USER MOD reduce.3.24.130724 H: found=0, std=0, add=379, rem=0, adj=14 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= 1.11 K(o=1.4,f=-0.47) USER MOD Set 1.2: A 48 GLN : amide:sc= 0.293 K(o=1.4,f=0.37) USER MOD Set 2.1: A 18 CYS SG : rot 165:sc= 1.41 USER MOD Set 2.2: A 21 CYS SG : rot 32:sc= 0.933 USER MOD Set 2.3: A 23 LYS NZ :NH3+ -170:sc= 0.00617 (180deg=0) USER MOD Set 2.4: A 44 CYS SG : rot -30:sc= 0.985 USER MOD Set 2.5: A 47 CYS SG : rot -121:sc= 0.684 USER MOD Set 3.1: A 3 CYS SG : rot -171:sc= 0.0382 USER MOD Set 3.2: A 6 CYS SG : rot -47:sc= 0.28 USER MOD Set 3.3: A 26 HIS : no HD1:sc= 1.07 K(o=1.6,f=-3!) USER MOD Set 3.4: A 29 CYS SG : rot 128:sc= 0.231 USER MOD Single : A 1 ALA N :NH3+ -173:sc= 1.08 (180deg=1.02) USER MOD Single : A 4 LYS NZ :NH3+ -149:sc= 0 (180deg=-0.305) USER MOD Single : A 8 LYS NZ :NH3+ -107:sc= -0.163 (180deg=-1.17) USER MOD Single : A 9 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.102) USER MOD Single : A 14 LYS NZ :NH3+ -175:sc= 0.472 (180deg=0.267) USER MOD Single : A 22 ASN : amide:sc= 0.484 X(o=0.48,f=0) USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 3.514 10.677 -5.883 1.00 0.00 N ATOM 2 CA ALA A 1 2.749 9.736 -6.723 1.00 0.00 C ATOM 3 C ALA A 1 2.773 8.327 -6.124 1.00 0.00 C ATOM 4 O ALA A 1 3.269 8.134 -5.015 1.00 0.00 O ATOM 5 CB ALA A 1 3.276 9.756 -8.163 1.00 0.00 C ATOM 0 H1 ALA A 1 3.386 11.645 -6.241 1.00 0.00 H new ATOM 0 H2 ALA A 1 3.173 10.623 -4.902 1.00 0.00 H new ATOM 0 H3 ALA A 1 4.523 10.427 -5.912 1.00 0.00 H new ATOM 0 HA ALA A 1 1.707 10.056 -6.749 1.00 0.00 H new ATOM 0 HB1 ALA A 1 2.702 9.057 -8.770 1.00 0.00 H new ATOM 0 HB2 ALA A 1 3.175 10.761 -8.573 1.00 0.00 H new ATOM 0 HB3 ALA A 1 4.326 9.465 -8.170 1.00 0.00 H new ATOM 13 N ARG A 2 2.225 7.345 -6.854 1.00 0.00 N ATOM 14 CA ARG A 2 1.978 6.003 -6.347 1.00 0.00 C ATOM 15 C ARG A 2 3.297 5.223 -6.277 1.00 0.00 C ATOM 16 O ARG A 2 3.687 4.547 -7.229 1.00 0.00 O ATOM 17 CB ARG A 2 0.926 5.307 -7.227 1.00 0.00 C ATOM 18 CG ARG A 2 0.415 3.984 -6.634 1.00 0.00 C ATOM 19 CD ARG A 2 -0.567 4.175 -5.468 1.00 0.00 C ATOM 20 NE ARG A 2 -1.807 4.828 -5.907 1.00 0.00 N ATOM 21 CZ ARG A 2 -2.859 5.112 -5.119 1.00 0.00 C ATOM 22 NH1 ARG A 2 -2.851 4.812 -3.812 1.00 0.00 N ATOM 23 NH2 ARG A 2 -3.936 5.705 -5.651 1.00 0.00 N ATOM 0 H ARG A 2 1.940 7.470 -7.825 1.00 0.00 H new ATOM 0 HA ARG A 2 1.578 6.048 -5.334 1.00 0.00 H new ATOM 0 HB2 ARG A 2 0.082 5.981 -7.374 1.00 0.00 H new ATOM 0 HB3 ARG A 2 1.355 5.114 -8.210 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -0.073 3.407 -7.420 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.266 3.396 -6.290 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -0.802 3.206 -5.027 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -0.096 4.774 -4.689 1.00 0.00 H new ATOM 0 HE ARG A 2 -1.876 5.088 -6.891 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -2.036 4.360 -3.398 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -3.660 5.036 -3.232 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -3.952 5.936 -6.644 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -4.740 5.925 -5.063 1.00 0.00 H new ATOM 37 N CYS A 3 3.955 5.300 -5.116 1.00 0.00 N ATOM 38 CA CYS A 3 5.133 4.515 -4.784 1.00 0.00 C ATOM 39 C CYS A 3 4.734 3.048 -4.634 1.00 0.00 C ATOM 40 O CYS A 3 3.722 2.747 -4.010 1.00 0.00 O ATOM 41 CB CYS A 3 5.696 5.038 -3.461 1.00 0.00 C ATOM 42 SG CYS A 3 6.937 3.984 -2.665 1.00 0.00 S ATOM 0 H CYS A 3 3.670 5.929 -4.365 1.00 0.00 H new ATOM 0 HA CYS A 3 5.885 4.599 -5.569 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.138 6.019 -3.638 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.868 5.182 -2.766 1.00 0.00 H new ATOM 0 HG CYS A 3 7.187 4.434 -1.471 1.00 0.00 H new ATOM 47 N LYS A 4 5.521 2.132 -5.202 1.00 0.00 N ATOM 48 CA LYS A 4 5.158 0.727 -5.294 1.00 0.00 C ATOM 49 C LYS A 4 5.160 0.041 -3.922 1.00 0.00 C ATOM 50 O LYS A 4 4.416 -0.918 -3.726 1.00 0.00 O ATOM 51 CB LYS A 4 6.091 0.029 -6.290 1.00 0.00 C ATOM 52 CG LYS A 4 6.021 0.612 -7.711 1.00 0.00 C ATOM 53 CD LYS A 4 4.653 0.401 -8.378 1.00 0.00 C ATOM 54 CE LYS A 4 4.622 0.964 -9.804 1.00 0.00 C ATOM 55 NZ LYS A 4 4.693 2.436 -9.817 1.00 0.00 N ATOM 0 H LYS A 4 6.430 2.350 -5.611 1.00 0.00 H new ATOM 0 HA LYS A 4 4.134 0.651 -5.661 1.00 0.00 H new ATOM 0 HB2 LYS A 4 7.116 0.101 -5.927 1.00 0.00 H new ATOM 0 HB3 LYS A 4 5.840 -1.031 -6.328 1.00 0.00 H new ATOM 0 HG2 LYS A 4 6.239 1.679 -7.671 1.00 0.00 H new ATOM 0 HG3 LYS A 4 6.794 0.151 -8.326 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.421 -0.664 -8.402 1.00 0.00 H new ATOM 0 HD3 LYS A 4 3.879 0.882 -7.780 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.457 0.556 -10.373 1.00 0.00 H new ATOM 0 HE3 LYS A 4 3.708 0.641 -10.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 4.171 2.801 -10.