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= -1.51! (180deg=-1.73!) USER MOD Set 1.2: A 22 THR OG1 : rot 110:sc= 1.07 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.26 X(o=-0.26,f=-0.014) 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 150:sc= -1.09 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0.0375 USER MOD Single : A 35 HIS : no HD1:sc= -0.208 X(o=-0.21,f=-0.56) 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 3.078 6.912 -4.784 1.00 0.00 N ATOM 2 CA MET A 1 4.118 5.943 -5.230 1.00 0.00 C ATOM 3 C MET A 1 3.909 4.569 -4.591 1.00 0.00 C ATOM 4 O MET A 1 2.921 4.344 -3.890 1.00 0.00 O ATOM 5 CB MET A 1 5.499 6.505 -4.864 1.00 0.00 C ATOM 6 CG MET A 1 5.720 6.672 -3.369 1.00 0.00 C ATOM 7 SD MET A 1 7.390 7.225 -2.975 1.00 0.00 S ATOM 8 CE MET A 1 8.211 5.656 -2.705 1.00 0.00 C ATOM 0 H1 MET A 1 3.153 7.784 -5.345 1.00 0.00 H new ATOM 0 H2 MET A 1 2.135 6.494 -4.917 1.00 0.00 H new ATOM 0 H3 MET A 1 3.220 7.135 -3.778 1.00 0.00 H new ATOM 0 HA MET A 1 4.045 5.809 -6.309 1.00 0.00 H new ATOM 0 HB2 MET A 1 6.267 5.843 -5.263 1.00 0.00 H new ATOM 0 HB3 MET A 1 5.627 7.472 -5.351 1.00 0.00 H new ATOM 0 HG2 MET A 1 5.001 7.391 -2.977 1.00 0.00 H new ATOM 0 HG3 MET A 1 5.527 5.723 -2.868 1.00 0.00 H new ATOM 0 HE1 MET A 1 9.256 5.831 -2.451 1.00 0.00 H new ATOM 0 HE2 MET A 1 7.723 5.126 -1.887 1.00 0.00 H new ATOM 0 HE3 MET A 1 8.154 5.055 -3.612 1.00 0.00 H new ATOM 20 N ASN A 2 4.850 3.655 -4.837 1.00 0.00 N ATOM 21 CA ASN A 2 4.773 2.305 -4.287 1.00 0.00 C ATOM 22 C ASN A 2 5.349 2.267 -2.874 1.00 0.00 C ATOM 23 O ASN A 2 6.418 2.822 -2.614 1.00 0.00 O ATOM 24 CB ASN A 2 5.524 1.316 -5.185 1.00 0.00 C ATOM 25 CG ASN A 2 4.597 0.524 -6.089 1.00 0.00 C ATOM 26 OD1 ASN A 2 4.749 0.530 -7.311 1.00 0.00 O ATOM 27 ND2 ASN A 2 3.628 -0.164 -5.495 1.00 0.00 N ATOM 0 H ASN A 2 5.673 3.828 -5.414 1.00 0.00 H new ATOM 0 HA ASN A 2 3.723 2.015 -4.245 1.00 0.00 H new ATOM 0 HB2 ASN A 2 6.243 1.861 -5.797 1.00 0.00 H new ATOM 0 HB3 ASN A 2 6.094 0.626 -4.562 1.00 0.00 H new ATOM 0 HD21 ASN A 2 2.976 -0.714 -6.055 1.00 0.00 H new ATOM 0 HD22 ASN A 2 3.536 -0.143 -4.479 1.00 0.00 H new ATOM 34 N VAL A 3 4.625 1.616 -1.964 1.00 0.00 N ATOM 35 CA VAL A 3 5.051 1.510 -0.572 1.00 0.00 C ATOM 36 C VAL A 3 5.340 0.061 -0.188 1.00 0.00 C ATOM 37 O VAL A 3 4.614 -0.853 -0.582 1.00 0.00 O ATOM 38 CB VAL A 3 3.993 2.086 0.391 1.00 0.00 C ATOM 39 CG1 VAL A 3 4.494 2.043 1.827 1.00 0.00 C ATOM 40 CG2 VAL A 3 3.621 3.509 -0.006 1.00 0.00 C ATOM 0 H VAL A 3 3.739 1.154 -2.168 1.00 0.00 H new ATOM 0 HA VAL A 3 5.967 2.094 -0.482 1.00 0.00 H new ATOM 0 HB VAL A 3 3.098 1.468 0.323 1.00 0.00 H new ATOM 0 HG11 VAL A 3 3.733 2.454 2.490 1.00 0.00 H new ATOM 0 HG12 VAL A 3 4.702 1.011 2.109 1.00 0.00 H new ATOM 0 HG13 VAL A 3 5.406 2.633 1.912 1.00 0.00 H new ATOM 0 HG21 VAL A 3 2.873 3.896 0.686 1.00 0.00 H new ATOM 0 HG22 VAL A 3 4.509 4.140 0.028 1.00 0.00 H new ATOM 0 HG23 VAL A 3 3.214 3.510 -1.017 1.00 0.00 H new ATOM 50 N THR A 4 6.401 -0.139 0.593 1.00 0.00 N ATOM 51 CA THR A 4 6.777 -1.475 1.038 1.00 0.00 C ATOM 52 C THR A 4 5.832 -1.944 2.140 1.00 0.00 C ATOM 53 O THR A 4 5.722 -1.310 3.193 1.00 0.00 O ATOM 54 CB THR A 4 8.232 -1.495 1.527 1.00 0.00 C ATOM 55 OG1 THR A 4 8.671 -2.825 1.756 1.00 0.00 O ATOM 56 CG2 THR A 4 8.455 -0.710 2.804 1.00 0.00 C ATOM 0 H THR A 4 7.012 0.606 0.928 1.00 0.00 H new ATOM 0 HA THR A 4 6.696 -2.159 0.194 1.00 0.00 H new ATOM 0 HB THR A 4 8.804 -1.022 0.729 1.00 0.00 H new ATOM 0 HG1 THR A 4 9.601 -2.814 2.065 1.00 0.00 H new ATOM 0 HG21 THR A 4 9.505 -0.769 3.089 1.00 0.00 H new ATOM 0 HG22 THR A 4 8.181 0.333 2.643 1.00 0.00 H new ATOM 0 HG23 THR A 4 7.839 -1.128 3.600 1.00 0.00 H new ATOM 64 N VAL A 5 5.143 -3.048 1.884 1.00 0.00 N ATOM 65 CA VAL A 5 4.196 -3.595 2.844 1.00 0.00 C ATOM 66 C VAL A 5 4.599 -4.998 3.289 1.00 0.00 C ATOM 67 O VAL A 5 4.972 -5.840 2.469 1.00 0.00 O ATOM 68 CB VAL A 5 2.766 -3.638 2.262 1.00 0.00 C ATOM 69 CG1 VAL A 5 2.290 -2.238 1.895 1.00 0.00 C ATOM 70 CG2 VAL A 5 2.703 -4.564 1.056 1.00 0.00 C ATOM 0 H VAL A 5 5.223 -3.582 1.019 1.00 0.00 H new ATOM 0 HA VAL A 5 4.209 -2.932 3.709 1.00 0.00 H new ATOM 0 HB VAL A 5 2.099 -4.033 3.028 1.00 0.00 H new ATOM 0 HG11 VAL A 5 1.281 -2.292 1.487 1.00 0.00 H new ATOM 0 HG12 VAL A 5 2.288 -1.609 2.785 1.00 0.00 H new ATOM 0 HG13 VAL A 5 2.960 -1.810 1.150 1.00 0.00 H new ATOM 0 HG21 VAL A 5 1.687 -4.579 0.662 1.00 0.00 H new ATOM 0 HG22 VAL A 5 3.386 -4.205 0.286 1.00 0.00 H new ATOM 0 HG23 VAL A 5 2.991 -5.572 1.355 1.00 0.00 H new ATOM 80 N GLU A 6 4.512 -5.247 4.593 1.00 0.00 N ATOM 81 CA GLU A 6 4.857 -6.552 5.143 1.00 0.00 C ATOM 82 C GLU A 6 3.678 -7.512 5.015 1.00 0.00 C ATOM 83 O GLU A 6 2.621 -7.292 5.611 1.00 0.00 O ATOM 84 CB GLU A 6 5.268 -6.426 6.612 1.00 0.00 C ATOM 85 CG GLU A 6 5.968 -7.662 7.159 1.00 0.00 C ATOM 86 CD GLU A 6 5.111 -8.435 8.145 1.00 0.00 C ATOM 87 OE1 GLU A 6 4.064 -8.977 7.730 1.00 0.00 O ATOM 88 OE2 GLU A 6 5.487 -8.500 9.333 1.00 0.00 O ATOM 0 H GLU A 6 4.206 -4.564 5.286 1.00 0.00 H new ATOM 0 HA GLU A 6 5.699 -6.948 4.576 1.00 0.00 H new ATOM 0 HB2 GLU A 6 5.929 -5.566 6.723 1.00 0.00 H new ATOM 0 HB3 GLU A 6 4.381 -6.226 7.213 1.00 0.00 H new ATOM 0 HG2 GLU A 6 6.241 -8.316 6.331 1.00 0.00 H new ATOM 0 HG3 GLU A 6 6.895 -7.363 7.647 1.00 0.00 H new ATOM 95 N VAL A 7 3.866 -8.576 4.236 1.00 0.00 N ATOM 96 CA VAL A 7 2.812 -9.567 4.036 1.00 0.00 C ATOM 97 C VAL A 7 2.760 -10.553 5.199 1.00 0.00 C ATOM 98 O VAL A 7 3.766 -11.162 5.556 