USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 274 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 Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 17:sc= 0.372 USER MOD Single : A 9 GLN : amide:sc=-0.00458 X(o=-0.0046,f=0) USER MOD Single : A 10 CYS SG : rot 91:sc= -15.4! USER MOD Single : A 11 LYS NZ :NH3+ 173:sc= -0.0667 (180deg=-0.172) USER MOD Single : A 13 LYS NZ :NH3+ -119:sc= -0.223 (180deg=-1.92) USER MOD Single : A 17 THR OG1 : rot -49:sc= -0.449! USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0655! USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot -170:sc= 0 USER MOD Single : A 27 HIS : no HE2:sc= -8.66! C(o=-8.7!,f=-8.6!) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 41:sc= 1.12 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 11 N THR A 2 -1.085 -6.059 3.018 1.00 0.00 N ATOM 12 CA THR A 2 -1.838 -6.849 2.058 1.00 0.00 C ATOM 13 C THR A 2 -1.100 -8.151 1.743 1.00 0.00 C ATOM 14 O THR A 2 -1.727 -9.169 1.453 1.00 0.00 O ATOM 15 CB THR A 2 -2.090 -5.980 0.824 1.00 0.00 C ATOM 16 OG1 THR A 2 -3.323 -5.323 1.107 1.00 0.00 O ATOM 17 CG2 THR A 2 -2.390 -6.810 -0.426 1.00 0.00 C ATOM 0 HA THR A 2 -2.804 -7.149 2.465 1.00 0.00 H new ATOM 0 HB THR A 2 -1.220 -5.349 0.641 1.00 0.00 H new ATOM 0 HG1 THR A 2 -3.561 -4.737 0.358 1.00 0.00 H new ATOM 0 HG21 THR A 2 -2.561 -6.145 -1.272 1.00 0.00 H new ATOM 0 HG22 THR A 2 -1.543 -7.461 -0.642 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.280 -7.416 -0.255 1.00 0.00 H new ATOM 25 N THR A 3 0.221 -8.077 1.812 1.00 0.00 N ATOM 26 CA THR A 3 1.051 -9.238 1.539 1.00 0.00 C ATOM 27 C THR A 3 2.337 -9.180 2.364 1.00 0.00 C ATOM 28 O THR A 3 2.406 -9.748 3.455 1.00 0.00 O ATOM 29 CB THR A 3 1.299 -9.297 0.030 1.00 0.00 C ATOM 30 OG1 THR A 3 0.117 -9.894 -0.494 1.00 0.00 O ATOM 31 CG2 THR A 3 2.410 -10.281 -0.342 1.00 0.00 C ATOM 0 H THR A 3 0.737 -7.231 2.053 1.00 0.00 H new ATOM 0 HA THR A 3 0.552 -10.160 1.838 1.00 0.00 H new ATOM 0 HB THR A 3 1.557 -8.303 -0.334 1.00 0.00 H new ATOM 0 HG1 THR A 3 -0.600 -9.840 0.172 1.00 0.00 H new ATOM 0 HG21 THR A 3 2.546 -10.285 -1.424 1.00 0.00 H new ATOM 0 HG22 THR A 3 3.340 -9.979 0.139 1.00 0.00 H new ATOM 0 HG23 THR A 3 2.137 -11.282 -0.007 1.00 0.00 H new ATOM 39 N GLY A 4 3.325 -8.490 1.814 1.00 0.00 N ATOM 40 CA GLY A 4 4.606 -8.350 2.486 1.00 0.00 C ATOM 41 C GLY A 4 4.707 -7.001 3.201 1.00 0.00 C ATOM 42 O GLY A 4 3.743 -6.545 3.813 1.00 0.00 O ATOM 0 H GLY A 4 3.264 -8.021 0.910 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.732 -9.158 3.207 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.413 -8.442 1.760 1.00 0.00 H new ATOM 46 N PRO A 5 5.914 -6.384 3.097 1.00 0.00 N ATOM 47 CA PRO A 5 6.154 -5.096 3.725 1.00 0.00 C ATOM 48 C PRO A 5 5.472 -3.970 2.945 1.00 0.00 C ATOM 49 O PRO A 5 5.762 -2.795 3.162 1.00 0.00 O ATOM 50 CB PRO A 5 7.666 -4.956 3.772 1.00 0.00 C ATOM 51 CG PRO A 5 8.207 -5.948 2.756 1.00 0.00 C ATOM 52 CD PRO A 5 7.080 -6.895 2.382 1.00 0.00 C ATOM 0 HA PRO A 5 5.731 -5.032 4.728 1.00 0.00 H new ATOM 0 HB2 PRO A 5 7.972 -3.939 3.526 1.00 0.00 H new ATOM 0 HB3 PRO A 5 8.048 -5.172 4.770 1.00 0.00 H new ATOM 0 HG2 PRO A 5 8.576 -5.427 1.873 1.00 0.00 H new ATOM 0 HG3 PRO A 5 9.048 -6.502 3.174 1.00 0.00 H new ATOM 0 HD2 PRO A 5 6.911 -6.904 1.305 1.00 0.00 H new ATOM 0 HD3 PRO A 5 7.309 -7.919 2.678 1.00 0.00 H new ATOM 60 N CYS A 6 4.579 -4.369 2.050 1.00 0.00 N ATOM 61 CA CYS A 6 3.855 -3.409 1.236 1.00 0.00 C ATOM 62 C CYS A 6 4.870 -2.459 0.597 1.00 0.00 C ATOM 63 O CYS A 6 5.412 -1.583 1.268 1.00 0.00 O ATOM 64 CB CYS A 6 2.802 -2.655 2.053 1.00 0.00 C ATOM 65 SG CYS A 6 3.306 -0.981 2.593 1.00 0.00 S ATOM 0 H CYS A 6 4.341 -5.345 1.871 1.00 0.00 H new ATOM 0 HA CYS A 6 3.306 -3.932 0.453 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.892 -2.571 1.458 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.554 -3.247 2.934 1.00 0.00 H new ATOM 70 N CYS A 7 5.095 -2.665 -0.693 1.00 0.00 N ATOM 71 CA CYS A 7 6.036 -1.838 -1.429 1.00 0.00 C ATOM 72 C CYS A 7 6.791 -2.732 -2.415 