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 13:sc= -11.2! 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 42:sc= 0.926 USER MOD Single : A 19 MET CE :methyl -158:sc= -0.428 (180deg=-0.799) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 171:sc= 0.353 USER MOD Single : A 34 ASN : amide:sc=-0.00921 X(o=-0.0092,f=-0.0042) USER MOD Single : A 35 ASN : amide:sc= -0.102 X(o=-0.1,f=-0.096) USER MOD Single : A 36 SER OG : rot 130:sc= -0.859 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 80 N PRO A 9 -10.121 -3.590 -2.979 1.00 0.00 N ATOM 81 CA PRO A 9 -10.744 -4.703 -2.284 1.00 0.00 C ATOM 82 C PRO A 9 -10.402 -4.680 -0.793 1.00 0.00 C ATOM 83 O PRO A 9 -9.408 -4.078 -0.390 1.00 0.00 O ATOM 84 CB PRO A 9 -10.232 -5.946 -2.993 1.00 0.00 C ATOM 85 CG PRO A 9 -8.988 -5.511 -3.750 1.00 0.00 C ATOM 86 CD PRO A 9 -8.968 -3.991 -3.780 1.00 0.00 C ATOM 0 HA PRO A 9 -11.833 -4.663 -2.317 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -9.998 -6.735 -2.278 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -10.984 -6.345 -3.674 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -8.091 -5.895 -3.263 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -8.998 -5.913 -4.763 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -8.040 -3.599 -3.363 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -9.044 -3.614 -4.800 1.00 0.00 H new ATOM 94 N GLU A 10 -11.244 -5.344 -0.015 1.00 0.00 N ATOM 95 CA GLU A 10 -11.042 -5.408 1.423 1.00 0.00 C ATOM 96 C GLU A 10 -10.033 -6.504 1.769 1.00 0.00 C ATOM 97 O GLU A 10 -9.079 -6.264 2.507 1.00 0.00 O ATOM 98 CB GLU A 10 -12.368 -5.633 2.153 1.00 0.00 C ATOM 99 CG GLU A 10 -12.925 -4.316 2.696 1.00 0.00 C ATOM 100 CD GLU A 10 -13.450 -4.490 4.123 1.00 0.00 C ATOM 101 OE1 GLU A 10 -14.630 -4.883 4.250 1.00 0.00 O ATOM 102 OE2 GLU A 10 -12.660 -4.227 5.055 1.00 0.00 O ATOM 0 H GLU A 10 -12.067 -5.842 -0.353 1.00 0.00 H new ATOM 0 HA GLU A 10 -10.639 -4.452 1.757 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -13.090 -6.084 1.472 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -12.221 -6.336 2.973 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -12.146 -3.554 2.682 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -13.728 -3.963 2.050 1.00 0.00 H new ATOM 109 N ASP A 11 -10.277 -7.685 1.220 1.00 0.00 N ATOM 110 CA ASP A 11 -9.401 -8.819 1.461 1.00 0.00 C ATOM 111 C ASP A 11 -7.946 -8.381 1.282 1.00 0.00 C ATOM 112 O ASP A 11 -7.123 -8.567 2.177 1.00 0.00 O ATOM 113 CB ASP A 11 -9.680 -9.951 0.471 1.00 0.00 C ATOM 114 CG ASP A 11 -10.946 -10.762 0.754 1.00 0.00 C ATOM 115 OD1 ASP A 11 -12.033 -10.259 0.398 1.00 0.00 O ATOM 116 OD2 ASP A 11 -10.797 -11.866 1.321 1.00 0.00 O ATOM 0 H ASP A 11 -11.070 -7.881 0.609 1.00 0.00 H new ATOM 0 HA ASP A 11 -9.582 -9.175 2.475 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -9.755 -9.527 -0.530 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -8.826 -10.629 0.467 1.00 0.00 H new ATOM 121 N CYS A 12 -7.673 -7.807 0.119 1.00 0.00 N ATOM 122 CA CYS A 12 -6.332 -7.341 -0.189 1.00 0.00 C ATOM 123 C CYS A 12 -5.804 -6.565 1.019 1.00 0.00 C ATOM 124 O CYS A 12 -4.766 -6.913 1.580 1.00 0.00 O ATOM 125 CB CYS A 12 -6.305 -6.498 -1.465 1.00 0.00 C ATOM 126 SG CYS A 12 -4.687 -5.659 -1.627 1.00 0.00 S ATOM 0 H CYS A 12 -8.358 -7.654 -0.621 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.683 -8.195 -0.383 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -6.484 -7.132 -2.333 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -7.106 -5.759 -1.440 1.00 0.00 H new ATOM 0 HG CYS A 12 -3.844 -6.176 -0.783 1.00 0.00 H new ATOM 132 N VAL A 13 -6.542 -5.527 1.384 1.00 0.00 N ATOM 133 CA VAL A 13 -6.161 -4.698 2.515 1.00 0.00 C ATOM 134 C VAL A 13 -5.830 -5.594 3.710 1.00 0.00 C ATOM 135 O VAL A 13 -4.751 -5.487 4.291 1.00 0.00 O ATOM 136 CB VAL A 13 -7.266 -3.684 2.817 1.00 0.00 C ATOM 137 CG1 VAL A 13 -6.913 -2.836 4.041 1.00 0.00 C ATOM 138 CG2 VAL A 13 -7.547 -2.800 1.600 1.00 0.00 C ATOM 0 H VAL A 13 -7.402 -5.241 0.916 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.265 -4.123 2.282 1.00 0.00 H new ATOM 0 HB VAL A 13 -8.176 -4.239 3.045 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -7.715 -2.124 4.234 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -6.787 -3.484 4.908 