USER MOD reduce.3.24.130724 H: found=0, std=0, add=379, rem=0, adj=11 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= 1.15 K(o=1.8,f=-0.075) USER MOD Set 1.2: A 48 GLN : amide:sc= 0.602 K(o=1.8,f=0.57) USER MOD Set 2.1: A 18 CYS SG : rot 150:sc= 1.36 USER MOD Set 2.2: A 21 CYS SG : rot -22:sc= 0.583 USER MOD Set 2.3: A 44 CYS SG : rot -42:sc= 0.681 USER MOD Set 2.4: A 47 CYS SG : rot 144:sc= 0.269 USER MOD Set 3.1: A 3 CYS SG : rot 174:sc= 0.152 USER MOD Set 3.2: A 6 CYS SG : rot -35:sc= 0.344 USER MOD Set 3.3: A 26 HIS : no HD1:sc= 0.504 K(o=0.58,f=-3.1!) USER MOD Set 3.4: A 29 CYS SG : rot 134:sc= -0.418 USER MOD Single : A 1 ALA N :NH3+ -164:sc= 1.23 (180deg=1.19) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ -166:sc= 1.12 (180deg=0.962) USER MOD Single : A 22 ASN : amide:sc= -0.0927 X(o=-0.093,f=-0.088) USER MOD Single : A 23 LYS NZ :NH3+ 174:sc= -0.003 (180deg=-0.0527) USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 5.146 11.012 -6.681 1.00 0.00 N ATOM 2 CA ALA A 1 3.795 10.760 -7.210 1.00 0.00 C ATOM 3 C ALA A 1 3.215 9.455 -6.660 1.00 0.00 C ATOM 4 O ALA A 1 2.155 9.474 -6.035 1.00 0.00 O ATOM 5 CB ALA A 1 3.798 10.758 -8.743 1.00 0.00 C ATOM 0 H1 ALA A 1 5.403 12.006 -6.844 1.00 0.00 H new ATOM 0 H2 ALA A 1 5.162 10.813 -5.660 1.00 0.00 H new ATOM 0 H3 ALA A 1 5.829 10.394 -7.164 1.00 0.00 H new ATOM 0 HA ALA A 1 3.151 11.573 -6.875 1.00 0.00 H new ATOM 0 HB1 ALA A 1 2.789 10.570 -9.109 1.00 0.00 H new ATOM 0 HB2 ALA A 1 4.141 11.726 -9.107 1.00 0.00 H new ATOM 0 HB3 ALA A 1 4.466 9.977 -9.105 1.00 0.00 H new ATOM 13 N ARG A 2 3.897 8.328 -6.909 1.00 0.00 N ATOM 14 CA ARG A 2 3.384 6.989 -6.646 1.00 0.00 C ATOM 15 C ARG A 2 4.545 6.061 -6.289 1.00 0.00 C ATOM 16 O ARG A 2 5.684 6.317 -6.674 1.00 0.00 O ATOM 17 CB ARG A 2 2.617 6.482 -7.882 1.00 0.00 C ATOM 18 CG ARG A 2 1.460 5.531 -7.537 1.00 0.00 C ATOM 19 CD ARG A 2 0.137 6.280 -7.329 1.00 0.00 C ATOM 20 NE ARG A 2 0.261 7.339 -6.317 1.00 0.00 N ATOM 21 CZ ARG A 2 -0.207 7.331 -5.058 1.00 0.00 C ATOM 22 NH1 ARG A 2 -0.984 6.338 -4.602 1.00 0.00 N ATOM 23 NH2 ARG A 2 0.124 8.341 -4.246 1.00 0.00 N ATOM 0 H ARG A 2 4.837 8.329 -7.306 1.00 0.00 H new ATOM 0 HA ARG A 2 2.694 7.009 -5.803 1.00 0.00 H new ATOM 0 HB2 ARG A 2 2.223 7.337 -8.431 1.00 0.00 H new ATOM 0 HB3 ARG A 2 3.313 5.969 -8.547 1.00 0.00 H new ATOM 0 HG2 ARG A 2 1.340 4.801 -8.338 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.707 4.974 -6.633 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -0.186 6.717 -8.274 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -0.636 5.574 -7.024 1.00 0.00 H new ATOM 0 HE ARG A 2 0.762 8.180 -6.605 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -1.234 5.563 -5.216 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -1.325 6.358 -3.641 1.00 0.00 H new ATOM 0 HH21 ARG A 2 0.720 9.095 -4.587 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -0.219 8.357 -3.286 1.00 0.00 H new ATOM 37 N CYS A 3 4.249 4.985 -5.551 1.00 0.00 N ATOM 38 CA CYS A 3 5.237 4.113 -4.935 1.00 0.00 C ATOM 39 C CYS A 3 4.664 2.699 -4.841 1.00 0.00 C ATOM 40 O CYS A 3 3.460 2.532 -4.656 1.00 0.00 O ATOM 41 CB CYS A 3 5.572 4.680 -3.552 1.00 0.00 C ATOM 42 SG CYS A 3 6.665 3.683 -2.511 1.00 0.00 S ATOM 0 H CYS A 3 3.289 4.695 -5.365 1.00 0.00 H new ATOM 0 HA CYS A 3 6.151 4.064 -5.527 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.031 5.660 -3.687 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.638 4.837 -3.013 1.00 0.00 H new ATOM 0 HG CYS A 3 6.968 4.349 -1.437 1.00 0.00 H new ATOM 47 N LYS A 4 5.525 1.685 -4.975 1.00 0.00 N ATOM 48 CA LYS A 4 5.141 0.287 -4.821 1.00 0.00 C ATOM 49 C LYS A 4 4.726 -0.008 -3.377 1.00 0.00 C ATOM 50 O LYS A 4 3.674 -0.598 -3.140 1.00 0.00 O ATOM 51 CB LYS A 4 6.302 -0.609 -5.276 1.00 0.00 C ATOM 52 CG LYS A 4 6.047 -2.112 -5.079 1.00 0.00 C ATOM 53 CD LYS A 4 4.817 -2.611 -5.848 1.00 0.00 C ATOM 54 CE LYS A 4 4.680 -4.131 -5.709 1.00 0.00 C ATOM 55 NZ LYS A 4 3.474 -4.631 -6.396 1.00 0.00 N ATOM 0 H LYS A 4 6.512 1.817 -5.195 1.00 0.00 H new ATOM 0 HA LYS A 4 4.274 0.075 -5.448 1.00 0.00 H new ATOM 0 HB2 LYS A 4 6.501 -0.420 -6.331 1.00 0.00 H new ATOM 0 HB3 LYS A 4 7.201 -0.328 -4.727 1.00 0.00 H new ATOM 0 HG2 LYS A 4 6.925 -2.671 -5.404 1.00 0.00 H new ATOM 0 HG3 LYS A 4 5.914 -2.317 -4.017 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.920 -2.122 -5.468 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.905 -2.342 -6.901 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.564 -4.616 -6.124 1.00 0.00 H new ATOM 0 HE3 LYS A 4 4.636 -4.398 -4.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 3.412 -5.663 -6.