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 -163:sc= 0 (180deg=0) USER MOD Set 1.2: A 2 ASN : amide:sc= -0.0292 X(o=-0.029,f=-0.055) USER MOD Single : A 1 MET N :NH3+ -109:sc= 0.555 (180deg=-0.0386) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.0087 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 22 THR OG1 : rot -103:sc= 1.02 USER MOD Single : A 23 TYR OH : rot 90:sc= 1.38 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 HIS : no HD1:sc= 0 X(o=0,f=0) 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 4.428 7.051 -4.015 1.00 0.00 N ATOM 2 CA MET A 1 3.671 6.120 -4.901 1.00 0.00 C ATOM 3 C MET A 1 3.790 4.668 -4.427 1.00 0.00 C ATOM 4 O MET A 1 2.803 3.929 -4.428 1.00 0.00 O ATOM 5 CB MET A 1 4.185 6.267 -6.344 1.00 0.00 C ATOM 6 CG MET A 1 5.626 5.821 -6.551 1.00 0.00 C ATOM 7 SD MET A 1 6.102 5.795 -8.290 1.00 0.00 S ATOM 8 CE MET A 1 6.770 4.141 -8.440 1.00 0.00 C ATOM 0 H1 MET A 1 3.759 7.625 -3.462 1.00 0.00 H new ATOM 0 H2 MET A 1 5.030 6.502 -3.369 1.00 0.00 H new ATOM 0 H3 MET A 1 5.023 7.676 -4.596 1.00 0.00 H new ATOM 0 HA MET A 1 2.614 6.382 -4.862 1.00 0.00 H new ATOM 0 HB2 MET A 1 3.541 5.689 -7.006 1.00 0.00 H new ATOM 0 HB3 MET A 1 4.095 7.311 -6.643 1.00 0.00 H new ATOM 0 HG2 MET A 1 6.291 6.491 -6.006 1.00 0.00 H new ATOM 0 HG3 MET A 1 5.759 4.826 -6.127 1.00 0.00 H new ATOM 0 HE1 MET A 1 7.371 4.072 -9.347 1.00 0.00 H new ATOM 0 HE2 MET A 1 7.394 3.921 -7.574 1.00 0.00 H new ATOM 0 HE3 MET A 1 5.953 3.422 -8.491 1.00 0.00 H new ATOM 20 N ASN A 2 4.998 4.266 -4.020 1.00 0.00 N ATOM 21 CA ASN A 2 5.241 2.908 -3.542 1.00 0.00 C ATOM 22 C ASN A 2 5.710 2.918 -2.088 1.00 0.00 C ATOM 23 O ASN A 2 6.449 3.812 -1.671 1.00 0.00 O ATOM 24 CB ASN A 2 6.281 2.207 -4.422 1.00 0.00 C ATOM 25 CG ASN A 2 5.650 1.299 -5.462 1.00 0.00 C ATOM 26 OD1 ASN A 2 5.754 0.076 -5.380 1.00 0.00 O ATOM 27 ND2 ASN A 2 4.991 1.895 -6.451 1.00 0.00 N ATOM 0 H ASN A 2 5.823 4.866 -4.013 1.00 0.00 H new ATOM 0 HA ASN A 2 4.301 2.359 -3.599 1.00 0.00 H new ATOM 0 HB2 ASN A 2 6.892 2.957 -4.923 1.00 0.00 H new ATOM 0 HB3 ASN A 2 6.949 1.621 -3.791 1.00 0.00 H new ATOM 0 HD21 ASN A 2 4.548 1.335 -7.179 1.00 0.00 H new ATOM 0 HD22 ASN A 2 4.928 2.913 -6.482 1.00 0.00 H new ATOM 34 N VAL A 3 5.274 1.916 -1.323 1.00 0.00 N ATOM 35 CA VAL A 3 5.644 1.803 0.086 1.00 0.00 C ATOM 36 C VAL A 3 5.950 0.354 0.458 1.00 0.00 C ATOM 37 O VAL A 3 5.273 -0.570 0.001 1.00 0.00 O ATOM 38 CB VAL A 3 4.546 2.345 1.026 1.00 0.00 C ATOM 39 CG1 VAL A 3 5.108 2.561 2.423 1.00 0.00 C ATOM 40 CG2 VAL A 3 3.948 3.637 0.484 1.00 0.00 C ATOM 0 H VAL A 3 4.663 1.171 -1.658 1.00 0.00 H new ATOM 0 HA VAL A 3 6.538 2.412 0.217 1.00 0.00 H new ATOM 0 HB VAL A 3 3.748 1.604 1.080 1.00 0.00 H new ATOM 0 HG11 VAL A 3 4.323 2.943 3.076 1.00 0.00 H new ATOM 0 HG12 VAL A 3 5.478 1.614 2.817 1.00 0.00 H new ATOM 0 HG13 VAL A 3 5.926 3.280 2.379 1.00 0.00 H new ATOM 0 HG21 VAL A 3 3.177 3.996 1.166 1.00 0.00 H new ATOM 0 HG22 VAL A 3 4.731 4.390 0.393 1.00 0.00 H new ATOM 0 HG23 VAL A 3 3.507 3.451 -0.495 1.00 0.00 H new ATOM 50 N THR A 4 6.975 0.161 1.289 1.00 0.00 N ATOM 51 CA THR A 4 7.372 -1.177 1.719 1.00 0.00 C ATOM 52 C THR A 4 6.390 -1.715 2.754 1.00 0.00 C ATOM 53 O THR A 4 6.255 -1.156 3.844 1.00 0.00 O ATOM 54 CB THR A 4 8.791 -1.160 2.301 1.00 0.00 C ATOM 55 OG1 THR A 4 9.580 -0.149 1.692 1.00 0.00 O ATOM 56 CG2 THR A 4 9.521 -2.476 2.133 1.00 0.00 C ATOM 0 H THR A 4 7.544 0.914 1.676 1.00 0.00 H new ATOM 0 HA THR A 4 7.361 -1.832 0.848 1.00 0.00 H new ATOM 0 HB THR A 4 8.661 -0.965 3.366 1.00 0.00 H new ATOM 0 HG1 THR A 4 10.479 -0.157 2.081 1.00 0.00 H new ATOM 0 HG21 THR A 4 10.518 -2.397 2.566 1.00 0.00 H new ATOM 0 HG22 THR A 4 8.967 -3.266 2.640 1.00 0.00 H new ATOM 0 HG23 THR A 4 9.604 -2.713 1.072 1.00 0.00 H new ATOM 64 N VAL A 5 5.699 -2.796 2.398 1.00 0.00 N ATOM 65 CA VAL A 5 4.717 -3.405 3.288 1.00 0.00 C ATOM 66 C VAL A 5 5.129 -4.819 3.696 1.00 0.00 C ATOM 67 O VAL A 5 5.590 -5.608 2.868 1.00 0.00 O ATOM 68 CB VAL A 5 3.318 -3.447 2.634 1.00 0.00 C ATOM 69 CG1 VAL A 5 2.773 -2.037 2.446 1.00 0.00 C ATOM 70 CG2 VAL A 5 3.362 -4.187 1.304 1.00 0.00 C ATOM 0 H VAL A 5 5.802 -3.267 1.499 1.00 0.00 H new ATOM 0 HA VAL A 5 4.674 -2.782 4.181 1.00 0.00 H new ATOM 0 HB VAL A 5 2.648 -3.990 3.301 1.00 0.00 H new ATOM 0 HG11 VAL A 5 1.787 -2.087 1.984 1.00 0.00 H new ATOM 0 HG12 VAL A 5 2.695 -1.545 3.415 1.00 0.00 H new ATOM 0 HG13 VAL A 5 3.446 -1.469 1.804 1.00 0.00 H new ATOM 0 HG21 VAL A 5 2.365 -4.203 0.863 1.00 0.00 H new ATOM 0 HG22 VAL A 5 4.050 -3.679 0.628 1.00 0.00 H new ATOM 0 HG23 VAL A 5 3.703 -5.209 1.468 1.00 0.00 H new ATOM 80 N GLU A 6 4.957 -5.132 4.978 1.00 0.00 N ATOM 81 CA GLU A 6 5.305 -6.450 5.501 1.00 0.00 C ATOM 82 C GLU A 6 4.110 -7.396 5.411 1.00 0.00 C ATOM 83 O GLU A 6 3.089 -7.185 6.068 1.00 0.00 O ATOM 84 CB GLU A 6 5.781 -6.336 6.952 1.00 0.00 C ATOM 85 CG GLU A 6 6.866 -7.335 7.323 1.00 0.00 C ATOM 86 CD GLU A 6 7.110 -7.397 8.818 1.00 0.00 C ATOM 87 OE1 GLU A 6 7.843 -6.527 9.337 1.00 0.00 O ATOM 88 OE2 GLU A 6 6.564 -8.310 9.471 1.00 0.00 O ATOM 0 H GLU A 6 4.578 -4.490 5.674 1.00 0.00 H new ATOM 0 HA GLU A 6 6.115 -6.858 4.896 1.00 0.00 H new ATOM 0 HB2 GLU A 6 6.156 -5.327 7.123 1.00 0.00 H new ATOM 0 HB3 GLU A 6 4.928 -6.477 7.616 1.00 0.00 H new ATOM 0 HG2 GLU A 6 6.583 -8.324 6.963 1.00 0.00 H new ATOM 0 HG3 GLU A 6 7.793 -7.064 6.818 1.00 0.00 H new ATOM 95 N VAL A 7 4.245 -8.437 4.592 1.00 0.00 N ATOM 96 CA VAL A 7 3.179 -9.416 4.412 1.00 0.00 C ATOM 