USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 353 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 23 SER OG : rot -25:sc= -0.575 USER MOD Set 1.2: A 38 MET CE :methyl -118:sc= -0.425 (180deg=-4.69!) USER MOD Set 2.1: A 31 ASN : amide:sc= -3.85 K(o=-3.9,f=-4.6!) USER MOD Set 2.2: A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 ASN : amide:sc= -0.571 X(o=-0.57,f=-0.17) USER MOD Single : A 1 ASN N :NH3+ -139:sc= 0.0725 (180deg=-0.347) USER MOD Single : A 5 THR OG1 : rot -42:sc= 0.0305 USER MOD Single : A 9 MET CE :methyl 170:sc= -0.638 (180deg=-0.983) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -0.106 X(o=-0.11,f=0) USER MOD Single : A 26 ASN : amide:sc= -4.55! C(o=-4.6!,f=-4!) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot -120:sc= -0.686 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -20.895 22.692 -7.203 1.00 0.00 N ATOM 2 CA ASN A 1 -19.631 22.131 -7.761 1.00 0.00 C ATOM 3 C ASN A 1 -19.875 20.696 -8.223 1.00 0.00 C ATOM 4 O ASN A 1 -20.921 20.125 -7.987 1.00 0.00 O ATOM 5 CB ASN A 1 -18.548 22.138 -6.681 1.00 0.00 C ATOM 6 CG ASN A 1 -18.392 23.554 -6.127 1.00 0.00 C ATOM 7 OD1 ASN A 1 -18.257 23.742 -4.935 1.00 0.00 O ATOM 8 ND2 ASN A 1 -18.410 24.568 -6.950 1.00 0.00 N ATOM 0 H1 ASN A 1 -21.006 23.677 -7.517 1.00 0.00 H new ATOM 0 H2 ASN A 1 -21.702 22.129 -7.538 1.00 0.00 H new ATOM 0 H3 ASN A 1 -20.859 22.662 -6.164 1.00 0.00 H new ATOM 0 HA ASN A 1 -19.306 22.738 -8.606 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -18.814 21.449 -5.879 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -17.602 21.792 -7.097 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -18.311 25.518 -6.591 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -18.523 24.410 -7.951 1.00 0.00 H new ATOM 14 N ASP A 2 -18.915 20.107 -8.875 1.00 0.00 N ATOM 15 CA ASP A 2 -19.090 18.707 -9.346 1.00 0.00 C ATOM 16 C ASP A 2 -19.194 17.777 -8.136 1.00 0.00 C ATOM 17 O ASP A 2 -18.531 17.964 -7.138 1.00 0.00 O ATOM 18 CB ASP A 2 -17.883 18.302 -10.194 1.00 0.00 C ATOM 19 CG ASP A 2 -17.880 19.107 -11.495 1.00 0.00 C ATOM 20 OD1 ASP A 2 -18.880 19.746 -11.772 1.00 0.00 O ATOM 21 OD2 ASP A 2 -16.880 19.067 -12.189 1.00 0.00 O ATOM 0 H ASP A 2 -18.017 20.534 -9.102 1.00 0.00 H new ATOM 0 HA ASP A 2 -19.998 18.633 -9.945 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -16.961 18.481 -9.641 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -17.921 17.235 -10.414 1.00 0.00 H new ATOM 26 N ILE A 3 -20.019 16.773 -8.220 1.00 0.00 N ATOM 27 CA ILE A 3 -20.152 15.828 -7.077 1.00 0.00 C ATOM 28 C ILE A 3 -18.951 14.883 -7.079 1.00 0.00 C ATOM 29 O ILE A 3 -18.881 13.945 -6.308 1.00 0.00 O ATOM 30 CB ILE A 3 -21.441 15.019 -7.222 1.00 0.00 C ATOM 31 CG1 ILE A 3 -22.640 15.967 -7.232 1.00 0.00 C ATOM 32 CG2 ILE A 3 -21.569 14.050 -6.044 1.00 0.00 C ATOM 33 CD1 ILE A 3 -23.900 15.188 -7.613 1.00 0.00 C ATOM 0 H ILE A 3 -20.606 16.565 -9.028 1.00 0.00 H new ATOM 0 HA ILE A 3 -20.187 16.384 -6.140 1.00 0.00 H new ATOM 0 HB ILE A 3 -21.414 14.457 -8.156 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -22.765 16.424 -6.250 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -22.471 16.777 -7.942 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -22.488 13.472 -6.146 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -20.714 13.374 -6.035 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -21.596 14.613 -5.111 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -24.756 15.862 -7.621 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -23.773 14.752 -8.604 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -24.070 14.394 -6.886 1.00 0.00 H new ATOM 45 N ARG A 4 -18.003 15.122 -7.945 1.00 0.00 N ATOM 46 CA ARG A 4 -16.807 14.237 -8.000 1.00 0.00 C ATOM 47 C ARG A 4 -15.900 14.544 -6.812 1.00 0.00 C ATOM 48 O ARG A 4 -14.887 13.906 -6.610 1.00 0.00 O ATOM 49 CB ARG A 4 -16.036 14.493 -9.296 1.00 0.00 C ATOM 50 CG ARG A 4 -16.919 14.144 -10.493 1.00 0.00 C ATOM 51 CD ARG A 4 -16.119 14.315 -11.783 1.00 0.00 C ATOM 52 NE ARG A 4 -17.033 14.203 -12.952 1.00 0.00 N ATOM 53 CZ ARG A 4 -16.720 14.782 -14.077 1.00 0.00 C ATOM 54 NH1 ARG A 4 -15.596 15.438 -14.177 1.00 0.00 N ATOM 55 NH2 ARG A 4 -17.523 14.701 -15.100 1.00 0.00 N ATOM 0 H ARG A 4 -18.006 15.891 -8.615 1.00 0.00 H new ATOM 0 HA ARG A 4 -17.126 13.195 -7.966 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -15.730 15.538 -9.349 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -15.126 13.893 -9.315 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -17.277 13.118 -10.408 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -17.798 14.788 -10.510 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -15.621 15.285 -11.789 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -15.339 13.556 -11.843 1.00 0.00 H new ATOM 0 HE ARG A 4 -17.902 13.675 -12.873 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -14.966 15.496 -13.377 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -15.347 15.893 -15.056 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -18.399 14.184 -15.021 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -17.276 15.155 -15.979 1.00 0.00 H new ATOM 69 N THR A 5 -16.259 15.515 -6.024 1.00 0.00 N ATOM 70 CA THR A 5 -15.423 15.866 -4.850 1.00 0.00 C ATOM 71 C THR A 5 -15.897 15.066 -3.635 1.00 0.00 C ATOM 72 O THR A 5 -15.315 15.131 -2.571 1.00 0.00 O ATOM 73 CB THR A 5 -15.555 17.361 -4.567 1.00 0.00 C ATOM 74 OG1 THR A 5 -14.457 17.791 -3.774 1.00 0.00 O ATOM 75 CG2 THR A 5 -16.865 17.626 -3.819 1.00 0.00 C ATOM 0 H THR A 5 -17.099 16.082 -6.144 1.00 0.00 H new ATOM 0 HA THR A 5 -14.379 15.627 -5.054 1.00 0.00 H new ATOM 0 HB THR A 5 -15.559 17.911 -5.508 1.00 0.00 H new ATOM 0 HG1 THR A 5 -14.271 17.122 -3.082 1.00 0.00 H new ATOM 0 HG21 THR A 5 -16.959 18.693 -3.617 1.00 0.00 H new ATOM 0 HG22 THR A 5 -17.706 17.297 -4.430 1.00 0.00 H new ATOM 0 HG23 THR A 5 -16.864 17.077 -2.877 1.00 0.00 H new ATOM 83 N ALA A 6 -16.948 14.307 -3.789 1.00 0.00 N ATOM 84 CA ALA A 6 -17.457 13.497 -2.648 1.00 0.00 C ATOM 85 C ALA A 6 -16.583 12.247 -2.481 1.00 0.00 C ATOM 86 O ALA A 6 -16.783 11.453 -1.585 1.00 0.00 O ATOM 87 CB ALA A 6 -18.905 13.081 -2.928 1.00 0.00 C ATOM 0 H ALA A 6 -17.476 14.214 -4.657 1.00 0.00 H new ATOM 0 HA ALA A 6 -17.421 14.088 -1.733 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -19.281 12.488 -2.094 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -19.523 13.971 -3.047 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -18.943 12.488 -3.842 1.00 0.00 H new ATOM 93 N ALA A 7 -15.617 12.071 -3.344 1.00 0.00 N ATOM 94 CA ALA A 7 -14.729 10.874 -3.247 1.00 0.00 C ATOM 95 C ALA A 7 -14.134 10.781 -1.842 1.00 0.00 C ATOM 96 O ALA A 7 -13.781 11.775 -1.238 1.00 0.00 O ATOM 97 CB ALA A 7 -13.596 11.002 -4.267 1.00 0.00 C ATOM 0 H ALA A 7 -15.404 12.706 -4.114 1.00 0.00 H new ATOM 0 HA ALA A 7 -15.312 9.976 -3.451 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -12.945 10.130 -4.199 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -14.016 11.065 -5.271 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -13.019 11.903 -4.058 1.00 0.00 H new ATOM 103 N ASP A 8 -14.022 9.589 -1.316 1.00 0.00 N ATOM 104 CA ASP A 8 -13.449 9.420 0.050 1.00 0.00 C ATOM 105 C ASP A 8 -12.103 8.695 -0.031 1.00 0.00 C ATOM 106 O ASP A 8 -11.569 8.252 0.966 1.00 0.00 O ATOM 107 CB ASP A 8 -14.412 8.600 0.905 1.00 0.00 C ATOM 108 CG ASP A 8 -15.664 9.427 1.197 1.00 0.00 C ATOM 109 OD1 ASP A 8 -15.646 10.613 0.913 1.00 0.00 O ATOM 110 OD2 ASP A 8 -16.620 8.861 1.704 1.00 0.00 O ATOM 0 H ASP A 8 -14.304 8.723 -1.776 1.00 0.00 H new ATOM 0 HA ASP A 8 -13.300 10.403 0.498 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -14.683 7.681 0.386 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -13.929 8.309 1.838 1.00 0.00 H new ATOM 115 N MET A 9 -11.550 8.564 -1.204 1.00 0.00 N ATOM 116 CA MET A 9 -10.241 7.862 -1.331 1.00 0.00 C ATOM 117 C MET A 9 -9.148 8.703 -0.674 1.00 0.00 C ATOM 118 O MET A 9 -7.970 8.454 -0.841 1.00 0.00 O ATOM 119 CB MET A 9 -9.913 7.655 -2.811 1.00 0.00 C ATOM 120 CG MET A 9 -10.712 6.467 -3.348 1.00 0.00 C ATOM 121 SD MET A 9 -9.592 5.078 -3.669 1.00 0.00 S ATOM 122 CE MET A 9 -8.991 4.853 -1.975 1.00 0.00 C ATOM 0 H MET A 9 -11.945 8.911 -2.078 1.00 0.00 H new ATOM 0 HA MET A 9 -10.298 6.892 -0.836 1.00 0.00 H new ATOM 0 HB2 MET A 9 -10.154 8.555 -3.377 1.00 0.00 H new ATOM 0 HB3 MET A 9 -8.845 7.476 -2.936 1.00 0.00 H new ATOM 0 HG2 MET A 9 -11.475 6.173 -2.627 1.00 0.00 H new ATOM 0 HG3 MET A 9 -11.231 6.749 -4.264 1.00 0.00 H new ATOM 0 HE1 MET A 9 -8.418 3.928 -1.912 1.00 0.00 H new ATOM 0 HE2 MET A 9 -8.354 5.694 -1.700 1.00 0.00 H new ATOM 0 HE3 MET A 9 -9.839 4.802 -1.292 1.00 0.00 H new ATOM 132 N GLU A 10 -9.533 9.696 0.073 1.00 0.00 N ATOM 133 CA GLU A 10 -8.530 10.561 0.751 1.00 0.00 C ATOM 134 C GLU A 10 -7.822 9.768 1.847 1.00 0.00 C ATOM 135 O GLU A 10 -6.705 10.066 2.219 1.00 0.00 O ATOM 136 CB GLU A 10 -9.238 11.759 1.375 1.00 0.00 C ATOM 137 CG GLU A 10 -8.200 12.699 1.986 1.00 0.00 C ATOM 138 CD GLU A 10 -8.910 13.840 2.712 1.00 0.00 C ATOM 139 OE1 GLU A 10 -10.129 13.872 2.671 1.00 0.00 O ATOM 140 OE2 GLU A 10 -8.223 14.657 3.301 1.00 0.00 O ATOM 0 H GLU A 10 -10.506 9.948 0.245 1.00 0.00 H new ATOM 0 HA GLU A 10 -7.797 10.904 0.021 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.821 12.285 0.619 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -9.937 11.424 2.141 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -7.563 12.152 2.681 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -7.551 13.098 1.206 1.00 0.00 H new ATOM 147 N HIS A 11 -8.464 8.768 2.375 1.00 0.00 N ATOM 148 CA HIS A 11 -7.830 7.970 3.454 1.00 0.00 C ATOM 149 C HIS A 11 -7.284 6.672 2.863 1.00 0.00 C ATOM 150 O HIS A 11 -8.007 5.889 2.277 1.00 0.00 O ATOM 151 CB HIS A 11 -8.878 7.651 4.525 1.00 0.00 C ATOM 152 CG HIS A 11 -9.398 8.933 5.118 1.00 0.00 C ATOM 153 ND1 HIS A 11 -10.629 9.469 4.758 1.00 0.00 N ATOM 154 CD2 HIS A 11 -8.869 9.800 6.043 1.00 0.00 C ATOM 155 CE1 HIS A 11 -10.797 10.606 5.458 1.00 0.00 C ATOM 156 NE2 HIS A 11 -9.754 10.850 6.252 1.00 0.00 N ATOM 0 H HIS A 11 -9.401 8.469 2.105 1.00 0.00 H new ATOM 0 HA HIS A 11 -7.013 8.534 3.904 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -9.698 7.081 4.088 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -8.438 7.029 5.305 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -7.913 9.683 6.532 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -11.667 11.241 5.386 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -9.631 11.643 6.882 1.00 0.00 H new ATOM 165 N CYS A 12 -6.011 6.438 3.013 1.00 0.00 N ATOM 166 CA CYS A 12 -5.413 5.192 2.466 1.00 0.00 C ATOM 167 C CYS A 12 -5.460 4.111 3.538 1.00 0.00 C ATOM 168 O CYS A 12 -5.234 4.371 4.702 1.00 0.00 O ATOM 169 CB CYS A 12 -3.959 5.450 2.075 1.00 0.00 C ATOM 170 SG CYS A 12 -3.892 6.736 0.807 1.00 0.00 S ATOM 0 H CYS A 12 -5.358 7.058 3.492 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.972 4.871 