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.630 -4.186 -5.983 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 3.529 -4.397 -7.408 1.00 0.00 H new ATOM 69 N VAL A 5 5.573 0.402 -2.429 1.00 0.00 N ATOM 70 CA VAL A 5 5.497 0.048 -1.018 1.00 0.00 C ATOM 71 C VAL A 5 4.230 0.632 -0.390 1.00 0.00 C ATOM 72 O VAL A 5 3.276 -0.102 -0.142 1.00 0.00 O ATOM 73 CB VAL A 5 6.784 0.524 -0.321 1.00 0.00 C ATOM 74 CG1 VAL A 5 6.784 0.321 1.198 1.00 0.00 C ATOM 75 CG2 VAL A 5 7.999 -0.208 -0.904 1.00 0.00 C ATOM 0 H VAL A 5 6.361 1.015 -2.637 1.00 0.00 H new ATOM 0 HA VAL A 5 5.427 -1.033 -0.896 1.00 0.00 H new ATOM 0 HB VAL A 5 6.835 1.597 -0.506 1.00 0.00 H new ATOM 0 HG11 VAL A 5 7.725 0.682 1.613 1.00 0.00 H new ATOM 0 HG12 VAL A 5 5.956 0.876 1.639 1.00 0.00 H new ATOM 0 HG13 VAL A 5 6.671 -0.739 1.423 1.00 0.00 H new ATOM 0 HG21 VAL A 5 8.905 0.136 -0.405 1.00 0.00 H new ATOM 0 HG22 VAL A 5 7.885 -1.281 -0.751 1.00 0.00 H new ATOM 0 HG23 VAL A 5 8.072 0.001 -1.971 1.00 0.00 H new ATOM 85 N CYS A 6 4.222 1.944 -0.124 1.00 0.00 N ATOM 86 CA CYS A 6 3.102 2.602 0.533 1.00 0.00 C ATOM 87 C CYS A 6 1.950 2.813 -0.448 1.00 0.00 C ATOM 88 O CYS A 6 0.799 2.566 -0.094 1.00 0.00 O ATOM 89 CB CYS A 6 3.545 3.910 1.203 1.00 0.00 C ATOM 90 SG CYS A 6 4.395 5.131 0.168 1.00 0.00 S ATOM 0 H CYS A 6 4.991 2.571 -0.360 1.00 0.00 H new ATOM 0 HA CYS A 6 2.735 1.952 1.327 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.662 4.386 1.629 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.203 3.657 2.034 1.00 0.00 H new ATOM 0 HG CYS A 6 5.139 4.518 -0.704 1.00 0.00 H new ATOM 95 N ARG A 7 2.258 3.268 -1.670 1.00 0.00 N ATOM 96 CA ARG A 7 1.277 3.721 -2.649 1.00 0.00 C ATOM 97 C ARG A 7 0.413 4.841 -2.057 1.00 0.00 C ATOM 98 O ARG A 7 -0.816 4.794 -2.107 1.00 0.00 O ATOM 99 CB ARG A 7 0.480 2.515 -3.177 1.00 0.00 C ATOM 100 CG ARG A 7 -0.255 2.819 -4.491 1.00 0.00 C ATOM 101 CD ARG A 7 -0.915 1.558 -5.060 1.00 0.00 C ATOM 102 NE ARG A 7 -1.950 1.035 -4.158 1.00 0.00 N ATOM 103 CZ ARG A 7 -2.672 -0.078 -4.378 1.00 0.00 C ATOM 104 NH1 ARG A 7 -2.494 -0.798 -5.495 1.00 0.00 N ATOM 105 NH2 ARG A 7 -3.578 -0.470 -3.472 1.00 0.00 N ATOM 0 H ARG A 7 3.219 3.330 -2.007 1.00 0.00 H new ATOM 0 HA ARG A 7 1.772 4.162 -3.514 1.00 0.00 H new ATOM 0 HB2 ARG A 7 1.158 1.676 -3.331 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -0.244 2.206 -2.424 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -1.013 3.583 -4.319 1.00 0.00 H new ATOM 0 HG3 ARG A 7 0.448 3.225 -5.219 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -1.358 1.784 -6.030 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -0.156 0.793 -5.227 1.00 0.00 H new ATOM 0 HE ARG A 7 -2.135 1.555 -3.300 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -1.806 -0.503 -6.188 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -3.047 -1.641 -5.652 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -3.717 0.075 -2.621 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -4.129 -1.313 -3.633 1.00 0.00 H new ATOM 119 N LYS A 8 1.079 5.852 -1.487 1.00 0.00 N ATOM 120 CA LYS A 8 0.472 7.026 -0.876 1.00 0.00 C ATOM 121 C LYS A 8 1.324 8.248 -1.220 1.00 0.00 C ATOM 122 O LYS A 8 2.487 8.108 -1.592 1.00 0.00 O ATOM 123 CB LYS A 8 0.394 6.858 0.647 1.00 0.00 C ATOM 124 CG LYS A 8 -0.549 5.724 1.065 1.00 0.00 C ATOM 125 CD LYS A 8 -0.590 5.602 2.592 1.00 0.00 C ATOM 126 CE LYS A 8 -1.471 4.417 3.006 1.00 0.00 C ATOM 127 NZ LYS A 8 -1.510 4.260 4.470 1.00 0.00 N ATOM 0 H LYS A 8 2.098 5.869 -1.440 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.541 7.154 -1.258 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.392 6.660 1.039 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.055 7.792 1.095 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.551 5.915 0.682 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.214 4.784 0.627 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.419 5.467 2.980 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.979 6.523 3.027 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.483 4.564 2.628 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.090 3.503 2.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.114 3.450 4.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.547 4.095 4.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.896 5.124 4.902 1.00 0.00 H new ATOM 141 N LYS A 9 0.727 9.440 -1.121 1.00 0.00 N ATOM 142 CA LYS A 9 1.451 10.699 -1.199 1.00 0.00 C ATOM 143 C LYS A 9 1.991 11.037 0.193 1.00 0.00 C ATOM 144 O LYS A 9 1.284 10.868 1.186 1.00 0.00 O ATOM 145 CB LYS A 9 0.514 11.794 -1.727 1.00 0.00 C ATOM 146 CG LYS A 9 1.279 13.087 -2.032 1.00 0.00 C ATOM 147 CD LYS A 9 0.330 14.174 -2.546 1.00 0.00 C ATOM 148 CE LYS A 9 1.116 15.454 -2.852 1.00 0.00 C ATOM 149 NZ LYS A 9 0.235 16.528 -3.343 1.00 0.00 N ATOM 0 H LYS A 9 -0.278 9.552 -0.984 1.00 0.00 H new ATOM 0 HA LYS A 9 2.292 10.623 -1.888 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.015 11.443 -2.630 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.264 11.995 -0.991 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.785 13.436 -1.132 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.051 12.891 -2.776 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.181 13.827 -3.444 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.439 14.379 -1.801 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.632 15.789 -1.952 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.882 15.242 -3.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.801 17.378 -3.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.238 16.217 -4.