97 C VAL A 7 3.249 -10.500 5.486 1.00 0.00 C ATOM 98 O VAL A 7 4.320 -11.024 5.783 1.00 0.00 O ATOM 99 CB VAL A 7 3.221 -10.070 3.009 1.00 0.00 C ATOM 100 CG1 VAL A 7 2.750 -9.089 1.945 1.00 0.00 C ATOM 101 CG2 VAL A 7 4.616 -10.582 2.679 1.00 0.00 C ATOM 0 H VAL A 7 5.084 -8.623 4.042 1.00 0.00 H new ATOM 0 HA VAL A 7 2.237 -8.876 4.505 1.00 0.00 H new ATOM 0 HB VAL A 7 2.543 -10.924 3.021 1.00 0.00 H new ATOM 0 HG11 VAL A 7 2.787 -9.568 0.967 1.00 0.00 H new ATOM 0 HG12 VAL A 7 1.726 -8.782 2.160 1.00 0.00 H new ATOM 0 HG13 VAL A 7 3.399 -8.213 1.945 1.00 0.00 H new ATOM 0 HG21 VAL A 7 4.612 -11.035 1.688 1.00 0.00 H new ATOM 0 HG22 VAL A 7 5.322 -9.751 2.695 1.00 0.00 H new ATOM 0 HG23 VAL A 7 4.914 -11.326 3.417 1.00 0.00 H new ATOM 111 N VAL A 8 2.099 -10.821 6.074 1.00 0.00 N ATOM 112 CA VAL A 8 2.026 -11.836 7.129 1.00 0.00 C ATOM 113 C VAL A 8 2.541 -13.191 6.639 1.00 0.00 C ATOM 114 O VAL A 8 2.118 -13.685 5.591 1.00 0.00 O ATOM 115 CB VAL A 8 0.585 -12.006 7.660 1.00 0.00 C ATOM 116 CG1 VAL A 8 0.564 -12.925 8.876 1.00 0.00 C ATOM 117 CG2 VAL A 8 -0.028 -10.653 7.996 1.00 0.00 C ATOM 0 H VAL A 8 1.203 -10.394 5.840 1.00 0.00 H new ATOM 0 HA VAL A 8 2.662 -11.483 7.940 1.00 0.00 H new ATOM 0 HB VAL A 8 -0.016 -12.466 6.875 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -0.460 -13.031 9.234 1.00 0.00 H new ATOM 0 HG12 VAL A 8 0.955 -13.904 8.599 1.00 0.00 H new ATOM 0 HG13 VAL A 8 1.182 -12.498 9.666 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -1.043 -10.796 8.368 1.00 0.00 H new ATOM 0 HG22 VAL A 8 0.573 -10.161 8.761 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -0.054 -10.033 7.100 1.00 0.00 H new ATOM 127 N GLY A 9 3.460 -13.782 7.407 1.00 0.00 N ATOM 128 CA GLY A 9 4.030 -15.072 7.046 1.00 0.00 C ATOM 129 C GLY A 9 5.209 -14.939 6.100 1.00 0.00 C ATOM 130 O GLY A 9 6.317 -15.380 6.409 1.00 0.00 O ATOM 0 H GLY A 9 3.820 -13.387 8.276 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.350 -15.591 7.950 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.261 -15.688 6.580 1.00 0.00 H new ATOM 134 N GLU A 10 4.961 -14.325 4.947 1.00 0.00 N ATOM 135 CA GLU A 10 5.988 -14.112 3.930 1.00 0.00 C ATOM 136 C GLU A 10 6.900 -12.939 4.311 1.00 0.00 C ATOM 137 O GLU A 10 6.563 -12.146 5.189 1.00 0.00 O ATOM 138 CB GLU A 10 5.319 -13.865 2.572 1.00 0.00 C ATOM 139 CG GLU A 10 6.295 -13.688 1.415 1.00 0.00 C ATOM 140 CD GLU A 10 5.620 -13.758 0.055 1.00 0.00 C ATOM 141 OE1 GLU A 10 4.693 -14.581 -0.112 1.00 0.00 O ATOM 142 OE2 GLU A 10 6.020 -12.989 -0.845 1.00 0.00 O ATOM 0 H GLU A 10 4.043 -13.961 4.691 1.00 0.00 H new ATOM 0 HA GLU A 10 6.611 -15.004 3.862 1.00 0.00 H new ATOM 0 HB2 GLU A 10 4.657 -14.702 2.349 1.00 0.00 H new ATOM 0 HB3 GLU A 10 4.694 -12.975 2.644 1.00 0.00 H new ATOM 0 HG2 GLU A 10 6.799 -12.727 1.516 1.00 0.00 H new ATOM 0 HG3 GLU A 10 7.064 -14.459 1.474 1.00 0.00 H new ATOM 149 N GLU A 11 8.062 -12.846 3.654 1.00 0.00 N ATOM 150 CA GLU A 11 9.030 -11.774 3.922 1.00 0.00 C ATOM 151 C GLU A 11 8.426 -10.391 3.611 1.00 0.00 C ATOM 152 O GLU A 11 7.215 -10.199 3.712 1.00 0.00 O ATOM 153 CB GLU A 11 10.302 -12.010 3.096 1.00 0.00 C ATOM 154 CG GLU A 11 11.588 -11.645 3.826 1.00 0.00 C ATOM 155 CD GLU A 11 12.569 -12.800 3.897 1.00 0.00 C ATOM 156 OE1 GLU A 11 13.298 -13.022 2.906 1.00 0.00 O ATOM 157 OE2 GLU A 11 12.609 -13.484 4.942 1.00 0.00 O ATOM 0 H GLU A 11 8.356 -13.502 2.931 1.00 0.00 H new ATOM 0 HA GLU A 11 9.285 -11.790 4.982 1.00 0.00 H new ATOM 0 HB2 GLU A 11 10.346 -13.060 2.806 1.00 0.00 H new ATOM 0 HB3 GLU A 11 10.240 -11.428 2.177 1.00 0.00 H new ATOM 0 HG2 GLU A 11 12.061 -10.803 3.321 1.00 0.00 H new ATOM 0 HG3 GLU A 11 11.346 -11.316 4.837 1.00 0.00 H new ATOM 164 N THR A 12 9.264 -9.422 3.234 1.00 0.00 N ATOM 165 CA THR A 12 8.773 -8.078 2.927 1.00 0.00 C ATOM 166 C THR A 12 8.631 -7.881 1.420 1.00 0.00 C ATOM 167 O THR A 12 9.518 -8.250 0.647 1.00 0.00 O ATOM 168 CB THR A 12 9.706 -7.009 3.509 1.00 0.00 C ATOM 169 OG1 THR A 12 10.255 -7.432 4.746 1.00 0.00 O ATOM 170 CG2 THR A 12 9.015 -5.682 3.748 1.00 0.00 C ATOM 0 H THR A 12 10.272 -9.541 3.135 1.00 0.00 H new ATOM 0 HA THR A 12 7.790 -7.971 3.387 1.00 0.00 H new ATOM 0 HB THR A 12 10.486 -6.871 2.760 1.00 0.00 H new ATOM 0 HG1 THR A 12 10.848 -6.735 5.096 1.00 0.00 H new ATOM 0 HG21 THR A 12 9.729 -4.969 4.160 1.00 0.00 H new ATOM 0 HG22 THR A 12 8.624 -5.300 2.805 1.00 0.00 H new ATOM 0 HG23 THR A 12 8.194 -5.821 4.451 1.00 0.00 H new ATOM 178 N SER A 13 7.500 -7.305 1.012 1.00 0.00 N ATOM 179 CA SER A 13 7.216 -7.060 -0.400 1.00 0.00 C ATOM 180 C SER A 13 6.786 -5.613 -0.632 1.00 0.00 C ATOM 181 O SER A 13 6.410 -4.907 0.306 1.00 0.00 O ATOM 182 CB SER A 13 6.125 -8.016 -0.894 1.00 0.00 C ATOM 183 OG SER A 13 6.127 -8.102 -2.309 1.00 0.00 O ATOM 0 H SER A 13 6.762 -6.998 1.645 1.00 0.00 H new ATOM 0 HA SER A 13 8.132 -7.239 -0.964 1.00 0.00 H new ATOM 0 HB2 SER A 13 6.283 -9.006 -0.466 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.150 -7.671 -0.549 1.00 0.00 H new ATOM 0 HG SER A 13 5.424 -8.719 -2.600 1.00 0.00 H new ATOM 189 N GLU A 14 6.844 -5.178 -1.889 1.00 0.00 N ATOM 190 CA GLU A 14 6.460 -3.819 -2.251 1.00 0.00 C ATOM 191 C GLU A 14 5.043 -3.792 -2.813 1.00 0.00 C ATOM 192 O GLU A 14 4.741 -4.471 -3.797 1.00 0.00 O ATOM 193 CB GLU A 14 7.448 -3.239 -3.266 1.00 0.00 C ATOM 194 CG GLU A 14 8.903 -3.345 -2.829 1.00 0.00 C ATOM 195 CD GLU A 14 9.837 -3.728 -3.964 1.00 0.00 C ATOM 196 OE1 GLU A 14 9.751 -3.104 -5.044 1.00 0.00 O ATOM 197 OE2 GLU