USER MOD reduce.3.24.130724 H: found=0, std=0, add=381, rem=0, adj=9 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 CE :methyl 155:sc= -0.0213 (180deg=-0.0663) USER MOD Set 1.2: A 1 MET N :NH3+ 157:sc= 0.147 (180deg=-1.83) USER MOD Set 1.3: A 22 THR OG1 : rot -150:sc= 0.00552 USER MOD Single : A 2 ASN : amide:sc=-0.00922 X(o=-0.0092,f=0) 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 180:sc= 0 USER MOD Single : A 35 HIS : no HD1:sc= -0.153 X(o=-0.15,f=-0.0015) 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 3.315 7.410 -4.021 1.00 0.00 N ATOM 2 CA MET A 1 4.025 6.353 -4.794 1.00 0.00 C ATOM 3 C MET A 1 3.758 4.964 -4.205 1.00 0.00 C ATOM 4 O MET A 1 2.782 4.771 -3.478 1.00 0.00 O ATOM 5 CB MET A 1 5.527 6.674 -4.788 1.00 0.00 C ATOM 6 CG MET A 1 6.178 6.557 -3.419 1.00 0.00 C ATOM 7 SD MET A 1 7.299 7.925 -3.068 1.00 0.00 S ATOM 8 CE MET A 1 6.132 9.234 -2.699 1.00 0.00 C ATOM 0 H1 MET A 1 3.790 8.324 -4.166 1.00 0.00 H new ATOM 0 H2 MET A 1 2.330 7.476 -4.347 1.00 0.00 H new ATOM 0 H3 MET A 1 3.329 7.169 -3.009 1.00 0.00 H new ATOM 0 HA MET A 1 3.655 6.339 -5.819 1.00 0.00 H new ATOM 0 HB2 MET A 1 6.035 6.001 -5.479 1.00 0.00 H new ATOM 0 HB3 MET A 1 5.673 7.687 -5.163 1.00 0.00 H new ATOM 0 HG2 MET A 1 5.403 6.521 -2.654 1.00 0.00 H new ATOM 0 HG3 MET A 1 6.727 5.617 -3.361 1.00 0.00 H new ATOM 0 HE1 MET A 1 6.608 9.975 -2.057 1.00 0.00 H new ATOM 0 HE2 MET A 1 5.812 9.709 -3.627 1.00 0.00 H new ATOM 0 HE3 MET A 1 5.265 8.815 -2.188 1.00 0.00 H new ATOM 20 N ASN A 2 4.627 4.003 -4.521 1.00 0.00 N ATOM 21 CA ASN A 2 4.481 2.643 -4.017 1.00 0.00 C ATOM 22 C ASN A 2 5.099 2.527 -2.629 1.00 0.00 C ATOM 23 O ASN A 2 6.176 3.071 -2.371 1.00 0.00 O ATOM 24 CB ASN A 2 5.136 1.638 -4.969 1.00 0.00 C ATOM 25 CG ASN A 2 4.414 1.538 -6.301 1.00 0.00 C ATOM 26 OD1 ASN A 2 4.976 1.859 -7.348 1.00 0.00 O ATOM 27 ND2 ASN A 2 3.161 1.093 -6.271 1.00 0.00 N ATOM 0 H ASN A 2 5.438 4.144 -5.123 1.00 0.00 H new ATOM 0 HA ASN A 2 3.417 2.414 -3.953 1.00 0.00 H new ATOM 0 HB2 ASN A 2 6.172 1.930 -5.143 1.00 0.00 H new ATOM 0 HB3 ASN A 2 5.156 0.656 -4.497 1.00 0.00 H new ATOM 0 HD21 ASN A 2 2.629 1.007 -7.137 1.00 0.00 H new ATOM 0 HD22 ASN A 2 2.732 0.837 -5.382 1.00 0.00 H new ATOM 34 N VAL A 3 4.401 1.831 -1.736 1.00 0.00 N ATOM 35 CA VAL A 3 4.864 1.657 -0.363 1.00 0.00 C ATOM 36 C VAL A 3 4.974 0.180 0.006 1.00 0.00 C ATOM 37 O VAL A 3 4.120 -0.629 -0.366 1.00 0.00 O ATOM 38 CB VAL A 3 3.934 2.371 0.644 1.00 0.00 C ATOM 39 CG1 VAL A 3 3.900 3.869 0.375 1.00 0.00 C ATOM 40 CG2 VAL A 3 2.528 1.785 0.602 1.00 0.00 C ATOM 0 H VAL A 3 3.510 1.377 -1.940 1.00 0.00 H new ATOM 0 HA VAL A 3 5.854 2.109 -0.307 1.00 0.00 H new ATOM 0 HB VAL A 3 4.335 2.210 1.645 1.00 0.00 H new ATOM 0 HG11 VAL A 3 3.240 4.353 1.095 1.00 0.00 H new ATOM 0 HG12 VAL A 3 4.905 4.279 0.472 1.00 0.00 H new ATOM 0 HG13 VAL A 3 3.531 4.049 -0.635 1.00 0.00 H new ATOM 0 HG21 VAL A 3 1.895 2.306 1.320 1.00 0.00 H new ATOM 0 HG22 VAL A 3 2.114 1.904 -0.399 1.00 0.00 H new ATOM 0 HG23 VAL A 3 2.568 0.725 0.855 1.00 0.00 H new ATOM 50 N THR A 4 6.030 -0.165 0.746 1.00 0.00 N ATOM 51 CA THR A 4 6.243 -1.544 1.169 1.00 0.00 C ATOM 52 C THR A 4 5.275 -1.897 2.293 1.00 0.00 C ATOM 53 O THR A 4 5.192 -1.193 3.303 1.00 0.00 O ATOM 54 CB THR A 4 7.696 -1.760 1.617 1.00 0.00 C ATOM 55 OG1 THR A 4 7.933 -3.126 1.913 1.00 0.00 O ATOM 56 CG2 THR A 4 8.083 -0.953 2.840 1.00 0.00 C ATOM 0 H THR A 4 6.745 0.490 1.062 1.00 0.00 H new ATOM 0 HA THR A 4 6.053 -2.202 0.321 1.00 0.00 H new ATOM 0 HB THR A 4 8.303 -1.423 0.777 1.00 0.00 H new ATOM 0 HG1 THR A 4 8.864 -3.243 2.195 1.00 0.00 H new ATOM 0 HG21 THR A 4 9.122 -1.157 3.097 1.00 0.00 H new ATOM 0 HG22 THR A 4 7.964 0.109 2.628 1.00 0.00 H new ATOM 0 HG23 THR A 4 7.441 -1.230 3.677 1.00 0.00 H new ATOM 64 N VAL A 5 4.529 -2.976 2.095 1.00 0.00 N ATOM 65 CA VAL A 5 3.545 -3.416 3.074 1.00 0.00 C ATOM 66 C VAL A 5 3.865 -4.807 3.604 1.00 0.00 C ATOM 67 O VAL A 5 4.231 -5.704 2.843 1.00 0.00 O ATOM 68 CB VAL A 5 2.123 -3.413 2.473 1.00 0.00 C ATOM 69 CG1 VAL A 5 1.702 -1.996 2.107 1.00 0.00 C ATOM 70 CG2 VAL A 5 2.045 -4.328 1.259 1.00 0.00 C ATOM 0 H VAL A 5 4.587 -3.563 1.263 1.00 0.00 H new ATOM 0 HA VAL A 5 3.586 -2.709 3.902 1.00 0.00 H new ATOM 0 HB VAL A 5 1.433 -3.793 3.227 1.00 0.00 H new ATOM 0 HG11 VAL A 5 0.697 -2.013 1.685 1.00 0.00 H new ATOM 0 HG12 VAL A 5 1.710 -1.372 3.001 1.00 0.00 H new ATOM 0 HG13 VAL A 5 2.397 -1.588 1.373 1.00 0.00 H new ATOM 0 HG21 VAL A 5 1.033 -4.309 0.853 1.00 0.00 H new ATOM 0 HG22 VAL A 5 2.747 -3.985 0.499 1.00 0.00 H new ATOM 0 HG23 VAL A 5 2.298 -5.346 1.554 1.00 0.00 H new ATOM 80 N GLU A 6 3.717 -4.985 4.913 1.00 0.00 N ATOM 81 CA GLU A 6 3.985 -6.274 5.532 1.00 0.00 C ATOM 82 C GLU A 6 2.790 -7.200 5.364 1.00 0.00 C ATOM 83 O GLU A 6 1.714 -6.951 5.912 1.00 0.00 O ATOM 84 CB GLU A 6 4.313 -6.106 7.019 1.00 0.00 C ATOM 85 CG GLU A 6 4.752 -7.399 7.699 1.00 0.00 C ATOM 86 CD GLU A 6 3.757 -7.897 8.733 1.00 0.00 C ATOM 87 OE1 GLU A 6 2.636 -8.287 8.345 1.00 0.00 O ATOM 88 OE2 GLU A 6 4.104 -7.903 9.932 1.00 0.00 O ATOM 0 H GLU A 6 3.415 -4.257 5.560 1.00 0.00 H new ATOM 0 HA GLU A 6 4.849 -6.716 5.035 1.00 0.00 H new ATOM 0 HB2 GLU A 6 5.103 -5.363 7.126 1.00 0.00 H new ATOM 0 HB3 GLU A 6 3.436 -5.715 7.534 1.00 0.00 H new ATOM 0 HG2 GLU A 6 4.896 -8.170 6.942 1.00 0.00 H new ATOM 0 HG3 GLU A 6 5.717 -7.240 8.180 1.00 0.00 H new ATOM 95 N VAL A 7 2.992 -8.273 4.607 1.00 0.00 N ATOM 96 CA VAL A 7 1.939 -9.247 4.372 1.00 0.00 C ATOM 97 C VAL A 7 1.877 -10.239 