1.587 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -3.386 5.757 2.950 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.504 4.533 1.702 1.00 0.00 H new ATOM 175 N ALA A 13 -5.761 2.906 3.164 1.00 0.00 N ATOM 176 CA ALA A 13 -5.826 1.822 4.176 1.00 0.00 C ATOM 177 C ALA A 13 -5.165 0.561 3.628 1.00 0.00 C ATOM 178 O ALA A 13 -5.159 0.314 2.438 1.00 0.00 O ATOM 179 CB ALA A 13 -7.286 1.540 4.514 1.00 0.00 C ATOM 0 H ALA A 13 -5.965 2.623 2.205 1.00 0.00 H new ATOM 0 HA ALA A 13 -5.297 2.131 5.078 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.340 0.744 5.257 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.748 2.443 4.914 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.815 1.231 3.612 1.00 0.00 H new ATOM 185 N ASP A 14 -4.612 -0.246 4.490 1.00 0.00 N ATOM 186 CA ASP A 14 -3.957 -1.496 4.022 1.00 0.00 C ATOM 187 C ASP A 14 -5.029 -2.531 3.676 1.00 0.00 C ATOM 188 O ASP A 14 -6.091 -2.560 4.265 1.00 0.00 O ATOM 189 CB ASP A 14 -3.052 -2.042 5.128 1.00 0.00 C ATOM 190 CG ASP A 14 -3.895 -2.383 6.358 1.00 0.00 C ATOM 191 OD1 ASP A 14 -5.108 -2.368 6.244 1.00 0.00 O ATOM 192 OD2 ASP A 14 -3.310 -2.653 7.394 1.00 0.00 O ATOM 0 H ASP A 14 -4.586 -0.093 5.498 1.00 0.00 H new ATOM 0 HA ASP A 14 -3.357 -1.286 3.137 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.527 -2.930 4.777 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.293 -1.304 5.388 1.00 0.00 H new ATOM 197 N GLU A 15 -4.766 -3.380 2.724 1.00 0.00 N ATOM 198 CA GLU A 15 -5.779 -4.409 2.349 1.00 0.00 C ATOM 199 C GLU A 15 -6.008 -5.355 3.528 1.00 0.00 C ATOM 200 O GLU A 15 -5.077 -5.778 4.183 1.00 0.00 O ATOM 201 CB GLU A 15 -5.276 -5.229 1.155 1.00 0.00 C ATOM 202 CG GLU A 15 -6.198 -5.032 -0.053 1.00 0.00 C ATOM 203 CD GLU A 15 -6.476 -6.382 -0.723 1.00 0.00 C ATOM 204 OE1 GLU A 15 -6.425 -7.388 -0.035 1.00 0.00 O ATOM 205 OE2 GLU A 15 -6.738 -6.385 -1.914 1.00 0.00 O ATOM 0 H GLU A 15 -3.898 -3.408 2.190 1.00 0.00 H new ATOM 0 HA GLU A 15 -6.709 -3.906 2.084 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -4.261 -4.926 0.899 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -5.236 -6.285 1.422 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -7.135 -4.574 0.264 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -5.736 -4.350 -0.767 1.00 0.00 H new ATOM 212 N LYS A 16 -7.235 -5.706 3.784 1.00 0.00 N ATOM 213 CA LYS A 16 -7.520 -6.645 4.902 1.00 0.00 C ATOM 214 C LYS A 16 -7.417 -8.074 4.378 1.00 0.00 C ATOM 215 O LYS A 16 -7.143 -9.001 5.116 1.00 0.00 O ATOM 216 CB LYS A 16 -8.933 -6.395 5.434 1.00 0.00 C ATOM 217 CG LYS A 16 -9.957 -6.780 4.364 1.00 0.00 C ATOM 218 CD LYS A 16 -11.356 -6.409 4.853 1.00 0.00 C ATOM 219 CE LYS A 16 -12.410 -7.005 3.917 1.00 0.00 C ATOM 220 NZ LYS A 16 -12.701 -6.040 2.819 1.00 0.00 N ATOM 0 H LYS A 16 -8.053 -5.383 3.268 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.803 -6.492 5.709 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -9.101 -6.978 6.339 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -9.051 -5.346 5.704 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -9.736 -6.264 3.430 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -9.902 -7.849 4.158 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -11.506 -6.779 5.867 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -11.462 -5.325 4.891 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -12.052 -7.947 3.502 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -13.321 -7.227 4.472 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -13.417 -6.444 2.182 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -13.059 -5.151 3.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -11.830 -5.850 2.284 1.00 0.00 H new ATOM 234 N ASN A 17 -7.634 -8.256 3.103 1.00 0.00 N ATOM 235 CA ASN A 17 -7.553 -9.622 2.518 1.00 0.00 C ATOM 236 C ASN A 17 -6.114 -9.921 2.095 1.00 0.00 C ATOM 237 O ASN A 17 -5.791 -11.027 1.713 1.00 0.00 O ATOM 238 CB ASN A 17 -8.472 -9.700 1.298 1.00 0.00 C ATOM 239 CG ASN A 17 -9.919 -9.462 1.733 1.00 0.00 C ATOM 240 OD1 ASN A 17 -10.460 -10.209 2.523 1.00 0.00 O ATOM 241 ND2 ASN A 17 -10.572 -8.440 1.252 1.00 0.00 N ATOM 0 H ASN A 17 -7.864 -7.515 2.441 1.00 0.00 H new ATOM 0 HA ASN A 17 -7.865 -10.355 3.262 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -8.176 -8.956 0.559 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -8.380 -10.676 0.822 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -11.536 -8.269 1.540 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -10.119 -7.812 0.588 1.00 0.00 H new ATOM 248 N PHE A 18 -5.243 -8.951 2.167 1.00 0.00 N ATOM 249 CA PHE A 18 -3.826 -9.199 1.772 1.00 0.00 C ATOM 250 C PHE A 18 -2.939 -9.158 3.016 1.00 0.00 C ATOM 251 O PHE A 18 -2.996 -8.228 3.795 1.00 0.00 O ATOM 252 CB PHE A 18 -3.363 -8.123 0.789 1.00 0.00 C ATOM 253 CG PHE A 18 -1.998 -8.488 0.258 1.00 0.00 C ATOM 254 CD1 PHE A 18 -1.881 -9.361 -0.831 1.00 0.00 C ATOM 255 CD2 PHE A 18 -0.852 -7.952 0.853 1.00 0.00 C ATOM 256 CE1 PHE A 18 -0.616 -9.698 -1.325 1.00 0.00 C ATOM 257 CE2 PHE A 18 0.413 -8.289 0.360 1.00 0.00 C ATOM 258 CZ PHE A 18 0.532 -9.164 -0.729 1.00 0.00 C ATOM 0 H PHE A 18 -5.449 -8.002 2.480 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.753 -10.177 1.297 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.074 -8.034 -0.033 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.326 -7.153 1.285 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -2.767 -9.774 -1.289 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -0.943 -7.279 1.692 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -0.526 -10.370 -2.166 1.00 0.00 H new ATOM 0 HE2 PHE A 18 1.299 -7.875 0.819 1.00 0.00 H new ATOM 0 HZ PHE A 18 1.509 -9.426 -1.108 1.00 0.00 H new ATOM 268 N ASP A 19 -2.113 -10.148 3.206 1.00 0.00 N ATOM 269 CA ASP A 19 -1.225 -10.141 4.399 1.00 0.00 C ATOM 270 C ASP A 19 -0.089 -9.153 4.153 1.00 0.00 C ATOM 271 O ASP A 19 0.988 -9.522 3.729 1.00 0.00 O ATOM 272 CB ASP A 19 -0.649 -11.542 4.615 1.00 0.00 C ATOM 273 CG ASP A 19 -1.793 -12.533 4.831 1.00 0.00 C ATOM 274 OD1 ASP A 19 -2.860 -12.099 5.233 1.00 0.00 O ATOM 275 OD2 ASP A 19 -1.582 -13.710 4.587 1.00 0.00 O ATOM 0 H ASP A 19 -2.015 -10.956 2.591 1.00 0.00 H new ATOM 0 HA ASP A 19 -1.789 -9.847 5.284 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -0.053 -11.839 3.752 1.00 0.00 H new ATOM 0 HB3 ASP A 19 0.017 -11.544 5.478 1.00 0.00 H new ATOM 280 N CYS A 20 -0.320 -7.898 4.415 1.00 0.00 N ATOM 281 CA CYS A 20 0.747 -6.886 4.195 1.00 0.00 C ATOM 282 C CYS A 20 1.890 -7.152 5.174 1.00 0.00 C ATOM 283 O CYS A 20 3.047 -6.953 4.866 1.00 0.00 O ATOM 284 CB CYS A 20 0.170 -5.490 4.435 1.00 0.00 C ATOM 285 SG CYS A 20 -1.370 -5.311 3.501 1.00 0.00 S ATOM 0 H CYS A 20 -1.202 -7.530 4.772 1.00 0.00 H new ATOM 0 HA CYS A 20 1.122 -6.949 3.173 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.016 -5.339 5.498 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.887 -4.729 4.126 1.00 0.00 H new ATOM 290 N ARG A 21 1.565 -7.610 6.350 1.00 0.00 N ATOM 291 CA ARG A 21 2.616 -7.904 7.360 1.00 0.00 C ATOM 292 C ARG A 21 3.580 -8.945 6.794 1.00 0.00 C ATOM 293 O ARG A 21 4.785 -8.826 6.912 1.00 0.00 O ATOM 294 CB ARG A 21 1.940 -8.461 8.612 1.00 0.00 C ATOM 295 CG ARG A 21 2.878 -8.353 9.817 1.00 0.00 C ATOM 296 CD ARG A 21 3.941 -9.451 9.758 1.00 0.00 C ATOM 297 NE ARG A 21 4.579 -9.589 11.096 1.00 0.00 N ATOM 298 CZ ARG A 21 5.548 -8.786 11.445 1.00 0.00 C ATOM 299 NH1 ARG A 21 5.969 -7.870 10.616 1.00 0.00 N ATOM 300 NH2 ARG A 21 6.095 -8.904 12.622 1.00 0.00 N ATOM 0 H ARG A 21 0.610 -7.794 6.656 1.00 0.00 H new ATOM 0 HA ARG A 21 3.169 -6.998 7.606 1.00 0.00 H new ATOM 0 HB2 ARG A 21 1.019 -7.913 8.810 1.00 0.00 H new ATOM 0 HB3 ARG A 21 1.663 -9.503 8.451 1.00 0.00 H new ATOM 0 HG2 ARG A 21 3.356 -7.374 9.828 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.306 -8.439 10.741 1.00 0.00 H new ATOM 0 HD2 ARG A 21 3.488 -10.396 9.459 1.00 0.00 H new ATOM 0 HD3 ARG A 21 4.692 -9.206 9.007 1.00 0.00 H new ATOM 0 HE ARG A 21 4.259 -10.312 11.741 1.00 0.00 H new ATOM 0 HH11 ARG A 21 5.541 -7.781 9.694 1.00 0.00 H new ATOM 0 HH12 ARG A 21 6.726 -7.243 10.890 1.00 0.00 H new ATOM 0 HH21 ARG A 21 5.766 -9.622 13.268 1.00 0.00 H new ATOM 0 HH22 ARG A 21 6.852 -8.278 12.898 1.00 0.00 H new ATOM 314 N ARG A 22 3.058 -9.964 6.166 1.00 0.00 N ATOM 315 CA ARG A 22 3.938 -11.008 5.583 1.00 0.00 C ATOM 316 C ARG A 22 4.715 -10.419 4.412 1.00 0.00 C ATOM 317 O ARG A 22 5.912 -10.586 4.293 1.00 0.00 O ATOM 318 CB ARG A 22 3.082 -12.177 5.097 1.00 0.00 C ATOM 319 CG ARG A 22 3.771 -12.849 3.910 1.00 0.00 C ATOM 320 CD ARG A 22 3.120 -14.203 3.632 1.00 0.00 C ATOM 321 NE ARG A 22 3.782 -14.839 2.458 1.00 0.00 N ATOM 322 CZ ARG A 22 3.524 -14.418 1.247 1.00 0.00 C ATOM 323 NH1 ARG A 22 2.663 -13.457 1.055 1.00 0.00 N ATOM 324 NH2 ARG A 22 4.125 -14.965 0.226 1.00 0.00 N ATOM 0 H ARG A 22 2.058 -10.116 6.033 1.00 0.00 H new ATOM 0 HA ARG A 22 4.639 -11.362 6.339 1.00 0.00 H new ATOM 0 HB2 ARG A 22 2.937 -12.896 5.903 1.00 0.00 H new ATOM 0 HB3 ARG A 22 2.094 -11.822 4.805 1.00 0.00 H new ATOM 0 HG2 ARG A 22 3.699 -12.213 3.028 1.00 0.00 H new ATOM 0 HG3 ARG A 22 4.832 -12.982 4.121 1.00 0.00 H new ATOM 0 HD2 ARG A 22 3.208 -14.848 4.506 1.00 0.00 H new ATOM 0 HD3 ARG A 22 2.055 -14.074 3.437 1.00 0.00 H new ATOM 0 HE ARG A 22 4.439 -15.606 2.600 1.00 0.00 H new ATOM 0 HH11 ARG A 22 2.188 -13.031 1.851 1.00 0.00 H new ATOM 0 HH12 ARG A 22 2.465 -13.132 0.109 1.00 0.00 H new ATOM 0 HH21 ARG A 22 4.795 -15.720 0.373 1.00 0.00 H new ATOM 0 HH22 ARG A 22 3.925 -14.638 -0.719 1.00 0.00 H new ATOM 338 N SER A 23 4.043 -9.723 3.546 1.00 0.00 N ATOM 339 CA SER A 23 4.738 -9.111 2.389 1.00 0.00 C ATOM 340 C SER A 23 5.695 -8.028 2.896 1.00 0.00 C ATOM 341 O SER A 23 6.754 -7.817 2.341 1.00 0.00 O ATOM 342 CB SER A 23 3.701 -8.498 1.451 1.00 0.00 C ATOM 343 OG SER A 23 3.072 -7.400 2.100 1.00 0.00 O ATOM 0 H SER A 23 3.039 -9.551 3.590 1.00 0.00 H new ATOM 0 HA SER A 23 5.307 -9.867 1.848 1.00 0.00 H new ATOM 0 HB2 SER A 23 4.179 -8.166 0.529 1.00 0.00 H new ATOM 0 HB3 SER A 23 2.958 -9.246 1.173 1.00 0.00 H new ATOM 0 HG SER A 23 3.122 -7.522 3.071 1.00 0.00 H new ATOM 349 N LEU A 24 5.330 -7.340 3.950 1.00 0.00 N ATOM 350 CA LEU A 24 6.221 -6.272 4.486 1.00 0.00 C ATOM 351 C LEU A 24 7.520 -6.890 5.017 1.00 0.00 C ATOM 352 O LEU A 24 8.603 -6.451 4.687 1.00 0.00 O ATOM 353 CB LEU A 24 5.513 -5.535 5.627 1.00 0.00 C ATOM 354 CG LEU A 24 6.441 -4.451 6.192 1.00 0.00 C ATOM 355 CD1 LEU A 24 6.545 -3.289 5.203 1.00 0.00 C ATOM 356 CD2 LEU A 24 5.882 -3.943 7.521 1.00 0.00 C ATOM 0 H LEU A 24 4.456 -7.473 4.459 1.00 0.00 H new ATOM 0 HA LEU A 24 6.454 -5.572 3.684 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.589 -5.085 5.265 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.238 -6.239 6.413 1.00 0.00 H new ATOM 0 HG LEU A 24 7.432 -4.875 6.352 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.205 -2.523 5.610 1.00 0.00 H new ATOM 0 HD12 LEU A 24 6.949 -3.651 4.257 