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 4.271 2.812 -8.944 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 5.687 2.735 -9.877 1.00 0.00 H new ATOM 69 N VAL A 5 5.965 0.541 -2.975 1.00 0.00 N ATOM 70 CA VAL A 5 5.991 0.077 -1.594 1.00 0.00 C ATOM 71 C VAL A 5 4.710 0.494 -0.866 1.00 0.00 C ATOM 72 O VAL A 5 3.842 -0.342 -0.622 1.00 0.00 O ATOM 73 CB VAL A 5 7.259 0.595 -0.890 1.00 0.00 C ATOM 74 CG1 VAL A 5 7.328 0.181 0.585 1.00 0.00 C ATOM 75 CG2 VAL A 5 8.510 0.074 -1.600 1.00 0.00 C ATOM 0 H VAL A 5 6.627 1.295 -3.158 1.00 0.00 H new ATOM 0 HA VAL A 5 6.027 -1.012 -1.576 1.00 0.00 H new ATOM 0 HB VAL A 5 7.214 1.683 -0.937 1.00 0.00 H new ATOM 0 HG11 VAL A 5 8.242 0.573 1.031 1.00 0.00 H new ATOM 0 HG12 VAL A 5 6.464 0.581 1.116 1.00 0.00 H new ATOM 0 HG13 VAL A 5 7.327 -0.907 0.658 1.00 0.00 H new ATOM 0 HG21 VAL A 5 9.399 0.448 -1.092 1.00 0.00 H new ATOM 0 HG22 VAL A 5 8.512 -1.016 -1.580 1.00 0.00 H new ATOM 0 HG23 VAL A 5 8.511 0.418 -2.634 1.00 0.00 H new ATOM 85 N CYS A 6 4.594 1.779 -0.504 1.00 0.00 N ATOM 86 CA CYS A 6 3.537 2.257 0.381 1.00 0.00 C ATOM 87 C CYS A 6 2.193 2.428 -0.334 1.00 0.00 C ATOM 88 O CYS A 6 1.156 2.388 0.328 1.00 0.00 O ATOM 89 CB CYS A 6 3.967 3.537 1.111 1.00 0.00 C ATOM 90 SG CYS A 6 4.511 4.942 0.102 1.00 0.00 S ATOM 0 H CYS A 6 5.232 2.510 -0.819 1.00 0.00 H new ATOM 0 HA CYS A 6 3.377 1.482 1.131 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.130 3.870 1.725 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.779 3.278 1.791 1.00 0.00 H new ATOM 0 HG CYS A 6 5.351 4.529 -0.800 1.00 0.00 H new ATOM 95 N ARG A 7 2.207 2.615 -1.664 1.00 0.00 N ATOM 96 CA ARG A 7 1.024 2.733 -2.515 1.00 0.00 C ATOM 97 C ARG A 7 0.070 3.787 -1.960 1.00 0.00 C ATOM 98 O ARG A 7 -1.140 3.577 -1.893 1.00 0.00 O ATOM 99 CB ARG A 7 0.361 1.361 -2.711 1.00 0.00 C ATOM 100 CG ARG A 7 1.346 0.365 -3.338 1.00 0.00 C ATOM 101 CD ARG A 7 0.667 -0.965 -3.680 1.00 0.00 C ATOM 102 NE ARG A 7 -0.345 -0.814 -4.735 1.00 0.00 N ATOM 103 CZ ARG A 7 -0.087 -0.654 -6.045 1.00 0.00 C ATOM 104 NH1 ARG A 7 1.174 -0.643 -6.503 1.00 0.00 N ATOM 105 NH2 ARG A 7 -1.103 -0.505 -6.905 1.00 0.00 N ATOM 0 H ARG A 7 3.078 2.690 -2.190 1.00 0.00 H new ATOM 0 HA ARG A 7 1.324 3.076 -3.505 1.00 0.00 H new ATOM 0 HB2 ARG A 7 0.013 0.980 -1.751 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -0.516 1.464 -3.350 1.00 0.00 H new ATOM 0 HG2 ARG A 7 1.775 0.798 -4.242 1.00 0.00 H new ATOM 0 HG3 ARG A 7 2.171 0.186 -2.648 1.00 0.00 H new ATOM 0 HD2 ARG A 7 1.421 -1.684 -4.001 1.00 0.00 H new ATOM 0 HD3 ARG A 7 0.198 -1.373 -2.784 1.00 0.00 H new ATOM 0 HE ARG A 7 -1.324 -0.832 -4.450 1.00 0.00 H new ATOM 0 HH11 ARG A 7 1.953 -0.757 -5.855 1.00 0.00 H new ATOM 0 HH12 ARG A 7 1.354 -0.521 -7.500 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -2.065 -0.513 -6.565 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -0.915 -0.383 -7.900 1.00 0.00 H new ATOM 119 N LYS A 8 0.638 4.939 -1.591 1.00 0.00 N ATOM 120 CA LYS A 8 -0.029 5.979 -0.831 1.00 0.00 C ATOM 121 C LYS A 8 0.803 7.255 -0.953 1.00 0.00 C ATOM 122 O LYS A 8 1.991 7.191 -1.272 1.00 0.00 O ATOM 123 CB LYS A 8 -0.113 5.485 0.622 1.00 0.00 C ATOM 124 CG LYS A 8 -0.930 6.358 1.579 1.00 0.00 C ATOM 125 CD LYS A 8 -0.812 5.880 3.036 1.00 0.00 C ATOM 126 CE LYS A 8 -1.211 4.413 3.266 1.00 0.00 C ATOM 127 NZ LYS A 8 -0.102 3.468 3.021 1.00 0.00 N ATOM 0 H LYS A 8 1.603 5.172 -1.824 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.034 6.194 -1.193 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.541 4.483 0.620 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.900 5.398 1.015 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.590 7.391 1.507 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.977 6.346 1.277 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.217 6.018 3.367 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.437 6.515 3.664 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.563 4.294 4.291 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.046 4.162 2.612 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.272 2.956 2.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.793 3.993 2.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.045 2.788 3.806 1.00 0.00 H new ATOM 141 N LYS A 9 0.180 8.409 -0.698 1.00 0.00 N ATOM 142 CA LYS A 9 0.889 9.668 -0.561 1.00 0.00 C ATOM 143 C LYS A 9 1.702 9.625 0.734 1.00 0.00 C ATOM 144 O LYS A 9 1.127 9.604 1.822 1.00 0.00 O ATOM 145 CB LYS A 9 -0.117 10.828 -0.564 1.00 0.00 C ATOM 146 CG LYS A 9 0.583 12.180 -0.380 1.00 0.00 C ATOM 147 CD LYS A 9 -0.423 13.328 -0.526 1.00 0.00 C ATOM 148 CE LYS A 9 0.209 14.684 -0.188 1.00 0.00 C ATOM 149 NZ LYS A 9 1.346 15.006 -1.069 1.00 0.00 N ATOM 0 H LYS A 9 -0.830 8.488 -0.582 1.00 0.00 H new ATOM 0 HA LYS A 9 1.571 9.824 -1.397 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.670 10.829 -1.503 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.844 10.682 0.235 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.053 12.223 0.603 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.378 12.289 -1.118 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.805 13.349 -1.547 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.275 13.150 0.130 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.546 15.466 -0.273 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.546 14.677 0.849 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 1.600 16.008 -0.