1.00 0.00 O ATOM 99 CB VAL A 7 2.976 -10.345 2.710 1.00 0.00 C ATOM 100 CG1 VAL A 7 2.461 -9.518 1.544 1.00 0.00 C ATOM 101 CG2 VAL A 7 4.424 -10.751 2.482 1.00 0.00 C ATOM 0 H VAL A 7 4.733 -8.773 3.736 1.00 0.00 H new ATOM 0 HA VAL A 7 1.876 -9.011 3.987 1.00 0.00 H new ATOM 0 HB VAL A 7 2.383 -11.257 2.780 1.00 0.00 H new ATOM 0 HG11 VAL A 7 2.583 -10.079 0.618 1.00 0.00 H new ATOM 0 HG12 VAL A 7 1.405 -9.293 1.695 1.00 0.00 H new ATOM 0 HG13 VAL A 7 3.025 -8.587 1.481 1.00 0.00 H new ATOM 0 HG21 VAL A 7 4.505 -11.296 1.542 1.00 0.00 H new ATOM 0 HG22 VAL A 7 5.050 -9.859 2.440 1.00 0.00 H new ATOM 0 HG23 VAL A 7 4.756 -11.389 3.301 1.00 0.00 H new ATOM 111 N VAL A 8 1.579 -10.692 5.795 1.00 0.00 N ATOM 112 CA VAL A 8 1.390 -11.594 6.933 1.00 0.00 C ATOM 113 C VAL A 8 1.719 -13.040 6.560 1.00 0.00 C ATOM 114 O VAL A 8 1.113 -13.611 5.650 1.00 0.00 O ATOM 115 CB VAL A 8 -0.055 -11.524 7.469 1.00 0.00 C ATOM 116 CG1 VAL A 8 -0.205 -12.360 8.732 1.00 0.00 C ATOM 117 CG2 VAL A 8 -0.456 -10.078 7.726 1.00 0.00 C ATOM 0 H VAL A 8 0.737 -10.192 5.510 1.00 0.00 H new ATOM 0 HA VAL A 8 2.076 -11.265 7.713 1.00 0.00 H new ATOM 0 HB VAL A 8 -0.723 -11.937 6.713 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -1.232 -12.295 9.091 1.00 0.00 H new ATOM 0 HG12 VAL A 8 0.037 -13.400 8.511 1.00 0.00 H new ATOM 0 HG13 VAL A 8 0.472 -11.985 9.499 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -1.478 -10.045 8.104 1.00 0.00 H new ATOM 0 HG22 VAL A 8 0.217 -9.639 8.462 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -0.395 -9.513 6.796 1.00 0.00 H new ATOM 127 N GLY A 9 2.691 -13.621 7.269 1.00 0.00 N ATOM 128 CA GLY A 9 3.098 -14.994 7.004 1.00 0.00 C ATOM 129 C GLY A 9 4.178 -15.105 5.933 1.00 0.00 C ATOM 130 O GLY A 9 4.810 -16.153 5.795 1.00 0.00 O ATOM 0 H GLY A 9 3.203 -13.163 8.023 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.464 -15.442 7.928 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.227 -15.571 6.693 1.00 0.00 H new ATOM 134 N GLU A 10 4.382 -14.029 5.172 1.00 0.00 N ATOM 135 CA GLU A 10 5.378 -14.001 4.106 1.00 0.00 C ATOM 136 C GLU A 10 6.408 -12.897 4.348 1.00 0.00 C ATOM 137 O GLU A 10 6.189 -12.012 5.174 1.00 0.00 O ATOM 138 CB GLU A 10 4.691 -13.806 2.751 1.00 0.00 C ATOM 139 CG GLU A 10 4.228 -15.107 2.112 1.00 0.00 C ATOM 140 CD GLU A 10 5.038 -15.483 0.884 1.00 0.00 C ATOM 141 OE1 GLU A 10 6.284 -15.387 0.937 1.00 0.00 O ATOM 142 OE2 GLU A 10 4.425 -15.876 -0.131 1.00 0.00 O ATOM 0 H GLU A 10 3.863 -13.157 5.278 1.00 0.00 H new ATOM 0 HA GLU A 10 5.904 -14.956 4.101 1.00 0.00 H new ATOM 0 HB2 GLU A 10 3.832 -13.148 2.880 1.00 0.00 H new ATOM 0 HB3 GLU A 10 5.380 -13.302 2.073 1.00 0.00 H new ATOM 0 HG2 GLU A 10 4.295 -15.910 2.846 1.00 0.00 H new ATOM 0 HG3 GLU A 10 3.178 -15.016 1.835 1.00 0.00 H new ATOM 149 N GLU A 11 7.535 -12.967 3.631 1.00 0.00 N ATOM 150 CA GLU A 11 8.610 -11.975 3.761 1.00 0.00 C ATOM 151 C GLU A 11 8.107 -10.557 3.417 1.00 0.00 C ATOM 152 O GLU A 11 6.938 -10.234 3.626 1.00 0.00 O ATOM 153 CB GLU A 11 9.788 -12.365 2.857 1.00 0.00 C ATOM 154 CG GLU A 11 11.152 -12.083 3.471 1.00 0.00 C ATOM 155 CD GLU A 11 12.260 -12.030 2.435 1.00 0.00 C ATOM 156 OE1 GLU A 11 12.533 -13.072 1.799 1.00 0.00 O ATOM 157 OE2 GLU A 11 12.854 -10.946 2.259 1.00 0.00 O ATOM 0 H GLU A 11 7.727 -13.703 2.952 1.00 0.00 H new ATOM 0 HA GLU A 11 8.945 -11.963 4.798 1.00 0.00 H new ATOM 0 HB2 GLU A 11 9.718 -13.427 2.622 1.00 0.00 H new ATOM 0 HB3 GLU A 11 9.705 -11.824 1.914 1.00 0.00 H new ATOM 0 HG2 GLU A 11 11.116 -11.135 4.007 1.00 0.00 H new ATOM 0 HG3 GLU A 11 11.383 -12.855 4.205 1.00 0.00 H new ATOM 164 N THR A 12 8.987 -9.701 2.897 1.00 0.00 N ATOM 165 CA THR A 12 8.597 -8.335 2.555 1.00 0.00 C ATOM 166 C THR A 12 8.322 -8.202 1.061 1.00 0.00 C ATOM 167 O THR A 12 9.109 -8.656 0.229 1.00 0.00 O ATOM 168 CB THR A 12 9.683 -7.338 2.976 1.00 0.00 C ATOM 169 OG1 THR A 12 10.484 -7.862 4.025 1.00 0.00 O ATOM 170 CG2 THR A 12 9.118 -6.016 3.447 1.00 0.00 C ATOM 0 H THR A 12 9.963 -9.926 2.705 1.00 0.00 H new ATOM 0 HA THR A 12 7.680 -8.107 3.098 1.00 0.00 H new ATOM 0 HB THR A 12 10.281 -7.170 2.080 1.00 0.00 H new ATOM 0 HG1 THR A 12 11.169 -7.206 4.272 1.00 0.00 H new ATOM 0 HG21 THR A 12 9.934 -5.352 3.731 1.00 0.00 H new ATOM 0 HG22 THR A 12 8.542 -5.559 2.642 1.00 0.00 H new ATOM 0 HG23 THR A 12 8.470 -6.183 4.307 1.00 0.00 H new ATOM 178 N SER A 13 7.188 -7.580 0.733 1.00 0.00 N ATOM 179 CA SER A 13 6.785 -7.384 -0.657 1.00 0.00 C ATOM 180 C SER A 13 6.410 -5.928 -0.923 1.00 0.00 C ATOM 181 O SER A 13 6.156 -5.158 0.007 1.00 0.00 O ATOM 182 CB SER A 13 5.602 -8.296 -0.998 1.00 0.00 C ATOM 183 OG SER A 13 4.540 -8.127 -0.075 1.00 0.00 O ATOM 0 H SER A 13 6.531 -7.203 1.416 1.00 0.00 H new ATOM 0 HA SER A 13 7.633 -7.640 -1.292 1.00 0.00 H new ATOM 0 HB2 SER A 13 5.249 -8.077 -2.006 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.929 -9.336 -0.994 1.00 0.00 H new ATOM 0 HG SER A 13 3.686 -8.303 -0.523 1.00 0.00 H new ATOM 189 N GLU A 14 6.376 -5.558 -2.202 1.00 0.00 N ATOM 190 CA GLU A 14 6.030 -4.200 -2.601 1.00 0.00 C ATOM 191 C GLU A 14 4.603 -4.146 -3.135 1.00 0.00 C ATOM 192 O GLU A 14 4.261 -4.844 -4.092 1.00 0.00 O ATOM 193 CB GLU A 14 7.012 -3.693 -3.659 1.00 0.00 C ATOM 194 CG GLU A 14 8.460 -3.690 -3.190 1.00 0.00 C ATOM 195 CD GLU A 14 9.455 -3.713 -4.336 1.00 0.00 C ATOM 196 OE1 GLU A 14 9.285 -4.539 -5.259 1.00 0.00 O ATOM 197 OE2 GLU A 14 10.407 -2.906 -4.309 1.00 0.00 O ATOM 0 H GLU A 14 6.585 -6.184 -2.980 1.00 0.00 H