1.00 0.00 H new ATOM 0 HD13 LEU A 24 5.555 -2.864 5.036 1.00 0.00 H new ATOM 0 HD21 LEU A 24 6.541 -3.173 7.922 1.00 0.00 H new ATOM 0 HD22 LEU A 24 4.889 -3.523 7.361 1.00 0.00 H new ATOM 0 HD23 LEU A 24 5.817 -4.770 8.228 1.00 0.00 H new ATOM 368 N ARG A 25 7.423 -7.905 5.836 1.00 0.00 N ATOM 369 CA ARG A 25 8.659 -8.541 6.378 1.00 0.00 C ATOM 370 C ARG A 25 9.418 -9.204 5.233 1.00 0.00 C ATOM 371 O ARG A 25 10.618 -9.394 5.294 1.00 0.00 O ATOM 372 CB ARG A 25 8.288 -9.592 7.428 1.00 0.00 C ATOM 373 CG ARG A 25 7.498 -10.721 6.769 1.00 0.00 C ATOM 374 CD ARG A 25 6.946 -11.653 7.851 1.00 0.00 C ATOM 375 NE ARG A 25 6.255 -12.812 7.214 1.00 0.00 N ATOM 376 CZ ARG A 25 5.223 -13.357 7.801 1.00 0.00 C ATOM 377 NH1 ARG A 25 4.806 -12.896 8.950 1.00 0.00 N ATOM 378 NH2 ARG A 25 4.611 -14.367 7.244 1.00 0.00 N ATOM 0 H ARG A 25 6.546 -8.319 6.151 1.00 0.00 H new ATOM 0 HA ARG A 25 9.285 -7.782 6.846 1.00 0.00 H new ATOM 0 HB2 ARG A 25 9.190 -9.990 7.893 1.00 0.00 H new ATOM 0 HB3 ARG A 25 7.696 -9.135 8.221 1.00 0.00 H new ATOM 0 HG2 ARG A 25 6.681 -10.310 6.176 1.00 0.00 H new ATOM 0 HG3 ARG A 25 8.139 -11.278 6.086 1.00 0.00 H new ATOM 0 HD2 ARG A 25 7.757 -12.006 8.488 1.00 0.00 H new ATOM 0 HD3 ARG A 25 6.251 -11.110 8.492 1.00 0.00 H new ATOM 0 HE ARG A 25 6.588 -13.178 6.322 1.00 0.00 H new ATOM 0 HH11 ARG A 25 5.286 -12.110 9.389 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.000 -13.322 9.408 1.00 0.00 H new ATOM 0 HH21 ARG A 25 4.939 -14.731 6.349 1.00 0.00 H new ATOM 0 HH22 ARG A 25 3.805 -14.792 7.703 1.00 0.00 H new ATOM 392 N ASN A 26 8.724 -9.555 4.188 1.00 0.00 N ATOM 393 CA ASN A 26 9.392 -10.206 3.029 1.00 0.00 C ATOM 394 C ASN A 26 10.125 -9.150 2.207 1.00 0.00 C ATOM 395 O ASN A 26 10.774 -9.452 1.223 1.00 0.00 O ATOM 396 CB ASN A 26 8.331 -10.881 2.159 1.00 0.00 C ATOM 397 CG ASN A 26 7.727 -12.062 2.920 1.00 0.00 C ATOM 398 OD1 ASN A 26 8.349 -12.604 3.810 1.00 0.00 O ATOM 399 ND2 ASN A 26 6.532 -12.482 2.609 1.00 0.00 N ATOM 0 H ASN A 26 7.718 -9.418 4.087 1.00 0.00 H new ATOM 0 HA ASN A 26 10.107 -10.949 3.384 1.00 0.00 H new ATOM 0 HB2 ASN A 26 7.551 -10.166 1.897 1.00 0.00 H new ATOM 0 HB3 ASN A 26 8.776 -11.225 1.225 1.00 0.00 H new ATOM 0 HD21 ASN A 26 6.120 -13.266 3.114 1.00 0.00 H new ATOM 0 HD22 ASN A 26 6.010 -12.026 1.861 1.00 0.00 H new ATOM 406 N GLY A 27 10.033 -7.914 2.607 1.00 0.00 N ATOM 407 CA GLY A 27 10.727 -6.832 1.857 1.00 0.00 C ATOM 408 C GLY A 27 9.904 -6.450 0.630 1.00 0.00 C ATOM 409 O GLY A 27 10.413 -5.888 -0.319 1.00 0.00 O ATOM 0 H GLY A 27 9.505 -7.605 3.424 1.00 0.00 H new ATOM 0 HA2 GLY A 27 10.866 -5.962 2.499 1.00 0.00 H new ATOM 0 HA3 GLY A 27 11.719 -7.165 1.552 1.00 0.00 H new ATOM 413 N ASP A 28 8.634 -6.751 0.638 1.00 0.00 N ATOM 414 CA ASP A 28 7.781 -6.402 -0.531 1.00 0.00 C ATOM 415 C ASP A 28 7.854 -4.898 -0.780 1.00 0.00 C ATOM 416 O ASP A 28 7.920 -4.450 -1.907 1.00 0.00 O ATOM 417 CB ASP A 28 6.337 -6.811 -0.241 1.00 0.00 C ATOM 418 CG ASP A 28 5.490 -6.614 -1.498 1.00 0.00 C ATOM 419 OD1 ASP A 28 5.543 -5.533 -2.059 1.00 0.00 O ATOM 420 OD2 ASP A 28 4.801 -7.548 -1.879 1.00 0.00 O ATOM 0 H ASP A 28 8.152 -7.223 1.403 1.00 0.00 H new ATOM 0 HA ASP A 28 8.134 -6.930 -1.417 1.00 0.00 H new ATOM 0 HB2 ASP A 28 6.300 -7.853 0.076 1.00 0.00 H new ATOM 0 HB3 ASP A 28 5.936 -6.214 0.578 1.00 0.00 H new ATOM 425 N CYS A 29 7.861 -4.114 0.263 1.00 0.00 N ATOM 426 CA CYS A 29 7.949 -2.640 0.078 1.00 0.00 C ATOM 427 C CYS A 29 9.305 -2.312 -0.546 1.00 0.00 C ATOM 428 O CYS A 29 9.496 -1.270 -1.142 1.00 0.00 O ATOM 429 CB CYS A 29 7.834 -1.942 1.434 1.00 0.00 C ATOM 430 SG CYS A 29 6.343 -2.506 2.291 1.00 0.00 S ATOM 0 H CYS A 29 7.810 -4.430 1.232 1.00 0.00 H new ATOM 0 HA CYS A 29 7.141 -2.297 -0.569 1.00 0.00 H new ATOM 0 HB2 CYS A 29 8.715 -2.156 2.039 1.00 0.00 H new ATOM 0 HB3 CYS A 29 7.798 -0.862 1.295 1.00 0.00 H new ATOM 435 N ASP A 30 10.251 -3.202 -0.401 1.00 0.00 N ATOM 436 CA ASP A 30 11.606 -2.958 -0.972 1.00 0.00 C ATOM 437 C ASP A 30 11.723 -3.616 -2.346 1.00 0.00 C ATOM 438 O ASP A 30 12.752 -3.549 -2.989 1.00 0.00 O ATOM 439 CB ASP A 30 12.656 -3.553 -0.036 1.00 0.00 C ATOM 440 CG ASP A 30 12.667 -2.775 1.280 1.00 0.00 C ATOM 441 OD1 ASP A 30 12.195 -1.650 1.283 1.00 0.00 O ATOM 442 OD2 ASP A 30 13.149 -3.314 2.260 1.00 0.00 O ATOM 0 H ASP A 30 10.142 -4.090 0.090 1.00 0.00 H new ATOM 0 HA ASP A 30 11.764 -1.885 -1.077 1.00 0.00 H new ATOM 0 HB2 ASP A 30 12.436 -4.604 0.153 1.00 0.00 H new ATOM 0 HB3 ASP A 30 13.640 -3.512 -0.503 1.00 0.00 H new ATOM 447 N ASN A 31 10.684 -4.252 -2.807 1.00 0.00 N ATOM 448 CA ASN A 31 10.749 -4.908 -4.139 1.00 0.00 C ATOM 449 C ASN A 31 10.090 -3.998 -5.177 1.00 0.00 C ATOM 450 O ASN A 31 8.900 -3.763 -5.145 1.00 0.00 O ATOM 451 CB ASN A 31 10.004 -6.240 -4.075 1.00 0.00 C ATOM 452 CG ASN A 31 10.334 -7.079 -5.307 1.00 0.00 C ATOM 453 OD1 ASN A 31 11.012 -6.625 -6.207 1.00 0.00 O ATOM 454 ND2 ASN A 31 9.879 -8.299 -5.380 1.00 0.00 N ATOM 0 H ASN A 31 9.793 -4.345 -2.319 1.00 0.00 H new ATOM 0 HA ASN A 31 11.787 -5.085 -4.419 1.00 0.00 H new ATOM 0 HB2 ASN A 31 10.284 -6.780 -3.171 1.00 0.00 H new ATOM 0 HB3 ASN A 31 8.930 -6.064 -4.021 1.00 0.00 H new ATOM 0 HD21 ASN A 31 10.092 -8.875 -6.194 1.00 0.00 H new ATOM 0 HD22 ASN A 31 9.310 -8.677 -4.623 1.00 0.00 H new ATOM 461 N ASP A 32 10.855 -3.483 -6.095 1.00 0.00 N ATOM 462 CA ASP A 32 10.271 -2.587 -7.133 1.00 0.00 C ATOM 463 C ASP A 32 9.154 -3.328 -7.863 1.00 0.00 C ATOM 464 O ASP A 32 8.171 -2.746 -8.277 1.00 0.00 O ATOM 