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 2.161 14.412 -0.815 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 1.081 14.825 -2.058 1.00 0.00 H new ATOM 163 N GLY A 10 3.031 9.579 0.603 1.00 0.00 N ATOM 164 CA GLY A 10 3.966 9.747 1.703 1.00 0.00 C ATOM 165 C GLY A 10 4.577 11.141 1.609 1.00 0.00 C ATOM 166 O GLY A 10 3.868 12.113 1.339 1.00 0.00 O ATOM 0 H GLY A 10 3.490 9.420 -0.294 1.00 0.00 H new ATOM 0 HA2 GLY A 10 3.455 9.621 2.657 1.00 0.00 H new ATOM 0 HA3 GLY A 10 4.746 8.987 1.656 1.00 0.00 H new ATOM 170 N GLU A 11 5.897 11.232 1.799 1.00 0.00 N ATOM 171 CA GLU A 11 6.661 12.438 1.531 1.00 0.00 C ATOM 172 C GLU A 11 6.839 12.554 0.017 1.00 0.00 C ATOM 173 O GLU A 11 7.919 12.277 -0.505 1.00 0.00 O ATOM 174 CB GLU A 11 8.019 12.402 2.249 1.00 0.00 C ATOM 175 CG GLU A 11 7.937 12.175 3.768 1.00 0.00 C ATOM 176 CD GLU A 11 7.606 10.739 4.179 1.00 0.00 C ATOM 177 OE1 GLU A 11 7.819 9.827 3.347 1.00 0.00 O ATOM 178 OE2 GLU A 11 7.134 10.577 5.325 1.00 0.00 O ATOM 0 H GLU A 11 6.464 10.459 2.147 1.00 0.00 H new ATOM 0 HA GLU A 11 6.129 13.310 1.911 1.00 0.00 H new ATOM 0 HB2 GLU A 11 8.626 11.611 1.809 1.00 0.00 H new ATOM 0 HB3 GLU A 11 8.538 13.342 2.063 1.00 0.00 H new ATOM 0 HG2 GLU A 11 8.890 12.457 4.217 1.00 0.00 H new ATOM 0 HG3 GLU A 11 7.180 12.841 4.182 1.00 0.00 H new ATOM 185 N ASP A 12 5.772 12.954 -0.687 1.00 0.00 N ATOM 186 CA ASP A 12 5.749 13.029 -2.143 1.00 0.00 C ATOM 187 C ASP A 12 6.453 14.307 -2.600 1.00 0.00 C ATOM 188 O ASP A 12 5.830 15.219 -3.141 1.00 0.00 O ATOM 189 CB ASP A 12 4.310 12.934 -2.672 1.00 0.00 C ATOM 190 CG ASP A 12 3.693 11.541 -2.549 1.00 0.00 C ATOM 191 OD1 ASP A 12 4.194 10.737 -1.734 1.00 0.00 O ATOM 192 OD2 ASP A 12 2.719 11.298 -3.294 1.00 0.00 O ATOM 0 H ASP A 12 4.894 13.236 -0.251 1.00 0.00 H new ATOM 0 HA ASP A 12 6.290 12.180 -2.560 1.00 0.00 H new ATOM 0 HB2 ASP A 12 3.687 13.645 -2.130 1.00 0.00 H new ATOM 0 HB3 ASP A 12 4.298 13.234 -3.720 1.00 0.00 H new ATOM 197 N ASP A 13 7.767 14.347 -2.358 1.00 0.00 N ATOM 198 CA ASP A 13 8.649 15.481 -2.561 1.00 0.00 C ATOM 199 C ASP A 13 9.736 15.077 -3.554 1.00 0.00 C ATOM 200 O ASP A 13 9.923 15.729 -4.580 1.00 0.00 O ATOM 201 CB ASP A 13 9.237 15.897 -1.206 1.00 0.00 C ATOM 202 CG ASP A 13 10.154 17.112 -1.320 1.00 0.00 C ATOM 203 OD1 ASP A 13 9.853 17.999 -2.148 1.00 0.00 O ATOM 204 OD2 ASP A 13 11.177 17.129 -0.598 1.00 0.00 O ATOM 0 H ASP A 13 8.265 13.535 -1.993 1.00 0.00 H new ATOM 0 HA ASP A 13 8.112 16.336 -2.972 1.00 0.00 H new ATOM 0 HB2 ASP A 13 8.425 16.121 -0.514 1.00 0.00 H new ATOM 0 HB3 ASP A 13 9.795 15.062 -0.783 1.00 0.00 H new ATOM 209 N LYS A 14 10.441 13.988 -3.228 1.00 0.00 N ATOM 210 CA LYS A 14 11.588 13.477 -3.961 1.00 0.00 C ATOM 211 C LYS A 14 11.368 11.993 -4.265 1.00 0.00 C ATOM 212 O LYS A 14 12.038 11.136 -3.690 1.00 0.00 O ATOM 213 CB LYS A 14 12.872 13.681 -3.138 1.00 0.00 C ATOM 214 CG LYS A 14 13.160 15.133 -2.738 1.00 0.00 C ATOM 215 CD LYS A 14 13.407 16.051 -3.942 1.00 0.00 C ATOM 216 CE LYS A 14 13.800 17.467 -3.501 1.00 0.00 C ATOM 217 NZ LYS A 14 12.721 18.144 -2.757 1.00 0.00 N ATOM 0 H LYS A 14 10.213 13.421 -2.412 1.00 0.00 H new ATOM 0 HA LYS A 14 11.698 14.019 -4.900 1.00 0.00 H new ATOM 0 HB2 LYS A 14 12.806 13.077 -2.233 1.00 0.00 H new ATOM 0 HB3 LYS A 14 13.718 13.303 -3.712 1.00 0.00 H new ATOM 0 HG2 LYS A 14 12.319 15.518 -2.161 1.00 0.00 H new ATOM 0 HG3 LYS A 14 14.032 15.158 -2.085 1.00 0.00 H new ATOM 0 HD2 LYS A 14 14.197 15.631 -4.565 1.00 0.00 H new ATOM 0 HD3 LYS A 14 12.508 16.097 -4.556 1.00 0.00 H new ATOM 0 HE2 LYS A 14 14.692 17.416 -2.876 1.00 0.00 H new ATOM 0 HE3 LYS A 14 14.059 18.059 -4.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 13.001 19.125 -2.555 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 11.852 18.143 -3.328 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 12.548 17.642 -1.863 1.00 0.00 H new ATOM 231 N LEU A 15 10.430 11.676 -5.166 1.00 0.00 N ATOM 232 CA LEU A 15 10.320 10.316 -5.678 1.00 0.00 C ATOM 233 C LEU A 15 11.519 10.003 -6.573 1.00 0.00 C ATOM 234 O LEU A 15 12.181 10.900 -7.094 1.00 0.00 O ATOM 235 CB LEU A 15 9.000 10.066 -6.425 1.00 0.00 C ATOM 236 CG LEU A 15 7.815 9.790 -5.485 1.00 0.00 C ATOM 237 CD1 LEU A 15 7.226 11.078 -4.905 1.00 0.00 C ATOM 238 CD2 LEU A 15 6.724 9.033 -6.251 1.00 0.00 C ATOM 0 H LEU A 15 9.750 12.334 -5.547 1.00 0.00 H new ATOM 0 HA LEU A 15 10.319 9.643 -4.821 1.00 0.00 H new ATOM 0 HB2 LEU A 15 8.770 10.933 -7.044 1.00 0.00 H new ATOM 0 HB3 LEU A 15 9.126 9.218 -7.099 1.00 0.00 H new ATOM 0 HG LEU A 15 8.185 9.191 -4.653 1.00 0.00 H new ATOM 0 HD11 LEU A 15 6.392 10.833 -4.247 1.00 0.00 H new ATOM 0 HD12 LEU A 15 7.993 11.605 -4.337 1.00 0.00 H new ATOM 0 HD13 LEU A 15 6.873 11.714 -5.717 1.00 0.00 H new ATOM 0 HD21 LEU A 15 5.883 8.836 -5.586 1.00 0.00 H new ATOM 0 HD22 LEU A 15 6.387 9.636 -7.094 1.00 0.00 H new ATOM 0 HD23 LEU A 15 7.126 8.088 -6.617 1.00 0.00 H new ATOM 250 N ILE A 16 11.785 8.707 -6.734 1.00 0.00 N ATOM 251 CA ILE A 16 12.982 8.170 -7.351 1.00 0.00 C ATOM 252 C ILE A 16 12.619 6.810 -7.949 1.00 0.00 C ATOM 253 O ILE A 16 11.976 5.996 -7.289 1.00 0.00 O ATOM 254 CB ILE A 16 14.112 8.105 -6.302 1.00 0.00 C ATOM 255 CG1 ILE A 16 15.363 7.445 -6.907 1.00 0.00 C ATOM 256 CG2 ILE A 16 13.676 7.398 -5.007 1.00 0.00 C ATOM 257 CD1 ILE A 16 16.618 7.728 -6.077 1.00 0.00 C ATOM 0 H ILE A 16 11.142 7.979 -6.423 1.00 0.00 H new ATOM 0 HA ILE A 16 13.355 8.803 -8.156 1.00 0.00 H new ATOM 0 HB ILE A 16 14.357 9.130 -6.022 1.00 0.00 H new ATOM 0 HG12 ILE A 16 15.208 6.368 -6.975 1.00 0.00 H new ATOM 0 HG13 ILE A 16 15.510 7.810 -7.923 1.00 0.00 H new ATOM 0 HG21 ILE A 16 14.509 7.380 -4.304 1.00 0.00 H new ATOM 0 HG22 ILE A 16 12.838 7.936 -4.563 1.00 0.00 H new ATOM 0 HG23 ILE A 16 13.372 6.376 -5.235 1.00 0.00 H new ATOM 0 HD11 ILE A 16 17.477 7.243 -6.540 1.00 0.00 H new ATOM 0 HD12 ILE A 16 16.789 