USER MOD reduce.3.24.130724 H: found=0, std=0, add=252, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 252 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 5 ASN : amide:sc= -2.93! C(o=-2.8!,f=-8!) USER MOD Set 1.2: A 27 TYR OH : rot -141:sc= 0.147 USER MOD Set 2.1: A 1 GLN N :NH3+ -175:sc= 0.196 (180deg=0.0701) USER MOD Set 2.2: A 20 SER OG : rot 170:sc= -0.0212 USER MOD Single : A 1 GLN : amide:sc= -0.0423 X(o=-0.042,f=-0.00014) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= -0.0274 X(o=-0.027,f=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.0758 X(o=-0.076,f=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 THR OG1 : rot -170:sc= -0.856! USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 -0.148 -5.648 -2.373 1.00 0.00 N ATOM 2 CA GLN A 1 0.370 -5.674 -3.771 1.00 0.00 C ATOM 3 C GLN A 1 -0.034 -4.385 -4.488 1.00 0.00 C ATOM 4 O GLN A 1 -1.202 -4.068 -4.604 1.00 0.00 O ATOM 5 CB GLN A 1 -0.220 -6.876 -4.511 1.00 0.00 C ATOM 6 CG GLN A 1 0.580 -8.132 -4.160 1.00 0.00 C ATOM 7 CD GLN A 1 0.474 -9.146 -5.302 1.00 0.00 C ATOM 8 OE1 GLN A 1 1.454 -9.754 -5.684 1.00 0.00 O ATOM 9 NE2 GLN A 1 -0.685 -9.357 -5.865 1.00 0.00 N ATOM 0 H1 GLN A 1 0.197 -6.484 -1.859 1.00 0.00 H new ATOM 0 H2 GLN A 1 0.185 -4.786 -1.895 1.00 0.00 H new ATOM 0 H3 GLN A 1 -1.188 -5.656 -2.388 1.00 0.00 H new ATOM 0 HA GLN A 1 1.457 -5.755 -3.755 1.00 0.00 H new ATOM 0 HB2 GLN A 1 -1.266 -7.009 -4.235 1.00 0.00 H new ATOM 0 HB3 GLN A 1 -0.193 -6.703 -5.587 1.00 0.00 H new ATOM 0 HG2 GLN A 1 1.624 -7.873 -3.986 1.00 0.00 H new ATOM 0 HG3 GLN A 1 0.202 -8.569 -3.236 1.00 0.00 H new ATOM 0 HE21 GLN A 1 -1.508 -8.847 -5.545 1.00 0.00 H new ATOM 0 HE22 GLN A 1 -0.767 -10.032 -6.625 1.00 0.00 H new ATOM 20 N MET A 2 0.920 -3.635 -4.969 1.00 0.00 N ATOM 21 CA MET A 2 0.581 -2.368 -5.675 1.00 0.00 C ATOM 22 C MET A 2 0.112 -1.331 -4.657 1.00 0.00 C ATOM 23 O MET A 2 0.272 -1.501 -3.465 1.00 0.00 O ATOM 24 CB MET A 2 -0.546 -2.628 -6.674 1.00 0.00 C ATOM 25 CG MET A 2 -0.071 -2.270 -8.083 1.00 0.00 C ATOM 26 SD MET A 2 -1.487 -1.750 -9.083 1.00 0.00 S ATOM 27 CE MET A 2 -1.799 -3.344 -9.880 1.00 0.00 C ATOM 0 H MET A 2 1.916 -3.844 -4.904 1.00 0.00 H new ATOM 0 HA MET A 2 1.462 -2.000 -6.200 1.00 0.00 H new ATOM 0 HB2 MET A 2 -0.847 -3.675 -6.635 1.00 0.00 H new ATOM 0 HB3 MET A 2 -1.422 -2.035 -6.412 1.00 0.00 H new ATOM 0 HG2 MET A 2 0.668 -1.470 -8.037 1.00 0.00 H new ATOM 0 HG3 MET A 2 0.417 -3.129 -8.543 1.00 0.00 H new ATOM 0 HE1 MET A 2 -2.650 -3.253 -10.555 1.00 0.00 H new ATOM 0 HE2 MET A 2 -0.918 -3.647 -10.445 1.00 0.00 H new ATOM 0 HE3 MET A 2 -2.018 -4.094 -9.120 1.00 0.00 H new ATOM 37 N PHE A 3 -0.480 -0.264 -5.118 1.00 0.00 N ATOM 38 CA PHE A 3 -0.978 0.779 -4.180 1.00 0.00 C ATOM 39 C PHE A 3 -2.133 0.189 -3.364 1.00 0.00 C ATOM 40 O PHE A 3 -3.281 0.320 -3.740 1.00 0.00 O ATOM 41 CB PHE A 3 -1.490 1.982 -4.979 1.00 0.00 C ATOM 42 CG PHE A 3 -0.644 2.174 -6.218 1.00 0.00 C ATOM 43 CD1 PHE A 