465 CB ASP A 32 11.357 -2.197 -8.136 1.00 0.00 C ATOM 466 CG ASP A 32 12.436 -1.374 -7.433 1.00 0.00 C ATOM 467 OD1 ASP A 32 12.186 -0.929 -6.326 1.00 0.00 O ATOM 468 OD2 ASP A 32 13.494 -1.204 -8.015 1.00 0.00 O ATOM 0 H ASP A 32 11.859 -3.642 -6.173 1.00 0.00 H new ATOM 0 HA ASP A 32 9.871 -1.690 -6.661 1.00 0.00 H new ATOM 0 HB2 ASP A 32 11.797 -3.092 -8.576 1.00 0.00 H new ATOM 0 HB3 ASP A 32 10.921 -1.621 -8.953 1.00 0.00 H new ATOM 473 N ASP A 33 9.307 -4.608 -8.031 1.00 0.00 N ATOM 474 CA ASP A 33 8.268 -5.403 -8.741 1.00 0.00 C ATOM 475 C ASP A 33 6.977 -5.431 -7.924 1.00 0.00 C ATOM 476 O ASP A 33 5.904 -5.633 -8.456 1.00 0.00 O ATOM 477 CB ASP A 33 8.769 -6.834 -8.939 1.00 0.00 C ATOM 478 CG ASP A 33 7.753 -7.618 -9.772 1.00 0.00 C ATOM 479 OD1 ASP A 33 6.821 -7.004 -10.264 1.00 0.00 O ATOM 480 OD2 ASP A 33 7.922 -8.817 -9.901 1.00 0.00 O ATOM 0 H ASP A 33 10.112 -5.143 -7.705 1.00 0.00 H new ATOM 0 HA ASP A 33 8.070 -4.942 -9.709 1.00 0.00 H new ATOM 0 HB2 ASP A 33 9.737 -6.826 -9.440 1.00 0.00 H new ATOM 0 HB3 ASP A 33 8.914 -7.317 -7.973 1.00 0.00 H new ATOM 485 N LYS A 34 7.066 -5.248 -6.636 1.00 0.00 N ATOM 486 CA LYS A 34 5.835 -5.286 -5.800 1.00 0.00 C ATOM 487 C LYS A 34 5.524 -3.886 -5.274 1.00 0.00 C ATOM 488 O LYS A 34 4.525 -3.671 -4.615 1.00 0.00 O ATOM 489 CB LYS A 34 6.062 -6.227 -4.624 1.00 0.00 C ATOM 490 CG LYS A 34 6.672 -7.532 -5.134 1.00 0.00 C ATOM 491 CD LYS A 34 6.579 -8.597 -4.040 1.00 0.00 C ATOM 492 CE LYS A 34 7.290 -9.868 -4.501 1.00 0.00 C ATOM 493 NZ LYS A 34 8.017 -10.468 -3.350 1.00 0.00 N ATOM 0 H LYS A 34 7.934 -5.075 -6.129 1.00 0.00 H new ATOM 0 HA LYS A 34 4.997 -5.638 -6.402 1.00 0.00 H new ATOM 0 HB2 LYS A 34 6.725 -5.763 -3.894 1.00 0.00 H new ATOM 0 HB3 LYS A 34 5.119 -6.427 -4.116 1.00 0.00 H new ATOM 0 HG2 LYS A 34 6.147 -7.867 -6.029 1.00 0.00 H new ATOM 0 HG3 LYS A 34 7.713 -7.374 -5.416 1.00 0.00 H new ATOM 0 HD2 LYS A 34 7.032 -8.228 -3.120 1.00 0.00 H new ATOM 0 HD3 LYS A 34 5.534 -8.813 -3.817 1.00 0.00 H new ATOM 0 HE2 LYS A 34 6.567 -10.579 -4.900 1.00 0.00 H new ATOM 0 HE3 LYS A 34 7.987 -9.637 -5.306 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 8.503 -11.334 -3.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 8.717 -9.789 -2.989 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 7.340 -10.701 -2.596 1.00 0.00 H new ATOM 507 N LEU A 35 6.367 -2.933 -5.553 1.00 0.00 N ATOM 508 CA LEU A 35 6.104 -1.555 -5.061 1.00 0.00 C ATOM 509 C LEU A 35 4.698 -1.130 -5.480 1.00 0.00 C ATOM 510 O LEU A 35 3.936 -0.610 -4.686 1.00 0.00 O ATOM 511 CB LEU A 35 7.132 -0.592 -5.654 1.00 0.00 C ATOM 512 CG LEU A 35 8.355 -0.513 -4.743 1.00 0.00 C ATOM 513 CD1 LEU A 35 9.398 0.415 -5.369 1.00 0.00 C ATOM 514 CD2 LEU A 35 7.938 0.047 -3.383 1.00 0.00 C ATOM 0 H LEU A 35 7.222 -3.048 -6.097 1.00 0.00 H new ATOM 0 HA LEU A 35 6.182 -1.535 -3.974 1.00 0.00 H new ATOM 0 HB2 LEU A 35 7.429 -0.929 -6.647 1.00 0.00 H new ATOM 0 HB3 LEU A 35 6.691 0.398 -5.772 1.00 0.00 H new ATOM 0 HG LEU A 35 8.779 -1.509 -4.617 1.00 0.00 H new ATOM 0 HD11 LEU A 35 10.271 0.472 -4.719 1.00 0.00 H new ATOM 0 HD12 LEU A 35 9.695 0.025 -6.342 1.00 0.00 H new ATOM 0 HD13 LEU A 35 8.972 1.411 -5.492 1.00 0.00 H new ATOM 0 HD21 LEU A 35 8.809 0.104 -2.731 1.00 0.00 H new ATOM 0 HD22 LEU A 35 7.516 1.044 -3.514 1.00 0.00 H new ATOM 0 HD23 LEU A 35 7.191 -0.607 -2.934 1.00 0.00 H new ATOM 526 N LEU A 36 4.340 -1.357 -6.712 1.00 0.00 N ATOM 527 CA LEU A 36 2.975 -0.979 -7.165 1.00 0.00 C ATOM 528 C LEU A 36 1.958 -1.849 -6.430 1.00 0.00 C ATOM 529 O LEU A 36 0.891 -1.401 -6.058 1.00 0.00 O ATOM 530 CB LEU A 36 2.852 -1.203 -8.673 1.00 0.00 C ATOM 531 CG LEU A 36 1.480 -0.721 -9.148 1.00 0.00 C ATOM 532 CD1 LEU A 36 1.618 -0.039 -10.512 1.00 0.00 C ATOM 533 CD2 LEU A 36 0.536 -1.920 -9.273 1.00 0.00 C ATOM 0 H LEU A 36 4.932 -1.787 -7.423 1.00 0.00 H new ATOM 0 HA LEU A 36 2.789 0.073 -6.948 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.641 -0.664 -9.197 1.00 0.00 H new ATOM 0 HB3 LEU A 36 2.979 -2.260 -8.906 1.00 0.00 H new ATOM 0 HG LEU A 36 1.077 -0.010 -8.427 1.00 0.00 H new ATOM 0 HD11 LEU A 36 0.639 0.303 -10.848 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.291 0.814 -10.426 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.022 -0.748 -11.234 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -0.442 -1.579 -9.611 1.00 0.00 H new ATOM 0 HD22 LEU A 36 0.942 -2.629 -9.994 1.00 0.00 H new ATOM 0 HD23 LEU A 36 0.435 -2.406 -8.303 1.00 0.00 H new ATOM 545 N GLU A 37 2.287 -3.094 -6.215 1.00 0.00 N ATOM 546 CA GLU A 37 1.348 -4.001 -5.505 1.00 0.00 C ATOM 547 C GLU A 37 1.076 -3.455 -4.104 1.00 0.00 C ATOM 548 O GLU A 37 -0.036 -3.484 -3.621 1.00 0.00 O ATOM 549 CB GLU A 37 1.979 -5.392 -5.398 1.00 0.00 C ATOM 550 CG GLU A 37 2.195 -5.960 -6.802 1.00 0.00 C ATOM 551 CD GLU A 37 2.699 -7.400 -6.697 1.00 0.00 C ATOM 552 OE1 GLU A 37 3.034 -7.813 -5.600 1.00 0.00 O ATOM 553 OE2 GLU A 37 2.739 -8.067 -7.718 1.00 0.00 O ATOM 0 H GLU A 37 3.168 -3.520 -6.502 1.00 0.00 H new ATOM 0 HA GLU A 37 0.410 -4.065 -6.056 1.00 0.00 H new ATOM 0 HB2 GLU A 37 2.929 -5.333 -4.867 1.00 0.00 H new ATOM 0 HB3 GLU A 37 1.333 -6.054 -4.821 1.00 0.00 H new ATOM 0 HG2 GLU A 37 1.262 -5.930 -7.366 1.00 0.00 H new ATOM 0 HG3 GLU A 37 2.916 -5.350 -7.346 1.00 0.00 H new ATOM 560 N MET A 38 2.081 -2.948 -3.449 1.00 0.00 N ATOM 561 CA MET A 38 1.869 -2.393 -2.084 1.00 0.00 C ATOM 562 C MET A 38 1.098 -1.080 -2.185 1.00 0.00 C ATOM 563 O MET A 38 0.151 -0.846 -1.461 1.00 0.00 