1.00 0.00 C ATOM 73 O CYS A 7 8.008 -2.621 -2.551 1.00 0.00 O ATOM 74 CB CYS A 7 6.987 -1.090 -0.493 1.00 0.00 C ATOM 75 SG CYS A 7 6.418 0.576 0.008 1.00 0.00 S ATOM 0 H CYS A 7 4.642 -3.392 -1.247 1.00 0.00 H new ATOM 0 HA CYS A 7 5.494 -1.068 -1.978 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.140 -1.691 0.403 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.956 -0.996 -0.982 1.00 0.00 H new ATOM 80 N ARG A 8 6.038 -3.598 -3.077 1.00 0.00 N ATOM 81 CA ARG A 8 6.621 -4.508 -4.047 1.00 0.00 C ATOM 82 C ARG A 8 5.899 -5.856 -4.009 1.00 0.00 C ATOM 83 O ARG A 8 6.109 -6.702 -4.878 1.00 0.00 O ATOM 84 CB ARG A 8 8.109 -4.728 -3.770 1.00 0.00 C ATOM 85 CG ARG A 8 8.628 -5.965 -4.505 1.00 0.00 C ATOM 86 CD ARG A 8 8.342 -5.873 -6.005 1.00 0.00 C ATOM 87 NE ARG A 8 9.502 -5.277 -6.706 1.00 0.00 N ATOM 88 CZ ARG A 8 9.586 -5.136 -8.046 1.00 0.00 C ATOM 89 NH1 ARG A 8 8.576 -5.548 -8.843 1.00 0.00 N ATOM 90 NH2 ARG A 8 10.670 -4.591 -8.565 1.00 0.00 N ATOM 0 H ARG A 8 5.029 -3.688 -2.960 1.00 0.00 H new ATOM 0 HA ARG A 8 6.509 -4.058 -5.034 1.00 0.00 H new ATOM 0 HB2 ARG A 8 8.674 -3.851 -4.084 1.00 0.00 H new ATOM 0 HB3 ARG A 8 8.269 -4.844 -2.698 1.00 0.00 H new ATOM 0 HG2 ARG A 8 9.701 -6.066 -4.341 1.00 0.00 H new ATOM 0 HG3 ARG A 8 8.158 -6.859 -4.096 1.00 0.00 H new ATOM 0 HD2 ARG A 8 8.135 -6.865 -6.406 1.00 0.00 H new ATOM 0 HD3 ARG A 8 7.452 -5.268 -6.177 1.00 0.00 H new ATOM 0 HE ARG A 8 10.287 -4.953 -6.141 1.00 0.00 H new ATOM 0 HH11 ARG A 8 7.742 -5.969 -8.433 1.00 0.00 H new ATOM 0 HH12 ARG A 8 8.647 -5.438 -9.855 1.00 0.00 H new ATOM 0 HH21 ARG A 8 11.428 -4.284 -7.956 1.00 0.00 H new ATOM 0 HH22 ARG A 8 10.750 -4.477 -9.575 1.00 0.00 H new ATOM 104 N GLN A 9 5.063 -6.015 -2.995 1.00 0.00 N ATOM 105 CA GLN A 9 4.307 -7.247 -2.832 1.00 0.00 C ATOM 106 C GLN A 9 3.309 -7.110 -1.682 1.00 0.00 C ATOM 107 O GLN A 9 3.333 -7.897 -0.736 1.00 0.00 O ATOM 108 CB GLN A 9 5.242 -8.437 -2.610 1.00 0.00 C ATOM 109 CG GLN A 9 5.697 -9.034 -3.943 1.00 0.00 C ATOM 110 CD GLN A 9 5.562 -10.559 -3.935 1.00 0.00 C ATOM 111 OE1 GLN A 9 4.476 -11.112 -3.960 1.00 0.00 O ATOM 112 NE2 GLN A 9 6.725 -11.204 -3.899 1.00 0.00 N ATOM 0 H GLN A 9 4.891 -5.311 -2.277 1.00 0.00 H new ATOM 0 HA GLN A 9 3.748 -7.432 -3.749 1.00 0.00 H new ATOM 0 HB2 GLN A 9 6.111 -8.118 -2.035 1.00 0.00 H new ATOM 0 HB3 GLN A 9 4.732 -9.200 -2.021 1.00 0.00 H new ATOM 0 HG2 GLN A 9 5.101 -8.617 -4.755 1.00 0.00 H new ATOM 0 HG3 GLN A 9 6.734 -8.758 -4.134 1.00 0.00 H new ATOM 0 HE21 GLN A 9 7.599 -10.679 -3.879 1.00 0.00 H new ATOM 0 HE22 GLN A 9 6.743 -12.224 -3.891 1.00 0.00 H new ATOM 121 N CYS A 10 2.456 -6.102 -1.797 1.00 0.00 N ATOM 122 CA CYS A 10 1.451 -5.852 -0.777 1.00 0.00 C ATOM 123 C CYS A 10 0.795 -4.501 -1.070 1.00 0.00 C ATOM 124 O CYS A 10 -0.413 -4.345 -0.907 1.00 0.00 O ATOM 125 CB CYS A 10 2.048 -5.904 0.631 1.00 0.00 C ATOM 126 SG CYS A 10 1.202 -4.849 1.862 1.00 0.00 S ATOM 0 H CYS A 10 2.440 -5.449 -2.581 1.00 0.00 H new ATOM 0 HA CYS A 10 0.695 -6.636 -0.808 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.027 -6.936 0.982 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.095 -5.607 0.578 1.00 0.00 H new ATOM 0 HG CYS A 10 0.260 -5.531 2.444 1.00 0.00 H new ATOM 131 N LYS A 11 1.624 -3.557 -1.496 1.00 0.00 N ATOM 132 CA LYS A 11 1.140 -2.225 -1.813 1.00 0.00 C ATOM 133 C LYS A 11 0.687 -2.184 -3.274 1.00 0.00 C ATOM 134 O LYS A 11 0.506 -1.108 -3.841 1.00 0.00 O ATOM 135 CB LYS A 11 2.199 -1.175 -1.467 1.00 0.00 C ATOM 136 CG LYS A 11 2.898 -0.666 -2.729 1.00 0.00 C ATOM 137 CD LYS A 11 3.431 -1.831 -3.567 1.00 0.00 C ATOM 138 CE LYS A 11 3.166 -1.600 -5.056 1.00 0.00 C ATOM 139 NZ LYS A 11 3.520 -2.805 -5.838 1.00 0.00 N ATOM 0 H LYS A 11 2.627 -3.690 -1.628 1.00 0.00 H new ATOM 0 HA LYS A 11 0.270 -1.981 -1.204 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.732 -0.341 -0.944 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.935 -1.605 -0.788 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.200 -0.075 -3.323 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.720 -0.006 -2.453 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.502 -1.946 -3.398 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.957 -2.760 -3.249 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.115 -1.355 -5.211 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.748 -0.748 -5.