new ATOM 0 HA GLU A 14 6.095 -3.555 -1.725 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.928 -4.316 -4.550 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.730 -2.681 -3.950 1.00 0.00 H new ATOM 0 HG2 GLU A 14 8.637 -2.804 -2.580 1.00 0.00 H new ATOM 0 HG3 GLU A 14 8.631 -4.556 -2.551 1.00 0.00 H new ATOM 204 N VAL A 15 3.775 -3.317 -2.506 1.00 0.00 N ATOM 205 CA VAL A 15 2.379 -3.169 -2.907 1.00 0.00 C ATOM 206 C VAL A 15 2.012 -1.692 -3.049 1.00 0.00 C ATOM 207 O VAL A 15 2.575 -0.834 -2.368 1.00 0.00 O ATOM 208 CB VAL A 15 1.434 -3.850 -1.889 1.00 0.00 C ATOM 209 CG1 VAL A 15 -0.028 -3.594 -2.230 1.00 0.00 C ATOM 210 CG2 VAL A 15 1.712 -5.346 -1.825 1.00 0.00 C ATOM 0 H VAL A 15 4.048 -2.735 -1.714 1.00 0.00 H new ATOM 0 HA VAL A 15 2.258 -3.658 -3.874 1.00 0.00 H new ATOM 0 HB VAL A 15 1.628 -3.414 -0.909 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -0.665 -4.086 -1.495 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -0.222 -2.521 -2.218 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -0.245 -3.991 -3.222 1.00 0.00 H new ATOM 0 HG21 VAL A 15 1.039 -5.811 -1.104 1.00 0.00 H new ATOM 0 HG22 VAL A 15 1.552 -5.788 -2.808 1.00 0.00 H new ATOM 0 HG23 VAL A 15 2.744 -5.511 -1.516 1.00 0.00 H new ATOM 220 N ALA A 16 1.067 -1.401 -3.940 1.00 0.00 N ATOM 221 CA ALA A 16 0.631 -0.032 -4.170 1.00 0.00 C ATOM 222 C ALA A 16 -0.442 0.375 -3.168 1.00 0.00 C ATOM 223 O ALA A 16 -1.289 -0.435 -2.787 1.00 0.00 O ATOM 224 CB ALA A 16 0.118 0.128 -5.590 1.00 0.00 C ATOM 0 H ALA A 16 0.590 -2.097 -4.513 1.00 0.00 H new ATOM 0 HA ALA A 16 1.490 0.625 -4.032 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.204 1.157 -5.747 1.00 0.00 H new ATOM 0 HB2 ALA A 16 0.914 -0.114 -6.294 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.725 -0.545 -5.750 1.00 0.00 H new ATOM 230 N VAL A 17 -0.396 1.635 -2.745 1.00 0.00 N ATOM 231 CA VAL A 17 -1.364 2.157 -1.778 1.00 0.00 C ATOM 232 C VAL A 17 -2.221 3.276 -2.376 1.00 0.00 C ATOM 233 O VAL A 17 -1.787 3.995 -3.280 1.00 0.00 O ATOM 234 CB VAL A 17 -0.665 2.679 -0.501 1.00 0.00 C ATOM 235 CG1 VAL A 17 -0.247 1.519 0.393 1.00 0.00 C ATOM 236 CG2 VAL A 17 0.535 3.548 -0.854 1.00 0.00 C ATOM 0 H VAL A 17 0.299 2.315 -3.054 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.013 1.322 -1.514 1.00 0.00 H new ATOM 0 HB VAL A 17 -1.377 3.296 0.048 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.243 1.906 1.286 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -1.128 0.946 0.682 1.00 0.00 H new ATOM 0 HG13 VAL A 17 0.444 0.873 -0.149 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.009 3.903 0.061 1.00 0.00 H new ATOM 0 HG22 VAL A 17 1.251 2.962 -1.430 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.205 4.402 -1.446 1.00 0.00 H new ATOM 246 N ASP A 18 -3.442 3.412 -1.856 1.00 0.00 N ATOM 247 CA ASP A 18 -4.381 4.433 -2.314 1.00 0.00 C ATOM 248 C ASP A 18 -4.223 5.715 -1.499 1.00 0.00 C ATOM 249 O ASP A 18 -4.207 6.817 -2.048 1.00 0.00 O ATOM 250 CB ASP A 18 -5.817 3.911 -2.184 1.00 0.00 C ATOM 251 CG ASP A 18 -6.852 4.871 -2.743 1.00 0.00 C ATOM 252 OD1 ASP A 18 -7.015 5.975 -2.178 1.00 0.00 O ATOM 253 OD2 ASP A 18 -7.510 4.515 -3.742 1.00 0.00 O ATOM 0 H ASP A 18 -3.805 2.820 -1.109 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.168 4.657 -3.359 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -5.898 2.956 -2.703 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -6.035 3.723 -1.133 1.00 0.00 H new ATOM 258 N ASP A 19 -4.114 5.551 -0.181 1.00 0.00 N ATOM 259 CA ASP A 19 -3.965 6.677 0.742 1.00 0.00 C ATOM 260 C ASP A 19 -2.765 7.563 0.394 1.00 0.00 C ATOM 261 O ASP A 19 -2.724 8.730 0.788 1.00 0.00 O ATOM 262 CB ASP A 19 -3.829 6.159 2.174 1.00 0.00 C ATOM 263 CG ASP A 19 -4.520 7.055 3.182 1.00 0.00 C ATOM 264 OD1 ASP A 19 -5.762 7.177 3.118 1.00 0.00 O ATOM 265 OD2 ASP A 19 -3.820 7.632 4.038 1.00 0.00 O ATOM 0 H ASP A 19 -4.126 4.639 0.276 1.00 0.00 H new ATOM 0 HA ASP A 19 -4.860 7.292 0.650 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -4.250 5.155 2.236 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -2.772 6.078 2.429 1.00 0.00 H new ATOM 270 N ASP A 20 -1.793 7.004 -0.337 1.00 0.00 N ATOM 271 CA ASP A 20 -0.594 7.741 -0.736 1.00 0.00 C ATOM 272 C ASP A 20 -0.926 9.166 -1.187 1.00 0.00 C ATOM 273 O ASP A 20 -0.319 10.126 -0.710 1.00 0.00 O ATOM 274 CB ASP A 20 0.139 6.995 -1.855 1.00 0.00 C ATOM 275 CG ASP A 20 1.636 6.945 -1.626 1.00 0.00 C ATOM 276 OD1 ASP A 20 2.083 6.139 -0.789 1.00 0.00 O ATOM 277 OD2 ASP A 20 2.360 7.715 -2.282 1.00 0.00 O ATOM 0 H ASP A 20 -1.817 6.038 -0.664 1.00 0.00 H new ATOM 0 HA ASP A 20 0.054 7.811 0.138 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -0.250 5.979 -1.927 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -0.065 7.483 -2.808 1.00 0.00 H new ATOM 282 N GLY A 21 -1.892 9.305 -2.101 1.00 0.00 N ATOM 283 CA GLY A 21 -2.269 10.630 -2.577 1.00 0.00 C ATOM 284 C GLY A 21 -1.510 11.073 -3.816 1.00 0.00 C ATOM 285 O GLY A 21 -1.847 12.089 -4.427 1.00 0.00 O ATOM 0 H GLY A 21 -2.414 8.533 -2.515 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.337 10.638 -2.794 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.100 11.354 -1.780 1.00 0.00 H new ATOM 289 N THR A 22 -0.477 10.324 -4.171 1.00 0.00 N ATOM 290 CA THR A 22 0.352 10.647 -5.328 1.00 0.00 C ATOM 291 C THR A 22 -0.238 10.069 -6.620 1.00 0.00 C ATOM 292 O THR A 22 -1.288 9.423 -6.604 1.00 0.00 O ATOM 293 CB THR A 22 1.781 10.127 -5.116 1.00 0.00 C ATOM 294 OG1 THR A 22 