USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 377 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 37 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 50 SER OG : rot 130:sc= 1.29 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 HIS : no HD1:sc= -1.31 K(o=-1.3,f=-2) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 19:sc= 0.275 USER MOD Single : A 21 LYS NZ :NH3+ -121:sc= -0.0206 (180deg=-0.191) USER MOD Single : A 23 GLN : amide:sc= -0.0863 X(o=-0.086,f=-0.1) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 ASN : amide:sc= -3.92! K(o=-3.9!,f=-1.1) USER MOD Single : A 35 ASN : amide:sc= -0.377 X(o=-0.38,f=-0.31) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 ASN : amide:sc= -1.86 K(o=-1.9,f=-0.47) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 20 N GLU A 2 -1.213 -9.157 -2.227 1.00 0.00 N ATOM 21 CA GLU A 2 -1.858 -8.406 -1.166 1.00 0.00 C ATOM 22 C GLU A 2 -0.877 -8.074 -0.039 1.00 0.00 C ATOM 23 O GLU A 2 0.048 -8.836 0.246 1.00 0.00 O ATOM 24 CB GLU A 2 -3.047 -9.176 -0.584 1.00 0.00 C ATOM 25 CG GLU A 2 -3.911 -9.850 -1.638 1.00 0.00 C ATOM 26 CD GLU A 2 -5.345 -9.356 -1.620 1.00 0.00 C ATOM 27 OE1 GLU A 2 -5.562 -8.177 -1.270 1.00 0.00 O ATOM 28 OE2 GLU A 2 -6.249 -10.149 -1.956 1.00 0.00 O ATOM 0 HA GLU A 2 -2.215 -7.477 -1.611 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -2.676 -9.932 0.107 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -3.665 -8.490 -0.004 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -3.481 -9.671 -2.624 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -3.900 -10.928 -1.477 1.00 0.00 H new ATOM 35 N ALA A 3 -1.124 -6.949 0.616 1.00 0.00 N ATOM 36 CA ALA A 3 -0.286 -6.507 1.727 1.00 0.00 C ATOM 37 C ALA A 3 -1.113 -5.910 2.861 1.00 0.00 C ATOM 38 O ALA A 3 -2.307 -5.640 2.727 1.00 0.00 O ATOM 39 CB ALA A 3 0.736 -5.492 1.238 1.00 0.00 C ATOM 0 H ALA A 3 -1.899 -6.323 0.399 1.00 0.00 H new ATOM 0 HA ALA A 3 0.229 -7.384 2.120 1.00 0.00 H new ATOM 0 HB1 ALA A 3 1.356 -5.168 2.074 1.00 0.00 H new ATOM 0 HB2 ALA A 3 1.366 -5.949 0.474 1.00 0.00 H new ATOM 0 HB3 ALA A 3 0.219 -4.631 0.815 1.00 0.00 H new ATOM 45 N ILE A 4 -0.423 -5.723 3.985 1.00 0.00 N ATOM 46 CA ILE A 4 -1.046 -5.166 5.181 1.00 0.00 C ATOM 47 C ILE A 4 -0.227 -4.006 5.749 1.00 0.00 C ATOM 48 O ILE A 4 0.995 -4.098 5.873 1.00 0.00 O ATOM 49 CB ILE A 4 -1.230 -6.220 6.300 1.00 0.00 C ATOM 50 CG1 ILE A 4 -1.941 -5.628 7.531 1.00 0.00 C ATOM 51 CG2 ILE A 4 0.109 -6.860 6.659 1.00 0.00 C ATOM 52 CD1 ILE A 4 -1.024 -5.023 8.572 1.00 0.00 C ATOM 0 H ILE A 4 0.566 -5.949 4.091 1.00 0.00 H new ATOM 0 HA ILE A 4 -2.027 -4.813 4.862 1.00 0.00 H new ATOM 0 HB ILE A 4 -1.881 -7.007 5.920 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -2.639 -4.861 7.194 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -2.532 -6.413 8.002 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -0.040 -7.598 7.447 1.00 0.00 H new ATOM 0 HG22 ILE A 4 0.526 -7.349 5.779 1.00 0.00 H new ATOM 0 HG23 ILE A 4 0.798 -6.091 7.008 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -1.619 -4.634 9.398 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -0.342 -5.787 8.944 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -0.450 -4.212 8.124 1.00 0.00 H new ATOM 64 N ALA A 5 -0.916 -2.930 6.128 1.00 0.00 N ATOM 65 CA ALA A 5 -0.264 -1.757 6.711 1.00 0.00 C ATOM 66 C ALA A 5 0.271 -2.042 8.116 1.00 0.00 C ATOM 67 O ALA A 5 -0.501 -2.335 9.029 1.00 0.00 O ATOM 68 CB ALA A 5 -1.229 -0.584 6.740 1.00 0.00 C ATOM 0 H ALA A 5 -1.929 -2.846 6.041 1.00 0.00 H new ATOM 0 HA ALA A 5 0.590 -1.505 6.082 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -0.734 0.284 7.176 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.546 -0.349 5.724 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -2.100 -0.844 7.341 1.00 0.00 H new ATOM 74 N LYS A 6 1.573 -1.888 8.310 1.00 0.00 N ATOM 75 CA LYS A 6 2.165 -2.084 9.639 1.00 0.00 C ATOM 76 C LYS A 6 2.097 -0.785 10.445 1.00 0.00 C ATOM 77 O LYS A 6 2.220 -0.782 11.670 1.00 0.00 O ATOM 78 CB LYS A 6 3.609 -2.576 9.532 1.00 0.00 C ATOM 79 CG LYS A 6 3.835 -3.923 10.203 1.00 0.00 C ATOM 80 CD LYS A 6 3.773 -3.811 11.721 1.00 0.00 C ATOM 81 CE LYS A 6 2.637 -4.640 12.302 1.00 0.00 C ATOM 82 NZ LYS A 6 3.139 -5.773 13.126 1.00 0.00 N ATOM 0 H LYS A 6 2.237 -1.632 7.580 1.00 0.00 H new ATOM 0 HA LYS A 6 1.589 -2.850 10.159 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.883 -2.651 8.480 1.00 0.00 H new ATOM 0 HB3 LYS A 6 4.272 -1.837 9.982 1.00 0.00 H new ATOM 0 HG2 LYS A 6 3.082 -4.632 9.859 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.806 -4.320 9.906 1.00 0.00 H new ATOM 0 HD2 LYS A 6 4.720 -4.141 12.149 1.00 0.00 H new ATOM 0 HD3 LYS A 6 3.642 -2.766 12.004 1.00 0.00 H new ATOM 0 HE2 LYS A 6 1.998 -4.002 12.913 1.00 0.00 H new ATOM 0 HE3 LYS A 6 2.019 -5.027 11.492 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 2.333 -6.312 13.