USER MOD reduce.3.24.130724 H: found=0, std=0, add=379, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 371 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 43 GLN : amide:sc= 0.281 K(o=1.2,f=-1.4) USER MOD Set 1.2: A 48 GLN : amide:sc= 0.895 K(o=1.2,f=0) USER MOD Set 2.1: A 18 CYS SG : rot 20:sc= 1.38 USER MOD Set 2.2: A 21 CYS SG : rot -40:sc= 0.716 USER MOD Set 2.3: A 44 CYS SG : rot -79:sc= 0.631 USER MOD Set 2.4: A 47 CYS SG : rot 155:sc= 0.447 USER MOD Set 3.1: A 3 CYS SG : rot 120:sc= 0.394 USER MOD Set 3.2: A 6 CYS SG : rot -46:sc= 0.239 USER MOD Set 3.3: A 26 HIS : no HE2:sc= -0.247 X(o=0.74,f=0.37) USER MOD Set 3.4: A 29 CYS SG : rot 175:sc= 0.352 USER MOD Single : A 1 ALA N :NH3+ -152:sc= 0.78 (180deg=-0.948) USER MOD Single : A 4 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.064) USER MOD Single : A 8 LYS NZ :NH3+ -166:sc= 1.22 (180deg=1.18) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 166:sc= 1.42 (180deg=0.797) USER MOD Single : A 22 ASN : amide:sc= 0.542 K(o=0.54,f=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 4.023 11.017 -5.812 1.00 0.00 N ATOM 2 CA ALA A 1 2.728 10.801 -6.477 1.00 0.00 C ATOM 3 C ALA A 1 2.128 9.449 -6.087 1.00 0.00 C ATOM 4 O ALA A 1 1.058 9.409 -5.481 1.00 0.00 O ATOM 5 CB ALA A 1 2.862 10.939 -7.998 1.00 0.00 C ATOM 0 H1 ALA A 1 4.183 12.037 -5.687 1.00 0.00 H new ATOM 0 H2 ALA A 1 4.018 10.551 -4.882 1.00 0.00 H new ATOM 0 H3 ALA A 1 4.784 10.616 -6.396 1.00 0.00 H new ATOM 0 HA ALA A 1 2.040 11.575 -6.136 1.00 0.00 H new ATOM 0 HB1 ALA A 1 1.891 10.775 -8.465 1.00 0.00 H new ATOM 0 HB2 ALA A 1 3.218 11.940 -8.243 1.00 0.00 H new ATOM 0 HB3 ALA A 1 3.573 10.201 -8.369 1.00 0.00 H new ATOM 13 N ARG A 2 2.807 8.347 -6.435 1.00 0.00 N ATOM 14 CA ARG A 2 2.424 7.004 -6.017 1.00 0.00 C ATOM 15 C ARG A 2 3.657 6.098 -6.010 1.00 0.00 C ATOM 16 O ARG A 2 4.660 6.415 -6.647 1.00 0.00 O ATOM 17 CB ARG A 2 1.311 6.475 -6.939 1.00 0.00 C ATOM 18 CG ARG A 2 0.533 5.271 -6.385 1.00 0.00 C ATOM 19 CD ARG A 2 -0.136 5.596 -5.044 1.00 0.00 C ATOM 20 NE ARG A 2 -1.127 4.581 -4.671 1.00 0.00 N ATOM 21 CZ ARG A 2 -1.982 4.705 -3.640 1.00 0.00 C ATOM 22 NH1 ARG A 2 -1.978 5.808 -2.877 1.00 0.00 N ATOM 23 NH2 ARG A 2 -2.840 3.714 -3.368 1.00 0.00 N ATOM 0 H ARG A 2 3.643 8.370 -7.019 1.00 0.00 H new ATOM 0 HA ARG A 2 2.026 7.021 -5.002 1.00 0.00 H new ATOM 0 HB2 ARG A 2 0.608 7.284 -7.137 1.00 0.00 H new ATOM 0 HB3 ARG A 2 1.753 6.195 -7.895 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -0.226 4.965 -7.105 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.211 4.427 -6.258 1.00 0.00 H new ATOM 0 HD2 ARG A 2 0.624 5.666 -4.266 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -0.619 6.571 -5.106 1.00 0.00 H new ATOM 0 HE ARG A 2 -1.171 3.728 -5.228 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -1.322 6.563 -3.076 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -2.631 5.891 -2.098 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -2.843 2.870 -3.941 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -3.491 3.803 -2.587 1.00 0.00 H new ATOM 37 N CYS A 3 3.579 4.980 -5.279 1.00 0.00 N ATOM 38 CA CYS A 3 4.707 4.114 -4.970 1.00 0.00 C ATOM 39 C CYS A 3 4.272 2.647 -4.991 1.00 0.00 C ATOM 40 O CYS A 3 3.103 2.345 -4.752 1.00 0.00 O ATOM 41 CB CYS A 3 5.229 4.516 -3.591 1.00 0.00 C ATOM 42 SG CYS A 3 6.614 3.549 -2.949 1.00 0.00 S ATOM 0 H CYS A 3 2.701 4.649 -4.878 1.00 0.00 H new ATOM 0 HA CYS A 3 5.496 4.225 -5.714 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.531 5.563 -3.631 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.406 4.449 -2.880 1.00 0.00 H new ATOM 0 HG CYS A 3 7.631 4.332 -2.742 1.00 0.00 H new ATOM 47 N LYS A 4 5.220 1.743 -5.268 1.00 0.00 N ATOM 48 CA LYS A 4 5.021 0.300 -5.206 1.00 0.00 C ATOM 49 C LYS A 4 4.799 -0.175 -3.768 1.00 0.00 C ATOM 50 O LYS A 4 3.849 -0.906 -3.494 1.00 0.00 O ATOM 51 CB LYS A 4 6.223 -0.402 -5.854 1.00 0.00 C ATOM 52 CG LYS A 4 6.072 -1.929 -5.840 1.00 0.00 C ATOM 53 CD LYS A 4 7.246 -2.584 -6.576 1.00 0.00 C ATOM 54 CE LYS A 4 7.156 -4.116 -6.558 1.00 0.00 C ATOM 55 NZ LYS A 4 7.296 -4.669 -5.197 1.00 0.00 N ATOM 0 H LYS A 4 6.165 2.006 -5.547 1.00 0.00 H new ATOM 0 HA LYS A 4 4.118 0.041 -5.760 1.00 0.00 H new ATOM 0 HB2 LYS A 4 6.333 -0.058 -6.882 1.00 0.00 H new ATOM 0 HB3 LYS A 4 7.134 -0.123 -5.325 1.00 0.00 H new ATOM 0 HG2 LYS A 4 6.032 -2.288 -4.812 1.00 0.00 H new ATOM 0 HG3 LYS A 4 5.132 -2.213 -6.314 1.00 0.00 H new ATOM 0 HD2 LYS A 4 7.267 -2.235 -7.608 1.00 0.00 H new ATOM 0 HD3 LYS A 4 8.183 -2.271 -6.115 1.00 0.00 H new ATOM 0 HE2 LYS A 4 6.199 -4.427 -6.977 1.00 0.00 H new ATOM 0 HE3 LYS A 4 7.934 -4.531 -7.198 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 7.348 -5.706 -5.