723 1.00 0.00 H new ATOM 0 HA PHE A 21 2.318 -2.302 7.664 1.00 0.00 H new ATOM 0 HB2 PHE A 21 0.325 -3.665 5.780 1.00 0.00 H new ATOM 0 HB3 PHE A 21 1.062 -2.122 5.396 1.00 0.00 H new ATOM 0 HD1 PHE A 21 3.717 -2.124 5.574 1.00 0.00 H new ATOM 0 HD2 PHE A 21 1.349 -5.575 4.985 1.00 0.00 H new ATOM 0 HE1 PHE A 21 5.687 -3.308 4.591 1.00 0.00 H new ATOM 0 HE2 PHE A 21 3.320 -6.758 4.002 1.00 0.00 H new ATOM 0 HZ PHE A 21 5.464 -5.612 3.818 1.00 0.00 H new ATOM 266 N SER A 22 0.491 -0.503 7.509 1.00 0.00 N ATOM 267 CA SER A 22 -0.464 0.542 7.835 1.00 0.00 C ATOM 268 C SER A 22 -1.622 0.525 6.836 1.00 0.00 C ATOM 269 O SER A 22 -1.403 0.435 5.628 1.00 0.00 O ATOM 270 CB SER A 22 0.207 1.917 7.846 1.00 0.00 C ATOM 271 OG SER A 22 1.565 1.845 8.271 1.00 0.00 O ATOM 0 H SER A 22 1.326 -0.180 7.020 1.00 0.00 H new ATOM 0 HA SER A 22 -0.853 0.349 8.835 1.00 0.00 H new ATOM 0 HB2 SER A 22 0.162 2.350 6.847 1.00 0.00 H new ATOM 0 HB3 SER A 22 -0.345 2.584 8.508 1.00 0.00 H new ATOM 0 HG SER A 22 1.958 2.743 8.263 1.00 0.00 H new ATOM 277 N ARG A 23 -2.829 0.612 7.375 1.00 0.00 N ATOM 278 CA ARG A 23 -4.022 0.607 6.546 1.00 0.00 C ATOM 279 C ARG A 23 -3.876 1.610 5.400 1.00 0.00 C ATOM 280 O ARG A 23 -4.257 1.324 4.266 1.00 0.00 O ATOM 281 CB ARG A 23 -5.265 0.957 7.366 1.00 0.00 C ATOM 282 CG ARG A 23 -6.499 0.229 6.829 1.00 0.00 C ATOM 283 CD ARG A 23 -7.663 1.201 6.626 1.00 0.00 C ATOM 284 NE ARG A 23 -8.930 0.449 6.483 1.00 0.00 N ATOM 285 CZ ARG A 23 -10.104 1.010 6.161 1.00 0.00 C ATOM 286 NH1 ARG A 23 -10.179 2.331 5.946 1.00 0.00 N ATOM 287 NH2 ARG A 23 -11.202 0.250 6.053 1.00 0.00 N ATOM 0 H ARG A 23 -3.006 0.686 8.377 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.140 -0.398 6.141 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.104 0.687 8.410 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.432 2.034 7.338 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -6.257 -0.256 5.884 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -6.794 -0.557 7.525 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -7.729 1.884 7.473 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -7.489 1.809 5.738 1.00 0.00 H new ATOM 0 HE ARG A 23 -8.908 -0.559 6.639 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -9.343 2.909 6.027 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -11.072 2.758 5.701 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -11.144 -0.755 6.216 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -12.095 0.677 5.808 1.00 0.00 H new ATOM 301 N ASP A 24 -3.323 2.767 5.736 1.00 0.00 N ATOM 302 CA ASP A 24 -3.121 3.814 4.749 1.00 0.00 C ATOM 303 C ASP A 24 -2.224 3.288 3.628 1.00 0.00 C ATOM 304 O ASP A 24 -2.539 3.445 2.450 1.00 0.00 O ATOM 305 CB ASP A 24 -2.435 5.032 5.371 1.00 0.00 C ATOM 306 CG ASP A 24 -3.370 5.996 6.105 1.00 0.00 C ATOM 307 OD1 ASP A 24 -4.511 5.574 6.390 1.00 0.00 O ATOM 308 OD2 ASP A 24 -2.922 7.134 6.364 1.00 0.00 O ATOM 0 H ASP A 24 -3.009 