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 3.728 -6.396 12.537 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 3.707 -5.404 13.915 1.00 0.00 H new ATOM 96 N HIS A 7 1.876 0.304 9.726 1.00 0.00 N ATOM 97 CA HIS A 7 1.761 1.620 10.341 1.00 0.00 C ATOM 98 C HIS A 7 0.860 2.495 9.483 1.00 0.00 C ATOM 99 O HIS A 7 0.256 2.051 8.507 1.00 0.00 O ATOM 100 CB HIS A 7 3.139 2.259 10.515 1.00 0.00 C ATOM 101 CG HIS A 7 4.111 1.379 11.242 1.00 0.00 C ATOM 102 ND1 HIS A 7 4.028 1.120 12.595 1.00 0.00 N ATOM 103 CD2 HIS A 7 5.186 0.688 10.796 1.00 0.00 C ATOM 104 CE1 HIS A 7 5.009 0.308 12.948 1.00 0.00 C ATOM 105 NE2 HIS A 7 5.726 0.031 11.875 1.00 0.00 N ATOM 0 H HIS A 7 1.772 0.304 8.711 1.00 0.00 H new ATOM 0 HA HIS A 7 1.320 1.518 11.333 1.00 0.00 H new ATOM 0 HB2 HIS A 7 3.545 2.505 9.534 1.00 0.00 H new ATOM 0 HB3 HIS A 7 3.031 3.197 11.059 1.00 0.00 H new ATOM 0 HD2 HIS A 7 5.552 0.659 9.780 1.00 0.00 H new ATOM 0 HE1 HIS A 7 5.193 -0.065 13.945 1.00 0.00 H new ATOM 0 HE2 HIS A 7 6.548 -0.573 11.851 1.00 0.00 H new ATOM 114 N ASP A 8 0.674 3.707 9.987 1.00 0.00 N ATOM 115 CA ASP A 8 -0.225 4.649 9.339 1.00 0.00 C ATOM 116 C ASP A 8 0.525 5.369 8.230 1.00 0.00 C ATOM 117 O ASP A 8 1.718 5.627 8.360 1.00 0.00 O ATOM 118 CB ASP A 8 -0.784 5.650 10.356 1.00 0.00 C ATOM 119 CG ASP A 8 0.306 6.353 11.142 1.00 0.00 C ATOM 120 OD1 ASP A 8 1.153 5.655 11.738 1.00 0.00 O ATOM 121 OD2 ASP A 8 0.310 7.602 11.163 1.00 0.00 O ATOM 0 H ASP A 8 1.127 4.057 10.831 1.00 0.00 H new ATOM 0 HA ASP A 8 -1.068 4.108 8.910 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -1.388 6.393 9.835 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -1.446 5.129 11.047 1.00 0.00 H new ATOM 126 N PHE A 9 -0.161 5.665 7.127 1.00 0.00 N ATOM 127 CA PHE A 9 0.510 6.329 6.012 1.00 0.00 C ATOM 128 C PHE A 9 -0.352 7.405 5.347 1.00 0.00 C ATOM 129 O PHE A 9 -1.468 7.140 4.903 1.00 0.00 O ATOM 130 CB PHE A 9 0.968 5.314 4.936 1.00 0.00 C ATOM 131 CG PHE A 9 0.510 5.536 3.517 1.00 0.00 C ATOM 132 CD1 PHE A 9 0.910 6.648 2.798 1.00 0.00 C ATOM 133 CD2 PHE A 9 -0.289 4.599 2.898 1.00 0.00 C ATOM 134 CE1 PHE A 9 0.512 6.821 1.486 1.00 0.00 C ATOM 135 CE2 PHE A 9 -0.695 4.767 1.594 1.00 0.00 C ATOM 136 CZ PHE A 9 -0.290 5.881 0.885 1.00 0.00 C ATOM 0 H PHE A 9 -1.150 5.463 6.983 1.00 0.00 H new ATOM 0 HA PHE A 9 1.381 6.817 6.451 1.00 0.00 H new ATOM 0 HB2 PHE A 9 2.058 5.295 4.937 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.632 4.324 5.245 1.00 0.00 H new ATOM 0 HD1 PHE A 9 1.540 7.389 3.267 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.601 3.721 3.444 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.831 7.693 0.934 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -1.329 4.029 1.126 1.00 0.00 H new ATOM 0 HZ PHE A 9 -0.603 6.013 -0.140 1.00 0.00 H new ATOM 146 N SER A 10 0.237 8.582 5.193 1.00 0.00 N ATOM 147 CA SER A 10 -0.401 9.697 4.507 1.00 0.00 C ATOM 148 C SER A 10 0.480 10.121 3.337 1.00 0.00 C ATOM 149 O SER A 10 1.682 10.340 3.481 1.00 0.00 O ATOM 150 CB SER A 10 -0.649 10.840 5.498 1.00 0.00 C ATOM 151 OG SER A 10 -2.007 11.251 5.476 1.00 0.00 O ATOM 0 H SER A 10 1.173 8.791 5.541 1.00 0.00 H new ATOM 0 HA SER A 10 -1.372 9.404 4.109 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.380 10.518 6.504 1.00 0.00 H new ATOM 0 HB3 SER A 10 -0.006 11.685 5.251 1.00 0.00 H new ATOM 0 HG SER A 10 -2.139 11.980 6.118 1.00 0.00 H new ATOM 157 N ALA A 11 -0.144 10.184 2.164 1.00 0.00 N ATOM 158 CA ALA A 11 0.533 10.511 0.920 1.00 0.00 C ATOM 159 C ALA A 11 1.319 11.804 0.986 1.00 0.00 C ATOM 160 O ALA A 11 0.914 12.774 1.624 1.00 0.00 O ATOM 161 CB ALA A 11 -0.507 10.624 -0.184 1.00 0.00 C ATOM 0 H ALA A 11 -1.142 10.007 2.053 1.00 0.00 H new ATOM 0 HA ALA A 11 1.249 9.713 0.723 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.014 10.869 -1.125 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.033 9.675 -0.287 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -1.220 11.409 0.067 1.00 0.00 H new ATOM 167 N THR A 12 2.492 11.762 0.364 1.00 0.00 N ATOM 168 CA THR A 12 3.398 12.896 0.345 1.00 0.00 C ATOM 169 C THR A 12 3.448 13.481 -1.070 1.00 0.00 C ATOM 170 O THR A 12 4.226 14.387 -1.364 1.00 0.00 O ATOM 171 CB THR A 12 4.770 12.490 0.928 1.00 0.00 C ATOM 172 OG1 THR A 12 4.766 12.625 2.338 1.00 0.00 O ATOM 173 CG2 THR A 12 5.952 13.286 0.407 1.00 0.00 C ATOM 0 H THR A 12 2.837 10.944 -0.138 1.00 0.00 H new ATOM 0 HA THR A 12 3.039 13.698 0.991 1.00 0.00 H new ATOM 0 HB THR A 12 4.901 11.457 0.606 1.00 0.00 H new ATOM 0 HG1 THR A 12 5.641 12.363 2.694 1.00 0.00 H new ATOM 0 HG21 THR A 12 6.868 12.926 0.876 1.00 0.00 H new ATOM 0 HG22 THR A 12 6.025 13.164 -0.674 1.00 0.00 H new ATOM 0 HG23 THR A 12 5.813 14.341 0.644 1.00 0.00 H new ATOM 181 N ALA A 13 2.567 12.969 -1.926 1.00 0.00 N ATOM 182 CA ALA A 13 2.458 13.436 -3.298 1.00 0.00 C ATOM 183 C ALA A 13 1.036 13.216 -3.812 1.00 0.00 C ATOM 184 O ALA A 13 0.231 12.531 -3.183 1.00 0.00 O ATOM 185 CB ALA A 13 3.479 12.707 -4.158 1.00 0.00 C ATOM 0 H ALA A 13 1.914 12.223 -1.686 1.00 0.00 H new ATOM 0 HA ALA A 13 2.667 14.505 -3.346 1.00 0.00 H new ATOM 0 HB1 ALA A 13 3.401 13.054 -5.188 1.00 0.00 H new ATOM 0 HB2 ALA A 13 4.482 12.909 -3.782 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.287 11.635 -4.121 1.00 0.00 H new ATOM 191 N ASP A 14 0.731 13.848 -4.931 1.00 0.00 N ATOM 192 CA ASP A 14 -0.603 13.793 -5.520 1.00 0.00 C ATOM 193 C ASP A 14 -0.975 12.410 -6.020 1.00 0.00 C ATOM 194 O ASP A 14 -2.156 12.077 -6.134 1.00 0.00 O ATOM 195 CB ASP A 14 -0.707 14.803 -6.667 1.00 0.00 C ATOM 196 CG ASP A 14 -1.460 16.059 -6.270 1.00 0.00 C ATOM 197 OD1 ASP A 14 -2.703 16.073 -6.400 1.00 0.00 O ATOM 198 OD2 ASP A 14 -0.808 17.029 -5.830 1.00 0.00 O ATOM 0 H ASP A 14 1.396 14.413 -5.459 1.00 0.00 H new ATOM 0 HA ASP A 14 -1.308 14.045 -4.728 1.00 0.00 H new ATOM 0 HB2 ASP A 14 0.295 15.074 -7.000 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -1.209 14.335 -7.514 1.00 0.00 H new ATOM 203 N ASP A 15 0.024 11.646 -6.410 1.00 0.00 N ATOM 204 CA ASP A 15 -0.211 10.330 -6.978 1.00 0.00 C ATOM 205 C ASP A 15 -0.138 9.171 -5.973 1.00 0.00 C ATOM 206 O ASP A 15 0.024 8.011 -6.350 1.00 0.00 O ATOM 