O ATOM 564 CB MET A 38 3.222 -2.139 -1.431 1.00 0.00 C ATOM 565 CG MET A 38 3.939 -3.471 -1.220 1.00 0.00 C ATOM 566 SD MET A 38 3.090 -4.414 0.072 1.00 0.00 S ATOM 567 CE MET A 38 2.280 -5.609 -1.019 1.00 0.00 C ATOM 0 H MET A 38 3.038 -2.894 -3.798 1.00 0.00 H new ATOM 0 HA MET A 38 1.300 -3.102 -1.483 1.00 0.00 H new ATOM 0 HB2 MET A 38 3.825 -1.484 -2.060 1.00 0.00 H new ATOM 0 HB3 MET A 38 3.088 -1.630 -0.477 1.00 0.00 H new ATOM 0 HG2 MET A 38 3.954 -4.040 -2.150 1.00 0.00 H new ATOM 0 HG3 MET A 38 4.977 -3.297 -0.936 1.00 0.00 H new ATOM 0 HE1 MET A 38 1.198 -5.512 -0.925 1.00 0.00 H new ATOM 0 HE2 MET A 38 2.574 -5.417 -2.051 1.00 0.00 H new ATOM 0 HE3 MET A 38 2.580 -6.619 -0.739 1.00 0.00 H new ATOM 577 N GLY A 39 1.486 -0.228 -3.090 1.00 0.00 N ATOM 578 CA GLY A 39 0.763 1.062 -3.247 1.00 0.00 C ATOM 579 C GLY A 39 -0.709 0.754 -3.485 1.00 0.00 C ATOM 580 O GLY A 39 -1.585 1.534 -3.169 1.00 0.00 O ATOM 0 H GLY A 39 2.271 -0.369 -3.726 1.00 0.00 H new ATOM 0 HA2 GLY A 39 0.884 1.677 -2.355 1.00 0.00 H new ATOM 0 HA3 GLY A 39 1.173 1.629 -4.083 1.00 0.00 H new ATOM 584 N TYR A 40 -0.976 -0.390 -4.049 1.00 0.00 N ATOM 585 CA TYR A 40 -2.378 -0.790 -4.332 1.00 0.00 C ATOM 586 C TYR A 40 -2.919 -1.660 -3.191 1.00 0.00 C ATOM 587 O TYR A 40 -3.969 -1.394 -2.641 1.00 0.00 O ATOM 588 CB TYR A 40 -2.401 -1.589 -5.633 1.00 0.00 C ATOM 589 CG TYR A 40 -3.774 -2.169 -5.847 1.00 0.00 C ATOM 590 CD1 TYR A 40 -4.104 -3.403 -5.275 1.00 0.00 C ATOM 591 CD2 TYR A 40 -4.714 -1.483 -6.622 1.00 0.00 C ATOM 592 CE1 TYR A 40 -5.373 -3.951 -5.477 1.00 0.00 C ATOM 593 CE2 TYR A 40 -5.986 -2.031 -6.825 1.00 0.00 C ATOM 594 CZ TYR A 40 -6.316 -3.265 -6.252 1.00 0.00 C ATOM 595 OH TYR A 40 -7.568 -3.806 -6.455 1.00 0.00 O ATOM 0 H TYR A 40 -0.272 -1.072 -4.329 1.00 0.00 H new ATOM 0 HA TYR A 40 -3.002 0.099 -4.421 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -2.133 -0.946 -6.471 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -1.660 -2.388 -5.594 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -3.377 -3.932 -4.677 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -4.459 -0.531 -7.064 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -5.627 -4.903 -5.036 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -6.713 -1.502 -7.424 1.00 0.00 H new ATOM 0 HH TYR A 40 -8.099 -3.201 -7.014 1.00 0.00 H new ATOM 605 N TYR A 41 -2.220 -2.707 -2.850 1.00 0.00 N ATOM 606 CA TYR A 41 -2.699 -3.607 -1.765 1.00 0.00 C ATOM 607 C TYR A 41 -2.412 -3.003 -0.387 1.00 0.00 C ATOM 608 O TYR A 41 -3.274 -2.969 0.467 1.00 0.00 O ATOM 609 CB TYR A 41 -1.999 -4.966 -1.886 1.00 0.00 C ATOM 610 CG TYR A 41 -2.547 -5.716 -3.082 1.00 0.00 C ATOM 611 CD1 TYR A 41 -3.847 -6.240 -3.044 1.00 0.00 C ATOM 612 CD2 TYR A 41 -1.756 -5.894 -4.223 1.00 0.00 C ATOM 613 CE1 TYR A 41 -4.355 -6.938 -4.147 1.00 0.00 C ATOM 614 CE2 TYR A 41 -2.264 -6.592 -5.325 1.00 0.00 C ATOM 615 CZ TYR A 41 -3.563 -7.115 -5.288 1.00 0.00 C ATOM 616 OH TYR A 41 -4.060 -7.803 -6.374 1.00 0.00 O ATOM 0 H TYR A 41 -1.335 -2.978 -3.278 1.00 0.00 H new ATOM 0 HA TYR A 41 -3.777 -3.733 -1.868 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -0.924 -4.824 -1.995 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -2.153 -5.548 -0.977 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -4.457 -6.105 -2.163 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -0.754 -5.493 -4.253 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -5.357 -7.339 -4.117 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -1.653 -6.728 -6.205 1.00 0.00 H new ATOM 0 HH TYR A 41 -3.382 -7.833 -7.081 1.00 0.00 H new ATOM 626 N CYS A 42 -1.214 -2.540 -0.146 1.00 0.00 N ATOM 627 CA CYS A 42 -0.915 -1.967 1.199 1.00 0.00 C ATOM 628 C CYS A 42 -0.093 -0.681 1.077 1.00 0.00 C ATOM 629 O CYS A 42 1.094 -0.668 1.348 1.00 0.00 O ATOM 630 CB CYS A 42 -0.134 -2.989 2.021 1.00 0.00 C ATOM 631 SG CYS A 42 -0.775 -4.649 1.687 1.00 0.00 S ATOM 0 H CYS A 42 -0.440 -2.533 -0.811 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.858 -1.729 1.691 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.926 -2.940 1.771 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.222 -2.761 3.083 1.00 0.00 H new ATOM 636 N PRO A 43 -0.722 0.399 0.692 1.00 0.00 N ATOM 637 CA PRO A 43 -0.036 1.716 0.553 1.00 0.00 C ATOM 638 C PRO A 43 0.414 2.253 1.911 1.00 0.00 C ATOM 639 O PRO A 43 1.436 2.901 2.040 1.00 0.00 O ATOM 640 CB PRO A 43 -1.108 2.626 -0.054 1.00 0.00 C ATOM 641 CG PRO A 43 -2.410 1.994 0.307 1.00 0.00 C ATOM 642 CD PRO A 43 -2.154 0.490 0.357 1.00 0.00 C ATOM 0 HA PRO A 43 0.865 1.651 -0.057 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -1.038 3.638 0.345 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.994 2.702 -1.135 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -2.767 2.360 1.270 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -3.177 2.234 -0.430 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -2.774 0.001 1.108 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -2.375 0.013 -0.598 1.00 0.00 H new ATOM 650 N VAL A 44 -0.353 1.985 2.928 1.00 0.00 N ATOM 651 CA VAL A 44 0.011 2.468 4.286 1.00 0.00 C ATOM 652 C VAL A 44 1.090 1.559 4.880 1.00 0.00 C ATOM 653 O VAL A 44 2.036 2.013 5.489 1.00 0.00 O ATOM 654 CB VAL A 44 -1.235 2.441 5.169 1.00 0.00 C ATOM 655 CG1 VAL A 44 -0.874 2.899 6.584 1.00 0.00 C ATOM 656 CG2 VAL A 44 -2.284 3.383 4.577 1.00 0.00 C ATOM 0 H VAL A 44 -1.220 1.450 2.877 1.00 0.00 H new ATOM 0 HA VAL A 44 0.398 3.486 4.229 1.00 0.00 