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.480 16.748 -2.621 1.00 0.00 H new ATOM 163 N GLY A 10 3.238 11.511 0.264 1.00 0.00 N ATOM 164 CA GLY A 10 3.813 12.072 1.471 1.00 0.00 C ATOM 165 C GLY A 10 5.101 12.820 1.139 1.00 0.00 C ATOM 166 O GLY A 10 5.091 14.044 1.007 1.00 0.00 O ATOM 0 H GLY A 10 3.878 11.512 -0.530 1.00 0.00 H new ATOM 0 HA2 GLY A 10 3.101 12.750 1.942 1.00 0.00 H new ATOM 0 HA3 GLY A 10 4.019 11.278 2.188 1.00 0.00 H new ATOM 170 N GLU A 11 6.206 12.078 1.003 1.00 0.00 N ATOM 171 CA GLU A 11 7.558 12.615 0.906 1.00 0.00 C ATOM 172 C GLU A 11 8.015 12.719 -0.554 1.00 0.00 C ATOM 173 O GLU A 11 9.134 12.331 -0.893 1.00 0.00 O ATOM 174 CB GLU A 11 8.513 11.788 1.788 1.00 0.00 C ATOM 175 CG GLU A 11 8.610 10.297 1.419 1.00 0.00 C ATOM 176 CD GLU A 11 7.455 9.461 1.964 1.00 0.00 C ATOM 177 OE1 GLU A 11 7.557 9.042 3.137 1.00 0.00 O ATOM 178 OE2 GLU A 11 6.486 9.263 1.199 1.00 0.00 O ATOM 0 H GLU A 11 6.178 11.059 0.957 1.00 0.00 H new ATOM 0 HA GLU A 11 7.570 13.636 1.288 1.00 0.00 H new ATOM 0 HB2 GLU A 11 9.509 12.227 1.730 1.00 0.00 H new ATOM 0 HB3 GLU A 11 8.188 11.870 2.825 1.00 0.00 H new ATOM 0 HG2 GLU A 11 8.638 10.200 0.334 1.00 0.00 H new ATOM 0 HG3 GLU A 11 9.550 9.897 1.799 1.00 0.00 H new ATOM 185 N ASP A 12 7.160 13.277 -1.421 1.00 0.00 N ATOM 186 CA ASP A 12 7.354 13.257 -2.867 1.00 0.00 C ATOM 187 C ASP A 12 8.230 14.435 -3.310 1.00 0.00 C ATOM 188 O ASP A 12 7.813 15.252 -4.129 1.00 0.00 O ATOM 189 CB ASP A 12 5.991 13.257 -3.577 1.00 0.00 C ATOM 190 CG ASP A 12 5.131 12.068 -3.167 1.00 0.00 C ATOM 191 OD1 ASP A 12 4.454 12.195 -2.127 1.00 0.00 O ATOM 192 OD2 ASP A 12 5.155 11.052 -3.896 1.00 0.00 O ATOM 0 H ASP A 12 6.309 13.758 -1.131 1.00 0.00 H new ATOM 0 HA ASP A 12 7.878 12.343 -3.148 1.00 0.00 H new ATOM 0 HB2 ASP A 12 5.463 14.182 -3.347 1.00 0.00 H new ATOM 0 HB3 ASP A 12 6.145 13.238 -4.656 1.00 0.00 H new ATOM 197 N ASP A 13 9.454 14.508 -2.774 1.00 0.00 N ATOM 198 CA ASP A 13 10.465 15.478 -3.172 1.00 0.00 C ATOM 199 C ASP A 13 11.026 15.116 -4.546 1.00 0.00 C ATOM 200 O ASP A 13 10.897 15.878 -5.503 1.00 0.00 O ATOM 201 CB ASP A 13 11.563 15.533 -2.104 1.00 0.00 C ATOM 202 CG ASP A 13 12.697 16.471 -2.510 1.00 0.00 C ATOM 203 OD1 ASP A 13 12.529 17.692 -2.298 1.00 0.00 O ATOM 204 OD2 ASP A 13 13.708 15.952 -3.030 1.00 0.00 O ATOM 0 H ASP A 13 9.770 13.878 -2.036 1.00 0.00 H new ATOM 0 HA ASP A 13 10.020 16.470 -3.253 1.00 0.00 H new ATOM 0 HB2 ASP A 13 11.135 15.867 -1.159 1.00 0.00 H new ATOM 0 HB3 ASP A 13 11.960 14.532 -1.938 1.00 0.00 H new ATOM 209 N LYS A 14 11.652 13.939 -4.623 1.00 0.00 N ATOM 210 CA LYS A 14 12.303 13.413 -5.808 1.00 0.00 C ATOM 211 C LYS A 14 12.402 11.902 -5.621 1.00 0.00 C ATOM 212 O LYS A 14 13.308 11.417 -4.942 1.00 0.00 O ATOM 213 CB LYS A 14 13.683 14.058 -5.999 1.00 0.00 C ATOM 214 CG LYS A 14 14.315 13.603 -7.324 1.00 0.00 C ATOM 215 CD LYS A 14 15.738 14.143 -7.522 1.00 0.00 C ATOM 216 CE LYS A 14 16.751 13.428 -6.619 1.00 0.00 C ATOM 217 NZ LYS A 14 18.136 13.823 -6.930 1.00 0.00 N ATOM 0 H LYS A 14 11.717 13.307 -3.825 1.00 0.00 H new ATOM 0 HA LYS A 14 11.734 13.642 -6.709 1.00 0.00 H new ATOM 0 HB2 LYS A 14 13.587 15.144 -5.990 1.00 0.00 H new ATOM 0 HB3 LYS A 14 14.334 13.788 -5.168 1.00 0.00 H new ATOM 0 HG2 LYS A 14 14.337 12.514 -7.355 1.00 0.00 H new ATOM 0 HG3 LYS A 14 13.688 13.933 -8.152 1.00 0.00 H new ATOM 0 HD2 LYS A 14 16.031 14.021 -8.565 1.00 0.00 H new ATOM 0 HD3 LYS A 14 15.754 15.212 -7.310 1.00 0.00 H new ATOM 0 HE2 LYS A 14 16.533 13.657 -5.576 1.00 0.00 H new ATOM 0 HE3 LYS A 14 16.645 12.350 -6.737 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 18.796 13.159 -6.477 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 18.279 13.805 -7.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 18.311 14.784 -6.573 1.00 0.00 H new ATOM 231 N LEU A 15 11.461 11.161 -6.214 1.00 0.00 N ATOM 232 CA LEU A 15 11.315 9.740 -5.943 1.00 0.00 C ATOM 233 C LEU A 15 12.500 8.975 -6.526 1.00 0.00 C ATOM 234 O LEU A 15 13.053 9.339 -7.565 1.00 0.00 O ATOM 235 CB LEU A 15 9.996 9.186 -6.500 1.00 0.00 C ATOM 236 CG LEU A 15 8.793 9.485 -5.594 1.00 0.00 C ATOM 237 CD1 LEU A 15 8.394 10.962 -5.628 1.00 0.00 C ATOM 238 CD2 LEU A 15 7.611 8.616 -6.031 1.00 0.00 C ATOM 0 H LEU A 15 10.789 11.530 -6.887 1.00 0.00 H new ATOM 0 HA LEU A 15 11.294 9.606 -4.861 1.00 0.00 H new ATOM 0 HB2 LEU A 15 9.816 9.613 -7.487 1.00 0.00 H new ATOM 0 HB3 LEU A 15 10.087 8.108 -6.631 1.00 0.00 H new ATOM 0 HG LEU A 15 9.078 9.253 -4.568 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.539 11.123 -4.972 1.00 0.00 H new ATOM 0 HD12 LEU A 15 9.231 11.573 -5.290 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.127 11.244 -6.647 1.00 0.00 H new ATOM 0 HD21 LEU A 15 6.752 8.822 -5.392 1.00 0.00 H new ATOM 0 HD22 LEU A 15 7.356 8.842 -7.066 1.00 0.00 H new ATOM 0 HD23 LEU A 15 7.882 7.564 -5.946 1.00 0.00 H new ATOM 250 N ILE A 16 12.886 7.918 -5.813 1.00 0.00 N ATOM 251 CA ILE A 16 14.099 7.155 -6.027 1.00 0.00 C ATOM 252 C ILE A 16 13.710 5.894 -6.803 1.00 0.00 C ATOM 253 O ILE A 16 13.638 4.796 -6.258 1.00 0.00 O ATOM 254 CB ILE A 16 14.808 6.939 -4.671 1.00 0.00 C ATOM 255 CG1 ILE A 16 16.102 6.133 -4.838 1.00 0.00 C ATOM 256 CG2 ILE A 16 13.904 6.342 -3.583 1.00 0.00 C ATOM 257 CD1 ILE A 16 16.897 6.041 -3.530 1.00 0.00 C ATOM 0 H ILE A 16 12.331 7.560 -5.036 1.00 0.00 H new ATOM 0 HA ILE A 16 14.843 7.669 -6.636 1.00 0.00 H new ATOM 0 HB ILE A 16 15.070 7.935 -4.314 1.00 0.00 H new ATOM 0 HG12 ILE A 16 15.861 5.129 -5.186 1.00 0.00 H new ATOM 0 HG13 ILE A 16 16.721 6.597 -5.606 1.00 0.00 H new ATOM 0 HG21 ILE A 16 14.474 6.221 -2.662 1.00 0.00 H new ATOM 0 HG22 ILE A 16 13.062 7.010 -3.403 1.00 0.00 H new ATOM 0 HG23 ILE A 16 13.533 5.371 -3.911 1.00 0.00 H new ATOM 0 HD11 ILE A 16 17.805 5.461 -3.696 1.00 0.00 H new ATOM 0 HD12 ILE A 16 17.163 7.043 -3.194 1.00 0.00 H new ATOM 0 HD13 