8.804 -6.031 1.00 0.00 H new ATOM 0 HD13 ILE A 16 16.482 7.339 -5.068 1.00 0.00 H new ATOM 269 N LEU A 17 12.984 6.583 -9.216 1.00 0.00 N ATOM 270 CA LEU A 17 12.803 5.300 -9.876 1.00 0.00 C ATOM 271 C LEU A 17 14.015 4.418 -9.588 1.00 0.00 C ATOM 272 O LEU A 17 15.144 4.906 -9.572 1.00 0.00 O ATOM 273 CB LEU A 17 12.629 5.498 -11.389 1.00 0.00 C ATOM 274 CG LEU A 17 11.178 5.808 -11.797 1.00 0.00 C ATOM 275 CD1 LEU A 17 10.660 7.123 -11.201 1.00 0.00 C ATOM 276 CD2 LEU A 17 11.094 5.876 -13.326 1.00 0.00 C ATOM 0 H LEU A 17 13.415 7.292 -9.809 1.00 0.00 H new ATOM 0 HA LEU A 17 11.904 4.816 -9.494 1.00 0.00 H new ATOM 0 HB2 LEU A 17 13.274 6.312 -11.719 1.00 0.00 H new ATOM 0 HB3 LEU A 17 12.961 4.598 -11.907 1.00 0.00 H new ATOM 0 HG LEU A 17 10.550 5.009 -11.404 1.00 0.00 H new ATOM 0 HD11 LEU A 17 9.632 7.289 -11.523 1.00 0.00 H new ATOM 0 HD12 LEU A 17 10.695 7.068 -10.113 1.00 0.00 H new ATOM 0 HD13 LEU A 17 11.285 7.948 -11.543 1.00 0.00 H new ATOM 0 HD21 LEU A 17 10.069 6.095 -13.625 1.00 0.00 H new ATOM 0 HD22 LEU A 17 11.755 6.662 -13.692 1.00 0.00 H new ATOM 0 HD23 LEU A 17 11.399 4.919 -13.750 1.00 0.00 H new ATOM 288 N CYS A 18 13.781 3.119 -9.367 1.00 0.00 N ATOM 289 CA CYS A 18 14.859 2.146 -9.303 1.00 0.00 C ATOM 290 C CYS A 18 15.458 1.954 -10.698 1.00 0.00 C ATOM 291 O CYS A 18 14.717 1.756 -11.657 1.00 0.00 O ATOM 292 CB CYS A 18 14.358 0.822 -8.721 1.00 0.00 C ATOM 293 SG CYS A 18 15.580 -0.512 -8.804 1.00 0.00 S ATOM 0 H CYS A 18 12.850 2.725 -9.230 1.00 0.00 H new ATOM 0 HA CYS A 18 15.640 2.516 -8.639 1.00 0.00 H new ATOM 0 HB2 CYS A 18 14.071 0.977 -7.681 1.00 0.00 H new ATOM 0 HB3 CYS A 18 13.460 0.515 -9.257 1.00 0.00 H new ATOM 0 HG CYS A 18 15.219 -1.481 -8.016 1.00 0.00 H new ATOM 298 N ASP A 19 16.791 2.011 -10.812 1.00 0.00 N ATOM 299 CA ASP A 19 17.477 2.005 -12.101 1.00 0.00 C ATOM 300 C ASP A 19 17.223 0.689 -12.834 1.00 0.00 C ATOM 301 O ASP A 19 16.842 0.681 -14.003 1.00 0.00 O ATOM 302 CB ASP A 19 18.991 2.195 -11.908 1.00 0.00 C ATOM 303 CG ASP A 19 19.393 3.591 -11.438 1.00 0.00 C ATOM 304 OD1 ASP A 19 18.693 4.555 -11.815 1.00 0.00 O ATOM 305 OD2 ASP A 19 20.414 3.670 -10.721 1.00 0.00 O ATOM 0 H ASP A 19 17.420 2.062 -10.011 1.00 0.00 H new ATOM 0 HA ASP A 19 17.085 2.830 -12.695 1.00 0.00 H new ATOM 0 HB2 ASP A 19 19.348 1.463 -11.183 1.00 0.00 H new ATOM 0 HB3 ASP A 19 19.495 1.982 -12.851 1.00 0.00 H new ATOM 310 N GLU A 20 17.434 -0.419 -12.120 1.00 0.00 N ATOM 311 CA GLU A 20 17.470 -1.760 -12.675 1.00 0.00 C ATOM 312 C GLU A 20 16.099 -2.212 -13.189 1.00 0.00 C ATOM 313 O GLU A 20 15.998 -2.684 -14.320 1.00 0.00 O ATOM 314 CB GLU A 20 18.018 -2.703 -11.599 1.00 0.00 C ATOM 315 CG GLU A 20 18.295 -4.105 -12.151 1.00 0.00 C ATOM 316 CD GLU A 20 18.876 -5.019 -11.078 1.00 0.00 C ATOM 317 OE1 GLU A 20 19.776 -4.547 -10.350 1.00 0.00 O ATOM 318 OE2 GLU A 20 18.404 -6.174 -10.999 1.00 0.00 O ATOM 0 H GLU A 20 17.588 -0.400 -11.112 1.00 0.00 H new ATOM 0 HA GLU A 20 18.124 -1.775 -13.547 1.00 0.00 H new ATOM 0 HB2 GLU A 20 18.938 -2.287 -11.187 1.00 0.00 H new ATOM 0 HB3 GLU A 20 17.304 -2.771 -10.779 1.00 0.00 H new ATOM 0 HG2 GLU A 20 17.371 -4.535 -12.537 1.00 0.00 H new ATOM 0 HG3 GLU A 20 18.989 -4.038 -12.989 1.00 0.00 H new ATOM 325 N CYS A 21 15.059 -2.075 -12.355 1.00 0.00 N ATOM 326 CA CYS A 21 13.735 -2.654 -12.586 1.00 0.00 C ATOM 327 C CYS A 21 12.617 -1.609 -12.730 1.00 0.00 C ATOM 328 O CYS A 21 11.460 -1.994 -12.885 1.00 0.00 O ATOM 329 CB CYS A 21 13.431 -3.752 -11.543 1.00 0.00 C ATOM 330 SG CYS A 21 14.414 -3.747 -10.016 1.00 0.00 S ATOM 0 H CYS A 21 15.119 -1.547 -11.484 1.00 0.00 H new ATOM 0 HA CYS A 21 13.761 -3.136 -13.563 1.00 0.00 H new ATOM 0 HB2 CYS A 21 12.379 -3.673 -11.267 1.00 0.00 H new ATOM 0 HB3 CYS A 21 13.562 -4.721 -12.025 1.00 0.00 H new ATOM 0 HG CYS A 21 14.734 -2.525 -9.710 1.00 0.00 H new ATOM 335 N ASN A 22 12.945 -0.307 -12.720 1.00 0.00 N ATOM 336 CA ASN A 22 12.026 0.777 -13.067 1.00 0.00 C ATOM 337 C ASN A 22 10.740 0.717 -12.235 1.00 0.00 C ATOM 338 O ASN A 22 9.643 0.558 -12.770 1.00 0.00 O ATOM 339 CB ASN A 22 11.786 0.785 -14.586 1.00 0.00 C ATOM 340 CG ASN A 22 11.241 2.124 -15.087 1.00 0.00 C ATOM 341 OD1 ASN A 22 11.975 2.906 -15.688 1.00 0.00 O ATOM 342 ND2 ASN A 22 9.954 2.391 -14.864 1.00 0.00 N ATOM 0 H ASN A 22 13.876 0.023 -12.465 1.00 0.00 H new ATOM 0 HA ASN A 22 12.479 1.734 -12.810 1.00 0.00 H new ATOM 0 HB2 ASN A 22 12.721 0.562 -15.099 1.00 0.00 H new ATOM 0 HB3 ASN A 22 11.084 -0.008 -14.844 1.00 0.00 H new ATOM 0 HD21 ASN A 22 9.550 3.267 -15.196 1.00 0.00 H new ATOM 0 HD22 ASN A 22 9.373 1.719 -14.362 1.00 0.00 H new ATOM 349 N LYS A 23 10.887 0.839 -10.912 1.00 0.00 N ATOM 350 CA LYS A 23 9.797 0.920 -9.961 1.00 0.00 C ATOM 351 C LYS A 23 9.864 2.275 -9.263 1.00 0.00 C ATOM 352 O LYS A 23 10.916 2.643 -8.743 1.00 0.00 O ATOM 353 CB LYS A 23 9.952 -0.220 -8.953 1.00 0.00 C ATOM 354 CG LYS A 23 9.681 -1.580 -9.613 1.00 0.00 C ATOM 355 CD LYS A 23 9.619 -2.725 -8.595 1.00 0.00 C ATOM 356 CE LYS A 23 10.980 -3.005 -7.952 1.00 0.00 C ATOM 357 NZ LYS A 23 10.927 -4.181 -7.065 1.00 0.00 N ATOM 0 H LYS A 23 11.804 0.885 -10.468 1.00 0.00 H new ATOM 0 HA LYS A 23 8.831 0.826 -10.456 1.00 0.00 H new ATOM 0 HB2 LYS A 23 10.960 -0.208 -8.537 1.00 0.00 H new ATOM 0 HB3 LYS A 23 9.263 -0.071 -8.122 1.00 0.00 H new ATOM 0 HG2 LYS A 23 8.740 -1.533 -10.160 1.00 0.00 H new ATOM 0 HG3 LYS A 23 10.464 -1.789 -10.342 1.00 0.00 H new ATOM 0 HD2 LYS A 23 8.896 -2.478 -7.817 1.00 0.00 H new ATOM 0 HD3 LYS A 23 9.260 -3.628 -9.089 1.00 0.00 H new ATOM 0 HE2 LYS A 23 11.725 -3.169 -8.731 1.00 0.00 H new ATOM 0 HE3 LYS A 23 11.301 -2.133 -7.