2.078 10.008 -3.735 1.00 0.00 O ATOM 295 CG2 THR A 22 2.842 11.017 -5.728 1.00 0.00 C ATOM 0 H THR A 22 -0.189 9.482 -3.672 1.00 0.00 H new ATOM 0 HA THR A 22 0.378 11.732 -5.430 1.00 0.00 H new ATOM 0 HB THR A 22 1.805 9.157 -5.613 1.00 0.00 H new ATOM 0 HG1 THR A 22 2.132 9.060 -3.492 1.00 0.00 H new ATOM 0 HG21 THR A 22 3.827 10.590 -5.541 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.678 11.093 -6.803 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.786 12.010 -5.282 1.00 0.00 H new ATOM 303 N TYR A 23 0.443 10.324 -7.741 1.00 0.00 N ATOM 304 CA TYR A 23 -0.004 9.856 -9.059 1.00 0.00 C ATOM 305 C TYR A 23 -0.186 8.338 -9.093 1.00 0.00 C ATOM 306 O TYR A 23 -1.057 7.832 -9.803 1.00 0.00 O ATOM 307 CB TYR A 23 0.989 10.279 -10.147 1.00 0.00 C ATOM 308 CG TYR A 23 1.259 11.770 -10.188 1.00 0.00 C ATOM 309 CD1 TYR A 23 0.473 12.619 -10.958 1.00 0.00 C ATOM 310 CD2 TYR A 23 2.300 12.327 -9.454 1.00 0.00 C ATOM 311 CE1 TYR A 23 0.717 13.979 -10.995 1.00 0.00 C ATOM 312 CE2 TYR A 23 2.549 13.685 -9.485 1.00 0.00 C ATOM 313 CZ TYR A 23 1.755 14.507 -10.257 1.00 0.00 C ATOM 314 OH TYR A 23 1.999 15.861 -10.289 1.00 0.00 O ATOM 0 H TYR A 23 1.313 10.856 -7.763 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.972 10.318 -9.251 1.00 0.00 H new ATOM 0 HB2 TYR A 23 1.931 9.754 -9.989 1.00 0.00 H new ATOM 0 HB3 TYR A 23 0.606 9.962 -11.117 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -0.342 12.209 -11.537 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.925 11.687 -8.849 1.00 0.00 H new ATOM 0 HE1 TYR A 23 0.097 14.625 -11.599 1.00 0.00 H new ATOM 0 HE2 TYR A 23 3.361 14.101 -8.908 1.00 0.00 H new ATOM 0 HH TYR A 23 2.764 16.069 -9.713 1.00 0.00 H new ATOM 324 N ALA A 24 0.634 7.615 -8.327 1.00 0.00 N ATOM 325 CA ALA A 24 0.545 6.154 -8.276 1.00 0.00 C ATOM 326 C ALA A 24 -0.862 5.701 -7.880 1.00 0.00 C ATOM 327 O ALA A 24 -1.354 4.686 -8.370 1.00 0.00 O ATOM 328 CB ALA A 24 1.576 5.586 -7.318 1.00 0.00 C ATOM 0 H ALA A 24 1.363 8.015 -7.736 1.00 0.00 H new ATOM 0 HA ALA A 24 0.755 5.772 -9.275 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.492 4.499 -7.296 1.00 0.00 H new ATOM 0 HB2 ALA A 24 2.575 5.866 -7.651 1.00 0.00 H new ATOM 0 HB3 ALA A 24 1.402 5.984 -6.318 1.00 0.00 H new ATOM 334 N ASP A 25 -1.506 6.463 -6.994 1.00 0.00 N ATOM 335 CA ASP A 25 -2.861 6.147 -6.546 1.00 0.00 C ATOM 336 C ASP A 25 -3.850 6.233 -7.712 1.00 0.00 C ATOM 337 O ASP A 25 -4.701 5.358 -7.882 1.00 0.00 O ATOM 338 CB ASP A 25 -3.280 7.105 -5.424 1.00 0.00 C ATOM 339 CG ASP A 25 -4.725 6.920 -4.988 1.00 0.00 C ATOM 340 OD1 ASP A 25 -5.243 5.791 -5.098 1.00 0.00 O ATOM 341 OD2 ASP A 25 -5.337 7.910 -4.537 1.00 0.00 O ATOM 0 H ASP A 25 -1.110 7.303 -6.573 1.00 0.00 H new ATOM 0 HA ASP A 25 -2.870 5.126 -6.163 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -2.626 6.956 -4.565 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -3.137 8.132 -5.760 1.00 0.00 H new ATOM 346 N LEU A 26 -3.725 7.294 -8.512 1.00 0.00 N ATOM 347 CA LEU A 26 -4.599 7.503 -9.668 1.00 0.00 C ATOM 348 C LEU A 26 -4.540 6.311 -10.621 1.00 0.00 C ATOM 349 O LEU A 26 -5.575 5.803 -11.056 1.00 0.00 O ATOM 350 CB LEU A 26 -4.203 8.788 -10.408 1.00 0.00 C ATOM 351 CG LEU A 26 -5.361 9.575 -11.033 1.00 0.00 C ATOM 352 CD1 LEU A 26 -5.966 8.811 -12.201 1.00 0.00 C ATOM 353 CD2 LEU A 26 -6.424 9.891 -9.989 1.00 0.00 C ATOM 0 H LEU A 26 -3.025 8.024 -8.380 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.622 7.601 -9.305 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.678 9.441 -9.711 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.496 8.529 -11.196 1.00 0.00 H new ATOM 0 HG LEU A 26 -4.964 10.517 -11.412 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -6.786 9.389 -12.628 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -5.203 8.646 -12.962 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -6.343 7.850 -11.851 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -7.236 10.450 -10.454 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -6.814 8.962 -9.574 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -5.984 10.488 -9.191 1.00 0.00 H new ATOM 365 N VAL A 27 -3.324 5.862 -10.932 1.00 0.00 N ATOM 366 CA VAL A 27 -3.136 4.721 -11.826 1.00 0.00 C ATOM 367 C VAL A 27 -3.587 3.421 -11.159 1.00 0.00 C ATOM 368 O VAL A 27 -4.083 2.513 -11.828 1.00 0.00 O ATOM 369 CB VAL A 27 -1.669 4.585 -12.293 1.00 0.00 C ATOM 370 CG1 VAL A 27 -0.729 4.356 -11.117 1.00 0.00 C ATOM 371 CG2 VAL A 27 -1.537 3.464 -13.315 1.00 0.00 C ATOM 0 H VAL A 27 -2.458 6.270 -10.579 1.00 0.00 H new ATOM 0 HA VAL A 27 -3.755 4.906 -12.704 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.381 5.523 -12.767 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.294 4.265 -11.481 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.795 5.199 -10.429 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.012 3.440 -10.598 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.498 3.382 -13.633 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -1.854 2.523 -12.866 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -2.165 3.683 -14.179 1.00 0.00 H new ATOM 381 N ARG A 28 -3.415 3.344 -9.838 1.00 0.00 N ATOM 382 CA ARG A 28 -3.808 2.162 -9.073 1.00 0.00 C ATOM 383 C ARG A 28 -5.302 1.883 -9.218 1.00 0.00 C ATOM 384 O ARG A 28 -5.716 0.725 -9.258 1.00 0.00 O ATOM 385 CB ARG A 28 -3.444 2.331 -7.594 1.00 0.00 C ATOM 386 CG ARG A 28 -2.320 1.417 -7.134 1.00 0.00 C ATOM 387 CD ARG A 28 -1.148 1.432 -8.107 1.00 0.00 C