207 CB ASP A 15 0.806 10.077 -8.093 1.00 0.00 C ATOM 208 CG ASP A 15 2.235 10.344 -7.657 1.00 0.00 C ATOM 209 OD1 ASP A 15 2.604 9.926 -6.540 1.00 0.00 O ATOM 210 OD2 ASP A 15 2.985 10.974 -8.435 1.00 0.00 O ATOM 0 H ASP A 15 1.007 11.911 -6.345 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.236 10.346 -7.349 1.00 0.00 H new ATOM 0 HB2 ASP A 15 0.720 9.044 -8.429 1.00 0.00 H new ATOM 0 HB3 ASP A 15 0.567 10.711 -8.947 1.00 0.00 H new ATOM 215 N GLU A 16 -0.256 9.522 -4.677 1.00 0.00 N ATOM 216 CA GLU A 16 -0.210 8.565 -3.573 1.00 0.00 C ATOM 217 C GLU A 16 -1.511 8.587 -2.769 1.00 0.00 C ATOM 218 O GLU A 16 -1.931 9.640 -2.295 1.00 0.00 O ATOM 219 CB GLU A 16 0.932 8.917 -2.618 1.00 0.00 C ATOM 220 CG GLU A 16 2.295 8.941 -3.279 1.00 0.00 C ATOM 221 CD GLU A 16 3.391 9.417 -2.355 1.00 0.00 C ATOM 222 OE1 GLU A 16 3.338 9.086 -1.153 1.00 0.00 O ATOM 223 OE2 GLU A 16 4.314 10.112 -2.835 1.00 0.00 O ATOM 0 H GLU A 16 -0.387 10.487 -4.373 1.00 0.00 H new ATOM 0 HA GLU A 16 -0.061 7.576 -4.007 1.00 0.00 H new ATOM 0 HB2 GLU A 16 0.736 9.894 -2.176 1.00 0.00 H new ATOM 0 HB3 GLU A 16 0.947 8.195 -1.802 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.537 7.940 -3.636 1.00 0.00 H new ATOM 0 HG3 GLU A 16 2.257 9.590 -4.154 1.00 0.00 H new ATOM 230 N LEU A 17 -2.069 7.411 -2.495 1.00 0.00 N ATOM 231 CA LEU A 17 -3.286 7.301 -1.684 1.00 0.00 C ATOM 232 C LEU A 17 -2.973 7.438 -0.182 1.00 0.00 C ATOM 233 O LEU A 17 -2.083 8.200 0.192 1.00 0.00 O ATOM 234 CB LEU A 17 -3.978 5.956 -1.971 1.00 0.00 C ATOM 235 CG LEU A 17 -3.049 4.758 -2.187 1.00 0.00 C ATOM 236 CD1 LEU A 17 -2.466 4.287 -0.876 1.00 0.00 C ATOM 237 CD2 LEU A 17 -3.784 3.626 -2.877 1.00 0.00 C ATOM 0 H LEU A 17 -1.700 6.518 -2.821 1.00 0.00 H new ATOM 0 HA LEU A 17 -3.957 8.117 -1.955 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -4.645 5.728 -1.140 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.601 6.072 -2.858 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.230 5.079 -2.830 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.810 3.435 -1.055 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -1.895 5.096 -0.420 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -3.272 3.989 -0.205 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -3.105 2.785 -3.020 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -4.627 3.311 -2.262 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -4.149 3.967 -3.846 1.00 0.00 H new ATOM 249 N SER A 18 -3.704 6.714 0.678 1.00 0.00 N ATOM 250 CA SER A 18 -3.489 6.781 2.123 1.00 0.00 C ATOM 251 C SER A 18 -3.876 5.449 2.765 1.00 0.00 C ATOM 252 O SER A 18 -4.648 4.687 2.187 1.00 0.00 O ATOM 253 CB SER A 18 -4.324 7.910 2.737 1.00 0.00 C ATOM 254 OG SER A 18 -3.692 9.167 2.561 1.00 0.00 O ATOM 0 H SER A 18 -4.448 6.077 0.394 1.00 0.00 H new ATOM 0 HA SER A 18 -2.434 6.983 2.310 1.00 0.00 H new ATOM 0 HB2 SER A 18 -5.311 7.928 2.276 1.00 0.00 H new ATOM 0 HB3 SER A 18 -4.472 7.720 3.800 1.00 0.00 H new ATOM 0 HG SER A 18 -3.027 9.101 1.844 1.00 0.00 H new ATOM 260 N PHE A 19 -3.322 5.144 3.939 1.00 0.00 N ATOM 261 CA PHE A 19 -3.610 3.868 4.602 1.00 0.00 C ATOM 262 C PHE A 19 -3.254 3.913 6.088 1.00 0.00 C ATOM 263 O PHE A 19 -2.462 4.746 6.524 1.00 0.00 O ATOM 264 CB PHE A 19 -2.812 2.765 3.905 1.00 0.00 C ATOM 265 CG PHE A 19 -3.592 1.894 2.972 1.00 0.00 C ATOM 266 CD1 PHE A 19 -4.533 1.006 3.454 1.00 0.00 C ATOM 267 CD2 PHE A 19 -3.360 1.951 1.608 1.00 0.00 C ATOM 268 CE1 PHE A 19 -5.236 0.189 2.592 1.00 0.00 C ATOM 269 CE2 PHE A 19 -4.058 1.141 0.742 1.00 0.00 C ATOM 270 CZ PHE A 19 -4.999 0.257 1.234 1.00 0.00 C ATOM 0 H PHE A 19 -2.680 5.753 4.446 1.00 0.00 H new ATOM 0 HA PHE A 19 -4.679 3.668 4.530 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -1.998 3.228 3.347 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -2.357 2.133 4.668 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -4.721 0.950 4.516 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.623 2.639 1.220 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -5.970 -0.502 2.979 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.871 1.196 -0.320 1.00 0.00 H new ATOM 0 HZ PHE A 19 -5.548 -0.380 0.557 1.00 0.00 H new ATOM 280 N ARG A 20 -3.872 3.017 6.861 1.00 0.00 N ATOM 281 CA ARG A 20 -3.651 2.952 8.305 1.00 0.00 C ATOM 282 C ARG A 20 -3.219 1.548 8.733 1.00 0.00 C ATOM 283 O ARG A 20 -3.511 0.566 8.053 1.00 0.00 O ATOM 284 CB ARG A 20 -4.931 3.351 9.053 1.00 0.00 C ATOM 285 CG ARG A 20 -4.732 3.580 10.546 1.00 0.00 C ATOM 286 CD ARG A 20 -6.035 3.924 11.275 1.00 0.00 C ATOM 287 NE ARG A 20 -7.216 3.892 10.406 1.00 0.00 N ATOM 288 CZ ARG A 20 -8.074 2.872 10.347 1.00 0.00 C ATOM 289 NH1 ARG A 20 -7.890 1.791 11.096 1.00 0.00 N ATOM 290 NH2 ARG A 20 -9.127 2.935 9.540 1.00 0.00 N ATOM 0 H ARG A 20 -4.532 2.324 6.508 1.00 0.00 H new ATOM 0 HA ARG A 20 -2.852 3.650 8.556 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -5.331 4.261 8.607 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -5.680 2.571 8.912 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -4.298 2.685 10.991 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.015 4.388 10.692 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -6.179 3.222 12.097 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -5.945 4.917 11.716 1.00 0.00 H new ATOM 0 HE ARG A 20 -7.392 4.700 9.809 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -7.087 1.736 11.723 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -8.551 1.016 11.044 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -9.280 