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 8.164 -4.300 -4.760 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 6.474 -4.391 -4.623 1.00 0.00 H new ATOM 69 N VAL A 5 5.699 0.219 -2.862 1.00 0.00 N ATOM 70 CA VAL A 5 5.773 -0.304 -1.504 1.00 0.00 C ATOM 71 C VAL A 5 4.611 0.233 -0.671 1.00 0.00 C ATOM 72 O VAL A 5 3.686 -0.514 -0.352 1.00 0.00 O ATOM 73 CB VAL A 5 7.140 0.030 -0.885 1.00 0.00 C ATOM 74 CG1 VAL A 5 7.247 -0.432 0.574 1.00 0.00 C ATOM 75 CG2 VAL A 5 8.255 -0.646 -1.686 1.00 0.00 C ATOM 0 H VAL A 5 6.408 0.925 -3.061 1.00 0.00 H new ATOM 0 HA VAL A 5 5.682 -1.390 -1.523 1.00 0.00 H new ATOM 0 HB VAL A 5 7.243 1.115 -0.913 1.00 0.00 H new ATOM 0 HG11 VAL A 5 8.231 -0.173 0.966 1.00 0.00 H new ATOM 0 HG12 VAL A 5 6.478 0.061 1.169 1.00 0.00 H new ATOM 0 HG13 VAL A 5 7.109 -1.512 0.625 1.00 0.00 H new ATOM 0 HG21 VAL A 5 9.220 -0.404 -1.241 1.00 0.00 H new ATOM 0 HG22 VAL A 5 8.109 -1.726 -1.672 1.00 0.00 H new ATOM 0 HG23 VAL A 5 8.231 -0.290 -2.716 1.00 0.00 H new ATOM 85 N CYS A 6 4.666 1.516 -0.297 1.00 0.00 N ATOM 86 CA CYS A 6 3.736 2.077 0.671 1.00 0.00 C ATOM 87 C CYS A 6 2.347 2.263 0.057 1.00 0.00 C ATOM 88 O CYS A 6 1.353 2.061 0.752 1.00 0.00 O ATOM 89 CB CYS A 6 4.281 3.373 1.283 1.00 0.00 C ATOM 90 SG CYS A 6 4.662 4.730 0.146 1.00 0.00 S ATOM 0 H CYS A 6 5.350 2.182 -0.656 1.00 0.00 H new ATOM 0 HA CYS A 6 3.630 1.365 1.489 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.554 3.735 2.009 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.189 3.130 1.835 1.00 0.00 H new ATOM 0 HG CYS A 6 5.321 4.268 -0.875 1.00 0.00 H new ATOM 95 N ARG A 7 2.280 2.627 -1.233 1.00 0.00 N ATOM 96 CA ARG A 7 1.040 2.929 -1.941 1.00 0.00 C ATOM 97 C ARG A 7 0.279 4.033 -1.205 1.00 0.00 C ATOM 98 O ARG A 7 -0.855 3.839 -0.771 1.00 0.00 O ATOM 99 CB ARG A 7 0.205 1.653 -2.145 1.00 0.00 C ATOM 100 CG ARG A 7 0.896 0.688 -3.119 1.00 0.00 C ATOM 101 CD ARG A 7 0.534 -0.767 -2.814 1.00 0.00 C ATOM 102 NE ARG A 7 1.236 -1.224 -1.608 1.00 0.00 N ATOM 103 CZ ARG A 7 1.013 -2.369 -0.946 1.00 0.00 C ATOM 104 NH1 ARG A 7 0.048 -3.215 -1.334 1.00 0.00 N ATOM 105 NH2 ARG A 7 1.776 -2.661 0.114 1.00 0.00 N ATOM 0 H ARG A 7 3.109 2.720 -1.820 1.00 0.00 H new ATOM 0 HA ARG A 7 1.268 3.305 -2.938 1.00 0.00 H new ATOM 0 HB2 ARG A 7 0.052 1.158 -1.186 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -0.780 1.917 -2.528 1.00 0.00 H new ATOM 0 HG2 ARG A 7 0.605 0.930 -4.141 1.00 0.00 H new ATOM 0 HG3 ARG A 7 1.977 0.817 -3.056 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -0.543 -0.859 -2.673 1.00 0.00 H new ATOM 0 HD3 ARG A 7 0.800 -1.400 -3.660 1.00 0.00 H new ATOM 0 HE ARG A 7 1.963 -0.612 -1.238 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -0.530 -2.992 -2.144 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -0.108 -4.082 -0.819 1.00 0.00 H new ATOM 0 HH21 ARG A 7 2.512 -2.018 0.406 1.00 0.00 H new ATOM 0 HH22 ARG A 7 1.622 -3.527 0.630 1.00 0.00 H new ATOM 119 N LYS A 8 0.931 5.193 -1.070 1.00 0.00 N ATOM 120 CA LYS A 8 0.403 6.383 -0.418 1.00 0.00 C ATOM 121 C LYS A 8 0.587 7.592 -1.339 1.00 0.00 C ATOM 122 O LYS A 8 1.183 7.487 -2.410 1.00 0.00 O ATOM 123 CB LYS A 8 1.139 6.616 0.908 1.00 0.00 C ATOM 124 CG LYS A 8 0.844 5.530 1.950 1.00 0.00 C ATOM 125 CD LYS A 8 1.664 5.740 3.229 1.00 0.00 C ATOM 126 CE LYS A 8 1.193 6.947 4.052 1.00 0.00 C ATOM 127 NZ LYS A 8 2.046 7.154 5.233 1.00 0.00 N ATOM 0 H LYS A 8 1.877 5.327 -1.428 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.659 6.246 -0.214 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.212 6.652 0.721 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.853 7.587 1.311 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.219 5.536 2.193 1.00 0.00 H new ATOM 0 HG3 LYS A 8 1.069 4.550 1.529 1.00 0.00 H new ATOM 0 HD2 LYS A 8 1.604 4.842 3.844 1.00 0.00 H new ATOM 0 HD3 LYS A 8 2.713 5.875 2.964 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.206 7.842 3.430 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.161 6.794 4.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.578 7.812 5.889 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.205 6.244 5.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.959 7.553 4.936 1.00 0.00 H new ATOM 141 N LYS A 9 0.044 8.735 -0.910 1.00 0.00 N ATOM 142 CA LYS A 9 0.283 10.038 -1.506 1.00 0.00 C ATOM 143 C LYS A 9 0.347 11.045 -0.357 1.00 0.00 C ATOM 144 O LYS A 9 -0.668 11.632 0.016 1.00 0.00 O ATOM 145 CB LYS A 9 -0.824 10.359 -2.520 1.00 0.00 C ATOM 146 CG LYS A 9 -0.535 11.675 -3.258 1.00 0.00 C ATOM 147 CD LYS A 9 -1.741 12.159 -4.072 1.00 0.00 C ATOM 148 CE LYS A 9 -2.129 11.186 -5.192 1.00 0.00 C ATOM 149 NZ LYS A 9 -3.243 11.717 -5.998 1.00 0.00 N ATOM 0 H LYS A 9 -0.592 8.772 -0.114 1.00 0.00 H new ATOM 0 HA LYS A 9 1.220 10.071 -2.062 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.908 9.546 -3.241 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.783 10.430 -2.006 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.256 12.441 -2.535 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.318 11.537 -3.922 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -2.592 12.297 -3.405 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.514 13.133 -4.505 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -1.267 11.004 -5.834 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.414 10.226 -4.761 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -3.484 11.038 -6.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -4.072 11.868 -5.