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 18 CYS SG : rot -138:sc= 0.598 USER MOD Set 1.2: A 21 CYS SG : rot -98:sc= 1.53 USER MOD Set 1.3: A 23 LYS NZ :NH3+ 143:sc= 0.808 (180deg=-0.0156) USER MOD Set 1.4: A 44 CYS SG : rot -86:sc= 0.476 USER MOD Set 1.5: A 47 CYS SG : rot 69:sc= 0.785 USER MOD Set 2.1: A 3 CYS SG : rot 10:sc= -0.374 USER MOD Set 2.2: A 6 CYS SG : rot 77:sc= 0.151 USER MOD Set 2.3: A 26 HIS : no HD1:sc= 0.261 K(o=-0.58,f=-4!) USER MOD Set 2.4: A 29 CYS SG : rot 156:sc= -0.623 USER MOD Single : A 1 ALA N :NH3+ 175:sc= 1.3 (180deg=1.23) 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+ -157:sc= 0.953 (180deg=0.143) USER MOD Single : A 22 ASN : amide:sc= -0.0859 K(o=-0.086,f=-1.1) USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= 0.839 K(o=0.84,f=-1.6!) USER MOD Single : A 48 GLN : amide:sc= 0 K(o=0,f=-2.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 4.804 10.805 -5.842 1.00 0.00 N ATOM 2 CA ALA A 1 3.877 9.875 -6.513 1.00 0.00 C ATOM 3 C ALA A 1 3.559 8.681 -5.607 1.00 0.00 C ATOM 4 O ALA A 1 3.989 8.645 -4.454 1.00 0.00 O ATOM 5 CB ALA A 1 4.447 9.429 -7.865 1.00 0.00 C ATOM 0 H1 ALA A 1 5.074 11.562 -6.502 1.00 0.00 H new ATOM 0 H2 ALA A 1 4.338 11.220 -5.010 1.00 0.00 H new ATOM 0 H3 ALA A 1 5.655 10.289 -5.540 1.00 0.00 H new ATOM 0 HA ALA A 1 2.939 10.395 -6.708 1.00 0.00 H new ATOM 0 HB1 ALA A 1 3.749 8.743 -8.346 1.00 0.00 H new ATOM 0 HB2 ALA A 1 4.596 10.301 -8.502 1.00 0.00 H new ATOM 0 HB3 ALA A 1 5.401 8.926 -7.709 1.00 0.00 H new ATOM 13 N ARG A 2 2.809 7.702 -6.130 1.00 0.00 N ATOM 14 CA ARG A 2 2.584 6.431 -5.459 1.00 0.00 C ATOM 15 C ARG A 2 3.870 5.605 -5.438 1.00 0.00 C ATOM 16 O ARG A 2 4.380 5.215 -6.487 1.00 0.00 O ATOM 17 CB ARG A 2 1.433 5.671 -6.132 1.00 0.00 C ATOM 18 CG ARG A 2 1.273 4.276 -5.510 1.00 0.00 C ATOM 19 CD ARG A 2 -0.070 3.624 -5.847 1.00 0.00 C ATOM 20 NE ARG A 2 -1.188 4.317 -5.188 1.00 0.00 N ATOM 21 CZ ARG A 2 -2.423 3.812 -5.022 1.00 0.00 C ATOM 22 NH1 ARG A 2 -2.733 2.587 -5.471 1.00 0.00 N ATOM 23 NH2 ARG A 2 -3.357 4.543 -4.400 1.00 0.00 N ATOM 0 H ARG A 2 2.343 7.777 -7.034 1.00 0.00 H new ATOM 0 HA ARG A 2 2.297 6.620 -4.425 1.00 0.00 H new ATOM 0 HB2 ARG A 2 0.505 6.233 -6.023 1.00 0.00 H new ATOM 0 HB3 ARG A 2 1.626 5.579 -7.201 1.00 0.00 H new ATOM 0 HG2 ARG A 2 2.081 3.633 -5.859 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.372 4.353 -4.427 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -0.220 3.635 -6.927 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -0.056 2.579 -5.538 1.00 0.00 H new ATOM 0 HE ARG A 2 -1.012 5.255 -4.828 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -2.027 2.024 -5.946 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -3.674 2.218 -5.337 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -3.129 5.476 -4.056 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -4.296 4.167 -4.270 1.00 0.00 H new ATOM 37 N CYS A 3 4.376 5.339 -4.231 1.00 0.00 N ATOM 38 CA CYS A 3 5.455 4.397 -3.974 1.00 0.00 C ATOM 39 C CYS A 3 4.887 2.976 -3.939 1.00 0.00 C ATOM 40 O CYS A 3 3.763 2.766 -3.486 1.00 0.00 O ATOM 41 CB CYS A 3 6.099 4.772 -2.638 1.00 0.00 C ATOM 42 SG CYS A 3 7.265 3.583 -1.926 1.00 0.00 S ATOM 0 H CYS A 3 4.032 5.790 -3.383 1.00 0.00 H new ATOM 0 HA CYS A 3 6.210 4.436 -4.759 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.619 5.721 -2.767 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.302 4.941 -1.913 1.00 0.00 H new ATOM 0 HG CYS A 3 7.528 2.657 -2.800 1.00 0.00 H new ATOM 47 N LYS A 4 5.674 2.003 -4.416 1.00 0.00 N ATOM 48 CA LYS A 4 5.334 0.586 -4.417 1.00 0.00 C ATOM 49 C LYS A 4 5.015 0.102 -3.000 1.00 0.00 C ATOM 50 O LYS A 4 3.960 -0.486 -2.764 1.00 0.00 O ATOM 51 CB LYS A 4 6.498 -0.199 -5.044 1.00 0.00 C ATOM 52 CG LYS A 4 6.225 -1.700 -5.232 1.00 0.00 C ATOM 53 CD LYS A 4 5.760 -2.069 -6.649 1.00 0.00 C ATOM 54 CE LYS A 4 4.428 -1.418 -7.038 1.00 0.00 C ATOM 55 NZ LYS A 4 3.926 -1.942 -8.320 1.00 0.00 N ATOM 0 H LYS A 4 6.590 2.192 -4.822 1.00 0.00 H new ATOM 0 HA LYS A 4 4.436 0.419 -5.012 1.00 0.00 H new ATOM 0 HB2 LYS A 4 6.734 0.239 -6.014 1.00 0.00 H new ATOM 0 HB3 LYS A 4 7.381 -0.079 -4.416 1.00 0.00 H new ATOM 0 HG2 LYS A 4 7.132 -2.257 -5.000 1.00 0.00 H new ATOM 0 HG3 LYS A 4 5.466 -2.015 -4.516 1.00 0.00 H new ATOM 0 HD2 LYS A 4 6.526 -1.770 -7.365 1.00 0.00 H new ATOM 0 HD3 LYS A 4 5.662 -3.152 -6.721 1.00 0.00 H new ATOM 0 HE2 LYS A 4 3.691 -1.599 -6.256 1.00 0.00 H new ATOM 0 HE3 LYS A 4 4.557 -0.338 -7.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 3.024 -1.481 -8.554 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 4.619 -1.747 -9.070 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 3.780 -2.969 -8.242 1.00 0.00 H new ATOM 69 N VAL A 5 5.932 0.367 -2.066 1.00 0.00 N ATOM 70 CA VAL A 5 5.835 -0.026 -0.666 1.00 0.00 C ATOM 71 C VAL A 5 4.568 0.563 -0.042 1.00 0.00 C ATOM 72 O VAL A 5 3.756 -0.175 0.515 1.00 0.00 O ATOM 73 CB VAL A 5 7.109 0.403 0.083 1.00 0.00 C ATOM 74 CG1 VAL A 5 7.046 0.072 1.578 1.00 0.00 C ATOM 75 CG2 VAL A 5 8.342 -0.283 -0.521 1.00 0.00 C ATOM 0 H VAL A 5 6.789 0.878 -2.275 1.00 0.00 H new ATOM 0 HA VAL A 5 5.758 -1.111 -0.589 1.00 0.00 H new ATOM 0 HB VAL A 5 7.184 1.485 -0.026 1.00 0.00 H new ATOM 0 HG11 VAL A 5 7.968 0.394 2.061 1.00 0.00 H new ATOM 0 HG12 VAL A 5 6.200 0.589 2.030 1.00 0.00 H new ATOM 0 HG13 VAL A 5 6.925 -1.003 