3.002 6.678 1.00 0.00 H new ATOM 0 HA ASP A 24 -4.098 4.107 4.364 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -1.674 4.684 6.070 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -1.918 5.580 4.584 1.00 0.00 H new ATOM 313 N GLN A 25 -1.123 2.673 4.034 1.00 0.00 N ATOM 314 CA GLN A 25 -0.177 2.122 3.078 1.00 0.00 C ATOM 315 C GLN A 25 -0.893 1.184 2.104 1.00 0.00 C ATOM 316 O GLN A 25 -0.876 1.408 0.895 1.00 0.00 O ATOM 317 CB GLN A 25 0.968 1.401 3.793 1.00 0.00 C ATOM 318 CG GLN A 25 1.897 2.399 4.486 1.00 0.00 C ATOM 319 CD GLN A 25 3.357 2.144 4.107 1.00 0.00 C ATOM 320 OE1 GLN A 25 3.977 1.184 4.533 1.00 0.00 O ATOM 321 NE2 GLN A 25 3.869 3.055 3.284 1.00 0.00 N ATOM 0 H GLN A 25 -0.865 2.544 5.012 1.00 0.00 H new ATOM 0 HA GLN A 25 0.255 2.945 2.508 1.00 0.00 H new ATOM 0 HB2 GLN A 25 0.562 0.706 4.528 1.00 0.00 H new ATOM 0 HB3 GLN A 25 1.535 0.810 3.074 1.00 0.00 H new ATOM 0 HG2 GLN A 25 1.618 3.415 4.208 1.00 0.00 H new ATOM 0 HG3 GLN A 25 1.779 2.321 5.567 1.00 0.00 H new ATOM 0 HE21 GLN A 25 3.294 3.835 2.965 1.00 0.00 H new ATOM 0 HE22 GLN A 25 4.837 2.974 2.972 1.00 0.00 H new ATOM 330 N ALA A 26 -1.505 0.152 2.668 1.00 0.00 N ATOM 331 CA ALA A 26 -2.225 -0.821 1.864 1.00 0.00 C ATOM 332 C ALA A 26 -3.082 -0.087 0.829 1.00 0.00 C ATOM 333 O ALA A 26 -2.895 -0.264 -0.374 1.00 0.00 O ATOM 334 CB ALA A 26 -3.059 -1.721 2.778 1.00 0.00 C ATOM 0 H ALA A 26 -1.517 -0.031 3.671 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.529 -1.461 1.322 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.599 -2.451 2.175 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.402 -2.241 3.475 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.771 -1.113 3.336 1.00 0.00 H new ATOM 340 N LEU A 27 -4.003 0.720 1.336 1.00 0.00 N ATOM 341 CA LEU A 27 -4.888 1.480 0.470 1.00 0.00 C ATOM 342 C LEU A 27 -4.063 2.168 -0.619 1.00 0.00 C ATOM 343 O LEU A 27 -4.232 1.884 -1.803 1.00 0.00 O ATOM 344 CB LEU A 27 -5.745 2.444 1.294 1.00 0.00 C ATOM 345 CG LEU A 27 -7.100 1.907 1.759 1.00 0.00 C ATOM 346 CD1 LEU A 27 -7.713 2.815 2.827 1.00 0.00 C ATOM 347 CD2 LEU A 27 -8.044 1.700 0.572 1.00 0.00 C ATOM 0 H LEU A 27 -4.155 0.864 2.334 1.00 0.00 H new ATOM 0 HA LEU A 27 -5.590 0.816 -0.034 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -5.175 2.745 2.173 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -5.917 3.343 0.702 1.00 0.00 H new ATOM 0 HG LEU A 27 -6.941 0.932 2.219 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -8.675 2.410 3.140 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -7.045 2.868 3.687 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -7.856 3.815 2.416 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -9.000 1.318 0.930 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -8.201 2.650 0.062 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -7.604 0.984 -0.122 1.00 0.00 H new ATOM 359 N LYS A 28 -3.188 3.061 -0.178 1.00 0.00 N ATOM 360 CA LYS A 28 -2.336 3.792 -1.101 1.00 0.00 C ATOM 361 C LYS A 28 -1.720 2.814 -2.103 1.00 0.00 C ATOM 362 O LYS A 28 -1.898 2.963 -3.311 1.00 0.00 O ATOM 363 CB LYS A 28 -1.303 4.620 -0.335 1.00 0.00 C ATOM 364 CG LYS A 28 -1.523 6.117 -0.561 1.00 0.00 C ATOM 365 CD LYS A 28 -0.555 6.660 -1.614 1.00 0.00 C ATOM 366 CE LYS A 28 -1.068 6.379 -3.027 1.00 0.00 C ATOM 367 NZ LYS A 28 -1.245 7.643 -3.776 1.00 0.00 N ATOM 0 H LYS A 28 -3.051 3.294 0.805 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.923 4.509 -1.675 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -1.369 4.396 0.730 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.299 4.344 -0.657 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -2.550 6.293 -0.881 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.384 6.654 0.377 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -0.427 7.734 -1.476 1.00 0.00 H new ATOM 0 HD3 LYS A 28 0.426 6.203 -1.482 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -0.365 5.733 -3.553 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.016 5.844 -2.976 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -1.594 7.433 -4.733 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -1.933 8.246 -3.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -0.333 8.139 -3.841 1.00 0.00 H new ATOM 381 N ALA A 29 -1.007 1.835 -1.565 1.00 0.00 N ATOM 382 CA ALA A 29 -0.363 0.833 -2.397 1.00 0.00 C ATOM 383 C ALA A 29 -1.313 0.428 -3.526 1.00 0.00 C ATOM 384 O ALA A 29 -0.945 0.479 -4.699 1.00 0.00 O ATOM 385 CB ALA A 29 0.055 -0.357 -1.531 1.00 0.00 C ATOM 0 H ALA A 29 -0.861 1.715 -0.563 1.00 0.00 H new ATOM 0 HA ALA A 29 0.540 1.236 -2.855 1.00 0.00 H new ATOM 0 HB1 ALA A 29 0.538 -1.109 -2.155 1.00 0.00 H new ATOM 0 HB2 ALA A 29 0.751 -0.021 -0.763 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.826 -0.790 -1.058 1.00 0.00 H new ATOM 391 N LEU A 30 -2.515 0.035 -3.133 1.00 0.00 N ATOM 392 CA LEU A 30 -3.520 -0.379 -4.098 1.00 0.00 C ATOM 393 C LEU A 30 -3.685 0.714 -5.156 1.00 0.00 C ATOM 394 O LEU A 30 -3.335 0.516 -6.318 1.00 0.00 O ATOM 395 CB LEU A 30 -4.824 -0.750 -3.388 1.00 0.00 C ATOM 396 CG LEU A 30 -4.799 -2.045 -2.574 1.00 0.00 C ATOM 397 CD1 LEU A 30 -5.746 -1.957 -1.375 1.00 0.00 C ATOM 398 CD2 LEU A 30 -5.105 -3.255 -3.459 1.00 0.00 C ATOM 0 H LEU A 30 -2.816 -0.006 -2.159 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.200 -1.282 -4.618 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -5.098 0.069 -2.723 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -5.612 -0.830 -4.137 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.792 -2.181 -2.180 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -5.709 -2.890 -0.813 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -5.441 -1.133 -0.730 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.763 -1.785 -1.727 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.081 -4.162 -2.856 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -6.094 -3.140 -3.903 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -4.358 -3.325 -4.250 1.00 0.00 H new ATOM 410 N ARG A 31 -4.219 1.844 -4.716 1.00 0.00 N ATOM 411 CA ARG A 31 -4.435 2.968 -5.610 1.00 0.00 C ATOM 412 C ARG A 31 -3.190 3.212 -6.467 1.00 0.00 C ATOM 413 O ARG A 31 -3.295 3.663 -7.606 1.00 0.00 O ATOM 414 CB ARG A 31 -4.763 4.241 -4.826 1.00 0.00 C ATOM 415 CG ARG A 31 -5.791 5.094 -5.572 1.00 0.00 C ATOM 416 CD ARG A 31 -5.524 6.585 -5.358 1.00 0.00 C ATOM 417 NE ARG A 31 -6.174 7.374 -6.429 1.00 0.00 N ATOM 418 CZ ARG A 31 -5.883 8.654 -6.701 1.00 0.00 C ATOM 419 NH1 ARG A 31 -4.953 9.297 -5.982 1.00 0.00 N ATOM 420 NH2 ARG A 31 -6.523 9.290 -7.691 1.00 0.00 N ATOM 0 H ARG A 31 -4.509 2.005 -3.751 1.00 0.00 H new ATOM 0 HA ARG A 31 -5.281 2.722 -6.252 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -5.150 3.977 -3.842 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -3.853 4.819 -4.666 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -5.756 4.864 -6.637 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -6.794 4.847 -5.225 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -5.904 6.895 -4.385 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -4.451 6.774 -5.356 1.00 0.00 H new ATOM 0 HE ARG A 31 -6.888 6.915 -6.995 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -4.466 8.813 -5.228 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -4.732 10.271 -6.189 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -7.231 8.800 -8.238 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -6.302 10.264 -7.898 1.00 0.00 H new ATOM 434 N ALA A 32 -2.041 2.902 -5.885 1.00 0.00 N ATOM 435 CA ALA A 32 -0.778 3.081 -6.580 1.00 0.00 C ATOM 436 C ALA A 32 -0.610 1.970 -7.619 1.00 0.00 C ATOM 437 O ALA A 32 -0.240 2.235 -8.762 1.00 0.00 O ATOM 438 CB ALA A 32 0.365 3.107 -5.564 1.00 0.00 C ATOM 0 H ALA A 32 -1.958 2.528 -4.940 1.00 0.00 H new ATOM 0 HA ALA A 32 -0.764 4.033 -7.111 1.00 0.00 H new ATOM 0 HB1 ALA A 32 1.313 3.241 -6.086 1.00 0.00 H new ATOM 0 HB2 ALA A 32 0.214 3.932 -4.868 1.00 0.00 H new ATOM 0 HB3 ALA A 32 0.384 2.166 -5.014 1.00 0.00 H new ATOM 444 N THR A 33 -0.890 0.750 -7.184 1.00 0.00 N ATOM 445 CA THR A 33 -0.775 -0.402 -8.061 1.00 0.00 C ATOM 446 C THR A 33 -2.105 -0.670 -8.767 1.00 0.00 C ATOM 447 O THR A 33 -2.405 -1.809 -9.123 1.00 0.00 O ATOM 448 CB THR A 33 -0.280 -1.585 -7.226 1.00 0.00 C ATOM 449 OG1 THR A 33 -1.056 -1.515 -6.032 1.00 0.00 O ATOM 450 CG2 THR A 33 1.161 -1.401 -6.746 1.00 0.00 C ATOM 0 H THR A 33 -1.196 0.535 -6.235 1.00 0.00 H new ATOM 0 HA THR A 33 -0.052 -0.223 -8.857 1.00 0.00 H new ATOM 0 HB THR A 33 -0.352 -2.500 -7.814 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.625 -0.905 -5.397 1.00 0.00 H new ATOM 0 HG21 THR A 33 1.462 -2.268 -6.159 1.00 0.00 H new ATOM 0 HG22 THR A 33 1.821 -1.299 -7.607 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.228 -0.504 -6.130 1.00 0.00 H new ATOM 458 N ASN A 34 -2.869 0.398 -8.947 1.00 0.00 N ATOM 459 CA ASN A 34 -4.161 0.292 -9.604 1.00 0.00 C ATOM 460 C ASN A 34 -4.942 -0.875 -8.997 1.00 0.00 C ATOM 461 O ASN A 34 -5.153 -1.894 -9.654 1.00 0.00 O ATOM 462 CB ASN A 34 -3.997 0.023 -11.101 1.00 0.00 C ATOM 463 CG ASN A 34 -5.175 0.595 -11.893 1.00 0.00 C ATOM 464 OD1 ASN A 34 -6.322 0.528 -11.483 1.00 0.00 O ATOM 465 ND2 ASN A 34 -4.829 1.158 -13.047 1.00 0.00 N ATOM 0 H ASN A 34 -2.618 1.341 -8.649 1.00 0.00 H new ATOM 0 HA ASN A 34 -4.690 1.235 -9.463 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -3.067 0.468 -11.454 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -3.924 -1.050 -11.275 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -5.543 1.568 -13.649 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -3.849 1.180 -13.330 1.00 0.00 H new ATOM 472 N ASN A 35 -5.351 -0.688 -7.751 1.00 0.00 N ATOM 473 CA ASN A 35 -6.104 -1.712 -7.048 1.00 0.00 C ATOM 474 C ASN A 35 -5.514 -3.086 -7.371 1.00 0.00 C ATOM 475 O ASN A 35 -6.077 -3.836 -8.166 1.00 0.00 O ATOM 476 CB ASN A 35 -7.571 -1.714 -7.485 1.00 0.00 C ATOM 477 CG ASN A 35 -8.188 -0.321 -7.339 1.00 0.00 C ATOM 478 OD1 ASN A 35 -7.547 0.630 -6.923 1.00 0.00 O ATOM 479 ND2 ASN A 35 -9.465 -0.255 -7.703 1.00 0.00 N ATOM 0 H ASN A 35 -5.175 0.158 -7.210 1.00 0.00 H new ATOM 0 HA ASN A 35 -6.045 -1.500 -5.980 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -7.645 -2.042 -8.522 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -8.132 -2.429 -6.884 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -9.967 0.631 -7.642 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -9.942 -1.090 -8.043 1.00 0.00 H new ATOM 486 N SER A 36 -4.386 -3.373 -6.738 1.00 0.00 N ATOM 487 CA SER A 36 -3.712 -4.643 -6.948 1.00 0.00 C ATOM 488 C SER A 36 -3.023 -5.090 -5.657 1.00 0.00 C ATOM 489 O SER A 36 -2.350 -4.295 -5.002 1.00 0.00 O ATOM 490 CB SER A 36 -2.695 -4.546 -8.087 1.00 0.00 C ATOM 491 OG SER A 36 -1.994 -5.771 -8.283 1.00 0.00 O ATOM 0 H SER A 36 -3.922 -2.748 -6.079 1.00 0.00 H new ATOM 0 HA SER A 36 -4.460 -5.384 -7.228 1.00 0.00 H new ATOM 0 HB2 SER A 36 -3.208 -4.271 -9.008 1.00 0.00 H new ATOM 0 HB3 SER A 36 -1.982 -3.751 -7.869 1.00 0.00 H new ATOM 0 HG SER A 36 -2.155 -6.098 -9.193 1.00 0.00 H new ATOM 497 N LEU A 37 -3.213 -6.360 -5.331 1.00 0.00 N ATOM 498 CA LEU A 37 -2.618 -6.921 -4.130 1.00 0.00 C ATOM 499 C LEU A 37 -1.161 -7.290 -4.414 1.00 0.00 C ATOM 500 O LEU A 37 -0.244 -6.675 -3.871 1.00 0.00 O ATOM 501 CB LEU A 37 -3.459 -8.090 -3.612 1.00 0.00 C ATOM 502 CG LEU A 37 -2.841 -8.908 -2.475 1.00 0.00 C ATOM 503 CD1 LEU A 37 -2.861 -8.123 -1.162 1.00 0.00 C ATOM 504 CD2 LEU A 37 -3.531 -10.267 -2.341 1.00 0.00 C ATOM 0 H LEU A 37 -3.771 -7.016 -5.878 1.00 0.00 H new ATOM 0 HA LEU A 37 -2.610 -6.184 -3.327 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -4.418 -7.699 -3.272 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -3.665 -8.761 -4.446 1.00 0.00 H new ATOM 