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 11.809 -4.243 -6.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 10.122 -4.088 -6.413 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 10.812 -5.042 -7.637 1.00 0.00 H new ATOM 371 N ALA A 24 8.741 3.007 -9.244 1.00 0.00 N ATOM 372 CA ALA A 24 8.629 4.283 -8.552 1.00 0.00 C ATOM 373 C ALA A 24 8.660 4.066 -7.039 1.00 0.00 C ATOM 374 O ALA A 24 7.925 3.230 -6.514 1.00 0.00 O ATOM 375 CB ALA A 24 7.342 5.000 -8.967 1.00 0.00 C ATOM 0 H ALA A 24 7.882 2.721 -9.715 1.00 0.00 H new ATOM 0 HA ALA A 24 9.477 4.910 -8.829 1.00 0.00 H new ATOM 0 HB1 ALA A 24 7.271 5.953 -8.442 1.00 0.00 H new ATOM 0 HB2 ALA A 24 7.355 5.178 -10.042 1.00 0.00 H new ATOM 0 HB3 ALA A 24 6.482 4.380 -8.713 1.00 0.00 H new ATOM 381 N PHE A 25 9.520 4.820 -6.353 1.00 0.00 N ATOM 382 CA PHE A 25 9.865 4.638 -4.953 1.00 0.00 C ATOM 383 C PHE A 25 10.099 6.011 -4.315 1.00 0.00 C ATOM 384 O PHE A 25 10.206 7.014 -5.019 1.00 0.00 O ATOM 385 CB PHE A 25 11.141 3.782 -4.857 1.00 0.00 C ATOM 386 CG PHE A 25 10.937 2.318 -4.506 1.00 0.00 C ATOM 387 CD1 PHE A 25 10.472 1.408 -5.473 1.00 0.00 C ATOM 388 CD2 PHE A 25 11.356 1.838 -3.251 1.00 0.00 C ATOM 389 CE1 PHE A 25 10.428 0.033 -5.187 1.00 0.00 C ATOM 390 CE2 PHE A 25 11.381 0.458 -2.992 1.00 0.00 C ATOM 391 CZ PHE A 25 10.907 -0.447 -3.957 1.00 0.00 C ATOM 0 H PHE A 25 10.012 5.605 -6.780 1.00 0.00 H new ATOM 0 HA PHE A 25 9.056 4.132 -4.426 1.00 0.00 H new ATOM 0 HB2 PHE A 25 11.664 3.837 -5.812 1.00 0.00 H new ATOM 0 HB3 PHE A 25 11.797 4.226 -4.109 1.00 0.00 H new ATOM 0 HD1 PHE A 25 10.148 1.768 -6.438 1.00 0.00 H new ATOM 0 HD2 PHE A 25 11.660 2.534 -2.483 1.00 0.00 H new ATOM 0 HE1 PHE A 25 10.025 -0.656 -5.914 1.00 0.00 H new ATOM 0 HE2 PHE A 25 11.765 0.092 -2.051 1.00 0.00 H new ATOM 0 HZ PHE A 25 10.911 -1.508 -3.754 1.00 0.00 H new ATOM 401 N HIS A 26 10.149 6.050 -2.979 1.00 0.00 N ATOM 402 CA HIS A 26 10.601 7.203 -2.207 1.00 0.00 C ATOM 403 C HIS A 26 12.015 6.901 -1.708 1.00 0.00 C ATOM 404 O HIS A 26 12.413 5.741 -1.621 1.00 0.00 O ATOM 405 CB HIS A 26 9.686 7.467 -1.004 1.00 0.00 C ATOM 406 CG HIS A 26 8.288 7.923 -1.331 1.00 0.00 C ATOM 407 ND1 HIS A 26 7.137 7.145 -1.197 1.00 0.00 N ATOM 408 CD2 HIS A 26 7.935 9.199 -1.668 1.00 0.00 C ATOM 409 CE1 HIS A 26 6.115 7.974 -1.459 1.00 0.00 C ATOM 410 NE2 HIS A 26 6.561 9.209 -1.741 1.00 0.00 N ATOM 0 H HIS A 26 9.869 5.261 -2.396 1.00 0.00 H new ATOM 0 HA HIS A 26 10.581 8.090 -2.840 1.00 0.00 H new ATOM 0 HB2 HIS A 26 9.621 6.553 -0.414 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.156 8.221 -0.373 1.00 0.00 H new ATOM 0 HD2 HIS A 26 8.600 10.032 -1.842 1.00 0.00 H new ATOM 0 HE1 HIS A 26 5.074 7.687 -1.445 1.00 0.00 H new ATOM 0 HE2 HIS A 26 5.981 10.016 -1.970 1.00 0.00 H new ATOM 418 N LEU A 27 12.757 7.954 -1.345 1.00 0.00 N ATOM 419 CA LEU A 27 14.039 7.859 -0.652 1.00 0.00 C ATOM 420 C LEU A 27 13.931 6.924 0.555 1.00 0.00 C ATOM 421 O LEU A 27 14.716 5.990 0.706 1.00 0.00 O ATOM 422 CB LEU A 27 14.494 9.260 -0.212 1.00 0.00 C ATOM 423 CG LEU A 27 14.555 10.284 -1.358 1.00 0.00 C ATOM 424 CD1 LEU A 27 14.950 11.655 -0.809 1.00 0.00 C ATOM 425 CD2 LEU A 27 15.553 9.862 -2.438 1.00 0.00 C ATOM 0 H LEU A 27 12.473 8.916 -1.531 1.00 0.00 H new ATOM 0 HA LEU A 27 14.781 7.444 -1.334 1.00 0.00 H new ATOM 0 HB2 LEU A 27 13.813 9.628 0.555 1.00 0.00 H new ATOM 0 HB3 LEU A 27 15.480 9.184 0.247 1.00 0.00 H new ATOM 0 HG LEU A 27 13.565 10.335 -1.811 1.00 0.00 H new ATOM 0 HD11 LEU A 27 14.991 12.376 -1.626 1.00 0.00 H new ATOM 0 HD12 LEU A 27 14.212 11.980 -0.076 1.00 0.00 H new ATOM 0 HD13 LEU A 27 15.929 11.588 -0.334 1.00 0.00 H new ATOM 0 HD21 LEU A 27 15.569 10.610 -3.231 1.00 0.00 H new ATOM 0 HD22 LEU A 27 16.548 9.776 -2.001 1.00 0.00 H new ATOM 0 HD23 LEU A 27 15.255 8.899 -2.853 1.00 0.00 H new ATOM 437 N PHE A 28 12.917 7.169 1.388 1.00 0.00 N ATOM 438 CA PHE A 28 12.687 6.468 2.640 1.00 0.00 C ATOM 439 C PHE A 28 12.291 5.014 2.374 1.00 0.00 C ATOM 440 O PHE A 28 12.804 4.104 3.023 1.00 0.00 O ATOM 441 CB PHE A 28 11.610 7.214 3.441 1.00 0.00 C ATOM 442 CG PHE A 28 11.826 8.717 3.502 1.00 0.00 C ATOM 443 CD1 PHE A 28 12.849 9.246 4.311 1.00 0.00 C ATOM 444 CD2 PHE A 28 11.128 9.565 2.619 1.00 0.00 C ATOM 445 CE1 PHE A 28 13.161 10.616 4.247 1.00 0.00 C ATOM 446 CE2 PHE A 28 11.477 10.923 2.519 1.00 0.00 C ATOM 447 CZ PHE A 28 12.490 11.449 3.337 1.00 0.00 C ATOM 0 H PHE A 28 12.215 7.884 1.198 1.00 0.00 H new ATOM 0 HA PHE A 28 13.605 6.447 3.228 1.00 0.00 H new ATOM 0 HB2 PHE A 28 10.635 7.014 2.997 1.00 0.00 H new ATOM 0 HB3 PHE A 28 11.585 6.818 4.456 1.00 0.00 H new ATOM 0 HD1 PHE A 28 13.395 8.599 4.982 1.00 0.00 H new ATOM 0 HD2 PHE A 28 10.323 9.170 2.017 1.00 0.00 H new ATOM 0 HE1 PHE A 28 13.918 11.028 4.898 1.00 0.00 H new ATOM 0 HE2 PHE A 28 10.966 11.562 1.813 1.00 0.00 H new ATOM 0 HZ PHE A 28 12.753 12.494 3.266 1.00 0.00 H new ATOM 457 N CYS A 29 11.383 4.801 1.411 1.00 0.00 N ATOM 458 CA CYS A 29 10.855 3.484 1.072 1.00 0.00 C ATOM 459 C CYS A 29 11.920 2.584 0.440 1.00 0.00 C ATOM 460 O CYS A 29 11.823 1.365 0.571 1.00 0.00 O ATOM 461 CB CYS A 29 9.642 3.617 0.145 