3.763 8.965 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -9.783 2.155 9.495 1.00 0.00 H new ATOM 304 N LYS A 21 -2.531 1.466 9.873 1.00 0.00 N ATOM 305 CA LYS A 21 -2.067 0.186 10.411 1.00 0.00 C ATOM 306 C LYS A 21 -3.223 -0.793 10.579 1.00 0.00 C ATOM 307 O LYS A 21 -4.260 -0.460 11.155 1.00 0.00 O ATOM 308 CB LYS A 21 -1.351 0.400 11.747 1.00 0.00 C ATOM 309 CG LYS A 21 -2.224 1.035 12.818 1.00 0.00 C ATOM 310 CD LYS A 21 -1.421 1.377 14.065 1.00 0.00 C ATOM 311 CE LYS A 21 -1.567 2.842 14.442 1.00 0.00 C ATOM 312 NZ LYS A 21 -1.009 3.744 13.397 1.00 0.00 N ATOM 0 H LYS A 21 -2.282 2.274 10.443 1.00 0.00 H new ATOM 0 HA LYS A 21 -1.363 -0.244 9.698 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -0.987 -0.561 12.111 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.477 1.031 11.583 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -2.686 1.940 12.423 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -3.033 0.353 13.081 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -1.753 0.753 14.895 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -0.369 1.148 13.895 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -2.621 3.074 14.596 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -1.059 3.025 15.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -0.258 4.333 13.811 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -0.614 3.174 12.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -1.764 4.356 13.027 1.00 0.00 H new ATOM 326 N GLY A 22 -3.010 -2.019 10.106 1.00 0.00 N ATOM 327 CA GLY A 22 -4.012 -3.062 10.221 1.00 0.00 C ATOM 328 C GLY A 22 -4.851 -3.222 8.969 1.00 0.00 C ATOM 329 O GLY A 22 -5.526 -4.239 8.805 1.00 0.00 O ATOM 0 H GLY A 22 -2.150 -2.309 9.640 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -3.519 -4.008 10.444 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -4.666 -2.837 11.063 1.00 0.00 H new ATOM 333 N GLN A 23 -4.823 -2.234 8.082 1.00 0.00 N ATOM 334 CA GLN A 23 -5.621 -2.301 6.862 1.00 0.00 C ATOM 335 C GLN A 23 -5.003 -3.145 5.743 1.00 0.00 C ATOM 336 O GLN A 23 -3.802 -3.414 5.761 1.00 0.00 O ATOM 337 CB GLN A 23 -5.849 -0.910 6.267 1.00 0.00 C ATOM 338 CG GLN A 23 -7.309 -0.491 6.244 1.00 0.00 C ATOM 339 CD GLN A 23 -7.826 -0.265 4.837 1.00 0.00 C ATOM 340 OE1 GLN A 23 -8.237 -1.204 4.155 1.00 0.00 O ATOM 341 NE2 GLN A 23 -7.802 0.986 4.393 1.00 0.00 N ATOM 0 H GLN A 23 -4.264 -1.387 8.181 1.00 0.00 H new ATOM 0 HA GLN A 23 -6.549 -2.769 7.190 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -5.279 -0.180 6.842 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -5.458 -0.890 5.250 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -7.912 -1.258 6.730 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -7.430 0.424 6.824 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -7.453 1.733 4.993 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -8.133 1.200 3.452 1.00 0.00 H new ATOM 350 N ILE A 24 -5.822 -3.602 4.800 1.00 0.00 N ATOM 351 CA ILE A 24 -5.330 -4.440 3.709 1.00 0.00 C ATOM 352 C ILE A 24 -5.288 -3.683 2.380 1.00 0.00 C ATOM 353 O ILE A 24 -6.326 -3.383 1.787 1.00 0.00 O ATOM 354 CB ILE A 24 -6.189 -5.716 3.565 1.00 0.00 C ATOM 355 CG1 ILE A 24 -6.225 -6.476 4.896 1.00 0.00 C ATOM 356 CG2 ILE A 24 -5.652 -6.613 2.457 1.00 0.00 C ATOM 357 CD1 ILE A 24 -7.619 -6.678 5.444 1.00 0.00 C ATOM 0 H ILE A 24 -6.823 -3.408 4.768 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.309 -4.726 3.963 1.00 0.00 H new ATOM 0 HB ILE A 24 -7.203 -5.420 3.297 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -5.753 -7.449 4.761 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -5.631 -5.932 5.631 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -6.275 -7.504 2.376 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -5.669 -6.072 1.511 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -4.628 -6.906 2.690 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -7.564 -7.223 6.387 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -8.088 -5.708 5.612 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -8.212 -7.249 4.729 1.00 0.00 H new ATOM 369 N LEU A 25 -4.074 -3.378 1.928 1.00 0.00 N ATOM 370 CA LEU A 25 -3.865 -2.649 0.673 1.00 0.00 C ATOM 371 C LEU A 25 -3.584 -3.613 -0.475 1.00 0.00 C ATOM 372 O LEU A 25 -2.817 -4.562 -0.314 1.00 0.00 O ATOM 373 CB LEU A 25 -2.684 -1.675 0.816 1.00 0.00 C ATOM 374 CG LEU A 25 -1.581 -2.101 1.785 1.00 0.00 C ATOM 375 CD1 LEU A 25 -0.246 -1.500 1.371 1.00 0.00 C ATOM 376 CD2 LEU A 25 -1.934 -1.681 3.206 1.00 0.00 C ATOM 0 H LEU A 25 -3.212 -3.625 2.414 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.775 -2.092 0.452 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.239 -1.527 -0.168 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -3.072 -0.709 1.139 1.00 0.00 H new ATOM 0 HG LEU A 25 -1.494 -3.187 1.754 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.527 -1.814 2.072 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.012 -1.842 0.369 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -0.320 -0.412 1.375 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -1.140 -1.991 3.885 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.045 -0.598 3.248 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -2.870 -2.154 3.503 1.00 0.00 H new ATOM 388 N LYS A 26 -4.180 -3.362 -1.643 1.00 0.00 N ATOM 389 CA LYS A 26 -3.980 -4.213 -2.814 1.00 0.00 C ATOM 390 C LYS A 26 -2.883 -3.660 -3.719 1.00 0.00 C ATOM 391 O LYS A 26 -3.032 -2.587 -4.304 1.00 0.00 O ATOM 392 CB LYS A 26 -5.288 -4.334 -3.602 1.00 0.00 C ATOM 393 CG LYS A 26 -5.594 -5.744 -4.078 1.00 0.00 C ATOM 394 CD LYS A 26 -4.777 -6.106 -5.308 1.00 0.00 C ATOM 395 CE LYS A 26 -5.588 -5.943 -6.585 1.00 0.00 C ATOM 396 NZ LYS A 26 -4.947 -6.627 -7.741 1.00 0.00 N ATOM 0 H LYS A 26 -4.807 -2.573 -1.801 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.671 -5.198 -2.466 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.110 -3.986 -2.977 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.242 -3.672 -4.466 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.383 -6.453 -3.278 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.656 -5.829 -4.307 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.890 -5.474 -5.356 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.430 -7.136 -5.225 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.589 -6.347 -6.433 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -5.703 -4.882 -6.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.530 -6.492 -8.591 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.002 -6.224 -7.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.860 -7.643 -7.538 1.00 0.00 H new ATOM 410 N ILE A 27 -1.857 -4.469 -3.950 1.00 0.00 N ATOM 411 CA ILE A 27 -0.775 -4.092 -4.853 1.00 0.00 C ATOM 412 C ILE A 27 -1.094 -4.456 -6.302 1.00 0.00 C ATOM 413 O ILE A 27 -1.531 -5.569 -6.594 1.00 0.00 O ATOM 414 CB ILE A 27 0.548 -4.777 -4.437 1.00 0.00 C ATOM 415 CG1 ILE A 27 0.882 -4.440 -2.982 1.00 0.00 C ATOM 416 CG2 ILE A 27 1.691 -4.362 -5.354 1.00 0.00 C ATOM 417 CD1 ILE A 27 0.226 -5.362 -1.978 1.00 0.00 C ATOM 0 H ILE A 27 -1.750 -5.390 -3.525 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.665 -3.010 -4.783 1.00 0.00 H new ATOM 0 HB ILE A 27 0.417 -5.855 -4.529 1.00 0.00 H new ATOM 0 HG12 ILE A 27 1.963 -4.481 -2.848 1.00 0.00 H new ATOM 0 HG13 ILE A 27 0.574 -3.415 -2.776 1.00 0.00 H new ATOM 0 HG21 ILE A 27 2.609 -4.858 -5.039 1.00 0.00 H new ATOM 0 HG22 ILE A 27 1.457 -4.649 -6.379 1.00 0.00 H new ATOM 0 HG23 ILE A 27 1.826 -3.282 -5.301 1.00 0.00 H new ATOM 0 HD11 ILE A 27 0.509 -5.062 -0.969 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -0.857 -5.303 -2.084 1.00 0.00 H new ATOM 0 HD13 ILE A 27 0.553 -6.386 -2.157 1.00 0.00 H new ATOM 429 N LEU A 28 -0.865 -3.503 -7.208 1.00 0.00 N ATOM 430 CA LEU A 28 -1.114 -3.719 -8.631 1.00 0.00 C ATOM 431 C LEU A 28 0.202 -3.920 -9.382 1.00 0.00 C ATOM 432 O LEU A 28 0.282 -4.723 -10.311 1.00 0.00 O ATOM 433 CB LEU A 28 -1.890 -2.550 -9.260 1.00 0.00 C ATOM 434 CG LEU A 28 -2.479 -1.534 -8.281 1.00 0.00 C ATOM 435 CD1 LEU A 28 -2.947 -0.292 -9.020 1.00 0.00 C ATOM 436 CD2 LEU A 28 -3.624 -2.152 -7.497 1.00 0.00 C ATOM 0 H LEU A 28 -0.508 -2.575 -6.980 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.724 -4.618 -8.716 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.224 -2.023 -9.943 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.702 -2.960 -9.860 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.700 -1.242 -7.577 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.363 0.420 -8.307 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.102 0.164 -9.537 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.712 -0.567 -9.746 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.031 -1.415 -6.805 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.405 -2.473 -8.186 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.259 -3.012 -6.936 1.00 0.00 H new ATOM 448 N ASN A 29 1.235 -3.204 -8.955 1.00 0.00 N ATOM 449 CA ASN A 29 2.552 -3.308 -9.577 1.00 0.00 C ATOM 450 C ASN A 29 3.647 -3.090 -8.556 1.00 0.00 C ATOM 451 O ASN A 29 4.699 -3.733 -8.601 1.00 0.00 O ATOM 452 CB ASN A 29 2.692 -2.299 -10.721 1.00 0.00 C ATOM 453 CG ASN A 29 2.289 -0.895 -10.314 1.00 0.00 C ATOM 454 OD1 ASN A 29 3.136 -0.033 -10.086 1.00 0.00 O ATOM 455 ND2 ASN A 29 0.987 -0.656 -10.227 1.00 0.00 N ATOM 0 H ASN A 29 1.187 -2.544 -8.179 1.00 0.00 H new ATOM 0 HA ASN A 29 2.652 -4.314 -9.984 1.00 0.00 H new ATOM 0 HB2 ASN A 29 3.725 -2.290 -11.068 1.00 0.00 H new ATOM 0 HB3 ASN A 29 2.076 -2.620 -11.561 1.00 0.00 H new ATOM 0 HD21 ASN A 29 0.655 0.272 -9.962 1.00 0.00 H new ATOM 0 HD22 ASN A 29 0.318 -1.400 -10.425 1.00 0.00 H new ATOM 529 N ASN A 35 11.296 2.499 -3.249 1.00 0.00 N ATOM 530 CA ASN A 35 10.771 3.105 -2.034 1.00 0.00 C ATOM 531 C ASN A 35 9.284 3.425 -2.118 1.00 0.00 C ATOM 532 O ASN A 35 8.598 3.406 -1.097 1.00 0.00 O ATOM 533 CB ASN A 35 11.572 4.355 -1.658 1.00 0.00 C ATOM 534 CG ASN A 35 13.070 4.116 -1.679 1.00 0.00 C ATOM 535 OD1 ASN A 35 13.643 3.769 -2.713 1.00 0.00 O ATOM 536 ND2 ASN A 35 13.715 4.301 -0.532 1.00 0.00 N ATOM 0 HA ASN A 35 10.884 2.360 -1.247 1.00 0.00 H new ATOM 0 HB2 ASN A 35 11.327 5.161 -2.350 1.00 0.00 H new ATOM 0 HB3 ASN A 35 11.275 4.687 -0.663 1.00 0.00 H new ATOM 0 HD21 ASN A 35 14.723 4.155 -0.485 1.00 0.00 H new ATOM 0 HD22 ASN A 35 13.202 4.589 0.301 1.00 0.00 H new ATOM 543 N TRP A 36 8.767 3.682 -3.309 1.00 0.00 N ATOM 544 CA TRP A 36 7.340 3.960 -3.449 1.00 0.00 C ATOM 545 C TRP A 36 6.658 2.811 -4.192 1.00 0.00 C ATOM 546 O TRP A 36 7.152 2.368 -5.228 1.00 0.00 O ATOM 547 CB TRP A 36 7.126 5.261 -4.209 1.00 0.00 C ATOM 548 CG TRP A 36 7.621 6.458 -3.455 1.00 0.00 C ATOM 549 CD1 TRP A 36 8.736 7.198 -3.730 1.00 0.00 C ATOM 550 CD2 TRP A 36 7.026 7.047 -2.291 1.00 0.00 C ATOM 551 NE1 TRP A 36 8.870 8.211 -2.811 1.00 0.00 N ATOM 552 CE2 TRP A 36 7.831 8.140 -1.918 1.00 0.00 C ATOM 553 CE3 TRP A 36 5.888 6.759 -1.529 1.00 0.00 C ATOM 554 CZ2 TRP A 36 7.537 8.942 -0.818 1.00 0.00 C