USER MOD reduce.3.24.130724 H: found=0, std=0, add=381, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 382 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 1 MET N :NH3+ 171:sc= -1.21! (180deg=-1.56!) USER MOD Set 1.2: A 22 THR OG1 : rot -20:sc= 1.53 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= 0.292 K(o=0.29,f=-6.1!) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 23:sc= 0.198 USER MOD Single : A 35 HIS : no HD1:sc= -0.0456 X(o=-0.046,f=-0.24) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 2.101 6.009 -4.072 1.00 0.00 N ATOM 2 CA MET A 1 3.515 5.672 -4.397 1.00 0.00 C ATOM 3 C MET A 1 3.861 4.251 -3.948 1.00 0.00 C ATOM 4 O MET A 1 3.000 3.519 -3.456 1.00 0.00 O ATOM 5 CB MET A 1 4.430 6.692 -3.706 1.00 0.00 C ATOM 6 CG MET A 1 5.606 7.139 -4.561 1.00 0.00 C ATOM 7 SD MET A 1 6.199 8.786 -4.125 1.00 0.00 S ATOM 8 CE MET A 1 7.892 8.696 -4.703 1.00 0.00 C ATOM 0 H1 MET A 1 1.936 7.021 -4.246 1.00 0.00 H new ATOM 0 H2 MET A 1 1.464 5.447 -4.671 1.00 0.00 H new ATOM 0 H3 MET A 1 1.914 5.795 -3.072 1.00 0.00 H new ATOM 0 HA MET A 1 3.657 5.715 -5.477 1.00 0.00 H new ATOM 0 HB2 MET A 1 3.841 7.566 -3.430 1.00 0.00 H new ATOM 0 HB3 MET A 1 4.809 6.258 -2.781 1.00 0.00 H new ATOM 0 HG2 MET A 1 6.421 6.424 -4.453 1.00 0.00 H new ATOM 0 HG3 MET A 1 5.311 7.130 -5.610 1.00 0.00 H new ATOM 0 HE1 MET A 1 8.395 9.642 -4.505 1.00 0.00 H new ATOM 0 HE2 MET A 1 8.412 7.892 -4.182 1.00 0.00 H new ATOM 0 HE3 MET A 1 7.900 8.498 -5.775 1.00 0.00 H new ATOM 20 N ASN A 2 5.125 3.867 -4.119 1.00 0.00 N ATOM 21 CA ASN A 2 5.582 2.535 -3.728 1.00 0.00 C ATOM 22 C ASN A 2 5.968 2.510 -2.251 1.00 0.00 C ATOM 23 O ASN A 2 6.770 3.327 -1.794 1.00 0.00 O ATOM 24 CB ASN A 2 6.763 2.091 -4.599 1.00 0.00 C ATOM 25 CG ASN A 2 7.961 3.024 -4.506 1.00 0.00 C ATOM 26 OD1 ASN A 2 7.810 4.236 -4.345 1.00 0.00 O ATOM 27 ND2 ASN A 2 9.160 2.463 -4.615 1.00 0.00 N ATOM 0 H ASN A 2 5.850 4.459 -4.525 1.00 0.00 H new ATOM 0 HA ASN A 2 4.761 1.835 -3.880 1.00 0.00 H new ATOM 0 HB2 ASN A 2 7.068 1.088 -4.302 1.00 0.00 H new ATOM 0 HB3 ASN A 2 6.438 2.031 -5.638 1.00 0.00 H new ATOM 0 HD21 ASN A 2 10.000 3.040 -4.566 1.00 0.00 H new ATOM 0 HD22 ASN A 2 9.241 1.455 -4.748 1.00 0.00 H new ATOM 34 N VAL A 3 5.378 1.576 -1.508 1.00 0.00 N ATOM 35 CA VAL A 3 5.639 1.446 -0.077 1.00 0.00 C ATOM 36 C VAL A 3 5.733 -0.020 0.342 1.00 0.00 C ATOM 37 O VAL A 3 4.964 -0.861 -0.129 1.00 0.00 O ATOM 38 CB VAL A 3 4.543 2.136 0.762 1.00 0.00 C ATOM 39 CG1 VAL A 3 4.595 3.647 0.579 1.00 0.00 C ATOM 40 CG2 VAL A 3 3.167 1.596 0.400 1.00 0.00 C ATOM 0 H VAL A 3 4.713 0.895 -1.876 1.00 0.00 H new ATOM 0 HA VAL A 3 6.595 1.935 0.110 1.00 0.00 H new ATOM 0 HB VAL A 3 4.729 1.914 1.813 1.00 0.00 H new ATOM 0 HG11 VAL A 3 3.814 4.113 1.179 1.00 0.00 H new ATOM 0 HG12 VAL A 3 5.569 4.019 0.898 1.00 0.00 H new ATOM 0 HG13 VAL A 3 4.440 3.892 -0.472 1.00 0.00 H new ATOM 0 HG21 VAL A 3 2.410 2.096 1.003 1.00 0.00 H new ATOM 0 HG22 VAL A 3 2.970 1.781 -0.656 1.00 0.00 H new ATOM 0 HG23 VAL A 3 3.135 0.524 0.593 1.00 0.00 H new ATOM 50 N THR A 4 6.675 -0.318 1.236 1.00 0.00 N ATOM 51 CA THR A 4 6.856 -1.682 1.721 1.00 0.00 C ATOM 52 C THR A 4 5.753 -2.036 2.713 1.00 0.00 C ATOM 53 O THR A 4 5.499 -1.292 3.663 1.00 0.00 O ATOM 54 CB THR A 4 8.235 -1.851 2.371 1.00 0.00 C ATOM 55 OG1 THR A 4 8.446 -3.197 2.767 1.00 0.00 O ATOM 56 CG2 THR A 4 8.439 -0.978 3.592 1.00 0.00 C ATOM 0 H THR A 4 7.320 0.363 1.636 1.00 0.00 H new ATOM 0 HA THR A 4 6.797 -2.361 0.871 1.00 0.00 H new ATOM 0 HB THR A 4 8.948 -1.547 1.605 1.00 0.00 H new ATOM 0 HG1 THR A 4 9.332 -3.282 3.177 1.00 0.00 H new ATOM 0 HG21 THR A 4 9.435 -1.150 4.000 1.00 0.00 H new ATOM 0 HG22 THR A 4 8.338 0.070 3.311 1.00 0.00 H new ATOM 0 HG23 THR A 4 7.691 -1.226 4.345 1.00 0.00 H new ATOM 64 N VAL A 5 5.093 -3.165 2.479 1.00 0.00 N ATOM 65 CA VAL A 5 4.010 -3.606 3.346 1.00 0.00 C ATOM 66 C VAL A 5 4.326 -4.952 3.989 1.00 0.00 C ATOM 67 O VAL A 5 4.830 -5.864 3.329 1.00 0.00 O ATOM 68 CB VAL A 5 2.677 -3.703 2.574 1.00 0.00 C ATOM 69 CG1 VAL A 5 2.255 -2.335 2.057 1.00 0.00 C ATOM 70 CG2 VAL A 5 2.786 -4.698 1.428 1.00 0.00 C ATOM 0 H VAL A 5 5.290 -3.790 1.697 1.00 0.00 H new ATOM 0 HA VAL A 5 3.908 -2.857 4.131 1.00 0.00 H new ATOM 0 HB VAL A 5 1.912 -4.061 3.263 1.00 0.00 H new ATOM 0 HG11 VAL A 5 1.313 -2.425 1.516 1.00 0.00 H new ATOM 0 HG12 VAL A 5 2.127 -1.652 2.897 1.00 0.00 H new ATOM 0 HG13 VAL A 5 3.022 -1.946 1.387 1.00 0.00 H new ATOM 0 HG21 VAL A 5 1.834 -4.749 0.899 1.00 0.00 H new ATOM 0 HG22 VAL A 5 3.567 -4.376 0.740 1.00 0.00 H new ATOM 0 HG23 VAL A 5 3.034 -5.683 1.824 1.00 0.00 H new ATOM 80 N GLU A 6 4.019 -5.079 5.276 1.00 0.00 N ATOM 81 CA GLU A 6 4.267 -6.323 5.991 1.00 0.00 C ATOM 82 C GLU A 6 3.147 -7.316 5.714 1.00 0.00 C ATOM 83 O GLU A 6 1.997 -7.096 6.102 1.00 0.00 O ATOM 84 CB GLU A 6 4.384 -6.070 7.495 1.00 0.00 C ATOM 85 CG GLU A 6 4.772 -7.308 8.296 1.00 0.00 C ATOM 86 CD GLU A 6 5.335 -6.978 9.668 1.00 0.00 C ATOM 87 OE1 GLU A 6 5.925 -5.888 9.829 1.00 0.00 O ATOM 88 OE2 GLU A 6 5.186 -7.814 10.583 1.00 0.00 O ATOM 0 H GLU A 6 3.601 -4.340 5.841 1.00 0.00 H new ATOM 0 HA GLU A 6 5.210 -6.741 5.638 1.00 0.00 H new ATOM 0 HB2 GLU A 6 5.126 -5.290 7.667 1.00 0.00 H new ATOM 0 HB3 GLU A 6 3.432 -5.692 7.866 1.00 0.00 H new ATOM 0 HG2 GLU A 6 3.897 -7.947 8.413 1.00 0.00 H new ATOM 0 HG3 GLU A 6 5.511 -7.880 7.735 1.00 0.00 H new ATOM 95 N VAL A 7 3.493 -8.408 5.040 1.00 0.00 N ATOM 96 CA VAL A 7 2.524 -9.439 4.707 1.00 0.00 C ATOM 97 C VAL A 