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -5.985 -2.296 3.854 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -8.336 -2.088 1.842 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -6.641 -2.258 1.327 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -7.864 -3.423 0.763 1.00 0.00 H new ATOM 148 N THR A 14 -6.777 -6.459 4.041 1.00 0.00 N ATOM 149 CA THR A 14 -6.600 -7.373 5.156 1.00 0.00 C ATOM 150 C THR A 14 -5.255 -8.094 5.046 1.00 0.00 C ATOM 151 O THR A 14 -4.383 -7.923 5.897 1.00 0.00 O ATOM 152 CB THR A 14 -7.798 -8.324 5.183 1.00 0.00 C ATOM 153 OG1 THR A 14 -8.869 -7.520 5.670 1.00 0.00 O ATOM 154 CG2 THR A 14 -7.649 -9.424 6.237 1.00 0.00 C ATOM 0 H THR A 14 -7.670 -6.546 3.556 1.00 0.00 H new ATOM 0 HA THR A 14 -6.570 -6.838 6.105 1.00 0.00 H new ATOM 0 HB THR A 14 -7.923 -8.778 4.200 1.00 0.00 H new ATOM 0 HG1 THR A 14 -9.687 -8.058 5.718 1.00 0.00 H new ATOM 0 HG21 THR A 14 -8.526 -10.071 6.214 1.00 0.00 H new ATOM 0 HG22 THR A 14 -6.757 -10.014 6.024 1.00 0.00 H new ATOM 0 HG23 THR A 14 -7.557 -8.972 7.225 1.00 0.00 H new ATOM 162 N THR A 15 -5.128 -8.885 3.991 1.00 0.00 N ATOM 163 CA THR A 15 -3.904 -9.632 3.758 1.00 0.00 C ATOM 164 C THR A 15 -2.683 -8.770 4.084 1.00 0.00 C ATOM 165 O THR A 15 -1.799 -9.194 4.827 1.00 0.00 O ATOM 166 CB THR A 15 -3.924 -10.135 2.313 1.00 0.00 C ATOM 167 OG1 THR A 15 -4.911 -11.163 2.317 1.00 0.00 O ATOM 168 CG2 THR A 15 -2.633 -10.860 1.927 1.00 0.00 C ATOM 0 H THR A 15 -5.853 -9.025 3.288 1.00 0.00 H new ATOM 0 HA THR A 15 -3.838 -10.497 4.418 1.00 0.00 H new ATOM 0 HB THR A 15 -4.083 -9.294 1.638 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.991 -11.544 1.417 1.00 0.00 H new ATOM 0 HG21 THR A 15 -2.700 -11.196 0.892 1.00 0.00 H new ATOM 0 HG22 THR A 15 -1.788 -10.180 2.034 1.00 0.00 H new ATOM 0 HG23 THR A 15 -2.490 -11.721 2.580 1.00 0.00 H new ATOM 176 N ILE A 16 -2.672 -7.575 3.511 1.00 0.00 N ATOM 177 CA ILE A 16 -1.574 -6.649 3.732 1.00 0.00 C ATOM 178 C ILE A 16 -1.435 -6.377 5.231 1.00 0.00 C ATOM 179 O ILE A 16 -0.439 -6.757 5.844 1.00 0.00 O ATOM 180 CB ILE A 16 -1.763 -5.384 2.892 1.00 0.00 C ATOM 181 CG1 ILE A 16 -1.575 -5.682 1.403 1.00 0.00 C ATOM 182 CG2 ILE A 16 -0.840 -4.263 3.374 1.00 0.00 C ATOM 183 CD1 ILE A 16 -2.185 -4.574 0.541 1.00 0.00 C ATOM 0 H ILE A 16 -3.406 -7.227 2.894 1.00 0.00 H new ATOM 0 HA ILE A 16 -0.633 -7.087 3.399 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.787 -5.036 3.024 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -0.513 -5.779 1.179 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -2.041 -6.637 1.158 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.994 -3.376 2.760 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -1.065 -4.028 4.414 1.00 0.00 H new ATOM 0 HG23 ILE A 16 0.198 -4.585 3.291 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -2.038 -4.810 -0.513 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -3.252 -4.496 0.750 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -1.700 -3.625 0.771 1.00 0.00 H new ATOM 195 N VAL A 17 -2.448 -5.722 5.777 1.00 0.00 N ATOM 196 CA VAL A 17 -2.452 -5.394 7.193 1.00 0.00 C ATOM 197 C VAL A 17 -2.017 -6.621 7.997 1.00 0.00 C ATOM 198 O VAL A 17 -1.178 -6.517 8.890 1.00 0.00 O ATOM 199 CB VAL A 17 -3.828 -4.866 7.605 1.00 0.00 C ATOM 200 CG1 VAL A 17 -3.899 -4.643 9.116 1.00 0.00 C ATOM 201 CG2 VAL A 17 -4.173 -3.585 6.844 1.00 0.00 C ATOM 0 H VAL A 17 -3.273 -5.409 5.265 1.00 0.00 H new ATOM 0 HA VAL A 17 -1.738 -4.598 7.402 1.00 0.00 H new ATOM 0 HB VAL A 17 -4.570 -5.621 7.343 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.887 -4.268 9.382 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -3.718 -5.586 9.632 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -3.143 -3.916 9.412 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -5.156 -3.230 7.155 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -3.426 -2.821 7.060 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -4.183 -3.789 5.773 1.00 0.00 H new ATOM 211 N SER A 18 -2.608 -7.755 7.651 1.00 0.00 N ATOM 212 CA SER A 18 -2.293 -9.001 8.329 1.00 0.00 C ATOM 213 C SER A 18 -0.776 -9.162 8.449 1.00 0.00 C ATOM 214 O SER A 18 -0.270 -9.545 9.503 1.00 0.00 O ATOM 215 CB SER A 18 -2.897 -10.198 7.592 1.00 0.00 C ATOM 216 OG SER A 18 -4.303 -10.057 7.408 