1.708 1.00 0.00 H new ATOM 0 HG21 VAL A 5 9.235 0.031 0.020 1.00 0.00 H new ATOM 0 HG22 VAL A 5 8.232 -1.365 -0.442 1.00 0.00 H new ATOM 0 HG23 VAL A 5 8.437 -0.003 -1.570 1.00 0.00 H new ATOM 85 N CYS A 6 4.391 1.885 -0.154 1.00 0.00 N ATOM 86 CA CYS A 6 3.270 2.592 0.451 1.00 0.00 C ATOM 87 C CYS A 6 1.934 2.232 -0.208 1.00 0.00 C ATOM 88 O CYS A 6 0.897 2.370 0.437 1.00 0.00 O ATOM 89 CB CYS A 6 3.487 4.107 0.374 1.00 0.00 C ATOM 90 SG CYS A 6 5.065 4.723 1.021 1.00 0.00 S ATOM 0 H CYS A 6 5.028 2.492 -0.671 1.00 0.00 H new ATOM 0 HA CYS A 6 3.224 2.279 1.494 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.401 4.413 -0.669 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.679 4.597 0.917 1.00 0.00 H new ATOM 0 HG CYS A 6 6.009 4.489 0.158 1.00 0.00 H new ATOM 95 N ARG A 7 1.968 1.799 -1.481 1.00 0.00 N ATOM 96 CA ARG A 7 0.832 1.602 -2.383 1.00 0.00 C ATOM 97 C ARG A 7 -0.236 2.691 -2.247 1.00 0.00 C ATOM 98 O ARG A 7 -1.435 2.421 -2.284 1.00 0.00 O ATOM 99 CB ARG A 7 0.321 0.152 -2.346 1.00 0.00 C ATOM 100 CG ARG A 7 -0.475 -0.247 -1.093 1.00 0.00 C ATOM 101 CD ARG A 7 -0.161 -1.687 -0.677 1.00 0.00 C ATOM 102 NE ARG A 7 1.222 -1.804 -0.189 1.00 0.00 N ATOM 103 CZ ARG A 7 1.811 -2.948 0.195 1.00 0.00 C ATOM 104 NH1 ARG A 7 1.145 -4.110 0.155 1.00 0.00 N ATOM 105 NH2 ARG A 7 3.079 -2.919 0.623 1.00 0.00 N ATOM 0 H ARG A 7 2.852 1.563 -1.932 1.00 0.00 H new ATOM 0 HA ARG A 7 1.187 1.738 -3.404 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -0.308 -0.014 -3.221 1.00 0.00 H new ATOM 0 HB3 ARG A 7 1.177 -0.517 -2.438 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -0.236 0.432 -0.275 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -1.543 -0.146 -1.289 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -0.854 -2.004 0.103 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -0.309 -2.355 -1.525 1.00 0.00 H new ATOM 0 HE ARG A 7 1.777 -0.949 -0.138 1.00 0.00 H new ATOM 0 HH11 ARG A 7 0.178 -4.133 -0.170 1.00 0.00 H new ATOM 0 HH12 ARG A 7 1.605 -4.972 0.450 1.00 0.00 H new ATOM 0 HH21 ARG A 7 3.586 -2.035 0.655 1.00 0.00 H new ATOM 0 HH22 ARG A 7 3.538 -3.781 0.917 1.00 0.00 H new ATOM 119 N LYS A 8 0.234 3.936 -2.118 1.00 0.00 N ATOM 120 CA LYS A 8 -0.535 5.118 -1.773 1.00 0.00 C ATOM 121 C LYS A 8 0.378 6.321 -2.023 1.00 0.00 C ATOM 122 O LYS A 8 1.580 6.239 -1.772 1.00 0.00 O ATOM 123 CB LYS A 8 -0.988 5.038 -0.308 1.00 0.00 C ATOM 124 CG LYS A 8 -1.997 6.140 0.041 1.00 0.00 C ATOM 125 CD LYS A 8 -2.356 6.159 1.533 1.00 0.00 C ATOM 126 CE LYS A 8 -3.078 4.881 1.984 1.00 0.00 C ATOM 127 NZ LYS A 8 -3.553 4.996 3.375 1.00 0.00 N ATOM 0 H LYS A 8 1.221 4.149 -2.262 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.439 5.206 -2.375 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.436 4.063 -0.120 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.120 5.121 0.345 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.585 7.108 -0.242 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.904 5.996 -0.546 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.446 6.284 2.120 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.990 7.022 1.739 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.923 4.686 1.324 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.403 4.030 1.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -4.036 4.117 3.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.743 5.158 4.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.216 5.794 3.451 1.00 0.00 H new ATOM 141 N LYS A 9 -0.179 7.421 -2.542 1.00 0.00 N ATOM 142 CA LYS A 9 0.536 8.686 -2.623 1.00 0.00 C ATOM 143 C LYS A 9 0.672 9.282 -1.219 1.00 0.00 C ATOM 144 O LYS A 9 -0.317 9.361 -0.491 1.00 0.00 O ATOM 145 CB LYS A 9 -0.202 9.642 -3.570 1.00 0.00 C ATOM 146 CG LYS A 9 0.698 10.835 -3.911 1.00 0.00 C ATOM 147 CD LYS A 9 0.012 11.874 -4.804 1.00 0.00 C ATOM 148 CE LYS A 9 -1.012 12.703 -4.019 1.00 0.00 C ATOM 149 NZ LYS A 9 -1.446 13.885 -4.784 1.00 0.00 N ATOM 0 H LYS A 9 -1.129 7.453 -2.912 1.00 0.00 H new ATOM 0 HA LYS A 9 1.536 8.524 -3.025 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.486 9.117 -4.482 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.123 9.992 -3.103 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.019 11.315 -2.987 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.596 10.473 -4.411 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.763 12.536 -5.236 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.485 11.371 -5.633 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -1.877 12.084 -3.780 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.576 13.021 -3.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -2.138 14.425 -4.