5.522 1.00 0.00 C ATOM 98 O VAL A 7 2.908 -10.744 5.975 1.00 0.00 O ATOM 99 CB VAL A 7 2.135 -10.005 3.039 1.00 0.00 C ATOM 100 CG1 VAL A 7 1.860 -9.082 1.862 1.00 0.00 C ATOM 101 CG2 VAL A 7 3.534 -10.606 2.944 1.00 0.00 C ATOM 0 H VAL A 7 3.876 -8.488 4.147 1.00 0.00 H new ATOM 0 HA VAL A 7 0.999 -8.699 4.307 1.00 0.00 H new ATOM 0 HB VAL A 7 1.421 -10.828 3.008 1.00 0.00 H new ATOM 0 HG11 VAL A 7 2.002 -9.629 0.930 1.00 0.00 H new ATOM 0 HG12 VAL A 7 0.834 -8.718 1.917 1.00 0.00 H new ATOM 0 HG13 VAL A 7 2.547 -8.236 1.895 1.00 0.00 H new ATOM 0 HG21 VAL A 7 3.640 -11.132 1.995 1.00 0.00 H new ATOM 0 HG22 VAL A 7 4.277 -9.810 3.003 1.00 0.00 H new ATOM 0 HG23 VAL A 7 3.686 -11.305 3.766 1.00 0.00 H new ATOM 111 N VAL A 8 0.666 -10.504 6.001 1.00 0.00 N ATOM 112 CA VAL A 8 0.473 -11.431 7.114 1.00 0.00 C ATOM 113 C VAL A 8 1.074 -12.796 6.777 1.00 0.00 C ATOM 114 O VAL A 8 0.688 -13.433 5.794 1.00 0.00 O ATOM 115 CB VAL A 8 -1.026 -11.598 7.464 1.00 0.00 C ATOM 116 CG1 VAL A 8 -1.208 -12.517 8.666 1.00 0.00 C ATOM 117 CG2 VAL A 8 -1.674 -10.244 7.725 1.00 0.00 C ATOM 0 H VAL A 8 -0.194 -10.093 5.639 1.00 0.00 H new ATOM 0 HA VAL A 8 0.981 -11.011 7.982 1.00 0.00 H new ATOM 0 HB VAL A 8 -1.520 -12.057 6.608 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -2.270 -12.617 8.890 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -0.791 -13.498 8.440 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -0.693 -12.094 9.529 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -2.727 -10.385 7.969 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -1.171 -9.755 8.559 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -1.588 -9.622 6.834 1.00 0.00 H new ATOM 127 N GLY A 9 2.033 -13.225 7.596 1.00 0.00 N ATOM 128 CA GLY A 9 2.698 -14.496 7.376 1.00 0.00 C ATOM 129 C GLY A 9 4.199 -14.330 7.221 1.00 0.00 C ATOM 130 O GLY A 9 4.885 -13.945 8.171 1.00 0.00 O ATOM 0 H GLY A 9 2.362 -12.710 8.413 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.491 -15.164 8.212 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.291 -14.969 6.482 1.00 0.00 H new ATOM 134 N GLU A 10 4.711 -14.618 6.024 1.00 0.00 N ATOM 135 CA GLU A 10 6.141 -14.494 5.749 1.00 0.00 C ATOM 136 C GLU A 10 6.411 -13.517 4.601 1.00 0.00 C ATOM 137 O GLU A 10 5.552 -13.298 3.740 1.00 0.00 O ATOM 138 CB GLU A 10 6.746 -15.867 5.427 1.00 0.00 C ATOM 139 CG GLU A 10 6.105 -16.563 4.230 1.00 0.00 C ATOM 140 CD GLU A 10 7.108 -17.292 3.351 1.00 0.00 C ATOM 141 OE1 GLU A 10 8.060 -17.892 3.897 1.00 0.00 O ATOM 142 OE2 GLU A 10 6.935 -17.270 2.114 1.00 0.00 O ATOM 0 H GLU A 10 4.156 -14.939 5.230 1.00 0.00 H new ATOM 0 HA GLU A 10 6.616 -14.097 6.646 1.00 0.00 H new ATOM 0 HB2 GLU A 10 7.812 -15.747 5.236 1.00 0.00 H new ATOM 0 HB3 GLU A 10 6.649 -16.509 6.302 1.00 0.00 H new ATOM 0 HG2 GLU A 10 5.361 -17.275 4.588 1.00 0.00 H new ATOM 0 HG3 GLU A 10 5.576 -15.824 3.629 1.00 0.00 H new ATOM 149 N GLU A 11 7.622 -12.949 4.594 1.00 0.00 N ATOM 150 CA GLU A 11 8.052 -12.007 3.556 1.00 0.00 C ATOM 151 C GLU A 11 7.243 -10.707 3.577 1.00 0.00 C ATOM 152 O GLU A 11 6.229 -10.596 4.267 1.00 0.00 O ATOM 153 CB GLU A 11 7.959 -12.661 2.171 1.00 0.00 C ATOM 154 CG GLU A 11 9.274 -13.252 1.681 1.00 0.00 C ATOM 155 CD GLU A 11 9.702 -14.478 2.469 1.00 0.00 C ATOM 156 OE1 GLU A 11 10.193 -14.314 3.606 1.00 0.00 O ATOM 157 OE2 GLU A 11 9.550 -15.600 1.945 1.00 0.00 O ATOM 0 H GLU A 11 8.330 -13.129 5.306 1.00 0.00 H new ATOM 0 HA GLU A 11 9.089 -11.749 3.769 1.00 0.00 H new ATOM 0 HB2 GLU A 11 7.206 -13.449 2.201 1.00 0.00 H new ATOM 0 HB3 GLU A 11 7.615 -11.918 1.451 1.00 0.00 H new ATOM 0 HG2 GLU A 11 9.177 -13.519 0.629 1.00 0.00 H new ATOM 0 HG3 GLU A 11 10.054 -12.494 1.747 1.00 0.00 H new ATOM 164 N THR A 12 7.711 -9.725 2.803 1.00 0.00 N ATOM 165 CA THR A 12 7.054 -8.424 2.703 1.00 0.00 C ATOM 166 C THR A 12 6.728 -8.111 1.242 1.00 0.00 C ATOM 167 O THR A 12 7.557 -8.326 0.356 1.00 0.00 O ATOM 168 CB THR A 12 7.940 -7.325 3.301 1.00 0.00 C ATOM 169 OG1 THR A 12 8.393 -7.691 4.595 1.00 0.00 O ATOM 170 CG2 THR A 12 7.236 -5.990 3.424 1.00 0.00 C ATOM 0 H THR A 12 8.552 -9.810 2.232 1.00 0.00 H new ATOM 0 HA THR A 12 6.124 -8.459 3.270 1.00 0.00 H new ATOM 0 HB THR A 12 8.773 -7.218 2.607 1.00 0.00 H new ATOM 0 HG1 THR A 12 8.958 -6.977 4.958 1.00 0.00 H new ATOM 0 HG21 THR A 12 7.919 -5.257 3.854 1.00 0.00 H new ATOM 0 HG22 THR A 12 6.918 -5.654 2.437 1.00 0.00 H new ATOM 0 HG23 THR A 12 6.364 -6.096 4.070 1.00 0.00 H new ATOM 178 N SER A 13 5.513 -7.619 0.994 1.00 0.00 N ATOM 179 CA SER A 13 5.077 -7.296 -0.365 1.00 0.00 C ATOM 180 C SER A 13 4.959 -5.789 -0.573 1.00 0.00 C ATOM 181 O SER A 13 4.898 -5.022 0.387 1.00 0.00 O ATOM 182 CB SER A 13 3.736 -7.974 -0.664 1.00 0.00 C ATOM 183 OG SER A 13 3.487 -8.022 -2.060 1.00 0.00 O ATOM 0 H SER A 13 4.815 -7.436 1.715 1.00 0.00 H new ATOM 0 HA SER A 13 5.833 -7.671 -1.055 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.738 -8.985 -0.257 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.932 -7.431 -0.167 1.00 0.00 H new ATOM 0 HG SER A 13 2.626 -8.461 -2.224 1.00 0.00 H new ATOM 189 N GLU A 14 4.920 -5.372 -1.837 1.00 0.00 N ATOM 190 CA GLU A 14 4.797 -3.959 -2.175 1.00 0.00 C ATOM 191 C GLU A 14 3.425 -3.682 -2.778 1.00 0.00 C ATOM 192 O GLU A 14 3.045 -4.284 -3.785 1.00 0.00 O ATOM 193 CB GLU A 14 5.902 -3.537 -3.150 1.00 0.00 C ATOM 194 CG GLU A 14 7.297 -3.965 -2.715 1.00 0.00 C ATOM 195 CD GLU A 14 8.315 -2.842 -2.792 1.00 0.00 C ATOM 196 OE1 GLU A 14 8.377 -2.160 -3.839 1.00 0.00 O ATOM 197 OE2 