A 14 10.657 -4.650 -3.771 1.00 0.00 O ATOM 0 H GLU A 14 7.154 -5.750 -2.674 1.00 0.00 H new ATOM 0 HA GLU A 14 6.484 -3.204 -1.351 1.00 0.00 H new ATOM 0 HB2 GLU A 14 7.324 -3.756 -4.217 1.00 0.00 H new ATOM 0 HB3 GLU A 14 7.205 -2.191 -3.439 1.00 0.00 H new ATOM 0 HG2 GLU A 14 9.221 -2.390 -2.410 1.00 0.00 H new ATOM 0 HG3 GLU A 14 8.985 -4.085 -2.033 1.00 0.00 H new ATOM 204 N VAL A 15 4.175 -3.012 -2.172 1.00 0.00 N ATOM 205 CA VAL A 15 2.782 -2.895 -2.590 1.00 0.00 C ATOM 206 C VAL A 15 2.358 -1.426 -2.655 1.00 0.00 C ATOM 207 O VAL A 15 2.886 -0.587 -1.920 1.00 0.00 O ATOM 208 CB VAL A 15 1.851 -3.670 -1.625 1.00 0.00 C ATOM 209 CG1 VAL A 15 0.383 -3.436 -1.958 1.00 0.00 C ATOM 210 CG2 VAL A 15 2.172 -5.159 -1.654 1.00 0.00 C ATOM 0 H VAL A 15 4.415 -2.449 -1.356 1.00 0.00 H new ATOM 0 HA VAL A 15 2.694 -3.330 -3.585 1.00 0.00 H new ATOM 0 HB VAL A 15 2.029 -3.292 -0.618 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -0.242 -3.995 -1.261 1.00 0.00 H new ATOM 0 HG12 VAL A 15 0.156 -2.373 -1.876 1.00 0.00 H new ATOM 0 HG13 VAL A 15 0.183 -3.773 -2.975 1.00 0.00 H new ATOM 0 HG21 VAL A 15 1.508 -5.688 -0.970 1.00 0.00 H new ATOM 0 HG22 VAL A 15 2.031 -5.542 -2.665 1.00 0.00 H new ATOM 0 HG23 VAL A 15 3.207 -5.314 -1.348 1.00 0.00 H new ATOM 220 N ALA A 16 1.402 -1.119 -3.534 1.00 0.00 N ATOM 221 CA ALA A 16 0.912 0.245 -3.686 1.00 0.00 C ATOM 222 C ALA A 16 -0.169 0.546 -2.653 1.00 0.00 C ATOM 223 O ALA A 16 -0.961 -0.329 -2.298 1.00 0.00 O ATOM 224 CB ALA A 16 0.380 0.467 -5.095 1.00 0.00 C ATOM 0 H ALA A 16 0.954 -1.799 -4.149 1.00 0.00 H new ATOM 0 HA ALA A 16 1.745 0.929 -3.520 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.018 1.491 -5.190 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.179 0.296 -5.817 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.439 -0.226 -5.288 1.00 0.00 H new ATOM 230 N VAL A 17 -0.185 1.784 -2.165 1.00 0.00 N ATOM 231 CA VAL A 17 -1.161 2.199 -1.152 1.00 0.00 C ATOM 232 C VAL A 17 -2.108 3.289 -1.662 1.00 0.00 C ATOM 233 O VAL A 17 -1.765 4.064 -2.558 1.00 0.00 O ATOM 234 CB VAL A 17 -0.465 2.700 0.136 1.00 0.00 C ATOM 235 CG1 VAL A 17 0.062 1.526 0.951 1.00 0.00 C ATOM 236 CG2 VAL A 17 0.658 3.681 -0.193 1.00 0.00 C ATOM 0 H VAL A 17 0.463 2.518 -2.451 1.00 0.00 H new ATOM 0 HA VAL A 17 -1.748 1.309 -0.926 1.00 0.00 H new ATOM 0 HB VAL A 17 -1.205 3.229 0.737 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.548 1.898 1.853 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -0.767 0.874 1.228 1.00 0.00 H new ATOM 0 HG13 VAL A 17 0.782 0.964 0.356 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.130 4.017 0.730 1.00 0.00 H new ATOM 0 HG22 VAL A 17 1.400 3.188 -0.821 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.247 4.540 -0.724 1.00 0.00 H new ATOM 246 N ASP A 18 -3.303 3.334 -1.064 1.00 0.00 N ATOM 247 CA ASP A 18 -4.329 4.316 -1.413 1.00 0.00 C ATOM 248 C ASP A 18 -4.086 5.625 -0.667 1.00 0.00 C ATOM 249 O ASP A 18 -4.129 6.705 -1.256 1.00 0.00 O ATOM 250 CB ASP A 18 -5.718 3.764 -1.059 1.00 0.00 C ATOM 251 CG ASP A 18 -6.857 4.680 -1.476 1.00 0.00 C ATOM 252 OD1 ASP A 18 -6.980 5.784 -0.901 1.00 0.00 O ATOM 253 OD2 ASP A 18 -7.636 4.284 -2.367 1.00 0.00 O ATOM 0 H ASP A 18 -3.584 2.690 -0.325 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.280 4.510 -2.485 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -5.848 2.794 -1.538 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -5.771 3.598 0.017 1.00 0.00 H new ATOM 258 N ASP A 19 -3.830 5.510 0.639 1.00 0.00 N ATOM 259 CA ASP A 19 -3.579 6.676 1.494 1.00 0.00 C ATOM 260 C ASP A 19 -2.482 7.583 0.932 1.00 0.00 C ATOM 261 O ASP A 19 -2.431 8.767 1.265 1.00 0.00 O ATOM 262 CB ASP A 19 -3.198 6.225 2.905 1.00 0.00 C ATOM 263 CG ASP A 19 -4.411 6.059 3.800 1.00 0.00 C ATOM 264 OD1 ASP A 19 -5.249 5.179 3.508 1.00 0.00 O ATOM 265 OD2 ASP A 19 -4.524 6.811 4.790 1.00 0.00 O ATOM 0 H ASP A 19 -3.791 4.617 1.130 1.00 0.00 H new ATOM 0 HA ASP A 19 -4.503 7.253 1.526 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -2.658 5.280 2.849 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -2.519 6.955 3.347 1.00 0.00 H new ATOM 270 N ASP A 20 -1.610 7.020 0.090 1.00 0.00 N ATOM 271 CA ASP A 20 -0.510 7.769 -0.518 1.00 0.00 C ATOM 272 C ASP A 20 -0.946 9.165 -0.982 1.00 0.00 C ATOM 273 O ASP A 20 -0.279 10.158 -0.684 1.00 0.00 O ATOM 274 CB ASP A 20 0.066 6.985 -1.699 1.00 0.00 C ATOM 275 CG ASP A 20 1.554 7.209 -1.869 1.00 0.00 C ATOM 276 OD1 ASP A 20 2.330 6.714 -1.022 1.00 0.00 O ATOM 277 OD2 ASP A 20 1.944 7.878 -2.849 1.00 0.00 O ATOM 0 H ASP A 20 -1.647 6.039 -0.187 1.00 0.00 H new ATOM 0 HA ASP A 20 0.255 7.902 0.247 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -0.124 5.922 -1.553 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -0.450 7.279 -2.613 1.00 0.00 H new ATOM 282 N GLY A 21 -2.064 9.240 -1.711 1.00 0.00 N ATOM 283 CA GLY A 21 -2.553 10.528 -2.190 1.00 0.00 C ATOM 284 C GLY A 21 -2.013 10.926 -3.557 1.00 0.00 C ATOM 285 O GLY A 21 -2.525 11.858 -4.179 1.00 0.00 O ATOM 0 H GLY A 21 -2.635 8.438 -1.976 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.642 10.498 -2.236 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.286 11.298 -1.467 1.00 0.00 H new ATOM 289 N THR A 22 -0.976 10.236 -4.018 1.00 0.00 N ATOM 290 CA THR A 22 -0.362 10.541 -5.311 1.00 0.00 C ATOM 291 C THR A 22 -1.072 9.820 -6.461 1.00 0.00 C ATOM 292 O THR A 22 -2.040 9.086 -6.252 1.00 0.00 O ATOM 293 CB THR A 22 1.132 10.177 -5.305 1.00 0.00 C ATOM 294 