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.623 14.486 -4.990 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -1.884 13.579 -5.677 1.00 0.00 H new ATOM 163 N GLY A 10 1.891 9.686 -0.841 1.00 0.00 N ATOM 164 CA GLY A 10 2.191 10.205 0.486 1.00 0.00 C ATOM 165 C GLY A 10 3.234 11.312 0.385 1.00 0.00 C ATOM 166 O GLY A 10 2.898 12.444 0.037 1.00 0.00 O ATOM 0 H GLY A 10 2.701 9.659 -1.460 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.283 10.590 0.950 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.560 9.403 1.125 1.00 0.00 H new ATOM 170 N GLU A 11 4.494 10.986 0.693 1.00 0.00 N ATOM 171 CA GLU A 11 5.588 11.945 0.725 1.00 0.00 C ATOM 172 C GLU A 11 6.024 12.256 -0.706 1.00 0.00 C ATOM 173 O GLU A 11 6.983 11.671 -1.207 1.00 0.00 O ATOM 174 CB GLU A 11 6.751 11.383 1.551 1.00 0.00 C ATOM 175 CG GLU A 11 6.394 11.237 3.034 1.00 0.00 C ATOM 176 CD GLU A 11 7.410 10.364 3.763 1.00 0.00 C ATOM 177 OE1 GLU A 11 7.320 9.129 3.586 1.00 0.00 O ATOM 178 OE2 GLU A 11 8.255 10.944 4.479 1.00 0.00 O ATOM 0 H GLU A 11 4.779 10.036 0.929 1.00 0.00 H new ATOM 0 HA GLU A 11 5.259 12.871 1.198 1.00 0.00 H new ATOM 0 HB2 GLU A 11 7.041 10.411 1.152 1.00 0.00 H new ATOM 0 HB3 GLU A 11 7.615 12.039 1.451 1.00 0.00 H new ATOM 0 HG2 GLU A 11 6.356 12.222 3.500 1.00 0.00 H new ATOM 0 HG3 GLU A 11 5.400 10.800 3.130 1.00 0.00 H new ATOM 185 N ASP A 12 5.332 13.197 -1.357 1.00 0.00 N ATOM 186 CA ASP A 12 5.677 13.684 -2.687 1.00 0.00 C ATOM 187 C ASP A 12 6.842 14.679 -2.603 1.00 0.00 C ATOM 188 O ASP A 12 6.731 15.814 -3.062 1.00 0.00 O ATOM 189 CB ASP A 12 4.434 14.303 -3.345 1.00 0.00 C ATOM 190 CG ASP A 12 3.268 13.323 -3.457 1.00 0.00 C ATOM 191 OD1 ASP A 12 3.535 12.142 -3.771 1.00 0.00 O ATOM 192 OD2 ASP A 12 2.122 13.776 -3.248 1.00 0.00 O ATOM 0 H ASP A 12 4.504 13.645 -0.964 1.00 0.00 H new ATOM 0 HA ASP A 12 6.008 12.854 -3.311 1.00 0.00 H new ATOM 0 HB2 ASP A 12 4.118 15.171 -2.767 1.00 0.00 H new ATOM 0 HB3 ASP A 12 4.697 14.662 -4.340 1.00 0.00 H new ATOM 197 N ASP A 13 7.960 14.239 -2.013 1.00 0.00 N ATOM 198 CA ASP A 13 9.144 15.046 -1.768 1.00 0.00 C ATOM 199 C ASP A 13 10.149 14.820 -2.891 1.00 0.00 C ATOM 200 O ASP A 13 10.418 15.721 -3.684 1.00 0.00 O ATOM 201 CB ASP A 13 9.745 14.690 -0.400 1.00 0.00 C ATOM 202 CG ASP A 13 11.052 15.444 -0.146 1.00 0.00 C ATOM 203 OD1 ASP A 13 10.957 16.645 0.186 1.00 0.00 O ATOM 204 OD2 ASP A 13 12.123 14.816 -0.299 1.00 0.00 O ATOM 0 H ASP A 13 8.061 13.278 -1.685 1.00 0.00 H new ATOM 0 HA ASP A 13 8.877 16.103 -1.751 1.00 0.00 H new ATOM 0 HB2 ASP A 13 9.028 14.928 0.386 1.00 0.00 H new ATOM 0 HB3 ASP A 13 9.928 13.617 -0.350 1.00 0.00 H new ATOM 209 N LYS A 14 10.689 13.599 -2.950 1.00 0.00 N ATOM 210 CA LYS A 14 11.823 13.257 -3.789 1.00 0.00 C ATOM 211 C LYS A 14 11.920 11.734 -3.886 1.00 0.00 C ATOM 212 O LYS A 14 12.755 11.112 -3.230 1.00 0.00 O ATOM 213 CB LYS A 14 13.070 13.893 -3.160 1.00 0.00 C ATOM 214 CG LYS A 14 14.331 13.776 -4.015 1.00 0.00 C ATOM 215 CD LYS A 14 15.430 14.708 -3.485 1.00 0.00 C ATOM 216 CE LYS A 14 15.831 14.432 -2.028 1.00 0.00 C ATOM 217 NZ LYS A 14 14.997 15.151 -1.039 1.00 0.00 N ATOM 0 H LYS A 14 10.338 12.812 -2.403 1.00 0.00 H new ATOM 0 HA LYS A 14 11.719 13.637 -4.805 1.00 0.00 H new ATOM 0 HB2 LYS A 14 12.870 14.947 -2.970 1.00 0.00 H new ATOM 0 HB3 LYS A 14 13.255 13.424 -2.193 1.00 0.00 H new ATOM 0 HG2 LYS A 14 14.686 12.746 -4.010 1.00 0.00 H new ATOM 0 HG3 LYS A 14 14.100 14.028 -5.050 1.00 0.00 H new ATOM 0 HD2 LYS A 14 16.312 14.611 -4.119 1.00 0.00 H new ATOM 0 HD3 LYS A 14 15.089 15.740 -3.568 1.00 0.00 H new ATOM 0 HE2 LYS A 14 15.764 13.361 -1.838 1.00 0.00 H new ATOM 0 HE3 LYS A 14 16.874 14.716 -1.887 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 15.523 15.248 -0.147 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 14.760 16.095 -1.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 14.122 14.616 -0.869 1.00 0.00 H new ATOM 231 N LEU A 15 11.047 11.130 -4.700 1.00 0.00 N ATOM 232 CA LEU A 15 11.055 9.691 -4.920 1.00 0.00 C ATOM 233 C LEU A 15 12.274 9.280 -5.753 1.00 0.00 C ATOM 234 O LEU A 15 12.850 10.082 -6.486 1.00 0.00 O ATOM 235 CB LEU A 15 9.754 9.220 -5.590 1.00 0.00 C ATOM 236 CG LEU A 15 8.581 9.073 -4.605 1.00 0.00 C ATOM 237 CD1 LEU A 15 8.020 10.428 -4.155 1.00 0.00 C ATOM 238 CD2 LEU A 15 7.469 8.252 -5.266 1.00 0.00 C ATOM 0 H LEU A 15 10.322 11.626 -5.219 1.00 0.00 H new ATOM 0 HA LEU A 15 11.121 9.205 -3.947 1.00 0.00 H new ATOM 0 HB2 LEU A 15 9.478 9.929 -6.370 1.00 0.00 H new ATOM 0 HB3 LEU A 15 9.931 8.262 -6.079 1.00 0.00 H new ATOM 0 HG LEU A 15 8.957 8.567 -3.716 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.195 10.268 -3.461 1.00 0.00 H new ATOM 0 HD12 LEU A 15 8.804 11.000 -3.660 1.00 0.00 H new ATOM 0 HD13 LEU A 15 7.662 10.980 -5.024 1.00 0.00 H new ATOM 0 HD21 LEU A 15 6.635 8.144 -4.573 1.00 0.00 H new ATOM 0 HD22 LEU A 15 7.128 8.761 -6.168 1.00 0.00 H new ATOM 0 HD23 LEU A 15 7.852 7.266 -5.529 1.00 0.00 H new ATOM 250 N ILE A 16 12.646 8.007 -5.608 1.00 0.00 N ATOM 251 CA ILE A 16 13.763 7.342 -6.251 1.00 0.00 C ATOM 252 C ILE A 16 13.185 6.162 -7.035 1.00 0.00 C ATOM 253 O ILE A 16 13.060 5.050 -6.526 1.00 0.00 O ATOM 254 CB ILE A 16 14.825 6.966 -5.192 1.00 0.00 C ATOM 255 CG1 ILE A 16 15.934 6.089 -5.796 1.00 0.00 C ATOM 256 CG2 ILE A 16 14.225 6.316 -3.935 1.00 0.00 C ATOM 257 CD1 ILE A 16 17.214 6.096 -4.951 1.00 0.00 C ATOM 0 H ILE A 16 12.133 7.375 -4.993 1.00 0.00 H new ATOM 0 HA ILE A 16 14.293 7.980 -6.958 1.00 0.00 H new ATOM 0 HB ILE A 16 15.271 7.906 -4.866 1.00 0.00 H new ATOM 0 HG12 ILE A 16 15.572 5.066 -5.892 1.00 0.00 H new ATOM 0 HG13 ILE A 16 16.164 6.441 -6.801 1.00 0.00 H new ATOM 0 HG21 ILE A 16 15.023 6.077 -3.233 1.00 0.00 H new ATOM 0 HG22 ILE A 16 13.525 7.008 -3.467 1.00 0.00 H new ATOM 0 HG23 ILE A 16 13.701 5.402 -4.213 1.00 0.00 H new ATOM 0 HD11 ILE A 16 17.964 5.461 -5.422 1.00 0.00 H new ATOM 0 HD12 ILE A 16 17.595 7.114 -4.876 1.00 0.00 H new ATOM 0 HD13 ILE A 16 16.993 5.717 -3.953 1.00 0.00 H new ATOM 269 N LEU A 17 