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.225 -2.676 -6.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.549 -2.954 -5.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.036 -3.634 -5.437 1.00 0.00 H new ATOM 153 N LEU A 12 0.521 -3.370 -3.840 1.00 0.00 N ATOM 154 CA LEU A 12 0.094 -3.484 -5.225 1.00 0.00 C ATOM 155 C LEU A 12 -0.890 -2.357 -5.545 1.00 0.00 C ATOM 156 O LEU A 12 -0.901 -1.836 -6.658 1.00 0.00 O ATOM 157 CB LEU A 12 -0.462 -4.882 -5.500 1.00 0.00 C ATOM 158 CG LEU A 12 -1.660 -5.308 -4.649 1.00 0.00 C ATOM 159 CD1 LEU A 12 -2.971 -4.809 -5.259 1.00 0.00 C ATOM 160 CD2 LEU A 12 -1.667 -6.823 -4.432 1.00 0.00 C ATOM 0 H LEU A 12 0.674 -4.260 -3.366 1.00 0.00 H new ATOM 0 HA LEU A 12 0.944 -3.366 -5.897 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.750 -4.937 -6.550 1.00 0.00 H new ATOM 0 HB3 LEU A 12 0.339 -5.606 -5.351 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.565 -4.843 -3.668 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.807 -5.125 -4.635 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.954 -3.721 -5.318 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.088 -5.225 -6.260 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -2.529 -7.100 -3.824 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.726 -7.328 -5.396 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.752 -7.122 -3.921 1.00 0.00 H new ATOM 172 N LYS A 13 -1.693 -2.015 -4.547 1.00 0.00 N ATOM 173 CA LYS A 13 -2.678 -0.959 -4.709 1.00 0.00 C ATOM 174 C LYS A 13 -2.026 0.238 -5.404 1.00 0.00 C ATOM 175 O LYS A 13 -0.830 0.221 -5.690 1.00 0.00 O ATOM 176 CB LYS A 13 -3.319 -0.615 -3.364 1.00 0.00 C ATOM 177 CG LYS A 13 -2.583 -1.303 -2.213 1.00 0.00 C ATOM 178 CD LYS A 13 -1.806 -0.287 -1.373 1.00 0.00 C ATOM 179 CE LYS A 13 -1.051 0.699 -2.267 1.00 0.00 C ATOM 180 NZ LYS A 13 -1.670 2.041 -2.197 1.00 0.00 N ATOM 0 H LYS A 13 -1.681 -2.450 -3.625 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.494 -1.294 -5.349 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.304 0.465 -3.216 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -4.365 -0.922 -3.367 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.299 -1.830 -1.582 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -1.898 -2.051 -2.611 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -2.494 0.257 -0.725 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.102 -0.808 -0.724 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -0.008 0.756 -1.955 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -1.057 0.343 -3.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -2.004 2.319 -3.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -2.475 2.018 -1.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.967 2.730 -1.861 1.00 0.00 H new ATOM 194 N PRO A 14 -2.865 1.278 -5.663 1.00 0.00 N ATOM 195 CA PRO A 14 -2.384 2.482 -6.319 1.00 0.00 C ATOM 196 C PRO A 14 -1.562 3.340 -5.354 1.00 0.00 C ATOM 197 O PRO A 14 -2.097 3.879 -4.387 1.00 0.00 O ATOM 198 CB PRO A 14 -3.635 3.185 -6.818 1.00 0.00 C ATOM 199 CG PRO A 14 -4.790 2.594 -6.025 1.00 0.00 C ATOM 200 CD PRO A 14 -4.287 1.334 -5.339 1.00 0.00 C ATOM 0 HA PRO A 14 -1.707 2.268 -7.146 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -3.566 4.262 -6.664 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -3.773 3.025 -7.887 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -5.154 3.311 -5.289 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -5.627 2.362 -6.684 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -4.446 1.379 -4.262 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -4.811 0.450 -5.702 1.00 0.00 H new ATOM 208 N ALA A 15 -0.274 3.439 -5.652 1.00 0.00 N