3 0.719 1.853 -6.197 1.00 0.00 C ATOM 44 CD2 PHE A 3 -1.226 2.672 -7.390 1.00 0.00 C ATOM 45 CE1 PHE A 3 1.499 2.033 -7.346 1.00 0.00 C ATOM 46 CE2 PHE A 3 -0.446 2.851 -8.539 1.00 0.00 C ATOM 47 CZ PHE A 3 0.916 2.531 -8.517 1.00 0.00 C ATOM 0 H PHE A 3 -0.640 -0.070 -6.106 1.00 0.00 H new ATOM 0 HA PHE A 3 -0.173 1.100 -3.519 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -2.532 1.827 -5.260 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -1.457 2.880 -4.362 1.00 0.00 H new ATOM 0 HD1 PHE A 3 1.169 1.466 -5.294 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -2.277 2.918 -7.408 1.00 0.00 H new ATOM 0 HE1 PHE A 3 2.551 1.788 -7.329 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -0.896 3.236 -9.442 1.00 0.00 H new ATOM 0 HZ PHE A 3 1.517 2.668 -9.404 1.00 0.00 H new ATOM 57 N CYS A 4 -1.838 -0.478 -2.270 1.00 0.00 N ATOM 58 CA CYS A 4 -2.925 -1.100 -1.440 1.00 0.00 C ATOM 59 C CYS A 4 -4.198 -0.253 -1.495 1.00 0.00 C ATOM 60 O CYS A 4 -4.362 0.690 -0.747 1.00 0.00 O ATOM 61 CB CYS A 4 -2.471 -1.222 0.019 1.00 0.00 C ATOM 62 SG CYS A 4 -1.838 -2.889 0.304 1.00 0.00 S ATOM 0 H CYS A 4 -0.892 -0.619 -1.916 1.00 0.00 H new ATOM 0 HA CYS A 4 -3.134 -2.090 -1.845 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.698 -0.484 0.235 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.305 -1.016 0.691 1.00 0.00 H new ATOM 67 N ASN A 5 -5.105 -0.590 -2.372 1.00 0.00 N ATOM 68 CA ASN A 5 -6.366 0.177 -2.475 1.00 0.00 C ATOM 69 C ASN A 5 -7.534 -0.794 -2.337 1.00 0.00 C ATOM 70 O ASN A 5 -7.396 -1.881 -1.814 1.00 0.00 O ATOM 71 CB ASN A 5 -6.431 0.870 -3.838 1.00 0.00 C ATOM 72 CG ASN A 5 -7.229 2.171 -3.717 1.00 0.00 C ATOM 73 OD1 ASN A 5 -7.345 2.728 -2.644 1.00 0.00 O ATOM 74 ND2 ASN A 5 -7.787 2.682 -4.781 1.00 0.00 N ATOM 0 H ASN A 5 -5.020 -1.370 -3.023 1.00 0.00 H new ATOM 0 HA ASN A 5 -6.413 0.932 -1.690 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -5.424 1.082 -4.198 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -6.899 0.212 -4.570 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -8.320 3.549 -4.711 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -7.690 2.214 -5.682 1.00 0.00 H new ATOM 81 N GLN A 6 -8.676 -0.412 -2.812 1.00 0.00 N ATOM 82 CA GLN A 6 -9.867 -1.304 -2.716 1.00 0.00 C ATOM 83 C GLN A 6 -10.201 -1.551 -1.238 1.00 0.00 C ATOM 84 O GLN A 6 -10.751 -0.697 -0.572 1.00 0.00 O ATOM 85 CB GLN A 6 -9.570 -2.630 -3.418 1.00 0.00 C ATOM 86 CG GLN A 6 -10.789 -3.548 -3.311 1.00 0.00 C ATOM 87 CD GLN A 6 -11.106 -4.135 -4.687 1.00 0.00 C ATOM 88 OE1 GLN A 6 -12.220 -4.033 -5.162 1.00 0.00 O ATOM 89 NE2 GLN A 6 -10.166 -4.748 -5.352 1.00 0.00 N ATOM 0 H GLN A 6 -8.844 0.485 -3.267 1.00 0.00 H new ATOM 0 HA GLN A 6 -10.721 -0.831 -3.200 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -9.326 -2.453 -4.465 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -8.701 -3.107 -2.965 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -10.593 -4.349 -2.598 