12.787 6.433 -8.283 1.00 0.00 N ATOM 270 CA LEU A 17 12.371 5.413 -9.231 1.00 0.00 C ATOM 271 C LEU A 17 13.601 4.609 -9.646 1.00 0.00 C ATOM 272 O LEU A 17 14.632 5.190 -9.980 1.00 0.00 O ATOM 273 CB LEU A 17 11.712 6.069 -10.453 1.00 0.00 C ATOM 274 CG LEU A 17 10.241 6.465 -10.231 1.00 0.00 C ATOM 275 CD1 LEU A 17 10.038 7.420 -9.048 1.00 0.00 C ATOM 276 CD2 LEU A 17 9.707 7.123 -11.507 1.00 0.00 C ATOM 0 H LEU A 17 12.747 7.380 -8.660 1.00 0.00 H new ATOM 0 HA LEU A 17 11.639 4.748 -8.772 1.00 0.00 H new ATOM 0 HB2 LEU A 17 12.280 6.958 -10.726 1.00 0.00 H new ATOM 0 HB3 LEU A 17 11.770 5.382 -11.297 1.00 0.00 H new ATOM 0 HG LEU A 17 9.696 5.551 -9.994 1.00 0.00 H new ATOM 0 HD11 LEU A 17 8.979 7.657 -8.950 1.00 0.00 H new ATOM 0 HD12 LEU A 17 10.390 6.945 -8.132 1.00 0.00 H new ATOM 0 HD13 LEU A 17 10.601 8.337 -9.220 1.00 0.00 H new ATOM 0 HD21 LEU A 17 8.665 7.408 -11.361 1.00 0.00 H new ATOM 0 HD22 LEU A 17 10.298 8.011 -11.733 1.00 0.00 H new ATOM 0 HD23 LEU A 17 9.778 6.419 -12.336 1.00 0.00 H new ATOM 288 N CYS A 18 13.497 3.274 -9.613 1.00 0.00 N ATOM 289 CA CYS A 18 14.650 2.408 -9.787 1.00 0.00 C ATOM 290 C CYS A 18 15.155 2.468 -11.229 1.00 0.00 C ATOM 291 O CYS A 18 14.366 2.457 -12.170 1.00 0.00 O ATOM 292 CB CYS A 18 14.310 0.976 -9.367 1.00 0.00 C ATOM 293 SG CYS A 18 15.604 -0.224 -9.756 1.00 0.00 S ATOM 0 H CYS A 18 12.618 2.777 -9.466 1.00 0.00 H new ATOM 0 HA CYS A 18 15.455 2.760 -9.142 1.00 0.00 H new ATOM 0 HB2 CYS A 18 14.121 0.957 -8.294 1.00 0.00 H new ATOM 0 HB3 CYS A 18 13.386 0.672 -9.859 1.00 0.00 H new ATOM 0 HG CYS A 18 15.062 -1.314 -10.213 1.00 0.00 H new ATOM 298 N ASP A 19 16.480 2.535 -11.395 1.00 0.00 N ATOM 299 CA ASP A 19 17.127 2.695 -12.688 1.00 0.00 C ATOM 300 C ASP A 19 16.832 1.484 -13.571 1.00 0.00 C ATOM 301 O ASP A 19 16.393 1.626 -14.710 1.00 0.00 O ATOM 302 CB ASP A 19 18.633 2.883 -12.476 1.00 0.00 C ATOM 303 CG ASP A 19 19.362 3.051 -13.804 1.00 0.00 C ATOM 304 OD1 ASP A 19 19.319 4.182 -14.337 1.00 0.00 O ATOM 305 OD2 ASP A 19 19.942 2.045 -14.267 1.00 0.00 O ATOM 0 H ASP A 19 17.138 2.478 -10.618 1.00 0.00 H new ATOM 0 HA ASP A 19 16.737 3.577 -13.196 1.00 0.00 H new ATOM 0 HB2 ASP A 19 18.808 3.758 -11.849 1.00 0.00 H new ATOM 0 HB3 ASP A 19 19.038 2.023 -11.943 1.00 0.00 H new ATOM 310 N GLU A 20 17.054 0.294 -13.008 1.00 0.00 N ATOM 311 CA GLU A 20 17.017 -0.970 -13.721 1.00 0.00 C ATOM 312 C GLU A 20 15.601 -1.297 -14.202 1.00 0.00 C ATOM 313 O GLU A 20 15.390 -1.486 -15.398 1.00 0.00 O ATOM 314 CB GLU A 20 17.558 -2.067 -12.792 1.00 0.00 C ATOM 315 CG GLU A 20 17.599 -3.446 -13.460 1.00 0.00 C ATOM 316 CD GLU A 20 18.058 -4.515 -12.473 1.00 0.00 C ATOM 317 OE1 GLU A 20 19.221 -4.411 -12.024 1.00 0.00 O ATOM 318 OE2 GLU A 20 17.236 -5.405 -12.170 1.00 0.00 O ATOM 0 H GLU A 20 17.270 0.188 -12.017 1.00 0.00 H new ATOM 0 HA GLU A 20 17.641 -0.905 -14.612 1.00 0.00 H new ATOM 0 HB2 GLU A 20 18.562 -1.797 -12.465 1.00 0.00 H new ATOM 0 HB3 GLU A 20 16.935 -2.120 -11.899 1.00 0.00 H new ATOM 0 HG2 GLU A 20 16.610 -3.699 -13.842 1.00 0.00 H new ATOM 0 HG3 GLU A 20 18.275 -3.421 -14.315 1.00 0.00 H new ATOM 325 N CYS A 21 14.644 -1.376 -13.266 1.00 0.00 N ATOM 326 CA CYS A 21 13.308 -1.910 -13.520 1.00 0.00 C ATOM 327 C CYS A 21 12.161 -0.925 -13.257 1.00 0.00 C ATOM 328 O CYS A 21 11.006 -1.348 -13.274 1.00 0.00 O ATOM 329 CB CYS A 21 13.145 -3.200 -12.708 1.00 0.00 C ATOM 330 SG CYS A 21 13.269 -2.992 -10.912 1.00 0.00 S ATOM 0 H CYS A 21 14.782 -1.067 -12.304 1.00 0.00 H new ATOM 0 HA CYS A 21 13.234 -2.113 -14.588 1.00 0.00 H new ATOM 0 HB2 CYS A 21 12.175 -3.639 -12.942 1.00 0.00 H new ATOM 0 HB3 CYS A 21 13.904 -3.913 -13.030 1.00 0.00 H new ATOM 0 HG CYS A 21 14.469 -3.303 -10.521 1.00 0.00 H new ATOM 335 N ASN A 22 12.452 0.364 -13.023 1.00 0.00 N ATOM 336 CA ASN A 22 11.458 1.437 -12.974 1.00 0.00 C ATOM 337 C ASN A 22 10.301 1.125 -12.017 1.00 0.00 C ATOM 338 O ASN A 22 9.131 1.204 -12.389 1.00 0.00 O ATOM 339 CB ASN A 22 10.992 1.777 -14.398 1.00 0.00 C ATOM 340 CG ASN A 22 10.150 3.053 -14.465 1.00 0.00 C ATOM 341 OD1 ASN A 22 10.187 3.888 -13.564 1.00 0.00 O ATOM 342 ND2 ASN A 22 9.382 3.208 -15.545 1.00 0.00 N ATOM 0 H ASN A 22 13.404 0.691 -12.860 1.00 0.00 H new ATOM 0 HA ASN A 22 11.929 2.327 -12.556 1.00 0.00 H new ATOM 0 HB2 ASN A 22 11.864 1.890 -15.042 1.00 0.00 H new ATOM 0 HB3 ASN A 22 10.410 0.944 -14.792 1.00 0.00 H new ATOM 0 HD21 ASN A 22 8.801 4.040 -15.642 1.00 0.00 H new ATOM 0 HD22 ASN A 22 9.376 2.494 -16.274 1.00 0.00 H new ATOM 349 N LYS A 23 10.643 0.762 -10.776 1.00 0.00 N ATOM 350 CA LYS A 23 9.723 0.629 -9.665 1.00 0.00 C ATOM 351 C LYS A 23 9.860 1.864 -8.775 1.00 0.00 C ATOM 352 O LYS A 23 10.973 2.240 -8.411 1.00 0.00 O ATOM 353 CB LYS A 23 10.063 -0.648 -8.892 1.00 0.00 C ATOM 354 CG LYS A 23 9.727 -1.896 -9.717 1.00 0.00 C ATOM 355 CD LYS A 23 10.015 -3.167 -8.909 1.00 0.00 C ATOM 356 CE LYS A 23 9.579 -4.435 -9.654 1.00 0.00 C ATOM 357 NZ LYS A 23 10.320 -4.631 -10.913 1.00 0.00 N ATOM 0 H LYS A 23 11.606 0.547 -10.519 1.00 0.00 H new ATOM 0 HA LYS A 23 8.693 0.557 -10.013 1.00 0.00 H new ATOM 0 HB2 LYS A 23 11.123 -0.651 -8.636 1.00 0.00 H new ATOM 0 HB3 LYS A 23 9.509 -0.668 -7.954 1.00 0.00 H new ATOM 0 HG2 LYS A 23 8.677 -1.874 -10.010 1.00 0.00 H new ATOM 0 HG3 LYS A 23 10.314 -1.901 -10.635 1.00 0.00 H new ATOM 0 HD2 LYS A 23 11.081 -3.224 -8.691 1.00 0.00 H new ATOM 0 HD3 LYS A 23 9.496 -3.113 -7.952 1.00 0.00 H new ATOM 0 HE2 LYS A 23 9.728 -5.301 -9.009 1.00 0.00 H new ATOM 0 HE3 LYS A 23 8.512 -4.378 -9.869 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 10.501 -5.645 -11.