ATOM 209 CA ALA A 15 0.628 4.222 -4.824 1.00 0.00 C ATOM 210 C ALA A 15 -0.115 5.448 -4.286 1.00 0.00 C ATOM 211 O ALA A 15 -0.851 6.104 -5.021 1.00 0.00 O ATOM 212 CB ALA A 15 1.866 4.602 -5.636 1.00 0.00 C ATOM 0 H ALA A 15 0.166 2.990 -6.455 1.00 0.00 H new ATOM 0 HA ALA A 15 0.966 3.639 -3.968 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.542 5.189 -5.015 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.374 3.697 -5.970 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.566 5.191 -6.503 1.00 0.00 H new ATOM 218 N GLY A 16 0.103 5.718 -3.007 1.00 0.00 N ATOM 219 CA GLY A 16 -0.536 6.851 -2.364 1.00 0.00 C ATOM 220 C GLY A 16 0.496 7.738 -1.663 1.00 0.00 C ATOM 221 O GLY A 16 0.978 8.711 -2.241 1.00 0.00 O ATOM 0 H GLY A 16 0.713 5.171 -2.400 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -1.079 7.436 -3.106 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -1.269 6.497 -1.639 1.00 0.00 H new ATOM 225 N THR A 17 0.805 7.370 -0.429 1.00 0.00 N ATOM 226 CA THR A 17 1.770 8.119 0.356 1.00 0.00 C ATOM 227 C THR A 17 2.362 7.238 1.458 1.00 0.00 C ATOM 228 O THR A 17 2.596 6.049 1.248 1.00 0.00 O ATOM 229 CB THR A 17 1.075 9.374 0.890 1.00 0.00 C ATOM 230 OG1 THR A 17 0.342 9.867 -0.228 1.00 0.00 O ATOM 231 CG2 THR A 17 2.062 10.498 1.212 1.00 0.00 C ATOM 0 H THR A 17 0.404 6.562 0.047 1.00 0.00 H new ATOM 0 HA THR A 17 2.616 8.433 -0.255 1.00 0.00 H new ATOM 0 HB THR A 17 0.508 9.121 1.786 1.00 0.00 H new ATOM 0 HG1 THR A 17 0.927 9.900 -1.014 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.517 11.364 1.587 1.00 0.00 H new ATOM 0 HG22 THR A 17 2.767 10.157 1.970 1.00 0.00 H new ATOM 0 HG23 THR A 17 2.606 10.775 0.309 1.00 0.00 H new ATOM 239 N THR A 18 2.585 7.854 2.610 1.00 0.00 N ATOM 240 CA THR A 18 3.144 7.140 3.745 1.00 0.00 C ATOM 241 C THR A 18 2.176 7.179 4.929 1.00 0.00 C ATOM 242 O THR A 18 1.774 8.254 5.372 1.00 0.00 O ATOM 243 CB THR A 18 4.513 7.749 4.059 1.00 0.00 C ATOM 244 OG1 THR A 18 5.441 6.794 3.555 1.00 0.00 O ATOM 245 CG2 THR A 18 4.802 7.795 5.560 1.00 0.00 C ATOM 0 H THR A 18 2.388 8.840 2.781 1.00 0.00 H new ATOM 0 HA THR A 18 3.286 6.084 3.517 1.00 0.00 H new ATOM 0 HB THR A 18 4.565 8.758 3.649 1.00 0.00 H new ATOM 0 HG1 THR A 18 6.355 7.110 3.715 1.00 0.00 H new ATOM 0 HG21 THR A 18 5.785 8.235 5.728 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.044 8.399 6.058 1.00 0.00 H new ATOM 0 HG23 THR A 18 4.784 6.783 5.965 1.00 0.00 H new ATOM 253 N CYS A 19 1.829 5.994 5.407 1.00 0.00 N ATOM 254 CA CYS A 19 0.916 5.878 6.531 1.00 0.00 C ATOM 255 C CYS A 19 -0.093 7.026 6.450 1.00 0.00 C ATOM 256 O CYS A 19 0.018 8.007 7.185 1.00 0.00 O ATOM 257 CB CYS A 19 1.661 5.865 7.867 1.00 0.00 C ATOM 258 SG CYS A 19 2.045 4.198 8.517 1.00 0.00 S ATOM 0 H CYS A 19 2.164 5.105 5.036 1.00 0.00 H new ATOM 0 HA CYS A 19 0.387 4.926 6.477 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.593 6.418 7.752 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.063 6.398 8.606 1.00 0.00 H new ATOM 263 N TRP A 20 -1.053 6.866 5.551 1.00 0.00 N ATOM 264 CA TRP A 20 -2.080 7.877 5.366 1.00 0.00 C ATOM 265 C TRP A 20 -3.434 7.168 5.293 1.00 0.00 C ATOM 266 O TRP A 20 -4.195 7.175 6.259 1.00 0.00 O ATOM 267 CB TRP A 20 -1.788 8.735 4.133 1.00 0.00 C ATOM 268 CG TRP A 20 -2.077 10.224 4.329 1.00 0.00 C ATOM 269 CD1 TRP A 20 -1.259 11.166 4.820 1.00 0.00 C ATOM 270 CD2 TRP A 20 -3.306 10.910 4.017 1.00 0.00 C ATOM 271 NE1 TRP A 20 -1.869 12.403 4.848 1.00 0.00 N ATOM 272 CE2 TRP A 20 -3.154 12.243 4.342 1.00 0.00 C ATOM 273 CE3 TRP A 20 -4.509 10.421 3.475 1.00 0.00 C ATOM 274 CZ2 TRP A 20 -4.164 13.196 4.165 1.00 0.00 C ATOM 275 CZ3 TRP A 20 -5.507 11.387 3.303 1.00 0.00 C ATOM 276 CH2 TRP A 20 -5.370 12.733 3.626 1.00 0.00 C ATOM 0 H TRP A 20 -1.141 6.052 4.943 1.00 0.00 H new ATOM 0 HA TRP A 20 -2.095 8.570 6.207 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -0.741 8.612 3.857 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -2.383 8.367 3.297 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -0.248 10.980 5.152 