7 2.375 -10.425 5.855 1.00 0.00 C ATOM 98 O VAL A 7 3.367 -10.872 6.435 1.00 0.00 O ATOM 99 CB VAL A 7 2.905 -10.202 3.419 1.00 0.00 C ATOM 100 CG1 VAL A 7 2.873 -9.266 2.220 1.00 0.00 C ATOM 101 CG2 VAL A 7 4.273 -10.860 3.552 1.00 0.00 C ATOM 0 H VAL A 7 4.440 -8.600 4.714 1.00 0.00 H new ATOM 0 HA VAL A 7 1.574 -8.934 4.532 1.00 0.00 H new ATOM 0 HB VAL A 7 2.170 -10.992 3.264 1.00 0.00 H new ATOM 0 HG11 VAL A 7 3.144 -9.818 1.320 1.00 0.00 H new ATOM 0 HG12 VAL A 7 1.870 -8.855 2.106 1.00 0.00 H new ATOM 0 HG13 VAL A 7 3.583 -8.453 2.374 1.00 0.00 H new ATOM 0 HG21 VAL A 7 4.513 -11.389 2.630 1.00 0.00 H new ATOM 0 HG22 VAL A 7 5.028 -10.096 3.739 1.00 0.00 H new ATOM 0 HG23 VAL A 7 4.258 -11.566 4.382 1.00 0.00 H new ATOM 111 N VAL A 8 1.132 -10.751 6.186 1.00 0.00 N ATOM 112 CA VAL A 8 0.855 -11.680 7.276 1.00 0.00 C ATOM 113 C VAL A 8 1.565 -13.012 7.033 1.00 0.00 C ATOM 114 O VAL A 8 1.339 -13.674 6.018 1.00 0.00 O ATOM 115 CB VAL A 8 -0.663 -11.928 7.435 1.00 0.00 C ATOM 116 CG1 VAL A 8 -0.947 -12.805 8.648 1.00 0.00 C ATOM 117 CG2 VAL A 8 -1.413 -10.606 7.543 1.00 0.00 C ATOM 0 H VAL A 8 0.302 -10.388 5.718 1.00 0.00 H new ATOM 0 HA VAL A 8 1.229 -11.229 8.195 1.00 0.00 H new ATOM 0 HB VAL A 8 -1.015 -12.453 6.547 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -2.021 -12.965 8.738 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -0.446 -13.766 8.528 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -0.577 -12.313 9.547 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -2.480 -10.801 7.654 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -1.053 -10.053 8.410 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -1.244 -10.017 6.642 1.00 0.00 H new ATOM 127 N GLY A 9 2.440 -13.383 7.968 1.00 0.00 N ATOM 128 CA GLY A 9 3.194 -14.617 7.844 1.00 0.00 C ATOM 129 C GLY A 9 4.692 -14.371 7.859 1.00 0.00 C ATOM 130 O GLY A 9 5.237 -13.905 8.862 1.00 0.00 O ATOM 0 H GLY A 9 2.639 -12.846 8.812 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.928 -15.288 8.661 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.918 -15.119 6.917 1.00 0.00 H new ATOM 134 N GLU A 10 5.360 -14.684 6.748 1.00 0.00 N ATOM 135 CA GLU A 10 6.805 -14.491 6.642 1.00 0.00 C ATOM 136 C GLU A 10 7.166 -13.549 5.490 1.00 0.00 C ATOM 137 O GLU A 10 6.400 -13.396 4.537 1.00 0.00 O ATOM 138 CB GLU A 10 7.505 -15.839 6.449 1.00 0.00 C ATOM 139 CG GLU A 10 7.691 -16.623 7.741 1.00 0.00 C ATOM 140 CD GLU A 10 6.416 -17.300 8.208 1.00 0.00 C ATOM 141 OE1 GLU A 10 5.818 -18.057 7.414 1.00 0.00 O ATOM 142 OE2 GLU A 10 6.015 -17.073 9.369 1.00 0.00 O ATOM 0 H GLU A 10 4.924 -15.071 5.911 1.00 0.00 H new ATOM 0 HA GLU A 10 7.146 -14.033 7.571 1.00 0.00 H new ATOM 0 HB2 GLU A 10 6.927 -16.442 5.749 1.00 0.00 H new ATOM 0 HB3 GLU A 10 8.481 -15.670 5.993 1.00 0.00 H new ATOM 0 HG2 GLU A 10 8.464 -17.377 7.595 1.00 0.00 H new ATOM 0 HG3 GLU A 10 8.046 -15.950 8.521 1.00 0.00 H new ATOM 149 N GLU A 11 8.351 -12.936 5.589 1.00 0.00 N ATOM 150 CA GLU A 11 8.855 -12.016 4.564 1.00 0.00 C ATOM 151 C GLU A 11 8.002 -10.750 4.447 1.00 0.00 C ATOM 152 O GLU A 11 6.909 -10.664 5.009 1.00 0.00 O ATOM 153 CB GLU A 11 8.932 -12.714 3.202 1.00 0.00 C ATOM 154 CG GLU A 11 10.075 -13.710 3.087 1.00 0.00 C ATOM 155 CD GLU A 11 10.028 -14.504 1.794 1.00 0.00 C ATOM 156 OE1 GLU A 11 9.068 -15.281 1.608 1.00 0.00 O ATOM 157 OE2 GLU A 11 10.953 -14.348 0.969 1.00 0.00 O ATOM 0 H GLU A 11 8.985 -13.063 6.378 1.00 0.00 H new ATOM 0 HA GLU A 11 9.855 -11.715 4.877 1.00 0.00 H new ATOM 0 HB2 GLU A 11 7.991 -13.232 3.016 1.00 0.00 H new ATOM 0 HB3 GLU A 11 9.040 -11.959 2.423 1.00 0.00 H new ATOM 0 HG2 GLU A 11 11.024 -13.177 3.148 1.00 0.00 H new ATOM 0 HG3 GLU A 11 10.040 -14.397 3.933 1.00 0.00 H new ATOM 164 N THR A 12 8.522 -9.773 3.701 1.00 0.00 N ATOM 165 CA THR A 12 7.834 -8.502 3.481 1.00 0.00 C ATOM 166 C THR A 12 7.590 -8.288 1.987 1.00 0.00 C ATOM 167 O THR A 12 8.480 -8.523 1.168 1.00 0.00 O ATOM 168 CB THR A 12 8.651 -7.340 4.056 1.00 0.00 C ATOM 169 OG1 THR A 12 9.267 -7.710 5.278 1.00 0.00 O ATOM 170 CG2 THR A 12 7.824 -6.100 4.321 1.00 0.00 C ATOM 0 H THR A 12 9.427 -9.841 3.235 1.00 0.00 H new ATOM 0 HA THR A 12 6.873 -8.535 3.995 1.00 0.00 H new ATOM 0 HB THR A 12 9.394 -7.109 3.293 1.00 0.00 H new ATOM 0 HG1 THR A 12 9.784 -6.954 5.626 1.00 0.00 H new ATOM 0 HG21 THR A 12 8.463 -5.316 4.727 1.00 0.00 H new ATOM 0 HG22 THR A 12 7.375 -5.756 3.389 1.00 0.00 H new ATOM 0 HG23 THR A 12 7.037 -6.334 5.038 1.00 0.00 H new ATOM 178 N SER A 13 6.380 -7.853 1.637 1.00 0.00 N ATOM 179 CA SER A 13 6.023 -7.626 0.237 1.00 0.00 C ATOM 180 C SER A 13 5.807 -6.145 -0.053 1.00 0.00 C ATOM 181 O SER A 13 5.614 -5.341 0.859 1.00 0.00 O ATOM 182 CB SER A 13 4.760 -8.412 -0.121 1.00 0.00 C ATOM 183 OG SER A 13 4.632 -8.565 -1.525 1.00 0.00 O ATOM 0 H SER A 13 5.633 -7.651 2.301 1.00 0.00 H new ATOM 0 HA SER A 13 6.854 -7.974 -0.376 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.792 -9.393 0.353 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.884 -7.897 0.273 1.00 0.00 H new ATOM 0 HG SER A 13 3.818 -9.072 -1.726 1.00 0.00 H new ATOM 189 N GLU A 14 5.831 -5.794 -1.335 1.00 0.00 N ATOM 190 CA GLU A 14 5.624 -4.416 -1.755 1.00 0.00 C ATOM 191 C GLU A 14 4.266 -4.279 -2.432 1.00 0.00 C ATOM 192 O GLU A 14 3.986 -4.957 -3.423 1.00 0.00 O ATOM 193 CB GLU A 14 6.738 -3.969 -2.706 1.00 0.00 C ATOM 194 CG GLU A 14 8.138 -4.271 -2.193 1.00 0.00 C ATOM 195 CD GLU A 14 9.092 -4.666 -3.302 1.00 0.00 C ATOM 196 OE1 GLU A 14 9.021 -5.826 -3.762 1.00 0.00 O ATOM 197 OE2 GLU A 14 9.911 -3.817 -3.712 1.00 0.00 O ATOM 0 H GLU A 14 5.992 -6.448 -2.101 1.00 0.00 H new ATOM 0 HA GLU A 14 5.649 -3.775 -0.874 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.600 -4.460 -3.669 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.647 -2.897 -2.879 1.00 0.00 H new ATOM 0 HG2 GLU A 14 8.529 -3.394 -1.677 1.00 0.00 H new ATOM 0 HG3 GLU A 14 8.087 -5.075 -1.459 1.00 0.00 H new ATOM 204 N VAL A 15 3.423 -3.408 -1.887 1.00 0.00 N ATOM 205 CA VAL A 15 2.088 -3.189 -2.433 1.00 0.00 C ATOM 206 C VAL A 15 1.830 -1.702 -2.660 1.00 0.00 C ATOM 207 O VAL A 15 2.381 -0.851 -1.958 1.00 0.00 O ATOM 208 CB VAL A 15 0.999 -3.770 -1.500 1.00 0.00 C ATOM 209 CG1 VAL A 15 -0.397 -3.460 -2.023 1.00 0.00 C ATOM 210 CG2 VAL A 15 1.185 -5.272 -1.334 1.00 0.00 C ATOM 0 H VAL A 15 3.641 -2.842 -1.067 1.00 0.00 H new ATOM 0 HA VAL A 15 2.039 -3.708 -3.391 1.00 0.00 H new ATOM 0 HB VAL A 15 1.105 -3.295 -0.524 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -1.141 -3.881 -1.346 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -0.531 -2.380 -2.083 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -0.520 -3.897 -3.014 1.00 0.00 H new ATOM 0 HG21 VAL A 15 0.410 -5.664 -0.675 1.00 0.00 H new ATOM 0 HG22 VAL A 15 1.113 -5.757 -2.307 1.00 0.00 H new ATOM 0 HG23 VAL A 15 2.165 -5.472 -0.901 1.00 0.00 H new ATOM 220 N ALA A 16 0.989 -1.395 -3.646 1.00 0.00 N ATOM 221 CA ALA A 16 0.658 -0.015 -3.969 1.00 0.00 C ATOM 222 C ALA A 16 -0.476 0.493 -3.087 1.00 0.00 C ATOM 223 O ALA A 16 -1.408 -0.245 -2.770 1.00 0.00 O ATOM 224 CB ALA A 16 0.294 0.108 -5.439 1.00 0.00 C ATOM 0 H ALA A 16 0.525 -2.087 -4.234 1.00 0.00 H new ATOM 0 HA ALA A 16 1.534 0.604 -3.776 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.049 1.145 -5.668 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.139 -0.208 -6.051 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.567 -0.525 -5.655 1.00 0.00 H new ATOM 230 N VAL A 17 -0.379 1.756 -2.683 1.00 0.00 N ATOM 231 CA VAL A 17 -1.387 2.368 -1.816 1.00 0.00 C ATOM 232 C VAL A 17 -2.109 3.526 -2.511 1.00 0.00 C ATOM 233 O VAL A 17 -1.618 4.075 -3.499 1.00 0.00 O ATOM 234 CB VAL A 17 -0.746 2.880 -0.506 1.00 0.00 C ATOM 235 CG1 VAL A 17 -1.808 3.308 0.498 1.00 0.00 C ATOM 236 CG2 VAL A 17 0.156 1.815 0.098 1.00 0.00 C ATOM 0 H VAL A 17 0.387 2.378 -2.941 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.118 1.593 -1.586 1.00 0.00 H new ATOM 0 HB VAL A 17 -0.142 3.754 -0.749 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -1.326 3.663 1.409 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -2.411 4.109 0.071 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -2.449 2.458 0.734 1.00 0.00 H new ATOM 0 HG21 VAL A 17 0.599 2.193 1.020 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -0.431 0.923 0.317 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.947 1.565 -0.609 1.00 0.00 H new ATOM 246 N ASP A 18 -3.285 3.884 -1.982 1.00 0.00 N ATOM 247 CA ASP A 18 -4.090 4.974 -2.533 1.00 0.00 C ATOM 248 C ASP A 18 -4.153 6.169 -1.572 1.00 0.00 C ATOM 249 O ASP A 18 -4.292 7.315 -2.006 1.00 0.00 O ATOM 250 CB ASP A 18 -5.503 4.483 -2.842 1.00 0.00 C ATOM 251 CG ASP A 18 -6.136 5.241 -3.992 1.00 0.00 C ATOM 252 OD1 ASP A 18 -6.438 6.439 -3.819 1.00 0.00 O ATOM 253 OD2 ASP A 18 -6.329 4.635 -5.064 1.00 0.00 O ATOM 0 H ASP A 18 -3.700 3.430 -1.168 1.00 0.00 H new ATOM 0 HA ASP A 18 -3.611 5.305 -3.454 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -5.472 3.421 -3.083 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -6.125 4.590 -1.953 1.00 0.00 H new ATOM 258 N ASP A 19 -4.051 5.899 -0.269 1.00 0.00 N ATOM 259 CA ASP A 19 -4.094 6.955 0.746 1.00 0.00 C ATOM 260 C ASP A 19 -2.870 7.880 0.668 1.00 0.00 C ATOM 261 O ASP A 19 -2.914 9.005 1.166 1.00 0.00 O ATOM 262 CB ASP A 19 -4.182 6.340 2.149 1.00 0.00 C ATOM 263 CG ASP A 19 -4.805 7.282 3.164 1.00 0.00 C ATOM 264 OD1 ASP A 19 -5.976 7.672 2.976 1.00 0.00 O ATOM 265 OD2 ASP A 19 -4.121 7.625 4.152 1.00 0.00 O ATOM 0 H ASP A 19 -3.938 4.958 0.109 1.00 0.00 H new ATOM 0 HA ASP A 19 -4.982 7.555 0.549 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -4.769 5.423 2.103 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -3.182 6.062 2.483 1.00 0.00 H new ATOM 270 N ASP A 20 -1.777 7.396 0.061 1.00 0.00 N ATOM 271 CA ASP A 20 -0.538 8.180 -0.060 1.00 0.00 C ATOM 272 C ASP A 20 -0.814 9.618 -0.519 1.00 0.00 C ATOM 273 O ASP A 20 -0.199 10.559 -0.016 1.00 0.00 O ATOM 274 CB ASP A 20 0.451 7.494 -1.020 1.00 0.00 C ATOM 275 CG ASP A 20 1.740 7.041 -0.348 1.00 0.00 C ATOM 276 OD1 ASP A 20 1.745 6.854 0.889 1.00 0.00 O ATOM 277 OD2 ASP A 20 2.749 6.865 -1.067 1.00 0.00 O ATOM 0 H ASP A 20 -1.725 6.466 -0.354 1.00 0.00 H new ATOM 0 HA ASP A 20 -0.090 8.229 0.932 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -0.036 6.630 -1.473 1.00 0.00 H new ATOM 0 HB3 ASP A 20 0.696 8.182 -1.829 1.00 0.00 H new ATOM 282 N GLY A 21 -1.747 9.789 -1.464 1.00 0.00 N ATOM 283 CA GLY A 21 -2.078 11.125 -1.942 1.00 0.00 C ATOM 284 C GLY A 21 -1.308 11.560 -3.177 1.00 0.00 C ATOM 285 O GLY A 21 -1.578 12.625 -3.736 1.00 0.00 O ATOM 0 H GLY A 21 -2.273 9.032 -1.901 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.145 11.165 -2.162 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -1.890 11.841 -1.141 1.00 0.00 H new ATOM 289 N THR A 22 -0.346 10.753 -3.592 1.00 0.00 N ATOM 290 CA THR A 22 0.475 11.077 -4.765 1.00 0.00 C ATOM 291 C THR A 22 -0.172 10.588 -6.067 1.00 0.00 C