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -2.961 12.621 -6.428 1.00 0.00 H new ATOM 163 N GLY A 10 1.535 11.198 0.236 1.00 0.00 N ATOM 164 CA GLY A 10 1.728 11.951 1.463 1.00 0.00 C ATOM 165 C GLY A 10 3.198 12.320 1.607 1.00 0.00 C ATOM 166 O GLY A 10 3.556 13.491 1.498 1.00 0.00 O ATOM 0 H GLY A 10 2.396 10.794 -0.133 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.116 12.853 1.449 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.405 11.360 2.320 1.00 0.00 H new ATOM 170 N GLU A 11 4.050 11.312 1.828 1.00 0.00 N ATOM 171 CA GLU A 11 5.491 11.478 1.956 1.00 0.00 C ATOM 172 C GLU A 11 6.162 11.520 0.576 1.00 0.00 C ATOM 173 O GLU A 11 7.142 10.819 0.328 1.00 0.00 O ATOM 174 CB GLU A 11 6.076 10.402 2.890 1.00 0.00 C ATOM 175 CG GLU A 11 5.858 8.943 2.448 1.00 0.00 C ATOM 176 CD GLU A 11 4.505 8.390 2.885 1.00 0.00 C ATOM 177 OE1 GLU A 11 3.540 8.548 2.108 1.00 0.00 O ATOM 178 OE2 GLU A 11 4.454 7.824 4.000 1.00 0.00 O ATOM 0 H GLU A 11 3.745 10.343 1.924 1.00 0.00 H new ATOM 0 HA GLU A 11 5.703 12.440 2.422 1.00 0.00 H new ATOM 0 HB2 GLU A 11 7.148 10.576 2.988 1.00 0.00 H new ATOM 0 HB3 GLU A 11 5.640 10.531 3.881 1.00 0.00 H new ATOM 0 HG2 GLU A 11 5.938 8.881 1.363 1.00 0.00 H new ATOM 0 HG3 GLU A 11 6.651 8.320 2.862 1.00 0.00 H new ATOM 185 N ASP A 12 5.649 12.372 -0.320 1.00 0.00 N ATOM 186 CA ASP A 12 6.140 12.507 -1.685 1.00 0.00 C ATOM 187 C ASP A 12 7.306 13.497 -1.717 1.00 0.00 C ATOM 188 O ASP A 12 7.244 14.528 -2.384 1.00 0.00 O ATOM 189 CB ASP A 12 4.987 12.913 -2.608 1.00 0.00 C ATOM 190 CG ASP A 12 3.890 11.852 -2.647 1.00 0.00 C ATOM 191 OD1 ASP A 12 4.218 10.704 -3.024 1.00 0.00 O ATOM 192 OD2 ASP A 12 2.734 12.210 -2.336 1.00 0.00 O ATOM 0 H ASP A 12 4.869 12.994 -0.108 1.00 0.00 H new ATOM 0 HA ASP A 12 6.521 11.553 -2.050 1.00 0.00 H new ATOM 0 HB2 ASP A 12 4.565 13.859 -2.268 1.00 0.00 H new ATOM 0 HB3 ASP A 12 5.369 13.078 -3.615 1.00 0.00 H new ATOM 197 N ASP A 13 8.377 13.160 -0.988 1.00 0.00 N ATOM 198 CA ASP A 13 9.603 13.938 -0.909 1.00 0.00 C ATOM 199 C ASP A 13 10.383 13.804 -2.216 1.00 0.00 C ATOM 200 O ASP A 13 10.508 14.764 -2.975 1.00 0.00 O ATOM 201 CB ASP A 13 10.412 13.464 0.307 1.00 0.00 C ATOM 202 CG ASP A 13 11.807 14.076 0.375 1.00 0.00 C ATOM 203 OD1 ASP A 13 11.910 15.316 0.251 1.00 0.00 O ATOM 204 OD2 ASP A 13 12.768 13.292 0.523 1.00 0.00 O ATOM 0 H ASP A 13 8.407 12.312 -0.423 1.00 0.00 H new ATOM 0 HA ASP A 13 9.382 14.997 -0.775 1.00 0.00 H new ATOM 0 HB2 ASP A 13 9.868 13.714 1.218 1.00 0.00 H new ATOM 0 HB3 ASP A 13 10.500 12.378 0.276 1.00 0.00 H new ATOM 209 N LYS A 14 10.919 12.605 -2.454 1.00 0.00 N ATOM 210 CA LYS A 14 11.850 12.292 -3.525 1.00 0.00 C ATOM 211 C LYS A 14 11.583 10.847 -3.935 1.00 0.00 C ATOM 212 O LYS A 14 12.140 9.918 -3.349 1.00 0.00 O ATOM 213 CB LYS A 14 13.302 12.477 -3.058 1.00 0.00 C ATOM 214 CG LYS A 14 13.655 13.942 -2.773 1.00 0.00 C ATOM 215 CD LYS A 14 15.108 14.067 -2.298 1.00 0.00 C ATOM 216 CE LYS A 14 15.349 15.394 -1.569 1.00 0.00 C ATOM 217 NZ LYS A 14 14.757 15.391 -0.216 1.00 0.00 N ATOM 0 H LYS A 14 10.702 11.793 -1.876 1.00 0.00 H new ATOM 0 HA LYS A 14 11.708 12.963 -4.372 1.00 0.00 H new ATOM 0 HB2 LYS A 14 13.466 11.887 -2.156 1.00 0.00 H new ATOM 0 HB3 LYS A 14 13.976 12.088 -3.821 1.00 0.00 H new ATOM 0 HG2 LYS A 14 13.509 14.538 -3.674 1.00 0.00 H new ATOM 0 HG3 LYS A 14 12.983 14.342 -2.014 1.00 0.00 H new ATOM 0 HD2 LYS A 14 15.347 13.237 -1.633 1.00 0.00 H new ATOM 0 HD3 LYS A 14 15.779 13.994 -3.154 1.00 0.00 H new ATOM 0 HE2 LYS A 14 16.421 15.580 -1.497 1.00 0.00 H new ATOM 0 HE3 LYS A 14 14.922 16.211 -2.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 15.134 16.192 0.330 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 13.723 15.478 -0.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 14.996 14.501 0.266 1.00 0.00 H new ATOM 231 N LEU A 15 10.707 10.665 -4.929 1.00 0.00 N ATOM 232 CA LEU A 15 10.447 9.367 -5.527 1.00 0.00 C ATOM 233 C LEU A 15 11.662 8.923 -6.342 1.00 0.00 C ATOM 234 O LEU A 15 11.791 9.259 -7.518 1.00 0.00 O ATOM 235 CB LEU A 15 9.174 9.383 -6.385 1.00 0.00 C ATOM 236 CG LEU A 15 7.884 9.309 -5.550 1.00 0.00 C ATOM 237 CD1 LEU A 15 7.543 10.641 -4.870 1.00 0.00 C ATOM 238 CD2 LEU A 15 6.720 8.891 -6.454 1.00 0.00 C ATOM 0 H LEU A 15 10.160 11.423 -5.338 1.00 0.00 H new ATOM 0 HA LEU A 15 10.277 8.646 -4.728 1.00 0.00 H new ATOM 0 HB2 LEU A 15 9.159 10.292 -6.986 1.00 0.00 H new ATOM 0 HB3 LEU A 15 9.200 8.543 -7.079 1.00 0.00 H new ATOM 0 HG LEU A 15 8.048 8.574 -4.762 1.00 0.00 H new ATOM 0 HD11 LEU A 15 6.624 10.531 -4.295 1.00 0.00 H new ATOM 0 HD12 LEU A 15 8.356 10.928 -4.203 1.00 0.00 H new ATOM 0 HD13 LEU A 15 7.406 11.412 -5.628 1.00 0.00 H new ATOM 0 HD21 LEU A 15 5.804 8.837 -5.866 1.00 0.00 H new ATOM 0 HD22 LEU A 15 6.597 9.624 -7.251 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.930 7.914 -6.889 1.00 0.00 H new ATOM 250 N ILE A 16 12.556 8.171 -5.694 1.00 0.00 N ATOM 251 CA ILE A 16 13.662 7.470 -6.326 1.00 0.00 C ATOM 252 C ILE A 16 13.120 6.223 -7.029 1.00 0.00 C ATOM 253 O ILE A 16 12.771 5.240 -6.379 1.00 0.00 O ATOM 254 CB ILE A 16 14.771 7.157 -5.294 1.00 0.00 C ATOM 255 CG1 ILE A 16 15.792 6.167 -5.884 1.00 0.00 C ATOM 256 CG2 ILE A 16 14.233 6.642 -3.949 1.00 0.00 C ATOM 257 CD1 ILE A 16 17.116 6.149 -5.114 1.00 0.00 C ATOM 0 H ILE A 16 12.523 8.033 -4.684 1.00 0.00 H new ATOM 0 HA ILE A 16 14.130 8.100 -7.082 1.00 0.00 H new ATOM 0 HB ILE A 16 15.264 8.105 -5.080 1.00 0.00 H new ATOM 0 HG12 ILE A 16 15.362 5.165 -5.882 1.00 0.00 H new ATOM 0 HG13 ILE A 16 15.986 6.429 -6.924 1.00 0.00 H new ATOM 0 HG21 ILE A 16 15.067 6.444 -3.276 1.00 0.00 H new ATOM 0 HG22 ILE A 16 13.580 7.394 -3.506 1.00 0.00 H new ATOM 0 HG23 ILE A 16 13.670 5.723 -4.110 1.00 0.00 H new ATOM 0 HD11 ILE A 16 17.796 5.433 -5.576 1.00 0.00 H new ATOM 0 HD12 ILE A 16 17.564 7.142 -5.138 1.00 0.00 H new ATOM 0 HD13 ILE A 16 16.931 