ILE A 16 16.289 5.553 -2.768 1.00 0.00 H new ATOM 269 N LEU A 17 13.438 6.072 -8.101 1.00 0.00 N ATOM 270 CA LEU A 17 13.110 4.976 -8.998 1.00 0.00 C ATOM 271 C LEU A 17 14.370 4.137 -9.199 1.00 0.00 C ATOM 272 O LEU A 17 15.458 4.686 -9.367 1.00 0.00 O ATOM 273 CB LEU A 17 12.598 5.520 -10.340 1.00 0.00 C ATOM 274 CG LEU A 17 11.101 5.869 -10.334 1.00 0.00 C ATOM 275 CD1 LEU A 17 10.729 6.902 -9.263 1.00 0.00 C ATOM 276 CD2 LEU A 17 10.703 6.401 -11.714 1.00 0.00 C ATOM 0 H LEU A 17 13.441 6.986 -8.553 1.00 0.00 H new ATOM 0 HA LEU A 17 12.319 4.360 -8.570 1.00 0.00 H new ATOM 0 HB2 LEU A 17 13.169 6.411 -10.602 1.00 0.00 H new ATOM 0 HB3 LEU A 17 12.786 4.780 -11.118 1.00 0.00 H new ATOM 0 HG LEU A 17 10.558 4.954 -10.096 1.00 0.00 H new ATOM 0 HD11 LEU A 17 9.659 7.106 -9.310 1.00 0.00 H new ATOM 0 HD12 LEU A 17 10.981 6.511 -8.277 1.00 0.00 H new ATOM 0 HD13 LEU A 17 11.282 7.824 -9.439 1.00 0.00 H new ATOM 0 HD21 LEU A 17 9.642 6.650 -11.716 1.00 0.00 H new ATOM 0 HD22 LEU A 17 11.286 7.294 -11.942 1.00 0.00 H new ATOM 0 HD23 LEU A 17 10.898 5.638 -12.468 1.00 0.00 H new ATOM 288 N CYS A 18 14.223 2.807 -9.174 1.00 0.00 N ATOM 289 CA CYS A 18 15.368 1.913 -9.126 1.00 0.00 C ATOM 290 C CYS A 18 16.143 1.938 -10.445 1.00 0.00 C ATOM 291 O CYS A 18 15.549 1.949 -11.520 1.00 0.00 O ATOM 292 CB CYS A 18 14.916 0.497 -8.757 1.00 0.00 C ATOM 293 SG CYS A 18 16.240 -0.739 -8.754 1.00 0.00 S ATOM 0 H CYS A 18 13.319 2.334 -9.186 1.00 0.00 H new ATOM 0 HA CYS A 18 16.051 2.260 -8.351 1.00 0.00 H new ATOM 0 HB2 CYS A 18 14.458 0.522 -7.768 1.00 0.00 H new ATOM 0 HB3 CYS A 18 14.144 0.182 -9.459 1.00 0.00 H new ATOM 0 HG CYS A 18 15.968 -1.664 -7.882 1.00 0.00 H new ATOM 298 N ASP A 19 17.477 1.955 -10.358 1.00 0.00 N ATOM 299 CA ASP A 19 18.351 2.009 -11.523 1.00 0.00 C ATOM 300 C ASP A 19 18.134 0.818 -12.460 1.00 0.00 C ATOM 301 O ASP A 19 17.951 0.986 -13.664 1.00 0.00 O ATOM 302 CB ASP A 19 19.822 2.149 -11.092 1.00 0.00 C ATOM 303 CG ASP A 19 20.336 1.159 -10.041 1.00 0.00 C ATOM 304 OD1 ASP A 19 19.608 0.201 -9.702 1.00 0.00 O ATOM 305 OD2 ASP A 19 21.466 1.399 -9.563 1.00 0.00 O ATOM 0 H ASP A 19 17.979 1.931 -9.470 1.00 0.00 H new ATOM 0 HA ASP A 19 18.088 2.898 -12.097 1.00 0.00 H new ATOM 0 HB2 ASP A 19 20.446 2.054 -11.981 1.00 0.00 H new ATOM 0 HB3 ASP A 19 19.968 3.158 -10.707 1.00 0.00 H new ATOM 310 N GLU A 20 18.116 -0.382 -11.881 1.00 0.00 N ATOM 311 CA GLU A 20 18.143 -1.648 -12.586 1.00 0.00 C ATOM 312 C GLU A 20 16.785 -1.959 -13.220 1.00 0.00 C ATOM 313 O GLU A 20 16.713 -2.212 -14.422 1.00 0.00 O ATOM 314 CB GLU A 20 18.568 -2.718 -11.575 1.00 0.00 C ATOM 315 CG GLU A 20 18.870 -4.077 -12.215 1.00 0.00 C ATOM 316 CD GLU A 20 19.332 -5.082 -11.161 1.00 0.00 C ATOM 317 OE1 GLU A 20 20.313 -4.758 -10.454 1.00 0.00 O ATOM 318 OE2 GLU A 20 18.687 -6.148 -11.067 1.00 0.00 O ATOM 0 H GLU A 20 18.081 -0.495 -10.868 1.00 0.00 H new ATOM 0 HA GLU A 20 18.853 -1.616 -13.413 1.00 0.00 H new ATOM 0 HB2 GLU A 20 19.453 -2.372 -11.042 1.00 0.00 H new ATOM 0 HB3 GLU A 20 17.778 -2.841 -10.835 1.00 0.00 H new ATOM 0 HG2 GLU A 20 17.979 -4.454 -12.717 1.00 0.00 H new ATOM 0 HG3 GLU A 20 19.641 -3.962 -12.977 1.00 0.00 H new ATOM 325 N CYS A 21 15.720 -1.947 -12.407 1.00 0.00 N ATOM 326 CA CYS A 21 14.394 -2.436 -12.778 1.00 0.00 C ATOM 327 C CYS A 21 13.285 -1.375 -12.692 1.00 0.00 C ATOM 328 O CYS A 21 12.127 -1.703 -12.942 1.00 0.00 O ATOM 329 CB CYS A 21 14.076 -3.676 -11.932 1.00 0.00 C ATOM 330 SG CYS A 21 14.211 -3.450 -10.139 1.00 0.00 S ATOM 0 H CYS A 21 15.762 -1.588 -11.453 1.00 0.00 H new ATOM 0 HA CYS A 21 14.420 -2.702 -13.835 1.00 0.00 H new ATOM 0 HB2 CYS A 21 13.063 -4.003 -12.164 1.00 0.00 H new ATOM 0 HB3 CYS A 21 14.747 -4.481 -12.231 1.00 0.00 H new ATOM 0 HG CYS A 21 14.980 -2.433 -9.887 1.00 0.00 H new ATOM 335 N ASN A 22 13.613 -0.120 -12.350 1.00 0.00 N ATOM 336 CA ASN A 22 12.704 1.025 -12.438 1.00 0.00 C ATOM 337 C ASN A 22 11.422 0.853 -11.614 1.00 0.00 C ATOM 338 O ASN A 22 10.369 1.380 -11.967 1.00 0.00 O ATOM 339 CB ASN A 22 12.442 1.376 -13.911 1.00 0.00 C ATOM 340 CG ASN A 22 11.946 2.811 -14.085 1.00 0.00 C ATOM 341 OD1 ASN A 22 10.802 3.037 -14.471 1.00 0.00 O ATOM 342 ND2 ASN A 22 12.815 3.789 -13.818 1.00 0.00 N ATOM 0 H ASN A 22 14.537 0.129 -11.998 1.00 0.00 H new ATOM 0 HA ASN A 22 13.199 1.879 -11.975 1.00 0.00 H new ATOM 0 HB2 ASN A 22 13.359 1.239 -14.484 1.00 0.00 H new ATOM 0 HB3 ASN A 22 11.704 0.686 -14.321 1.00 0.00 H new ATOM 0 HD21 ASN A 22 12.537 4.764 -13.933 1.00 0.00 H new ATOM 0 HD22 ASN A 22 13.757 3.561 -13.499 1.00 0.00 H new ATOM 349 N LYS A 23 11.519 0.132 -10.492 1.00 0.00 N ATOM 350 CA LYS A 23 10.472 0.050 -9.491 1.00 0.00 C ATOM 351 C LYS A 23 10.433 1.363 -8.706 1.00 0.00 C ATOM 352 O LYS A 23 11.482 1.920 -8.386 1.00 0.00 O ATOM 353 CB LYS A 23 10.761 -1.135 -8.563 1.00 0.00 C ATOM 354 CG LYS A 23 10.604 -2.476 -9.293 1.00 0.00 C ATOM 355 CD LYS A 23 11.026 -3.664 -8.414 1.00 0.00 C ATOM 356 CE LYS A 23 10.166 -3.866 -7.161 1.00 0.00 C ATOM 357 NZ LYS A 23 8.750 -4.097 -7.493 1.00 0.00 N ATOM 0 H LYS A 23 12.346 -0.418 -10.258 1.00 0.00 H new ATOM 0 HA LYS A 23 9.501 -0.105 -9.961 1.00 0.00 H new ATOM 0 HB2 LYS A 23 11.774 -1.051 -8.169 1.00 0.00 H new ATOM 0 HB3 LYS A 23 10.084 -1.103 -7.710 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.566 -2.603 -9.599 1.00 0.00 H new ATOM 0 HG3 LYS A 23 11.205 -2.466 -10.202 1.00 0.00 H new ATOM 0 HD2 LYS A 23 10.991 -4.574 -9.014 1.00 0.00 H new ATOM 0 HD3 LYS A 23 12.063 -3.523 -8.109 1.00 0.00 H new ATOM 0 HE2 LYS A 23 10.548 -4.714 -6.593 1.00 0.00 H new ATOM 0 HE3 LYS A 23 10.249 -2.989 -6.