ATOM 388 NE ARG A 28 -0.786 0.086 -8.560 1.00 0.00 N ATOM 389 CZ ARG A 28 -0.277 -0.189 -9.765 1.00 0.00 C ATOM 390 NH1 ARG A 28 -0.079 0.778 -10.657 1.00 0.00 N ATOM 391 NH2 ARG A 28 0.036 -1.441 -10.080 1.00 0.00 N ATOM 0 H ARG A 28 -3.005 4.089 -9.275 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.261 1.309 -9.475 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -3.154 3.367 -7.416 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -4.329 2.139 -6.987 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -1.978 1.729 -6.147 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -2.697 0.399 -7.034 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.402 2.047 -8.970 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -0.286 1.896 -7.628 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.932 -0.690 -7.915 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.316 1.742 -10.425 1.00 0.00 H new ATOM 0 HH12 ARG A 28 0.310 0.555 -11.573 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -0.112 -2.189 -9.403 1.00 0.00 H new ATOM 0 HH22 ARG A 28 0.425 -1.654 -10.999 1.00 0.00 H new ATOM 405 N ALA A 29 -6.104 2.948 -9.303 1.00 0.00 N ATOM 406 CA ALA A 29 -7.555 2.814 -9.455 1.00 0.00 C ATOM 407 C ALA A 29 -7.921 1.952 -10.666 1.00 0.00 C ATOM 408 O ALA A 29 -8.994 1.349 -10.700 1.00 0.00 O ATOM 409 CB ALA A 29 -8.209 4.182 -9.564 1.00 0.00 C ATOM 0 H ALA A 29 -5.773 3.912 -9.269 1.00 0.00 H new ATOM 0 HA ALA A 29 -7.932 2.311 -8.564 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -9.287 4.062 -9.676 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -8.000 4.758 -8.663 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -7.810 4.708 -10.431 1.00 0.00 H new ATOM 415 N VAL A 30 -7.023 1.883 -11.654 1.00 0.00 N ATOM 416 CA VAL A 30 -7.263 1.075 -12.845 1.00 0.00 C ATOM 417 C VAL A 30 -6.950 -0.408 -12.578 1.00 0.00 C ATOM 418 O VAL A 30 -7.063 -1.243 -13.477 1.00 0.00 O ATOM 419 CB VAL A 30 -6.417 1.573 -14.040 1.00 0.00 C ATOM 420 CG1 VAL A 30 -6.806 0.847 -15.320 1.00 0.00 C ATOM 421 CG2 VAL A 30 -6.562 3.081 -14.213 1.00 0.00 C ATOM 0 H VAL A 30 -6.130 2.375 -11.649 1.00 0.00 H new ATOM 0 HA VAL A 30 -8.319 1.176 -13.096 1.00 0.00 H new ATOM 0 HB VAL A 30 -5.371 1.352 -13.828 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -6.197 1.215 -16.146 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -6.641 -0.223 -15.196 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -7.859 1.029 -15.536 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -5.959 3.410 -15.059 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -7.608 3.327 -14.396 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -6.223 3.585 -13.308 1.00 0.00 H new ATOM 431 N ASP A 31 -6.576 -0.732 -11.328 1.00 0.00 N ATOM 432 CA ASP A 31 -6.266 -2.102 -10.934 1.00 0.00 C ATOM 433 C ASP A 31 -5.233 -2.736 -11.866 1.00 0.00 C ATOM 434 O ASP A 31 -5.540 -3.660 -12.625 1.00 0.00 O ATOM 435 CB ASP A 31 -7.546 -2.941 -10.884 1.00 0.00 C ATOM 436 CG ASP A 31 -7.412 -4.160 -9.985 1.00 0.00 C ATOM 437 OD1 ASP A 31 -6.375 -4.854 -10.064 1.00 0.00 O ATOM 438 OD2 ASP A 31 -8.347 -4.420 -9.200 1.00 0.00 O ATOM 0 H ASP A 31 -6.483 -0.052 -10.574 1.00 0.00 H new ATOM 0 HA ASP A 31 -5.827 -2.074 -9.937 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -8.369 -2.321 -10.528 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -7.803 -3.265 -11.893 1.00 0.00 H new ATOM 443 N LEU A 32 -4.004 -2.230 -11.802 1.00 0.00 N ATOM 444 CA LEU A 32 -2.918 -2.743 -12.632 1.00 0.00 C ATOM 445 C LEU A 32 -2.045 -3.742 -11.865 1.00 0.00 C ATOM 446 O LEU A 32 -1.215 -4.428 -12.464 1.00 0.00 O ATOM 447 CB LEU A 32 -2.054 -1.589 -13.152 1.00 0.00 C ATOM 448 CG LEU A 32 -2.387 -1.107 -14.567 1.00 0.00 C ATOM 449 CD1 LEU A 32 -2.309 -2.256 -15.562 1.00 0.00 C ATOM 450 CD2 LEU A 32 -3.764 -0.460 -14.601 1.00 0.00 C ATOM 0 H LEU A 32 -3.735 -1.465 -11.183 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.368 -3.266 -13.476 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -2.151 -0.747 -12.467 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -1.010 -1.900 -13.128 1.00 0.00 H new ATOM 0 HG LEU A 32 -1.648 -0.359 -14.855 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -2.549 -1.890 -16.560 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -1.301 -2.671 -15.561 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -3.021 -3.031 -15.279 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -3.983 -0.124 -15.614 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -4.515 -1.186 -14.289 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -3.782 0.394 -13.924 1.00 0.00 H new ATOM 462 N SER A 33 -2.226 -3.824 -10.543 1.00 0.00 N ATOM 463 CA SER A 33 -1.443 -4.744 -9.724 1.00 0.00 C ATOM 464 C SER A 33 -1.910 -6.186 -9.929 1.00 0.00 C ATOM 465 O SER A 33 -3.072 -6.507 -9.678 1.00 0.00 O ATOM 466 CB SER A 33 -1.542 -4.365 -8.243 1.00 0.00 C ATOM 467 OG SER A 33 -2.857 -3.961 -7.898 1.00 0.00 O ATOM 0 H SER A 33 -2.904 -3.267 -10.023 1.00 0.00 H new ATOM 0 HA SER A 33 -0.401 -4.669 -10.036 1.00 0.00 H new ATOM 0 HB2 SER A 33 -1.248 -5.216 -7.628 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.843 -3.558 -8.025 1.00 0.00 H new ATOM 0 HG SER A 33 -2.888 -3.727 -6.947 1.00 0.00 H new ATOM 473 N PRO A 34 -1.004 -7.077 -10.386 1.00 0.00 N ATOM 474 CA PRO A 34 -1.330 -8.490 -10.622 1.00 0.00 C ATOM 475 C PRO A 34 -1.699 -9.228 -9.336 1.00 0.00 C ATOM 476 O PRO A 34 -2.523 -10.143 -9.353 1.00 0.00 O ATOM 477 CB PRO A 34 -0.041 -9.075 -11.221 1.00 0.00 C ATOM 478 CG PRO A 34 0.767 -7.896 -11.646 1.00 0.00 C ATOM 479 CD PRO A 34 0.402 -6.783 -10.708 1.00 0.00 C ATOM 0 HA PRO A 34 -2.199 -8.594 -11.272 1.00 0.00 H new ATOM 0 HB2 PRO A 34 0.496 -9.676 -10.487 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -0.261 -9.726 -12.067 1.00 0.00 H new ATOM 0 HG2 PRO A 34 1.833 -8.115 -11.595 1.00 0.00 H new ATOM 0 HG3 PRO A 34 0.547 -7.624 -12.678 1.00 0.00 H new ATOM 0 HD2 PRO A 34 1.030 -6.783 -9.817 1.00 0.00 H new ATOM 0 HD3 PRO A 34 0.514 -5.805 -11.177 1.00 0.00 H new ATOM 487 N HIS A 35 -1.083 -8.825 -8.222 1.00 0.00 N ATOM 488 CA HIS A 35 -1.349 -9.449 -6.927 1.00 0.00 C ATOM 489 C HIS A 35 -2.783 -9.182 -6.470 1.00 0.00 C ATOM 490 O HIS A 35 -3.451 -10.081 -5.956 1.00 0.00 O ATOM 491 CB HIS A 35 -0.361 -8.938 -5.873 1.00 0.00 C ATOM 492 CG HIS A 35 0.224 -10.023 -5.018 1.00 0.00 C ATOM 493 ND1 HIS A 35 0.579 -11.263 -5.510 1.00 0.00 N ATOM 494 CD2 HIS A 35 0.519 -10.047 -3.697 1.00 0.00 C ATOM 495 CE1 HIS A 35 1.066 -12.001 -4.529 1.00 0.00 C ATOM 496 NE2 HIS A 35 1.041 -11.286 -3.419 1.00 0.00 N ATOM 0 H HIS A 35 -0.398 -8.070 -8.192 1.00 0.00 H new ATOM 0 HA HIS A 35 -1.221 -10.525 -7.043 1.00 0.00 H new ATOM 0 HB2 HIS A 35 0.448 -8.406 -6.374 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.868 -8.216 -5.232 1.00 0.00 H new ATOM 0 HD2 HIS A 35 0.371 -9.241 -2.993 1.00 0.00 H new ATOM 0 HE1 HIS A 35 1.424 -13.016 -4.619 1.00 0.00 H new ATOM 0 HE2 HIS A 35 1.358 -11.603 -2.503 1.00 0.00 H new ATOM 505 N GLU A 36 -3.247 -7.941 -6.660 1.00 0.00 N ATOM 506 CA GLU A 36 -4.601 -7.547 -6.269 1.00 0.00 C ATOM 507 C GLU A 36 -4.835 -7.824 -4.785 1.00 0.00 C ATOM 508 O GLU A 36 -5.468 -8.817 -4.415 1.00 0.00 O ATOM 509 CB GLU A 36 -5.639 -8.284 -7.122 1.00 0.00 C ATOM 510 CG GLU A 36 -6.973 -7.564 -7.216 1.00 0.00 C ATOM 511 CD GLU A 36 -7.831 -8.075 -8.355 1.00 0.00 C ATOM 512 OE1 GLU A 36 -7.596 -7.662 -9.508 1.00 0.00 O ATOM 513 OE2 GLU A 36 -8.736 -8.894 -8.093 1.00 0.00 O ATOM 0 H GLU A 36 -2.700 -7.192 -7.084 1.00 0.00 H new ATOM 0 HA GLU A 36 -4.710 -6.476 -6.439 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -5.239 -8.422 -8.126 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -5.801 -9.278 -6.704 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -7.513 -7.684 -6.277 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -6.797 -6.497 -7.349 1.00 0.00 H new ATOM 520 N VAL A 37 -4.304 -6.945 -3.937 1.00 0.00 N ATOM 521 CA VAL A 37 -4.439 -7.096 -2.490 1.00 0.00 C ATOM 522 C VAL A 37 -5.057 -5.854 -1.851 1.00 0.00 C ATOM 523 O VAL A 37 -4.987 -4.757 -2.410 1.00 0.00 O ATOM 524 CB VAL A 37 -3.073 -7.375 -1.831 1.00 0.00 C ATOM 525 CG1 VAL A 37 -2.590 -8.773 -2.175 1.00 0.00 C ATOM 526 CG2 VAL A 37 -2.047 -6.335 -2.255 1.00 0.00 C ATOM 0 H VAL A 37 -3.777 -6.121 -4.227 1.00 0.00 H new ATOM 0 HA VAL A 37 -5.101 -7.945 -2.323 1.00 0.00 H new ATOM 0 HB VAL A 37 -3.197 -7.310 -0.750 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -1.625 -8.951 -1.701 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -3.312 -9.506 -1.815 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -2.486 -8.866 -3.256 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -1.091 -6.551 -1.778 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -1.927 -6.363 -3.338 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -2.387 -5.344 -1.953 1.00 0.00 H new ATOM 536 N THR A 38 -5.656 -6.035 -0.673 1.00 0.00 N ATOM 537 CA THR A 38 -6.283 -4.930 0.049 1.00 0.00 C ATOM 538 C THR A 38 -5.293 -4.284 1.015 1.00 0.00 C ATOM 539 O THR A 38 -4.816 -4.928 1.953 1.00 0.00 O ATOM 540 CB THR A 38 -7.519 -5.415 0.816 1.00 0.00 C ATOM 541 OG1 THR A 38 -8.275 -6.324 0.034 1.00 0.00 O ATOM 542 CG2 THR A 38 -8.443 -4.289 1.235 1.00 0.00 C ATOM 0 H THR A 38 -5.719 -6.936 -0.200 1.00 0.00 H new ATOM 0 HA THR A 38 -6.594 -4.185 -0.684 1.00 0.00 H new ATOM 0 HB THR A 38 -7.130 -5.898 1.712 1.00 0.00 H new ATOM 0 HG1 THR A 38 -9.057 -6.622 0.543 1.00 0.00 H new ATOM 0 HG21 THR A 38 -9.297 -4.700 1.773 1.00 0.00 H new ATOM 0 HG22 THR A 38 -7.904 -3.598 1.884 1.00 0.00 H new ATOM 0 HG23 THR A 38 -8.793 -3.757 0.350 1.00 0.00 H new ATOM 550 N VAL A 39 -4.989 -3.010 0.780 1.00 0.00 N ATOM 551 CA VAL A 39 -4.056 -2.273 1.625 1.00 0.00 C ATOM 552 C VAL A 39 -4.778 -1.195 2.434 1.00 0.00 C ATOM 553 O VAL A 39 -5.557 -0.412 1.888 1.00 0.00 O ATOM 554 CB VAL A 39 -2.926 -1.628 0.791 1.00 0.00 C ATOM 555 CG1 VAL A 39 -3.481 -0.602 -0.188 1.00 0.00 C ATOM 556 CG2 VAL A 39 -1.881 -0.997 1.699 1.00 0.00 C ATOM 0 H VAL A 39 -5.377 -2.466 0.009 1.00 0.00 H new ATOM 0 HA VAL A 39 -3.612 -2.993 2.313 1.00 0.00 H new ATOM 0 HB VAL A 39 -2.446 -2.416 0.211 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -2.663 -0.165 -0.760 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -4.180 -1.089 -0.868 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -3.998 0.184 0.363 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -1.095 -0.549 1.092 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -2.349 -0.227 2.313 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -1.450 -1.762 2.344 1.00 0.00 H new ATOM 566 N LEU A 40 -4.510 -1.163 3.739 1.00 0.00 N ATOM 567 CA LEU A 40 -5.130 -0.184 4.627 1.00 0.00 C ATOM 568 C LEU A 40 -4.069 0.643 5.347 1.00 0.00 C ATOM 569 O LEU A 40 -2.945 0.182 5.544 1.00 0.00 O ATOM 570 CB LEU A 40 -6.031 -0.884 5.648 1.00 0.00 C ATOM 571 CG LEU A 40 -5.386 -2.061 6.387 1.00 0.00 C ATOM 572 CD1 LEU A 40 -5.870 -2.119 7.829 1.00 0.00 C ATOM 573 CD2 LEU A 40 -5.683 -3.370 5.667 1.00 0.00 C ATOM 0 H LEU A 40 -3.867 -1.805 4.203 1.00 0.00 H new ATOM 0 HA LEU A 40 -5.738 0.486 4.020 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -6.359 -0.149 6.384 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -6.924 -1.242 5.136 1.00 0.00 H new ATOM 0 HG LEU A 40 -4.306 -1.912 6.396 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -5.401 -2.962 8.337 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -5.604 -1.194 8.340 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -6.953 -2.244 7.845 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -5.217 -4.195 6.206 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -6.761 -3.526 5.626 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -5.284 -3.327 4.654 1.00 0.00 H new ATOM 585 N VAL A 41 -4.436 1.864 5.739 1.00 0.00 N ATOM 586 CA VAL A 41 -3.516 2.759 6.438 1.00 0.00 C ATOM 587 C VAL A 41 -4.104 3.217 7.769 1.00 0.00 C ATOM 588 O VAL A 41 -5.216 3.747 7.819 1.00 0.00 O ATOM 589 CB VAL A 41 -3.173 4.005 5.591 1.00 0.00 C ATOM 590 CG1 VAL A 41 -2.061 4.816 6.247 1.00 0.00 C ATOM 591 CG2 VAL A 41 -2.784 3.606 4.174 1.00 0.00 C ATOM 0 H VAL A 41 -5.365 2.255 5.584 1.00 0.00 H new ATOM 0 HA VAL A 41 -2.603 2.190 6.615 1.00 0.00 H new ATOM 0 HB VAL A 41 -4.063 4.631 5.535 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.836 5.688 5.633 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.383 5.142 7.236 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -1.168 4.199 6.341 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -2.547 4.500 3.597 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -1.912 2.953 4.206 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -3.614 3.080 3.703 1.00 0.00 H new ATOM 759 N GLU A 53 4.452 12.349 0.453 1.00 0.00 N ATOM 760 CA GLU A 53 3.219 11.851 1.063 1.00 0.00 C ATOM 761 C GLU A 53 3.101 10.333 0.923 1.00 0.00 C ATOM 762 O GLU A 53 2.422 9.827 0.027 1.00 0.00 O ATOM 763 CB GLU A 53 1.996 12.545 0.445 1.00 0.00 C ATOM 764 CG GLU A 53 1.919 12.433 -1.073 1.00 0.00 C ATOM 765 CD GLU A 53 1.210 13.612 -1.713 1.00 0.00 C ATOM 766 OE1 GLU A 53 1.747 14.738 -1.645 1.00 0.00 O ATOM 767 OE2 GLU A 53 0.118 13.409 -2.283 1.00 0.00 O ATOM 0 HA GLU A 53 3.255 12.085 2.127 1.00 0.00 H new ATOM 0 HB2 GLU A 53 1.092 12.116 0.877 1.00 0.00 H new ATOM 0 HB3 GLU A 53 2.012 13.599 0.721 1.00 0.00 H new ATOM 0 HG2 GLU A 53 2.928 12.357 -1.479 1.00 0.00 H new ATOM 0 HG3 GLU A 53 1.398 11.513 -1.339 1.00 0.00 H new ATOM 774 N VAL A 54 3.772 9.612 1.819 1.00 0.00 N ATOM 775 CA VAL A 54 3.745 8.153 1.806 1.00 0.00 C ATOM 776 C VAL A 54 3.566 7.586 3.209 1.00 0.00 C ATOM 777 O VAL A 54 3.811 8.271 4.205 1.00 0.00 O ATOM 778 CB VAL A 54 5.035 7.564 1.199 1.00 0.00 C ATOM 779 CG1 VAL A 54 5.089 7.827 -0.296 1.00 0.00 C ATOM 780 CG2 VAL A 54 6.270 8.123 1.898 1.00 0.00 C ATOM 0 H VAL A 54 4.341 10.016 2.563 1.00 0.00 H new ATOM 0 HA VAL A 54 2.894 7.869 1.187 1.00 0.00 H new ATOM 0 HB VAL A 54 5.024 6.485 1.354 1.00 0.00 H new ATOM 0 HG11 VAL A 54 6.006 7.404 -0.707 1.00 0.00 H new ATOM 0 HG12 VAL A 54 4.228 7.364 -0.778 1.00 0.00 H new ATOM 0 HG13 VAL A 54 5.072 8.902 -0.477 1.00 0.00 H new ATOM 0 HG21 VAL A 54 7.167 7.692 1.452 1.00 0.00 H new ATOM 0 HG22 VAL A 54 6.293 9.207 1.785 1.00 0.00 H new ATOM 0 HG23 VAL A 54 6.234 7.870 2.958 1.00 0.00 H new ATOM 790 N ASP A 55 3.150 6.323 3.272 1.00 0.00 N ATOM 791 CA ASP A 55 2.942 5.638 4.543 1.00 0.00 C ATOM 792 C ASP A 55 3.210 4.143 4.394 1.00 0.00 C ATOM 793 O ASP A 55 2.851 3.544 3.381 1.00 0.00 O ATOM 794 CB ASP A 55 1.510 5.864 5.040 1.00 0.00 C ATOM 795 CG ASP A 55 1.314 7.234 5.663 1.00 0.00 C ATOM 796 OD1 ASP A 55 2.091 7.592 6.574 1.00 0.00 O ATOM 797 OD2 ASP A 55 0.384 7.949 5.238 1.00 0.00 O ATOM 0 H ASP A 55 2.950 5.751 2.451 1.00 0.00 H new ATOM 0 HA ASP A 55 3.640 6.049 5.273 1.00 0.00 H new ATOM 0 HB2 ASP A 55 0.818 5.747 4.206 1.00 0.00 H new ATOM 0 HB3 ASP A 55 1.259 5.097 5.773 1.00 0.00 H new ATOM 802 N ARG A 56 3.825 3.540 5.412 1.00 0.00 N ATOM 803 CA ARG A 56 4.124 2.110 5.386 1.00 0.00 C ATOM 804 C ARG A 56 3.006 1.336 6.076 1.00 0.00 C ATOM 805 O ARG A 56 2.653 1.624 7.221 1.00 0.00 O ATOM 806 CB ARG A 56 5.459 1.823 6.079 1.00 0.00 C ATOM 807 CG ARG A 56 5.769 0.339 6.213 1.00 0.00 C ATOM 808 CD ARG A 56 7.166 0.111 6.766 1.00 0.00 C ATOM 809 NE ARG A 56 7.575 -1.290 6.665 1.00 0.00 N ATOM 810 CZ ARG A 56 8.586 -1.823 7.354 1.00 0.00 C ATOM 811 NH1 ARG A 56 9.298 -1.075 8.195 1.00 0.00 N ATOM 812 NH2 ARG A 56 8.887 -3.108 7.203 1.00 0.00 N ATOM 0 H ARG A 56 4.124 4.019 6.262 1.00 0.00 H new ATOM 0 HA ARG A 56 4.198 1.791 4.347 1.00 0.00 H new ATOM 0 HB2 ARG A 56 6.261 2.304 5.518 1.00 0.00 H new ATOM 0 HB3 ARG A 56 5.448 2.274 7.071 1.00 0.00 H new ATOM 0 HG2 ARG A 56 5.036 -0.129 6.869 1.00 0.00 H new ATOM 0 HG3 ARG A 56 5.679 -0.142 5.239 1.00 0.00 H new ATOM 0 HD2 ARG A 56 7.876 0.736 6.224 1.00 0.00 H new ATOM 0 HD3 ARG A 56 7.198 0.423 7.810 1.00 0.00 H new ATOM 0 HE ARG A 56 7.056 -1.896 6.030 1.00 0.00 H new ATOM 0 HH11 ARG A 56 9.072 -0.088 8.316 1.00 0.00 H new ATOM 0 HH12 ARG A 56 10.069 -1.489 8.718 1.00 0.00 H new ATOM 0 HH21 ARG A 56 8.346 -3.687 6.561 1.00 0.00 H new ATOM 0 HH22 ARG A 56 9.660 -3.516 7.729 1.00 0.00 H new ATOM 826 N VAL A 57 2.441 0.367 5.363 1.00 0.00 N ATOM 827 CA VAL A 57 1.344 -0.437 5.889 1.00 0.00 C ATOM 828 C VAL A 57 1.531 -1.916 5.563 1.00 0.00 C ATOM 829 O VAL A 57 2.381 -2.276 4.754 1.00 0.00 O ATOM 830 CB VAL A 57 -0.010 0.043 5.330 1.00 