5.859 -4.080 1.00 0.00 H new ATOM 269 N LEU A 17 13.041 6.259 -8.363 1.00 0.00 N ATOM 270 CA LEU A 17 12.759 5.071 -9.147 1.00 0.00 C ATOM 271 C LEU A 17 13.987 4.159 -9.136 1.00 0.00 C ATOM 272 O LEU A 17 15.117 4.644 -9.078 1.00 0.00 O ATOM 273 CB LEU A 17 12.398 5.443 -10.590 1.00 0.00 C ATOM 274 CG LEU A 17 11.061 6.197 -10.714 1.00 0.00 C ATOM 275 CD1 LEU A 17 11.271 7.715 -10.772 1.00 0.00 C ATOM 276 CD2 LEU A 17 10.328 5.745 -11.984 1.00 0.00 C ATOM 0 H LEU A 17 13.170 7.106 -8.917 1.00 0.00 H new ATOM 0 HA LEU A 17 11.908 4.551 -8.707 1.00 0.00 H new ATOM 0 HB2 LEU A 17 13.194 6.060 -11.008 1.00 0.00 H new ATOM 0 HB3 LEU A 17 12.351 4.534 -11.190 1.00 0.00 H new ATOM 0 HG LEU A 17 10.467 5.965 -9.830 1.00 0.00 H new ATOM 0 HD11 LEU A 17 10.305 8.213 -10.859 1.00 0.00 H new ATOM 0 HD12 LEU A 17 11.770 8.048 -9.862 1.00 0.00 H new ATOM 0 HD13 LEU A 17 11.887 7.964 -11.636 1.00 0.00 H new ATOM 0 HD21 LEU A 17 9.382 6.281 -12.068 1.00 0.00 H new ATOM 0 HD22 LEU A 17 10.946 5.959 -12.856 1.00 0.00 H new ATOM 0 HD23 LEU A 17 10.135 4.674 -11.931 1.00 0.00 H new ATOM 288 N CYS A 18 13.769 2.840 -9.196 1.00 0.00 N ATOM 289 CA CYS A 18 14.862 1.902 -9.417 1.00 0.00 C ATOM 290 C CYS A 18 15.365 2.045 -10.855 1.00 0.00 C ATOM 291 O CYS A 18 14.572 1.946 -11.786 1.00 0.00 O ATOM 292 CB CYS A 18 14.414 0.468 -9.130 1.00 0.00 C ATOM 293 SG CYS A 18 15.653 -0.769 -9.597 1.00 0.00 S ATOM 0 H CYS A 18 12.851 2.406 -9.095 1.00 0.00 H new ATOM 0 HA CYS A 18 15.678 2.131 -8.731 1.00 0.00 H new ATOM 0 HB2 CYS A 18 14.192 0.369 -8.067 1.00 0.00 H new ATOM 0 HB3 CYS A 18 13.488 0.268 -9.669 1.00 0.00 H new ATOM 0 HG CYS A 18 16.819 -0.202 -9.688 1.00 0.00 H new ATOM 298 N ASP A 19 16.671 2.276 -11.036 1.00 0.00 N ATOM 299 CA ASP A 19 17.269 2.493 -12.349 1.00 0.00 C ATOM 300 C ASP A 19 17.060 1.286 -13.269 1.00 0.00 C ATOM 301 O ASP A 19 16.689 1.447 -14.430 1.00 0.00 O ATOM 302 CB ASP A 19 18.750 2.892 -12.219 1.00 0.00 C ATOM 303 CG ASP A 19 19.688 1.777 -11.747 1.00 0.00 C ATOM 304 OD1 ASP A 19 19.236 0.920 -10.958 1.00 0.00 O ATOM 305 OD2 ASP A 19 20.857 1.803 -12.186 1.00 0.00 O ATOM 0 H ASP A 19 17.342 2.317 -10.269 1.00 0.00 H new ATOM 0 HA ASP A 19 16.756 3.330 -12.823 1.00 0.00 H new ATOM 0 HB2 ASP A 19 19.099 3.252 -13.187 1.00 0.00 H new ATOM 0 HB3 ASP A 19 18.825 3.727 -11.522 1.00 0.00 H new ATOM 310 N GLU A 20 17.260 0.081 -12.724 1.00 0.00 N ATOM 311 CA GLU A 20 17.281 -1.167 -13.468 1.00 0.00 C ATOM 312 C GLU A 20 15.911 -1.447 -14.093 1.00 0.00 C ATOM 313 O GLU A 20 15.808 -1.562 -15.313 1.00 0.00 O ATOM 314 CB GLU A 20 17.740 -2.296 -12.532 1.00 0.00 C ATOM 315 CG GLU A 20 17.957 -3.614 -13.284 1.00 0.00 C ATOM 316 CD GLU A 20 18.424 -4.720 -12.341 1.00 0.00 C ATOM 317 OE1 GLU A 20 19.504 -4.539 -11.740 1.00 0.00 O ATOM 318 OE2 GLU A 20 17.689 -5.725 -12.233 1.00 0.00 O ATOM 0 H GLU A 20 17.415 -0.048 -11.724 1.00 0.00 H new ATOM 0 HA GLU A 20 17.988 -1.099 -14.295 1.00 0.00 H new ATOM 0 HB2 GLU A 20 18.667 -2.003 -12.039 1.00 0.00 H new ATOM 0 HB3 GLU A 20 16.995 -2.443 -11.750 1.00 0.00 H new ATOM 0 HG2 GLU A 20 17.029 -3.915 -13.770 1.00 0.00 H new ATOM 0 HG3 GLU A 20 18.696 -3.468 -14.072 1.00 0.00 H new ATOM 325 N CYS A 21 14.867 -1.557 -13.259 1.00 0.00 N ATOM 326 CA CYS A 21 13.547 -2.030 -13.673 1.00 0.00 C ATOM 327 C CYS A 21 12.504 -0.907 -13.767 1.00 0.00 C ATOM 328 O CYS A 21 11.388 -1.167 -14.215 1.00 0.00 O ATOM 329 CB CYS A 21 13.080 -3.171 -12.758 1.00 0.00 C ATOM 330 SG CYS A 21 12.969 -2.820 -10.983 1.00 0.00 S ATOM 0 H CYS A 21 14.920 -1.317 -12.269 1.00 0.00 H new ATOM 0 HA CYS A 21 13.647 -2.417 -14.687 1.00 0.00 H new ATOM 0 HB2 CYS A 21 12.098 -3.497 -13.100 1.00 0.00 H new ATOM 0 HB3 CYS A 21 13.760 -4.012 -12.894 1.00 0.00 H new ATOM 0 HG CYS A 21 13.980 -2.088 -10.621 1.00 0.00 H new ATOM 335 N ASN A 22 12.848 0.327 -13.373 1.00 0.00 N ATOM 336 CA ASN A 22 12.011 1.512 -13.545 1.00 0.00 C ATOM 337 C ASN A 22 10.680 1.345 -12.806 1.00 0.00 C ATOM 338 O ASN A 22 9.608 1.415 -13.409 1.00 0.00 O ATOM 339 CB ASN A 22 11.870 1.860 -15.035 1.00 0.00 C ATOM 340 CG ASN A 22 11.466 3.320 -15.251 1.00 0.00 C ATOM 341 OD1 ASN A 22 12.286 4.137 -15.662 1.00 0.00 O ATOM 342 ND2 ASN A 22 10.202 3.657 -14.990 1.00 0.00 N ATOM 0 H ASN A 22 13.737 0.529 -12.916 1.00 0.00 H new ATOM 0 HA ASN A 22 12.493 2.375 -13.086 1.00 0.00 H new ATOM 0 HB2 ASN A 22 12.815 1.667 -15.543 1.00 0.00 H new ATOM 0 HB3 ASN A 22 11.125 1.207 -15.490 1.00 0.00 H new ATOM 0 HD21 ASN A 22 9.891 4.618 -15.131 1.00 0.00 H new ATOM 0 HD22 ASN A 22 9.546 2.953 -14.650 1.00 0.00 H new ATOM 349 N LYS A 23 10.761 1.114 -11.491 1.00 0.00 N ATOM 350 CA LYS A 23 9.634 0.990 -10.590 1.00 0.00 C ATOM 351 C LYS A 23 9.763 2.043 -9.490 1.00 0.00 C ATOM 352 O LYS A 23 10.873 2.355 -9.065 1.00 0.00 O ATOM 353 CB LYS A 23 9.644 -0.424 -10.001 1.00 0.00 C ATOM 354 CG LYS A 23 9.518 -1.540 -11.051 1.00 0.00 C ATOM 355 CD LYS A 23 8.220 -1.475 -11.867 1.00 0.00 C ATOM 356 CE LYS A 23 8.179 -2.614 -12.891 1.00 0.00 C ATOM 357 NZ LYS A 23 6.998 -2.511 -13.767 1.00 0.00 N ATOM 0 H LYS A 23 11.657 1.005 -11.016 1.00 0.00 H new ATOM 0 HA LYS A 23 8.691 1.151 -11.113 1.00 0.00 H new ATOM 0 HB2 LYS A 23 10.569 -0.567 -9.443 1.00 0.00 H new ATOM 0 HB3 LYS A 23 8.824 -0.515 -9.288 1.00 0.00 H new ATOM 0 HG2 LYS A 23 10.368 -1.484 -11.731 1.00 0.00 H new ATOM 0 HG3 LYS A 23 9.574 -2.506 -10.550 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.360 -1.544 -11.201 1.00 0.00 H new ATOM 0 HD3 LYS A 23 8.151 -0.515 -12.378 1.00 0.00 H new ATOM 0 HE2 LYS A 23 9.085 -2.593 -13.496 1.00 0.00 H new ATOM 0 HE3 LYS A 23 8.165 -3.572 -12.371 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 7.001 -3.297 -14.