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 8.224 -4.329 -6.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 8.349 -3.238 -7.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 8.675 -4.887 -8.165 1.00 0.00 H new ATOM 371 N ALA A 24 9.223 1.855 -8.419 1.00 0.00 N ATOM 372 CA ALA A 24 8.997 3.185 -7.870 1.00 0.00 C ATOM 373 C ALA A 24 9.008 3.143 -6.343 1.00 0.00 C ATOM 374 O ALA A 24 8.376 2.275 -5.738 1.00 0.00 O ATOM 375 CB ALA A 24 7.667 3.739 -8.388 1.00 0.00 C ATOM 0 H ALA A 24 8.363 1.327 -8.566 1.00 0.00 H new ATOM 0 HA ALA A 24 9.802 3.845 -8.194 1.00 0.00 H new ATOM 0 HB1 ALA A 24 7.502 4.734 -7.975 1.00 0.00 H new ATOM 0 HB2 ALA A 24 7.697 3.798 -9.476 1.00 0.00 H new ATOM 0 HB3 ALA A 24 6.855 3.080 -8.082 1.00 0.00 H new ATOM 381 N PHE A 25 9.725 4.092 -5.732 1.00 0.00 N ATOM 382 CA PHE A 25 10.013 4.112 -4.307 1.00 0.00 C ATOM 383 C PHE A 25 10.291 5.538 -3.844 1.00 0.00 C ATOM 384 O PHE A 25 10.781 6.361 -4.616 1.00 0.00 O ATOM 385 CB PHE A 25 11.281 3.301 -4.013 1.00 0.00 C ATOM 386 CG PHE A 25 11.165 1.794 -4.097 1.00 0.00 C ATOM 387 CD1 PHE A 25 10.646 1.074 -3.005 1.00 0.00 C ATOM 388 CD2 PHE A 25 11.769 1.102 -5.162 1.00 0.00 C ATOM 389 CE1 PHE A 25 10.710 -0.331 -2.994 1.00 0.00 C ATOM 390 CE2 PHE A 25 11.767 -0.302 -5.182 1.00 0.00 C ATOM 391 CZ PHE A 25 11.241 -1.021 -4.096 1.00 0.00 C ATOM 0 H PHE A 25 10.128 4.884 -6.233 1.00 0.00 H new ATOM 0 HA PHE A 25 9.149 3.694 -3.791 1.00 0.00 H new ATOM 0 HB2 PHE A 25 12.057 3.621 -4.708 1.00 0.00 H new ATOM 0 HB3 PHE A 25 11.624 3.560 -3.011 1.00 0.00 H new ATOM 0 HD1 PHE A 25 10.198 1.600 -2.175 1.00 0.00 H new ATOM 0 HD2 PHE A 25 12.235 1.652 -5.966 1.00 0.00 H new ATOM 0 HE1 PHE A 25 10.350 -0.880 -2.137 1.00 0.00 H new ATOM 0 HE2 PHE A 25 12.170 -0.830 -6.034 1.00 0.00 H new ATOM 0 HZ PHE A 25 11.245 -2.101 -4.108 1.00 0.00 H new ATOM 401 N HIS A 26 9.978 5.811 -2.574 1.00 0.00 N ATOM 402 CA HIS A 26 10.405 7.011 -1.872 1.00 0.00 C ATOM 403 C HIS A 26 11.707 6.670 -1.143 1.00 0.00 C ATOM 404 O HIS A 26 12.131 5.513 -1.117 1.00 0.00 O ATOM 405 CB HIS A 26 9.354 7.461 -0.854 1.00 0.00 C ATOM 406 CG HIS A 26 8.021 7.820 -1.448 1.00 0.00 C ATOM 407 ND1 HIS A 26 6.891 7.005 -1.418 1.00 0.00 N ATOM 408 CD2 HIS A 26 7.713 9.013 -2.039 1.00 0.00 C ATOM 409 CE1 HIS A 26 5.921 7.736 -1.990 1.00 0.00 C ATOM 410 NE2 HIS A 26 6.384 8.938 -2.377 1.00 0.00 N ATOM 0 H HIS A 26 9.410 5.188 -2.000 1.00 0.00 H new ATOM 0 HA HIS A 26 10.545 7.825 -2.583 1.00 0.00 H new ATOM 0 HB2 HIS A 26 9.209 6.664 -0.125 1.00 0.00 H new ATOM 0 HB3 HIS A 26 9.739 8.324 -0.311 1.00 0.00 H new ATOM 0 HD2 HIS A 26 8.380 9.846 -2.206 1.00 0.00 H new ATOM 0 HE1 HIS A 26 4.902 7.403 -2.122 1.00 0.00 H new ATOM 0 HE2 HIS A 26 5.842 9.667 -2.841 1.00 0.00 H new ATOM 418 N LEU A 27 12.333 7.690 -0.546 1.00 0.00 N ATOM 419 CA LEU A 27 13.646 7.624 0.083 1.00 0.00 C ATOM 420 C LEU A 27 13.688 6.456 1.070 1.00 0.00 C ATOM 421 O LEU A 27 14.499 5.542 0.932 1.00 0.00 O ATOM 422 CB LEU A 27 13.933 8.946 0.806 1.00 0.00 C ATOM 423 CG LEU A 27 14.267 10.133 -0.115 1.00 0.00 C ATOM 424 CD1 LEU A 27 13.144 10.521 -1.086 1.00 0.00 C ATOM 425 CD2 LEU A 27 14.575 11.330 0.787 1.00 0.00 C ATOM 0 H LEU A 27 11.917 8.620 -0.488 1.00 0.00 H new ATOM 0 HA LEU A 27 14.409 7.464 -0.679 1.00 0.00 H new ATOM 0 HB2 LEU A 27 13.065 9.208 1.410 1.00 0.00 H new ATOM 0 HB3 LEU A 27 14.765 8.794 1.493 1.00 0.00 H new ATOM 0 HG LEU A 27 15.109 9.836 -0.740 1.00 0.00 H new ATOM 0 HD11 LEU A 27 13.466 11.365 -1.696 1.00 0.00 H new ATOM 0 HD12 LEU A 27 12.913 9.674 -1.732 1.00 0.00 H new ATOM 0 HD13 LEU A 27 12.254 10.799 -0.521 1.00 0.00 H new ATOM 0 HD21 LEU A 27 14.818 12.196 0.172 1.00 0.00 H new ATOM 0 HD22 LEU A 27 13.704 11.555 1.403 1.00 0.00 H new ATOM 0 HD23 LEU A 27 15.423 11.093 1.430 1.00 0.00 H new ATOM 437 N PHE A 28 12.763 6.483 2.034 1.00 0.00 N ATOM 438 CA PHE A 28 12.652 5.494 3.092 1.00 0.00 C ATOM 439 C PHE A 28 12.206 4.144 2.530 1.00 0.00 C ATOM 440 O PHE A 28 12.732 3.106 2.928 1.00 0.00 O ATOM 441 CB PHE A 28 11.654 5.981 4.148 1.00 0.00 C ATOM 442 CG PHE A 28 11.808 7.441 4.537 1.00 0.00 C ATOM 443 CD1 PHE A 28 12.983 7.888 5.171 1.00 0.00 C ATOM 444 CD2 PHE A 28 10.809 8.369 4.184 1.00 0.00 C ATOM 445 CE1 PHE A 28 13.146 9.254 5.467 1.00 0.00 C ATOM 446 CE2 PHE A 28 10.978 9.733 4.473 1.00 0.00 C ATOM 447 CZ PHE A 28 12.148 10.177 5.111 1.00 0.00 C ATOM 0 H PHE A 28 12.056 7.215 2.095 1.00 0.00 H new ATOM 0 HA PHE A 28 13.632 5.363 3.552 1.00 0.00 H new ATOM 0 HB2 PHE A 28 10.643 5.823 3.773 1.00 0.00 H new ATOM 0 HB3 PHE A 28 11.762 5.367 5.042 1.00 0.00 H new ATOM 0 HD1 PHE A 28 13.759 7.183 5.430 1.00 0.00 H new ATOM 0 HD2 PHE A 28 9.910 8.031 3.690 1.00 0.00 H new ATOM 0 HE1 PHE A 28 14.040 9.594 5.969 1.00 0.00 H new ATOM 0 HE2 PHE A 28 10.208 10.441 4.205 1.00 0.00 H new ATOM 0 HZ PHE A 28 12.280 11.227 5.328 1.00 0.00 H new ATOM 457 N CYS A 29 11.214 4.163 1.627 1.00 0.00 N ATOM 458 CA CYS A 29 10.533 2.966 1.157 1.00 0.00 C ATOM 459 C CYS A 29 11.497 2.029 0.427 1.00 0.00 C ATOM 460 O CYS A 29 11.367 0.813 0.556 1.00 0.00 O ATOM 461 CB CYS A 29 9.368 3.327 0.229 1.00 0.00 C ATOM 462 SG CYS A 29 