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -1.454 13.274 5.179 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -4.651 9.383 3.213 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -4.020 14.233 4.430 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -6.451 11.064 2.890 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -6.190 13.417 3.462 1.00 0.00 H new ATOM 287 N LYS A 21 -3.692 6.571 4.139 1.00 0.00 N ATOM 288 CA LYS A 21 -4.941 5.858 3.927 1.00 0.00 C ATOM 289 C LYS A 21 -5.962 6.803 3.291 1.00 0.00 C ATOM 290 O LYS A 21 -6.223 7.885 3.816 1.00 0.00 O ATOM 291 CB LYS A 21 -5.423 5.223 5.233 1.00 0.00 C ATOM 292 CG LYS A 21 -6.440 6.120 5.938 1.00 0.00 C ATOM 293 CD LYS A 21 -6.313 6.006 7.458 1.00 0.00 C ATOM 294 CE LYS A 21 -7.690 5.936 8.120 1.00 0.00 C ATOM 295 NZ LYS A 21 -7.931 7.142 8.943 1.00 0.00 N ATOM 0 H LYS A 21 -3.057 6.566 3.340 1.00 0.00 H new ATOM 0 HA LYS A 21 -4.794 5.032 3.231 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -5.872 4.252 5.025 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -4.572 5.046 5.891 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -6.289 7.156 5.634 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -7.449 5.842 5.632 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -5.738 5.116 7.713 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -5.762 6.863 7.846 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -8.463 5.849 7.357 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -7.756 5.044 8.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -8.870 7.078 9.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -7.203 7.208 9.683 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -7.889 7.988 8.340 1.00 0.00 H new ATOM 309 N THR A 22 -6.510 6.363 2.168 1.00 0.00 N ATOM 310 CA THR A 22 -7.496 7.157 1.454 1.00 0.00 C ATOM 311 C THR A 22 -7.854 6.492 0.124 1.00 0.00 C ATOM 312 O THR A 22 -7.491 5.342 -0.116 1.00 0.00 O ATOM 313 CB THR A 22 -6.937 8.573 1.296 1.00 0.00 C ATOM 314 OG1 THR A 22 -7.943 9.261 0.557 1.00 0.00 O ATOM 315 CG2 THR A 22 -5.708 8.619 0.387 1.00 0.00 C ATOM 0 H THR A 22 -6.290 5.466 1.735 1.00 0.00 H new ATOM 0 HA THR A 22 -8.431 7.222 2.010 1.00 0.00 H new ATOM 0 HB THR A 22 -6.677 8.973 2.276 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.664 10.189 0.410 1.00 0.00 H new ATOM 0 HG21 THR A 22 -5.351 9.646 0.309 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.921 7.993 0.807 1.00 0.00 H new ATOM 0 HG23 THR A 22 -5.974 8.251 -0.604 1.00 0.00 H new ATOM 323 N SER A 23 -8.560 7.245 -0.706 1.00 0.00 N ATOM 324 CA SER A 23 -8.971 6.743 -2.007 1.00 0.00 C ATOM 325 C SER A 23 -9.657 5.385 -1.851 1.00 0.00 C ATOM 326 O SER A 23 -9.759 4.623 -2.812 1.00 0.00 O ATOM 327 CB SER A 23 -7.776 6.628 -2.955 1.00 0.00 C ATOM 328 OG SER A 23 -7.856 7.563 -4.028 1.00 0.00 O ATOM 0 H SER A 23 -8.858 8.199 -0.503 1.00 0.00 H new ATOM 0 HA SER A 23 -9.677 7.452 -2.440 1.00 0.00 H new ATOM 0 HB2 SER A 23 -6.854 6.793 -2.398 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.728 5.616 -3.358 1.00 0.00 H new ATOM 0 HG SER A 23 -7.075 7.460 -4.611 1.00 0.00 H new ATOM 334 N LEU A 24 -10.108 5.122 -0.633 1.00 0.00 N ATOM 335 CA LEU A 24 -10.782 3.869 -0.338 1.00 0.00 C ATOM 336 C LEU A 24 -9.740 2.758 -0.187 1.00 0.00 C ATOM 337 O LEU A 24 -10.085 1.612 0.090 1.00 0.00 O ATOM 338 CB LEU A 24 -11.848 3.571 -1.395 1.00 0.00 C ATOM 339 CG LEU A 24 -13.089 2.823 -0.905 1.00 0.00 C ATOM 340 CD1 LEU A 24 -14.013 2.470 -2.071 1.00 0.00 C ATOM 341 CD2 LEU A 24 -12.698 1.590 -0.088 1.00 0.00 C ATOM 0 H LEU A 24 -10.020 5.756 0.161 1.00 0.00 H new ATOM 0 HA LEU A 24 -11.316 3.938 0.610 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -12.168 4.515 -1.836 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -11.388 2.987 -2.192 1.00 0.00 H new ATOM 0 HG LEU A 24 -13.647 3.484 -0.242 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -14.887 1.939 -1.695 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -14.332 3.384 -2.572 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -13.480 