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 9.758 -4.265 -11.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 11.225 -4.121 -10.866 1.00 0.00 H new ATOM 371 N ALA A 24 8.727 2.490 -8.436 1.00 0.00 N ATOM 372 CA ALA A 24 8.678 3.678 -7.598 1.00 0.00 C ATOM 373 C ALA A 24 8.975 3.307 -6.146 1.00 0.00 C ATOM 374 O ALA A 24 8.302 2.449 -5.578 1.00 0.00 O ATOM 375 CB ALA A 24 7.303 4.337 -7.725 1.00 0.00 C ATOM 0 H ALA A 24 7.807 2.175 -8.745 1.00 0.00 H new ATOM 0 HA ALA A 24 9.436 4.389 -7.927 1.00 0.00 H new ATOM 0 HB1 ALA A 24 7.267 5.227 -7.097 1.00 0.00 H new ATOM 0 HB2 ALA A 24 7.129 4.618 -8.764 1.00 0.00 H new ATOM 0 HB3 ALA A 24 6.532 3.636 -7.405 1.00 0.00 H new ATOM 381 N PHE A 25 9.981 3.957 -5.552 1.00 0.00 N ATOM 382 CA PHE A 25 10.308 3.849 -4.136 1.00 0.00 C ATOM 383 C PHE A 25 10.588 5.235 -3.566 1.00 0.00 C ATOM 384 O PHE A 25 10.881 6.167 -4.310 1.00 0.00 O ATOM 385 CB PHE A 25 11.549 2.963 -3.954 1.00 0.00 C ATOM 386 CG PHE A 25 11.259 1.479 -3.850 1.00 0.00 C ATOM 387 CD1 PHE A 25 11.044 0.714 -5.012 1.00 0.00 C ATOM 388 CD2 PHE A 25 11.252 0.854 -2.589 1.00 0.00 C ATOM 389 CE1 PHE A 25 10.807 -0.668 -4.912 1.00 0.00 C ATOM 390 CE2 PHE A 25 11.065 -0.535 -2.495 1.00 0.00 C ATOM 391 CZ PHE A 25 10.829 -1.295 -3.654 1.00 0.00 C ATOM 0 H PHE A 25 10.603 4.587 -6.059 1.00 0.00 H new ATOM 0 HA PHE A 25 9.465 3.403 -3.609 1.00 0.00 H new ATOM 0 HB2 PHE A 25 12.224 3.129 -4.794 1.00 0.00 H new ATOM 0 HB3 PHE A 25 12.076 3.280 -3.054 1.00 0.00 H new ATOM 0 HD1 PHE A 25 11.061 1.189 -5.982 1.00 0.00 H new ATOM 0 HD2 PHE A 25 11.390 1.442 -1.694 1.00 0.00 H new ATOM 0 HE1 PHE A 25 10.608 -1.248 -5.801 1.00 0.00 H new ATOM 0 HE2 PHE A 25 11.103 -1.020 -1.531 1.00 0.00 H new ATOM 0 HZ PHE A 25 10.665 -2.360 -3.578 1.00 0.00 H new ATOM 401 N HIS A 26 10.466 5.366 -2.240 1.00 0.00 N ATOM 402 CA HIS A 26 10.937 6.531 -1.507 1.00 0.00 C ATOM 403 C HIS A 26 12.328 6.187 -0.986 1.00 0.00 C ATOM 404 O HIS A 26 12.611 5.029 -0.679 1.00 0.00 O ATOM 405 CB HIS A 26 10.048 6.846 -0.303 1.00 0.00 C ATOM 406 CG HIS A 26 8.699 7.426 -0.623 1.00 0.00 C ATOM 407 ND1 HIS A 26 7.483 6.758 -0.482 1.00 0.00 N ATOM 408 CD2 HIS A 26 8.469 8.722 -0.982 1.00 0.00 C ATOM 409 CE1 HIS A 26 6.543 7.669 -0.776 1.00 0.00 C ATOM 410 NE2 HIS A 26 7.105 8.850 -1.086 1.00 0.00 N ATOM 0 H HIS A 26 10.033 4.657 -1.647 1.00 0.00 H new ATOM 0 HA HIS A 26 10.929 7.398 -2.168 1.00 0.00 H new ATOM 0 HB2 HIS A 26 9.903 5.929 0.268 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.579 7.544 0.345 1.00 0.00 H new ATOM 0 HD2 HIS A 26 9.209 9.491 -1.150 1.00 0.00 H new ATOM 0 HE1 HIS A 26 5.480 7.479 -0.765 1.00 0.00 H new ATOM 0 HE2 HIS A 26 6.604 9.697 -1.353 1.00 0.00 H new ATOM 418 N LEU A 27 13.179 7.206 -0.853 1.00 0.00 N ATOM 419 CA LEU A 27 14.461 7.098 -0.172 1.00 0.00 C ATOM 420 C LEU A 27 14.249 6.526 1.231 1.00 0.00 C ATOM 421 O LEU A 27 14.936 5.588 1.632 1.00 0.00 O ATOM 422 CB LEU A 27 15.112 8.484 -0.123 1.00 0.00 C ATOM 423 CG LEU A 27 15.455 9.029 -1.518 1.00 0.00 C ATOM 424 CD1 LEU A 27 15.642 10.546 -1.440 1.00 0.00 C ATOM 425 CD2 LEU A 27 16.744 8.387 -2.043 1.00 0.00 C ATOM 0 H LEU A 27 12.991 8.138 -1.221 1.00 0.00 H new ATOM 0 HA LEU A 27 15.125 6.422 -0.710 1.00 0.00 H new ATOM 0 HB2 LEU A 27 14.439 9.179 0.379 1.00 0.00 H new ATOM 0 HB3 LEU A 27 16.021 8.433 0.476 1.00 0.00 H new ATOM 0 HG LEU A 27 14.638 8.789 -2.198 1.00 0.00 H new ATOM 0 HD11 LEU A 27 15.885 10.934 -2.429 1.00 0.00 H new ATOM 0 HD12 LEU A 27 14.721 11.008 -1.085 1.00 0.00 H new ATOM 0 HD13 LEU A 27 16.453 10.778 -0.750 1.00 0.00 H new ATOM 0 HD21 LEU A 27 16.972 8.785 -3.032 1.00 0.00 H new ATOM 0 HD22 LEU A 27 17.566 8.612 -1.363 1.00 0.00 H new ATOM 0 HD23 LEU A 27 16.612 7.307 -2.108 1.00 0.00 H new ATOM 437 N PHE A 28 13.240 7.057 1.930 1.00 0.00 N ATOM 438 CA PHE A 28 12.769 6.594 3.227 1.00 0.00 C ATOM 439 C PHE A 28 12.536 5.080 3.236 1.00 0.00 C ATOM 440 O PHE A 28 13.063 4.377 4.097 1.00 0.00 O ATOM 441 CB PHE A 28 11.479 7.344 3.603 1.00 0.00 C ATOM 442 CG PHE A 28 11.447 8.819 3.236 1.00 0.00 C ATOM 443 CD1 PHE A 28 12.509 9.673 3.598 1.00 0.00 C ATOM 444 CD2 PHE A 28 10.404 9.312 2.430 1.00 0.00 C ATOM 445 CE1 PHE A 28 12.517 11.011 3.163 1.00 0.00 C ATOM 446 CE2 PHE A 28 10.431 10.639 1.970 1.00 0.00 C ATOM 447 CZ PHE A 28 11.471 11.497 2.358 1.00 0.00 C ATOM 0 H PHE A 28 12.710 7.857 1.586 1.00 0.00 H new ATOM 0 HA PHE A 28 13.540 6.805 3.968 1.00 0.00 H new ATOM 0 HB2 PHE A 28 10.638 6.849 3.118 1.00 0.00 H new ATOM 0 HB3 PHE A 28 11.327 7.252 4.678 1.00 0.00 H new ATOM 0 HD1 PHE A 28 13.317 9.300 4.210 1.00 0.00 H new ATOM 0 HD2 PHE A 28 9.579 8.667 2.164 1.00 0.00 H new ATOM 0 HE1 PHE A 28 13.327 11.666 3.448 1.00 0.00 H new ATOM 0 HE2 PHE A 28 9.650 10.999 1.317 1.00 0.00 H new ATOM 0 HZ PHE A 28 11.468 12.529 2.039 1.00 0.00 H new ATOM 457 N CYS A 29 11.737 4.588 2.278 1.00 0.00 N ATOM 458 CA CYS A 29 11.258 3.212 2.241 1.00 0.00 C ATOM 459 C CYS A 29 12.397 2.241 1.925 1.00 0.00 C ATOM 460 O CYS A 29 12.396 1.123 2.436 1.00 0.00 O ATOM 461 CB CYS A 29 10.113 3.072 1.232 1.00 0.00 C ATOM 462 SG CYS A 29 8.613 3.996 1.658 1.00 0.00 S ATOM 