8.061 4.386 0.908 1.00 0.00 S ATOM 0 H CYS A 29 10.865 5.023 1.204 1.00 0.00 H new ATOM 0 HA CYS A 29 10.142 2.451 2.035 1.00 0.00 H new ATOM 0 HB2 CYS A 29 9.779 3.821 -0.652 1.00 0.00 H new ATOM 0 HB3 CYS A 29 8.908 2.399 -0.111 1.00 0.00 H new ATOM 0 HG CYS A 29 7.777 5.325 0.055 1.00 0.00 H new ATOM 467 N LEU A 30 12.452 2.581 -0.339 1.00 0.00 N ATOM 468 CA LEU A 30 13.522 1.784 -0.922 1.00 0.00 C ATOM 469 C LEU A 30 14.334 1.125 0.187 1.00 0.00 C ATOM 470 O LEU A 30 14.351 -0.099 0.289 1.00 0.00 O ATOM 471 CB LEU A 30 14.374 2.620 -1.890 1.00 0.00 C ATOM 472 CG LEU A 30 15.283 1.736 -2.763 1.00 0.00 C ATOM 473 CD1 LEU A 30 15.586 2.418 -4.098 1.00 0.00 C ATOM 474 CD2 LEU A 30 16.610 1.429 -2.061 1.00 0.00 C ATOM 0 H LEU A 30 12.497 3.575 -0.564 1.00 0.00 H new ATOM 0 HA LEU A 30 13.094 0.984 -1.527 1.00 0.00 H new ATOM 0 HB2 LEU A 30 13.720 3.213 -2.530 1.00 0.00 H new ATOM 0 HB3 LEU A 30 14.986 3.321 -1.323 1.00 0.00 H new ATOM 0 HG LEU A 30 14.745 0.804 -2.936 1.00 0.00 H new ATOM 0 HD11 LEU A 30 16.230 1.774 -4.698 1.00 0.00 H new ATOM 0 HD12 LEU A 30 14.654 2.599 -4.634 1.00 0.00 H new ATOM 0 HD13 LEU A 30 16.090 3.367 -3.916 1.00 0.00 H new ATOM 0 HD21 LEU A 30 17.227 0.803 -2.706 1.00 0.00 H new ATOM 0 HD22 LEU A 30 17.135 2.361 -1.851 1.00 0.00 H new ATOM 0 HD23 LEU A 30 16.414 0.904 -1.126 1.00 0.00 H new ATOM 486 N ARG A 31 14.998 1.932 1.017 1.00 0.00 N ATOM 487 CA ARG A 31 15.629 1.457 2.240 1.00 0.00 C ATOM 488 C ARG A 31 15.803 2.618 3.225 1.00 0.00 C ATOM 489 O ARG A 31 16.208 3.703 2.810 1.00 0.00 O ATOM 490 CB ARG A 31 16.952 0.731 1.933 1.00 0.00 C ATOM 491 CG ARG A 31 18.047 1.627 1.338 1.00 0.00 C ATOM 492 CD ARG A 31 19.273 0.816 0.889 1.00 0.00 C ATOM 493 NE ARG A 31 19.012 0.007 -0.316 1.00 0.00 N ATOM 494 CZ ARG A 31 18.728 -1.305 -0.377 1.00 0.00 C ATOM 495 NH1 ARG A 31 18.626 -2.055 0.727 1.00 0.00 N ATOM 496 NH2 ARG A 31 18.539 -1.872 -1.576 1.00 0.00 N ATOM 0 H ARG A 31 15.111 2.933 0.856 1.00 0.00 H new ATOM 0 HA ARG A 31 14.981 0.721 2.717 1.00 0.00 H new ATOM 0 HB2 ARG A 31 17.327 0.282 2.853 1.00 0.00 H new ATOM 0 HB3 ARG A 31 16.751 -0.085 1.239 1.00 0.00 H new ATOM 0 HG2 ARG A 31 17.644 2.176 0.487 1.00 0.00 H new ATOM 0 HG3 ARG A 31 18.353 2.366 2.078 1.00 0.00 H new ATOM 0 HD2 ARG A 31 20.101 1.497 0.692 1.00 0.00 H new ATOM 0 HD3 ARG A 31 19.586 0.160 1.701 1.00 0.00 H new ATOM 0 HE ARG A 31 19.052 0.501 -1.207 1.00 0.00 H new ATOM 0 HH11 ARG A 31 18.765 -1.633 1.645 1.00 0.00 H new ATOM 0 HH12 ARG A 31 18.409 -3.049 0.650 1.00 0.00 H new ATOM 0 HH21 ARG A 31 18.612 -1.309 -2.423 1.00 0.00 H new ATOM 0 HH22 ARG A 31 18.323 -2.867 -1.641 1.00 0.00 H new ATOM 510 N PRO A 32 15.496 2.413 4.518 1.00 0.00 N ATOM 511 CA PRO A 32 15.439 3.469 5.519 1.00 0.00 C ATOM 512 C PRO A 32 16.795 4.155 5.700 1.00 0.00 C ATOM 513 O PRO A 32 16.835 5.352 5.971 1.00 0.00 O ATOM 514 CB PRO A 32 14.979 2.786 6.811 1.00 0.00 C ATOM 515 CG PRO A 32 15.480 1.353 6.647 1.00 0.00 C ATOM 516 CD PRO A 32 15.310 1.116 5.147 1.00 0.00 C ATOM 0 HA PRO A 32 14.754 4.262 5.218 1.00 0.00 H new ATOM 0 HB2 PRO A 32 15.406 3.263 7.693 1.00 0.00 H new ATOM 0 HB3 PRO A 32 13.895 2.823 6.922 1.00 0.00 H new ATOM 0 HG2 PRO A 32 16.519 1.247 6.960 1.00 0.00 H new ATOM 0 HG3 PRO A 32 14.896 0.648 7.239 1.00 0.00 H new ATOM 0 HD2 PRO A 32 16.040 0.395 4.780 1.00 0.00 H new ATOM 0 HD3 PRO A 32 14.323 0.711 4.924 1.00 0.00 H new ATOM 524 N ALA A 33 17.892 3.402 5.524 1.00 0.00 N ATOM 525 CA ALA A 33 19.259 3.904 5.482 1.00 0.00 C ATOM 526 C ALA A 33 19.403 5.173 4.640 1.00 0.00 C ATOM 527 O ALA A 33 20.150 6.073 5.018 1.00 0.00 O ATOM 528 CB ALA A 33 20.192 2.801 4.974 1.00 0.00 C ATOM 0 H ALA A 33 17.841 2.390 5.403 1.00 0.00 H new ATOM 0 HA ALA A 33 19.539 4.184 6.498 1.00 0.00 H new ATOM 0 HB1 ALA A 33 21.215 3.176 4.942 1.00 0.00 H new ATOM 0 HB2 ALA A 33 20.140 1.943 5.645 1.00 0.00 H new ATOM 0 HB3 ALA A 33 19.886 2.498 3.973 1.00 0.00 H new ATOM 534 N LEU A 34 18.702 5.239 3.501 1.00 0.00 N ATOM 535 CA LEU A 34 18.570 6.465 2.732 1.00 0.00 C ATOM 536 C LEU A 34 17.456 7.311 3.344 1.00 0.00 C ATOM 537 O LEU A 34 16.284 7.162 3.000 1.00 0.00 O ATOM 538 CB LEU A 34 18.309 6.165 1.251 1.00 0.00 C ATOM 539 CG LEU A 34 19.490 5.474 0.548 1.00 0.00 C ATOM 540 CD1 LEU A 34 19.142 5.324 -0.934 1.00 0.00 C ATOM 541 CD2 LEU A 34 20.801 6.263 0.663 1.00 0.00 C ATOM 0 H LEU A 34 18.214 4.441 3.094 1.00 0.00 H new ATOM 0 HA LEU A 34 19.504 7.025 2.773 1.00 0.00 H new ATOM 0 HB2 LEU A 34 17.426 5.532 1.167 1.00 0.00 H new ATOM 0 HB3 LEU A 34 18.084 7.098 0.734 1.00 0.00 H new ATOM 0 HG LEU A 34 19.647 4.511 1.034 1.00 0.00 H new ATOM 0 HD11 LEU A 34 19.966 4.836 -1.454 1.00 0.00 H new ATOM 0 HD12 LEU A 34 18.240 4.721 -1.037 1.00 0.00 H new ATOM 0 HD13 LEU A 34 18.971 6.309 -1.369 1.00 0.00 H new ATOM 0 HD21 LEU A 34 21.596 5.724 0.148 1.00 0.00 H new ATOM 0 HD22 LEU A 34 20.675 7.246 0.209 1.00 0.00 H new ATOM 0 HD23 LEU A 34 21.064 6.380 1.714 1.00 0.00 H new ATOM 553 N TYR A 35 17.844 8.194 4.268 1.00 0.00 N ATOM 554 CA TYR A 35 16.988 9.238 4.812 1.00 0.00 C ATOM 555 C TYR A 35 16.925 10.444 3.867 1.00 0.00 C ATOM 556 O TYR A 35 16.004 11.252 3.970 1.00 0.00 O ATOM 557 CB TYR A 35 17.510 9.650 6.194 1.00 0.00 C ATOM 558 CG TYR A 35 17.597 8.497 7.175 1.00 0.00 C ATOM 559 CD1 TYR A 35 16.439 8.048 7.837 1.00 0.00 C ATOM 560 CD2 TYR A 35 18.812 7.808 7.350 1.00 0.00 C ATOM 561 CE1 TYR