H new ATOM 0 HB VAL A 44 -1.632 1.427 5.213 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -1.765 2.879 7.211 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -0.121 2.231 7.002 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -0.479 3.914 6.548 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -3.178 3.370 5.201 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -1.883 4.396 4.538 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -2.540 3.055 3.570 1.00 0.00 H new ATOM 666 N THR A 45 0.947 0.273 4.709 1.00 0.00 N ATOM 667 CA THR A 45 1.953 -0.679 5.264 1.00 0.00 C ATOM 668 C THR A 45 3.349 -0.363 4.719 1.00 0.00 C ATOM 669 O THR A 45 4.332 -0.448 5.426 1.00 0.00 O ATOM 670 CB THR A 45 1.584 -2.102 4.857 1.00 0.00 C ATOM 671 OG1 THR A 45 0.255 -2.391 5.271 1.00 0.00 O ATOM 672 CG2 THR A 45 2.554 -3.088 5.513 1.00 0.00 C ATOM 0 H THR A 45 0.173 -0.162 4.206 1.00 0.00 H new ATOM 0 HA THR A 45 1.958 -0.582 6.350 1.00 0.00 H new ATOM 0 HB THR A 45 1.649 -2.196 3.773 1.00 0.00 H new ATOM 0 HG1 THR A 45 0.262 -3.155 5.885 1.00 0.00 H new ATOM 0 HG21 THR A 45 2.291 -4.105 5.223 1.00 0.00 H new ATOM 0 HG22 THR A 45 3.571 -2.869 5.187 1.00 0.00 H new ATOM 0 HG23 THR A 45 2.492 -2.993 6.597 1.00 0.00 H new ATOM 680 N CYS A 46 3.452 -0.021 3.463 1.00 0.00 N ATOM 681 CA CYS A 46 4.800 0.265 2.890 1.00 0.00 C ATOM 682 C CYS A 46 5.196 1.728 3.120 1.00 0.00 C ATOM 683 O CYS A 46 6.275 2.148 2.751 1.00 0.00 O ATOM 684 CB CYS A 46 4.796 -0.045 1.395 1.00 0.00 C ATOM 685 SG CYS A 46 4.813 -1.839 1.151 1.00 0.00 S ATOM 0 H CYS A 46 2.670 0.072 2.814 1.00 0.00 H new ATOM 0 HA CYS A 46 5.532 -0.367 3.393 1.00 0.00 H new ATOM 0 HB2 CYS A 46 3.913 0.388 0.925 1.00 0.00 H new ATOM 0 HB3 CYS A 46 5.665 0.406 0.917 1.00 0.00 H new ATOM 690 N GLY A 47 4.353 2.504 3.740 1.00 0.00 N ATOM 691 CA GLY A 47 4.715 3.927 4.004 1.00 0.00 C ATOM 692 C GLY A 47 4.564 4.766 2.731 1.00 0.00 C ATOM 693 O GLY A 47 5.320 5.687 2.499 1.00 0.00 O ATOM 0 H GLY A 47 3.433 2.218 4.075 1.00 0.00 H new ATOM 0 HA2 GLY A 47 4.077 4.331 4.790 1.00 0.00 H new ATOM 0 HA3 GLY A 47 5.742 3.986 4.365 1.00 0.00 H new ATOM 697 N PHE A 48 3.587 4.472 1.917 1.00 0.00 N ATOM 698 CA PHE A 48 3.390 5.282 0.679 1.00 0.00 C ATOM 699 C PHE A 48 2.194 6.194 0.893 1.00 0.00 C ATOM 700 O PHE A 48 1.975 7.141 0.167 1.00 0.00 O ATOM 701 CB PHE A 48 3.122 4.359 -0.508 1.00 0.00 C ATOM 702 CG PHE A 48 4.271 3.391 -0.682 1.00 0.00 C ATOM 703 CD1 PHE A 48 5.543 3.685 -0.163 1.00 0.00 C ATOM 704 CD2 PHE A 48 4.064 2.194 -1.377 1.00 0.00 C ATOM 705 CE1 PHE A 48 6.596 2.783 -0.339 1.00 0.00 C ATOM 706 CE2 PHE A 48 5.123 1.295 -1.553 1.00 0.00 C ATOM 707 CZ PHE A 48 6.387 1.590 -1.034 1.00 0.00 C ATOM 0 H PHE A 48 2.921 3.712 2.053 1.00 0.00 H new ATOM 0 HA PHE A 48 4.284 5.870 0.471 1.00 0.00 H new ATOM 0 HB2 PHE A 48 2.194 3.810 -0.349 1.00 0.00 H new ATOM 0 HB3 PHE A 48 2.992 4.949 -1.415 1.00 0.00 H new ATOM 0 HD1 PHE A 48 5.707 4.609 0.372 1.00 0.00 H new ATOM 0 HD2 PHE A 48 3.088 1.964 -1.777 1.00 0.00 H new ATOM 0 HE1 PHE A 48 7.573 3.009 0.063 1.00 0.00 H new ATOM 0 HE2 PHE A 48 4.963 0.372 -2.091 1.00 0.00 H new ATOM 0 HZ PHE A 48 7.202 0.895 -1.171 1.00 0.00 H new ATOM 717 N CYS A 49 1.424 5.917 1.904 1.00 0.00 N ATOM 718 CA CYS A 49 0.244 6.767 2.192 1.00 0.00 C ATOM 719 C CYS A 49 -0.044 6.721 3.692 1.00 0.00 C ATOM 720 O CYS A 49 0.590 5.992 4.430 1.00 0.00 O ATOM 721 CB CYS A 49 -0.961 6.251 1.410 1.00 0.00 C ATOM 722 SG CYS A 49 -2.103 7.622 1.094 1.00 0.00 S ATOM 0 H CYS A 49 1.563 5.135 2.545 1.00 0.00 H new ATOM 0 HA CYS A 49 0.443 7.796 1.891 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -0.636 5.809 0.468 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -1.465 5.465 1.973 1.00 0.00 H new ATOM 727 N GLU A 50 -0.987 7.492 4.153 1.00 0.00 N ATOM 728 CA GLU A 50 -1.304 7.490 5.611 1.00 0.00 C ATOM 729 C GLU A 50 -2.621 6.748 5.845 1.00 0.00 C ATOM 730 O GLU A 50 -3.467 6.689 4.977 1.00 0.00 O ATOM 731 CB GLU A 50 -1.445 8.933 6.101 1.00 0.00 C ATOM 732 CG GLU A 50 -0.062 9.503 6.426 1.00 0.00 C ATOM 733 CD GLU A 50 0.461 8.865 7.713 1.00 0.00 C ATOM 734 OE1 GLU A 50 -0.034 9.220 8.769 1.00 0.00 O ATOM 735 OE2 GLU A 50 1.348 8.033 7.619 1.00 0.00 O ATOM 0 H GLU A 50 -1.553 8.124 3.586 1.00 0.00 H new ATOM 0 HA GLU A 50 -0.502 6.993 6.157 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -1.930 9.541 5.337 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -2.080 8.967 6.986 1.00 0.00 H new ATOM 0 HG2 GLU A 50 0.627 9.307 5.604 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -0.121 10.585 6.541 1.00 0.00 H new ATOM 742 N PRO A 51 -2.793 6.193 7.015 1.00 0.00 N ATOM 743 CA PRO A 51 -4.033 5.446 7.375 1.00 0.00 C ATOM 744 C PRO A 51 -5.244 6.374 7.535 1.00 0.00 C ATOM 745 O PRO A 51 -5.150 7.517 7.119 1.00 0.00 O ATOM 746 CB PRO A 51 -3.693 4.786 8.712 1.00 0.00 C ATOM 747 CG PRO A 51 -2.608 5.622 9.301 1.00 0.00 C ATOM 748 CD PRO A 51 -1.827 6.210 8.126 1.00 0.00 C ATOM 749 OXT PRO A 51 -6.242 5.924 8.071 1.00 0.00 O ATOM 0 HA PRO A 51 -4.312 4.735 6.597 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -4.564 4.754 9.367 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -3.363 3.757 8.570 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -3.023 6.413 9.925 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -1.958 5.022 9.937 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -1.483 7.222 8.341 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -0.943 5.615 7.896 1.00 0.00 H new TER 757 PRO A 51