1.835 -2.779 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -13.598 1.076 0.249 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -12.105 0.916 -0.707 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -12.111 1.898 0.777 1.00 0.00 H new ATOM 353 N THR A 25 -8.484 3.138 -0.376 1.00 0.00 N ATOM 354 CA THR A 25 -7.390 2.189 -0.265 1.00 0.00 C ATOM 355 C THR A 25 -6.347 2.694 0.734 1.00 0.00 C ATOM 356 O THR A 25 -5.659 3.681 0.473 1.00 0.00 O ATOM 357 CB THR A 25 -6.825 1.953 -1.666 1.00 0.00 C ATOM 358 OG1 THR A 25 -7.967 1.617 -2.449 1.00 0.00 O ATOM 359 CG2 THR A 25 -5.942 0.705 -1.739 1.00 0.00 C ATOM 0 H THR A 25 -8.200 4.091 -0.605 1.00 0.00 H new ATOM 0 HA THR A 25 -7.734 1.232 0.127 1.00 0.00 H new ATOM 0 HB THR A 25 -6.248 2.824 -1.976 1.00 0.00 H new ATOM 0 HG1 THR A 25 -7.691 1.449 -3.374 1.00 0.00 H new ATOM 0 HG21 THR A 25 -5.567 0.584 -2.755 1.00 0.00 H new ATOM 0 HG22 THR A 25 -5.102 0.813 -1.052 1.00 0.00 H new ATOM 0 HG23 THR A 25 -6.527 -0.172 -1.461 1.00 0.00 H new ATOM 367 N SER A 26 -6.261 1.994 1.856 1.00 0.00 N ATOM 368 CA SER A 26 -5.314 2.360 2.895 1.00 0.00 C ATOM 369 C SER A 26 -3.913 2.509 2.297 1.00 0.00 C ATOM 370 O SER A 26 -3.079 1.614 2.428 1.00 0.00 O ATOM 371 CB SER A 26 -5.302 1.322 4.020 1.00 0.00 C ATOM 372 OG SER A 26 -6.359 1.534 4.951 1.00 0.00 O ATOM 0 H SER A 26 -6.832 1.176 2.068 1.00 0.00 H new ATOM 0 HA SER A 26 -5.625 3.314 3.320 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.390 0.323 3.593 1.00 0.00 H new ATOM 0 HB3 SER A 26 -4.346 1.363 4.541 1.00 0.00 H new ATOM 0 HG SER A 26 -6.228 0.957 5.732 1.00 0.00 H new ATOM 378 N HIS A 27 -3.697 3.647 1.653 1.00 0.00 N ATOM 379 CA HIS A 27 -2.413 3.925 1.034 1.00 0.00 C ATOM 380 C HIS A 27 -1.287 3.449 1.953 1.00 0.00 C ATOM 381 O HIS A 27 -0.619 2.459 1.661 1.00 0.00 O ATOM 382 CB HIS A 27 -2.294 5.407 0.670 1.00 0.00 C ATOM 383 CG HIS A 27 -3.214 5.839 -0.446 1.00 0.00 C ATOM 384 ND1 HIS A 27 -4.004 4.951 -1.155 1.00 0.00 N ATOM 385 CD2 HIS A 27 -3.464 7.076 -0.966 1.00 0.00 C ATOM 386 CE1 HIS A 27 -4.692 5.632 -2.060 1.00 0.00 C ATOM 387 NE2 HIS A 27 -4.356 6.948 -1.942 1.00 0.00 N ATOM 0 H HIS A 27 -4.391 4.387 1.547 1.00 0.00 H new ATOM 0 HA HIS A 27 -2.330 3.373 0.098 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.506 6.007 1.555 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -1.264 5.618 0.381 1.00 0.00 H new ATOM 0 HD1 HIS A 27 -4.049 3.943 -1.006 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -3.013 8.002 -0.639 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -5.395 5.217 -2.767 1.00 0.00 H new ATOM 396 N TYR A 28 -1.110 4.177 3.046 1.00 0.00 N ATOM 397 CA TYR A 28 -0.076 3.842 4.011 1.00 0.00 C ATOM 398 C TYR A 28 1.108 3.155 3.328 1.00 0.00 C ATOM 399 O TYR A 28 1.719 2.252 3.897 1.00 0.00 O ATOM 400 CB TYR A 28 -0.719 2.864 4.995 1.00 0.00 C ATOM 401 CG TYR A 28 -1.176 3.510 6.305 1.00 0.00 C ATOM 402 CD1 TYR A 28 -2.250 4.376 6.309 1.00 0.00 C ATOM 403 CD2 TYR A 28 -0.514 3.227 7.482 1.00 0.00 C ATOM 404 CE1 TYR A 28 -2.680 4.984 7.542 1.00 0.00 C ATOM 405 CE2 TYR A 28 -0.942 3.835 8.715 1.00 0.00 C ATOM 406 CZ TYR A 28 -2.005 4.683 8.683 1.00 0.00 C ATOM 407 OH TYR A 28 -2.410 5.258 9.848 1.00 0.00 O ATOM 0 H TYR A 28 -1.666 4.998 3.285 1.00 0.00 H new ATOM 0 HA TYR A 28 0.299 4.741 4.500 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -1.577 2.393 4.515 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -0.006 2.071 5.222 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -2.768 4.598 5.388 1.00 0.00 H new ATOM 0 HD2 TYR A 28 0.326 2.549 7.478 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -3.519 5.663 7.560 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -0.431 3.623 9.643 1.00 0.00 H new ATOM 0 HH TYR A 28 -1.837 4.951 10.581 1.00 0.00 H new ATOM 417 N CYS A 29 1.396 3.607 2.117 1.00 0.00 N ATOM 418 CA CYS A 29 2.496 3.048 1.349 1.00 0.00 C ATOM 419 C CYS A 29 2.429 3.612 -0.070 1.00 0.00 C ATOM 420 O CYS A 29 1.689 4.559 -0.331 1.00 0.00 O ATOM 421 CB CYS A 29 2.470 