1.00 0.00 O ATOM 0 H SER A 18 -3.304 -7.837 6.910 1.00 0.00 H new ATOM 0 HA SER A 18 -2.729 -8.966 9.327 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.413 -10.308 6.621 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.694 -11.110 8.154 1.00 0.00 H new ATOM 0 HG SER A 18 -4.508 -9.134 7.152 1.00 0.00 H new ATOM 222 N MET A 19 -0.093 -8.861 7.355 1.00 0.00 N ATOM 223 CA MET A 19 1.356 -8.967 7.324 1.00 0.00 C ATOM 224 C MET A 19 1.996 -8.038 8.358 1.00 0.00 C ATOM 225 O MET A 19 3.103 -8.296 8.828 1.00 0.00 O ATOM 226 CB MET A 19 1.865 -8.605 5.927 1.00 0.00 C ATOM 227 CG MET A 19 0.997 -9.247 4.844 1.00 0.00 C ATOM 228 SD MET A 19 2.022 -9.814 3.497 1.00 0.00 S ATOM 229 CE MET A 19 1.241 -8.964 2.134 1.00 0.00 C ATOM 0 H MET A 19 -0.516 -8.544 6.483 1.00 0.00 H new ATOM 0 HA MET A 19 1.632 -9.993 7.566 1.00 0.00 H new ATOM 0 HB2 MET A 19 1.863 -7.522 5.805 1.00 0.00 H new ATOM 0 HB3 MET A 19 2.897 -8.937 5.815 1.00 0.00 H new ATOM 0 HG2 MET A 19 0.437 -10.083 5.263 1.00 0.00 H new ATOM 0 HG3 MET A 19 0.266 -8.526 4.477 1.00 0.00 H new ATOM 0 HE1 MET A 19 1.476 -9.478 1.202 1.00 0.00 H new ATOM 0 HE2 MET A 19 0.161 -8.955 2.282 1.00 0.00 H new ATOM 0 HE3 MET A 19 1.609 -7.939 2.085 1.00 0.00 H new ATOM 239 N GLY A 20 1.272 -6.977 8.681 1.00 0.00 N ATOM 240 CA GLY A 20 1.755 -6.008 9.651 1.00 0.00 C ATOM 241 C GLY A 20 1.994 -4.647 8.994 1.00 0.00 C ATOM 242 O GLY A 20 2.698 -3.803 9.545 1.00 0.00 O ATOM 0 H GLY A 20 0.354 -6.767 8.288 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.030 -5.904 10.458 1.00 0.00 H new ATOM 0 HA3 GLY A 20 2.681 -6.367 10.099 1.00 0.00 H new ATOM 246 N PHE A 21 1.394 -4.477 7.825 1.00 0.00 N ATOM 247 CA PHE A 21 1.533 -3.233 7.087 1.00 0.00 C ATOM 248 C PHE A 21 0.495 -2.206 7.544 1.00 0.00 C ATOM 249 O PHE A 21 -0.485 -2.557 8.199 1.00 0.00 O ATOM 250 CB PHE A 21 1.294 -3.559 5.611 1.00 0.00 C ATOM 251 CG PHE A 21 2.434 -4.340 4.955 1.00 0.00 C ATOM 252 CD1 PHE A 21 3.664 -3.772 4.829 1.00 0.00 C ATOM 253 CD2 PHE A 21 2.219 -5.602 4.497 1.00 0.00 C ATOM 254 CE1 PHE A 21 4.722 -4.497 4.219 1.00 0.00 C ATOM 255 CE2 PHE A 21 3.277 -6.327 3.888 1.00 0.00 C ATOM 256 CZ PHE A 21 4.506 -5.759 3.762 1.00 0.00 C ATOM 0 H PHE A 21 0.811 -5.180 7.371 1.00 0.00 H new ATOM 0 HA PHE A 21 2.523 -2.809 7.255 1.00 0.00 H new ATOM 0 HB2 PHE A 21 0.373 -4.135 5.521 1.00 0.00 H new ATOM 0 HB3 PHE A 21 1.142 -2.629 5.064 1.00 0.00 H new ATOM 0 HD1 PHE A 21 3.836 -2.770 5.193 1.00 0.00 H new ATOM 0 HD2 PHE A 21 1.243 -6.053 4.597 1.00 0.00 H new ATOM 0 HE1 PHE A 21 5.698 -4.046 4.118 1.00 0.00 H new ATOM 0 HE2 PHE A 21 3.106 -7.330 3.525 1.00 0.00 H new ATOM 0 HZ PHE A 21 5.311 -6.311 3.299 1.00 0.00 H new ATOM 266 N SER A 22 0.746 -0.956 7.181 1.00 0.00 N ATOM 267 CA SER A 22 -0.154 0.124 7.545 1.00 0.00 C ATOM 268 C SER A 22 -1.399 0.091 6.656 1.00 0.00 C ATOM 269 O SER A 22 -1.304 -0.175 5.459 1.00 0.00 O ATOM 270 CB SER A 22 0.541 1.482 7.433 1.00 0.00 C ATOM 271 OG SER A 22 1.858 1.454 7.976 1.00 0.00 O ATOM 0 H SER A 22 1.560 -0.668 6.638 1.00 0.00 H new ATOM 0 HA SER A 22 -0.453 -0.017 8.584 1.00 0.00 H new ATOM 0 HB2 SER A 22 0.587 1.780 6.386 1.00 0.00 H new ATOM 0 HB3 SER A 22 -0.050 2.236 7.954 1.00 0.00 H new ATOM 0 HG SER A 22 2.269 2.339 7.884 1.00 0.00 H new ATOM 277 N ARG A 23 -2.538 0.363 7.276 1.00 0.00 N ATOM 278 CA ARG A 23 -3.800 0.368 6.556 1.00 0.00 C ATOM 279 C ARG A 23 -3.771 1.416 5.442 1.00 0.00 C ATOM 280 O ARG A 23 -4.385 1.228 4.393 1.00 0.00 O ATOM 281 CB ARG A 23 -4.970 0.665 7.497 1.00 0.00 C ATOM 282 CG ARG A 23 -4.657 1.859 8.401 1.00 0.00 C ATOM 283 CD ARG A 23 -5.939 2.584 8.815 1.00 0.00 C ATOM 284 NE ARG A 23 -5.682 3.428 10.003 1.00 0.00 N ATOM 285 CZ ARG A 23 -6.643 3.996 10.743 1.00 0.00 C ATOM 286 NH1 ARG A 23 -7.932 3.814 10.422 1.00 0.00 N ATOM 287 NH2 ARG A 23 -6.317 4.747 11.804 1.00 0.00 N ATOM 0 H ARG A 23 -2.613 0.582 8.269 1.00 0.00 H new ATOM 0 HA ARG A 23 -3.939 -0.623 6.124 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.867 0.871 6.914 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.182 -0.213 8.108 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -4.125 1.518 9.289 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.996 2.551 7.880 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -6.300 3.201 7.992 