ATOM 555 CZ3 TRP A 36 5.597 7.556 -0.438 1.00 0.00 C ATOM 556 CH2 TRP A 36 6.419 8.637 -0.091 1.00 0.00 C ATOM 0 H TRP A 36 9.299 3.705 -4.179 1.00 0.00 H new ATOM 0 HA TRP A 36 6.904 4.057 -2.455 1.00 0.00 H new ATOM 0 HB2 TRP A 36 7.638 5.204 -5.170 1.00 0.00 H new ATOM 0 HB3 TRP A 36 6.064 5.383 -4.420 1.00 0.00 H new ATOM 0 HD1 TRP A 36 9.414 7.014 -4.550 1.00 0.00 H new ATOM 0 HE1 TRP A 36 9.620 8.903 -2.795 1.00 0.00 H new ATOM 0 HE3 TRP A 36 5.248 5.928 -1.789 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 8.169 9.775 -0.548 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 4.722 7.342 0.157 1.00 0.00 H new ATOM 0 HH2 TRP A 36 6.165 9.241 0.767 1.00 0.00 H new ATOM 567 N TYR A 37 5.533 2.319 -3.670 1.00 0.00 N ATOM 568 CA TYR A 37 4.804 1.214 -4.295 1.00 0.00 C ATOM 569 C TYR A 37 3.420 1.684 -4.752 1.00 0.00 C ATOM 570 O TYR A 37 2.916 2.696 -4.267 1.00 0.00 O ATOM 571 CB TYR A 37 4.648 0.045 -3.312 1.00 0.00 C ATOM 572 CG TYR A 37 5.916 -0.750 -3.039 1.00 0.00 C ATOM 573 CD1 TYR A 37 7.144 -0.385 -3.581 1.00 0.00 C ATOM 574 CD2 TYR A 37 5.873 -1.880 -2.228 1.00 0.00 C ATOM 575 CE1 TYR A 37 8.286 -1.122 -3.323 1.00 0.00 C ATOM 576 CE2 TYR A 37 7.011 -2.619 -1.967 1.00 0.00 C ATOM 577 CZ TYR A 37 8.214 -2.236 -2.516 1.00 0.00 C ATOM 578 OH TYR A 37 9.352 -2.970 -2.258 1.00 0.00 O ATOM 0 H TYR A 37 5.106 2.670 -2.813 1.00 0.00 H new ATOM 0 HA TYR A 37 5.375 0.876 -5.160 1.00 0.00 H new ATOM 0 HB2 TYR A 37 4.273 0.435 -2.366 1.00 0.00 H new ATOM 0 HB3 TYR A 37 3.889 -0.635 -3.699 1.00 0.00 H new ATOM 0 HD1 TYR A 37 7.207 0.488 -4.214 1.00 0.00 H new ATOM 0 HD2 TYR A 37 4.932 -2.185 -1.794 1.00 0.00 H new ATOM 0 HE1 TYR A 37 9.231 -0.825 -3.753 1.00 0.00 H new ATOM 0 HE2 TYR A 37 6.957 -3.493 -1.335 1.00 0.00 H new ATOM 0 HH TYR A 37 9.130 -3.723 -1.671 1.00 0.00 H new ATOM 588 N ARG A 38 2.812 0.956 -5.687 1.00 0.00 N ATOM 589 CA ARG A 38 1.494 1.322 -6.195 1.00 0.00 C ATOM 590 C ARG A 38 0.422 0.333 -5.734 1.00 0.00 C ATOM 591 O ARG A 38 0.455 -0.845 -6.091 1.00 0.00 O ATOM 592 CB ARG A 38 1.530 1.420 -7.723 1.00 0.00 C ATOM 593 CG ARG A 38 0.441 2.301 -8.314 1.00 0.00 C ATOM 594 CD ARG A 38 1.002 3.625 -8.797 1.00 0.00 C ATOM 595 NE ARG A 38 0.804 3.824 -10.229 1.00 0.00 N ATOM 596 CZ ARG A 38 0.306 4.936 -10.765 1.00 0.00 C ATOM 597 NH1 ARG A 38 -0.060 5.952 -9.992 1.00 0.00 N ATOM 598 NH2 ARG A 38 0.177 5.035 -12.081 1.00 0.00 N ATOM 0 H ARG A 38 3.209 0.115 -6.105 1.00 0.00 H new ATOM 0 HA ARG A 38 1.229 2.298 -5.787 1.00 0.00 H new ATOM 0 HB2 ARG A 38 2.502 1.808 -8.029 1.00 0.00 H new ATOM 0 HB3 ARG A 38 1.440 0.418 -8.143 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -0.038 1.782 -9.144 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -0.329 2.482 -7.564 1.00 0.00 H new ATOM 0 HD2 ARG A 38 0.526 4.439 -8.251 1.00 0.00 H new ATOM 0 HD3 ARG A 38 2.067 3.669 -8.571 1.00 0.00 H new ATOM 0 HE ARG A 38 1.063 3.064 -10.858 1.00 0.00 H new ATOM 0 HH11 ARG A 38 0.040 5.884 -8.979 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -0.441 6.800 -10.411 1.00 0.00 H new ATOM 0 HH21 ARG A 38 0.459 4.260 -12.681 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -0.204 5.886 -12.493 1.00 0.00 H new ATOM 612 N ALA A 39 -0.586 0.846 -5.025 1.00 0.00 N ATOM 613 CA ALA A 39 -1.690 0.008 -4.562 1.00 0.00 C ATOM 614 C ALA A 39 -3.041 0.716 -4.652 1.00 0.00 C ATOM 615 O ALA A 39 -3.127 1.878 -5.048 1.00 0.00 O ATOM 616 CB ALA A 39 -1.429 -0.447 -3.133 1.00 0.00 C ATOM 0 H ALA A 39 -0.659 1.829 -4.762 1.00 0.00 H new ATOM 0 HA ALA A 39 -1.740 -0.858 -5.222 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -2.255 -1.071 -2.793 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -0.503 -1.020 -3.097 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -1.342 0.424 -2.484 1.00 0.00 H new ATOM 622 N GLU A 40 -4.094 -0.016 -4.284 1.00 0.00 N ATOM 623 CA GLU A 40 -5.462 0.503 -4.308 1.00 0.00 C ATOM 624 C GLU A 40 -6.138 0.318 -2.948 1.00 0.00 C ATOM 625 O GLU A 40 -5.863 -0.655 -2.245 1.00 0.00 O ATOM 626 CB GLU A 40 -6.300 -0.261 -5.330 1.00 0.00 C ATOM 627 CG GLU A 40 -6.078 0.205 -6.758 1.00 0.00 C ATOM 628 CD GLU A 40 -7.370 0.414 -7.516 1.00 0.00 C ATOM 629 OE1 GLU A 40 -8.281 1.068 -6.968 1.00 0.00 O ATOM 630 OE2 GLU A 40 -7.472 -0.079 -8.659 1.00 0.00 O ATOM 0 H GLU A 40 -4.023 -0.981 -3.962 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.401 1.561 -4.564 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -6.065 -1.323 -5.261 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -7.355 -0.151 -5.079 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -5.514 1.138 -6.747 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -5.469 -0.530 -7.284 1.00 0.00 H new ATOM 637 N LEU A 41 -7.044 1.229 -2.587 1.00 0.00 N ATOM 638 CA LEU A 41 -7.776 1.138 -1.329 1.00 0.00 C ATOM 639 C LEU A 41 -9.197 1.683 -1.506 1.00 0.00 C ATOM 640 O LEU A 41 -9.405 2.719 -2.138 1.00 0.00 O ATOM 641 CB LEU A 41 -7.033 1.894 -0.213 1.00 0.00 C ATOM 642 CG LEU A 41 -7.321 3.398 -0.092 1.00 0.00 C ATOM 643 CD1 LEU A 41 -7.336 3.825 1.369 1.00 0.00 C ATOM 644 CD2 LEU A 41 -6.290 4.200 -0.868 1.00 0.00 C ATOM 0 H LEU A 41 -7.287 2.041 -3.154 1.00 0.00 H new ATOM 0 HA LEU A 41 -7.842 0.090 -1.037 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -7.277 1.423 0.739 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -5.962 1.764 -0.368 1.00 0.00 H new ATOM 0 HG LEU A 41 -8.305 3.594 -0.518 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -7.542 4.893 1.434 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -8.111 3.273 1.901 