0 HG LEU A 37 -1.796 -9.100 -2.720 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -2.416 -8.726 -0.371 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -2.290 -7.202 -1.280 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -3.891 -7.881 -0.899 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -3.074 -10.829 -1.526 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -4.590 -10.118 -2.129 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -3.422 -10.824 -3.272 1.00 0.00 H new ATOM 516 N GLU A 38 -0.992 -8.293 -5.263 1.00 0.00 N ATOM 517 CA GLU A 38 0.339 -8.751 -5.625 1.00 0.00 C ATOM 518 C GLU A 38 1.264 -7.557 -5.866 1.00 0.00 C ATOM 519 O GLU A 38 2.308 -7.437 -5.226 1.00 0.00 O ATOM 520 CB GLU A 38 0.290 -9.663 -6.853 1.00 0.00 C ATOM 521 CG GLU A 38 -0.539 -9.030 -7.973 1.00 0.00 C ATOM 522 CD GLU A 38 -1.269 -10.100 -8.787 1.00 0.00 C ATOM 523 OE1 GLU A 38 -1.850 -11.003 -8.146 1.00 0.00 O ATOM 524 OE2 GLU A 38 -1.229 -9.992 -10.032 1.00 0.00 O ATOM 0 H GLU A 38 -1.755 -8.801 -5.711 1.00 0.00 H new ATOM 0 HA GLU A 38 0.739 -9.334 -4.796 1.00 0.00 H new ATOM 0 HB2 GLU A 38 1.302 -9.855 -7.209 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -0.139 -10.627 -6.578 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -1.263 -8.336 -7.546 1.00 0.00 H new ATOM 0 HG3 GLU A 38 0.111 -8.450 -8.628 1.00 0.00 H new ATOM 531 N ARG A 39 0.849 -6.704 -6.790 1.00 0.00 N ATOM 532 CA ARG A 39 1.628 -5.523 -7.123 1.00 0.00 C ATOM 533 C ARG A 39 1.847 -4.663 -5.876 1.00 0.00 C ATOM 534 O ARG A 39 2.978 -4.295 -5.563 1.00 0.00 O ATOM 535 CB ARG A 39 0.928 -4.686 -8.195 1.00 0.00 C ATOM 536 CG ARG A 39 0.952 -5.398 -9.549 1.00 0.00 C ATOM 537 CD ARG A 39 1.748 -4.594 -10.578 1.00 0.00 C ATOM 538 NE ARG A 39 3.097 -4.292 -10.051 1.00 0.00 N ATOM 539 CZ ARG A 39 3.966 -3.461 -10.642 1.00 0.00 C ATOM 540 NH1 ARG A 39 3.633 -2.843 -11.783 1.00 0.00 N ATOM 541 NH2 ARG A 39 5.169 -3.247 -10.091 1.00 0.00 N ATOM 0 H ARG A 39 -0.017 -6.807 -7.319 1.00 0.00 H new ATOM 0 HA ARG A 39 2.590 -5.858 -7.511 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -0.104 -4.497 -7.898 1.00 0.00 H new ATOM 0 HB3 ARG A 39 1.418 -3.716 -8.281 1.00 0.00 H new ATOM 0 HG2 ARG A 39 1.394 -6.388 -9.435 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -0.068 -5.543 -9.906 1.00 0.00 H new ATOM 0 HD2 ARG A 39 1.830 -5.157 -11.508 1.00 0.00 H new ATOM 0 HD3 ARG A 39 1.224 -3.667 -10.812 1.00 0.00 H new ATOM 0 HE ARG A 39 3.383 -4.745 -9.183 1.00 0.00 H new ATOM 0 HH11 ARG A 39 2.717 -3.005 -12.202 1.00 0.00 H new ATOM 0 HH12 ARG A 39 4.295 -2.210 -12.232 1.00 0.00 H new ATOM 0 HH21 ARG A 39 5.423 -3.717 -9.222 1.00 0.00 H new ATOM 0 HH22 ARG A 39 5.831 -2.614 -10.541 1.00 0.00 H new ATOM 555 N ALA A 40 0.747 -4.367 -5.200 1.00 0.00 N ATOM 556 CA ALA A 40 0.804 -3.557 -3.995 1.00 0.00 C ATOM 557 C ALA A 40 1.978 -4.020 -3.130 1.00 0.00 C ATOM 558 O ALA A 40 2.924 -3.266 -2.907 1.00 0.00 O ATOM 559 CB ALA A 40 -0.533 -3.644 -3.257 1.00 0.00 C ATOM 0 H ALA A 40 -0.189 -4.674 -5.464 1.00 0.00 H new ATOM 0 HA ALA A 40 0.971 -2.509 -4.245 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -0.490 -3.036 -2.353 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -1.330 -3.277 -3.904 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -0.733 -4.681 -2.988 1.00 0.00 H new ATOM 565 N VAL A 41 1.880 -5.257 -2.667 1.00 0.00 N ATOM 566 CA VAL A 41 2.922 -5.829 -1.832 1.00 0.00 C ATOM 567 C VAL A 41 4.291 -5.429 -2.387 1.00 0.00 C ATOM 568 O VAL A 41 5.227 -5.188 -1.626 1.00 0.00 O ATOM 569 CB VAL A 41 2.738 -7.345 -1.730 1.00 0.00 C ATOM 570 CG1 VAL A 41 3.926 -7.994 -1.017 1.00 0.00 C ATOM 571 CG2 VAL A 41 1.423 -7.691 -1.030 1.00 0.00 C ATOM 0 H VAL A 41 1.094 -5.880 -2.854 1.00 0.00 H new ATOM 0 HA VAL A 41 2.856 -5.438 -0.817 1.00 0.00 H new ATOM 0 HB VAL A 41 2.694 -7.747 -2.742 1.00 0.00 H new ATOM 0 HG11 VAL A 41 3.770 -9.071 -0.958 1.00 0.00 H new ATOM 0 HG12 VAL A 41 4.840 -7.790 -1.574 1.00 0.00 H new ATOM 0 HG13 VAL A 41 4.015 -7.584 -0.011 1.00 0.00 H new ATOM 0 HG21 VAL A 41 1.317 -8.774 -0.970 1.00 0.00 H new ATOM 0 HG22 VAL A 41 1.425 -7.271 -0.024 1.00 0.00 H new ATOM 0 HG23 VAL A 41 0.589 -7.275 -1.596 1.00 0.00 H new ATOM 581 N ASP A 42 4.364 -5.371 -3.708 1.00 0.00 N ATOM 582 CA ASP A 42 5.603 -5.004 -4.373 1.00 0.00 C ATOM 583 C ASP A 42 5.905 -3.529 -4.102 1.00 0.00 C ATOM 584 O ASP A 42 7.015 -3.183 -3.700 1.00 0.00 O ATOM 585 CB ASP A 42 5.492 -5.193 -5.888 1.00 0.00 C ATOM 586 CG ASP A 42 6.783 -5.630 -6.581 1.00 0.00 C ATOM 587 OD1 ASP A 42 7.791 -4.911 -6.410 1.00 0.00 O ATOM 588 OD2 ASP A 42 6.734 -6.674 -7.268 1.00 0.00 O ATOM 0 H ASP A 42 3.586 -5.572 -4.336 1.00 0.00 H new ATOM 0 HA ASP A 42 6.396 -5.645 -3.986 1.00 0.00 H new ATOM 0 HB2 ASP A 42 4.719 -5.935 -6.091 1.00 0.00 H new ATOM 0 HB3 ASP A 42 5.158 -4.255 -6.332 1.00 0.00 H new ATOM 593 N TRP A 43 4.898 -2.700 -4.333 1.00 0.00 N ATOM 594 CA TRP A 43 5.042 -1.270 -4.118 1.00 0.00 C ATOM 595 C TRP A 43 5.392 -1.046 -2.646 1.00 0.00 C ATOM 596 O TRP A 43 6.158 -0.141 -2.317 1.00 0.00 O ATOM 597 CB TRP A 43 3.782 -0.520 -4.554 1.00 0.00 C ATOM 598 CG TRP A 43 3.939 1.001 -4.577 1.00 0.00 C ATOM 599 CD1 TRP A 43 4.354 1.772 -5.592 1.00 0.00 C ATOM 600 CD2 TRP A 43 3.665 1.911 -3.491 1.00 0.00 C ATOM 601 NE1 TRP A 43 4.368 3.107 -5.240 1.00 0.00 N ATOM 602 CE2 TRP A 43 3.936 3.194 -3.922 1.00 0.00 C ATOM 603 CE3 TRP A 43 3.204 1.658 -2.187 1.00 0.00 C ATOM 604 CZ2 TRP A 43 3.776 4.325 -3.112 1.00 0.00 C ATOM 605 CZ3 TRP A 43 3.050 2.799 -1.390 1.00 0.00 C ATOM 606 CH2 TRP A 43 3.318 4.097 -1.809 1.00 0.00 C ATOM 0 H TRP A 43 3.979 -2.991 -4.667 1.00 0.00 H new ATOM 0 HA TRP A 43 5.847 -0.867 -4.732 1.00 0.00 H new ATOM 0 HB2 TRP A 43 3.495 -0.860 -5.549 1.00 0.00 H new ATOM 0 HB3 TRP A 43 2.965 -0.780 -3.881 1.00 0.00 H new ATOM 0 HD1 TRP A 43 4.641 1.396 -6.563 1.00 0.00 H new ATOM 0 HE1 TRP A 43 4.645 3.886 -5.837 1.00 0.00 H new ATOM 