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -6.722 1.858 9.037 1.00 0.00 H new ATOM 0 HE ARG A 23 -4.712 3.587 10.275 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -8.181 3.243 9.614 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -8.664 4.247 10.986 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -5.337 4.886 12.048 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -7.049 5.179 12.367 1.00 0.00 H new ATOM 301 N ASP A 24 -3.053 2.497 5.708 1.00 0.00 N ATOM 302 CA ASP A 24 -2.937 3.575 4.741 1.00 0.00 C ATOM 303 C ASP A 24 -2.057 3.116 3.576 1.00 0.00 C ATOM 304 O ASP A 24 -2.369 3.383 2.416 1.00 0.00 O ATOM 305 CB ASP A 24 -2.285 4.809 5.368 1.00 0.00 C ATOM 306 CG ASP A 24 -2.938 6.142 4.999 1.00 0.00 C ATOM 307 OD1 ASP A 24 -4.154 6.118 4.710 1.00 0.00 O ATOM 308 OD2 ASP A 24 -2.207 7.156 5.015 1.00 0.00 O ATOM 0 H ASP A 24 -2.546 2.650 6.580 1.00 0.00 H new ATOM 0 HA ASP A 24 -3.940 3.831 4.399 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -2.304 4.700 6.452 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -1.237 4.840 5.069 1.00 0.00 H new ATOM 313 N GLN A 25 -0.976 2.434 3.925 1.00 0.00 N ATOM 314 CA GLN A 25 -0.050 1.936 2.922 1.00 0.00 C ATOM 315 C GLN A 25 -0.779 1.025 1.932 1.00 0.00 C ATOM 316 O GLN A 25 -0.790 1.290 0.731 1.00 0.00 O ATOM 317 CB GLN A 25 1.125 1.206 3.576 1.00 0.00 C ATOM 318 CG GLN A 25 2.139 2.201 4.146 1.00 0.00 C ATOM 319 CD GLN A 25 3.404 2.246 3.287 1.00 0.00 C ATOM 320 OE1 GLN A 25 4.197 1.319 3.253 1.00 0.00 O ATOM 321 NE2 GLN A 25 3.549 3.374 2.597 1.00 0.00 N ATOM 0 H GLN A 25 -0.721 2.215 4.888 1.00 0.00 H new ATOM 0 HA GLN A 25 0.353 2.787 2.373 1.00 0.00 H new ATOM 0 HB2 GLN A 25 0.758 0.559 4.372 1.00 0.00 H new ATOM 0 HB3 GLN A 25 1.613 0.564 2.843 1.00 0.00 H new ATOM 0 HG2 GLN A 25 1.692 3.194 4.194 1.00 0.00 H new ATOM 0 HG3 GLN A 25 2.398 1.918 5.166 1.00 0.00 H new ATOM 0 HE21 GLN A 25 2.848 4.111 2.671 1.00 0.00 H new ATOM 0 HE22 GLN A 25 4.362 3.502 1.994 1.00 0.00 H new ATOM 330 N ALA A 26 -1.369 -0.031 2.473 1.00 0.00 N ATOM 331 CA ALA A 26 -2.098 -0.983 1.652 1.00 0.00 C ATOM 332 C ALA A 26 -2.997 -0.223 0.675 1.00 0.00 C ATOM 333 O ALA A 26 -2.874 -0.381 -0.539 1.00 0.00 O ATOM 334 CB ALA A 26 -2.889 -1.934 2.553 1.00 0.00 C ATOM 0 H ALA A 26 -1.357 -0.248 3.470 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.409 -1.589 1.064 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.436 -2.648 1.937 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.202 -2.471 3.208 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.593 -1.362 3.157 1.00 0.00 H new ATOM 340 N LEU A 27 -3.882 0.585 1.240 1.00 0.00 N ATOM 341 CA LEU A 27 -4.802 1.369 0.434 1.00 0.00 C ATOM 342 C LEU A 27 -4.027 2.056 -0.693 1.00 0.00 C ATOM 343 O LEU A 27 -4.243 1.763 -1.868 1.00 0.00 O ATOM 344 CB LEU A 27 -5.594 2.338 1.314 1.00 0.00 C ATOM 345 CG LEU A 27 -6.911 1.803 1.882 1.00 0.00 C ATOM 346 CD1 LEU A 27 -7.364 2.630 3.087 1.00 0.00 C ATOM 347 CD2 LEU A 27 -7.988 1.734 0.797 1.00 0.00 C ATOM 0 H LEU A 27 -3.981 0.714 2.247 1.00 0.00 H new ATOM 0 HA LEU A 27 -5.543 0.722 -0.035 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -4.960 2.644 2.146 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -5.809 3.234 0.732 1.00 0.00 H new ATOM 0 HG LEU A 27 -6.743 0.785 2.234 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -8.302 2.229 3.472 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -6.603 2.584 3.866 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -7.510 3.666 2.783 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -8.913 1.351 1.227 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -8.161 2.731 0.393 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -7.657 1.071 -0.002 1.00 0.00 H new ATOM 359 N LYS A 28 -3.140 2.956 -0.295 1.00 0.00 N ATOM 360 CA LYS A 28 -2.332 3.687 -1.256 1.00 0.00 C ATOM 361 C LYS A 28 -1.746 2.706 -2.273 1.00 0.00 C ATOM 362 O LYS A 28 -1.979 2.838 -3.474 1.00 0.00 O ATOM 363 CB LYS A 28 -1.278 4.531 -0.538 1.00 0.00 C ATOM 364 CG LYS A 28 -1.504 6.023 -0.791 1.00 0.00 C ATOM 365 CD LYS A 28 -0.173 6.770 -0.894 1.00 0.00 C ATOM 366 CE LYS A 28 -0.149 7.682 -2.122 1.00 0.00 C ATOM 367 NZ LYS A 28 -0.804 8.974 -1.820 1.00 0.00 N ATOM 0 H LYS A 28 -2.963 3.196 0.681 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.948 