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 6.133 -2.556 -13.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 7.025 -1.607 -14.281 1.00 0.00 H new ATOM 371 N ALA A 24 8.625 2.584 -9.043 1.00 0.00 N ATOM 372 CA ALA A 24 8.544 3.744 -8.166 1.00 0.00 C ATOM 373 C ALA A 24 8.733 3.347 -6.701 1.00 0.00 C ATOM 374 O ALA A 24 7.969 2.540 -6.170 1.00 0.00 O ATOM 375 CB ALA A 24 7.196 4.443 -8.369 1.00 0.00 C ATOM 0 H ALA A 24 7.709 2.211 -9.293 1.00 0.00 H new ATOM 0 HA ALA A 24 9.349 4.433 -8.422 1.00 0.00 H new ATOM 0 HB1 ALA A 24 7.134 5.311 -7.713 1.00 0.00 H new ATOM 0 HB2 ALA A 24 7.106 4.765 -9.407 1.00 0.00 H new ATOM 0 HB3 ALA A 24 6.388 3.751 -8.132 1.00 0.00 H new ATOM 381 N PHE A 25 9.749 3.935 -6.059 1.00 0.00 N ATOM 382 CA PHE A 25 9.998 3.858 -4.627 1.00 0.00 C ATOM 383 C PHE A 25 10.281 5.259 -4.082 1.00 0.00 C ATOM 384 O PHE A 25 10.528 6.183 -4.852 1.00 0.00 O ATOM 385 CB PHE A 25 11.211 2.954 -4.366 1.00 0.00 C ATOM 386 CG PHE A 25 10.968 1.467 -4.537 1.00 0.00 C ATOM 387 CD1 PHE A 25 10.884 0.907 -5.824 1.00 0.00 C ATOM 388 CD2 PHE A 25 10.932 0.625 -3.409 1.00 0.00 C ATOM 389 CE1 PHE A 25 10.666 -0.471 -5.985 1.00 0.00 C ATOM 390 CE2 PHE A 25 10.805 -0.766 -3.576 1.00 0.00 C ATOM 391 CZ PHE A 25 10.616 -1.308 -4.858 1.00 0.00 C ATOM 0 H PHE A 25 10.444 4.498 -6.548 1.00 0.00 H new ATOM 0 HA PHE A 25 9.122 3.444 -4.128 1.00 0.00 H new ATOM 0 HB2 PHE A 25 12.015 3.252 -5.038 1.00 0.00 H new ATOM 0 HB3 PHE A 25 11.563 3.132 -3.350 1.00 0.00 H new ATOM 0 HD1 PHE A 25 10.988 1.540 -6.693 1.00 0.00 H new ATOM 0 HD2 PHE A 25 11.002 1.046 -2.417 1.00 0.00 H new ATOM 0 HE1 PHE A 25 10.537 -0.886 -6.974 1.00 0.00 H new ATOM 0 HE2 PHE A 25 10.853 -1.419 -2.717 1.00 0.00 H new ATOM 0 HZ PHE A 25 10.433 -2.366 -4.977 1.00 0.00 H new ATOM 401 N HIS A 26 10.222 5.413 -2.753 1.00 0.00 N ATOM 402 CA HIS A 26 10.695 6.598 -2.045 1.00 0.00 C ATOM 403 C HIS A 26 12.016 6.240 -1.362 1.00 0.00 C ATOM 404 O HIS A 26 12.324 5.063 -1.171 1.00 0.00 O ATOM 405 CB HIS A 26 9.692 7.058 -0.981 1.00 0.00 C ATOM 406 CG HIS A 26 8.332 7.469 -1.487 1.00 0.00 C ATOM 407 ND1 HIS A 26 7.190 6.667 -1.458 1.00 0.00 N ATOM 408 CD2 HIS A 26 7.991 8.732 -1.882 1.00 0.00 C ATOM 409 CE1 HIS A 26 6.184 7.474 -1.832 1.00 0.00 C ATOM 410 NE2 HIS A 26 6.633 8.712 -2.102 1.00 0.00 N ATOM 0 H HIS A 26 9.836 4.701 -2.133 1.00 0.00 H new ATOM 0 HA HIS A 26 10.820 7.411 -2.760 1.00 0.00 H new ATOM 0 HB2 HIS A 26 9.561 6.250 -0.261 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.126 7.899 -0.441 1.00 0.00 H new ATOM 0 HD1 HIS A 26 7.132 5.680 -1.207 1.00 0.00 H new ATOM 0 HD2 HIS A 26 8.654 9.576 -1.998 1.00 0.00 H new ATOM 0 HE1 HIS A 26 5.151 7.169 -1.906 1.00 0.00 H new ATOM 418 N LEU A 27 12.783 7.259 -0.955 1.00 0.00 N ATOM 419 CA LEU A 27 13.950 7.069 -0.103 1.00 0.00 C ATOM 420 C LEU A 27 13.551 6.395 1.208 1.00 0.00 C ATOM 421 O LEU A 27 14.245 5.489 1.658 1.00 0.00 O ATOM 422 CB LEU A 27 14.641 8.407 0.175 1.00 0.00 C ATOM 423 CG LEU A 27 15.297 9.032 -1.066 1.00 0.00 C ATOM 424 CD1 LEU A 27 15.675 10.478 -0.741 1.00 0.00 C ATOM 425 CD2 LEU A 27 16.577 8.289 -1.477 1.00 0.00 C ATOM 0 H LEU A 27 12.608 8.231 -1.209 1.00 0.00 H new ATOM 0 HA LEU A 27 14.653 6.421 -0.627 1.00 0.00 H new ATOM 0 HB2 LEU A 27 13.910 9.107 0.580 1.00 0.00 H new ATOM 0 HB3 LEU A 27 15.401 8.261 0.942 1.00 0.00 H new ATOM 0 HG LEU A 27 14.583 8.972 -1.888 1.00 0.00 H new ATOM 0 HD11 LEU A 27 16.142 10.937 -1.612 1.00 0.00 H new ATOM 0 HD12 LEU A 27 14.778 11.037 -0.474 1.00 0.00 H new ATOM 0 HD13 LEU A 27 16.374 10.492 0.095 1.00 0.00 H new ATOM 0 HD21 LEU A 27 17.007 8.765 -2.358 1.00 0.00 H new ATOM 0 HD22 LEU A 27 17.296 8.323 -0.659 1.00 0.00 H new ATOM 0 HD23 LEU A 27 16.337 7.251 -1.706 1.00 0.00 H new ATOM 437 N PHE A 28 12.417 6.802 1.792 1.00 0.00 N ATOM 438 CA PHE A 28 11.795 6.138 2.932 1.00 0.00 C ATOM 439 C PHE A 28 11.710 4.624 2.733 1.00 0.00 C ATOM 440 O PHE A 28 12.122 3.859 3.602 1.00 0.00 O ATOM 441 CB PHE A 28 10.400 6.722 3.170 1.00 0.00 C ATOM 442 CG PHE A 28 10.379 8.232 3.315 1.00 0.00 C ATOM 443 CD1 PHE A 28 11.077 8.847 4.371 1.00 0.00 C ATOM 444 CD2 PHE A 28 9.718 9.025 2.360 1.00 0.00 C ATOM 445 CE1 PHE A 28 11.104 10.248 4.479 1.00 0.00 C ATOM 446 CE2 PHE A 28 9.772 10.425 2.451 1.00 0.00 C ATOM 447 CZ PHE A 28 10.439 11.037 3.525 1.00 0.00 C ATOM 0 H PHE A 28 11.899 7.621 1.474 1.00 0.00 H new ATOM 0 HA PHE A 28 12.420 6.315 3.807 1.00 0.00 H new ATOM 0 HB2 PHE A 28 9.752 6.438 2.341 1.00 0.00 H new ATOM 0 HB3 PHE A 28 9.979 6.275 4.071 1.00 0.00 H new ATOM 0 HD1 PHE A 28 11.593 8.241 5.100 1.00 0.00 H new ATOM 0 HD2 PHE A 28 9.169 8.557 1.556 1.00 0.00 H new ATOM 0 HE1 PHE A 28 11.635 10.718 5.294 1.00 0.00 H new ATOM 0 HE2 PHE A 28 9.300 11.033 1.693 1.00 0.00 H new ATOM 0 HZ PHE A 28 10.441 12.113 3.618 1.00 0.00 H new ATOM 457 N CYS A 29 11.164 4.205 1.587 1.00 0.00 N ATOM 458 CA CYS A 29 10.821 2.817 1.319 1.00 0.00 C ATOM 459 C CYS A 29 12.084 1.981 1.099 1.00 0.00 C ATOM 460 O CYS A 29 12.129 0.824 1.513 1.00 0.00 O ATOM 461 CB CYS A 29 9.879 2.748 0.113 1.00 0.00 C ATOM 462 SG CYS A 