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -11.646 -2.990 -2.935 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -9.231 -4.833 -4.953 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -10.366 -5.142 -6.271 1.00 0.00 H new ATOM 98 N THR A 7 -9.874 -2.705 -0.712 1.00 0.00 N ATOM 99 CA THR A 7 -10.181 -2.980 0.721 1.00 0.00 C ATOM 100 C THR A 7 -8.940 -2.688 1.571 1.00 0.00 C ATOM 101 O THR A 7 -8.847 -3.090 2.713 1.00 0.00 O ATOM 102 CB THR A 7 -10.583 -4.448 0.886 1.00 0.00 C ATOM 103 OG1 THR A 7 -11.544 -4.788 -0.103 1.00 0.00 O ATOM 104 CG2 THR A 7 -11.182 -4.661 2.277 1.00 0.00 C ATOM 0 H THR A 7 -9.410 -3.464 -1.212 1.00 0.00 H new ATOM 0 HA THR A 7 -11.003 -2.343 1.047 1.00 0.00 H new ATOM 0 HB THR A 7 -9.703 -5.081 0.771 1.00 0.00 H new ATOM 0 HG1 THR A 7 -11.801 -5.728 0.000 1.00 0.00 H new ATOM 0 HG21 THR A 7 -11.468 -5.706 2.394 1.00 0.00 H new ATOM 0 HG22 THR A 7 -10.444 -4.400 3.035 1.00 0.00 H new ATOM 0 HG23 THR A 7 -12.062 -4.029 2.395 1.00 0.00 H new ATOM 112 N ALA A 8 -7.993 -1.982 1.017 1.00 0.00 N ATOM 113 CA ALA A 8 -6.753 -1.646 1.774 1.00 0.00 C ATOM 114 C ALA A 8 -6.049 -2.929 2.232 1.00 0.00 C ATOM 115 O ALA A 8 -6.634 -3.778 2.873 1.00 0.00 O ATOM 116 CB ALA A 8 -7.115 -0.796 2.994 1.00 0.00 C ATOM 0 H ALA A 8 -8.025 -1.620 0.064 1.00 0.00 H new ATOM 0 HA ALA A 8 -6.080 -1.086 1.124 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -6.209 -0.550 3.548 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -7.601 0.123 2.666 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.794 -1.355 3.638 1.00 0.00 H new ATOM 122 N CYS A 9 -4.787 -3.064 1.918 1.00 0.00 N ATOM 123 CA CYS A 9 -4.030 -4.275 2.342 1.00 0.00 C ATOM 124 C CYS A 9 -2.756 -3.827 3.042 1.00 0.00 C ATOM 125 O CYS A 9 -2.496 -2.647 3.167 1.00 0.00 O ATOM 126 CB CYS A 9 -3.680 -5.137 1.123 1.00 0.00 C ATOM 127 SG CYS A 9 -3.348 -4.081 -0.306 1.00 0.00 S ATOM 0 H CYS A 9 -4.247 -2.383 1.384 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.640 -4.872 3.020 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.807 -5.753 1.341 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.502 -5.817 0.900 1.00 0.00 H new ATOM 132 N PRO A 10 -2.014 -4.787 3.495 1.00 0.00 N ATOM 133 CA PRO A 10 -0.771 -4.451 4.211 1.00 0.00 C ATOM 134 C PRO A 10 0.330 -4.046 3.237 1.00 0.00 C ATOM 135 O PRO A 10 0.075 -3.636 2.122 1.00 0.00 O ATOM 136 CB PRO A 10 -0.383 -5.720 4.974 1.00 0.00 C ATOM 137 CG PRO A 10 -1.512 -6.751 4.758 1.00 0.00 C ATOM 138 CD PRO A 10 -2.516 -6.143 3.780 1.00 0.00 C ATOM 0 HA PRO A 10 -0.912 -3.603 4.882 1.00 0.00 H new ATOM 0 HB2 PRO A 10 0.568 -6.110 4.611 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -0.256 -5.506 6.035 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -1.108 -7.683 4.362 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -1.997 -6.991 5.704 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -2.584 -6.736 2.868 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -3.515 -6.109 4.214 1.00 0.00 H new ATOM 146 N ALA A 11 1.555 -4.143 3.662 1.00 0.00 N ATOM 147 CA ALA A 11 2.682 -3.748 2.777 1.00 0.00 C ATOM 148 C ALA A 11 3.511 -4.980 2.415 1.00 0.00 C ATOM 149 O ALA A 11 4.379 -5.397 3.155 1.00 0.00 O ATOM 150 CB ALA A 11 3.561 -2.732 3.506 1.00 0.00 C ATOM 0 H ALA A 11 1.826 -4.479 4.586 1.00 0.00 H new ATOM 0 HA ALA A 11 2.289 -3.303 1.863 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.389 -2.439 2.861 1.00 0.00 H new ATOM 0 HB2 ALA A 11 2.968 -1.853 3.758 1.00 0.00 H new ATOM 0 HB3 ALA A 11 3.953 -3.179 4.420 1.00 0.00 H new ATOM 156 N ASP A 12 3.254 -5.562 1.277 1.00 0.00 N ATOM 157 CA ASP A 12 4.031 -6.761 0.862 1.00 0.00 C ATOM 158 C ASP A 12 4.985 -6.367 -0.265 1.00 0.00 C ATOM 159 O ASP A 12 5.063 -7.024 -1.284 1.00 0.00 O ATOM 160 CB ASP A 12 3.074 -7.848 0.369 1.00 0.00 C ATOM 161 CG ASP A 12 1.912 -7.200 -0.387 1.00 0.00 C ATOM 162 OD1 ASP A 12 1.031 -6.665 0.266 1.00 0.00 O ATOM 163 OD2 ASP A 12 1.924 -7.249 -1.606 1.00 0.00 O ATOM 0 H ASP A 12 2.539 -5.258 0.616 1.00 0.00 H new ATOM 0 HA ASP A 12 4.599 -7.144 1.709 1.00 0.00 H new ATOM 0 HB2 ASP A 12 3.602 -8.544 -0.282 1.00 0.00 H new ATOM 0 HB3 ASP A 12 2.696 -8.425 1.213 1.00 0.00 H new ATOM 168 N CYS A 13 5.707 -5.291 -0.088 1.00 0.00 N ATOM 169 CA CYS A 13 6.656 -4.841 -1.145 1.00 0.00 C ATOM 170 C CYS A 13 7.389 -6.053 -1.721 1.00 0.00 C ATOM 171 O CYS A 13 8.247 -6.634 -1.088 1.00 0.00 O ATOM 172 CB CYS A 13 7.662 -3.860 -0.541 1.00 0.00 C ATOM 173 SG CYS A 13 6.960 -2.191 -0.579 1.00 0.00 S ATOM 0 H CYS A 13 5.679 -4.704 0.746 1.00 0.00 H new ATOM 0 HA CYS A 13 6.107 -4.343 -1.944 1.00 0.00 H new ATOM 0 HB2 CYS A 13 7.896 -4.146 0.484 1.00 0.00 H new ATOM 0 HB3 CYS A 13 8.597 -3.887 -1.101 1.00 0.00 H new ATOM 178 N ASP A 14 7.044 -6.441 -2.917 1.00 0.00 N ATOM 179 CA ASP A 14 7.702 -7.621 -3.543 1.00 0.00 C ATOM 180 C ASP A 14 8.649 -7.155 -4.653 1.00 0.00 C ATOM 181 O ASP A 14 8.594 -6.018 -5.078 1.00 0.00 O ATOM 182 CB ASP A 14 6.625 -8.530 -4.137 1.00 0.00 C ATOM 183 CG ASP A 14 6.845 -9.967 -3.662 1.00 0.00 C ATOM 184 OD1 ASP A 14 7.186 -10.142 -2.504 1.00 0.00 O ATOM 185 OD2 ASP A 14 6.670 -10.868 -4.465 1.00 0.00 O ATOM 0 H ASP A 14 6.331 -5.989 -3.490 1.00 0.00 H new ATOM 0 HA ASP A 14 8.274 -8.166 -2.792 1.00 0.00 H new ATOM 0 HB2 ASP A 14 5.636 -8.184 -3.835 1.00 0.00 H new ATOM 0 HB3 ASP A 14 6.659 -8.487 -5.226 1.00 0.00 H new ATOM 190 N PRO A 15 9.491 -8.056 -5.087 1.00 0.00 N ATOM 191 CA PRO A 15 10.443 -7.691 -6.160 1.00 0.00 C ATOM 192 C PRO A 15 9.708 -7.590 -7.498 1.00 0.00 C ATOM 193 O PRO A 15 9.945 -6.692 -8.282 1.00 0.00 O ATOM 194 CB PRO A 15 11.475 -8.823 -6.203 1.00 0.00 C ATOM 195 CG PRO A 15 11.071 -9.864 -5.138 1.00 0.00 C ATOM 196 CD PRO A 15 9.801 -9.352 -4.445 1.00 0.00 C ATOM 0 HA PRO A 15 10.915 -6.726 -5.974 1.00 0.00 H new ATOM 0 HB2 PRO A 15 11.502 -9.279 -7.193 1.00 0.00 H new ATOM 0 HB3 PRO A 15 12.475 -8.438 -6.002 1.00 0.00 H new ATOM 0 HG2 