OG1 THR A 22 1.318 8.776 -5.441 1.00 0.00 O ATOM 295 CG2 THR A 22 1.859 10.621 -4.051 1.00 0.00 C ATOM 0 H THR A 22 -0.541 9.461 -3.518 1.00 0.00 H new ATOM 0 HA THR A 22 -0.466 11.614 -5.471 1.00 0.00 H new ATOM 0 HB THR A 22 1.554 10.712 -6.156 1.00 0.00 H new ATOM 0 HG1 THR A 22 1.543 8.390 -4.569 1.00 0.00 H new ATOM 0 HG21 THR A 22 2.908 10.331 -4.116 1.00 0.00 H new ATOM 0 HG22 THR A 22 1.788 11.704 -3.953 1.00 0.00 H new ATOM 0 HG23 THR A 22 1.405 10.147 -3.180 1.00 0.00 H new ATOM 303 N TYR A 23 -0.577 10.050 -7.680 1.00 0.00 N ATOM 304 CA TYR A 23 -1.142 9.447 -8.888 1.00 0.00 C ATOM 305 C TYR A 23 -1.178 7.921 -8.782 1.00 0.00 C ATOM 306 O TYR A 23 -2.069 7.276 -9.340 1.00 0.00 O ATOM 307 CB TYR A 23 -0.327 9.865 -10.119 1.00 0.00 C ATOM 308 CG TYR A 23 1.081 9.302 -10.144 1.00 0.00 C ATOM 309 CD1 TYR A 23 2.113 9.920 -9.446 1.00 0.00 C ATOM 310 CD2 TYR A 23 1.376 8.150 -10.863 1.00 0.00 C ATOM 311 CE1 TYR A 23 3.395 9.407 -9.465 1.00 0.00 C ATOM 312 CE2 TYR A 23 2.657 7.631 -10.886 1.00 0.00 C ATOM 313 CZ TYR A 23 3.663 8.263 -10.187 1.00 0.00 C ATOM 314 OH TYR A 23 4.939 7.748 -10.208 1.00 0.00 O ATOM 0 H TYR A 23 0.224 10.657 -7.856 1.00 0.00 H new ATOM 0 HA TYR A 23 -2.166 9.805 -8.994 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -0.853 9.542 -11.017 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.273 10.953 -10.155 1.00 0.00 H new ATOM 0 HD1 TYR A 23 1.908 10.816 -8.879 1.00 0.00 H new ATOM 0 HD2 TYR A 23 0.591 7.652 -11.413 1.00 0.00 H new ATOM 0 HE1 TYR A 23 4.184 9.900 -8.917 1.00 0.00 H new ATOM 0 HE2 TYR A 23 2.869 6.734 -11.449 1.00 0.00 H new ATOM 0 HH TYR A 23 5.049 7.115 -9.468 1.00 0.00 H new ATOM 324 N ALA A 24 -0.206 7.352 -8.063 1.00 0.00 N ATOM 325 CA ALA A 24 -0.127 5.905 -7.880 1.00 0.00 C ATOM 326 C ALA A 24 -1.425 5.348 -7.290 1.00 0.00 C ATOM 327 O ALA A 24 -1.847 4.249 -7.641 1.00 0.00 O ATOM 328 CB ALA A 24 1.056 5.545 -6.993 1.00 0.00 C ATOM 0 H ALA A 24 0.537 7.875 -7.599 1.00 0.00 H new ATOM 0 HA ALA A 24 0.018 5.451 -8.860 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.100 4.463 -6.867 1.00 0.00 H new ATOM 0 HB2 ALA A 24 1.978 5.894 -7.457 1.00 0.00 H new ATOM 0 HB3 ALA A 24 0.938 6.019 -6.019 1.00 0.00 H new ATOM 334 N ASP A 25 -2.062 6.117 -6.406 1.00 0.00 N ATOM 335 CA ASP A 25 -3.320 5.699 -5.790 1.00 0.00 C ATOM 336 C ASP A 25 -4.433 5.607 -6.837 1.00 0.00 C ATOM 337 O ASP A 25 -5.195 4.638 -6.857 1.00 0.00 O ATOM 338 CB ASP A 25 -3.712 6.683 -4.678 1.00 0.00 C ATOM 339 CG ASP A 25 -5.126 6.474 -4.153 1.00 0.00 C ATOM 340 OD1 ASP A 25 -5.609 5.323 -4.174 1.00 0.00 O ATOM 341 OD2 ASP A 25 -5.750 7.465 -3.717 1.00 0.00 O ATOM 0 H ASP A 25 -1.727 7.031 -6.101 1.00 0.00 H new ATOM 0 HA ASP A 25 -3.181 4.709 -5.355 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -3.008 6.585 -3.852 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -3.620 7.701 -5.056 1.00 0.00 H new ATOM 346 N LEU A 26 -4.515 6.614 -7.709 1.00 0.00 N ATOM 347 CA LEU A 26 -5.530 6.645 -8.764 1.00 0.00 C ATOM 348 C LEU A 26 -5.349 5.480 -9.738 1.00 0.00 C ATOM 349 O LEU A 26 -6.315 4.801 -10.092 1.00 0.00 O ATOM 350 CB LEU A 26 -5.469 7.977 -9.524 1.00 0.00 C ATOM 351 CG LEU A 26 -6.804 8.482 -10.088 1.00 0.00 C ATOM 352 CD1 LEU A 26 -7.349 7.521 -11.135 1.00 0.00 C ATOM 353 CD2 LEU A 26 -7.817 8.690 -8.968 1.00 0.00 C ATOM 0 H LEU A 26 -3.890 7.420 -7.705 1.00 0.00 H new ATOM 0 HA LEU A 26 -6.507 6.548 -8.291 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -5.067 8.738 -8.855 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.764 7.872 -10.348 1.00 0.00 H new ATOM 0 HG LEU A 26 -6.626 9.443 -10.571 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -8.296 7.901 -11.520 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -6.635 7.431 -11.953 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -7.508 6.542 -10.683 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -8.756 9.048 -9.389 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -7.988 7.745 -8.452 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -7.432 9.425 -8.261 1.00 0.00 H new ATOM 365 N VAL A 27 -4.104 5.248 -10.162 1.00 0.00 N ATOM 366 CA VAL A 27 -3.804 4.157 -11.088 1.00 0.00 C ATOM 367 C VAL A 27 -3.940 2.799 -10.396 1.00 0.00 C ATOM 368 O VAL A 27 -4.469 1.850 -10.977 1.00 0.00 O ATOM 369 CB VAL A 27 -2.393 4.293 -11.715 1.00 0.00 C ATOM 370 CG1 VAL A 27 -1.301 4.233 -10.655 1.00 0.00 C ATOM 371 CG2 VAL A 27 -2.174 3.221 -12.774 1.00 0.00 C ATOM 0 H VAL A 27 -3.293 5.798 -9.880 1.00 0.00 H new ATOM 0 HA VAL A 27 -4.534 4.220 -11.895 1.00 0.00 H new ATOM 0 HB VAL A 27 -2.335 5.271 -12.192 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -0.326 4.332 -11.131 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -1.441 5.046 -9.942 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.354 3.278 -10.131 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -1.178 3.332 -13.203 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -2.265 2.235 -12.318 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -2.922 3.328 -13.560 1.00 0.00 H new ATOM 381 N ARG A 28 -3.473 2.719 -9.147 1.00 0.00 N ATOM 382 CA ARG A 28 -3.556 1.484 -8.367 1.00 0.00 C ATOM 383 C ARG A 28 -5.016 1.084 -8.139 1.00 0.00 C ATOM 384 O ARG A 28 -5.344 -0.103 -8.130 1.00 0.00 O ATOM 385 CB ARG A 28 -2.833 1.646 -7.024 1.00 0.00 C ATOM 386 CG ARG A 28 -2.969 0.444 -6.100 1.00 0.00 C ATOM 387 CD ARG A 28 -4.095 0.643 -5.098 1.00 0.00 C ATOM 388 NE ARG A 28 -4.053 -0.342 -4.014 1.00 0.00 N ATOM 389 CZ ARG A 28 -4.815 -0.282 -2.919 1.00 0.00 C ATOM 390 NH1 ARG A 28 -5.643 0.742 -2.726 1.00 0.00 N ATOM 391 NH2 ARG A 28 -4.742 -1.247 -2.008 1.00 0.00 N ATOM 0 H ARG A 28 -3.033 3.497 -8.655 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.066 0.691 -8.933 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.775 1.829 -7.212 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -3.224 2.528 -6.516 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -3.159 -0.452 -6.691 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -2.031 0.283 -5.569 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -4.031 1.646 -4.677 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -5.053 0.573 -5.613 1.00 0.00 H new ATOM 0 HE ARG A 28 -3.401 -1.122 -4.101 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -5.699 1.490 -3.418 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -6.221 0.779 -1.887 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -4.105 -2.031 -2.146 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -5.323 -1.203 -1.171 1.00 0.00 H new ATOM 405 N ALA A 29 -5.887 2.083 -7.959 1.00 0.00 N ATOM 406 CA ALA A 29 -7.316 1.840 -7.739 1.00 0.00 C ATOM 407 C ALA A 29 -7.927 0.999 -8.863 1.00 0.00 C ATOM 408 O ALA A 29 -8.931 0.317 -8.653 1.00 0.00 O ATOM 409 CB ALA A 29 -8.067 3.157 -7.594 1.00 0.00 C ATOM 0 H ALA A 29 -5.626 3.069 -7.961 1.00 0.00 H new ATOM 0 HA ALA A 29 -7.413 1.275 -6.812 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -9.126 2.956 -7.431 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -7.668 3.712 -6.745 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -7.945 3.747 -8.502 1.00 0.00 H new ATOM 415 N VAL A 30 -7.314 1.037 -10.051 1.00 0.00 N ATOM 416 CA VAL A 30 -7.804 0.258 -11.187 1.00 0.00 C ATOM 417 C VAL A 30 -7.342 -1.205 -11.091 1.00 0.00 C ATOM 418 O VAL A 30 -7.637 -2.013 -11.973 1.00 0.00 O ATOM 419 CB VAL A 30 -7.324 0.854 -12.532 1.00 0.00 C ATOM 420 CG1 VAL A 30 -8.033 0.188 -13.705 1.00 0.00 C ATOM 421 CG2 VAL A 30 -7.539 2.362 -12.563 1.00 0.00 C ATOM 0 H VAL A 30 -6.484 1.596 -10.248 1.00 0.00 H new ATOM 0 HA VAL A 30 -8.893 0.297 -11.153 1.00 0.00 H new ATOM 0 HB VAL A 30 -6.256 0.659 -12.624 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -7.679 0.624 -14.639 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -7.820 -0.881 -13.700 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -9.108 0.344 -13.616 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -7.194 2.759 -13.518 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -8.600 2.581 -12.441 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -6.977 2.826 -11.753 1.00 0.00 H new ATOM 431 N ASP A 31 -6.632 -1.542 -10.004 1.00 0.00 N ATOM 432 CA ASP A 31 -6.144 -2.896 -9.772 1.00 0.00 C ATOM 433 C ASP A 31 -5.354 -3.430 -10.967 1.00 0.00 C ATOM 434 O ASP A 31 -5.793 -4.350 -11.660 1.00 0.00 O ATOM 435 CB ASP A 31 -7.304 -3.831 -9.427 1.00 0.00 C ATOM 436 CG ASP A 31 -6.826 -5.200 -8.973 1.00 0.00 C ATOM 437 OD1 ASP A 31 -5.758 -5.276 -8.324 1.00 0.00 O ATOM 438 OD2 ASP A 31 -7.517 -6.196 -9.271 1.00 0.00 O ATOM 0 H ASP A 31 -6.384 -0.881 -9.268 1.00 0.00 H new ATOM 0 HA ASP A 31 -5.460 -2.858 -8.924 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -7.909 -3.381 -8.640 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -7.948 -3.944 -10.299 1.00 0.00 H new ATOM 443 N LEU A 32 -4.183 -2.843 -11.200 1.00 0.00 N ATOM 444 CA LEU A 32 -3.325 -3.258 -12.308 1.00 0.00 C ATOM 445 C LEU A 32 -2.126 -4.070 -11.805 1.00 0.00 C ATOM 446 O LEU A 32 -1.051 -4.041 -12.409 1.00 0.00 O ATOM 447 CB LEU A 32 -2.844 -2.031 -13.091 1.00 0.00 C ATOM 448 CG LEU A 32 -3.924 -0.990 -13.403 1.00 0.00 C ATOM 449 CD1 LEU A 32 -3.326 0.188 -14.155 1.00 0.00 C ATOM 450 CD2 LEU A 32 -5.059 -1.618 -14.203 1.00 0.00 C ATOM 0 H LEU A 32 -3.806 -2.080 -10.638 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.910 -3.896 -12.970 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -2.049 -1.547 -12.524 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -2.406 -2.368 -14.030 1.00 0.00 H new ATOM 0 HG LEU A 32 -4.332 -0.624 -12.461 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -4.107 0.918 -14.368 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -2.551 0.653 -13.546 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -2.890 -0.161 -15.091 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -5.816 -0.863 -14.415 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -4.668 -2.013 -15.141 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -5.506 -2.428 -13.626 1.00 0.00 H new ATOM 462 N SER A 33 -2.317 -4.798 -10.701 1.00 0.00 N ATOM 463 CA SER A 33 -1.254 -5.615 -10.124 1.00 0.00 C ATOM 464 C SER A 33 -1.612 -7.101 -10.185 1.00 0.00 C ATOM 465 O SER A 33 -2.679 -7.503 -9.720 1.00 0.00 O ATOM 466 CB SER A 33 -0.995 -5.199 -8.673 1.00 0.00 C ATOM 467 OG SER A 33 -0.541 -3.857 -8.600 1.00 0.00 O ATOM 0 H SER A 33 -3.200 -4.836 -10.191 1.00 0.00 H new ATOM 0 HA SER A 33 -0.348 -5.455 -10.709 1.00 0.00 H new ATOM 0 HB2 SER A 33 -1.910 -5.309 -8.091 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.253 -5.862 -8.228 1.00 0.00 H new ATOM 0 HG SER A 33 -0.385 -3.615 -7.663 1.00 0.00 H new ATOM 473 N PRO A 34 -0.717 -7.939 -10.755 1.00 0.00 N ATOM 474 CA PRO A 34 -0.943 -9.388 -10.867 1.00 0.00 C ATOM 475 C PRO A 34 -1.234 -10.047 -9.516 1.00 0.00 C ATOM 476 O PRO A 34 -1.992 -11.015 -9.442 1.00 0.00 O ATOM 477 CB PRO A 34 0.374 -9.917 -11.446 1.00 0.00 C ATOM 478 CG PRO A 34 0.990 -8.746 -12.128 1.00 0.00 C ATOM 479 CD PRO A 34 0.583 -7.542 -11.328 1.00 0.00 C ATOM 0 HA PRO A 34 -1.815 -9.610 -11.482 1.00 0.00 H new ATOM 0 HB2 PRO A 34 1.024 -10.304 -10.661 1.00 0.00 H new ATOM 0 HB3 PRO A 34 0.198 -10.734 -12.146 1.00 0.00 H new ATOM 0 HG2 PRO A 34 2.075 -8.842 -12.165 1.00 0.00 H new ATOM 0 HG3 PRO A 34 0.642 -8.666 -13.158 1.00 0.00 H new ATOM 0 HD2 PRO A 34 1.311 -7.310 -10.551 1.00 0.00 H new ATOM 0 HD3 PRO A 34 0.492 -6.655 -11.954 1.00 0.00 H new ATOM 487 N HIS A 35 -0.627 -9.517 -8.450 1.00 0.00 N ATOM 488 CA HIS A 35 -0.826 -10.056 -7.104 1.00 0.00 C ATOM 489 C HIS A 35 -2.168 -9.611 -6.519 1.00 0.00 C ATOM 490 O HIS A 35 -2.874 -10.417 -5.913 1.00 0.00 O ATOM 491 CB HIS A 35 0.317 -9.627 -6.178 1.00 0.00 C ATOM 492 CG HIS A 35 1.450 -10.608 -6.129 1.00 0.00 C ATOM 493 ND1 HIS A 35 1.499 -11.659 -5.236 1.00 0.00 N ATOM 494 CD2 HIS A 35 2.584 -10.690 -6.865 1.00 0.00 C ATOM 495 CE1 HIS A 35 2.614 -12.343 -5.424 1.00 0.00 C ATOM 496 NE2 HIS A 35 3.288 -11.777 -6.407 1.00 0.00 N ATOM 0 H HIS A 35 0.005 -8.717 -8.494 1.00 0.00 H new ATOM 0 HA HIS A 35 -0.832 -11.143 -7.181 1.00 0.00 H new ATOM 0 HB2 HIS A 35 0.698 -8.661 -6.509 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.075 -9.487 -5.171 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.880 -10.025 -7.663 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.921 -13.216 -4.868 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.187 -12.095 -6.769 1.00 0.00 H new ATOM 505 N GLU A 36 -2.511 -8.329 -6.709 1.00 0.00 N ATOM 506 CA GLU A 36 -3.767 -7.769 -6.204 1.00 0.00 C ATOM 507 C GLU A 36 -3.938 -8.055 -4.710 1.00 0.00 C ATOM 508 O GLU A 36 -4.508 -9.078 -4.320 1.00 0.00 O ATOM 509 CB GLU A 36 -4.959 -8.323 -6.992 1.00 0.00 C ATOM 510 CG GLU A 36 -6.303 -7.754 -6.549 1.00 0.00 C ATOM 511 CD GLU A 36 -7.374 -8.810 -6.312 1.00 0.00 C ATOM 512 OE1 GLU A 36 -7.147 -9.993 -6.647 1.00 0.00 O ATOM 513 OE2 GLU A 36 -8.451 -8.446 -5.792 1.00 0.00 O ATOM 0 H GLU A 36 -1.930 -7.659 -7.213 1.00 0.00 H new ATOM 0 HA GLU A 36 -3.730 -6.688 -6.340 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -4.815 -8.109 -8.051 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -4.981 -9.408 -6.886 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -6.160 -7.184 -5.631 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -6.658 -7.055 -7.306 1.00 0.00 H new ATOM 520 N VAL A 37 -3.435 -7.146 -3.877 1.00 0.00 N ATOM 521 CA VAL A 37 -3.523 -7.306 -2.428 1.00 0.00 C ATOM 522 C VAL A 37 -4.219 -6.113 -1.772 1.00 0.00 C ATOM 523 O VAL A 37 -4.268 -5.019 -2.341 1.00 0.00 O ATOM 524 CB VAL A 37 -2.124 -7.478 -1.802 1.00 0.00 C ATOM 525 CG1 VAL A 37 -1.472 -8.764 -2.284 1.00 0.00 C ATOM 526 CG2 VAL A 37 -1.243 -6.278 -2.119 1.00 0.00 C ATOM 0 H VAL A 37 -2.964 -6.294 -4.180 1.00 0.00 H new ATOM 0 HA VAL A 37 -4.114 -8.204 -2.247 1.00 0.00 H new ATOM 0 HB VAL A 37 -2.241 -7.541 -0.720 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -0.486 -8.865 -1.830 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -2.091 -9.615 -1.999 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -1.370 -8.736 -3.369 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -0.261 -6.419 -1.668 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -1.136 -6.180 -3.199 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -1.701 -5.374 -1.716 1.00 0.00 H new ATOM 536 N THR A 38 -4.751 -6.333 -0.568 1.00 0.00 N ATOM 537 CA THR A 38 -5.442 -5.280 0.175 1.00 0.00 C ATOM 538 C THR A 38 -4.515 -4.651 1.213 1.00 0.00 C ATOM 539 O THR A 38 -4.072 -5.321 2.149 1.00 0.00 O ATOM 540 CB THR A 38 -6.692 -5.835 0.869 1.00 0.00 C ATOM 541 OG1 THR A 38 -7.303 -6.850 0.089 1.00 0.00 O ATOM 542 CG2 THR A 38 -7.741 -4.778 1.147 1.00 0.00 C ATOM 0 H THR A 38 -4.716 -7.232 -0.087 1.00 0.00 H new ATOM 0 HA THR A 38 -5.744 -4.514 -0.539 1.00 0.00 H new ATOM 0 HB THR A 38 -6.335 -6.234 1.818 1.00 0.00 H new ATOM 0 HG1 THR A 38 -8.096 -7.188 0.555 1.00 0.00 H new ATOM 0 HG21 THR A 38 -8.599 -5.237 1.639 1.00 0.00 H new ATOM 0 HG22 THR A 38 -7.320 -4.009 1.795 1.00 0.00 H new ATOM 0 HG23 THR A 38 -8.060 -4.326 0.208 1.00 0.00 H new ATOM 550 N VAL A 39 -4.234 -3.359 1.047 1.00 0.00 N ATOM 551 CA VAL A 39 -3.369 -2.635 1.974 1.00 0.00 C ATOM 552 C VAL A 39 -4.173 -1.630 2.795 1.00 0.00 C ATOM 553 O VAL A 39 -5.013 -0.906 2.253 1.00 0.00 O ATOM 554 CB VAL A 39 -2.229 -1.894 1.233 1.00 0.00 C ATOM 555 CG1 VAL A 39 -2.784 -0.853 0.269 1.00 0.00 C ATOM 556 CG2 VAL A 39 -1.275 -1.248 2.229 1.00 0.00 C ATOM 0 H VAL A 39 -4.594 -2.793 0.278 1.00 0.00 H new ATOM 0 HA VAL A 39 -2.926 -3.376 2.640 1.00 0.00 H new ATOM 0 HB VAL A 39 -1.675 -2.629 0.649 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -1.960 -0.349 -0.236 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -3.418 -1.343 -0.470 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -3.372 -0.121 0.823 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -0.481 -0.732 1.690 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.821 -0.532 2.844 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -0.840 -2.017 2.867 1.00 0.00 H new ATOM 566 N LEU A 40 -3.912 -1.584 4.100 1.00 0.00 N ATOM 567 CA LEU A 40 -4.616 -0.660 4.983 1.00 0.00 C ATOM 568 C LEU A 40 -3.644 0.340 5.608 1.00 0.00 C ATOM 569 O LEU A 40 -2.659 -0.050 6.233 1.00 0.00 O ATOM 570 CB LEU A 40 -5.365 -1.428 6.080 1.00 0.00 C ATOM 571 CG LEU A 40 -4.526 -2.444 6.864 1.00 0.00 C ATOM 572 CD1 LEU A 40 -5.004 -2.530 8.305 1.00 0.00 C ATOM 573 CD2 LEU A 40 -4.581 -3.814 6.200 1.00 0.00 C ATOM 0 H LEU A 40 -3.222 -2.173 4.566 1.00 0.00 H new ATOM 0 HA LEU A 40 -5.342 -0.108 4.386 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -5.782 -0.708 6.783 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -6.205 -1.952 5.624 1.00 0.00 H new ATOM 0 HG LEU A 40 -3.490 -2.106 6.864 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -4.397 -3.256 8.847 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -4.910 -1.553 8.779 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -6.048 -2.843 8.324 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -3.979 -4.520 6.772 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -5.614 -4.161 6.167 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -4.190 -3.742 5.185 1.00 0.00 H new ATOM 585 N VAL A 41 -3.937 1.630 5.436 1.00 0.00 N ATOM 586 CA VAL A 41 -3.101 2.698 5.983 1.00 0.00 C ATOM 587 C VAL A 41 -3.957 3.687 6.767 1.00 0.00 C ATOM 588 O VAL A 41 -4.982 4.158 6.271 1.00 0.00 O ATOM 589 CB VAL A 41 -2.340 3.462 4.874 1.00 0.00 C ATOM 590 CG1 VAL A 41 -1.364 4.465 5.480 1.00 0.00 C ATOM 591 CG2 VAL A 41 -1.609 2.498 3.948 1.00 0.00 C ATOM 0 H VAL A 41 -4.752 1.961 4.919 1.00 0.00 H new ATOM 0 HA VAL A 41 -2.370 2.228 6.641 1.00 0.00 H new ATOM 0 HB VAL A 41 -3.073 4.010 4.282 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.840 4.991 4.682 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.912 5.184 6.089 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.641 3.938 6.103 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.083 3.062 3.178 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -0.892 1.914 4.524 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.329 1.828 3.479 1.00 0.00 H new ATOM 759 N GLU A 53 4.399 11.883 1.210 1.00 0.00 N ATOM 760 CA GLU A 53 3.327 11.431 2.101 1.00 0.00 C ATOM 761 C GLU A 53 3.122 9.920 1.983 1.00 0.00 C ATOM 762 O GLU A 53 2.226 9.454 1.275 1.00 0.00 O ATOM 763 CB GLU A 53 2.014 12.167 1.799 1.00 0.00 C ATOM 764 CG GLU A 53 2.176 13.670 1.601 1.00 0.00 C ATOM 765 CD GLU A 53 1.254 14.486 2.490 1.00 0.00 C ATOM 766 OE1 GLU A 53 0.040 14.189 2.524 1.00 0.00 O ATOM 767 OE2 GLU A 53 1.746 15.426 3.150 1.00 0.00 O ATOM 0 HA GLU A 53 3.626 11.663 3.123 1.00 0.00 H new ATOM 0 HB2 GLU A 53 1.568 11.739 0.901 1.00 0.00 H new ATOM 0 HB3 GLU A 53 1.315 11.992 2.617 1.00 0.00 H new ATOM 0 HG2 GLU A 53 3.210 13.949 1.805 1.00 0.00 H new ATOM 0 HG3 GLU A 53 1.979 13.917 0.558 1.00 0.00 H new ATOM 774 N VAL A 54 3.969 9.164 2.680 1.00 0.00 N ATOM 775 CA VAL A 54 3.901 7.705 2.664 1.00 0.00 C ATOM 776 C VAL A 54 3.832 7.134 4.079 1.00 0.00 C ATOM 777 O VAL A 54 4.170 7.810 5.053 1.00 0.00 O ATOM 778 CB VAL A 54 5.119 7.079 1.949 1.00 0.00 C ATOM 779 CG1 VAL A 54 5.066 7.343 0.452 1.00 0.00 C ATOM 780 CG2 VAL A 54 6.423 7.595 2.546 1.00 0.00 C ATOM 0 H VAL A 54 4.714 9.541 3.266 1.00 0.00 H new ATOM 0 HA VAL A 54 2.992 7.452 2.118 1.00 0.00 H new ATOM 0 HB VAL A 54 5.081 6.000 2.101 1.00 0.00 H new ATOM 0 HG11 VAL A 54 5.935 6.892 -0.028 1.00 0.00 H new ATOM 0 HG12 VAL A 54 4.156 6.909 0.038 1.00 0.00 H new ATOM 0 HG13 VAL A 54 5.069 8.418 0.272 1.00 0.00 H new ATOM 0 HG21 VAL A 54 7.266 7.140 2.026 1.00 0.00 H new ATOM 0 HG22 VAL A 54 6.470 8.678 2.435 1.00 0.00 H new ATOM 0 HG23 VAL A 54 6.466 7.336 3.604 1.00 0.00 H new ATOM 790 N ASP A 55 3.407 5.877 4.172 1.00 0.00 N ATOM 791 CA ASP A 55 3.302 5.183 5.452 1.00 0.00 C ATOM 792 C ASP A 55 3.546 3.689 5.259 1.00 0.00 C ATOM 793 O ASP A 55 3.140 3.118 4.246 1.00 0.00 O ATOM 794 CB ASP A 55 1.922 5.410 6.077 1.00 0.00 C ATOM 795 CG ASP A 55 1.925 6.526 7.105 1.00 0.00 C ATOM 796 OD1 ASP A 55 2.580 6.365 8.156 1.00 0.00 O ATOM 797 OD2 ASP A 55 1.271 7.561 6.858 1.00 0.00 O ATOM 0 H ASP A 55 3.128 5.314 3.369 1.00 0.00 H new ATOM 0 HA ASP A 55 4.059 5.585 6.125 1.00 0.00 H new ATOM 0 HB2 ASP A 55 1.205 5.647 5.291 1.00 0.00 H new ATOM 0 HB3 ASP A 55 1.584 4.487 6.549 1.00 0.00 H new ATOM 802 N ARG A 56 4.196 3.055 6.234 1.00 0.00 N ATOM 803 CA ARG A 56 4.480 1.623 6.149 1.00 0.00 C ATOM 804 C ARG A 56 3.376 0.831 6.840 1.00 0.00 C ATOM 805 O ARG A 56 3.053 1.071 8.005 1.00 0.00 O ATOM 806 CB ARG A 56 5.833 1.297 6.794 1.00 0.00 C ATOM 807 CG ARG A 56 6.062 -0.194 7.014 1.00 0.00 C ATOM 808 CD ARG A 56 7.404 -0.462 7.680 1.00 0.00 C ATOM 809 NE ARG A 56 7.262 -1.230 8.918 1.00 0.00 N ATOM 810 CZ ARG A 56 8.289 -1.724 9.617 1.00 0.00 C ATOM 811 NH1 ARG A 56 9.540 -1.525 9.211 1.00 0.00 N ATOM 812 NH2 ARG A 56 8.063 -2.415 10.728 1.00 0.00 N ATOM 0 H ARG A 56 4.533 3.505 7.085 1.00 0.00 H new ATOM 0 HA ARG A 56 4.521 1.344 5.096 1.00 0.00 H new ATOM 0 HB2 ARG A 56 6.631 1.689 6.163 1.00 0.00 H new ATOM 0 HB3 ARG A 56 5.902 1.812 7.752 1.00 0.00 H new ATOM 0 HG2 ARG A 56 5.261 -0.598 7.633 1.00 0.00 H new ATOM 0 HG3 ARG A 56 6.020 -0.714 6.057 1.00 0.00 H new ATOM 0 HD2 ARG A 56 8.049 -1.005 6.989 1.00 0.00 H new ATOM 0 HD3 ARG A 56 7.896 0.486 7.897 1.00 0.00 H new ATOM 0 HE ARG A 56 6.320 -1.399 9.270 1.00 0.00 H new ATOM 0 HH11 ARG A 56 9.721 -0.992 8.360 1.00 0.00 H new ATOM 0 HH12 ARG A 56 10.318 -1.905 9.750 1.00 0.00 H new ATOM 0 HH21 ARG A 56 7.107 -2.569 11.047 1.00 0.00 H new ATOM 0 HH22 ARG A 56 8.846 -2.792 11.262 1.00 0.00 H new ATOM 826 N VAL A 57 2.791 -0.099 6.095 1.00 0.00 N ATOM 827 CA VAL A 57 1.701 -0.931 6.594 1.00 0.00 C ATOM 828 C VAL A 57 1.883 -2.390 6.180 1.00 0.00 C ATOM 829 O VAL A 57 2.731 -2.703 5.346 1.00 0.00 O ATOM 830 CB VAL A 57 0.338 -0.417 6.089 1.00 0.00 C ATOM 831 CG1 