0 H CYS A 29 11.403 5.151 1.496 1.00 0.00 H new ATOM 0 HA CYS A 29 10.874 2.956 3.229 1.00 0.00 H new ATOM 0 HB2 CYS A 29 10.464 3.406 0.256 1.00 0.00 H new ATOM 0 HB3 CYS A 29 9.858 2.017 1.136 1.00 0.00 H new ATOM 0 HG CYS A 29 7.934 4.243 0.577 1.00 0.00 H new ATOM 467 N LEU A 30 13.365 2.657 1.094 1.00 0.00 N ATOM 468 CA LEU A 30 14.598 1.903 0.907 1.00 0.00 C ATOM 469 C LEU A 30 15.332 1.786 2.243 1.00 0.00 C ATOM 470 O LEU A 30 15.554 0.683 2.738 1.00 0.00 O ATOM 471 CB LEU A 30 15.495 2.557 -0.154 1.00 0.00 C ATOM 472 CG LEU A 30 14.906 2.575 -1.571 1.00 0.00 C ATOM 473 CD1 LEU A 30 15.822 3.405 -2.476 1.00 0.00 C ATOM 474 CD2 LEU A 30 14.772 1.173 -2.169 1.00 0.00 C ATOM 0 H LEU A 30 13.310 3.514 0.543 1.00 0.00 H new ATOM 0 HA LEU A 30 14.347 0.905 0.549 1.00 0.00 H new ATOM 0 HB2 LEU A 30 15.705 3.582 0.150 1.00 0.00 H new ATOM 0 HB3 LEU A 30 16.449 2.030 -0.179 1.00 0.00 H new ATOM 0 HG LEU A 30 13.907 3.006 -1.506 1.00 0.00 H new ATOM 0 HD11 LEU A 30 15.414 3.425 -3.486 1.00 0.00 H new ATOM 0 HD12 LEU A 30 15.889 4.423 -2.091 1.00 0.00 H new ATOM 0 HD13 LEU A 30 16.816 2.958 -2.495 1.00 0.00 H new ATOM 0 HD21 LEU A 30 14.350 1.244 -3.172 1.00 0.00 H new ATOM 0 HD22 LEU A 30 15.755 0.704 -2.221 1.00 0.00 H new ATOM 0 HD23 LEU A 30 14.115 0.571 -1.541 1.00 0.00 H new ATOM 486 N ARG A 31 15.700 2.932 2.823 1.00 0.00 N ATOM 487 CA ARG A 31 16.447 3.005 4.070 1.00 0.00 C ATOM 488 C ARG A 31 16.325 4.434 4.613 1.00 0.00 C ATOM 489 O ARG A 31 16.650 5.367 3.883 1.00 0.00 O ATOM 490 CB ARG A 31 17.921 2.645 3.796 1.00 0.00 C ATOM 491 CG ARG A 31 18.766 2.509 5.071 1.00 0.00 C ATOM 492 CD ARG A 31 18.518 1.198 5.832 1.00 0.00 C ATOM 493 NE ARG A 31 19.287 0.076 5.270 1.00 0.00 N ATOM 494 CZ ARG A 31 18.829 -0.891 4.455 1.00 0.00 C ATOM 495 NH1 ARG A 31 17.587 -0.862 3.954 1.00 0.00 N ATOM 496 NH2 ARG A 31 19.635 -1.908 4.133 1.00 0.00 N ATOM 0 H ARG A 31 15.481 3.847 2.428 1.00 0.00 H new ATOM 0 HA ARG A 31 16.054 2.304 4.806 1.00 0.00 H new ATOM 0 HB2 ARG A 31 17.961 1.707 3.242 1.00 0.00 H new ATOM 0 HB3 ARG A 31 18.361 3.411 3.158 1.00 0.00 H new ATOM 0 HG2 ARG A 31 19.822 2.573 4.807 1.00 0.00 H new ATOM 0 HG3 ARG A 31 18.552 3.349 5.731 1.00 0.00 H new ATOM 0 HD2 ARG A 31 18.786 1.332 6.880 1.00 0.00 H new ATOM 0 HD3 ARG A 31 17.455 0.958 5.803 1.00 0.00 H new ATOM 0 HE ARG A 31 20.273 0.026 5.526 1.00 0.00 H new ATOM 0 HH11 ARG A 31 16.960 -0.092 4.188 1.00 0.00 H new ATOM 0 HH12 ARG A 31 17.268 -1.610 3.338 1.00 0.00 H new ATOM 0 HH21 ARG A 31 20.584 -1.944 4.504 1.00 0.00 H new ATOM 0 HH22 ARG A 31 19.301 -2.648 3.516 1.00 0.00 H new ATOM 510 N PRO A 32 15.887 4.644 5.867 1.00 0.00 N ATOM 511 CA PRO A 32 15.633 5.976 6.406 1.00 0.00 C ATOM 512 C PRO A 32 16.892 6.851 6.402 1.00 0.00 C ATOM 513 O PRO A 32 16.789 8.060 6.212 1.00 0.00 O ATOM 514 CB PRO A 32 15.096 5.754 7.823 1.00 0.00 C ATOM 515 CG PRO A 32 15.713 4.416 8.227 1.00 0.00 C ATOM 516 CD PRO A 32 15.736 3.641 6.909 1.00 0.00 C ATOM 0 HA PRO A 32 14.915 6.518 5.790 1.00 0.00 H new ATOM 0 HB2 PRO A 32 15.397 6.556 8.497 1.00 0.00 H new ATOM 0 HB3 PRO A 32 14.007 5.716 7.839 1.00 0.00 H new ATOM 0 HG2 PRO A 32 16.714 4.541 8.640 1.00 0.00 H new ATOM 0 HG3 PRO A 32 15.116 3.908 8.985 1.00 0.00 H new ATOM 0 HD2 PRO A 32 16.560 2.928 6.888 1.00 0.00 H new ATOM 0 HD3 PRO A 32 14.817 3.071 6.774 1.00 0.00 H new ATOM 524 N ALA A 33 18.074 6.238 6.575 1.00 0.00 N ATOM 525 CA ALA A 33 19.377 6.868 6.393 1.00 0.00 C ATOM 526 C ALA A 33 19.466 7.688 5.102 1.00 0.00 C ATOM 527 O ALA A 33 20.078 8.755 5.093 1.00 0.00 O ATOM 528 CB ALA A 33 20.471 5.798 6.427 1.00 0.00 C ATOM 0 H ALA A 33 18.143 5.259 6.854 1.00 0.00 H new ATOM 0 HA ALA A 33 19.519 7.571 7.214 1.00 0.00 H new ATOM 0 HB1 ALA A 33 21.445 6.269 6.291 1.00 0.00 H new ATOM 0 HB2 ALA A 33 20.447 5.284 7.388 1.00 0.00 H new ATOM 0 HB3 ALA A 33 20.301 5.078 5.626 1.00 0.00 H new ATOM 534 N LEU A 34 18.879 7.181 4.013 1.00 0.00 N ATOM 535 CA LEU A 34 18.691 7.946 2.792 1.00 0.00 C ATOM 536 C LEU A 34 17.548 8.936 3.021 1.00 0.00 C ATOM 537 O LEU A 34 16.375 8.580 2.908 1.00 0.00 O ATOM 538 CB LEU A 34 18.401 7.027 1.594 1.00 0.00 C ATOM 539 CG LEU A 34 19.478 5.963 1.328 1.00 0.00 C ATOM 540 CD1 LEU A 34 19.022 5.081 0.160 1.00 0.00 C ATOM 541 CD2 LEU A 34 20.837 6.591 0.996 1.00 0.00 C ATOM 0 H LEU A 34 18.523 6.227 3.961 1.00 0.00 H new ATOM 0 HA LEU A 34 19.606 8.487 2.553 1.00 0.00 H new ATOM 0 HB2 LEU A 34 17.447 6.526 1.760 1.00 0.00 H new ATOM 0 HB3 LEU A 34 18.287 7.641 0.701 1.00 0.00 H new ATOM 0 HG LEU A 34 19.604 5.371 2.234 1.00 0.00 H new ATOM 0 HD11 LEU A 34 19.778 4.321 -0.039 1.00 0.00 H new ATOM 0 HD12 LEU A 34 18.080 4.597 0.416 1.00 0.00 H new ATOM 0 HD13 LEU A 34 18.884 5.697 -0.729 1.00 0.00 H new ATOM 0 HD21 LEU A 34 21.568 5.803 0.815 1.00 0.00 H new ATOM 0 HD22 LEU A 34 20.743 7.210 0.104 1.00 0.00 H new ATOM 0 HD23 LEU A 34 21.167 7.207 1.832 1.00 0.00 H new ATOM 553 N TYR A 35 17.904 10.174 3.375 1.00 0.00 N ATOM 554 CA TYR A 35 16.989 11.306 3.422 1.00 0.00 C ATOM 555 C TYR A 35 17.015 12.008 2.066 1.00 0.00 C ATOM 556 O TYR A 35 15.970 12.244 1.463 1.00 0.00 O ATOM 557 CB TYR A 35 17.392 12.252 4.560 1.00 0.00 C ATOM 558 CG TYR A 35 17.413 11.586 5.923 1.00 0.00 C ATOM 559 CD1 TYR A 35 16.206 11.311 6.592 1.00 0.00 C ATOM 560 CD2 TYR A 35 18.634 11.169 6.487 1.00 0.00 C ATOM 561 CE1 TYR A 35 16.221 10.629 7.821 