A 35 16.494 6.913 8.666 1.00 0.00 C ATOM 562 CE2 TYR A 35 18.866 6.669 8.171 1.00 0.00 C ATOM 563 CZ TYR A 35 17.705 6.212 8.816 1.00 0.00 C ATOM 564 OH TYR A 35 17.749 5.076 9.572 1.00 0.00 O ATOM 0 H TYR A 35 18.784 8.198 4.664 1.00 0.00 H new ATOM 0 HA TYR A 35 15.974 8.852 4.914 1.00 0.00 H new ATOM 0 HB2 TYR A 35 18.498 10.097 6.082 1.00 0.00 H new ATOM 0 HB3 TYR A 35 16.857 10.419 6.606 1.00 0.00 H new ATOM 0 HD1 TYR A 35 15.506 8.576 7.708 1.00 0.00 H new ATOM 0 HD2 TYR A 35 19.705 8.156 6.852 1.00 0.00 H new ATOM 0 HE1 TYR A 35 15.608 6.580 9.187 1.00 0.00 H new ATOM 0 HE2 TYR A 35 19.801 6.145 8.306 1.00 0.00 H new ATOM 0 HH TYR A 35 18.661 4.717 9.570 1.00 0.00 H new ATOM 574 N GLU A 36 17.903 10.556 2.957 1.00 0.00 N ATOM 575 CA GLU A 36 18.151 11.687 2.077 1.00 0.00 C ATOM 576 C GLU A 36 18.257 11.194 0.629 1.00 0.00 C ATOM 577 O GLU A 36 18.465 10.004 0.386 1.00 0.00 O ATOM 578 CB GLU A 36 19.425 12.427 2.524 1.00 0.00 C ATOM 579 CG GLU A 36 20.698 11.562 2.563 1.00 0.00 C ATOM 580 CD GLU A 36 20.733 10.607 3.756 1.00 0.00 C ATOM 581 OE1 GLU A 36 21.039 11.093 4.866 1.00 0.00 O ATOM 582 OE2 GLU A 36 20.436 9.410 3.541 1.00 0.00 O ATOM 0 H GLU A 36 18.580 9.807 2.814 1.00 0.00 H new ATOM 0 HA GLU A 36 17.322 12.393 2.133 1.00 0.00 H new ATOM 0 HB2 GLU A 36 19.595 13.267 1.850 1.00 0.00 H new ATOM 0 HB3 GLU A 36 19.256 12.844 3.517 1.00 0.00 H new ATOM 0 HG2 GLU A 36 20.768 10.985 1.641 1.00 0.00 H new ATOM 0 HG3 GLU A 36 21.572 12.212 2.599 1.00 0.00 H new ATOM 589 N VAL A 37 18.099 12.108 -0.336 1.00 0.00 N ATOM 590 CA VAL A 37 18.047 11.773 -1.749 1.00 0.00 C ATOM 591 C VAL A 37 19.442 11.440 -2.296 1.00 0.00 C ATOM 592 O VAL A 37 20.435 11.974 -1.803 1.00 0.00 O ATOM 593 CB VAL A 37 17.449 12.939 -2.559 1.00 0.00 C ATOM 594 CG1 VAL A 37 16.007 13.245 -2.149 1.00 0.00 C ATOM 595 CG2 VAL A 37 18.279 14.231 -2.494 1.00 0.00 C ATOM 0 H VAL A 37 18.004 13.106 -0.148 1.00 0.00 H new ATOM 0 HA VAL A 37 17.412 10.893 -1.852 1.00 0.00 H new ATOM 0 HB VAL A 37 17.467 12.589 -3.591 1.00 0.00 H new ATOM 0 HG11 VAL A 37 15.627 14.074 -2.746 1.00 0.00 H new ATOM 0 HG12 VAL A 37 15.387 12.364 -2.315 1.00 0.00 H new ATOM 0 HG13 VAL A 37 15.978 13.516 -1.094 1.00 0.00 H new ATOM 0 HG21 VAL A 37 17.794 15.005 -3.089 1.00 0.00 H new ATOM 0 HG22 VAL A 37 18.355 14.563 -1.459 1.00 0.00 H new ATOM 0 HG23 VAL A 37 19.277 14.042 -2.889 1.00 0.00 H new ATOM 605 N PRO A 38 19.523 10.544 -3.293 1.00 0.00 N ATOM 606 CA PRO A 38 20.736 10.334 -4.074 1.00 0.00 C ATOM 607 C PRO A 38 20.534 11.040 -5.420 1.00 0.00 C ATOM 608 O PRO A 38 19.565 11.782 -5.591 1.00 0.00 O ATOM 609 CB PRO A 38 20.860 8.817 -4.224 1.00 0.00 C ATOM 610 CG PRO A 38 19.401 8.386 -4.318 1.00 0.00 C ATOM 611 CD PRO A 38 18.695 9.347 -3.360 1.00 0.00 C ATOM 0 HA PRO A 38 21.644 10.732 -3.621 1.00 0.00 H new ATOM 0 HB2 PRO A 38 21.425 8.540 -5.114 1.00 0.00 H new ATOM 0 HB3 PRO A 38 21.365 8.363 -3.372 1.00 0.00 H new ATOM 0 HG2 PRO A 38 19.018 8.476 -5.335 1.00 0.00 H new ATOM 0 HG3 PRO A 38 19.267 7.347 -4.018 1.00 0.00 H new ATOM 0 HD2 PRO A 38 17.694 9.587 -3.718 1.00 0.00 H new ATOM 0 HD3 PRO A 38 18.581 8.898 -2.373 1.00 0.00 H new ATOM 619 N ASP A 39 21.414 10.791 -6.398 1.00 0.00 N ATOM 620 CA ASP A 39 21.205 11.228 -7.774 1.00 0.00 C ATOM 621 C ASP A 39 20.375 10.187 -8.540 1.00 0.00 C ATOM 622 O ASP A 39 20.775 9.725 -9.608 1.00 0.00 O ATOM 623 CB ASP A 39 22.566 11.518 -8.425 1.00 0.00 C ATOM 624 CG ASP A 39 22.431 12.192 -9.790 1.00 0.00 C ATOM 625 OD1 ASP A 39 21.601 13.123 -9.888 1.00 0.00 O ATOM 626 OD2 ASP A 39 23.170 11.775 -10.707 1.00 0.00 O ATOM 0 H ASP A 39 22.286 10.282 -6.253 1.00 0.00 H new ATOM 0 HA ASP A 39 20.631 12.154 -7.798 1.00 0.00 H new ATOM 0 HB2 ASP A 39 23.152 12.157 -7.764 1.00 0.00 H new ATOM 0 HB3 ASP A 39 23.117 10.585 -8.537 1.00 0.00 H new ATOM 631 N GLY A 40 19.209 9.823 -7.988 1.00 0.00 N ATOM 632 CA GLY A 40 18.193 9.019 -8.654 1.00 0.00 C ATOM 633 C GLY A 40 18.542 7.529 -8.658 1.00 0.00 C ATOM 634 O GLY A 40 17.882 6.732 -7.994 1.00 0.00 O ATOM 0 H GLY A 40 18.946 10.091 -7.039 1.00 0.00 H new ATOM 0 HA2 GLY A 40 17.234 9.164 -8.156 1.00 0.00 H new ATOM 0 HA3 GLY A 40 18.075 9.365 -9.681 1.00 0.00 H new ATOM 638 N GLU A 41 19.575 7.166 -9.426 1.00 0.00 N ATOM 639 CA GLU A 41 19.944 5.796 -9.747 1.00 0.00 C ATOM 640 C GLU A 41 20.459 5.069 -8.501 1.00 0.00 C ATOM 641 O GLU A 41 21.492 5.454 -7.953 1.00 0.00 O ATOM 642 CB GLU A 41 21.024 5.826 -10.843 1.00 0.00 C ATOM 643 CG GLU A 41 20.526 6.445 -12.158 1.00 0.00 C ATOM 644 CD GLU A 41 19.396 5.635 -12.786 1.00 0.00 C ATOM 645 OE1 GLU A 41 19.722 4.628 -13.451 1.00 0.00 O ATOM 646 OE2 GLU A 41 18.228 6.036 -12.590 1.00 0.00 O ATOM 0 H GLU A 41 20.197 7.851 -9.855 1.00 0.00 H new ATOM 0 HA GLU A 41 19.069 5.253 -10.106 1.00 0.00 H new ATOM 0 HB2 GLU A 41 21.883 6.392 -10.484 1.00 0.00 H new ATOM 0 HB3 GLU A 41 21.369 4.810 -11.034 1.00 0.00 H new ATOM 0 HG2 GLU A 41 20.181 7.462 -11.971 1.00 0.00 H new ATOM 0 HG3 GLU A 41 21.355 6.514 -12.862 1.00 0.00 H new ATOM 653 N TRP A 42 19.748 4.019 -8.063 1.00 0.00 N ATOM 654 CA TRP A 42 20.172 3.163 -6.963 1.00 0.00 C ATOM 655 C TRP A 42 19.405 1.836 -6.972 1.00 0.00 C ATOM 656 O TRP A 42 18.268 1.777 -7.436 1.00 0.00 O ATOM 657 CB TRP A 42 19.964 3.906 -5.638 1.00 0.00 C ATOM 658 CG TRP A 42 20.276 3.144 -4.388 1.00 0.00 C ATOM 659 CD1 TRP A 42 19.423 2.990 -3.354 1.00 0.00 C