1.00 0.00 C ATOM 462 SG CYS A 29 8.224 4.508 0.840 1.00 0.00 S ATOM 0 H CYS A 29 10.993 5.552 0.842 1.00 0.00 H new ATOM 0 HA CYS A 29 10.540 3.009 2.001 1.00 0.00 H new ATOM 0 HB2 CYS A 29 9.957 4.125 -0.767 1.00 0.00 H new ATOM 0 HB3 CYS A 29 9.315 2.618 -0.143 1.00 0.00 H new ATOM 0 HG CYS A 29 7.865 5.456 0.025 1.00 0.00 H new ATOM 467 N LEU A 30 12.924 3.157 -0.244 1.00 0.00 N ATOM 468 CA LEU A 30 14.088 2.394 -0.681 1.00 0.00 C ATOM 469 C LEU A 30 14.787 1.798 0.536 1.00 0.00 C ATOM 470 O LEU A 30 14.795 0.581 0.707 1.00 0.00 O ATOM 471 CB LEU A 30 15.070 3.255 -1.496 1.00 0.00 C ATOM 472 CG LEU A 30 14.632 3.564 -2.932 1.00 0.00 C ATOM 473 CD1 LEU A 30 15.515 4.683 -3.495 1.00 0.00 C ATOM 474 CD2 LEU A 30 14.751 2.344 -3.856 1.00 0.00 C ATOM 0 H LEU A 30 12.946 4.144 -0.502 1.00 0.00 H new ATOM 0 HA LEU A 30 13.743 1.595 -1.338 1.00 0.00 H new ATOM 0 HB2 LEU A 30 15.225 4.197 -0.970 1.00 0.00 H new ATOM 0 HB3 LEU A 30 16.033 2.746 -1.529 1.00 0.00 H new ATOM 0 HG LEU A 30 13.584 3.861 -2.896 1.00 0.00 H new ATOM 0 HD11 LEU A 30 15.209 4.908 -4.517 1.00 0.00 H new ATOM 0 HD12 LEU A 30 15.408 5.576 -2.879 1.00 0.00 H new ATOM 0 HD13 LEU A 30 16.557 4.362 -3.490 1.00 0.00 H new ATOM 0 HD21 LEU A 30 14.429 2.616 -4.861 1.00 0.00 H new ATOM 0 HD22 LEU A 30 15.788 2.010 -3.886 1.00 0.00 H new ATOM 0 HD23 LEU A 30 14.121 1.539 -3.478 1.00 0.00 H new ATOM 486 N ARG A 31 15.391 2.659 1.360 1.00 0.00 N ATOM 487 CA ARG A 31 16.285 2.251 2.438 1.00 0.00 C ATOM 488 C ARG A 31 16.126 3.220 3.612 1.00 0.00 C ATOM 489 O ARG A 31 16.051 4.428 3.390 1.00 0.00 O ATOM 490 CB ARG A 31 17.737 2.230 1.928 1.00 0.00 C ATOM 491 CG ARG A 31 17.895 1.252 0.758 1.00 0.00 C ATOM 492 CD ARG A 31 19.328 1.144 0.235 1.00 0.00 C ATOM 493 NE ARG A 31 19.356 0.275 -0.949 1.00 0.00 N ATOM 494 CZ ARG A 31 19.165 -1.055 -0.935 1.00 0.00 C ATOM 495 NH1 ARG A 31 19.152 -1.744 0.215 1.00 0.00 N ATOM 496 NH2 ARG A 31 18.970 -1.696 -2.091 1.00 0.00 N ATOM 0 H ARG A 31 15.269 3.669 1.293 1.00 0.00 H new ATOM 0 HA ARG A 31 16.032 1.246 2.777 1.00 0.00 H new ATOM 0 HB2 ARG A 31 18.029 3.231 1.612 1.00 0.00 H new ATOM 0 HB3 ARG A 31 18.407 1.944 2.739 1.00 0.00 H new ATOM 0 HG2 ARG A 31 17.558 0.265 1.073 1.00 0.00 H new ATOM 0 HG3 ARG A 31 17.243 1.566 -0.057 1.00 0.00 H new ATOM 0 HD2 ARG A 31 19.709 2.133 -0.018 1.00 0.00 H new ATOM 0 HD3 ARG A 31 19.979 0.741 1.010 1.00 0.00 H new ATOM 0 HE ARG A 31 19.534 0.715 -1.852 1.00 0.00 H new ATOM 0 HH11 ARG A 31 19.289 -1.259 1.102 1.00 0.00 H new ATOM 0 HH12 ARG A 31 19.005 -2.753 0.203 1.00 0.00 H new ATOM 0 HH21 ARG A 31 18.968 -1.176 -2.968 1.00 0.00 H new ATOM 0 HH22 ARG A 31 18.824 -2.705 -2.096 1.00 0.00 H new ATOM 510 N PRO A 32 16.073 2.721 4.859 1.00 0.00 N ATOM 511 CA PRO A 32 15.720 3.520 6.024 1.00 0.00 C ATOM 512 C PRO A 32 16.769 4.607 6.284 1.00 0.00 C ATOM 513 O PRO A 32 16.415 5.742 6.594 1.00 0.00 O ATOM 514 CB PRO A 32 15.626 2.526 7.184 1.00 0.00 C ATOM 515 CG PRO A 32 16.587 1.408 6.781 1.00 0.00 C ATOM 516 CD PRO A 32 16.456 1.374 5.257 1.00 0.00 C ATOM 0 HA PRO A 32 14.779 4.052 5.885 1.00 0.00 H new ATOM 0 HB2 PRO A 32 15.918 2.984 8.129 1.00 0.00 H new ATOM 0 HB3 PRO A 32 14.609 2.154 7.311 1.00 0.00 H new ATOM 0 HG2 PRO A 32 17.609 1.622 7.094 1.00 0.00 H new ATOM 0 HG3 PRO A 32 16.309 0.455 7.231 1.00 0.00 H new ATOM 0 HD2 PRO A 32 17.397 1.082 4.791 1.00 0.00 H new ATOM 0 HD3 PRO A 32 15.706 0.647 4.946 1.00 0.00 H new ATOM 524 N ALA A 33 18.053 4.260 6.131 1.00 0.00 N ATOM 525 CA ALA A 33 19.170 5.187 6.243 1.00 0.00 C ATOM 526 C ALA A 33 19.157 6.257 5.147 1.00 0.00 C ATOM 527 O ALA A 33 19.715 7.335 5.347 1.00 0.00 O ATOM 528 CB ALA A 33 20.481 4.397 6.204 1.00 0.00 C ATOM 0 H ALA A 33 18.343 3.305 5.922 1.00 0.00 H new ATOM 0 HA ALA A 33 19.077 5.714 7.192 1.00 0.00 H new ATOM 0 HB1 ALA A 33 21.323 5.085 6.287 1.00 0.00 H new ATOM 0 HB2 ALA A 33 20.505 3.691 7.034 1.00 0.00 H new ATOM 0 HB3 ALA A 33 20.550 3.852 5.262 1.00 0.00 H new ATOM 534 N LEU A 34 18.556 5.962 3.986 1.00 0.00 N ATOM 535 CA LEU A 34 18.551 6.858 2.838 1.00 0.00 C ATOM 536 C LEU A 34 17.440 7.891 3.019 1.00 0.00 C ATOM 537 O LEU A 34 16.375 7.798 2.413 1.00 0.00 O ATOM 538 CB LEU A 34 18.404 6.035 1.550 1.00 0.00 C ATOM 539 CG LEU A 34 18.530 6.857 0.257 1.00 0.00 C ATOM 540 CD1 LEU A 34 19.940 7.435 0.088 1.00 0.00 C ATOM 541 CD2 LEU A 34 18.199 5.947 -0.929 1.00 0.00 C ATOM 0 H LEU A 34 18.058 5.087 3.823 1.00 0.00 H new ATOM 0 HA LEU A 34 19.492 7.403 2.760 1.00 0.00 H new ATOM 0 HB2 LEU A 34 19.162 5.252 1.544 1.00 0.00 H new ATOM 0 HB3 LEU A 34 17.433 5.539 1.558 1.00 0.00 H new ATOM 0 HG LEU A 34 17.836 7.696 0.306 1.00 0.00 H new ATOM 0 HD11 LEU A 34 19.989 8.009 -0.837 1.00 0.00 H new ATOM 0 HD12 LEU A 34 20.170 8.086 0.932 1.00 0.00 H new ATOM 0 HD13 LEU A 34 20.664 6.622 0.049 1.00 0.00 H new ATOM 0 HD21 LEU A 34 18.283 6.513 -1.857 1.00 0.00 H new ATOM 0 HD22 LEU A 34 18.896 5.109 -0.951 1.00 0.00 H new ATOM 0 HD23 LEU A 34 17.182 5.570 -0.825 1.00 0.00 H new ATOM 553 N TYR A 35 17.707 8.889 3.866 1.00 0.00 N ATOM 554 CA TYR A 35 16.863 10.064 4.014 1.00 0.00 C ATOM 555 C TYR A 35 16.981 10.976 2.793 1.00 0.00 C ATOM 556 O TYR A 35 15.975 11.490 2.306 1.00 0.00 O ATOM 557 CB TYR A 35 17.229 10.801 5.307 1.00 0.00 C ATOM 558 CG TYR A 35 17.208 9.914 6.539 1.00 0.00 C ATOM 559 CD1 TYR A 35 15.986 9.412 7.022 1.00 0.00 C ATOM 560 CD2 TYR A 35 18.415 9.491 7.125 