ATOM 292 O THR A 22 -1.218 9.937 -6.051 1.00 0.00 O ATOM 293 CB THR A 22 1.890 10.499 -4.612 1.00 0.00 C ATOM 294 OG1 THR A 22 1.872 9.080 -4.604 1.00 0.00 O ATOM 295 CG2 THR A 22 2.585 10.956 -3.347 1.00 0.00 C ATOM 0 H THR A 22 -0.108 9.869 -3.141 1.00 0.00 H new ATOM 0 HA THR A 22 0.546 12.163 -4.824 1.00 0.00 H new ATOM 0 HB THR A 22 2.442 10.873 -5.474 1.00 0.00 H new ATOM 0 HG1 THR A 22 0.971 8.766 -4.379 1.00 0.00 H new ATOM 0 HG21 THR A 22 3.580 10.513 -3.298 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.671 12.043 -3.352 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.005 10.642 -2.479 1.00 0.00 H new ATOM 303 N TYR A 23 0.456 10.924 -7.199 1.00 0.00 N ATOM 304 CA TYR A 23 -0.055 10.539 -8.519 1.00 0.00 C ATOM 305 C TYR A 23 -0.200 9.022 -8.654 1.00 0.00 C ATOM 306 O TYR A 23 -1.143 8.540 -9.284 1.00 0.00 O ATOM 307 CB TYR A 23 0.861 11.069 -9.624 1.00 0.00 C ATOM 308 CG TYR A 23 0.332 12.311 -10.308 1.00 0.00 C ATOM 309 CD1 TYR A 23 0.266 13.524 -9.634 1.00 0.00 C ATOM 310 CD2 TYR A 23 -0.095 12.270 -11.629 1.00 0.00 C ATOM 311 CE1 TYR A 23 -0.215 14.660 -10.256 1.00 0.00 C ATOM 312 CE2 TYR A 23 -0.577 13.402 -12.258 1.00 0.00 C ATOM 313 CZ TYR A 23 -0.633 14.594 -11.569 1.00 0.00 C ATOM 314 OH TYR A 23 -1.112 15.725 -12.191 1.00 0.00 O ATOM 0 H TYR A 23 1.321 11.463 -7.227 1.00 0.00 H new ATOM 0 HA TYR A 23 -1.045 10.983 -8.623 1.00 0.00 H new ATOM 0 HB2 TYR A 23 1.840 11.288 -9.198 1.00 0.00 H new ATOM 0 HB3 TYR A 23 1.006 10.288 -10.370 1.00 0.00 H new ATOM 0 HD1 TYR A 23 0.596 13.580 -8.607 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.050 11.338 -12.173 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -0.264 15.595 -9.717 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -0.908 13.353 -13.285 1.00 0.00 H new ATOM 0 HH TYR A 23 -1.364 15.509 -13.113 1.00 0.00 H new ATOM 324 N ALA A 24 0.732 8.275 -8.061 1.00 0.00 N ATOM 325 CA ALA A 24 0.697 6.813 -8.119 1.00 0.00 C ATOM 326 C ALA A 24 -0.629 6.277 -7.582 1.00 0.00 C ATOM 327 O ALA A 24 -1.155 5.284 -8.080 1.00 0.00 O ATOM 328 CB ALA A 24 1.859 6.224 -7.335 1.00 0.00 C ATOM 0 H ALA A 24 1.519 8.657 -7.536 1.00 0.00 H new ATOM 0 HA ALA A 24 0.789 6.513 -9.163 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.819 5.136 -7.388 1.00 0.00 H new ATOM 0 HB2 ALA A 24 2.800 6.574 -7.761 1.00 0.00 H new ATOM 0 HB3 ALA A 24 1.793 6.540 -6.294 1.00 0.00 H new ATOM 334 N ASP A 25 -1.159 6.950 -6.565 1.00 0.00 N ATOM 335 CA ASP A 25 -2.424 6.566 -5.947 1.00 0.00 C ATOM 336 C ASP A 25 -3.585 6.700 -6.934 1.00 0.00 C ATOM 337 O ASP A 25 -4.474 5.850 -6.975 1.00 0.00 O ATOM 338 CB ASP A 25 -2.673 7.436 -4.716 1.00 0.00 C ATOM 339 CG ASP A 25 -1.538 7.346 -3.717 1.00 0.00 C ATOM 340 OD1 ASP A 25 -0.504 8.014 -3.926 1.00 0.00 O ATOM 341 OD2 ASP A 25 -1.679 6.606 -2.732 1.00 0.00 O ATOM 0 H ASP A 25 -0.726 7.774 -6.147 1.00 0.00 H new ATOM 0 HA ASP A 25 -2.361 5.520 -5.648 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -2.802 8.473 -5.025 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -3.603 7.128 -4.237 1.00 0.00 H new ATOM 346 N LEU A 26 -3.563 7.769 -7.733 1.00 0.00 N ATOM 347 CA LEU A 26 -4.610 8.011 -8.725 1.00 0.00 C ATOM 348 C LEU A 26 -4.741 6.817 -9.671 1.00 0.00 C ATOM 349 O LEU A 26 -5.837 6.295 -9.877 1.00 0.00 O ATOM 350 CB LEU A 26 -4.300 9.288 -9.518 1.00 0.00 C ATOM 351 CG LEU A 26 -5.510 10.167 -9.860 1.00 0.00 C ATOM 352 CD1 LEU A 26 -6.583 9.360 -10.575 1.00 0.00 C ATOM 353 CD2 LEU A 26 -6.075 10.814 -8.602 1.00 0.00 C ATOM 0 H LEU A 26 -2.832 8.480 -7.712 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.559 8.141 -8.204 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.590 9.885 -8.947 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.805 9.006 -10.447 1.00 0.00 H new ATOM 0 HG LEU A 26 -5.175 10.956 -10.533 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -7.430 10.006 -10.807 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -6.175 8.951 -11.499 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -6.914 8.544 -9.932 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -6.932 11.433 -8.865 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -6.388 10.038 -7.903 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -5.309 11.434 -8.136 1.00 0.00 H new ATOM 365 N VAL A 27 -3.611 6.380 -10.231 1.00 0.00 N ATOM 366 CA VAL A 27 -3.598 5.234 -11.142 1.00 0.00 C ATOM 367 C VAL A 27 -3.853 3.930 -10.385 1.00 0.00 C ATOM 368 O VAL A 27 -4.460 3.001 -10.921 1.00 0.00 O ATOM 369 CB VAL A 27 -2.268 5.125 -11.924 1.00 0.00 C ATOM 370 CG1 VAL A 27 -2.075 6.340 -12.821 1.00 0.00 C ATOM 371 CG2 VAL A 27 -1.085 4.957 -10.980 1.00 0.00 C ATOM 0 H VAL A 27 -2.696 6.801 -10.070 1.00 0.00 H new ATOM 0 HA VAL A 27 -4.401 5.399 -11.860 1.00 0.00 H new ATOM 0 HB VAL A 27 -2.319 4.236 -12.553 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -1.134 6.246 -13.363 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -2.899 6.402 -13.532 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -2.053 7.243 -12.211 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.165 4.883 -11.559 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -1.026 5.818 -10.314 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.216 4.050 -10.390 1.00 0.00 H new ATOM 381 N ARG A 28 -3.390 3.870 -9.134 1.00 0.00 N ATOM 382 CA ARG A 28 -3.573 2.685 -8.299 1.00 0.00 C ATOM 383 C ARG A 28 -5.058 2.393 -8.076 1.00 0.00 C ATOM 384 O ARG A 28 -5.462 1.233 -8.012 1.00 0.00 O ATOM 385 CB ARG A 28 -2.862 2.860 -6.954 1.00 0.00 C ATOM 386 CG ARG A 28 -1.624 1.991 -6.802 1.00 0.00 C ATOM 387 CD ARG A 28 -0.539 2.374 -7.799 1.00 0.00 C ATOM 388 NE ARG A 28 -0.061 1.222 -8.567 1.00 0.00 N ATOM 389 CZ ARG A 28 1.100 1.192 -9.228 1.00 0.00 C ATOM 390 NH1 ARG A 28 1.913 2.245 -9.217 1.00 0.00 N ATOM 391 NH2 ARG A 28 1.450 0.103 -9.903 1.00 0.00 N ATOM 0 H ARG A 28 -2.885 4.630 -8.678 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.132 1.836 -8.822 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -2.578 3.906 -6.836 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -3.560 2.627 -6.150 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -1.236 2.086 -5.788 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -1.895 0.945 -6.943 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -0.927 3.129 -8.483 1.00 0.00 H new ATOM 0 HD3 ARG A 28 0.298 2.826 -7.267 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.651 0.391 -8.599 1.00 0.00 H new ATOM 0 HH11 ARG A 28 1.652 3.085 -8.701 1.00 0.00 H new ATOM 0 HH12 ARG A 28 2.797 2.212 -9.725 1.00 0.00 H new ATOM 0 HH21 ARG A 28 0.833 -0.709 -9.916 1.00 0.00 H new ATOM 0 HH22 ARG A 28 2.336 0.079 -10.408 1.00 0.00 H new ATOM 405 N ALA A 29 -5.864 3.452 -7.955 1.00 0.00 N ATOM 406 CA ALA A 29 -7.307 3.306 -7.740 1.00 0.00 C ATOM 407 C ALA A 29 -7.964 2.455 -8.827 1.00 0.00 C ATOM 408 O ALA A 29 -9.006 1.842 -8.592 1.00 0.00 O ATOM 409 CB ALA A 29 -7.974 4.672 -7.669 1.00 0.00 C ATOM 0 H ALA A 29 -5.542 4.419 -8.002 1.00 0.00 H new ATOM 0 HA ALA A 29 -7.443 2.790 -6.790 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -9.045 4.546 -7.509 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -7.548 5.242 -6.843 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -7.807 5.207 -8.604 1.00 0.00 H new ATOM 415 N VAL A 30 -7.352 2.407 -10.012 1.00 0.00 N ATOM 416 CA VAL A 30 -7.889 1.611 -11.112 1.00 0.00 C ATOM 417 C VAL A 30 -7.505 0.129 -10.962 1.00 0.00 C ATOM 418 O VAL A 30 -7.842 -0.694 -11.813 1.00 0.00 O ATOM 419 CB VAL A 30 -7.391 2.135 -12.478 1.00 0.00 C ATOM 420 CG1 VAL A 30 -8.208 1.541 -13.618 1.00 0.00 C ATOM 421 CG2 VAL A 30 -7.439 3.657 -12.518 1.00 0.00 C ATOM 0 H VAL A 30 -6.490 2.907 -10.232 1.00 0.00 H new ATOM 0 HA VAL A 30 -8.974 1.703 -11.074 1.00 0.00 H new ATOM 0 HB VAL A 30 -6.355 1.821 -12.605 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -7.839 1.925 -14.569 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -8.116 0.455 -13.605 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -9.255 1.817 -13.498 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -7.085 4.007 -13.488 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -8.464 3.993 -12.364 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -6.802 4.062 -11.731 1.00 0.00 H new ATOM 431 N ASP A 31 -6.808 -0.202 -9.865 1.00 0.00 N ATOM 432 CA ASP A 31 -6.391 -1.572 -9.583 1.00 0.00 C ATOM 433 C ASP A 31 -5.644 -2.186 -10.767 1.00 0.00 C ATOM 434 O ASP A 31 -6.133 -3.114 -11.414 1.00 0.00 O ATOM 435 CB ASP A 31 -7.598 -2.428 -9.196 1.00 0.00 C ATOM 436 CG ASP A 31 -7.195 -3.739 -8.542 1.00 0.00 C ATOM 437 OD1 ASP A 31 -6.326 -3.714 -7.643 1.00 0.00 O ATOM 438 OD2 ASP A 31 -7.748 -4.789 -8.928 1.00 0.00 O ATOM 0 H ASP A 31 -6.522 0.473 -9.156 1.00 0.00 H new ATOM 0 HA ASP A 31 -5.700 -1.545 -8.740 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -8.234 -1.865 -8.513 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -8.192 -2.637 -10.086 1.00 0.00 H new ATOM 443 N LEU A 32 -4.454 -1.660 -11.041 1.00 0.00 N ATOM 444 CA LEU A 32 -3.632 -2.154 -12.141 1.00 0.00 C ATOM 445 C LEU A 32 -2.491 -3.035 -11.624 1.00 0.00 C ATOM 446 O LEU A 32 -1.402 -3.060 -12.204 1.00 0.00 O ATOM 447 CB LEU A 32 -3.070 -0.977 -12.948 1.00 0.00 C ATOM 448 CG LEU A 32 -3.843 -0.632 -14.222 1.00 0.00 C ATOM 449 CD1 LEU A 32 -5.257 -0.175 -13.890 1.00 0.00 C ATOM 450 CD2 LEU A 32 -3.106 0.439 -15.012 1.00 0.00 C ATOM 0 H LEU A 32 -4.037 -0.891 -10.516 1.00 0.00 H new ATOM 0 HA LEU A 32 -4.261 -2.763 -12.790 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -3.047 -0.096 -12.307 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -2.038 -1.202 -13.218 1.00 0.00 H new ATOM 0 HG LEU A 32 -3.914 -1.530 -14.835 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -5.788 0.065 -14.811 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -5.783 -0.972 -13.365 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -5.214 0.710 -13.255 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -3.667 0.675 -15.916 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -3.006 1.337 -14.402 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -2.116 0.074 -15.284 1.00 0.00 H new ATOM 462 N SER A 33 -2.744 -3.764 -10.535 1.00 0.00 N ATOM 463 CA SER A 33 -1.737 -4.645 -9.953 1.00 0.00 C ATOM 464 C SER A 33 -2.076 -6.111 -10.224 1.00 0.00 C ATOM 465 O SER A 33 -3.217 -6.534 -10.032 1.00 0.00 O ATOM 466 CB SER A 33 -1.618 -4.399 -8.443 1.00 0.00 C ATOM 467 OG SER A 33 -2.784 -4.822 -7.756 1.00 0.00 O ATOM 0 H SER A 33 -3.637 -3.760 -10.041 1.00 0.00 H new ATOM 0 HA SER A 33 -0.779 -4.421 -10.422 1.00 0.00 H new ATOM 0 HB2 SER A 33 -0.751 -4.932 -8.053 1.00 0.00 H new ATOM 0 HB3 SER A 33 -1.450 -3.338 -8.258 1.00 0.00 H new ATOM 0 HG SER A 33 -3.256 -5.492 -8.294 1.00 0.00 H new ATOM 473 N PRO A 34 -1.086 -6.909 -10.675 1.00 0.00 N ATOM 474 CA PRO A 34 -1.290 -8.335 -10.970 1.00 0.00 C ATOM 475 C PRO A 34 -1.608 -9.155 -9.717 1.00 0.00 C ATOM 476 O PRO A 34 -2.341 -10.143 -9.784 1.00 0.00 O ATOM 477 CB PRO A 