PRO A 15 10.890 -10.834 -5.601 1.00 0.00 H new ATOM 0 HG3 PRO A 15 11.874 -10.001 -4.413 1.00 0.00 H new ATOM 0 HD2 PRO A 15 8.978 -10.056 -4.566 1.00 0.00 H new ATOM 0 HD3 PRO A 15 9.961 -9.230 -3.374 1.00 0.00 H new ATOM 204 N ASN A 16 8.815 -8.505 -7.765 1.00 0.00 N ATOM 205 CA ASN A 16 8.062 -8.460 -9.050 1.00 0.00 C ATOM 206 C ASN A 16 6.876 -7.502 -8.908 1.00 0.00 C ATOM 207 O ASN A 16 6.021 -7.426 -9.768 1.00 0.00 O ATOM 208 CB ASN A 16 7.551 -9.863 -9.392 1.00 0.00 C ATOM 209 CG ASN A 16 8.737 -10.789 -9.669 1.00 0.00 C ATOM 210 OD1 ASN A 16 9.076 -11.037 -10.809 1.00 0.00 O ATOM 211 ND2 ASN A 16 9.386 -11.315 -8.667 1.00 0.00 N ATOM 0 H ASN A 16 8.575 -9.281 -7.148 1.00 0.00 H new ATOM 0 HA ASN A 16 8.719 -8.111 -9.847 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.956 -10.255 -8.567 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.899 -9.821 -10.264 1.00 0.00 H new ATOM 0 HD21 ASN A 16 10.178 -11.934 -8.841 1.00 0.00 H new ATOM 0 HD22 ASN A 16 9.102 -11.107 -7.710 1.00 0.00 H new ATOM 218 N THR A 17 6.820 -6.770 -7.827 1.00 0.00 N ATOM 219 CA THR A 17 5.694 -5.815 -7.624 1.00 0.00 C ATOM 220 C THR A 17 5.987 -4.945 -6.398 1.00 0.00 C ATOM 221 O THR A 17 5.415 -5.130 -5.343 1.00 0.00 O ATOM 222 CB THR A 17 4.394 -6.595 -7.403 1.00 0.00 C ATOM 223 OG1 THR A 17 3.307 -5.684 -7.308 1.00 0.00 O ATOM 224 CG2 THR A 17 4.493 -7.409 -6.114 1.00 0.00 C ATOM 0 H THR A 17 7.508 -6.793 -7.074 1.00 0.00 H new ATOM 0 HA THR A 17 5.587 -5.181 -8.504 1.00 0.00 H new ATOM 0 HB THR A 17 4.231 -7.271 -8.242 1.00 0.00 H new ATOM 0 HG1 THR A 17 2.474 -6.182 -7.168 1.00 0.00 H new ATOM 0 HG21 THR A 17 3.566 -7.962 -5.961 1.00 0.00 H new ATOM 0 HG22 THR A 17 5.325 -8.109 -6.189 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.658 -6.738 -5.271 1.00 0.00 H new ATOM 232 N GLN A 18 6.882 -4.003 -6.528 1.00 0.00 N ATOM 233 CA GLN A 18 7.221 -3.127 -5.369 1.00 0.00 C ATOM 234 C GLN A 18 5.942 -2.491 -4.806 1.00 0.00 C ATOM 235 O GLN A 18 5.146 -3.155 -4.173 1.00 0.00 O ATOM 236 CB GLN A 18 8.198 -2.039 -5.821 1.00 0.00 C ATOM 237 CG GLN A 18 9.614 -2.616 -5.880 1.00 0.00 C ATOM 238 CD GLN A 18 10.588 -1.537 -6.355 1.00 0.00 C ATOM 239 OE1 GLN A 18 10.836 -1.403 -7.537 1.00 0.00 O ATOM 240 NE2 GLN A 18 11.153 -0.754 -5.477 1.00 0.00 N ATOM 0 H GLN A 18 7.394 -3.802 -7.387 1.00 0.00 H new ATOM 0 HA GLN A 18 7.689 -3.724 -4.586 1.00 0.00 H new ATOM 0 HB2 GLN A 18 7.908 -1.659 -6.801 1.00 0.00 H new ATOM 0 HB3 GLN A 18 8.166 -1.197 -5.130 1.00 0.00 H new ATOM 0 HG2 GLN A 18 9.910 -2.980 -4.896 1.00 0.00 H new ATOM 0 HG3 GLN A 18 9.642 -3.469 -6.558 1.00 0.00 H new ATOM 0 HE21 GLN A 18 10.945 -0.866 -4.485 1.00 0.00 H new ATOM 0 HE22 GLN A 18 11.803 -0.030 -5.783 1.00 0.00 H new ATOM 249 N ALA A 19 5.735 -1.213 -5.022 1.00 0.00 N ATOM 250 CA ALA A 19 4.507 -0.555 -4.486 1.00 0.00 C ATOM 251 C ALA A 19 4.239 -1.064 -3.063 1.00 0.00 C ATOM 252 O ALA A 19 5.106 -1.006 -2.214 1.00 0.00 O ATOM 253 CB ALA A 19 3.323 -0.876 -5.398 1.00 0.00 C ATOM 0 H ALA A 19 6.362 -0.602 -5.545 1.00 0.00 H new ATOM 0 HA ALA A 19 4.646 0.526 -4.455 1.00 0.00 H new ATOM 0 HB1 ALA A 19 2.424 -0.397 -5.010 1.00 0.00 H new ATOM 0 HB2 ALA A 19 3.527 -0.505 -6.403 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.173 -1.955 -5.433 1.00 0.00 H new ATOM 259 N SER A 20 3.059 -1.571 -2.789 1.00 0.00 N ATOM 260 CA SER A 20 2.771 -2.083 -1.418 1.00 0.00 C ATOM 261 C SER A 20 3.340 -1.105 -0.389 1.00 0.00 C ATOM 262 O SER A 20 2.902 0.025 -0.296 1.00 0.00 O ATOM 263 CB SER A 20 3.397 -3.475 -1.264 1.00 0.00 C ATOM 264 OG SER A 20 2.606 -4.422 -1.971 1.00 0.00 O ATOM 0 H SER A 20 2.290 -1.650 -3.454 1.00 0.00 H new ATOM 0 HA SER A 20 1.696 -2.166 -1.257 1.00 0.00 H new ATOM 0 HB2 SER A 20 4.416 -3.474 -1.650 1.00 0.00 H new ATOM 0 HB3 SER A 20 3.456 -3.746 -0.210 1.00 0.00 H new ATOM 0 HG SER A 20 3.081 -5.278 -2.013 1.00 0.00 H new ATOM 270 N CYS A 21 4.303 -1.517 0.382 1.00 0.00 N ATOM 271 CA CYS A 21 4.890 -0.588 1.391 1.00 0.00 C ATOM 272 C CYS A 21 5.410 0.657 0.670 1.00 0.00 C ATOM 273 O CYS A 21 4.988 0.948 -0.429 1.00 0.00 O ATOM 274 CB CYS A 21 6.018 -1.279 2.169 1.00 0.00 C ATOM 275 SG CYS A 21 7.532 -1.357 1.171 1.00 0.00 S ATOM 0 H CYS A 21 4.710 -2.452 0.360 1.00 0.00 H new ATOM 0 HA CYS A 21 4.125 -0.297 2.111 1.00 0.00 H new ATOM 0 HB2 CYS A 21 6.214 -0.736 3.094 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.709 -2.286 2.449 1.00 0.00 H new ATOM 280 N GLU A 22 6.299 1.410 1.278 1.00 0.00 N ATOM 281 CA GLU A 22 6.802 2.658 0.618 1.00 0.00 C ATOM 282 C GLU A 22 5.614 3.332 -0.069 1.00 0.00 C ATOM 283 O GLU A 22 5.741 3.942 -1.110 1.00 0.00 O ATOM 284 CB GLU A 22 7.884 2.317 -0.411 1.00 0.00 C ATOM 285 CG GLU A 22 7.406 1.169 -1.294 1.00 0.00 C ATOM 286 CD GLU A 22 8.450 0.885 -2.376 1.00 0.00 C ATOM 287 OE1 GLU A 22 9.522 0.417 -2.029 1.00 0.00 O ATOM 288 OE2 GLU A 22 8.159 1.141 -3.533 1.00 0.00 O ATOM 0 H GLU A 22 6.695 1.215 2.197 1.00 0.00 H new ATOM 0 HA GLU A 22 7.243 3.326 1.358 1.00 0.00 H new ATOM 0 HB2 GLU A 22 8.107 3.191 -1.023 1.00 0.00 H new ATOM 0 HB3 GLU A 22 8.808 2.039 0.096 1.00 0.00 H new ATOM 0 HG2 GLU A 22 7.241 0.277 -0.690 1.00 0.00 H new ATOM 0 HG3 GLU A 22 6.451 1.424 -1.754 1.00 0.00 H new ATOM 295 N CYS A 23 4.459 3.169 0.536 1.00 0.00 N ATOM 296 CA CYS A 23 3.166 3.719 0.016 1.00 0.00 C ATOM 297 C CYS A 23 3.338 4.572 -1.245 1.00 0.00 C ATOM 298 O CYS A 23 4.089 5.527 -1.249 1.00 0.00 O ATOM 299 CB CYS A 23 2.513 4.569 1.108 1.00 0.00 C ATOM 300 SG CYS A 23 1.477 3.523 2.168 1.00 0.00 S ATOM 0 H CYS A 23 4.359 2.652 1.410 1.00 0.00 H new ATOM 0 HA CYS A 23 2.540 2.869 -0.255 1.00 0.00 H new ATOM 0 HB2 CYS A 23 3.280 5.061 1.706 1.00 0.00 H new ATOM 0 HB3 CYS A 23 1.909 5.355 0.656 1.00 0.00 H new ATOM 305 N PRO A 24 2.590 4.199 -2.263 1.00 0.00 N ATOM 306 CA PRO A 24 2.613 4.944 -3.548 1.00 0.00 C ATOM 307 C PRO A 24 3.061 6.396 -3.366 1.00 0.00 C ATOM 308 O PRO A 24 2.244 7.282 -3.226 1.00 