1.00 0.00 C ATOM 562 CE2 TYR A 35 18.647 10.470 7.705 1.00 0.00 C ATOM 563 CZ TYR A 35 17.440 10.189 8.367 1.00 0.00 C ATOM 564 OH TYR A 35 17.453 9.472 9.528 1.00 0.00 O ATOM 0 H TYR A 35 18.858 10.417 3.642 1.00 0.00 H new ATOM 0 HA TYR A 35 15.971 10.971 3.622 1.00 0.00 H new ATOM 0 HB2 TYR A 35 18.380 12.661 4.349 1.00 0.00 H new ATOM 0 HB3 TYR A 35 16.698 13.092 4.586 1.00 0.00 H new ATOM 0 HD1 TYR A 35 15.267 11.624 6.161 1.00 0.00 H new ATOM 0 HD2 TYR A 35 19.563 11.387 5.981 1.00 0.00 H new ATOM 0 HE1 TYR A 35 15.296 10.443 8.346 1.00 0.00 H new ATOM 0 HE2 TYR A 35 19.585 10.148 8.133 1.00 0.00 H new ATOM 0 HH TYR A 35 18.377 9.247 9.763 1.00 0.00 H new ATOM 574 N GLU A 36 18.230 12.311 1.595 1.00 0.00 N ATOM 575 CA GLU A 36 18.523 12.784 0.249 1.00 0.00 C ATOM 576 C GLU A 36 19.055 11.631 -0.609 1.00 0.00 C ATOM 577 O GLU A 36 19.332 10.544 -0.101 1.00 0.00 O ATOM 578 CB GLU A 36 19.536 13.937 0.324 1.00 0.00 C ATOM 579 CG GLU A 36 19.053 15.099 1.206 1.00 0.00 C ATOM 580 CD GLU A 36 17.754 15.711 0.692 1.00 0.00 C ATOM 581 OE1 GLU A 36 17.842 16.541 -0.237 1.00 0.00 O ATOM 582 OE2 GLU A 36 16.687 15.318 1.213 1.00 0.00 O ATOM 0 H GLU A 36 19.068 12.228 2.171 1.00 0.00 H new ATOM 0 HA GLU A 36 17.611 13.154 -0.219 1.00 0.00 H new ATOM 0 HB2 GLU A 36 20.481 13.559 0.714 1.00 0.00 H new ATOM 0 HB3 GLU A 36 19.732 14.308 -0.682 1.00 0.00 H new ATOM 0 HG2 GLU A 36 18.906 14.742 2.225 1.00 0.00 H new ATOM 0 HG3 GLU A 36 19.824 15.868 1.245 1.00 0.00 H new ATOM 589 N VAL A 37 19.180 11.872 -1.921 1.00 0.00 N ATOM 590 CA VAL A 37 19.546 10.857 -2.898 1.00 0.00 C ATOM 591 C VAL A 37 20.993 10.385 -2.696 1.00 0.00 C ATOM 592 O VAL A 37 21.818 11.149 -2.196 1.00 0.00 O ATOM 593 CB VAL A 37 19.332 11.389 -4.327 1.00 0.00 C ATOM 594 CG1 VAL A 37 17.847 11.647 -4.609 1.00 0.00 C ATOM 595 CG2 VAL A 37 20.147 12.654 -4.634 1.00 0.00 C ATOM 0 H VAL A 37 19.026 12.793 -2.332 1.00 0.00 H new ATOM 0 HA VAL A 37 18.898 9.993 -2.751 1.00 0.00 H new ATOM 0 HB VAL A 37 19.695 10.603 -4.989 1.00 0.00 H new ATOM 0 HG11 VAL A 37 17.730 12.022 -5.626 1.00 0.00 H new ATOM 0 HG12 VAL A 37 17.289 10.717 -4.498 1.00 0.00 H new ATOM 0 HG13 VAL A 37 17.466 12.385 -3.904 1.00 0.00 H new ATOM 0 HG21 VAL A 37 19.949 12.975 -5.657 1.00 0.00 H new ATOM 0 HG22 VAL A 37 19.862 13.447 -3.943 1.00 0.00 H new ATOM 0 HG23 VAL A 37 21.209 12.439 -4.520 1.00 0.00 H new ATOM 605 N PRO A 38 21.310 9.135 -3.076 1.00 0.00 N ATOM 606 CA PRO A 38 22.680 8.650 -3.143 1.00 0.00 C ATOM 607 C PRO A 38 23.264 8.938 -4.527 1.00 0.00 C ATOM 608 O PRO A 38 22.573 8.812 -5.538 1.00 0.00 O ATOM 609 CB PRO A 38 22.598 7.147 -2.870 1.00 0.00 C ATOM 610 CG PRO A 38 21.217 6.773 -3.404 1.00 0.00 C ATOM 611 CD PRO A 38 20.380 8.016 -3.103 1.00 0.00 C ATOM 0 HA PRO A 38 23.332 9.140 -2.420 1.00 0.00 H new ATOM 0 HB2 PRO A 38 23.390 6.600 -3.382 1.00 0.00 H new ATOM 0 HB3 PRO A 38 22.693 6.925 -1.807 1.00 0.00 H new ATOM 0 HG2 PRO A 38 21.243 6.554 -4.471 1.00 0.00 H new ATOM 0 HG3 PRO A 38 20.819 5.889 -2.907 1.00 0.00 H new ATOM 0 HD2 PRO A 38 19.615 8.164 -3.865 1.00 0.00 H new ATOM 0 HD3 PRO A 38 19.864 7.916 -2.148 1.00 0.00 H new ATOM 619 N ASP A 39 24.547 9.313 -4.566 1.00 0.00 N ATOM 620 CA ASP A 39 25.313 9.537 -5.784 1.00 0.00 C ATOM 621 C ASP A 39 25.836 8.205 -6.337 1.00 0.00 C ATOM 622 O ASP A 39 27.042 7.991 -6.443 1.00 0.00 O ATOM 623 CB ASP A 39 26.429 10.561 -5.506 1.00 0.00 C ATOM 624 CG ASP A 39 27.412 10.130 -4.415 1.00 0.00 C ATOM 625 OD1 ASP A 39 26.939 9.859 -3.289 1.00 0.00 O ATOM 626 OD2 ASP A 39 28.625 10.099 -4.719 1.00 0.00 O ATOM 0 H ASP A 39 25.093 9.473 -3.720 1.00 0.00 H new ATOM 0 HA ASP A 39 24.675 9.959 -6.560 1.00 0.00 H new ATOM 0 HB2 ASP A 39 26.982 10.740 -6.428 1.00 0.00 H new ATOM 0 HB3 ASP A 39 25.975 11.509 -5.217 1.00 0.00 H new ATOM 631 N GLY A 40 24.914 7.310 -6.707 1.00 0.00 N ATOM 632 CA GLY A 40 25.241 6.003 -7.255 1.00 0.00 C ATOM 633 C GLY A 40 24.008 5.347 -7.872 1.00 0.00 C ATOM 634 O GLY A 40 23.012 6.018 -8.141 1.00 0.00 O ATOM 0 H GLY A 40 23.911 7.481 -6.631 1.00 0.00 H new ATOM 0 HA2 GLY A 40 26.020 6.106 -8.011 1.00 0.00 H new ATOM 0 HA3 GLY A 40 25.642 5.364 -6.468 1.00 0.00 H new ATOM 638 N GLU A 41 24.084 4.031 -8.093 1.00 0.00 N ATOM 639 CA GLU A 41 23.102 3.278 -8.856 1.00 0.00 C ATOM 640 C GLU A 41 21.830 3.118 -8.025 1.00 0.00 C ATOM 641 O GLU A 41 21.844 2.454 -6.988 1.00 0.00 O ATOM 642 CB GLU A 41 23.667 1.903 -9.249 1.00 0.00 C ATOM 643 CG GLU A 41 24.816 1.974 -10.269 1.00 0.00 C ATOM 644 CD GLU A 41 26.104 2.590 -9.722 1.00 0.00 C ATOM 645 OE1 GLU A 41 26.374 2.389 -8.518 1.00 0.00 O ATOM 646 OE2 GLU A 41 26.793 3.261 -10.519 1.00 0.00 O ATOM 0 H GLU A 41 24.847 3.455 -7.737 1.00 0.00 H new ATOM 0 HA GLU A 41 22.865 3.820 -9.772 1.00 0.00 H new ATOM 0 HB2 GLU A 41 24.021 1.396 -8.351 1.00 0.00 H new ATOM 0 HB3 GLU A 41 22.863 1.295 -9.663 1.00 0.00 H new ATOM 0 HG2 GLU A 41 25.032 0.967 -10.627 1.00 0.00 H new ATOM 0 HG3 GLU A 41 24.486 2.555 -11.131 1.00 0.00 H new ATOM 653 N TRP A 42 20.730 3.726 -8.483 1.00 0.00 N ATOM 654 CA TRP A 42 19.439 3.675 -7.813 1.00 0.00 C ATOM 655 C TRP A 42 18.773 2.328 -8.095 1.00 0.00 C ATOM 656 O TRP A 42 17.860 2.240 -8.909 1.00 0.00 O ATOM 657 CB TRP A 42 18.570 4.851 -8.284 1.00 0.00 C ATOM 658 CG TRP A 42 19.031 6.235 -7.919 1.00 0.00 C ATOM 659 CD1 TRP A 42 20.102 6.549 -7.153 1.00 0.00 C ATOM 660 CD2 TRP A 