29 8.386 3.768 0.275 1.00 0.00 S ATOM 0 H CYS A 29 10.948 4.834 0.813 1.00 0.00 H new ATOM 0 HA CYS A 29 10.305 2.397 2.183 1.00 0.00 H new ATOM 0 HB2 CYS A 29 10.424 3.061 -0.778 1.00 0.00 H new ATOM 0 HB3 CYS A 29 9.582 1.711 -0.043 1.00 0.00 H new ATOM 0 HG CYS A 29 7.714 3.734 -0.837 1.00 0.00 H new ATOM 467 N LEU A 30 13.107 2.564 0.458 1.00 0.00 N ATOM 468 CA LEU A 30 14.388 1.907 0.236 1.00 0.00 C ATOM 469 C LEU A 30 15.299 2.012 1.458 1.00 0.00 C ATOM 470 O LEU A 30 15.549 1.021 2.140 1.00 0.00 O ATOM 471 CB LEU A 30 15.089 2.499 -0.998 1.00 0.00 C ATOM 472 CG LEU A 30 14.351 2.255 -2.318 1.00 0.00 C ATOM 473 CD1 LEU A 30 15.130 2.910 -3.463 1.00 0.00 C ATOM 474 CD2 LEU A 30 14.191 0.762 -2.612 1.00 0.00 C ATOM 0 H LEU A 30 13.061 3.510 0.080 1.00 0.00 H new ATOM 0 HA LEU A 30 14.186 0.850 0.061 1.00 0.00 H new ATOM 0 HB2 LEU A 30 15.207 3.573 -0.854 1.00 0.00 H new ATOM 0 HB3 LEU A 30 16.090 2.075 -1.071 1.00 0.00 H new ATOM 0 HG LEU A 30 13.356 2.692 -2.231 1.00 0.00 H new ATOM 0 HD11 LEU A 30 14.607 2.738 -4.404 1.00 0.00 H new ATOM 0 HD12 LEU A 30 15.209 3.982 -3.283 1.00 0.00 H new ATOM 0 HD13 LEU A 30 16.129 2.477 -3.518 1.00 0.00 H new ATOM 0 HD21 LEU A 30 13.663 0.632 -3.557 1.00 0.00 H new ATOM 0 HD22 LEU A 30 15.175 0.297 -2.679 1.00 0.00 H new ATOM 0 HD23 LEU A 30 13.622 0.292 -1.810 1.00 0.00 H new ATOM 486 N ARG A 31 15.826 3.217 1.689 1.00 0.00 N ATOM 487 CA ARG A 31 16.893 3.510 2.631 1.00 0.00 C ATOM 488 C ARG A 31 16.568 4.803 3.387 1.00 0.00 C ATOM 489 O ARG A 31 17.031 5.868 2.982 1.00 0.00 O ATOM 490 CB ARG A 31 18.190 3.677 1.826 1.00 0.00 C ATOM 491 CG ARG A 31 18.665 2.360 1.197 1.00 0.00 C ATOM 492 CD ARG A 31 19.763 2.633 0.171 1.00 0.00 C ATOM 493 NE ARG A 31 19.230 3.182 -1.081 1.00 0.00 N ATOM 494 CZ ARG A 31 19.983 3.455 -2.158 1.00 0.00 C ATOM 495 NH1 ARG A 31 21.314 3.289 -2.128 1.00 0.00 N ATOM 496 NH2 ARG A 31 19.397 3.897 -3.278 1.00 0.00 N ATOM 0 H ARG A 31 15.500 4.050 1.198 1.00 0.00 H new ATOM 0 HA ARG A 31 17.002 2.706 3.359 1.00 0.00 H new ATOM 0 HB2 ARG A 31 18.033 4.416 1.040 1.00 0.00 H new ATOM 0 HB3 ARG A 31 18.971 4.067 2.479 1.00 0.00 H new ATOM 0 HG2 ARG A 31 19.040 1.692 1.973 1.00 0.00 H new ATOM 0 HG3 ARG A 31 17.827 1.854 0.718 1.00 0.00 H new ATOM 0 HD2 ARG A 31 20.486 3.331 0.593 1.00 0.00 H new ATOM 0 HD3 ARG A 31 20.299 1.708 -0.040 1.00 0.00 H new ATOM 0 HE ARG A 31 18.228 3.367 -1.136 1.00 0.00 H new ATOM 0 HH11 ARG A 31 21.767 2.951 -1.279 1.00 0.00 H new ATOM 0 HH12 ARG A 31 21.873 3.501 -2.954 1.00 0.00 H new ATOM 0 HH21 ARG A 31 18.385 4.024 -3.308 1.00 0.00 H new ATOM 0 HH22 ARG A 31 19.962 4.107 -4.101 1.00 0.00 H new ATOM 510 N PRO A 32 15.786 4.746 4.476 1.00 0.00 N ATOM 511 CA PRO A 32 15.248 5.930 5.135 1.00 0.00 C ATOM 512 C PRO A 32 16.347 6.805 5.753 1.00 0.00 C ATOM 513 O PRO A 32 16.140 8.003 5.932 1.00 0.00 O ATOM 514 CB PRO A 32 14.292 5.393 6.204 1.00 0.00 C ATOM 515 CG PRO A 32 14.905 4.042 6.569 1.00 0.00 C ATOM 516 CD PRO A 32 15.473 3.547 5.238 1.00 0.00 C ATOM 0 HA PRO A 32 14.742 6.581 4.422 1.00 0.00 H new ATOM 0 HB2 PRO A 32 14.237 6.057 7.066 1.00 0.00 H new ATOM 0 HB3 PRO A 32 13.278 5.285 5.820 1.00 0.00 H new ATOM 0 HG2 PRO A 32 15.683 4.144 7.326 1.00 0.00 H new ATOM 0 HG3 PRO A 32 14.159 3.356 6.969 1.00 0.00 H new ATOM 0 HD2 PRO A 32 16.364 2.938 5.394 1.00 0.00 H new ATOM 0 HD3 PRO A 32 14.750 2.925 4.710 1.00 0.00 H new ATOM 524 N ALA A 33 17.510 6.218 6.067 1.00 0.00 N ATOM 525 CA ALA A 33 18.715 6.937 6.463 1.00 0.00 C ATOM 526 C ALA A 33 19.119 8.016 5.454 1.00 0.00 C ATOM 527 O ALA A 33 19.587 9.081 5.854 1.00 0.00 O ATOM 528 CB ALA A 33 19.856 5.937 6.668 1.00 0.00 C ATOM 0 H ALA A 33 17.635 5.206 6.050 1.00 0.00 H new ATOM 0 HA ALA A 33 18.501 7.455 7.398 1.00 0.00 H new ATOM 0 HB1 ALA A 33 20.759 6.471 6.964 1.00 0.00 H new ATOM 0 HB2 ALA A 33 19.582 5.227 7.448 1.00 0.00 H new ATOM 0 HB3 ALA A 33 20.041 5.400 5.738 1.00 0.00 H new ATOM 534 N LEU A 34 18.963 7.734 4.157 1.00 0.00 N ATOM 535 CA LEU A 34 19.100 8.734 3.108 1.00 0.00 C ATOM 536 C LEU A 34 17.817 9.566 3.054 1.00 0.00 C ATOM 537 O LEU A 34 16.722 9.011 2.994 1.00 0.00 O ATOM 538 CB LEU A 34 19.397 8.074 1.758 1.00 0.00 C ATOM 539 CG LEU A 34 20.870 7.683 1.556 1.00 0.00 C ATOM 540 CD1 LEU A 34 21.805 8.894 1.429 1.00 0.00 C ATOM 541 CD2 LEU A 34 21.397 6.708 2.615 1.00 0.00 C ATOM 0 H LEU A 34 18.738 6.802 3.810 1.00 0.00 H new ATOM 0 HA LEU A 34 19.942 9.389 3.332 1.00 0.00 H new ATOM 0 HB2 LEU A 34 18.779 7.181 1.659 1.00 0.00 H new ATOM 0 HB3 LEU A 34 19.101 8.756 0.961 1.00 0.00 H new ATOM 0 HG LEU A 34 20.877 7.157 0.601 1.00 0.00 H new ATOM 0 HD11 LEU A 34 22.830 8.549 1.288 1.00 0.00 H new ATOM 0 HD12 LEU A 34 21.504 9.498 0.573 1.00 0.00 H new ATOM 0 HD13 LEU A 34 21.746 9.496 2.336 1.00 0.00 H new ATOM 0 HD21 LEU A 34 22.442 6.477 2.409 1.00 0.00 H new ATOM 0 HD22 LEU A 34 21.314 7.163 3.602 1.00 0.00 H new ATOM 0 HD23 LEU A 34 20.810 5.790 2.588 1.00 0.00 H new ATOM 553 N TYR A 35 17.967 10.895 3.084 1.00 0.00 N ATOM 554 CA TYR A 35 16.892 11.868 2.894 1.00 0.00 C ATOM 555 C TYR A 35 17.080 12.636 1.582 1.00 0.00 C ATOM 556 O TYR A 35 16.125 13.196 1.046 1.00 0.00 O ATOM 557 CB TYR A 35 16.858 12.814 4.098 1.00 0.00 C ATOM 558 CG TYR A 35 16.675 12.091 5.419 1.00 0.00 C ATOM 559 CD1 TYR A 35 15.401 11.624 5.793 1.00 0.00 C ATOM 560 CD2 TYR A 35 17.794 11.778 6.213 1.00 0.00 C ATOM 561 CE1 TYR