GLU A 14 9.057 -2.646 -1.805 1.00 0.00 O ATOM 0 H GLU A 14 4.972 -5.995 -2.643 1.00 0.00 H new ATOM 0 HA GLU A 14 4.906 -3.374 -1.262 1.00 0.00 H new ATOM 0 HB2 GLU A 14 5.690 -3.962 -4.131 1.00 0.00 H new ATOM 0 HB3 GLU A 14 5.882 -2.453 -3.261 1.00 0.00 H new ATOM 0 HG2 GLU A 14 7.254 -4.338 -1.692 1.00 0.00 H new ATOM 0 HG3 GLU A 14 7.629 -4.792 -3.342 1.00 0.00 H new ATOM 204 N VAL A 15 2.681 -2.779 -2.146 1.00 0.00 N ATOM 205 CA VAL A 15 1.341 -2.428 -2.606 1.00 0.00 C ATOM 206 C VAL A 15 1.181 -0.911 -2.715 1.00 0.00 C ATOM 207 O VAL A 15 1.820 -0.155 -1.980 1.00 0.00 O ATOM 208 CB VAL A 15 0.263 -3.002 -1.654 1.00 0.00 C ATOM 209 CG1 VAL A 15 -1.141 -2.628 -2.113 1.00 0.00 C ATOM 210 CG2 VAL A 15 0.399 -4.515 -1.544 1.00 0.00 C ATOM 0 H VAL A 15 2.984 -2.276 -1.312 1.00 0.00 H new ATOM 0 HA VAL A 15 1.206 -2.866 -3.595 1.00 0.00 H new ATOM 0 HB VAL A 15 0.422 -2.562 -0.670 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -1.873 -3.047 -1.423 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -1.240 -1.543 -2.133 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -1.315 -3.027 -3.112 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -0.367 -4.901 -0.871 1.00 0.00 H new ATOM 0 HG22 VAL A 15 0.276 -4.964 -2.530 1.00 0.00 H new ATOM 0 HG23 VAL A 15 1.385 -4.764 -1.153 1.00 0.00 H new ATOM 220 N ALA A 16 0.319 -0.471 -3.632 1.00 0.00 N ATOM 221 CA ALA A 16 0.070 0.951 -3.831 1.00 0.00 C ATOM 222 C ALA A 16 -0.977 1.449 -2.842 1.00 0.00 C ATOM 223 O ALA A 16 -1.912 0.723 -2.499 1.00 0.00 O ATOM 224 CB ALA A 16 -0.380 1.220 -5.260 1.00 0.00 C ATOM 0 H ALA A 16 -0.217 -1.082 -4.248 1.00 0.00 H new ATOM 0 HA ALA A 16 1.000 1.492 -3.655 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.561 2.287 -5.390 1.00 0.00 H new ATOM 0 HB2 ALA A 16 0.397 0.897 -5.953 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.298 0.669 -5.462 1.00 0.00 H new ATOM 230 N VAL A 17 -0.813 2.686 -2.382 1.00 0.00 N ATOM 231 CA VAL A 17 -1.747 3.272 -1.417 1.00 0.00 C ATOM 232 C VAL A 17 -2.488 4.484 -1.987 1.00 0.00 C ATOM 233 O VAL A 17 -1.964 5.212 -2.834 1.00 0.00 O ATOM 234 CB VAL A 17 -1.036 3.688 -0.107 1.00 0.00 C ATOM 235 CG1 VAL A 17 -0.784 2.471 0.772 1.00 0.00 C ATOM 236 CG2 VAL A 17 0.266 4.428 -0.397 1.00 0.00 C ATOM 0 H VAL A 17 -0.048 3.301 -2.658 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.473 2.489 -1.198 1.00 0.00 H new ATOM 0 HB VAL A 17 -1.692 4.372 0.431 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.283 2.782 1.689 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -1.734 1.998 1.020 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -0.154 1.760 0.237 1.00 0.00 H new ATOM 0 HG21 VAL A 17 0.743 4.707 0.543 1.00 0.00 H new ATOM 0 HG22 VAL A 17 0.934 3.780 -0.964 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.053 5.326 -0.977 1.00 0.00 H new ATOM 246 N ASP A 18 -3.714 4.685 -1.498 1.00 0.00 N ATOM 247 CA ASP A 18 -4.565 5.797 -1.919 1.00 0.00 C ATOM 248 C ASP A 18 -4.238 7.053 -1.115 1.00 0.00 C ATOM 249 O ASP A 18 -4.041 8.132 -1.677 1.00 0.00 O ATOM 250 CB ASP A 18 -6.043 5.418 -1.716 1.00 0.00 C ATOM 251 CG ASP A 18 -7.020 6.466 -2.227 1.00 0.00 C ATOM 252 OD1 ASP A 18 -7.014 7.600 -1.703 1.00 0.00 O ATOM 253 OD2 ASP A 18 -7.804 6.142 -3.144 1.00 0.00 O ATOM 0 H ASP A 18 -4.144 4.080 -0.798 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.382 6.002 -2.974 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -6.239 4.473 -2.223 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -6.224 5.253 -0.654 1.00 0.00 H new ATOM 258 N ASP A 19 -4.196 6.898 0.210 1.00 0.00 N ATOM 259 CA ASP A 19 -3.912 8.011 1.124 1.00 0.00 C ATOM 260 C ASP A 19 -2.608 8.742 0.791 1.00 0.00 C ATOM 261 O ASP A 19 -2.436 9.900 1.174 1.00 0.00 O ATOM 262 CB ASP A 19 -3.859 7.507 2.568 1.00 0.00 C ATOM 263 CG ASP A 19 -5.205 7.600 3.258 1.00 0.00 C ATOM 264 OD1 ASP A 19 -6.194 7.068 2.710 1.00 0.00 O ATOM 265 OD2 ASP A 19 -5.271 8.206 4.347 1.00 0.00 O ATOM 0 H ASP A 19 -4.356 6.006 0.678 1.00 0.00 H new ATOM 0 HA ASP A 19 -4.725 8.727 1.003 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -3.519 6.471 2.577 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -3.125 8.088 3.127 1.00 0.00 H new ATOM 270 N ASP A 20 -1.691 8.066 0.098 1.00 0.00 N ATOM 271 CA ASP A 20 -0.403 8.661 -0.263 1.00 0.00 C ATOM 272 C ASP A 20 -0.561 10.050 -0.899 1.00 0.00 C ATOM 273 O ASP A 20 0.184 10.972 -0.565 1.00 0.00 O ATOM 274 CB ASP A 20 0.368 7.727 -1.205 1.00 0.00 C ATOM 275 CG ASP A 20 1.679 7.235 -0.609 1.00 0.00 C ATOM 276 OD1 ASP A 20 1.777 7.133 0.634 1.00 0.00 O ATOM 277 OD2 ASP A 20 2.608 6.947 -1.388 1.00 0.00 O ATOM 0 H ASP A 20 -1.816 7.106 -0.225 1.00 0.00 H new ATOM 0 HA ASP A 20 0.164 8.792 0.659 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -0.258 6.869 -1.451 1.00 0.00 H new ATOM 0 HB3 ASP A 20 0.573 8.250 -2.139 1.00 0.00 H new ATOM 282 N GLY A 21 -1.528 10.200 -1.811 1.00 0.00 N ATOM 283 CA GLY A 21 -1.741 11.493 -2.455 1.00 0.00 C ATOM 284 C GLY A 21 -0.937 11.682 -3.731 1.00 0.00 C ATOM 285 O GLY A 21 -1.152 12.645 -4.471 1.00 0.00 O ATOM 0 H GLY A 21 -2.160 9.459 -2.112 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -2.801 11.604 -2.684 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -1.482 12.285 -1.753 1.00 0.00 H new ATOM 289 N THR A 22 -0.002 10.776 -3.976 1.00 0.00 N ATOM 290 CA THR A 22 0.861 10.843 -5.157 1.00 0.00 C ATOM 291 C THR A 22 0.203 10.168 -6.371 1.00 0.00 C ATOM 292 O THR A 22 -0.919 9.666 -6.283 1.00 0.00 O ATOM 293 CB THR A 22 2.225 10.196 -4.865 