VAL A 57 -0.053 0.861 6.818 1.00 0.00 C ATOM 832 CG2 VAL A 57 0.374 -0.189 4.584 1.00 0.00 C ATOM 0 H VAL A 57 3.057 -0.298 5.131 1.00 0.00 H new ATOM 0 HA VAL A 57 1.722 -0.871 7.682 1.00 0.00 H new ATOM 0 HB VAL A 57 -0.415 -1.176 6.300 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -1.018 1.210 6.449 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -0.124 0.663 7.887 1.00 0.00 H new ATOM 0 HG13 VAL A 57 0.702 1.627 6.640 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -0.597 0.174 4.248 1.00 0.00 H new ATOM 0 HG22 VAL A 57 1.139 0.550 4.346 1.00 0.00 H new ATOM 0 HG23 VAL A 57 0.606 -1.127 4.079 1.00 0.00 H new ATOM 842 N LYS A 58 1.086 -3.279 6.767 1.00 0.00 N ATOM 843 CA LYS A 58 1.166 -4.706 6.452 1.00 0.00 C ATOM 844 C LYS A 58 0.035 -5.112 5.508 1.00 0.00 C ATOM 845 O LYS A 58 -1.138 -4.850 5.778 1.00 0.00 O ATOM 846 CB LYS A 58 1.115 -5.549 7.731 1.00 0.00 C ATOM 847 CG LYS A 58 0.153 -5.017 8.783 1.00 0.00 C ATOM 848 CD LYS A 58 0.187 -5.861 10.049 1.00 0.00 C ATOM 849 CE LYS A 58 1.548 -5.790 10.727 1.00 0.00 C ATOM 850 NZ LYS A 58 1.549 -6.463 12.057 1.00 0.00 N ATOM 0 H LYS A 58 0.379 -3.039 7.462 1.00 0.00 H new ATOM 0 HA LYS A 58 2.119 -4.889 5.955 1.00 0.00 H new ATOM 0 HB2 LYS A 58 0.827 -6.568 7.472 1.00 0.00 H new ATOM 0 HB3 LYS A 58 2.115 -5.600 8.161 1.00 0.00 H new ATOM 0 HG2 LYS A 58 0.411 -3.986 9.025 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -0.859 -5.006 8.379 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -0.583 -5.516 10.739 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -0.045 -6.897 9.804 1.00 0.00 H new ATOM 0 HE2 LYS A 58 2.297 -6.255 10.086 1.00 0.00 H new ATOM 0 HE3 LYS A 58 1.837 -4.746 10.849 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 2.495 -6.390 12.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 0.854 -6.004 12.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 1.299 -7.466 11.939 1.00 0.00 H new ATOM 864 N VAL A 59 0.405 -5.740 4.393 1.00 0.00 N ATOM 865 CA VAL A 59 -0.562 -6.175 3.388 1.00 0.00 C ATOM 866 C VAL A 59 -0.641 -7.698 3.313 1.00 0.00 C ATOM 867 O VAL A 59 0.373 -8.386 3.427 1.00 0.00 O ATOM 868 CB VAL A 59 -0.200 -5.626 1.992 1.00 0.00 C ATOM 869 CG1 VAL A 59 -1.251 -6.018 0.964 1.00 0.00 C ATOM 870 CG2 VAL A 59 -0.033 -4.117 2.038 1.00 0.00 C ATOM 0 H VAL A 59 1.374 -5.960 4.163 1.00 0.00 H new ATOM 0 HA VAL A 59 -1.531 -5.780 3.693 1.00 0.00 H new ATOM 0 HB VAL A 59 0.749 -6.068 1.690 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -0.973 -5.619 -0.011 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -1.316 -7.105 0.906 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -2.218 -5.612 1.260 1.00 0.00 H new ATOM 0 HG21 VAL A 59 0.222 -3.749 1.044 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -0.965 -3.658 2.367 1.00 0.00 H new ATOM 0 HG23 VAL A 59 0.764 -3.860 2.736 1.00 0.00 H new ATOM 880 N LEU A 60 -1.851 -8.217 3.110 1.00 0.00 N ATOM 881 CA LEU A 60 -2.058 -9.660 3.008 1.00 0.00 C ATOM 882 C LEU A 60 -2.036 -10.110 1.547 1.00 0.00 C ATOM 883 O LEU A 60 -2.574 -9.431 0.671 1.00 0.00 O ATOM 884 CB LEU A 60 -3.378 -10.078 3.674 1.00 0.00 C ATOM 885 CG LEU A 60 -4.641 -9.366 3.169 1.00 0.00 C ATOM 886 CD1 LEU A 60 -5.132 -9.991 1.871 1.00 0.00 C ATOM 887 CD2 LEU A 60 -5.736 -9.415 4.225 1.00 0.00 C ATOM 0 H LEU A 60 -2.701 -7.661 3.013 1.00 0.00 H new ATOM 0 HA LEU A 60 -1.239 -10.150 3.535 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -3.509 -11.151 3.534 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -3.292 -9.905 4.747 1.00 0.00 H new ATOM 0 HG LEU A 60 -4.389 -8.324 2.974 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -6.028 -9.470 1.532 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -4.355 -9.909 1.111 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -5.365 -11.042 2.039 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -6.625 -8.906 3.852 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -5.980 -10.454 4.448 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -5.389 -8.921 5.132 1.00 0.00 H new ATOM 899 N ARG A 61 -1.403 -11.258 1.294 1.00 0.00 N ATOM 900 CA ARG A 61 -1.304 -11.807 -0.061 1.00 0.00 C ATOM 901 C ARG A 61 -2.693 -12.073 -0.651 1.00 0.00 C ATOM 902 O ARG A 61 -3.575 -12.598 0.033 1.00 0.00 O ATOM 903 CB ARG A 61 -0.476 -13.102 -0.058 1.00 0.00 C ATOM 904 CG ARG A 61 -0.943 -14.136 0.958 1.00 0.00 C ATOM 905 CD ARG A 61 -0.261 -15.480 0.742 1.00 0.00 C ATOM 906 NE ARG A 61 0.195 -16.074 1.999 1.00 0.00 N ATOM 907 CZ ARG A 61 -0.613 -16.665 2.885 1.00 0.00 C ATOM 908 NH1 ARG A 61 -1.921 -16.760 2.651 1.00 0.00 N ATOM 909 NH2 ARG A 61 -0.110 -17.166 4.010 1.00 0.00 N ATOM 0 H ARG A 61 -0.951 -11.826 2.010 1.00 0.00 H new ATOM 0 HA ARG A 61 -0.802 -11.068 -0.685 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -0.510 -13.545 -1.053 1.00 0.00 H new ATOM 0 HB3 ARG A 61 0.566 -12.854 0.145 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -0.732 -13.778 1.966 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -2.023 -14.259 0.883 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -0.954 -16.162 0.249 1.00 0.00 H new ATOM 0 HD3 ARG A 61 0.590 -15.351 0.073 1.00 0.00 H new ATOM 0 HE ARG A 61 1.192 -16.035 2.213 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -2.314 -16.380 1.790 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -2.530 -17.213 3.333 1.00 0.00 H new ATOM 0 HH21 ARG A 61 0.891 -17.099 4.196 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -0.725 -17.617 4.687 1.00 0.00 H new