34 0.047 -8.776 -11.575 1.00 0.00 C ATOM 478 CG PRO A 34 1.042 -7.793 -11.063 1.00 0.00 C ATOM 479 CD PRO A 34 0.306 -6.490 -10.929 1.00 0.00 C ATOM 0 HA PRO A 34 -2.142 -8.490 -11.632 1.00 0.00 H new ATOM 0 HB2 PRO A 34 0.302 -9.791 -11.271 1.00 0.00 H new ATOM 0 HB3 PRO A 34 0.009 -8.769 -12.664 1.00 0.00 H new ATOM 0 HG2 PRO A 34 1.448 -8.112 -10.103 1.00 0.00 H new ATOM 0 HG3 PRO A 34 1.884 -7.697 -11.749 1.00 0.00 H new ATOM 0 HD2 PRO A 34 0.700 -5.888 -10.110 1.00 0.00 H new ATOM 0 HD3 PRO A 34 0.386 -5.888 -11.834 1.00 0.00 H new ATOM 487 N HIS A 35 -1.053 -8.738 -8.578 1.00 0.00 N ATOM 488 CA HIS A 35 -1.281 -9.433 -7.311 1.00 0.00 C ATOM 489 C HIS A 35 -2.720 -9.243 -6.829 1.00 0.00 C ATOM 490 O HIS A 35 -3.338 -10.182 -6.325 1.00 0.00 O ATOM 491 CB HIS A 35 -0.307 -8.935 -6.238 1.00 0.00 C ATOM 492 CG HIS A 35 1.104 -9.408 -6.430 1.00 0.00 C ATOM 493 ND1 HIS A 35 1.425 -10.642 -6.959 1.00 0.00 N ATOM 494 CD2 HIS A 35 2.284 -8.802 -6.154 1.00 0.00 C ATOM 495 CE1 HIS A 35 2.739 -10.774 -6.999 1.00 0.00 C ATOM 496 NE2 HIS A 35 3.282 -9.672 -6.517 1.00 0.00 N ATOM 0 H HIS A 35 -0.443 -7.923 -8.507 1.00 0.00 H new ATOM 0 HA HIS A 35 -1.109 -10.496 -7.483 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.316 -7.845 -6.231 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.660 -9.263 -5.260 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.415 -7.818 -5.728 1.00 0.00 H new ATOM 0 HE1 HIS A 35 3.277 -11.637 -7.364 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.283 -9.495 -6.428 1.00 0.00 H new ATOM 505 N GLU A 36 -3.243 -8.022 -6.982 1.00 0.00 N ATOM 506 CA GLU A 36 -4.606 -7.701 -6.561 1.00 0.00 C ATOM 507 C GLU A 36 -4.777 -7.936 -5.059 1.00 0.00 C ATOM 508 O GLU A 36 -5.345 -8.946 -4.635 1.00 0.00 O ATOM 509 CB GLU A 36 -5.620 -8.534 -7.352 1.00 0.00 C ATOM 510 CG GLU A 36 -7.062 -8.096 -7.149 1.00 0.00 C ATOM 511 CD GLU A 36 -8.060 -9.028 -7.810 1.00 0.00 C ATOM 512 OE1 GLU A 36 -7.821 -9.440 -8.966 1.00 0.00 O ATOM 513 OE2 GLU A 36 -9.087 -9.345 -7.172 1.00 0.00 O ATOM 0 H GLU A 36 -2.738 -7.238 -7.396 1.00 0.00 H new ATOM 0 HA GLU A 36 -4.789 -6.646 -6.765 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -5.377 -8.474 -8.413 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -5.523 -9.580 -7.061 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -7.274 -8.043 -6.081 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -7.191 -7.090 -7.549 1.00 0.00 H new ATOM 520 N VAL A 37 -4.267 -7.000 -4.259 1.00 0.00 N ATOM 521 CA VAL A 37 -4.349 -7.106 -2.805 1.00 0.00 C ATOM 522 C VAL A 37 -5.003 -5.869 -2.189 1.00 0.00 C ATOM 523 O VAL A 37 -5.003 -4.792 -2.788 1.00 0.00 O ATOM 524 CB VAL A 37 -2.953 -7.302 -2.182 1.00 0.00 C ATOM 525 CG1 VAL A 37 -2.422 -8.693 -2.489 1.00 0.00 C ATOM 526 CG2 VAL A 37 -1.988 -6.238 -2.682 1.00 0.00 C ATOM 0 H VAL A 37 -3.793 -6.161 -4.594 1.00 0.00 H new ATOM 0 HA VAL A 37 -4.966 -7.978 -2.587 1.00 0.00 H new ATOM 0 HB VAL A 37 -3.043 -7.200 -1.101 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -1.436 -8.813 -2.041 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -3.101 -9.440 -2.078 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -2.349 -8.824 -3.569 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -1.008 -6.394 -2.230 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -1.902 -6.305 -3.767 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -2.361 -5.251 -2.408 1.00 0.00 H new ATOM 536 N THR A 38 -5.556 -6.034 -0.985 1.00 0.00 N ATOM 537 CA THR A 38 -6.213 -4.934 -0.282 1.00 0.00 C ATOM 538 C THR A 38 -5.246 -4.242 0.678 1.00 0.00 C ATOM 539 O THR A 38 -4.753 -4.853 1.629 1.00 0.00 O ATOM 540 CB THR A 38 -7.450 -5.436 0.476 1.00 0.00 C ATOM 541 OG1 THR A 38 -8.194 -4.348 0.999 1.00 0.00 O ATOM 542 CG2 THR A 38 -7.127 -6.365 1.628 1.00 0.00 C ATOM 0 H THR A 38 -5.561 -6.919 -0.478 1.00 0.00 H new ATOM 0 HA THR A 38 -6.534 -4.206 -1.027 1.00 0.00 H new ATOM 0 HB THR A 38 -8.025 -5.995 -0.263 1.00 0.00 H new ATOM 0 HG1 THR A 38 -8.979 -4.688 1.477 1.00 0.00 H new ATOM 0 HG21 THR A 38 -8.051 -6.677 2.114 1.00 0.00 H new ATOM 0 HG22 THR A 38 -6.601 -7.242 1.251 1.00 0.00 H new ATOM 0 HG23 THR A 38 -6.496 -5.845 2.349 1.00 0.00 H new ATOM 550 N VAL A 39 -4.982 -2.965 0.420 1.00 0.00 N ATOM 551 CA VAL A 39 -4.077 -2.182 1.253 1.00 0.00 C ATOM 552 C VAL A 39 -4.838 -1.113 2.035 1.00 0.00 C ATOM 553 O VAL A 39 -5.599 -0.331 1.459 1.00 0.00 O ATOM 554 CB VAL A 39 -2.966 -1.519 0.405 1.00 0.00 C ATOM 555 CG1 VAL A 39 -3.559 -0.569 -0.628 1.00 0.00 C ATOM 556 CG2 VAL A 39 -1.964 -0.796 1.293 1.00 0.00 C ATOM 0 H VAL A 39 -5.384 -2.449 -0.363 1.00 0.00 H new ATOM 0 HA VAL A 39 -3.611 -2.869 1.959 1.00 0.00 H new ATOM 0 HB VAL A 39 -2.437 -2.308 -0.129 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -2.756 -0.117 -1.210 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -4.222 -1.122 -1.293 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -4.124 0.213 -0.121 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -1.193 -0.338 0.674 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -2.477 -0.023 1.865 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -1.504 -1.509 1.977 1.00 0.00 H new ATOM 566 N LEU A 40 -4.631 -1.083 3.352 1.00 0.00 N ATOM 567 CA LEU A 40 -5.298 -0.107 4.208 1.00 0.00 C ATOM 568 C LEU A 40 -4.278 0.737 4.967 1.00 0.00 C ATOM 569 O LEU A 40 -3.220 0.240 5.358 1.00 0.00 O ATOM 570 CB LEU A 40 -6.236 -0.814 5.192 1.00 0.00 C ATOM 571 CG LEU A 40 -5.565 -1.846 6.104 1.00 0.00 C ATOM 572 CD1 