4.394 -1.812 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -1.314 4.331 0.533 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.283 4.247 -0.882 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -2.072 6.157 -1.711 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -2.101 6.446 0.017 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -0.014 7.363 0.007 1.00 0.00 H new ATOM 0 HD3 LYS A 28 0.646 6.054 -0.953 1.00 0.00 H new ATOM 0 HE2 LYS A 28 0.881 7.854 -2.435 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -0.658 7.195 -2.954 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -0.779 9.581 -2.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -1.792 8.806 -1.543 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -0.301 9.444 -1.040 1.00 0.00 H new ATOM 381 N ALA A 29 -0.997 1.743 -1.756 1.00 0.00 N ATOM 382 CA ALA A 29 -0.376 0.740 -2.604 1.00 0.00 C ATOM 383 C ALA A 29 -1.363 0.318 -3.693 1.00 0.00 C ATOM 384 O ALA A 29 -1.080 0.460 -4.882 1.00 0.00 O ATOM 385 CB ALA A 29 0.086 -0.439 -1.746 1.00 0.00 C ATOM 0 H ALA A 29 -0.806 1.636 -0.760 1.00 0.00 H new ATOM 0 HA ALA A 29 0.506 1.148 -3.099 1.00 0.00 H new ATOM 0 HB1 ALA A 29 0.552 -1.191 -2.382 1.00 0.00 H new ATOM 0 HB2 ALA A 29 0.808 -0.091 -1.008 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.772 -0.876 -1.236 1.00 0.00 H new ATOM 391 N LEU A 30 -2.502 -0.194 -3.249 1.00 0.00 N ATOM 392 CA LEU A 30 -3.532 -0.639 -4.171 1.00 0.00 C ATOM 393 C LEU A 30 -3.798 0.461 -5.201 1.00 0.00 C ATOM 394 O LEU A 30 -3.497 0.295 -6.383 1.00 0.00 O ATOM 395 CB LEU A 30 -4.782 -1.079 -3.406 1.00 0.00 C ATOM 396 CG LEU A 30 -4.722 -2.467 -2.765 1.00 0.00 C ATOM 397 CD1 LEU A 30 -5.804 -2.624 -1.695 1.00 0.00 C ATOM 398 CD2 LEU A 30 -4.804 -3.565 -3.827 1.00 0.00 C ATOM 0 H LEU A 30 -2.734 -0.310 -2.262 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.197 -1.518 -4.721 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.981 -0.347 -2.623 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -5.630 -1.053 -4.090 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.758 -2.572 -2.267 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -5.739 -3.619 -1.255 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -5.659 -1.874 -0.918 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.786 -2.491 -2.149 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -4.759 -4.542 -3.345 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -5.742 -3.473 -4.374 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -3.969 -3.464 -4.520 1.00 0.00 H new ATOM 410 N ARG A 31 -4.358 1.559 -4.717 1.00 0.00 N ATOM 411 CA ARG A 31 -4.668 2.685 -5.581 1.00 0.00 C ATOM 412 C ARG A 31 -3.482 2.992 -6.498 1.00 0.00 C ATOM 413 O ARG A 31 -3.668 3.397 -7.645 1.00 0.00 O ATOM 414 CB ARG A 31 -5.004 3.932 -4.761 1.00 0.00 C ATOM 415 CG ARG A 31 -6.023 4.810 -5.491 1.00 0.00 C ATOM 416 CD ARG A 31 -5.962 6.254 -4.989 1.00 0.00 C ATOM 417 NE ARG A 31 -7.319 6.844 -4.980 1.00 0.00 N ATOM 418 CZ ARG A 31 -7.569 8.151 -4.817 1.00 0.00 C ATOM 419 NH1 ARG A 31 -6.556 9.011 -4.648 1.00 0.00 N ATOM 420 NH2 ARG A 31 -8.833 8.597 -4.822 1.00 0.00 N ATOM 0 H ARG A 31 -4.605 1.693 -3.737 1.00 0.00 H new ATOM 0 HA ARG A 31 -5.536 2.413 -6.181 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -5.402 3.637 -3.790 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -4.095 4.503 -4.572 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -5.828 4.785 -6.563 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -7.026 4.411 -5.341 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -5.538 6.281 -3.985 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -5.305 6.843 -5.629 1.00 0.00 H new ATOM 0 HE ARG A 31 -8.114 6.217 -5.106 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -5.594 8.671 -4.643 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -6.746 10.005 -4.524 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -9.604 7.942 -4.950 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -9.023 9.591 -4.698 1.00 0.00 H new ATOM 434 N ALA A 32 -2.289 2.786 -5.959 1.00 0.00 N ATOM 435 CA ALA A 32 -1.074 3.035 -6.715 1.00 0.00 C ATOM 436 C ALA A 32 -0.946 1.991 -7.826 1.00 0.00 C ATOM 437 O ALA A 32 -0.679 2.334 -8.977 1.00 0.00 O ATOM 438 CB ALA A 32 