ATOM 660 CD2 TRP A 42 21.497 2.436 -4.002 1.00 0.00 C ATOM 661 NE1 TRP A 42 20.033 2.280 -2.346 1.00 0.00 N ATOM 662 CE2 TRP A 42 21.307 1.890 -2.697 1.00 0.00 C ATOM 663 CE3 TRP A 42 22.749 2.202 -4.613 1.00 0.00 C ATOM 664 CZ2 TRP A 42 22.300 1.158 -2.033 1.00 0.00 C ATOM 665 CZ3 TRP A 42 23.751 1.459 -3.960 1.00 0.00 C ATOM 666 CH2 TRP A 42 23.531 0.942 -2.670 1.00 0.00 C ATOM 0 H TRP A 42 18.855 3.744 -8.472 1.00 0.00 H new ATOM 0 HA TRP A 42 21.230 2.928 -7.081 1.00 0.00 H new ATOM 0 HB2 TRP A 42 20.579 4.806 -5.651 1.00 0.00 H new ATOM 0 HB3 TRP A 42 18.925 4.231 -5.589 1.00 0.00 H new ATOM 0 HD1 TRP A 42 18.412 3.368 -3.322 1.00 0.00 H new ATOM 0 HE1 TRP A 42 19.596 2.068 -1.449 1.00 0.00 H new ATOM 0 HE3 TRP A 42 22.941 2.600 -5.598 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 22.120 0.765 -1.043 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 24.696 1.285 -4.453 1.00 0.00 H new ATOM 0 HH2 TRP A 42 24.308 0.381 -2.172 1.00 0.00 H new ATOM 677 N GLN A 43 20.035 0.777 -6.446 1.00 0.00 N ATOM 678 CA GLN A 43 19.518 -0.585 -6.437 1.00 0.00 C ATOM 679 C GLN A 43 18.588 -0.818 -5.241 1.00 0.00 C ATOM 680 O GLN A 43 18.922 -0.469 -4.108 1.00 0.00 O ATOM 681 CB GLN A 43 20.692 -1.571 -6.389 1.00 0.00 C ATOM 682 CG GLN A 43 21.355 -1.752 -7.757 1.00 0.00 C ATOM 683 CD GLN A 43 22.414 -2.852 -7.713 1.00 0.00 C ATOM 684 OE1 GLN A 43 23.376 -2.756 -6.954 1.00 0.00 O ATOM 685 NE2 GLN A 43 22.242 -3.912 -8.507 1.00 0.00 N ATOM 0 H GLN A 43 20.950 0.855 -6.001 1.00 0.00 H new ATOM 0 HA GLN A 43 18.938 -0.743 -7.346 1.00 0.00 H new ATOM 0 HB2 GLN A 43 21.433 -1.216 -5.673 1.00 0.00 H new ATOM 0 HB3 GLN A 43 20.338 -2.537 -6.029 1.00 0.00 H new ATOM 0 HG2 GLN A 43 20.598 -2.001 -8.501 1.00 0.00 H new ATOM 0 HG3 GLN A 43 21.813 -0.814 -8.070 1.00 0.00 H new ATOM 0 HE21 GLN A 43 21.432 -3.960 -9.125 1.00 0.00 H new ATOM 0 HE22 GLN A 43 22.920 -4.674 -8.495 1.00 0.00 H new ATOM 694 N CYS A 44 17.431 -1.444 -5.502 1.00 0.00 N ATOM 695 CA CYS A 44 16.333 -1.603 -4.553 1.00 0.00 C ATOM 696 C CYS A 44 16.486 -2.910 -3.753 1.00 0.00 C ATOM 697 O CYS A 44 17.455 -3.636 -3.972 1.00 0.00 O ATOM 698 CB CYS A 44 15.005 -1.496 -5.312 1.00 0.00 C ATOM 699 SG CYS A 44 14.537 -2.900 -6.351 1.00 0.00 S ATOM 0 H CYS A 44 17.233 -1.865 -6.410 1.00 0.00 H new ATOM 0 HA CYS A 44 16.350 -0.806 -3.809 1.00 0.00 H new ATOM 0 HB2 CYS A 44 14.211 -1.334 -4.583 1.00 0.00 H new ATOM 0 HB3 CYS A 44 15.046 -0.607 -5.942 1.00 0.00 H new ATOM 0 HG CYS A 44 15.581 -3.331 -6.995 1.00 0.00 H new ATOM 704 N PRO A 45 15.572 -3.231 -2.816 1.00 0.00 N ATOM 705 CA PRO A 45 15.642 -4.458 -2.026 1.00 0.00 C ATOM 706 C PRO A 45 15.616 -5.763 -2.828 1.00 0.00 C ATOM 707 O PRO A 45 16.127 -6.775 -2.354 1.00 0.00 O ATOM 708 CB PRO A 45 14.481 -4.387 -1.039 1.00 0.00 C ATOM 709 CG PRO A 45 14.433 -2.893 -0.745 1.00 0.00 C ATOM 710 CD PRO A 45 14.717 -2.281 -2.117 1.00 0.00 C ATOM 0 HA PRO A 45 16.614 -4.499 -1.535 1.00 0.00 H new ATOM 0 HB2 PRO A 45 13.550 -4.751 -1.473 1.00 0.00 H new ATOM 0 HB3 PRO A 45 14.667 -4.977 -0.142 1.00 0.00 H new ATOM 0 HG2 PRO A 45 13.462 -2.586 -0.356 1.00 0.00 H new ATOM 0 HG3 PRO A 45 15.179 -2.600 -0.007 1.00 0.00 H new ATOM 0 HD2 PRO A 45 13.791 -2.112 -2.667 1.00 0.00 H new ATOM 0 HD3 PRO A 45 15.210 -1.314 -2.018 1.00 0.00 H new ATOM 718 N ALA A 46 15.011 -5.760 -4.023 1.00 0.00 N ATOM 719 CA ALA A 46 15.040 -6.907 -4.916 1.00 0.00 C ATOM 720 C ALA A 46 16.462 -7.124 -5.428 1.00 0.00 C ATOM 721 O ALA A 46 16.952 -8.252 -5.445 1.00 0.00 O ATOM 722 CB ALA A 46 14.064 -6.692 -6.076 1.00 0.00 C ATOM 0 H ALA A 46 14.492 -4.962 -4.389 1.00 0.00 H new ATOM 0 HA ALA A 46 14.729 -7.800 -4.373 1.00 0.00 H new ATOM 0 HB1 ALA A 46 14.092 -7.556 -6.740 1.00 0.00 H new ATOM 0 HB2 ALA A 46 13.054 -6.568 -5.684 1.00 0.00 H new ATOM 0 HB3 ALA A 46 14.350 -5.798 -6.631 1.00 0.00 H new ATOM 728 N CYS A 47 17.118 -6.035 -5.846 1.00 0.00 N ATOM 729 CA CYS A 47 18.414 -6.079 -6.492 1.00 0.00 C ATOM 730 C CYS A 47 19.513 -6.390 -5.476 1.00 0.00 C ATOM 731 O CYS A 47 20.354 -7.256 -5.713 1.00 0.00 O ATOM 732 CB CYS A 47 18.686 -4.741 -7.175 1.00 0.00 C ATOM 733 SG CYS A 47 17.482 -4.221 -8.413 1.00 0.00 S ATOM 0 H CYS A 47 16.749 -5.090 -5.739 1.00 0.00 H new ATOM 0 HA CYS A 47 18.411 -6.872 -7.240 1.00 0.00 H new ATOM 0 HB2 CYS A 47 18.743 -3.970 -6.407 1.00 0.00 H new ATOM 0 HB3 CYS A 47 19.666 -4.791 -7.650 1.00 0.00 H new ATOM 0 HG CYS A 47 17.341 -2.930 -8.365 1.00 0.00 H new ATOM 738 N GLN A 48 19.495 -5.673 -4.346 1.00 0.00 N ATOM 739 CA GLN A 48 20.307 -5.911 -3.169 1.00 0.00 C ATOM 740 C GLN A 48 19.400 -6.438 -2.054 1.00 0.00 C ATOM 741 O GLN A 48 18.685 -5.638 -1.453 1.00 0.00 O ATOM 742 CB GLN A 48 20.921 -4.574 -2.743 1.00 0.00 C ATOM 743 CG GLN A 48 21.993 -4.074 -3.717 1.00 0.00 C ATOM 744 CD GLN A 48 22.506 -2.685 -3.333 1.00 0.00 C ATOM 745 OE1 GLN A 48 22.077 -2.104 -2.338 1.00 0.00 O ATOM 746 NE2 GLN A 48 23.439 -2.151 -4.121 1.00 0.00 N ATOM 0 H GLN A 48 18.877 -4.870 -4.232 1.00 0.00 H new ATOM 0 HA GLN A 48 21.094 -6.637 -3.373 1.00 0.00 H new ATOM 0 HB2 GLN A 48 20.132 -3.826 -2.664 1.00 0.00 H new ATOM 0 HB3 GLN A 48 21.360 -4.681 -1.751 1.00 0.00 H new ATOM 0 HG2 GLN A 48 22.826 -4.777 -3.733 1.00 0.00 H new ATOM 0 HG3 GLN A 48 21.582 -4.043 -4.726 1.00 0.00 H new ATOM 0 HE21 GLN A 48 23.770 -2.663 -4.938 1.00 0.00 H new ATOM 0 HE22 GLN A 48 23.822 -1.230 -3.907 1.00 0.00 H new