1.00 0.00 C ATOM 294 OG1 THR A 22 2.489 10.160 -3.471 1.00 0.00 O ATOM 295 CG2 THR A 22 3.384 10.916 -5.523 1.00 0.00 C ATOM 0 H THR A 22 0.183 9.977 -3.369 1.00 0.00 H new ATOM 0 HA THR A 22 1.013 11.895 -5.397 1.00 0.00 H new ATOM 0 HB THR A 22 2.151 9.190 -5.278 1.00 0.00 H new ATOM 0 HG1 THR A 22 3.456 10.211 -3.320 1.00 0.00 H new ATOM 0 HG21 THR A 22 4.316 10.407 -5.276 1.00 0.00 H new ATOM 0 HG22 THR A 22 3.246 10.916 -6.604 1.00 0.00 H new ATOM 0 HG23 THR A 22 3.425 11.944 -5.163 1.00 0.00 H new ATOM 303 N TYR A 23 0.908 10.178 -7.510 1.00 0.00 N ATOM 304 CA TYR A 23 0.400 9.587 -8.756 1.00 0.00 C ATOM 305 C TYR A 23 0.014 8.117 -8.573 1.00 0.00 C ATOM 306 O TYR A 23 -0.915 7.631 -9.222 1.00 0.00 O ATOM 307 CB TYR A 23 1.442 9.715 -9.874 1.00 0.00 C ATOM 308 CG TYR A 23 1.061 10.714 -10.947 1.00 0.00 C ATOM 309 CD1 TYR A 23 0.106 10.401 -11.907 1.00 0.00 C ATOM 310 CD2 TYR A 23 1.659 11.968 -11.001 1.00 0.00 C ATOM 311 CE1 TYR A 23 -0.244 11.310 -12.888 1.00 0.00 C ATOM 312 CE2 TYR A 23 1.313 12.881 -11.978 1.00 0.00 C ATOM 313 CZ TYR A 23 0.363 12.547 -12.920 1.00 0.00 C ATOM 314 OH TYR A 23 0.014 13.455 -13.894 1.00 0.00 O ATOM 0 H TYR A 23 1.837 10.591 -7.594 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.498 10.139 -9.033 1.00 0.00 H new ATOM 0 HB2 TYR A 23 2.396 10.010 -9.438 1.00 0.00 H new ATOM 0 HB3 TYR A 23 1.590 8.738 -10.335 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -0.370 9.432 -11.886 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.406 12.232 -10.267 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -0.989 11.052 -13.626 1.00 0.00 H new ATOM 0 HE2 TYR A 23 1.784 13.852 -12.004 1.00 0.00 H new ATOM 0 HH TYR A 23 0.533 14.278 -13.775 1.00 0.00 H new ATOM 324 N ALA A 24 0.722 7.414 -7.686 1.00 0.00 N ATOM 325 CA ALA A 24 0.436 6.003 -7.420 1.00 0.00 C ATOM 326 C ALA A 24 -1.025 5.807 -7.009 1.00 0.00 C ATOM 327 O ALA A 24 -1.643 4.802 -7.357 1.00 0.00 O ATOM 328 CB ALA A 24 1.357 5.463 -6.339 1.00 0.00 C ATOM 0 H ALA A 24 1.495 7.797 -7.142 1.00 0.00 H new ATOM 0 HA ALA A 24 0.613 5.449 -8.342 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.128 4.413 -6.157 1.00 0.00 H new ATOM 0 HB2 ALA A 24 2.393 5.557 -6.664 1.00 0.00 H new ATOM 0 HB3 ALA A 24 1.212 6.031 -5.420 1.00 0.00 H new ATOM 334 N ASP A 25 -1.575 6.777 -6.277 1.00 0.00 N ATOM 335 CA ASP A 25 -2.965 6.713 -5.835 1.00 0.00 C ATOM 336 C ASP A 25 -3.915 6.720 -7.038 1.00 0.00 C ATOM 337 O ASP A 25 -4.857 5.928 -7.097 1.00 0.00 O ATOM 338 CB ASP A 25 -3.266 7.892 -4.898 1.00 0.00 C ATOM 339 CG ASP A 25 -4.746 8.069 -4.592 1.00 0.00 C ATOM 340 OD1 ASP A 25 -5.491 7.071 -4.635 1.00 0.00 O ATOM 341 OD2 ASP A 25 -5.158 9.211 -4.305 1.00 0.00 O ATOM 0 H ASP A 25 -1.077 7.616 -5.979 1.00 0.00 H new ATOM 0 HA ASP A 25 -3.121 5.782 -5.290 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -2.726 7.748 -3.962 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -2.885 8.809 -5.348 1.00 0.00 H new ATOM 346 N LEU A 26 -3.649 7.606 -8.004 1.00 0.00 N ATOM 347 CA LEU A 26 -4.471 7.706 -9.214 1.00 0.00 C ATOM 348 C LEU A 26 -4.492 6.378 -9.972 1.00 0.00 C ATOM 349 O LEU A 26 -5.557 5.894 -10.365 1.00 0.00 O ATOM 350 CB LEU A 26 -3.945 8.821 -10.131 1.00 0.00 C ATOM 351 CG LEU A 26 -4.995 9.496 -11.024 1.00 0.00 C ATOM 352 CD1 LEU A 26 -5.708 8.474 -11.900 1.00 0.00 C ATOM 353 CD2 LEU A 26 -5.996 10.272 -10.179 1.00 0.00 C ATOM 0 H LEU A 26 -2.870 8.264 -7.971 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.489 7.947 -8.908 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.476 9.585 -9.511 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.165 8.405 -10.769 1.00 0.00 H new ATOM 0 HG LEU A 26 -4.480 10.198 -11.680 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -6.446 8.980 -12.522 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.981 7.970 -12.537 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -6.208 7.739 -11.269 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -6.733 10.744 -10.829 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -6.500 9.590 -9.494 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -5.473 11.039 -9.608 1.00 0.00 H new ATOM 365 N VAL A 27 -3.311 5.789 -10.164 1.00 0.00 N ATOM 366 CA VAL A 27 -3.198 4.509 -10.865 1.00 0.00 C ATOM 367 C VAL A 27 -3.745 3.364 -10.010 1.00 0.00 C ATOM 368 O VAL A 27 -4.313 2.404 -10.536 1.00 0.00 O ATOM 369 CB VAL A 27 -1.739 4.208 -11.282 1.00 0.00 C ATOM 370 CG1 VAL A 27 -0.828 4.095 -10.068 1.00 0.00 C ATOM 371 CG2 VAL A 27 -1.672 2.943 -12.128 1.00 0.00 C ATOM 0 H VAL A 27 -2.423 6.176 -9.846 1.00 0.00 H new ATOM 0 HA VAL A 27 -3.798 4.590 -11.771 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.385 5.044 -11.885 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.190 3.883 -10.395 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.843 5.033 -9.513 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.178 3.288 -9.425 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.637 2.749 -12.411 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -2.055 2.100 -11.553 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -2.275 3.074 -13.026 1.00 0.00 H new ATOM 381 N ARG A 28 -3.577 3.481 -8.691 1.00 0.00 N ATOM 382 CA ARG A 28 -4.061 2.469 -7.753 1.00 0.00 C ATOM 383 C ARG A 28 -5.574 2.284 -7.891 1.00 0.00 C ATOM 384 O ARG A 28 -6.072 1.158 -7.862 1.00 0.00 O ATOM 385 CB ARG A 28 -3.707 2.868 -6.314 1.00 0.00 C ATOM 386 CG ARG A 28 -4.321 1.965 -5.253 1.00 0.00 C ATOM 387 CD ARG A 28 -5.539 2.615 -4.612 1.00 0.00 C ATOM 