0.00 O ATOM 309 CB PRO A 24 1.161 4.876 -4.032 1.00 0.00 C ATOM 310 CG PRO A 24 0.548 3.627 -3.379 1.00 0.00 C ATOM 311 CD PRO A 24 1.410 3.309 -2.153 1.00 0.00 C ATOM 0 HA PRO A 24 3.323 4.517 -4.256 1.00 0.00 H new ATOM 0 HB2 PRO A 24 0.613 5.774 -3.745 1.00 0.00 H new ATOM 0 HB3 PRO A 24 1.116 4.809 -5.119 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -0.487 3.809 -3.089 1.00 0.00 H new ATOM 0 HG3 PRO A 24 0.541 2.789 -4.076 1.00 0.00 H new ATOM 0 HD2 PRO A 24 0.863 3.494 -1.229 1.00 0.00 H new ATOM 0 HD3 PRO A 24 1.708 2.261 -2.143 1.00 0.00 H new ATOM 319 N GLU A 25 4.362 6.617 -3.381 1.00 0.00 N ATOM 320 CA GLU A 25 4.952 7.991 -3.219 1.00 0.00 C ATOM 321 C GLU A 25 3.878 9.030 -2.908 1.00 0.00 C ATOM 322 O GLU A 25 3.596 9.909 -3.699 1.00 0.00 O ATOM 323 CB GLU A 25 5.680 8.387 -4.504 1.00 0.00 C ATOM 324 CG GLU A 25 5.004 7.727 -5.708 1.00 0.00 C ATOM 325 CD GLU A 25 5.769 6.458 -6.090 1.00 0.00 C ATOM 326 OE1 GLU A 25 6.772 6.579 -6.774 1.00 0.00 O ATOM 327 OE2 GLU A 25 5.339 5.388 -5.692 1.00 0.00 O ATOM 0 H GLU A 25 5.056 5.880 -3.502 1.00 0.00 H new ATOM 0 HA GLU A 25 5.649 7.962 -2.382 1.00 0.00 H new ATOM 0 HB2 GLU A 25 5.670 9.471 -4.619 1.00 0.00 H new ATOM 0 HB3 GLU A 25 6.725 8.082 -4.450 1.00 0.00 H new ATOM 0 HG2 GLU A 25 3.969 7.482 -5.469 1.00 0.00 H new ATOM 0 HG3 GLU A 25 4.982 8.418 -6.550 1.00 0.00 H new ATOM 334 N GLY A 26 3.275 8.931 -1.761 1.00 0.00 N ATOM 335 CA GLY A 26 2.215 9.904 -1.391 1.00 0.00 C ATOM 336 C GLY A 26 0.988 9.148 -0.886 1.00 0.00 C ATOM 337 O GLY A 26 0.000 9.742 -0.503 1.00 0.00 O ATOM 0 H GLY A 26 3.471 8.216 -1.061 1.00 0.00 H new ATOM 0 HA2 GLY A 26 2.581 10.582 -0.620 1.00 0.00 H new ATOM 0 HA3 GLY A 26 1.950 10.515 -2.253 1.00 0.00 H new ATOM 341 N TYR A 27 1.036 7.840 -0.873 1.00 0.00 N ATOM 342 CA TYR A 27 -0.141 7.074 -0.380 1.00 0.00 C ATOM 343 C TYR A 27 -0.238 7.248 1.141 1.00 0.00 C ATOM 344 O TYR A 27 -1.308 7.229 1.716 1.00 0.00 O ATOM 345 CB TYR A 27 0.001 5.594 -0.716 1.00 0.00 C ATOM 346 CG TYR A 27 -1.274 5.125 -1.374 1.00 0.00 C ATOM 347 CD1 TYR A 27 -1.709 5.728 -2.561 1.00 0.00 C ATOM 348 CD2 TYR A 27 -2.022 4.091 -0.800 1.00 0.00 C ATOM 349 CE1 TYR A 27 -2.892 5.297 -3.173 1.00 0.00 C ATOM 350 CE2 TYR A 27 -3.205 3.660 -1.412 1.00 0.00 C ATOM 351 CZ TYR A 27 -3.640 4.262 -2.599 1.00 0.00 C ATOM 352 OH TYR A 27 -4.806 3.838 -3.202 1.00 0.00 O ATOM 0 H TYR A 27 1.830 7.278 -1.179 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.043 7.451 -0.863 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.850 5.437 -1.381 1.00 0.00 H new ATOM 0 HB3 TYR A 27 0.194 5.018 0.189 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.132 6.526 -3.004 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -1.687 3.626 0.115 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -3.228 5.763 -4.088 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -3.783 2.863 -0.968 1.00 0.00 H new ATOM 0 HH TYR A 27 -5.478 3.646 -2.515 1.00 0.00 H new