1.00 0.00 C ATOM 561 CE1 TYR A 35 15.971 8.477 8.072 1.00 0.00 C ATOM 562 CE2 TYR A 35 18.401 8.549 8.168 1.00 0.00 C ATOM 563 CZ TYR A 35 17.180 8.028 8.629 1.00 0.00 C ATOM 564 OH TYR A 35 17.172 7.079 9.609 1.00 0.00 O ATOM 0 H TYR A 35 18.527 8.898 4.473 1.00 0.00 H new ATOM 0 HA TYR A 35 15.821 9.751 4.080 1.00 0.00 H new ATOM 0 HB2 TYR A 35 18.223 11.235 5.199 1.00 0.00 H new ATOM 0 HB3 TYR A 35 16.534 11.628 5.453 1.00 0.00 H new ATOM 0 HD1 TYR A 35 15.056 9.746 6.585 1.00 0.00 H new ATOM 0 HD2 TYR A 35 19.354 9.891 6.773 1.00 0.00 H new ATOM 0 HE1 TYR A 35 15.031 8.104 8.450 1.00 0.00 H new ATOM 0 HE2 TYR A 35 19.329 8.225 8.615 1.00 0.00 H new ATOM 0 HH TYR A 35 18.093 6.882 9.881 1.00 0.00 H new ATOM 574 N GLU A 36 18.214 11.159 2.304 1.00 0.00 N ATOM 575 CA GLU A 36 18.567 12.145 1.291 1.00 0.00 C ATOM 576 C GLU A 36 18.596 11.517 -0.105 1.00 0.00 C ATOM 577 O GLU A 36 18.542 10.296 -0.250 1.00 0.00 O ATOM 578 CB GLU A 36 19.932 12.764 1.634 1.00 0.00 C ATOM 579 CG GLU A 36 19.997 13.314 3.066 1.00 0.00 C ATOM 580 CD GLU A 36 18.860 14.289 3.364 1.00 0.00 C ATOM 581 OE1 GLU A 36 18.839 15.352 2.709 1.00 0.00 O ATOM 582 OE2 GLU A 36 18.029 13.947 4.232 1.00 0.00 O ATOM 0 H GLU A 36 19.012 10.606 2.615 1.00 0.00 H new ATOM 0 HA GLU A 36 17.808 12.927 1.284 1.00 0.00 H new ATOM 0 HB2 GLU A 36 20.709 12.011 1.504 1.00 0.00 H new ATOM 0 HB3 GLU A 36 20.147 13.569 0.931 1.00 0.00 H new ATOM 0 HG2 GLU A 36 19.957 12.486 3.773 1.00 0.00 H new ATOM 0 HG3 GLU A 36 20.952 13.816 3.217 1.00 0.00 H new ATOM 589 N VAL A 37 18.674 12.368 -1.135 1.00 0.00 N ATOM 590 CA VAL A 37 18.771 11.966 -2.534 1.00 0.00 C ATOM 591 C VAL A 37 20.110 11.252 -2.775 1.00 0.00 C ATOM 592 O VAL A 37 21.138 11.733 -2.298 1.00 0.00 O ATOM 593 CB VAL A 37 18.619 13.206 -3.433 1.00 0.00 C ATOM 594 CG1 VAL A 37 18.847 12.869 -4.913 1.00 0.00 C ATOM 595 CG2 VAL A 37 17.221 13.824 -3.282 1.00 0.00 C ATOM 0 H VAL A 37 18.671 13.380 -1.010 1.00 0.00 H new ATOM 0 HA VAL A 37 17.971 11.268 -2.781 1.00 0.00 H new ATOM 0 HB VAL A 37 19.378 13.919 -3.110 1.00 0.00 H new ATOM 0 HG11 VAL A 37 18.731 13.771 -5.514 1.00 0.00 H new ATOM 0 HG12 VAL A 37 19.854 12.473 -5.045 1.00 0.00 H new ATOM 0 HG13 VAL A 37 18.119 12.124 -5.233 1.00 0.00 H new ATOM 0 HG21 VAL A 37 17.138 14.699 -3.927 1.00 0.00 H new ATOM 0 HG22 VAL A 37 16.466 13.091 -3.566 1.00 0.00 H new ATOM 0 HG23 VAL A 37 17.065 14.122 -2.245 1.00 0.00 H new ATOM 605 N PRO A 38 20.117 10.113 -3.491 1.00 0.00 N ATOM 606 CA PRO A 38 21.341 9.478 -3.965 1.00 0.00 C ATOM 607 C PRO A 38 21.668 9.927 -5.391 1.00 0.00 C ATOM 608 O PRO A 38 20.775 10.299 -6.152 1.00 0.00 O ATOM 609 CB PRO A 38 21.054 7.975 -3.940 1.00 0.00 C ATOM 610 CG PRO A 38 19.561 7.925 -4.250 1.00 0.00 C ATOM 611 CD PRO A 38 19.018 9.161 -3.536 1.00 0.00 C ATOM 0 HA PRO A 38 22.196 9.744 -3.344 1.00 0.00 H new ATOM 0 HB2 PRO A 38 21.642 7.436 -4.683 1.00 0.00 H new ATOM 0 HB3 PRO A 38 21.283 7.533 -2.970 1.00 0.00 H new ATOM 0 HG2 PRO A 38 19.370 7.963 -5.323 1.00 0.00 H new ATOM 0 HG3 PRO A 38 19.102 7.010 -3.877 1.00 0.00 H new ATOM 0 HD2 PRO A 38 18.164 9.576 -4.070 1.00 0.00 H new ATOM 0 HD3 PRO A 38 18.676 8.912 -2.531 1.00 0.00 H new ATOM 619 N ASP A 39 22.951 9.836 -5.758 1.00 0.00 N ATOM 620 CA ASP A 39 23.434 10.009 -7.121 1.00 0.00 C ATOM 621 C ASP A 39 24.417 8.878 -7.427 1.00 0.00 C ATOM 622 O ASP A 39 25.631 9.079 -7.430 1.00 0.00 O ATOM 623 CB ASP A 39 24.072 11.397 -7.275 1.00 0.00 C ATOM 624 CG ASP A 39 23.039 12.510 -7.120 1.00 0.00 C ATOM 625 OD1 ASP A 39 22.337 12.777 -8.119 1.00 0.00 O ATOM 626 OD2 ASP A 39 22.966 13.072 -6.004 1.00 0.00 O ATOM 0 H ASP A 39 23.697 9.634 -5.093 1.00 0.00 H new ATOM 0 HA ASP A 39 22.614 9.957 -7.838 1.00 0.00 H new ATOM 0 HB2 ASP A 39 24.857 11.522 -6.529 1.00 0.00 H new ATOM 0 HB3 ASP A 39 24.546 11.474 -8.253 1.00 0.00 H new ATOM 631 N GLY A 40 23.878 7.677 -7.661 1.00 0.00 N ATOM 632 CA GLY A 40 24.653 6.463 -7.858 1.00 0.00 C ATOM 633 C GLY A 40 23.733 5.327 -8.304 1.00 0.00 C ATOM 634 O GLY A 40 22.761 5.566 -9.019 1.00 0.00 O ATOM 0 H GLY A 40 22.871 7.526 -7.719 1.00 0.00 H new ATOM 0 HA2 GLY A 40 25.426 6.632 -8.607 1.00 0.00 H new ATOM 0 HA3 GLY A 40 25.160 6.190 -6.932 1.00 0.00 H new ATOM 638 N GLU A 41 24.038 4.099 -7.870 1.00 0.00 N ATOM 639 CA GLU A 41 23.244 2.914 -8.164 1.00 0.00 C ATOM 640 C GLU A 41 21.949 2.946 -7.348 1.00 0.00 C ATOM 641 O GLU A 41 21.938 2.541 -6.186 1.00 0.00 O ATOM 642 CB GLU A 41 24.060 1.653 -7.845 1.00 0.00 C ATOM 643 CG GLU A 41 25.315 1.543 -8.716 1.00 0.00 C ATOM 644 CD GLU A 41 26.068 0.249 -8.424 1.00 0.00 C ATOM 645 OE1 GLU A 41 26.625 0.158 -7.308 1.00 0.00 O ATOM 646 OE2 GLU A 41 26.072 -0.625 -9.318 1.00 0.00 O ATOM 0 H GLU A 41 24.858 3.904 -7.296 1.00 0.00 H new ATOM 0 HA GLU A 41 22.985 2.899 -9.223 1.00 0.00 H new ATOM 0 HB2 GLU A 41 24.349 1.665 -6.794 1.00 0.00 H new ATOM 0 HB3 GLU A 41 23.437 0.771 -7.995 1.00 0.00 H new ATOM 0 HG2 GLU A 41 25.036 1.576 -9.769 1.00 0.00 H new ATOM 0 HG3 GLU A 41 25.967 2.397 -8.532 1.00 0.00 H new ATOM 653 N TRP A 42 20.857 3.422 -7.957 1.00 0.00 N ATOM 654 CA TRP A 42 19.548 3.482 -7.325 1.00 0.00 C ATOM 655 C TRP A 42 18.884 2.109 -7.418 1.00 0.00 C ATOM 656 O TRP A 42 17.908 1.935 -8.141 1.00 0.00 O ATOM 657 CB TRP A 42 18.689 4.572 -7.989 1.00 0.00 C ATOM 658 CG TRP A 42 19.284 5.944 -8.111 1.00 0.00 C ATOM 659 CD1 TRP A 42 20.282 6.452 -7.354 1.00 0.00 