42 18.417 7.511 -8.273 1.00 0.00 C ATOM 661 NE1 TRP A 42 20.203 7.917 -7.026 1.00 0.00 N ATOM 662 CE2 TRP A 42 19.185 8.564 -7.694 1.00 0.00 C ATOM 663 CE3 TRP A 42 17.280 7.887 -9.023 1.00 0.00 C ATOM 664 CZ2 TRP A 42 18.852 9.917 -7.859 1.00 0.00 C ATOM 665 CZ3 TRP A 42 16.925 9.241 -9.178 1.00 0.00 C ATOM 666 CH2 TRP A 42 17.710 10.255 -8.601 1.00 0.00 C ATOM 0 H TRP A 42 20.718 4.274 -9.343 1.00 0.00 H new ATOM 0 HA TRP A 42 19.568 3.766 -6.735 1.00 0.00 H new ATOM 0 HB2 TRP A 42 18.488 4.797 -9.370 1.00 0.00 H new ATOM 0 HB3 TRP A 42 17.567 4.712 -7.882 1.00 0.00 H new ATOM 0 HD1 TRP A 42 20.777 5.833 -6.708 1.00 0.00 H new ATOM 0 HE1 TRP A 42 20.939 8.392 -6.503 1.00 0.00 H new ATOM 0 HE3 TRP A 42 16.673 7.123 -9.485 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 19.467 10.689 -7.420 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 16.043 9.502 -9.744 1.00 0.00 H new ATOM 0 HH2 TRP A 42 17.435 11.291 -8.729 1.00 0.00 H new ATOM 677 N GLN A 43 19.223 1.275 -7.405 1.00 0.00 N ATOM 678 CA GLN A 43 18.568 -0.026 -7.399 1.00 0.00 C ATOM 679 C GLN A 43 17.435 -0.051 -6.367 1.00 0.00 C ATOM 680 O GLN A 43 17.180 0.948 -5.695 1.00 0.00 O ATOM 681 CB GLN A 43 19.617 -1.116 -7.126 1.00 0.00 C ATOM 682 CG GLN A 43 20.705 -1.156 -8.208 1.00 0.00 C ATOM 683 CD GLN A 43 20.135 -1.540 -9.572 1.00 0.00 C ATOM 684 OE1 GLN A 43 19.887 -0.678 -10.412 1.00 0.00 O ATOM 685 NE2 GLN A 43 19.932 -2.840 -9.788 1.00 0.00 N ATOM 0 H GLN A 43 20.064 1.308 -6.829 1.00 0.00 H new ATOM 0 HA GLN A 43 18.116 -0.219 -8.372 1.00 0.00 H new ATOM 0 HB2 GLN A 43 20.079 -0.939 -6.155 1.00 0.00 H new ATOM 0 HB3 GLN A 43 19.124 -2.087 -7.072 1.00 0.00 H new ATOM 0 HG2 GLN A 43 21.185 -0.180 -8.277 1.00 0.00 H new ATOM 0 HG3 GLN A 43 21.476 -1.871 -7.922 1.00 0.00 H new ATOM 0 HE21 GLN A 43 20.153 -3.519 -9.059 1.00 0.00 H new ATOM 0 HE22 GLN A 43 19.555 -3.156 -10.682 1.00 0.00 H new ATOM 694 N CYS A 44 16.746 -1.195 -6.250 1.00 0.00 N ATOM 695 CA CYS A 44 15.702 -1.416 -5.257 1.00 0.00 C ATOM 696 C CYS A 44 15.739 -2.871 -4.758 1.00 0.00 C ATOM 697 O CYS A 44 16.394 -3.708 -5.381 1.00 0.00 O ATOM 698 CB CYS A 44 14.345 -1.034 -5.864 1.00 0.00 C ATOM 699 SG CYS A 44 13.770 -2.083 -7.217 1.00 0.00 S ATOM 0 H CYS A 44 16.906 -2.001 -6.855 1.00 0.00 H new ATOM 0 HA CYS A 44 15.869 -0.784 -4.385 1.00 0.00 H new ATOM 0 HB2 CYS A 44 13.596 -1.050 -5.072 1.00 0.00 H new ATOM 0 HB3 CYS A 44 14.405 -0.007 -6.225 1.00 0.00 H new ATOM 0 HG CYS A 44 14.258 -1.648 -8.341 1.00 0.00 H new ATOM 704 N PRO A 45 15.036 -3.182 -3.651 1.00 0.00 N ATOM 705 CA PRO A 45 14.836 -4.526 -3.119 1.00 0.00 C ATOM 706 C PRO A 45 14.434 -5.610 -4.122 1.00 0.00 C ATOM 707 O PRO A 45 14.703 -6.784 -3.874 1.00 0.00 O ATOM 708 CB PRO A 45 13.793 -4.365 -2.017 1.00 0.00 C ATOM 709 CG PRO A 45 14.182 -3.018 -1.418 1.00 0.00 C ATOM 710 CD PRO A 45 14.648 -2.214 -2.633 1.00 0.00 C ATOM 0 HA PRO A 45 15.796 -4.904 -2.766 1.00 0.00 H new ATOM 0 HB2 PRO A 45 12.777 -4.359 -2.412 1.00 0.00 H new ATOM 0 HB3 PRO A 45 13.845 -5.170 -1.283 1.00 0.00 H new ATOM 0 HG2 PRO A 45 13.338 -2.541 -0.919 1.00 0.00 H new ATOM 0 HG3 PRO A 45 14.974 -3.121 -0.676 1.00 0.00 H new ATOM 0 HD2 PRO A 45 13.850 -1.567 -2.998 1.00 0.00 H new ATOM 0 HD3 PRO A 45 15.487 -1.569 -2.372 1.00 0.00 H new ATOM 718 N ALA A 46 13.778 -5.249 -5.233 1.00 0.00 N ATOM 719 CA ALA A 46 13.411 -6.204 -6.268 1.00 0.00 C ATOM 720 C ALA A 46 14.656 -6.720 -6.988 1.00 0.00 C ATOM 721 O ALA A 46 14.714 -7.894 -7.348 1.00 0.00 O ATOM 722 CB ALA A 46 12.439 -5.561 -7.260 1.00 0.00 C ATOM 0 H ALA A 46 13.492 -4.290 -5.432 1.00 0.00 H new ATOM 0 HA ALA A 46 12.914 -7.053 -5.799 1.00 0.00 H new ATOM 0 HB1 ALA A 46 12.172 -6.286 -8.029 1.00 0.00 H new ATOM 0 HB2 ALA A 46 11.539 -5.243 -6.733 1.00 0.00 H new ATOM 0 HB3 ALA A 46 12.912 -4.696 -7.725 1.00 0.00 H new ATOM 728 N CYS A 47 15.642 -5.840 -7.210 1.00 0.00 N ATOM 729 CA CYS A 47 16.853 -6.173 -7.930 1.00 0.00 C ATOM 730 C CYS A 47 17.784 -6.987 -7.033 1.00 0.00 C ATOM 731 O CYS A 47 18.148 -8.114 -7.361 1.00 0.00 O ATOM 732 CB CYS A 47 17.542 -4.895 -8.410 1.00 0.00 C ATOM 733 SG CYS A 47 16.498 -3.753 -9.338 1.00 0.00 S ATOM 0 H CYS A 47 15.610 -4.873 -6.888 1.00 0.00 H new ATOM 0 HA CYS A 47 16.600 -6.776 -8.802 1.00 0.00 H new ATOM 0 HB2 CYS A 47 17.942 -4.371 -7.542 1.00 0.00 H new ATOM 0 HB3 CYS A 47 18.391 -5.173 -9.034 1.00 0.00 H new ATOM 0 HG CYS A 47 15.620 -3.222 -8.540 1.00 0.00 H new ATOM 738 N GLN A 48 18.176 -6.388 -5.904 1.00 0.00 N ATOM 739 CA GLN A 48 19.214 -6.900 -5.027 1.00 0.00 C ATOM 740 C GLN A 48 18.668 -8.069 -4.193 1.00 0.00 C ATOM 741 O GLN A 48 17.489 -8.059 -3.841 1.00 0.00 O ATOM 742 CB GLN A 48 19.727 -5.749 -4.150 1.00 0.00 C ATOM 743 CG GLN A 48 18.662 -5.231 -3.172 1.00 0.00 C ATOM 744 CD GLN A 48 19.011 -3.858 -2.605 1.00 0.00 C ATOM 745 OE1 GLN A 48 18.292 -2.888 -2.835 1.00 0.00 O ATOM 746 NE2 GLN A 48 20.115 -3.769 -1.860 1.00 0.00 N ATOM 0 H GLN A 48 17.766 -5.514 -5.574 1.00 0.00 H new ATOM 0 HA GLN A 48 20.051 -7.288 -5.607 1.00 0.00 H new ATOM 0 HB2 GLN A 48 20.598 -6.086 -3.588 1.00 0.00 H new ATOM 0 HB3 GLN A 48 20.057 -4.930 -4.789 1.00 0.00 H new ATOM 0 HG2 GLN A 48 17.700 -5.177 -3.682 1.00 0.00 H new ATOM 0 HG3 GLN A 48 18.549 -5.941 -2.353 1.00 0.00 H new ATOM 0 HE21 GLN A 48 20.685 -4.598 -1.692 1.00 0.00 H new ATOM 0 HE22 GLN A 48 20.388 -2.872 -1.458 1.00 0.00 H new