LEU A 40 -5.183 -1.217 7.436 1.00 0.00 C ATOM 573 CD2 LEU A 40 -6.478 -3.045 6.318 1.00 0.00 C ATOM 0 H LEU A 40 -4.008 -1.722 3.846 1.00 0.00 H new ATOM 0 HA LEU A 40 -5.887 0.555 3.573 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -6.718 -0.061 5.815 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -7.024 -1.311 4.626 1.00 0.00 H new ATOM 0 HG LEU A 40 -4.654 -2.193 5.617 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -4.708 -1.966 8.069 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -4.489 -0.394 7.264 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -6.078 -0.839 7.930 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -5.984 -3.767 6.968 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -7.408 -2.716 6.782 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -6.697 -3.512 5.358 1.00 0.00 H new ATOM 585 N VAL A 41 -4.605 2.012 5.175 1.00 0.00 N ATOM 586 CA VAL A 41 -3.722 2.932 5.890 1.00 0.00 C ATOM 587 C VAL A 41 -4.398 3.466 7.149 1.00 0.00 C ATOM 588 O VAL A 41 -5.505 4.003 7.089 1.00 0.00 O ATOM 589 CB VAL A 41 -3.304 4.130 5.006 1.00 0.00 C ATOM 590 CG1 VAL A 41 -2.239 4.967 5.705 1.00 0.00 C ATOM 591 CG2 VAL A 41 -2.808 3.653 3.646 1.00 0.00 C ATOM 0 H VAL A 41 -5.478 2.432 4.857 1.00 0.00 H new ATOM 0 HA VAL A 41 -2.832 2.364 6.160 1.00 0.00 H new ATOM 0 HB VAL A 41 -4.181 4.757 4.845 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.958 5.805 5.067 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.634 5.345 6.648 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -1.362 4.350 5.901 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -2.520 4.513 3.042 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -1.946 3.000 3.782 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -3.603 3.105 3.141 1.00 0.00 H new ATOM 759 N GLU A 53 5.712 11.643 0.138 1.00 0.00 N ATOM 760 CA GLU A 53 4.549 11.275 0.944 1.00 0.00 C ATOM 761 C GLU A 53 4.301 9.771 0.890 1.00 0.00 C ATOM 762 O GLU A 53 3.459 9.298 0.126 1.00 0.00 O ATOM 763 CB GLU A 53 3.304 12.034 0.470 1.00 0.00 C ATOM 764 CG GLU A 53 3.510 13.534 0.348 1.00 0.00 C ATOM 765 CD GLU A 53 2.221 14.273 0.050 1.00 0.00 C ATOM 766 OE1 GLU A 53 1.834 14.333 -1.136 1.00 0.00 O ATOM 767 OE2 GLU A 53 1.599 14.789 1.000 1.00 0.00 O ATOM 0 HA GLU A 53 4.756 11.551 1.978 1.00 0.00 H new ATOM 0 HB2 GLU A 53 2.996 11.639 -0.498 1.00 0.00 H new ATOM 0 HB3 GLU A 53 2.487 11.844 1.166 1.00 0.00 H new ATOM 0 HG2 GLU A 53 3.938 13.916 1.275 1.00 0.00 H new ATOM 0 HG3 GLU A 53 4.232 13.735 -0.443 1.00 0.00 H new ATOM 774 N VAL A 54 5.046 9.029 1.705 1.00 0.00 N ATOM 775 CA VAL A 54 4.914 7.575 1.758 1.00 0.00 C ATOM 776 C VAL A 54 4.342 7.120 3.096 1.00 0.00 C ATOM 777 O VAL A 54 4.368 7.862 4.080 1.00 0.00 O ATOM 778 CB VAL A 54 6.268 6.870 1.535 1.00 0.00 C ATOM 779 CG1 VAL A 54 6.707 6.991 0.083 1.00 0.00 C ATOM 780 CG2 VAL A 54 7.327 7.434 2.472 1.00 0.00 C ATOM 0 H VAL A 54 5.748 9.411 2.339 1.00 0.00 H new ATOM 0 HA VAL A 54 4.231 7.299 0.955 1.00 0.00 H new ATOM 0 HB VAL A 54 6.144 5.811 1.762 1.00 0.00 H new ATOM 0 HG11 VAL A 54 7.664 6.487 -0.051 1.00 0.00 H new ATOM 0 HG12 VAL A 54 5.960 6.529 -0.563 1.00 0.00 H new ATOM 0 HG13 VAL A 54 6.812 8.044 -0.179 1.00 0.00 H new ATOM 0 HG21 VAL A 54 8.275 6.924 2.299 1.00 0.00 H new ATOM 0 HG22 VAL A 54 7.449 8.500 2.283 1.00 0.00 H new ATOM 0 HG23 VAL A 54 7.016 7.282 3.506 1.00 0.00 H new ATOM 790 N ASP A 55 3.834 5.890 3.122 1.00 0.00 N ATOM 791 CA ASP A 55 3.258 5.319 4.335 1.00 0.00 C ATOM 792 C ASP A 55 3.439 3.802 4.370 1.00 0.00 C ATOM 793 O ASP A 55 3.317 3.130 3.344 1.00 0.00 O ATOM 794 CB ASP A 55 1.769 5.667 4.428 1.00 0.00 C ATOM 795 CG ASP A 55 1.420 6.383 5.718 1.00 0.00 C ATOM 796 OD1 ASP A 55 1.224 5.697 6.743 1.00 0.00 O ATOM 797 OD2 ASP A 55 1.344 7.630 5.704 1.00 0.00 O ATOM 0 H ASP A 55 3.810 5.269 2.314 1.00 0.00 H new ATOM 0 HA ASP A 55 3.782 5.747 5.190 1.00 0.00 H new ATOM 0 HB2 ASP A 55 1.492 6.295 3.581 1.00 0.00 H new ATOM 0 HB3 ASP A 55 1.180 4.753 4.353 1.00 0.00 H new ATOM 802 N ARG A 56 3.712 3.265 5.559 1.00 0.00 N ATOM 803 CA ARG A 56 3.886 1.824 5.727 1.00 0.00 C ATOM 804 C ARG A 56 2.568 1.195 6.170 1.00 0.00 C ATOM 805 O ARG A 56 1.964 1.625 7.154 1.00 0.00 O ATOM 806 CB ARG A 56 4.985 1.524 6.751 1.00 0.00 C ATOM 807 CG ARG A 56 5.143 0.042 7.067 1.00 0.00 C ATOM 808 CD ARG A 56 6.507 -0.482 6.645 1.00 0.00 C ATOM 809 NE ARG A 56 7.570 -0.035 7.547 1.00 0.00 N ATOM 810 CZ ARG A 56 8.403 0.979 7.289 1.00 0.00 C ATOM 811 NH1 ARG A 56 8.316 1.662 6.149 1.00 0.00 N ATOM 812 NH2 ARG A 56 9.330 1.313 8.180 1.00 0.00 N ATOM 0 H ARG A 56 3.817 3.805 6.418 1.00 0.00 H new ATOM 0 HA ARG A 56 4.187 1.395 4.771 1.00 0.00 H new ATOM 0 HB2 ARG A 56 5.933 1.909 6.376 1.00 0.00 H new ATOM 0 HB3 ARG A 56 4.765 2.061 7.674 1.00 0.00 H new ATOM 0 HG2 ARG A 56 5.007 -0.118 8.136 1.00 0.00 H new ATOM 0 HG3 ARG A 56 4.363 -0.524 6.558 1.00 0.00 H new ATOM 0 HD2 ARG A 56 6.485 -1.572 6.622 1.00 0.00 H new ATOM 0 HD3 ARG A 56 6.727 -0.146 5.632 1.00 0.00 H new ATOM 0 HE ARG A 56 7.683 -0.530 8.432 1.00 0.00 H new ATOM 0 HH11 ARG A 56 7.607 1.414 5.459 1.00 0.00 H new ATOM 0 HH12 ARG A 56 8.958 2.433 5.966 1.00 0.00 H new ATOM 0 HH21 ARG A 56 9.404 0.797 9.057 1.00 0.00 H new ATOM 0 HH22 ARG A 56 9.967 2.086 7.988 1.00 0.00 H new ATOM 826 N VAL A 57 2.116 0.193 5.422 1.00 0.00 N ATOM 827 CA VAL A 57 0.852 -0.476 5.717 1.00 0.00 C ATOM 828 C VAL A 57 0.967 -1.995 5.595 1.00 0.00 C ATOM 829 O VAL A 57 1.957 -2.511 5.080 1.00 0.00 O ATOM 830 CB