0.128 3.027 -5.768 1.00 0.00 C ATOM 0 H ALA A 32 -2.138 2.450 -5.008 1.00 0.00 H new ATOM 0 HA ALA A 32 -1.111 4.017 -7.187 1.00 0.00 H new ATOM 0 HB1 ALA A 32 1.040 3.214 -6.336 1.00 0.00 H new ATOM 0 HB2 ALA A 32 0.003 3.805 -5.015 1.00 0.00 H new ATOM 0 HB3 ALA A 32 0.198 2.056 -5.278 1.00 0.00 H new ATOM 444 N THR A 33 -1.144 0.738 -7.443 1.00 0.00 N ATOM 445 CA THR A 33 -1.054 -0.358 -8.393 1.00 0.00 C ATOM 446 C THR A 33 -2.419 -0.623 -9.031 1.00 0.00 C ATOM 447 O THR A 33 -2.795 -1.774 -9.246 1.00 0.00 O ATOM 448 CB THR A 33 -0.480 -1.572 -7.660 1.00 0.00 C ATOM 449 OG1 THR A 33 -1.570 -2.053 -6.878 1.00 0.00 O ATOM 450 CG2 THR A 33 0.579 -1.185 -6.626 1.00 0.00 C ATOM 0 H THR A 33 -1.366 0.457 -6.488 1.00 0.00 H new ATOM 0 HA THR A 33 -0.386 -0.113 -9.219 1.00 0.00 H new ATOM 0 HB THR A 33 -0.045 -2.261 -8.384 1.00 0.00 H new ATOM 0 HG1 THR A 33 -1.331 -2.915 -6.479 1.00 0.00 H new ATOM 0 HG21 THR A 33 0.953 -2.083 -6.135 1.00 0.00 H new ATOM 0 HG22 THR A 33 1.403 -0.673 -7.123 1.00 0.00 H new ATOM 0 HG23 THR A 33 0.136 -0.523 -5.882 1.00 0.00 H new ATOM 458 N ASN A 34 -3.124 0.462 -9.317 1.00 0.00 N ATOM 459 CA ASN A 34 -4.439 0.362 -9.926 1.00 0.00 C ATOM 460 C ASN A 34 -5.221 -0.771 -9.258 1.00 0.00 C ATOM 461 O ASN A 34 -5.911 -1.535 -9.930 1.00 0.00 O ATOM 462 CB ASN A 34 -4.331 0.044 -11.419 1.00 0.00 C ATOM 463 CG ASN A 34 -3.978 1.298 -12.222 1.00 0.00 C ATOM 464 OD1 ASN A 34 -2.909 1.871 -12.090 1.00 0.00 O ATOM 465 ND2 ASN A 34 -4.934 1.691 -13.059 1.00 0.00 N ATOM 0 H ASN A 34 -2.809 1.415 -9.138 1.00 0.00 H new ATOM 0 HA ASN A 34 -4.945 1.319 -9.796 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -3.570 -0.720 -11.578 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -5.275 -0.367 -11.776 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -4.795 2.518 -13.640 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -5.806 1.165 -13.120 1.00 0.00 H new ATOM 472 N ASN A 35 -5.087 -0.842 -7.941 1.00 0.00 N ATOM 473 CA ASN A 35 -5.773 -1.868 -7.174 1.00 0.00 C ATOM 474 C ASN A 35 -5.182 -3.237 -7.519 1.00 0.00 C ATOM 475 O ASN A 35 -5.834 -4.052 -8.170 1.00 0.00 O ATOM 476 CB ASN A 35 -7.266 -1.900 -7.507 1.00 0.00 C ATOM 477 CG ASN A 35 -7.874 -0.498 -7.432 1.00 0.00 C ATOM 478 OD1 ASN A 35 -7.905 0.139 -6.392 1.00 0.00 O ATOM 479 ND2 ASN A 35 -8.356 -0.055 -8.590 1.00 0.00 N ATOM 0 H ASN A 35 -4.514 -0.206 -7.386 1.00 0.00 H new ATOM 0 HA ASN A 35 -5.645 -1.640 -6.116 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -7.411 -2.310 -8.506 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -7.783 -2.562 -6.813 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -8.784 0.869 -8.644 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -8.298 -0.640 -9.424 1.00 0.00 H new ATOM 486 N SER A 36 -3.955 -3.447 -7.067 1.00 0.00 N ATOM 487 CA SER A 36 -3.269 -4.703 -7.319 1.00 0.00 C ATOM 488 C SER A 36 -2.529 -5.157 -6.060 1.00 0.00 C ATOM 489 O SER A 36 -1.583 -4.503 -5.622 1.00 0.00 O ATOM 490 CB SER A 36 -2.294 -4.572 -8.491 1.00 0.00 C ATOM 491 OG SER A 36 -1.423 -5.696 -8.589 1.00 0.00 O ATOM 0 H SER A 36 -3.418 -2.768 -6.527 1.00 0.00 H new ATOM 0 HA SER A 36 -4.014 -5.453 -7.584 1.00 0.00 H new ATOM 0 HB2 SER A 36 -2.855 -4.466 -9.419 1.00 0.00 H new ATOM 0 HB3 SER A 36 -1.703 -3.664 -8.371 1.00 0.00 H new ATOM 0 HG SER A 36 -1.428 -6.035 -9.509 1.00 0.00 H new ATOM 497 N LEU A 37 -2.986 -6.274 -5.514 1.00 0.00 N ATOM 498 CA LEU A 37 -2.379 -6.823 -4.313 1.00 0.00 C ATOM 499 C LEU A 37 -0.915 -7.167 -4.599 1.00 0.00 C ATOM 500 O LEU A 37 -0.009 -6.535 -4.058 1.00 0.00 O ATOM 501 CB LEU A 37 -3.197 -8.006 -3.792 1.00 0.00 C ATOM 502 CG LEU A 37 -2.453 -8.989 -2.886 1.00 0.00 C ATOM 503 CD1 LEU A 37 -2.273 -8.411 -1.481 1.00 0.00 C ATOM 504 CD2 LEU A 37 -3.154 -10.349 -2.861 1.00 0.00 C ATOM 0 H LEU A 37 -3.770 -6.814 -5.881 1.00 0.00 H new ATOM 0 HA LEU A 37 -2.384 -6.084 -3.512 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -4.055 -7.616 -3.244 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -3.589 -8.556 -4.648 1.00 0.00 H new ATOM 0 HG LEU A 37 -1.457 -9.148 -3.299 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -1.741 -9.130 -0.857 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -1.699 -7.486 -1.539 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -3.250 -8.205 -1.044 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -2.605 -11.029 -2.210 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -4.170 -10.228 -2.485 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -3.187 -10.760 -3.870 1.00 0.00 H new ATOM 516 N GLU A 38 -0.730 -8.167 -5.448 1.00 0.00 N ATOM 517 CA GLU A 38 0.607 -8.602 -5.812 1.00 0.00 C ATOM 518 C GLU A 38 1.535 -7.395 -5.965 1.00 0.00 C ATOM 519 O GLU A 38 2.618 -7.361 -5.383 1.00 0.00 O ATOM 520 CB GLU A 38 0.582 -9.441 -7.091 1.00 0.00 C ATOM 521 CG GLU A 38 0.737 -10.929 -6.774 1.00 0.00 C ATOM 522 CD GLU A 38 1.346 -11.682 -7.959 1.00 0.00 C ATOM 523 OE1 GLU A 38 1.012 -11.305 -9.103 1.00 0.00 O ATOM 524 OE2 GLU A 38 2.132 -12.617 -7.694 1.00 0.00 O ATOM 0 H GLU A 38 -1.484 -8.689 -5.894 1.00 0.00 H new ATOM 0 HA GLU A 38 0.993 -9.233 -5.011 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -0.356 -9.274 -7.621 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.385 -9.122 -7.755 1.00 0.00 H new ATOM 0 HG2 GLU A 38 1.370 -11.053 -5.896 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -0.236 -11.355 -6.529 1.00 0.00 H new ATOM 531 N ARG A 39 1.076 -6.433 -6.752 1.00 0.00 N ATOM 532 CA ARG A 39 1.851 -5.227 -6.990 1.00 0.00 C ATOM 533 C ARG A 39 1.973 -4.412 -5.701 1.00 0.00 C ATOM 534 O ARG A 39 3.068 -3.991 -5.330 1.00 0.00 O ATOM 535 CB ARG A 39 1.204 -4.361 -8.073 1.00 0.00 C ATOM 536 CG ARG A 39 1.356 -5.005 -9.453 1.00 0.00 C ATOM 537 CD ARG A 39 2.439 -4.300 -10.271 1.00 0.00 C ATOM 538 NE ARG A 39 3.611 -5.189 -10.434 1.00 0.00 N ATOM 539 CZ ARG A 39 4.531 -5.051 -11.398 1.00 0.00 C ATOM 540 NH1 ARG A 39 4.421 -4.058 -12.291 1.00 0.00 N ATOM 541 NH2 ARG A 39 5.560 -5.906 -11.469 1.00 0.00 N ATOM 0 H ARG A 39 0.177 -6.464 -7.233 1.00 0.00 H new ATOM 0 HA ARG A 39 2.842 -5.531 -7.328 1.00 0.00 H new ATOM 0 HB2 ARG A 39 0.147 -4.220 -7.848 1.00 0.00 H new ATOM 0 HB3 ARG A 39 1.664 -3.373 -8.076 1.00 0.00 H new ATOM 0 HG2 ARG A 39 1.609 -6.059 -9.340 1.00 0.00 H new ATOM 0 HG3 ARG A 39 0.406 -4.960 -9.986 1.00 0.00 H new ATOM 0 HD2 ARG A 39 2.045 -4.022 -11.248 1.00 0.00 H new ATOM 0 HD3 ARG A 39 2.739 -3.377 -9.774 1.00 0.00 H new ATOM 0 HE ARG A 39 3.725 -5.955 -9.770 1.00 0.00 H new ATOM 0 HH11 ARG A 39 3.637 -3.408 -12.237 1.00 0.00 H new ATOM 0 HH12 ARG A 39 5.121 -3.952 -13.025 1.00 0.00 H new ATOM 0 HH21 ARG A 39 5.643 -6.662 -10.789 1.00 0.00 H new ATOM 0 HH22 ARG A 39 6.261 -5.801 -12.203 1.00 0.00 H new ATOM 555 N ALA A 40 0.834 -4.214 -5.053 1.00 0.00 N ATOM 556 CA ALA A 40 0.800 -3.457 -3.813 1.00 0.00 C ATOM 557 C ALA A 40 1.948 -3.913 -2.911 1.00 0.00 C ATOM 558 O ALA A 40 2.763 -3.099 -2.479 1.00 0.00 O ATOM 559 CB ALA A 40 -0.567 -3.628 -3.148 1.00 0.00 C ATOM 0 H ALA A 40 -0.072 -4.565 -5.364 1.00 0.00 H new ATOM 0 HA ALA A 40 0.937 -2.393 -4.009 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -0.593 -3.060 -2.218 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -1.346 -3.263 -3.818 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -0.738 -4.683 -2.934 1.00 0.00 H new ATOM 565 N VAL A 41 1.976 -5.212 -2.653 1.00 0.00 N ATOM 566 CA VAL A 41 3.011 -5.786 -1.810 1.00 0.00 C ATOM 567 C VAL A 41 4.384 -5.359 -2.333 1.00 0.00 C ATOM 568 O VAL A 41 5.297 -5.099 -1.551 1.00 0.00 O ATOM 569 CB VAL A 41 2.844 -7.305 -1.737 1.00 0.00 C ATOM 570 CG1 VAL A 41 4.063 -7.960 -1.083 1.00 0.00 C ATOM 571 CG2 VAL A 41 1.558 -7.681 -1.000 1.00 0.00 C ATOM 0 H VAL A 41 1.298 -5.884 -3.013 1.00 0.00 H new ATOM 0 HA VAL A 41 2.922 -5.414 -0.789 1.00 0.00 H new ATOM 0 HB VAL A 41 2.768 -7.683 -2.757 1.00 0.00 H new ATOM 0 HG11 VAL A 41 3.919 -9.040 -1.044 1.00 0.00 H new ATOM 0 HG12 VAL A 41 4.955 -7.734 -1.668 1.00 0.00 H new ATOM 0 HG13 VAL A 41 4.185 -7.573 -0.071 1.00 0.00 H new ATOM 0 HG21 VAL A 41 1.464 -8.766 -0.963 1.00 0.00 H new ATOM 0 HG22 VAL A 41 1.591 -7.284 0.015 1.00 0.00 H new ATOM 0 HG23 VAL A 41 0.701 -7.261 -1.526 1.00 0.00 H new ATOM 581 N ASP A 42 4.487 -5.301 -3.653 1.00 0.00 N ATOM 582 CA ASP A 42 5.733 -4.910 -4.290 1.00 0.00 C ATOM 583 C ASP A 42 5.968 -3.415 -4.067 1.00 0.00 C ATOM 584 O ASP A 42 7.037 -3.012 -3.611 1.00 0.00 O ATOM 585 CB ASP A 42 5.683 -5.161 -5.798 1.00 0.00 C ATOM 586 CG ASP A 42 7.042 -5.153 -6.500 1.00 0.00 C ATOM 587 OD1 ASP A 42 7.766 -6.161 -6.347 1.00 0.00 O ATOM 