A 35 15.242 10.870 6.969 1.00 0.00 C ATOM 562 CE2 TYR A 35 17.636 11.019 7.387 1.00 0.00 C ATOM 563 CZ TYR A 35 16.363 10.555 7.758 1.00 0.00 C ATOM 564 OH TYR A 35 16.213 9.793 8.880 1.00 0.00 O ATOM 0 H TYR A 35 18.873 11.335 3.247 1.00 0.00 H new ATOM 0 HA TYR A 35 15.936 11.349 2.826 1.00 0.00 H new ATOM 0 HB2 TYR A 35 17.785 13.386 4.129 1.00 0.00 H new ATOM 0 HB3 TYR A 35 16.046 13.530 3.967 1.00 0.00 H new ATOM 0 HD1 TYR A 35 14.543 11.845 5.175 1.00 0.00 H new ATOM 0 HD2 TYR A 35 18.775 12.121 5.921 1.00 0.00 H new ATOM 0 HE1 TYR A 35 14.260 10.533 7.266 1.00 0.00 H new ATOM 0 HE2 TYR A 35 18.494 10.793 8.003 1.00 0.00 H new ATOM 0 HH TYR A 35 17.085 9.667 9.309 1.00 0.00 H new ATOM 574 N GLU A 36 18.318 12.660 1.077 1.00 0.00 N ATOM 575 CA GLU A 36 18.709 13.124 -0.241 1.00 0.00 C ATOM 576 C GLU A 36 18.884 11.909 -1.155 1.00 0.00 C ATOM 577 O GLU A 36 19.061 10.787 -0.681 1.00 0.00 O ATOM 578 CB GLU A 36 20.002 13.952 -0.140 1.00 0.00 C ATOM 579 CG GLU A 36 21.201 13.219 0.493 1.00 0.00 C ATOM 580 CD GLU A 36 21.105 13.107 2.016 1.00 0.00 C ATOM 581 OE1 GLU A 36 21.465 14.102 2.682 1.00 0.00 O ATOM 582 OE2 GLU A 36 20.652 12.039 2.485 1.00 0.00 O ATOM 0 H GLU A 36 19.118 12.333 1.619 1.00 0.00 H new ATOM 0 HA GLU A 36 17.940 13.770 -0.664 1.00 0.00 H new ATOM 0 HB2 GLU A 36 20.284 14.280 -1.141 1.00 0.00 H new ATOM 0 HB3 GLU A 36 19.796 14.849 0.443 1.00 0.00 H new ATOM 0 HG2 GLU A 36 21.274 12.219 0.066 1.00 0.00 H new ATOM 0 HG3 GLU A 36 22.119 13.745 0.231 1.00 0.00 H new ATOM 589 N VAL A 37 18.832 12.125 -2.474 1.00 0.00 N ATOM 590 CA VAL A 37 19.195 11.100 -3.442 1.00 0.00 C ATOM 591 C VAL A 37 20.705 10.822 -3.333 1.00 0.00 C ATOM 592 O VAL A 37 21.474 11.766 -3.157 1.00 0.00 O ATOM 593 CB VAL A 37 18.743 11.538 -4.850 1.00 0.00 C ATOM 594 CG1 VAL A 37 19.602 12.667 -5.435 1.00 0.00 C ATOM 595 CG2 VAL A 37 18.709 10.353 -5.824 1.00 0.00 C ATOM 0 H VAL A 37 18.539 13.008 -2.891 1.00 0.00 H new ATOM 0 HA VAL A 37 18.684 10.160 -3.236 1.00 0.00 H new ATOM 0 HB VAL A 37 17.733 11.928 -4.725 1.00 0.00 H new ATOM 0 HG11 VAL A 37 19.232 12.929 -6.426 1.00 0.00 H new ATOM 0 HG12 VAL A 37 19.547 13.540 -4.785 1.00 0.00 H new ATOM 0 HG13 VAL A 37 20.637 12.335 -5.510 1.00 0.00 H new ATOM 0 HG21 VAL A 37 18.386 10.698 -6.806 1.00 0.00 H new ATOM 0 HG22 VAL A 37 19.705 9.917 -5.902 1.00 0.00 H new ATOM 0 HG23 VAL A 37 18.011 9.600 -5.457 1.00 0.00 H new ATOM 605 N PRO A 38 21.152 9.556 -3.406 1.00 0.00 N ATOM 606 CA PRO A 38 22.569 9.232 -3.526 1.00 0.00 C ATOM 607 C PRO A 38 23.053 9.477 -4.956 1.00 0.00 C ATOM 608 O PRO A 38 22.245 9.667 -5.863 1.00 0.00 O ATOM 609 CB PRO A 38 22.688 7.760 -3.128 1.00 0.00 C ATOM 610 CG PRO A 38 21.324 7.187 -3.505 1.00 0.00 C ATOM 611 CD PRO A 38 20.361 8.345 -3.245 1.00 0.00 C ATOM 0 HA PRO A 38 23.192 9.858 -2.887 1.00 0.00 H new ATOM 0 HB2 PRO A 38 23.496 7.262 -3.663 1.00 0.00 H new ATOM 0 HB3 PRO A 38 22.893 7.646 -2.064 1.00 0.00 H new ATOM 0 HG2 PRO A 38 21.297 6.870 -4.548 1.00 0.00 H new ATOM 0 HG3 PRO A 38 21.075 6.315 -2.900 1.00 0.00 H new ATOM 0 HD2 PRO A 38 19.527 8.326 -3.946 1.00 0.00 H new ATOM 0 HD3 PRO A 38 19.937 8.284 -2.243 1.00 0.00 H new ATOM 619 N ASP A 39 24.377 9.469 -5.152 1.00 0.00 N ATOM 620 CA ASP A 39 25.007 9.683 -6.448 1.00 0.00 C ATOM 621 C ASP A 39 25.656 8.380 -6.924 1.00 0.00 C ATOM 622 O ASP A 39 26.876 8.292 -7.050 1.00 0.00 O ATOM 623 CB ASP A 39 26.005 10.847 -6.341 1.00 0.00 C ATOM 624 CG ASP A 39 26.643 11.204 -7.685 1.00 0.00 C ATOM 625 OD1 ASP A 39 25.919 11.142 -8.703 1.00 0.00 O ATOM 626 OD2 ASP A 39 27.845 11.547 -7.668 1.00 0.00 O ATOM 0 H ASP A 39 25.046 9.311 -4.399 1.00 0.00 H new ATOM 0 HA ASP A 39 24.266 9.961 -7.198 1.00 0.00 H new ATOM 0 HB2 ASP A 39 25.494 11.723 -5.942 1.00 0.00 H new ATOM 0 HB3 ASP A 39 26.788 10.584 -5.630 1.00 0.00 H new ATOM 631 N GLY A 40 24.830 7.357 -7.175 1.00 0.00 N ATOM 632 CA GLY A 40 25.280 6.143 -7.839 1.00 0.00 C ATOM 633 C GLY A 40 24.276 5.007 -7.678 1.00 0.00 C ATOM 634 O GLY A 40 23.688 4.557 -8.658 1.00 0.00 O ATOM 0 H GLY A 40 23.841 7.353 -6.924 1.00 0.00 H new ATOM 0 HA2 GLY A 40 25.435 6.344 -8.899 1.00 0.00 H new ATOM 0 HA3 GLY A 40 26.243 5.839 -7.428 1.00 0.00 H new ATOM 638 N GLU A 41 24.105 4.528 -6.442 1.00 0.00 N ATOM 639 CA GLU A 41 23.359 3.313 -6.156 1.00 0.00 C ATOM 640 C GLU A 41 21.862 3.618 -6.084 1.00 0.00 C ATOM 641 O GLU A 41 21.430 4.333 -5.180 1.00 0.00 O ATOM 642 CB GLU A 41 23.881 2.699 -4.849 1.00 0.00 C ATOM 643 CG GLU A 41 23.141 1.410 -4.467 1.00 0.00 C ATOM 644 CD GLU A 41 23.188 0.385 -5.592 1.00 0.00 C ATOM 645 OE1 GLU A 41 24.247 -0.264 -5.736 1.00 0.00 O ATOM 646 OE2 GLU A 41 22.169 0.286 -6.308 1.00 0.00 O ATOM 0 H GLU A 41 24.486 4.980 -5.611 1.00 0.00 H new ATOM 0 HA GLU A 41 23.503 2.588 -6.957 1.00 0.00 H new ATOM 0 HB2 GLU A 41 24.945 2.486 -4.951 1.00 0.00 H new ATOM 0 HB3 GLU A 41 23.777 3.426 -4.043 1.00 0.00 H new ATOM 0 HG2 GLU A 41 23.588 0.986 -3.568 1.00 0.00 H new ATOM 0 HG3 GLU A 41 22.103 1.642 -4.228 1.00 0.00 H new ATOM 653 N TRP A 42 21.079 3.073 -7.026 1.00 0.00 N ATOM 654 CA TRP A 42 19.679 3.423 -7.231 1.00 0.00 C ATOM 655 C TRP A 42 18.851 2.169 -7.510 1.00 0.00 C ATOM 656 O TRP A 42 18.202 2.082 -8.549 1.00 0.00 O ATOM 657 CB TRP A 42 19.566 4.406 -8.406 1.00 0.00 C ATOM 658 CG TRP A 42 20.371 5.665 -8.319 1.00 0.00 C ATOM 659 CD1 TRP A 42 20.413 6.495 -7.257 1.00 0.00 C ATOM 660 