VAL A 57 -0.263 0.028 4.780 1.00 0.00 C ATOM 831 CG1 VAL A 57 -0.632 1.465 5.119 1.00 0.00 C ATOM 832 CG2 VAL A 57 0.166 -0.086 3.324 1.00 0.00 C ATOM 0 H VAL A 57 2.606 -0.174 4.606 1.00 0.00 H new ATOM 0 HA VAL A 57 0.600 -0.234 6.749 1.00 0.00 H new ATOM 0 HB VAL A 57 -1.143 -0.598 4.925 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -1.421 1.806 4.448 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -0.984 1.517 6.149 1.00 0.00 H new ATOM 0 HG13 VAL A 57 0.244 2.103 5.003 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -0.635 0.275 2.679 1.00 0.00 H new ATOM 0 HG22 VAL A 57 1.061 0.514 3.160 1.00 0.00 H new ATOM 0 HG23 VAL A 57 0.380 -1.129 3.088 1.00 0.00 H new ATOM 842 N LYS A 58 -0.053 -2.704 6.077 1.00 0.00 N ATOM 843 CA LYS A 58 -0.068 -4.168 6.021 1.00 0.00 C ATOM 844 C LYS A 58 -0.972 -4.652 4.890 1.00 0.00 C ATOM 845 O LYS A 58 -2.058 -4.108 4.676 1.00 0.00 O ATOM 846 CB LYS A 58 -0.536 -4.782 7.351 1.00 0.00 C ATOM 847 CG LYS A 58 -0.758 -3.776 8.472 1.00 0.00 C ATOM 848 CD LYS A 58 0.560 -3.303 9.070 1.00 0.00 C ATOM 849 CE LYS A 58 1.227 -4.393 9.900 1.00 0.00 C ATOM 850 NZ LYS A 58 0.830 -4.323 11.335 1.00 0.00 N ATOM 0 H LYS A 58 -0.879 -2.291 6.510 1.00 0.00 H new ATOM 0 HA LYS A 58 0.955 -4.495 5.834 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -1.466 -5.324 7.178 1.00 0.00 H new ATOM 0 HB3 LYS A 58 0.203 -5.513 7.678 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -1.312 -2.919 8.088 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -1.370 -4.229 9.252 1.00 0.00 H new ATOM 0 HD2 LYS A 58 1.232 -2.993 8.270 1.00 0.00 H new ATOM 0 HD3 LYS A 58 0.383 -2.427 9.695 1.00 0.00 H new ATOM 0 HE2 LYS A 58 0.960 -5.370 9.497 1.00 0.00 H new ATOM 0 HE3 LYS A 58 2.310 -4.300 9.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 1.306 -5.081 11.864 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 1.107 -3.401 11.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -0.200 -4.438 11.416 1.00 0.00 H new ATOM 864 N VAL A 59 -0.517 -5.673 4.167 1.00 0.00 N ATOM 865 CA VAL A 59 -1.284 -6.226 3.054 1.00 0.00 C ATOM 866 C VAL A 59 -1.148 -7.746 2.988 1.00 0.00 C ATOM 867 O VAL A 59 -0.065 -8.291 3.203 1.00 0.00 O ATOM 868 CB VAL A 59 -0.828 -5.631 1.706 1.00 0.00 C ATOM 869 CG1 VAL A 59 -1.817 -5.976 0.604 1.00 0.00 C ATOM 870 CG2 VAL A 59 -0.647 -4.122 1.808 1.00 0.00 C ATOM 0 H VAL A 59 0.378 -6.133 4.332 1.00 0.00 H new ATOM 0 HA VAL A 59 -2.326 -5.962 3.232 1.00 0.00 H new ATOM 0 HB VAL A 59 0.137 -6.072 1.454 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -1.476 -5.547 -0.338 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -1.888 -7.059 0.505 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -2.797 -5.570 0.854 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -0.325 -3.728 0.844 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -1.593 -3.660 2.091 1.00 0.00 H new ATOM 0 HG23 VAL A 59 0.107 -3.896 2.562 1.00 0.00 H new ATOM 880 N LEU A 60 -2.253 -8.423 2.676 1.00 0.00 N ATOM 881 CA LEU A 60 -2.258 -9.879 2.565 1.00 0.00 C ATOM 882 C LEU A 60 -2.143 -10.304 1.102 1.00 0.00 C ATOM 883 O LEU A 60 -2.759 -9.696 0.225 1.00 0.00 O ATOM 884 CB LEU A 60 -3.537 -10.455 3.180 1.00 0.00 C ATOM 885 CG LEU A 60 -3.371 -11.804 3.889 1.00 0.00 C ATOM 886 CD1 LEU A 60 -3.620 -11.660 5.384 1.00 0.00 C ATOM 887 CD2 LEU A 60 -4.308 -12.844 3.290 1.00 0.00 C ATOM 0 H LEU A 60 -3.156 -7.985 2.496 1.00 0.00 H new ATOM 0 HA LEU A 60 -1.398 -10.269 3.110 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -3.934 -9.734 3.894 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -4.282 -10.566 2.392 1.00 0.00 H new ATOM 0 HG LEU A 60 -2.345 -12.141 3.743 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -3.497 -12.629 5.868 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -2.907 -10.951 5.805 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -4.634 -11.297 5.551 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -4.175 -13.794 3.807 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -5.340 -12.511 3.402 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -4.081 -12.972 2.232 1.00 0.00 H new ATOM 899 N ARG A 61 -1.352 -11.346 0.843 1.00 0.00 N ATOM 900 CA ARG A 61 -1.159 -11.849 -0.519 1.00 0.00 C ATOM 901 C ARG A 61 -2.493 -12.259 -1.146 1.00 0.00 C ATOM 902 O ARG A 61 -3.260 -13.017 -0.548 1.00 0.00 O ATOM 903 CB ARG A 61 -0.190 -13.037 -0.514 1.00 0.00 C ATOM 904 CG ARG A 61 0.156 -13.558 -1.903 1.00 0.00 C ATOM 905 CD ARG A 61 0.905 -12.521 -2.728 1.00 0.00 C ATOM 906 NE ARG A 61 2.292 -12.914 -2.981 1.00 0.00 N ATOM 907 CZ ARG A 61 2.651 -13.934 -3.767 1.00 0.00 C ATOM 908 NH1 ARG A 61 1.727 -14.672 -4.380 1.00 0.00 N ATOM 909 NH2 ARG A 61 3.938 -14.217 -3.940 1.00 0.00 N ATOM 0 H ARG A 61 -0.835 -11.858 1.557 1.00 0.00 H new ATOM 0 HA ARG A 61 -0.732 -11.046 -1.120 1.00 0.00 H new ATOM 0 HB2 ARG A 61 0.729 -12.741 -0.008 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -0.628 -13.848 0.069 1.00 0.00 H new ATOM 0 HG2 ARG A 61 0.764 -14.458 -1.812 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -0.759 -13.843 -2.422 1.00 0.00 H new ATOM 0 HD2 ARG A 61 0.391 -12.375 -3.678 1.00 0.00 H new ATOM 0 HD3 ARG A 61 0.889 -11.564 -2.207 1.00 0.00 H new ATOM 0 HE ARG A 61 3.031 -12.376 -2.529 1.00 0.00 H new ATOM 0 HH11 ARG A 61 0.738 -14.460 -4.251 1.00 0.00 H new ATOM 0 HH12 ARG A 61 2.009 -15.449 -4.978 1.00 0.00 H new ATOM 0 HH21 ARG A 61 4.651 -13.656 -3.473 1.00 0.00 H new ATOM 0 HH22 ARG A 61 4.213 -14.995 -4.539 1.00 0.00 H new