388 NE ARG A 28 -5.860 2.028 -3.309 1.00 0.00 N ATOM 389 CZ ARG A 28 -7.044 2.158 -2.701 1.00 0.00 C ATOM 390 NH1 ARG A 28 -8.018 2.873 -3.260 1.00 0.00 N ATOM 391 NH2 ARG A 28 -7.253 1.577 -1.524 1.00 0.00 N ATOM 0 H ARG A 28 -3.107 4.271 -8.248 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.575 1.522 -7.988 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -2.623 2.859 -6.201 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -4.037 3.892 -6.140 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -4.608 1.014 -5.703 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -3.578 1.744 -4.486 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -5.357 3.683 -4.492 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -6.396 2.510 -5.277 1.00 0.00 H new ATOM 0 HE ARG A 28 -5.136 1.487 -2.836 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -7.865 3.328 -4.160 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -8.918 2.966 -2.788 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -6.511 1.032 -1.085 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -8.156 1.676 -1.060 1.00 0.00 H new ATOM 405 N ALA A 29 -6.296 3.397 -8.049 1.00 0.00 N ATOM 406 CA ALA A 29 -7.753 3.359 -8.201 1.00 0.00 C ATOM 407 C ALA A 29 -8.164 2.639 -9.485 1.00 0.00 C ATOM 408 O ALA A 29 -9.264 2.090 -9.567 1.00 0.00 O ATOM 409 CB ALA A 29 -8.334 4.768 -8.176 1.00 0.00 C ATOM 0 H ALA A 29 -5.896 4.335 -8.075 1.00 0.00 H new ATOM 0 HA ALA A 29 -8.156 2.798 -7.358 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -9.417 4.717 -8.290 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -8.091 5.245 -7.226 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -7.910 5.351 -8.993 1.00 0.00 H new ATOM 415 N VAL A 30 -7.273 2.629 -10.481 1.00 0.00 N ATOM 416 CA VAL A 30 -7.555 1.955 -11.747 1.00 0.00 C ATOM 417 C VAL A 30 -7.296 0.443 -11.635 1.00 0.00 C ATOM 418 O VAL A 30 -7.451 -0.291 -12.611 1.00 0.00 O ATOM 419 CB VAL A 30 -6.702 2.537 -12.900 1.00 0.00 C ATOM 420 CG1 VAL A 30 -7.241 2.088 -14.253 1.00 0.00 C ATOM 421 CG2 VAL A 30 -6.652 4.058 -12.820 1.00 0.00 C ATOM 0 H VAL A 30 -6.358 3.077 -10.434 1.00 0.00 H new ATOM 0 HA VAL A 30 -8.608 2.123 -11.971 1.00 0.00 H new ATOM 0 HB VAL A 30 -5.686 2.156 -12.795 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -6.626 2.509 -15.048 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -7.215 1.000 -14.312 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -8.268 2.433 -14.368 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -6.047 4.446 -13.640 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -7.663 4.460 -12.893 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -6.210 4.358 -11.870 1.00 0.00 H new ATOM 431 N ASP A 31 -6.917 -0.016 -10.431 1.00 0.00 N ATOM 432 CA ASP A 31 -6.654 -1.430 -10.180 1.00 0.00 C ATOM 433 C ASP A 31 -5.662 -2.006 -11.191 1.00 0.00 C ATOM 434 O ASP A 31 -6.013 -2.852 -12.018 1.00 0.00 O ATOM 435 CB ASP A 31 -7.966 -2.220 -10.192 1.00 0.00 C ATOM 436 CG ASP A 31 -7.821 -3.594 -9.563 1.00 0.00 C ATOM 437 OD1 ASP A 31 -7.497 -3.664 -8.359 1.00 0.00 O ATOM 438 OD2 ASP A 31 -8.030 -4.598 -10.275 1.00 0.00 O ATOM 0 H ASP A 31 -6.787 0.582 -9.615 1.00 0.00 H new ATOM 0 HA ASP A 31 -6.199 -1.519 -9.194 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -8.731 -1.657 -9.656 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -8.312 -2.329 -11.220 1.00 0.00 H new ATOM 443 N LEU A 32 -4.416 -1.543 -11.114 1.00 0.00 N ATOM 444 CA LEU A 32 -3.364 -2.010 -12.015 1.00 0.00 C ATOM 445 C LEU A 32 -2.385 -2.937 -11.288 1.00 0.00 C ATOM 446 O LEU A 32 -1.202 -2.999 -11.633 1.00 0.00 O ATOM 447 CB LEU A 32 -2.614 -0.816 -12.616 1.00 0.00 C ATOM 448 CG LEU A 32 -3.067 -0.404 -14.019 1.00 0.00 C ATOM 449 CD1 LEU A 32 -4.404 0.321 -13.962 1.00 0.00 C ATOM 450 CD2 LEU A 32 -2.011 0.468 -14.681 1.00 0.00 C ATOM 0 H LEU A 32 -4.110 -0.845 -10.437 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.834 -2.577 -12.819 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -2.728 0.038 -11.949 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -1.551 -1.054 -12.650 1.00 0.00 H new ATOM 0 HG LEU A 32 -3.196 -1.305 -14.618 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -4.707 0.605 -14.970 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -5.157 -0.337 -13.528 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -4.307 1.216 -13.347 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -2.347 0.753 -15.678 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -1.851 1.364 -14.082 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -1.077 -0.088 -14.758 1.00 0.00 H new ATOM 462 N SER A 33 -2.884 -3.663 -10.285 1.00 0.00 N ATOM 463 CA SER A 33 -2.055 -4.588 -9.521 1.00 0.00 C ATOM 464 C SER A 33 -2.467 -6.031 -9.800 1.00 0.00 C ATOM 465 O SER A 33 -3.619 -6.401 -9.580 1.00 0.00 O ATOM 466 CB SER A 33 -2.168 -4.292 -8.022 1.00 0.00 C ATOM 467 OG SER A 33 -1.105 -4.892 -7.299 1.00 0.00 O ATOM 0 H SER A 33 -3.858 -3.626 -9.986 1.00 0.00 H new ATOM 0 HA SER A 33 -1.018 -4.454 -9.830 1.00 0.00 H new ATOM 0 HB2 SER A 33 -2.159 -3.214 -7.860 1.00 0.00 H new ATOM 0 HB3 SER A 33 -3.122 -4.663 -7.646 1.00 0.00 H new ATOM 0 HG SER A 33 -1.200 -4.686 -6.346 1.00 0.00 H new ATOM 473 N PRO A 34 -1.530 -6.872 -10.288 1.00 0.00 N ATOM 474 CA PRO A 34 -1.811 -8.283 -10.592 1.00 0.00 C ATOM 475 C PRO A 34 -2.363 -9.045 -9.385 1.00 0.00 C ATOM 476 O PRO A 34 -3.178 -9.956 -9.538 1.00 0.00 O ATOM 477 CB PRO A 34 -0.444 -8.845 -11.000 1.00 0.00 C ATOM 478 CG PRO A 34 