588 OD2 ASP A 42 7.327 -4.140 -7.174 1.00 0.00 O ATOM 0 H ASP A 42 3.728 -5.518 -4.299 1.00 0.00 H new ATOM 0 HA ASP A 42 6.536 -5.503 -3.852 1.00 0.00 H new ATOM 0 HB2 ASP A 42 5.205 -6.125 -5.975 1.00 0.00 H new ATOM 0 HB3 ASP A 42 5.049 -4.402 -6.257 1.00 0.00 H new ATOM 593 N TRP A 43 4.951 -2.633 -4.398 1.00 0.00 N ATOM 594 CA TRP A 43 5.033 -1.191 -4.240 1.00 0.00 C ATOM 595 C TRP A 43 5.312 -0.892 -2.766 1.00 0.00 C ATOM 596 O TRP A 43 5.927 0.123 -2.440 1.00 0.00 O ATOM 597 CB TRP A 43 3.765 -0.509 -4.759 1.00 0.00 C ATOM 598 CG TRP A 43 3.873 1.014 -4.855 1.00 0.00 C ATOM 599 CD1 TRP A 43 4.214 1.752 -5.920 1.00 0.00 C ATOM 600 CD2 TRP A 43 3.621 1.962 -3.796 1.00 0.00 C ATOM 601 NE1 TRP A 43 4.202 3.100 -5.627 1.00 0.00 N ATOM 602 CE2 TRP A 43 3.829 3.232 -4.294 1.00 0.00 C ATOM 603 CE3 TRP A 43 3.230 1.754 -2.462 1.00 0.00 C ATOM 604 CZ2 TRP A 43 3.672 4.393 -3.527 1.00 0.00 C ATOM 605 CZ3 TRP A 43 3.077 2.923 -1.708 1.00 0.00 C ATOM 606 CH2 TRP A 43 3.283 4.209 -2.194 1.00 0.00 C ATOM 0 H TRP A 43 4.066 -2.971 -4.775 1.00 0.00 H new ATOM 0 HA TRP A 43 5.848 -0.783 -4.838 1.00 0.00 H new ATOM 0 HB2 TRP A 43 3.527 -0.909 -5.745 1.00 0.00 H new ATOM 0 HB3 TRP A 43 2.933 -0.763 -4.102 1.00 0.00 H new ATOM 0 HD1 TRP A 43 4.467 1.343 -6.887 1.00 0.00 H new ATOM 0 HE1 TRP A 43 4.426 3.860 -6.270 1.00 0.00 H new ATOM 0 HE3 TRP A 43 3.061 0.770 -2.051 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 3.842 5.376 -3.940 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 2.778 2.819 -0.676 1.00 0.00 H new ATOM 0 HH2 TRP A 43 3.144 5.062 -1.547 1.00 0.00 H new ATOM 617 N ILE A 44 4.847 -1.794 -1.914 1.00 0.00 N ATOM 618 CA ILE A 44 5.039 -1.640 -0.482 1.00 0.00 C ATOM 619 C ILE A 44 6.515 -1.861 -0.143 1.00 0.00 C ATOM 620 O ILE A 44 7.197 -0.940 0.305 1.00 0.00 O ATOM 621 CB ILE A 44 4.087 -2.557 0.288 1.00 0.00 C ATOM 622 CG1 ILE A 44 2.679 -1.961 0.347 1.00 0.00 C ATOM 623 CG2 ILE A 44 4.635 -2.871 1.682 1.00 0.00 C ATOM 624 CD1 ILE A 44 1.679 -2.971 0.913 1.00 0.00 C ATOM 0 H ILE A 44 4.338 -2.634 -2.188 1.00 0.00 H new ATOM 0 HA ILE A 44 4.788 -0.626 -0.171 1.00 0.00 H new ATOM 0 HB ILE A 44 4.014 -3.502 -0.250 1.00 0.00 H new ATOM 0 HG12 ILE A 44 2.686 -1.064 0.967 1.00 0.00 H new ATOM 0 HG13 ILE A 44 2.367 -1.656 -0.652 1.00 0.00 H new ATOM 0 HG21 ILE A 44 3.939 -3.524 2.208 1.00 0.00 H new ATOM 0 HG22 ILE A 44 5.601 -3.368 1.590 1.00 0.00 H new ATOM 0 HG23 ILE A 44 4.756 -1.944 2.243 1.00 0.00 H new ATOM 0 HD11 ILE A 44 0.686 -2.522 0.944 1.00 0.00 H new ATOM 0 HD12 ILE A 44 1.657 -3.856 0.278 1.00 0.00 H new ATOM 0 HD13 ILE A 44 1.980 -3.255 1.921 1.00 0.00 H new ATOM 636 N PHE A 45 6.964 -3.086 -0.369 1.00 0.00 N ATOM 637 CA PHE A 45 8.346 -3.440 -0.093 1.00 0.00 C ATOM 638 C PHE A 45 9.302 -2.367 -0.619 1.00 0.00 C ATOM 639 O PHE A 45 10.392 -2.184 -0.080 1.00 0.00 O ATOM 640 CB PHE A 45 8.625 -4.756 -0.822 1.00 0.00 C ATOM 641 CG PHE A 45 8.397 -6.003 0.035 1.00 0.00 C ATOM 642 CD1 PHE A 45 7.184 -6.220 0.610 1.00 0.00 C ATOM 643 CD2 PHE A 45 9.408 -6.893 0.223 1.00 0.00 C ATOM 644 CE1 PHE A 45 6.973 -7.377 1.406 1.00 0.00 C ATOM 645 CE2 PHE A 45 9.197 -8.050 1.019 1.00 0.00 C ATOM 646 CZ PHE A 45 7.984 -8.267 1.593 1.00 0.00 C ATOM 0 H PHE A 45 6.395 -3.847 -0.740 1.00 0.00 H new ATOM 0 HA PHE A 45 8.499 -3.530 0.982 1.00 0.00 H new ATOM 0 HB2 PHE A 45 7.988 -4.813 -1.704 1.00 0.00 H new ATOM 0 HB3 PHE A 45 9.657 -4.753 -1.174 1.00 0.00 H new ATOM 0 HD1 PHE A 45 6.381 -5.513 0.461 1.00 0.00 H new ATOM 0 HD2 PHE A 45 10.372 -6.720 -0.233 1.00 0.00 H new ATOM 0 HE1 PHE A 45 6.010 -7.550 1.863 1.00 0.00 H new ATOM 0 HE2 PHE A 45 10.000 -8.757 1.168 1.00 0.00 H new ATOM 0 HZ PHE A 45 7.823 -9.147 2.198 1.00 0.00 H new ATOM 656 N SER A 46 8.858 -1.686 -1.665 1.00 0.00 N ATOM 657 CA SER A 46 9.660 -0.636 -2.269 1.00 0.00 C ATOM 658 C SER A 46 9.497 0.666 -1.483 1.00 0.00 C ATOM 659 O SER A 46 10.484 1.307 -1.124 1.00 0.00 O ATOM 660 CB SER A 46 9.275 -0.422 -3.735 1.00 0.00 C ATOM 661 OG SER A 46 9.949 0.696 -4.306 1.00 0.00 O ATOM 0 H SER A 46 7.953 -1.841 -2.110 1.00 0.00 H new ATOM 0 HA SER A 46 10.705 -0.944 -2.237 1.00 0.00 H new ATOM 0 HB2 SER A 46 9.512 -1.319 -4.307 1.00 0.00 H new ATOM 0 HB3 SER A 46 8.198 -0.272 -3.809 1.00 0.00 H new ATOM 0 HG SER A 46 9.678 0.798 -5.242 1.00 0.00 H new