CD2 TRP A 42 21.247 6.258 -9.326 1.00 0.00 C ATOM 661 NE1 TRP A 42 21.254 7.552 -7.528 1.00 0.00 N ATOM 662 CE2 TRP A 42 21.798 7.458 -8.791 1.00 0.00 C ATOM 663 CE3 TRP A 42 21.640 5.900 -10.635 1.00 0.00 C ATOM 664 CZ2 TRP A 42 22.690 8.264 -9.515 1.00 0.00 C ATOM 665 CZ3 TRP A 42 22.545 6.693 -11.364 1.00 0.00 C ATOM 666 CH2 TRP A 42 23.071 7.872 -10.808 1.00 0.00 C ATOM 0 H TRP A 42 21.415 2.363 -7.677 1.00 0.00 H new ATOM 0 HA TRP A 42 19.292 3.894 -6.327 1.00 0.00 H new ATOM 0 HB2 TRP A 42 19.856 3.881 -9.316 1.00 0.00 H new ATOM 0 HB3 TRP A 42 18.517 4.682 -8.517 1.00 0.00 H new ATOM 0 HD1 TRP A 42 19.870 6.353 -6.334 1.00 0.00 H new ATOM 0 HE1 TRP A 42 21.450 8.310 -6.875 1.00 0.00 H new ATOM 0 HE3 TRP A 42 21.239 5.003 -11.083 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 23.078 9.174 -9.083 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 22.838 6.393 -12.359 1.00 0.00 H new ATOM 0 HH2 TRP A 42 23.766 8.474 -11.374 1.00 0.00 H new ATOM 677 N GLN A 43 18.839 1.212 -6.572 1.00 0.00 N ATOM 678 CA GLN A 43 18.229 -0.099 -6.786 1.00 0.00 C ATOM 679 C GLN A 43 17.332 -0.509 -5.623 1.00 0.00 C ATOM 680 O GLN A 43 17.489 -0.031 -4.500 1.00 0.00 O ATOM 681 CB GLN A 43 19.297 -1.163 -7.075 1.00 0.00 C ATOM 682 CG GLN A 43 19.917 -0.917 -8.455 1.00 0.00 C ATOM 683 CD GLN A 43 20.884 -2.010 -8.897 1.00 0.00 C ATOM 684 OE1 GLN A 43 21.197 -2.931 -8.145 1.00 0.00 O ATOM 685 NE2 GLN A 43 21.340 -1.920 -10.147 1.00 0.00 N ATOM 0 H GLN A 43 19.252 1.329 -5.647 1.00 0.00 H new ATOM 0 HA GLN A 43 17.589 -0.020 -7.665 1.00 0.00 H new ATOM 0 HB2 GLN A 43 20.071 -1.132 -6.308 1.00 0.00 H new ATOM 0 HB3 GLN A 43 18.852 -2.157 -7.038 1.00 0.00 H new ATOM 0 HG2 GLN A 43 19.119 -0.831 -9.192 1.00 0.00 H new ATOM 0 HG3 GLN A 43 20.443 0.038 -8.442 1.00 0.00 H new ATOM 0 HE21 GLN A 43 21.056 -1.139 -10.739 1.00 0.00 H new ATOM 0 HE22 GLN A 43 21.973 -2.632 -10.511 1.00 0.00 H new ATOM 694 N CYS A 44 16.371 -1.389 -5.936 1.00 0.00 N ATOM 695 CA CYS A 44 15.305 -1.835 -5.050 1.00 0.00 C ATOM 696 C CYS A 44 15.544 -3.298 -4.663 1.00 0.00 C ATOM 697 O CYS A 44 16.173 -4.009 -5.441 1.00 0.00 O ATOM 698 CB CYS A 44 13.958 -1.624 -5.751 1.00 0.00 C ATOM 699 SG CYS A 44 13.637 -2.650 -7.209 1.00 0.00 S ATOM 0 H CYS A 44 16.320 -1.825 -6.857 1.00 0.00 H new ATOM 0 HA CYS A 44 15.294 -1.255 -4.127 1.00 0.00 H new ATOM 0 HB2 CYS A 44 13.164 -1.803 -5.026 1.00 0.00 H new ATOM 0 HB3 CYS A 44 13.888 -0.578 -6.048 1.00 0.00 H new ATOM 0 HG CYS A 44 14.273 -2.161 -8.232 1.00 0.00 H new ATOM 704 N PRO A 45 15.023 -3.764 -3.510 1.00 0.00 N ATOM 705 CA PRO A 45 15.351 -5.047 -2.885 1.00 0.00 C ATOM 706 C PRO A 45 15.559 -6.241 -3.823 1.00 0.00 C ATOM 707 O PRO A 45 16.489 -7.018 -3.619 1.00 0.00 O ATOM 708 CB PRO A 45 14.233 -5.327 -1.878 1.00 0.00 C ATOM 709 CG PRO A 45 13.761 -3.927 -1.500 1.00 0.00 C ATOM 710 CD PRO A 45 13.873 -3.186 -2.830 1.00 0.00 C ATOM 0 HA PRO A 45 16.335 -4.944 -2.427 1.00 0.00 H new ATOM 0 HB2 PRO A 45 13.431 -5.919 -2.318 1.00 0.00 H new ATOM 0 HB3 PRO A 45 14.598 -5.879 -1.012 1.00 0.00 H new ATOM 0 HG2 PRO A 45 12.740 -3.930 -1.119 1.00 0.00 H new ATOM 0 HG3 PRO A 45 14.388 -3.479 -0.729 1.00 0.00 H new ATOM 0 HD2 PRO A 45 12.966 -3.307 -3.423 1.00 0.00 H new ATOM 0 HD3 PRO A 45 14.009 -2.116 -2.671 1.00 0.00 H new ATOM 718 N ALA A 46 14.680 -6.408 -4.819 1.00 0.00 N ATOM 719 CA ALA A 46 14.673 -7.566 -5.698 1.00 0.00 C ATOM 720 C ALA A 46 15.896 -7.536 -6.612 1.00 0.00 C ATOM 721 O ALA A 46 16.506 -8.574 -6.863 1.00 0.00 O ATOM 722 CB ALA A 46 13.381 -7.575 -6.518 1.00 0.00 C ATOM 0 H ALA A 46 13.948 -5.730 -5.033 1.00 0.00 H new ATOM 0 HA ALA A 46 14.716 -8.478 -5.102 1.00 0.00 H new ATOM 0 HB1 ALA A 46 13.375 -8.443 -7.177 1.00 0.00 H new ATOM 0 HB2 ALA A 46 12.524 -7.623 -5.846 1.00 0.00 H new ATOM 0 HB3 ALA A 46 13.323 -6.665 -7.115 1.00 0.00 H new ATOM 728 N CYS A 47 16.249 -6.342 -7.102 1.00 0.00 N ATOM 729 CA CYS A 47 17.492 -6.101 -7.805 1.00 0.00 C ATOM 730 C CYS A 47 18.679 -6.218 -6.846 1.00 0.00 C ATOM 731 O CYS A 47 19.656 -6.900 -7.152 1.00 0.00 O ATOM 732 CB CYS A 47 17.435 -4.726 -8.474 1.00 0.00 C ATOM 733 SG CYS A 47 16.028 -4.491 -9.590 1.00 0.00 S ATOM 0 H CYS A 47 15.664 -5.511 -7.015 1.00 0.00 H new ATOM 0 HA CYS A 47 17.630 -6.855 -8.580 1.00 0.00 H new ATOM 0 HB2 CYS A 47 17.400 -3.960 -7.699 1.00 0.00 H new ATOM 0 HB3 CYS A 47 18.357 -4.570 -9.034 1.00 0.00 H new ATOM 0 HG CYS A 47 15.753 -3.224 -9.681 1.00 0.00 H new ATOM 738 N GLN A 48 18.587 -5.553 -5.687 1.00 0.00 N ATOM 739 CA GLN A 48 19.657 -5.441 -4.711 1.00 0.00 C ATOM 740 C GLN A 48 19.073 -4.944 -3.385 1.00 0.00 C ATOM 741 O GLN A 48 18.331 -3.963 -3.398 1.00 0.00 O ATOM 742 CB GLN A 48 20.685 -4.421 -5.210 1.00 0.00 C ATOM 743 CG GLN A 48 21.953 -4.409 -4.343 1.00 0.00 C ATOM 744 CD GLN A 48 22.836 -3.193 -4.614 1.00 0.00 C ATOM 745 OE1 GLN A 48 23.344 -2.582 -3.676 1.00 0.00 O ATOM 746 NE2 GLN A 48 23.030 -2.832 -5.883 1.00 0.00 N ATOM 0 H GLN A 48 17.737 -5.067 -5.403 1.00 0.00 H new ATOM 0 HA GLN A 48 20.132 -6.412 -4.571 1.00 0.00 H new ATOM 0 HB2 GLN A 48 20.953 -4.652 -6.241 1.00 0.00 H new ATOM 0 HB3 GLN A 48 20.238 -3.427 -5.212 1.00 0.00 H new ATOM 0 HG2 GLN A 48 21.670 -4.421 -3.291 1.00 0.00 H new ATOM 0 HG3 GLN A 48 22.525 -5.318 -4.529 1.00 0.00 H new ATOM 0 HE21 GLN A 48 22.593 -3.362 -6.637 1.00 0.00 H new ATOM 0 HE22 GLN A 48 23.616 -2.026 -6.100 1.00 0.00 H new