1.518 1.358 1.00 0.00 C ATOM 422 SG CYS A 29 4.111 0.723 1.512 1.00 0.00 S ATOM 0 H CYS A 29 0.886 4.355 1.648 1.00 0.00 H new ATOM 0 HA CYS A 29 3.444 3.333 1.806 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.841 1.184 2.184 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.999 1.171 0.438 1.00 0.00 H new ATOM 427 N THR A 30 3.211 3.007 -0.952 1.00 0.00 N ATOM 428 CA THR A 30 3.249 3.436 -2.339 1.00 0.00 C ATOM 429 C THR A 30 3.787 2.316 -3.231 1.00 0.00 C ATOM 430 O THR A 30 3.059 1.774 -4.060 1.00 0.00 O ATOM 431 CB THR A 30 4.075 4.722 -2.413 1.00 0.00 C ATOM 432 OG1 THR A 30 3.113 5.763 -2.265 1.00 0.00 O ATOM 433 CG2 THR A 30 4.668 4.957 -3.803 1.00 0.00 C ATOM 0 H THR A 30 3.824 2.222 -0.732 1.00 0.00 H new ATOM 0 HA THR A 30 2.248 3.652 -2.713 1.00 0.00 H new ATOM 0 HB THR A 30 4.879 4.680 -1.678 1.00 0.00 H new ATOM 0 HG1 THR A 30 2.465 5.514 -1.574 1.00 0.00 H new ATOM 0 HG21 THR A 30 5.244 5.882 -3.801 1.00 0.00 H new ATOM 0 HG22 THR A 30 5.320 4.124 -4.066 1.00 0.00 H new ATOM 0 HG23 THR A 30 3.863 5.033 -4.534 1.00 0.00 H new ATOM 441 N GLY A 31 5.058 2.002 -3.029 1.00 0.00 N ATOM 442 CA GLY A 31 5.703 0.955 -3.805 1.00 0.00 C ATOM 443 C GLY A 31 7.219 0.986 -3.612 1.00 0.00 C ATOM 444 O GLY A 31 7.876 1.961 -3.977 1.00 0.00 O ATOM 0 H GLY A 31 5.659 2.454 -2.340 1.00 0.00 H new ATOM 0 HA2 GLY A 31 5.314 -0.018 -3.504 1.00 0.00 H new ATOM 0 HA3 GLY A 31 5.464 1.081 -4.861 1.00 0.00 H new ATOM 448 N LYS A 32 7.733 -0.093 -3.039 1.00 0.00 N ATOM 449 CA LYS A 32 9.162 -0.202 -2.793 1.00 0.00 C ATOM 450 C LYS A 32 9.680 1.121 -2.224 1.00 0.00 C ATOM 451 O LYS A 32 10.862 1.436 -2.353 1.00 0.00 O ATOM 452 CB LYS A 32 9.890 -0.654 -4.062 1.00 0.00 C ATOM 453 CG LYS A 32 9.338 0.063 -5.296 1.00 0.00 C ATOM 454 CD LYS A 32 9.853 1.503 -5.370 1.00 0.00 C ATOM 455 CE LYS A 32 11.070 1.604 -6.290 1.00 0.00 C ATOM 456 NZ LYS A 32 11.730 2.920 -6.133 1.00 0.00 N ATOM 0 H LYS A 32 7.186 -0.899 -2.738 1.00 0.00 H new ATOM 0 HA LYS A 32 9.363 -0.970 -2.046 1.00 0.00 H new ATOM 0 HB2 LYS A 32 10.957 -0.451 -3.966 1.00 0.00 H new ATOM 0 HB3 LYS A 32 9.781 -1.732 -4.184 1.00 0.00 H new ATOM 0 HG2 LYS A 32 9.630 -0.478 -6.196 1.00 0.00 H new ATOM 0 HG3 LYS A 32 8.248 0.064 -5.264 1.00 0.00 H new ATOM 0 HD2 LYS A 32 9.062 2.158 -5.735 1.00 0.00 H new ATOM 0 HD3 LYS A 32 10.118 1.850 -4.371 1.00 0.00 H new ATOM 0 HE2 LYS A 32 11.776 0.806 -6.058 1.00 0.00 H new ATOM 0 HE3 LYS A 32 10.762 1.466 -7.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 12.555 2.972 -6.765 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 11.059 3.676 -6.376 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 12.041 3.037 -5.147 1.00 0.00 H new ATOM 470 N SER A 33 8.769 1.859 -1.608 1.00 0.00 N ATOM 471 CA SER A 33 9.119 3.140 -1.018 1.00 0.00 C ATOM 472 C SER A 33 8.162 3.467 0.130 1.00 0.00 C ATOM 473 O SER A 33 7.587 4.554 0.174 1.00 0.00 O ATOM 474 CB SER A 33 9.091 4.255 -2.066 1.00 0.00 C ATOM 475 OG SER A 33 10.207 5.131 -1.944 1.00 0.00 O ATOM 0 H SER A 33 7.789 1.595 -1.504 1.00 0.00 H new ATOM 0 HA SER A 33 10.134 3.070 -0.627 1.00 0.00 H new ATOM 0 HB2 SER A 33 9.083 3.815 -3.063 1.00 0.00 H new ATOM 0 HB3 SER A 33 8.169 4.827 -1.962 1.00 0.00 H new ATOM 0 HG SER A 33 10.153 5.827 -2.632 1.00 0.00 H new ATOM 481 N CYS A 34 8.021 2.506 1.033 1.00 0.00 N ATOM 482 CA CYS A 34 7.144 2.678 2.178 1.00 0.00 C ATOM 483 C CYS A 34 7.470 1.587 3.201 1.00 0.00 C ATOM 484 O CYS A 34 8.631 1.218 3.371 1.00 0.00 O ATOM 485 CB CYS A 34 5.670 2.658 1.770 1.00 0.00 C ATOM 486 SG CYS A 34 5.050 1.026 1.220 1.00 0.00 S ATOM 0 H CYS A 34 8.500 1.606 0.994 1.00 0.00 H new ATOM 0 HA CYS A 34 7.314 3.657 2.626 1.00 0.00 H new ATOM 0 HB2 CYS A 34 5.069 2.994 2.615 1.00 0.00 H new ATOM 0 HB3 CYS A 34 5.520 3.378 0.966 1.00 0.00 H new ATOM 491 N ASP A 35 6.424 1.102 3.852 1.00 0.00 N ATOM 492 CA ASP A 35 6.584 0.059 4.854 1.00 0.00 C ATOM 493 C ASP A 35 5.434 0.145 5.859 1.00 0.00 C ATOM 494 O ASP A 35 5.641 -0.029 7.060 1.00 0.00 O ATOM 495 CB ASP A 35 7.897 0.230 5.620 1.00 0.00 