0 HE3 TRP A 43 2.986 0.663 -1.829 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 3.994 5.319 -3.473 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 2.698 2.661 -0.378 1.00 0.00 H new ATOM 0 HH2 TRP A 43 3.173 4.926 -1.132 1.00 0.00 H new ATOM 617 N ILE A 44 4.814 -1.885 -1.799 1.00 0.00 N ATOM 618 CA ILE A 44 5.056 -1.789 -0.369 1.00 0.00 C ATOM 619 C ILE A 44 6.533 -2.072 -0.086 1.00 0.00 C ATOM 620 O ILE A 44 7.281 -1.170 0.285 1.00 0.00 O ATOM 621 CB ILE A 44 4.097 -2.701 0.398 1.00 0.00 C ATOM 622 CG1 ILE A 44 2.709 -2.067 0.511 1.00 0.00 C ATOM 623 CG2 ILE A 44 4.670 -3.073 1.767 1.00 0.00 C ATOM 624 CD1 ILE A 44 1.721 -3.024 1.180 1.00 0.00 C ATOM 0 H ILE A 44 4.179 -2.634 -2.075 1.00 0.00 H new ATOM 0 HA ILE A 44 4.851 -0.779 -0.014 1.00 0.00 H new ATOM 0 HB ILE A 44 3.983 -3.627 -0.166 1.00 0.00 H new ATOM 0 HG12 ILE A 44 2.773 -1.144 1.087 1.00 0.00 H new ATOM 0 HG13 ILE A 44 2.346 -1.799 -0.481 1.00 0.00 H new ATOM 0 HG21 ILE A 44 3.968 -3.722 2.291 1.00 0.00 H new ATOM 0 HG22 ILE A 44 5.618 -3.595 1.635 1.00 0.00 H new ATOM 0 HG23 ILE A 44 4.833 -2.168 2.351 1.00 0.00 H new ATOM 0 HD11 ILE A 44 0.743 -2.548 1.248 1.00 0.00 H new ATOM 0 HD12 ILE A 44 1.641 -3.936 0.589 1.00 0.00 H new ATOM 0 HD13 ILE A 44 2.074 -3.271 2.181 1.00 0.00 H new ATOM 636 N PHE A 45 6.907 -3.330 -0.270 1.00 0.00 N ATOM 637 CA PHE A 45 8.281 -3.743 -0.039 1.00 0.00 C ATOM 638 C PHE A 45 9.264 -2.702 -0.577 1.00 0.00 C ATOM 639 O PHE A 45 10.213 -2.326 0.110 1.00 0.00 O ATOM 640 CB PHE A 45 8.485 -5.058 -0.793 1.00 0.00 C ATOM 641 CG PHE A 45 8.282 -6.307 0.067 1.00 0.00 C ATOM 642 CD1 PHE A 45 7.112 -6.487 0.738 1.00 0.00 C ATOM 643 CD2 PHE A 45 9.270 -7.237 0.161 1.00 0.00 C ATOM 644 CE1 PHE A 45 6.924 -7.646 1.537 1.00 0.00 C ATOM 645 CE2 PHE A 45 9.081 -8.396 0.959 1.00 0.00 C ATOM 646 CZ PHE A 45 7.912 -8.576 1.631 1.00 0.00 C ATOM 0 H PHE A 45 6.283 -4.076 -0.576 1.00 0.00 H new ATOM 0 HA PHE A 45 8.461 -3.855 1.030 1.00 0.00 H new ATOM 0 HB2 PHE A 45 7.794 -5.093 -1.635 1.00 0.00 H new ATOM 0 HB3 PHE A 45 9.493 -5.075 -1.207 1.00 0.00 H new ATOM 0 HD1 PHE A 45 6.327 -5.749 0.663 1.00 0.00 H new ATOM 0 HD2 PHE A 45 10.199 -7.094 -0.372 1.00 0.00 H new ATOM 0 HE1 PHE A 45 5.996 -7.789 2.070 1.00 0.00 H new ATOM 0 HE2 PHE A 45 9.865 -9.135 1.033 1.00 0.00 H new ATOM 0 HZ PHE A 45 7.768 -9.457 2.239 1.00 0.00 H new ATOM 656 N SER A 46 9.005 -2.267 -1.801 1.00 0.00 N ATOM 657 CA SER A 46 9.855 -1.276 -2.439 1.00 0.00 C ATOM 658 C SER A 46 10.098 -0.103 -1.488 1.00 0.00 C ATOM 659 O SER A 46 11.241 0.291 -1.261 1.00 0.00 O ATOM 660 CB SER A 46 9.237 -0.780 -3.747 1.00 0.00 C ATOM 661 OG SER A 46 10.195 -0.714 -4.800 1.00 0.00 O ATOM 0 H SER A 46 8.218 -2.583 -2.368 1.00 0.00 H new ATOM 0 HA SER A 46 10.809 -1.747 -2.675 1.00 0.00 H new ATOM 0 HB2 SER A 46 8.424 -1.445 -4.038 1.00 0.00 H new ATOM 0 HB3 SER A 46 8.802 0.207 -3.591 1.00 0.00 H new ATOM 0 HG SER A 46 9.760 -0.395 -5.618 1.00 0.00 H new