0.344 -7.659 -11.434 1.00 0.00 C ATOM 479 CD PRO A 34 -0.129 -6.516 -10.581 1.00 0.00 C ATOM 0 HA PRO A 34 -2.575 -8.384 -11.363 1.00 0.00 H new ATOM 0 HB2 PRO A 34 0.038 -9.356 -10.166 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -0.540 -9.572 -11.807 1.00 0.00 H new ATOM 0 HG2 PRO A 34 1.412 -7.830 -11.301 1.00 0.00 H new ATOM 0 HG3 PRO A 34 0.184 -7.449 -12.492 1.00 0.00 H new ATOM 0 HD2 PRO A 34 0.462 -6.422 -9.670 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -0.057 -5.564 -11.107 1.00 0.00 H new ATOM 487 N HIS A 35 -1.917 -8.662 -8.187 1.00 0.00 N ATOM 488 CA HIS A 35 -2.368 -9.305 -6.952 1.00 0.00 C ATOM 489 C HIS A 35 -3.741 -8.779 -6.526 1.00 0.00 C ATOM 490 O HIS A 35 -4.595 -9.549 -6.083 1.00 0.00 O ATOM 491 CB HIS A 35 -1.353 -9.075 -5.825 1.00 0.00 C ATOM 492 CG HIS A 35 -0.056 -9.801 -6.021 1.00 0.00 C ATOM 493 ND1 HIS A 35 0.577 -10.499 -5.013 1.00 0.00 N ATOM 494 CD2 HIS A 35 0.728 -9.936 -7.117 1.00 0.00 C ATOM 495 CE1 HIS A 35 1.694 -11.029 -5.481 1.00 0.00 C ATOM 496 NE2 HIS A 35 1.807 -10.702 -6.755 1.00 0.00 N ATOM 0 H HIS A 35 -1.243 -7.909 -8.046 1.00 0.00 H new ATOM 0 HA HIS A 35 -2.452 -10.374 -7.146 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.152 -8.007 -5.742 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.796 -9.390 -4.880 1.00 0.00 H new ATOM 0 HD2 HIS A 35 0.539 -9.518 -8.095 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.394 -11.627 -4.917 1.00 0.00 H new ATOM 0 HE2 HIS A 35 2.573 -10.975 -7.371 1.00 0.00 H new ATOM 505 N GLU A 36 -3.940 -7.463 -6.658 1.00 0.00 N ATOM 506 CA GLU A 36 -5.201 -6.818 -6.285 1.00 0.00 C ATOM 507 C GLU A 36 -5.497 -7.033 -4.803 1.00 0.00 C ATOM 508 O GLU A 36 -6.250 -7.934 -4.434 1.00 0.00 O ATOM 509 CB GLU A 36 -6.366 -7.350 -7.135 1.00 0.00 C ATOM 510 CG GLU A 36 -6.040 -7.498 -8.613 1.00 0.00 C ATOM 511 CD GLU A 36 -7.067 -8.327 -9.363 1.00 0.00 C ATOM 512 OE1 GLU A 36 -7.302 -9.488 -8.963 1.00 0.00 O ATOM 513 OE2 GLU A 36 -7.630 -7.818 -10.354 1.00 0.00 O ATOM 0 H GLU A 36 -3.237 -6.821 -7.023 1.00 0.00 H new ATOM 0 HA GLU A 36 -5.096 -5.749 -6.473 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -6.674 -8.319 -6.743 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -7.217 -6.677 -7.027 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -5.977 -6.509 -9.067 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -5.059 -7.961 -8.719 1.00 0.00 H new ATOM 520 N VAL A 37 -4.891 -6.206 -3.954 1.00 0.00 N ATOM 521 CA VAL A 37 -5.084 -6.320 -2.511 1.00 0.00 C ATOM 522 C VAL A 37 -5.598 -5.012 -1.909 1.00 0.00 C ATOM 523 O VAL A 37 -5.298 -3.926 -2.410 1.00 0.00 O ATOM 524 CB VAL A 37 -3.776 -6.730 -1.803 1.00 0.00 C ATOM 525 CG1 VAL A 37 -3.393 -8.156 -2.170 1.00 0.00 C ATOM 526 CG2 VAL A 37 -2.649 -5.767 -2.150 1.00 0.00 C ATOM 0 H VAL A 37 -4.265 -5.453 -4.239 1.00 0.00 H new ATOM 0 HA VAL A 37 -5.833 -7.097 -2.353 1.00 0.00 H new ATOM 0 HB VAL A 37 -3.943 -6.685 -0.727 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -2.468 -8.427 -1.661 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -4.188 -8.836 -1.864 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -3.248 -8.228 -3.248 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -1.737 -6.076 -1.640 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -2.483 -5.775 -3.227 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -2.920 -4.760 -1.832 1.00 0.00 H new ATOM 536 N THR A 38 -6.375 -5.128 -0.830 1.00 0.00 N ATOM 537 CA THR A 38 -6.937 -3.958 -0.154 1.00 0.00 C ATOM 538 C THR A 38 -5.948 -3.391 0.861 1.00 0.00 C ATOM 539 O THR A 38 -5.576 -4.064 1.825 1.00 0.00 O ATOM 540 CB THR A 38 -8.256 -4.315 0.544 1.00 0.00 C ATOM 541 OG1 THR A 38 -9.024 -5.210 -0.245 1.00 0.00 O ATOM 542 CG2 THR A 38 -9.120 -3.106 0.842 1.00 0.00 C ATOM 0 H THR A 38 -6.629 -6.020 -0.406 1.00 0.00 H new ATOM 0 HA THR A 38 -7.135 -3.199 -0.910 1.00 0.00 H new ATOM 0 HB THR A 38 -7.965 -4.778 1.487 1.00 0.00 H new ATOM 0 HG1 THR A 38 -9.859 -5.424 0.222 1.00 0.00 H new ATOM 0 HG21 THR A 38 -10.037 -3.427 1.335 1.00 0.00 H new ATOM 0 HG22 THR A 38 -8.577 -2.423 1.495 1.00 0.00 H new ATOM 0 HG23 THR A 38 -9.368 -2.598 -0.090 1.00 0.00 H new ATOM 550 N VAL A 39 -5.529 -2.149 0.636 1.00 0.00 N ATOM 551 CA VAL A 39 -4.585 -1.483 1.525 1.00 0.00 C ATOM 552 C VAL A 39 -5.271 -0.371 2.320 1.00 0.00 C ATOM 553 O VAL A 39 -6.037 0.422 1.766 1.00 0.00 O ATOM 554 CB VAL A 39 -3.386 -0.903 0.739 1.00 0.00 C ATOM 555 CG1 VAL A 39 -3.841 0.147 -0.266 1.00 0.00 C ATOM 556 CG2 VAL A 39 -2.343 -0.328 1.688 1.00 0.00 C ATOM 0 H VAL A 39 -5.830 -1.583 -0.157 1.00 0.00 H new ATOM 0 HA VAL A 39 -4.212 -2.234 2.221 1.00 0.00 H new ATOM 0 HB VAL A 39 -2.927 -1.720 0.182 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -2.976 0.536 -0.803 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -4.535 -0.305 -0.975 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -4.338 0.962 0.260 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -1.509 0.074 1.112 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -2.791 0.469 2.282 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -1.981 -1.114 2.350 1.00 0.00 H new ATOM 566 N LEU A 40 -4.991 -0.325 3.622 1.00 0.00 N ATOM 567 CA LEU A 40 -5.576 0.683 4.501 1.00 0.00 C ATOM 568 C LEU A 40 -4.487 1.494 5.199 1.00 0.00 C ATOM 569 O LEU A 40 -3.453 0.950 5.590 1.00 0.00 O ATOM 570 CB LEU A 40 -6.485 0.022 5.543 1.00 0.00 C ATOM 571 CG LEU A 40 -5.836 -1.106 6.355 1.00 0.00 C ATOM 572 CD1 LEU A 40 -6.482 -1.221 7.728 1.00 0.00 C ATOM 573 CD2 LEU A 40 -5.933 -2.428 5.605 1.00 0.00 C ATOM 0 H LEU A 40 -4.361 -0.976 4.091 1.00 0.00 H new ATOM 0 HA LEU A 40 -6.172 1.359 3.889 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -6.837 0.789 6.233 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -7.363 -0.377 5.035 1.00 0.00 H new ATOM 0 HG LEU A 40 -4.782 -0.865 6.493 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -6.007 -2.027 8.287 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -6.358 -0.282 8.268 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -7.544 -1.436 7.613 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -5.467 -3.217 6.196 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -6.981 -2.673 5.434 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -5.420 -2.341 4.647 1.00 0.00 H new ATOM 585 N VAL A 41 -4.730 2.796 5.354 1.00 0.00 N ATOM 586 CA VAL A 41 -3.775 3.690 6.008 1.00 0.00 C ATOM 587 C VAL A 41 -4.418 4.415 7.187 1.00 0.00 C ATOM 588 O VAL A 41 -5.503 4.988 7.062 1.00 0.00 O ATOM 589 CB VAL A 41 -3.213 4.743 5.025 1.00 0.00 C ATOM 590 CG1 VAL A 41 -2.063 5.513 5.658 1.00 0.00 C ATOM 591 CG2 VAL A 41 -2.767 4.090 3.722 1.00 0.00 C ATOM 0 H VAL A 41 -5.583 3.256 5.034 1.00 0.00 H new ATOM 0 HA VAL A 41 -2.958 3.064 6.365 1.00 0.00 H new ATOM 0 HB VAL A 41 -4.012 5.447 4.795 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.683 6.248 4.949 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.416 6.023 6.555 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -1.265 4.820 5.925 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -2.376 4.852 3.048 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -1.989 3.356 3.931 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -3.617 3.594 3.254 1.00 0.00 H new ATOM 759 N GLU A 53 6.079 11.883 0.307 1.00 0.00 N ATOM 760 CA GLU A 53 4.809 11.518 0.941 1.00 0.00 C ATOM 761 C GLU A 53 4.548 10.017 0.833 1.00 0.00 C ATOM 762 O GLU A 53 3.828 9.559 -0.058 1.00 0.00 O ATOM 763 CB GLU A 53 3.642 12.307 0.325 1.00 0.00 C ATOM 764 CG GLU A 53 3.647 12.331 -1.199 1.00 0.00 C ATOM 765 CD GLU A 53 3.930 13.710 -1.770 1.00 0.00 C ATOM 766 OE1 GLU A 53 4.960 14.312 -1.393 1.00 0.00 O ATOM 767 OE2 GLU A 53 3.126 14.184 -2.599 1.00 0.00 O ATOM 0 HA GLU A 53 4.883 11.776 1.997 1.00 0.00 H new ATOM 0 HB2 GLU A 53 2.703 11.874 0.668 1.00 0.00 H new ATOM 0 HB3 GLU A 53 3.674 13.332 0.695 1.00 0.00 H new ATOM 0 HG2 GLU A 53 4.398 11.631 -1.565 1.00 0.00 H new ATOM 0 HG3 GLU A 53 2.681 11.983 -1.566 1.00 0.00 H new ATOM 774 N VAL A 54 5.146 9.259 1.750 1.00 0.00 N ATOM 775 CA VAL A 54 4.990 7.807 1.776 1.00 0.00 C ATOM 776 C VAL A 54 4.400 7.342 3.108 1.00 0.00 C ATOM 777 O VAL A 54 4.444 8.067 4.106 1.00 0.00 O ATOM 778 CB VAL A 54 6.340 7.091 1.548 1.00 0.00 C ATOM 779 CG1 VAL A 54 6.779 7.229 0.098 1.00 0.00 C ATOM 780 CG2 VAL A 54 7.409 7.634 2.493 1.00 0.00 C ATOM 0 H VAL A 54 5.746 9.629 2.488 1.00 0.00 H new ATOM 0 HA VAL A 54 4.308 7.547 0.967 1.00 0.00 H new ATOM 0 HB VAL A 54 6.206 6.031 1.765 1.00 0.00 H new ATOM 0 HG11 VAL A 54 7.732 6.719 -0.044 1.00 0.00 H new ATOM 0 HG12 VAL A 54 6.028 6.783 -0.554 1.00 0.00 H new ATOM 0 HG13 VAL A 54 6.893 8.285 -0.149 1.00 0.00 H new ATOM 0 HG21 VAL A 54 8.351 7.115 2.314 1.00 0.00 H new ATOM 0 HG22 VAL A 54 7.543 8.701 2.316 1.00 0.00 H new ATOM 0 HG23 VAL A 54 7.097 7.474 3.525 1.00 0.00 H new ATOM 790 N ASP A 55 3.858 6.124 3.116 1.00 0.00 N ATOM 791 CA ASP A 55 3.263 5.550 4.321 1.00 0.00 C ATOM 792 C ASP A 55 3.390 4.026 4.326 1.00 0.00 C ATOM 793 O ASP A 55 3.083 3.372 3.328 1.00 0.00 O ATOM 794 CB ASP A 55 1.786 5.947 4.423 1.00 0.00 C ATOM 795 CG ASP A 55 1.231 5.766 5.824 1.00 0.00 C ATOM 796 OD1 ASP A 55 1.027 4.605 6.237 1.00 0.00 O ATOM 797 OD2 ASP A 55 1.000 6.785 6.507 1.00 0.00 O ATOM 0 H ASP A 55 3.819 5.515 2.299 1.00 0.00 H new ATOM 0 HA ASP A 55 3.803 5.943 5.182 1.00 0.00 H new ATOM 0 HB2 ASP A 55 1.671 6.988 4.122 1.00 0.00 H new ATOM 0 HB3 ASP A 55 1.203 5.347 3.724 1.00 0.00 H new ATOM 802 N ARG A 56 3.816 3.460 5.456 1.00 0.00 N ATOM 803 CA ARG A 56 3.950 2.010 5.576 1.00 0.00 C ATOM 804 C ARG A 56 2.683 1.423 6.192 1.00 0.00 C ATOM 805 O ARG A 56 2.260 1.834 7.274 1.00 0.00 O ATOM 806 CB ARG A 56 5.161 1.641 6.440 1.00 0.00 C ATOM 807 CG ARG A 56 5.282 0.146 6.711 1.00 0.00 C ATOM 808 CD ARG A 56 6.369 -0.155 7.733 1.00 0.00 C ATOM 809 NE ARG A 56 7.680 -0.347 7.108 1.00 0.00 N ATOM 810 CZ ARG A 56 8.842 -0.244 7.760 1.00 0.00 C ATOM 811 NH1 ARG A 56 8.867 0.045 9.058 1.00 0.00 N ATOM 812 NH2 ARG A 56 9.986 -0.435 7.110 1.00 0.00 N ATOM 0 H ARG A 56 4.072 3.980 6.295 1.00 0.00 H new ATOM 0 HA ARG A 56 4.098 1.596 4.579 1.00 0.00 H new ATOM 0 HB2 ARG A 56 6.069 1.987 5.946 1.00 0.00 H new ATOM 0 HB3 ARG A 56 5.094 2.170 7.391 1.00 0.00 H new ATOM 0 HG2 ARG A 56 4.327 -0.237 7.072 1.00 0.00 H new ATOM 0 HG3 ARG A 56 5.503 -0.376 5.780 1.00 0.00 H new ATOM 0 HD2 ARG A 56 6.427 0.664 8.450 1.00 0.00 H new ATOM 0 HD3 ARG A 56 6.101 -1.051 8.293 1.00 0.00 H new ATOM 0 HE ARG A 56 7.708 -0.573 6.114 1.00 0.00 H new ATOM 0 HH11 ARG A 56 7.994 0.190 9.565 1.00 0.00 H new ATOM 0 HH12 ARG A 56 9.759 0.121 9.546 1.00 0.00 H new ATOM 0 HH21 ARG A 56 9.976 -0.660 6.115 1.00 0.00 H new ATOM 0 HH22 ARG A 56 10.874 -0.357 7.606 1.00 0.00 H new ATOM 826 N VAL A 57 2.082 0.466 5.490 1.00 0.00 N ATOM 827 CA VAL A 57 0.854 -0.179 5.953 1.00 0.00 C ATOM 828 C VAL A 57 0.905 -1.692 5.736 1.00 0.00 C ATOM 829 O VAL A 57 1.780 -2.193 5.035 1.00 0.00 O ATOM 830 CB VAL A 57 -0.384 0.399 5.233 1.00 0.00 C ATOM 831 CG1 VAL A 57 -0.692 1.800 