C ATOM 496 CG ASP A 35 9.032 -0.693 5.171 1.00 0.00 C ATOM 497 OD1 ASP A 35 8.916 -1.926 5.235 1.00 0.00 O ATOM 498 OD2 ASP A 35 10.086 -0.088 4.736 1.00 0.00 O ATOM 0 H ASP A 35 5.463 1.410 3.707 1.00 0.00 H new ATOM 0 HA ASP A 35 6.588 -0.904 4.343 1.00 0.00 H new ATOM 0 HB2 ASP A 35 8.228 1.264 5.518 1.00 0.00 H new ATOM 0 HB3 ASP A 35 7.707 0.059 6.680 1.00 0.00 H new ATOM 504 N CYS A 36 4.247 0.411 5.332 1.00 0.00 N ATOM 505 CA CYS A 36 3.065 0.520 6.169 1.00 0.00 C ATOM 506 C CYS A 36 1.979 -0.386 5.586 1.00 0.00 C ATOM 507 O CYS A 36 2.047 -0.774 4.421 1.00 0.00 O ATOM 508 CB CYS A 36 2.593 1.970 6.294 1.00 0.00 C ATOM 509 SG CYS A 36 2.921 2.747 7.918 1.00 0.00 S ATOM 0 H CYS A 36 4.079 0.554 4.336 1.00 0.00 H new ATOM 0 HA CYS A 36 3.302 0.196 7.182 1.00 0.00 H new ATOM 0 HB2 CYS A 36 3.078 2.563 5.519 1.00 0.00 H new ATOM 0 HB3 CYS A 36 1.521 2.006 6.100 1.00 0.00 H new ATOM 514 N PRO A 37 0.975 -0.706 6.447 1.00 0.00 N ATOM 515 CA PRO A 37 -0.124 -1.560 6.030 1.00 0.00 C ATOM 516 C PRO A 37 -1.096 -0.798 5.125 1.00 0.00 C ATOM 517 O PRO A 37 -1.306 0.401 5.302 1.00 0.00 O ATOM 518 CB PRO A 37 -0.767 -2.034 7.323 1.00 0.00 C ATOM 519 CG PRO A 37 -0.300 -1.069 8.399 1.00 0.00 C ATOM 520 CD PRO A 37 0.861 -0.266 7.834 1.00 0.00 C ATOM 0 HA PRO A 37 0.207 -2.408 5.431 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -1.854 -2.032 7.242 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -0.466 -3.055 7.557 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -1.113 -0.407 8.697 1.00 0.00 H new ATOM 0 HG3 PRO A 37 0.011 -1.613 9.291 1.00 0.00 H new ATOM 0 HD2 PRO A 37 0.669 0.805 7.895 1.00 0.00 H new ATOM 0 HD3 PRO A 37 1.781 -0.457 8.387 1.00 0.00 H new ATOM 528 N LEU A 38 -1.661 -1.526 4.173 1.00 0.00 N ATOM 529 CA LEU A 38 -2.606 -0.935 3.240 1.00 0.00 C ATOM 530 C LEU A 38 -3.921 -1.716 3.288 1.00 0.00 C ATOM 531 O LEU A 38 -4.326 -2.319 2.296 1.00 0.00 O ATOM 532 CB LEU A 38 -1.993 -0.848 1.841 1.00 0.00 C ATOM 533 CG LEU A 38 -0.563 -1.376 1.701 1.00 0.00 C ATOM 534 CD1 LEU A 38 -0.526 -2.645 0.850 1.00 0.00 C ATOM 535 CD2 LEU A 38 0.369 -0.292 1.155 1.00 0.00 C ATOM 0 H LEU A 38 -1.483 -2.520 4.027 1.00 0.00 H new ATOM 0 HA LEU A 38 -2.834 0.091 3.528 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -2.632 -1.399 1.151 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -2.007 0.195 1.524 1.00 0.00 H new ATOM 0 HG LEU A 38 -0.200 -1.645 2.693 1.00 0.00 H new ATOM 0 HD11 LEU A 38 0.502 -2.998 0.767 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -1.138 -3.416 1.319 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -0.916 -2.428 -0.144 1.00 0.00 H new ATOM 0 HD21 LEU A 38 1.379 -0.692 1.065 1.00 0.00 H new ATOM 0 HD22 LEU A 38 0.017 0.030 0.175 1.00 0.00 H new ATOM 0 HD23 LEU A 38 0.375 0.559 1.836 1.00 0.00 H new ATOM 547 N TYR A 39 -4.552 -1.679 4.453 1.00 0.00 N ATOM 548 CA TYR A 39 -5.811 -2.376 4.644 1.00 0.00 C ATOM 549 C TYR A 39 -6.645 -1.711 5.742 1.00 0.00 C ATOM 550 O TYR A 39 -6.234 -1.671 6.900 1.00 0.00 O ATOM 551 CB TYR A 39 -5.448 -3.795 5.086 1.00 0.00 C ATOM 552 CG TYR A 39 -6.198 -4.893 4.329 1.00 0.00 C ATOM 553 CD1 TYR A 39 -6.145 -4.943 2.951 1.00 0.00 C ATOM 554 CD2 TYR A 39 -6.926 -5.836 5.026 1.00 0.00 C ATOM 555 CE1 TYR A 39 -6.851 -5.977 2.241 1.00 0.00 C ATOM 556 CE2 TYR A 39 -7.632 -6.871 4.316 1.00 0.00 C ATOM 557 CZ TYR A 39 -7.560 -6.889 2.958 1.00 0.00 C ATOM 558 OH TYR A 39 -8.226 -7.867 2.285 1.00 0.00 O ATOM 0 H TYR A 39 -4.214 -1.177 5.274 1.00 0.00 H new ATOM 0 HA TYR A 39 -6.399 -2.362 3.726 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -4.376 -3.943 4.953 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -5.654 -3.897 6.152 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -5.574 -4.206 2.405 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -6.966 -5.798 6.105 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -6.818 -6.027 1.163 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -8.205 -7.615 4.849 1.00 0.00 H new ATOM 0 HH TYR A 39 -8.688 -8.448 2.925 1.00 0.00 H new