0.00 C ATOM 831 CG1 VAL A 57 -0.380 1.398 5.918 1.00 0.00 C ATOM 832 CG2 VAL A 57 0.030 0.111 3.810 1.00 0.00 C ATOM 0 H VAL A 57 2.726 0.119 4.416 1.00 0.00 H new ATOM 0 HA VAL A 57 1.348 -0.314 6.972 1.00 0.00 H new ATOM 0 HB VAL A 57 -0.775 -0.678 5.619 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -1.339 1.721 5.512 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -0.454 1.316 7.002 1.00 0.00 H new ATOM 0 HG13 VAL A 57 0.388 2.128 5.661 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -0.935 0.452 3.436 1.00 0.00 H new ATOM 0 HG22 VAL A 57 0.807 0.808 3.497 1.00 0.00 H new ATOM 0 HG23 VAL A 57 0.247 -0.878 3.407 1.00 0.00 H new ATOM 842 N LYS A 58 0.731 -2.765 6.201 1.00 0.00 N ATOM 843 CA LYS A 58 0.804 -4.208 5.977 1.00 0.00 C ATOM 844 C LYS A 58 -0.332 -4.672 5.069 1.00 0.00 C ATOM 845 O LYS A 58 -1.491 -4.300 5.267 1.00 0.00 O ATOM 846 CB LYS A 58 0.761 -4.969 7.305 1.00 0.00 C ATOM 847 CG LYS A 58 -0.153 -4.341 8.348 1.00 0.00 C ATOM 848 CD LYS A 58 -0.119 -5.114 9.657 1.00 0.00 C ATOM 849 CE LYS A 58 1.259 -5.056 10.301 1.00 0.00 C ATOM 850 NZ LYS A 58 1.198 -5.248 11.778 1.00 0.00 N ATOM 0 H LYS A 58 0.024 -2.480 6.878 1.00 0.00 H new ATOM 0 HA LYS A 58 1.753 -4.423 5.486 1.00 0.00 H new ATOM 0 HB2 LYS A 58 0.432 -5.991 7.116 1.00 0.00 H new ATOM 0 HB3 LYS A 58 1.771 -5.029 7.711 1.00 0.00 H new ATOM 0 HG2 LYS A 58 0.151 -3.309 8.526 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -1.174 -4.312 7.968 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -0.860 -4.704 10.343 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -0.394 -6.153 9.475 1.00 0.00 H new ATOM 0 HE2 LYS A 58 1.896 -5.824 9.862 1.00 0.00 H new ATOM 0 HE3 LYS A 58 1.721 -4.094 10.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 2.158 -5.201 12.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 0.612 -4.500 12.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 0.781 -6.177 11.990 1.00 0.00 H new ATOM 864 N VAL A 59 0.012 -5.482 4.070 1.00 0.00 N ATOM 865 CA VAL A 59 -0.969 -5.997 3.119 1.00 0.00 C ATOM 866 C VAL A 59 -0.934 -7.522 3.064 1.00 0.00 C ATOM 867 O VAL A 59 0.133 -8.131 3.148 1.00 0.00 O ATOM 868 CB VAL A 59 -0.730 -5.439 1.701 1.00 0.00 C ATOM 869 CG1 VAL A 59 -1.864 -5.835 0.770 1.00 0.00 C ATOM 870 CG2 VAL A 59 -0.575 -3.926 1.736 1.00 0.00 C ATOM 0 H VAL A 59 0.967 -5.797 3.898 1.00 0.00 H new ATOM 0 HA VAL A 59 -1.948 -5.669 3.469 1.00 0.00 H new ATOM 0 HB VAL A 59 0.196 -5.870 1.319 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -1.676 -5.431 -0.225 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -1.927 -6.922 0.715 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -2.804 -5.436 1.151 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -0.407 -3.554 0.725 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -1.481 -3.477 2.142 1.00 0.00 H new ATOM 0 HG23 VAL A 59 0.275 -3.662 2.365 1.00 0.00 H new ATOM 880 N LEU A 60 -2.108 -8.133 2.922 1.00 0.00 N ATOM 881 CA LEU A 60 -2.214 -9.586 2.857 1.00 0.00 C ATOM 882 C LEU A 60 -2.200 -10.069 1.408 1.00 0.00 C ATOM 883 O LEU A 60 -3.054 -9.682 0.609 1.00 0.00 O ATOM 884 CB LEU A 60 -3.499 -10.053 3.548 1.00 0.00 C ATOM 885 CG LEU A 60 -3.624 -9.657 5.023 1.00 0.00 C ATOM 886 CD1 LEU A 60 -5.068 -9.322 5.368 1.00 0.00 C ATOM 887 CD2 LEU A 60 -3.103 -10.769 5.923 1.00 0.00 C ATOM 0 H LEU A 60 -2.999 -7.643 2.850 1.00 0.00 H new ATOM 0 HA LEU A 60 -1.353 -10.013 3.372 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -4.353 -9.648 3.005 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -3.560 -11.139 3.473 1.00 0.00 H new ATOM 0 HG LEU A 60 -3.017 -8.768 5.190 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -5.136 -9.043 6.420 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -5.406 -8.490 4.750 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -5.698 -10.192 5.182 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -3.200 -10.468 6.966 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -3.681 -11.677 5.751 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -2.054 -10.959 5.697 1.00 0.00 H new ATOM 899 N ARG A 61 -1.219 -10.912 1.079 1.00 0.00 N ATOM 900 CA ARG A 61 -1.078 -11.454 -0.276 1.00 0.00 C ATOM 901 C ARG A 61 -2.373 -12.120 -0.748 1.00 0.00 C ATOM 902 O ARG A 61 -2.982 -12.898 -0.011 1.00 0.00 O ATOM 903 CB ARG A 61 0.081 -12.459 -0.336 1.00 0.00 C ATOM 904 CG ARG A 61 0.086 -13.472 0.801 1.00 0.00 C ATOM 905 CD ARG A 61 -0.216 -14.877 0.303 1.00 0.00 C ATOM 906 NE ARG A 61 0.122 -15.897 1.296 1.00 0.00 N ATOM 907 CZ ARG A 61 -0.308 -17.162 1.247 1.00 0.00 C ATOM 908 NH1 ARG A 61 -1.084 -17.575 0.248 1.00 0.00 N ATOM 909 NH2 ARG A 61 0.045 -18.019 2.200 1.00 0.00 N ATOM 0 H ARG A 61 -0.508 -11.236 1.734 1.00 0.00 H new ATOM 0 HA ARG A 61 -0.861 -10.620 -0.944 1.00 0.00 H new ATOM 0 HB2 ARG A 61 0.035 -12.994 -1.285 1.00 0.00 H new ATOM 0 HB3 ARG A 61 1.023 -11.911 -0.324 1.00 0.00 H new ATOM 0 HG2 ARG A 61 1.058 -13.462 1.294 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -0.653 -13.184 1.548 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -1.274 -14.953 0.052 1.00 0.00 H new ATOM 0 HD3 ARG A 61 0.343 -15.064 -0.614 1.00 0.00 H new ATOM 0 HE ARG A 61 0.723 -15.626 2.074 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -1.356 -16.924 -0.489 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -1.407 -18.542 0.219 1.00 0.00 H new ATOM 0 HH21 ARG A 61 0.643 -17.711 2.967 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -0.282 -18.984 2.164 1.00 0.00 H new