5.742 1.00 0.00 C ATOM 832 CG2 VAL A 57 -0.179 0.407 3.724 1.00 0.00 C ATOM 0 H VAL A 57 2.426 0.118 4.595 1.00 0.00 H new ATOM 0 HA VAL A 57 0.771 0.022 7.021 1.00 0.00 H new ATOM 0 HB VAL A 57 -1.237 -0.242 5.454 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -1.567 2.191 5.223 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -0.891 1.762 6.813 1.00 0.00 H new ATOM 0 HG13 VAL A 57 0.162 2.451 5.555 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -1.064 0.818 3.239 1.00 0.00 H new ATOM 0 HG22 VAL A 57 0.688 1.020 3.478 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -0.014 -0.612 3.374 1.00 0.00 H new ATOM 842 N LYS A 58 -0.038 -2.415 6.340 1.00 0.00 N ATOM 843 CA LYS A 58 -0.097 -3.871 6.198 1.00 0.00 C ATOM 844 C LYS A 58 -1.213 -4.271 5.235 1.00 0.00 C ATOM 845 O LYS A 58 -2.333 -3.761 5.322 1.00 0.00 O ATOM 846 CB LYS A 58 -0.305 -4.554 7.555 1.00 0.00 C ATOM 847 CG LYS A 58 -1.223 -3.792 8.501 1.00 0.00 C ATOM 848 CD LYS A 58 -1.333 -4.485 9.852 1.00 0.00 C ATOM 849 CE LYS A 58 0.039 -4.735 10.465 1.00 0.00 C ATOM 850 NZ LYS A 58 0.020 -4.629 11.952 1.00 0.00 N ATOM 0 H LYS A 58 -0.769 -2.019 6.930 1.00 0.00 H new ATOM 0 HA LYS A 58 0.858 -4.203 5.792 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -0.717 -5.549 7.389 1.00 0.00 H new ATOM 0 HB3 LYS A 58 0.664 -4.687 8.035 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -0.844 -2.780 8.640 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -2.214 -3.703 8.055 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -1.929 -3.873 10.529 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -1.858 -5.433 9.734 1.00 0.00 H new ATOM 0 HE2 LYS A 58 0.388 -5.727 10.178 1.00 0.00 H new ATOM 0 HE3 LYS A 58 0.752 -4.017 10.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 0.974 -4.807 12.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -0.288 -3.675 12.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -0.640 -5.332 12.342 1.00 0.00 H new ATOM 864 N VAL A 59 -0.896 -5.177 4.311 1.00 0.00 N ATOM 865 CA VAL A 59 -1.864 -5.639 3.320 1.00 0.00 C ATOM 866 C VAL A 59 -1.925 -7.165 3.268 1.00 0.00 C ATOM 867 O VAL A 59 -0.901 -7.842 3.384 1.00 0.00 O ATOM 868 CB VAL A 59 -1.527 -5.109 1.911 1.00 0.00 C ATOM 869 CG1 VAL A 59 -2.643 -5.436 0.931 1.00 0.00 C ATOM 870 CG2 VAL A 59 -1.268 -3.609 1.940 1.00 0.00 C ATOM 0 H VAL A 59 0.026 -5.606 4.229 1.00 0.00 H new ATOM 0 HA VAL A 59 -2.833 -5.249 3.630 1.00 0.00 H new ATOM 0 HB VAL A 59 -0.616 -5.606 1.576 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -2.384 -5.053 -0.056 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -2.775 -6.517 0.878 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -3.570 -4.973 1.268 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -1.033 -3.261 0.934 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -2.157 -3.093 2.304 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -0.429 -3.397 2.603 1.00 0.00 H new ATOM 880 N LEU A 60 -3.133 -7.697 3.081 1.00 0.00 N ATOM 881 CA LEU A 60 -3.335 -9.140 2.999 1.00 0.00 C ATOM 882 C LEU A 60 -3.486 -9.579 1.542 1.00 0.00 C ATOM 883 O LEU A 60 -4.318 -9.041 0.808 1.00 0.00 O ATOM 884 CB LEU A 60 -4.571 -9.550 3.803 1.00 0.00 C ATOM 885 CG LEU A 60 -4.297 -9.927 5.262 1.00 0.00 C ATOM 886 CD1 LEU A 60 -5.386 -9.378 6.173 1.00 0.00 C ATOM 887 CD2 LEU A 60 -4.188 -11.438 5.410 1.00 0.00 C ATOM 0 H LEU A 60 -3.987 -7.147 2.984 1.00 0.00 H new ATOM 0 HA LEU A 60 -2.460 -9.634 3.422 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -5.287 -8.729 3.784 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -5.044 -10.397 3.307 1.00 0.00 H new ATOM 0 HG LEU A 60 -3.347 -9.482 5.559 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -5.172 -9.657 7.205 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -5.416 -8.292 6.090 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -6.350 -9.792 5.878 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -3.993 -11.688 6.453 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -5.122 -11.903 5.094 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -3.371 -11.806 4.790 1.00 0.00 H new ATOM 899 N ARG A 61 -2.676 -10.558 1.131 1.00 0.00 N ATOM 900 CA ARG A 61 -2.716 -11.073 -0.240 1.00 0.00 C ATOM 901 C ARG A 61 -4.110 -11.599 -0.591 1.00 0.00 C ATOM 902 O ARG A 61 -4.715 -12.340 0.186 1.00 0.00 O ATOM 903 CB ARG A 61 -1.678 -12.186 -0.421 1.00 0.00 C ATOM 904 CG ARG A 61 -0.739 -11.962 -1.597 1.00 0.00 C ATOM 905 CD ARG A 61 0.568 -11.316 -1.157 1.00 0.00 C ATOM 906 NE ARG A 61 1.732 -12.119 -1.536 1.00 0.00 N ATOM 907 CZ ARG A 61 2.191 -13.158 -0.829 1.00 0.00 C ATOM 908 NH1 ARG A 61 1.584 -13.535 0.294 1.00 0.00 N ATOM 909 NH2 ARG A 61 3.261 -13.826 -1.251 1.00 0.00 N ATOM 0 H ARG A 61 -1.984 -11.010 1.729 1.00 0.00 H new ATOM 0 HA ARG A 61 -2.480 -10.250 -0.914 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -1.088 -12.273 0.492 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -2.196 -13.135 -0.557 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -0.529 -12.915 -2.082 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -1.227 -11.328 -2.337 1.00 0.00 H new ATOM 0 HD2 ARG A 61 0.651 -10.325 -1.603 1.00 0.00 H new ATOM 0 HD3 ARG A 61 0.559 -11.179 -0.076 1.00 0.00 H new ATOM 0 HE ARG A 61 2.225 -11.870 -2.394 1.00 0.00 H new ATOM 0 HH11 ARG A 61 0.761 -13.030 0.623 1.00 0.00 H new ATOM 0 HH12 ARG A 61 1.942 -14.329 0.826 1.00 0.00 H new ATOM 0 HH21 ARG A 61 3.730 -13.546 -2.112 1.00 0.00 H new ATOM 0 HH22 ARG A 61 3.612 -14.618 -0.713 1.00 0.00 H new