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -6.366 3.614 1.820 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -6.509 5.263 -0.772 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -5.296 3.996 -0.470 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -6.325 3.916 -1.920 1.00 0.00 H new ATOM 656 N ASP A 42 -10.171 0.893 -1.061 1.00 0.00 N ATOM 657 CA ASP A 42 -11.588 1.227 -1.221 1.00 0.00 C ATOM 658 C ASP A 42 -11.936 1.609 -2.665 1.00 0.00 C ATOM 659 O ASP A 42 -12.765 2.489 -2.895 1.00 0.00 O ATOM 660 CB ASP A 42 -11.977 2.359 -0.269 1.00 0.00 C ATOM 661 CG ASP A 42 -13.246 2.048 0.503 1.00 0.00 C ATOM 662 OD1 ASP A 42 -13.251 1.057 1.262 1.00 0.00 O ATOM 663 OD2 ASP A 42 -14.235 2.796 0.348 1.00 0.00 O ATOM 0 H ASP A 42 -10.004 0.008 -0.582 1.00 0.00 H new ATOM 0 HA ASP A 42 -12.160 0.332 -0.974 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -11.162 2.538 0.432 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -12.116 3.278 -0.838 1.00 0.00 H new ATOM 668 N GLY A 43 -11.317 0.931 -3.630 1.00 0.00 N ATOM 669 CA GLY A 43 -11.596 1.208 -5.034 1.00 0.00 C ATOM 670 C GLY A 43 -10.822 2.397 -5.582 1.00 0.00 C ATOM 671 O GLY A 43 -11.168 2.939 -6.630 1.00 0.00 O ATOM 0 H GLY A 43 -10.629 0.196 -3.467 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -11.356 0.324 -5.625 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -12.663 1.392 -5.155 1.00 0.00 H new ATOM 675 N LYS A 44 -9.804 2.829 -4.849 1.00 0.00 N ATOM 676 CA LYS A 44 -8.993 3.975 -5.251 1.00 0.00 C ATOM 677 C LYS A 44 -7.544 3.542 -5.432 1.00 0.00 C ATOM 678 O LYS A 44 -7.017 2.793 -4.615 1.00 0.00 O ATOM 679 CB LYS A 44 -9.067 5.057 -4.171 1.00 0.00 C ATOM 680 CG LYS A 44 -9.614 6.383 -4.674 1.00 0.00 C ATOM 681 CD LYS A 44 -8.644 7.063 -5.628 1.00 0.00 C ATOM 682 CE LYS A 44 -9.108 8.465 -5.991 1.00 0.00 C ATOM 683 NZ LYS A 44 -8.408 9.508 -5.193 1.00 0.00 N ATOM 0 H LYS A 44 -9.518 2.402 -3.968 1.00 0.00 H new ATOM 0 HA LYS A 44 -9.373 4.371 -6.193 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -9.695 4.701 -3.354 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -8.070 5.217 -3.760 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -10.566 6.217 -5.179 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -9.813 7.040 -3.827 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -7.656 7.113 -5.170 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -8.545 6.466 -6.534 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -8.932 8.642 -7.052 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -10.183 8.545 -5.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -8.754 10.448 -5.472 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -8.596 9.356 -4.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -7.384 9.450 -5.367 1.00 0.00 H new ATOM 697 N GLU A 45 -6.873 4.064 -6.456 1.00 0.00 N ATOM 698 CA GLU A 45 -5.468 3.739 -6.685 1.00 0.00 C ATOM 699 C GLU A 45 -4.582 4.923 -6.314 1.00 0.00 C ATOM 700 O GLU A 45 -5.021 6.071 -6.299 1.00 0.00 O ATOM 701 CB GLU A 45 -5.237 3.315 -8.137 1.00 0.00 C ATOM 702 CG GLU A 45 -3.824 2.850 -8.433 1.00 0.00 C ATOM 703 CD GLU A 45 -3.065 3.813 -9.320 1.00 0.00 C ATOM 704 OE1 GLU A 45 -3.226 5.038 -9.143 1.00 0.00 O ATOM 705 OE2 GLU A 45 -2.309 3.342 -10.195 1.00 0.00 O ATOM 0 H GLU A 45 -7.276 4.709 -7.136 1.00 0.00 H new ATOM 0 HA GLU A 45 -5.200 2.898 -6.046 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -5.931 2.511 -8.384 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -5.476 4.154 -8.791 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -3.284 2.724 -7.495 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -3.861 1.872 -8.913 1.00 0.00 H new ATOM 712 N GLY A 46 -3.367 4.591 -5.870 1.00 0.00 N ATOM 713 CA GLY A 46 -2.432 5.596 -5.399 1.00 0.00 C ATOM 714 C GLY A 46 -1.143 4.986 -4.866 1.00 0.00 C ATOM 715 O GLY A 46 -1.163 3.966 -4.176 1.00 0.00 O ATOM 0 H GLY A 46 -3.015 3.634 -5.830 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -2.197 6.280 -6.214 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -2.903 6.187 -4.613 1.00 0.00 H new ATOM 719 N LEU A 47 -0.053 5.726 -5.034 1.00 0.00 N ATOM 720 CA LEU A 47 1.251 5.341 -4.495 1.00 0.00 C ATOM 721 C LEU A 47 1.273 5.330 -2.951 1.00 0.00 C ATOM 722 O LEU A 47 0.566 6.096 -2.296 1.00 0.00 O ATOM 723 CB LEU A 47 2.317 6.317 -5.010 1.00 0.00 C ATOM 724 CG LEU A 47 3.476 5.694 -5.776 1.00 0.00 C ATOM 725 CD1 LEU A 47 3.052 5.337 -7.183 1.00 0.00 C ATOM 726 CD2 LEU A 47 4.666 6.642 -5.802 1.00 0.00 C ATOM 0 H LEU A 47 -0.046 6.608 -5.546 1.00 0.00 H new ATOM 0 HA LEU A 47 1.459 4.325 -4.832 1.00 0.00 H new ATOM 0 HB2 LEU A 47 1.831 7.048 -5.657 1.00 0.00 H new ATOM 0 HB3 LEU A 47 2.722 6.864 -4.159 1.00 0.00 H new ATOM 0 HG LEU A 47 3.774 4.779 -5.265 1.00 0.00 H new ATOM 0 HD11 LEU A 47 3.893 4.893 -7.715 1.00 0.00 H new ATOM 0 HD12 LEU A 47 2.229 4.623 -7.145 1.00 0.00 H new ATOM 0 HD13 LEU A 47 2.727 6.237 -7.705 1.00 0.00 H new ATOM 0 HD21 LEU A 47 5.486 6.182 -6.353 1.00 0.00 H new ATOM 0 HD22 LEU A 47 4.379 7.573 -6.290 1.00 0.00 H new ATOM 0 HD23 LEU A 47 4.987 6.851 -4.782 1.00 0.00 H new ATOM 738 N ILE A 48 2.124 4.459 -2.400 1.00 0.00 N ATOM 739 CA ILE A 48 2.287 4.347 -0.940 1.00 0.00 C ATOM 740 C ILE A 48 3.775 4.220 -0.577 1.00 0.00 C ATOM 741 O ILE A 48 4.565 3.731 -1.383 1.00 0.00 O ATOM 742 CB ILE A 48 1.437 3.179 -0.331 1.00 0.00 C ATOM 743 CG1 ILE A 48 2.274 2.174 0.477 1.00 0.00 C ATOM 744 CG2 ILE A 48 0.632 2.448 -1.399 1.00 0.00 C ATOM 745 CD1 ILE A 48 3.163 1.286 -0.362 1.00 0.00 C ATOM 0 H ILE A 48 2.711 