C ATOM 660 CD2 TRP A 42 18.886 7.020 -9.016 1.00 0.00 C ATOM 661 NE1 TRP A 42 20.520 7.759 -7.718 1.00 0.00 N ATOM 662 CE2 TRP A 42 19.687 8.165 -8.736 1.00 0.00 C ATOM 663 CE3 TRP A 42 17.911 7.156 -10.028 1.00 0.00 C ATOM 664 CZ2 TRP A 42 19.533 9.380 -9.422 1.00 0.00 C ATOM 665 CZ3 TRP A 42 17.750 8.367 -10.726 1.00 0.00 C ATOM 666 CH2 TRP A 42 18.557 9.478 -10.424 1.00 0.00 C ATOM 0 H TRP A 42 20.865 3.779 -8.913 1.00 0.00 H new ATOM 0 HA TRP A 42 19.654 3.745 -6.272 1.00 0.00 H new ATOM 0 HB2 TRP A 42 18.425 4.229 -8.990 1.00 0.00 H new ATOM 0 HB3 TRP A 42 17.760 4.657 -7.426 1.00 0.00 H new ATOM 0 HD1 TRP A 42 20.812 5.915 -6.581 1.00 0.00 H new ATOM 0 HE1 TRP A 42 21.227 8.354 -7.286 1.00 0.00 H new ATOM 0 HE3 TRP A 42 17.278 6.316 -10.271 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 20.158 10.228 -9.181 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 17.001 8.444 -11.500 1.00 0.00 H new ATOM 0 HH2 TRP A 42 18.425 10.405 -10.963 1.00 0.00 H new ATOM 677 N GLN A 43 19.419 1.122 -6.692 1.00 0.00 N ATOM 678 CA GLN A 43 18.872 -0.225 -6.660 1.00 0.00 C ATOM 679 C GLN A 43 17.984 -0.394 -5.427 1.00 0.00 C ATOM 680 O GLN A 43 18.364 -0.008 -4.321 1.00 0.00 O ATOM 681 CB GLN A 43 20.004 -1.252 -6.648 1.00 0.00 C ATOM 682 CG GLN A 43 20.791 -1.277 -7.962 1.00 0.00 C ATOM 683 CD GLN A 43 21.895 -2.331 -7.898 1.00 0.00 C ATOM 684 OE1 GLN A 43 22.913 -2.121 -7.243 1.00 0.00 O ATOM 685 NE2 GLN A 43 21.694 -3.479 -8.548 1.00 0.00 N ATOM 0 H GLN A 43 20.248 1.243 -6.110 1.00 0.00 H new ATOM 0 HA GLN A 43 18.268 -0.387 -7.553 1.00 0.00 H new ATOM 0 HB2 GLN A 43 20.684 -1.028 -5.826 1.00 0.00 H new ATOM 0 HB3 GLN A 43 19.589 -2.242 -6.458 1.00 0.00 H new ATOM 0 HG2 GLN A 43 20.119 -1.494 -8.792 1.00 0.00 H new ATOM 0 HG3 GLN A 43 21.226 -0.296 -8.152 1.00 0.00 H new ATOM 0 HE21 GLN A 43 20.837 -3.619 -9.082 1.00 0.00 H new ATOM 0 HE22 GLN A 43 22.398 -4.216 -8.510 1.00 0.00 H new ATOM 694 N CYS A 44 16.799 -0.980 -5.629 1.00 0.00 N ATOM 695 CA CYS A 44 15.793 -1.203 -4.602 1.00 0.00 C ATOM 696 C CYS A 44 16.146 -2.459 -3.791 1.00 0.00 C ATOM 697 O CYS A 44 16.941 -3.273 -4.262 1.00 0.00 O ATOM 698 CB CYS A 44 14.412 -1.299 -5.269 1.00 0.00 C ATOM 699 SG CYS A 44 14.122 -2.751 -6.313 1.00 0.00 S ATOM 0 H CYS A 44 16.510 -1.321 -6.546 1.00 0.00 H new ATOM 0 HA CYS A 44 15.767 -0.369 -3.900 1.00 0.00 H new ATOM 0 HB2 CYS A 44 13.653 -1.283 -4.487 1.00 0.00 H new ATOM 0 HB3 CYS A 44 14.263 -0.406 -5.876 1.00 0.00 H new ATOM 0 HG CYS A 44 15.244 -3.133 -6.846 1.00 0.00 H new ATOM 704 N PRO A 45 15.557 -2.629 -2.592 1.00 0.00 N ATOM 705 CA PRO A 45 15.632 -3.829 -1.763 1.00 0.00 C ATOM 706 C PRO A 45 15.546 -5.176 -2.487 1.00 0.00 C ATOM 707 O PRO A 45 16.134 -6.147 -2.016 1.00 0.00 O ATOM 708 CB PRO A 45 14.503 -3.671 -0.750 1.00 0.00 C ATOM 709 CG PRO A 45 14.569 -2.176 -0.463 1.00 0.00 C ATOM 710 CD PRO A 45 14.888 -1.577 -1.836 1.00 0.00 C ATOM 0 HA PRO A 45 16.627 -3.883 -1.322 1.00 0.00 H new ATOM 0 HB2 PRO A 45 13.538 -3.969 -1.160 1.00 0.00 H new ATOM 0 HB3 PRO A 45 14.667 -4.270 0.146 1.00 0.00 H new ATOM 0 HG2 PRO A 45 13.626 -1.799 -0.067 1.00 0.00 H new ATOM 0 HG3 PRO A 45 15.340 -1.939 0.270 1.00 0.00 H new ATOM 0 HD2 PRO A 45 13.978 -1.253 -2.341 1.00 0.00 H new ATOM 0 HD3 PRO A 45 15.528 -0.700 -1.739 1.00 0.00 H new ATOM 718 N ALA A 46 14.791 -5.257 -3.590 1.00 0.00 N ATOM 719 CA ALA A 46 14.544 -6.512 -4.278 1.00 0.00 C ATOM 720 C ALA A 46 15.818 -6.950 -4.992 1.00 0.00 C ATOM 721 O ALA A 46 16.278 -8.073 -4.789 1.00 0.00 O ATOM 722 CB ALA A 46 13.376 -6.356 -5.258 1.00 0.00 C ATOM 0 H ALA A 46 14.339 -4.451 -4.023 1.00 0.00 H new ATOM 0 HA ALA A 46 14.267 -7.282 -3.558 1.00 0.00 H new ATOM 0 HB1 ALA A 46 13.200 -7.303 -5.768 1.00 0.00 H new ATOM 0 HB2 ALA A 46 12.479 -6.066 -4.711 1.00 0.00 H new ATOM 0 HB3 ALA A 46 13.618 -5.588 -5.993 1.00 0.00 H new ATOM 728 N CYS A 47 16.387 -6.063 -5.819 1.00 0.00 N ATOM 729 CA CYS A 47 17.550 -6.384 -6.620 1.00 0.00 C ATOM 730 C CYS A 47 18.835 -6.312 -5.790 1.00 0.00 C ATOM 731 O CYS A 47 19.572 -7.293 -5.720 1.00 0.00 O ATOM 732 CB CYS A 47 17.611 -5.529 -7.891 1.00 0.00 C ATOM 733 SG CYS A 47 17.430 -3.728 -7.764 1.00 0.00 S ATOM 0 H CYS A 47 16.047 -5.109 -5.943 1.00 0.00 H new ATOM 0 HA CYS A 47 17.455 -7.418 -6.953 1.00 0.00 H new ATOM 0 HB2 CYS A 47 18.568 -5.728 -8.373 1.00 0.00 H new ATOM 0 HB3 CYS A 47 16.833 -5.889 -8.565 1.00 0.00 H new ATOM 0 HG CYS A 47 16.409 -3.344 -8.471 1.00 0.00 H new ATOM 738 N GLN A 48 19.104 -5.160 -5.164 1.00 0.00 N ATOM 739 CA GLN A 48 20.165 -5.010 -4.177 1.00 0.00 C ATOM 740 C GLN A 48 19.545 -5.256 -2.796 1.00 0.00 C ATOM 741 O GLN A 48 18.663 -4.488 -2.422 1.00 0.00 O ATOM 742 CB GLN A 48 20.752 -3.599 -4.298 1.00 0.00 C ATOM 743 CG GLN A 48 21.840 -3.307 -3.256 1.00 0.00 C ATOM 744 CD GLN A 48 22.291 -1.849 -3.312 1.00 0.00 C ATOM 745 OE1 GLN A 48 22.043 -1.088 -2.380 1.00 0.00 O ATOM 746 NE2 GLN A 48 22.960 -1.451 -4.396 1.00 0.00 N ATOM 0 H GLN A 48 18.582 -4.300 -5.335 1.00 0.00 H new ATOM 0 HA GLN A 48 20.976 -5.721 -4.333 1.00 0.00 H new ATOM 0 HB2 GLN A 48 21.170 -3.470 -5.296 1.00 0.00 H new ATOM 0 HB3 GLN A 48 19.950 -2.868 -4.192 1.00 0.00 H new ATOM 0 HG2 GLN A 48 21.461 -3.534 -2.259 1.00 0.00 H new ATOM 0 HG3 GLN A 48 22.695 -3.960 -3.428 1.00 0.00 H new ATOM 0 HE21 GLN A 48 23.148 -2.111 -5.150 1.00 0.00 H new ATOM 0 HE22 GLN A 48 23.284 -0.487 -4.470 1.00 0.00 H new