3.821 -2.938 1.00 0.00 H new ATOM 0 HA ILE A 48 1.902 5.264 -0.493 1.00 0.00 H new ATOM 0 HB ILE A 48 0.748 3.658 0.364 1.00 0.00 H new ATOM 0 HG12 ILE A 48 2.894 2.723 1.186 1.00 0.00 H new ATOM 0 HG13 ILE A 48 1.601 1.546 1.061 1.00 0.00 H new ATOM 0 HG21 ILE A 48 0.057 1.646 -0.936 1.00 0.00 H new ATOM 0 HG22 ILE A 48 -0.048 3.148 -1.885 1.00 0.00 H new ATOM 0 HG23 ILE A 48 1.310 2.026 -2.141 1.00 0.00 H new ATOM 0 HD11 ILE A 48 3.717 0.608 0.287 1.00 0.00 H new ATOM 0 HD12 ILE A 48 2.551 0.707 -1.053 1.00 0.00 H new ATOM 0 HD13 ILE A 48 3.863 1.902 -0.927 1.00 0.00 H new ATOM 757 N PRO A 49 4.200 4.686 0.625 1.00 0.00 N ATOM 758 CA PRO A 49 5.610 4.619 1.019 1.00 0.00 C ATOM 759 C PRO A 49 5.999 3.196 1.433 1.00 0.00 C ATOM 760 O PRO A 49 5.455 2.648 2.390 1.00 0.00 O ATOM 761 CB PRO A 49 5.707 5.608 2.178 1.00 0.00 C ATOM 762 CG PRO A 49 4.341 5.606 2.784 1.00 0.00 C ATOM 763 CD PRO A 49 3.365 5.318 1.664 1.00 0.00 C ATOM 0 HA PRO A 49 6.296 4.869 0.210 1.00 0.00 H new ATOM 0 HB2 PRO A 49 6.463 5.300 2.901 1.00 0.00 H new ATOM 0 HB3 PRO A 49 5.986 6.602 1.829 1.00 0.00 H new ATOM 0 HG2 PRO A 49 4.266 4.850 3.566 1.00 0.00 H new ATOM 0 HG3 PRO A 49 4.123 6.568 3.249 1.00 0.00 H new ATOM 0 HD2 PRO A 49 2.564 4.655 1.992 1.00 0.00 H new ATOM 0 HD3 PRO A 49 2.894 6.231 1.299 1.00 0.00 H new ATOM 771 N SER A 50 6.936 2.610 0.690 1.00 0.00 N ATOM 772 CA SER A 50 7.408 1.233 0.927 1.00 0.00 C ATOM 773 C SER A 50 8.052 0.954 2.305 1.00 0.00 C ATOM 774 O SER A 50 8.795 -0.007 2.487 1.00 0.00 O ATOM 775 CB SER A 50 8.459 0.839 -0.107 1.00 0.00 C ATOM 776 OG SER A 50 8.736 -0.554 -0.058 1.00 0.00 O ATOM 0 H SER A 50 7.394 3.071 -0.096 1.00 0.00 H new ATOM 0 HA SER A 50 6.488 0.653 0.865 1.00 0.00 H new ATOM 0 HB2 SER A 50 8.110 1.107 -1.104 1.00 0.00 H new ATOM 0 HB3 SER A 50 9.376 1.401 0.071 1.00 0.00 H new ATOM 0 HG SER A 50 8.685 -0.930 -0.962 1.00 0.00 H new ATOM 782 N ASN A 51 7.713 1.828 3.253 1.00 0.00 N ATOM 783 CA ASN A 51 8.214 1.694 4.627 1.00 0.00 C ATOM 784 C ASN A 51 7.076 1.498 5.627 1.00 0.00 C ATOM 785 O ASN A 51 7.290 0.985 6.726 1.00 0.00 O ATOM 786 CB ASN A 51 9.084 2.889 5.052 1.00 0.00 C ATOM 787 CG ASN A 51 8.843 4.142 4.229 1.00 0.00 C ATOM 788 OD1 ASN A 51 8.123 5.046 4.652 1.00 0.00 O ATOM 789 ND2 ASN A 51 9.455 4.205 3.053 1.00 0.00 N ATOM 0 H ASN A 51 7.100 2.629 3.101 1.00 0.00 H new ATOM 0 HA ASN A 51 8.841 0.802 4.633 1.00 0.00 H new ATOM 0 HB2 ASN A 51 8.892 3.112 6.102 1.00 0.00 H new ATOM 0 HB3 ASN A 51 10.134 2.609 4.972 1.00 0.00 H new ATOM 0 HD21 ASN A 51 9.337 5.027 2.460 1.00 0.00 H new ATOM 0 HD22 ASN A 51 10.043 3.432 2.742 1.00 0.00 H new ATOM 796 N TYR A 52 5.876 1.917 5.254 1.00 0.00 N ATOM 797 CA TYR A 52 4.724 1.811 6.141 1.00 0.00 C ATOM 798 C TYR A 52 3.884 0.563 5.856 1.00 0.00 C ATOM 799 O TYR A 52 2.782 0.411 6.396 1.00 0.00 O ATOM 800 CB TYR A 52 3.858 3.067 5.991 1.00 0.00 C ATOM 801 CG TYR A 52 4.550 4.365 6.404 1.00 0.00 C ATOM 802 CD1 TYR A 52 5.935 4.455 6.534 1.00 0.00 C ATOM 803 CD2 TYR A 52 3.807 5.507 6.660 1.00 0.00 C ATOM 804 CE1 TYR A 52 6.547 5.639 6.903 1.00 0.00 C ATOM 805 CE2 TYR A 52 4.410 6.693 7.031 1.00 0.00 C ATOM 806 CZ TYR A 52 5.781 6.754 7.151 1.00 0.00 C ATOM 807 OH TYR A 52 6.387 7.935 7.520 1.00 0.00 O ATOM 0 H TYR A 52 5.673 2.333 4.345 1.00 0.00 H new ATOM 0 HA TYR A 52 5.094 1.723 7.162 1.00 0.00 H new ATOM 0 HB2 TYR A 52 3.542 3.153 4.951 1.00 0.00 H new ATOM 0 HB3 TYR A 52 2.955 2.945 6.590 1.00 0.00 H new ATOM 0 HD1 TYR A 52 6.542 3.583 6.343 1.00 0.00 H new ATOM 0 HD2 TYR A 52 2.732 5.468 6.567 1.00 0.00 H new ATOM 0 HE1 TYR A 52 7.622 5.688 6.996 1.00 0.00 H new ATOM 0 HE2 TYR A 52 3.809 7.569 7.226 1.00 0.00 H new ATOM 0 HH TYR A 52 5.704 8.624 7.656 1.00 0.00 H new ATOM 817 N ILE A 53 4.384 -0.328 5.004 1.00 0.00 N ATOM 818 CA ILE A 53 3.645 -1.540 4.671 1.00 0.00 C ATOM 819 C ILE A 53 4.532 -2.781 4.740 1.00 0.00 C ATOM 820 O ILE A 53 5.753 -2.682 4.863 1.00 0.00 O ATOM 821 CB ILE A 53 3.010 -1.445 3.267 1.00 0.00 C ATOM 822 CG1 ILE A 53 4.090 -1.375 2.181 1.00 0.00 C ATOM 823 CG2 ILE A 53 2.096 -0.233 3.185 1.00 0.00 C ATOM 824 CD1 ILE A 53 4.065 -2.552 1.229 1.00 0.00 C ATOM 0 H ILE A 53 5.286 -0.235 4.537 1.00 0.00 H new ATOM 0 HA ILE A 53 2.854 -1.634 5.415 1.00 0.00 H new ATOM 0 HB ILE A 53 2.418 -2.344 3.098 1.00 0.00 H new ATOM 0 HG12 ILE A 53 3.963 -0.454 1.612 1.00 0.00 H new ATOM 0 HG13 ILE A 53 5.069 -1.323 2.656 1.00 0.00 H new ATOM 0 HG21 ILE A 53 1.654 -0.177 2.190 1.00 0.00 H new ATOM 0 HG22 ILE A 53 1.304 -0.323 3.929 1.00 0.00 H new ATOM 0 HG23 ILE A 53 2.673 0.672 3.377 1.00 0.00 H new ATOM 0 HD11 ILE A 53 4.855 -2.437 0.487 1.00 0.00 H new ATOM 0 HD12 ILE A 53 4.223 -3.475 1.787 1.00 0.00 H new ATOM 0 HD13 ILE A 53 3.099 -2.593 0.726 1.00 0.00 H new ATOM 836 N GLU A 54 3.898 -3.946 4.665 1.00 0.00 N ATOM 837 CA GLU A 54 4.611 -5.218 4.724 1.00 0.00 C ATOM 838 C GLU A 54 3.846 -6.295 3.960 1.00 0.00 C ATOM 839 O GLU A 54 2.638 -6.463 4.136 1.00 0.00 O ATOM 840 CB GLU A 54 4.813 -5.646 6.182 1.00 0.00 C ATOM 841 CG GLU A 54 6.257 -5.973 6.527 1.00 0.00 C ATOM 842 CD GLU A 54 6.879 -4.956 7.464 1.00 0.00 C ATOM 843 OE1 GLU A 54 7.358 -3.912 6.975 1.00 0.00 O ATOM 844 OE2 GLU A 54 6.888 -5.204 8.689 1.00 0.00 O ATOM 0 H GLU A 54 2.887 -4.036 4.563 1.00 0.00 H new ATOM 0 HA GLU A 54 5.588 -5.089 4.257 1.00 0.00 H new ATOM 0 HB2 GLU A 54 4.464 -4.848 6.838 1.00 0.00 H new ATOM 0 HB3 GLU A 54 4.193 -6.520 6.384 1.00 0.00 H new ATOM 0 HG2 GLU A 54 6.302 -6.960 6.987 1.00 0.00 H new ATOM 0 HG3 GLU A 54 6.843 -6.022 5.609 1.00 0.00 H new