ATOM 362 N ILE A 28 0.889 7.427 1.785 1.00 0.00 N ATOM 363 CA ILE A 28 0.916 7.623 3.268 1.00 0.00 C ATOM 364 C ILE A 28 0.503 6.340 4.002 1.00 0.00 C ATOM 365 O ILE A 28 -0.659 5.991 4.068 1.00 0.00 O ATOM 366 CB ILE A 28 -0.016 8.787 3.648 1.00 0.00 C ATOM 367 CG1 ILE A 28 0.761 10.095 3.516 1.00 0.00 C ATOM 368 CG2 ILE A 28 -0.501 8.640 5.096 1.00 0.00 C ATOM 369 CD1 ILE A 28 0.584 10.656 2.104 1.00 0.00 C ATOM 0 H ILE A 28 1.806 7.446 1.338 1.00 0.00 H new ATOM 0 HA ILE A 28 1.935 7.863 3.572 1.00 0.00 H new ATOM 0 HB ILE A 28 -0.882 8.782 2.986 1.00 0.00 H new ATOM 0 HG12 ILE A 28 0.406 10.816 4.252 1.00 0.00 H new ATOM 0 HG13 ILE A 28 1.818 9.924 3.721 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -1.159 9.473 5.346 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -1.046 7.702 5.204 1.00 0.00 H new ATOM 0 HG23 ILE A 28 0.357 8.641 5.769 1.00 0.00 H new ATOM 0 HD11 ILE A 28 1.139 11.590 2.011 1.00 0.00 H new ATOM 0 HD12 ILE A 28 0.960 9.936 1.377 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -0.473 10.842 1.916 1.00 0.00 H new ATOM 381 N LEU A 29 1.458 5.652 4.574 1.00 0.00 N ATOM 382 CA LEU A 29 1.146 4.408 5.330 1.00 0.00 C ATOM 383 C LEU A 29 0.157 4.725 6.453 1.00 0.00 C ATOM 384 O LEU A 29 -0.481 5.758 6.462 1.00 0.00 O ATOM 385 CB LEU A 29 2.439 3.857 5.940 1.00 0.00 C ATOM 386 CG LEU A 29 2.853 2.607 5.173 1.00 0.00 C ATOM 387 CD1 LEU A 29 4.239 2.145 5.622 1.00 0.00 C ATOM 388 CD2 LEU A 29 1.843 1.493 5.444 1.00 0.00 C ATOM 0 H LEU A 29 2.446 5.903 4.548 1.00 0.00 H new ATOM 0 HA LEU A 29 0.707 3.671 4.657 1.00 0.00 H new ATOM 0 HB2 LEU A 29 3.228 4.607 5.892 1.00 0.00 H new ATOM 0 HB3 LEU A 29 2.288 3.620 6.993 1.00 0.00 H new ATOM 0 HG LEU A 29 2.881 2.838 4.108 1.00 0.00 H new ATOM 0 HD11 LEU A 29 4.522 1.251 5.066 1.00 0.00 H new ATOM 0 HD12 LEU A 29 4.965 2.936 5.433 1.00 0.00 H new ATOM 0 HD13 LEU A 29 4.219 1.918 6.688 1.00 0.00 H new ATOM 0 HD21 LEU A 29 2.135 0.596 4.897 1.00 0.00 H new ATOM 0 HD22 LEU A 29 1.819 1.275 6.512 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.853 1.812 5.117 1.00 0.00 H new ATOM 400 N ASP A 30 0.033 3.841 7.405 1.00 0.00 N ATOM 401 CA ASP A 30 -0.905 4.082 8.535 1.00 0.00 C ATOM 402 C ASP A 30 -0.502 3.191 9.710 1.00 0.00 C ATOM 403 O ASP A 30 0.209 2.220 9.544 1.00 0.00 O ATOM 404 CB ASP A 30 -2.332 3.743 8.100 1.00 0.00 C ATOM 405 CG ASP A 30 -3.323 4.625 8.862 1.00 0.00 C ATOM 406 OD1 ASP A 30 -3.056 5.809 8.988 1.00 0.00 O ATOM 407 OD2 ASP A 30 -4.331 4.102 9.308 1.00 0.00 O ATOM 0 H ASP A 30 0.544 2.959 7.448 1.00 0.00 H new ATOM 0 HA ASP A 30 -0.863 5.130 8.833 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -2.442 3.898 7.027 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -2.542 2.691 8.294 1.00 0.00 H new ATOM 412 N ASP A 31 -0.946 3.511 10.896 1.00 0.00 N ATOM 413 CA ASP A 31 -0.582 2.674 12.073 1.00 0.00 C ATOM 414 C ASP A 31 -0.717 1.196 11.700 1.00 0.00 C ATOM 415 O ASP A 31 -1.806 0.671 11.586 1.00 0.00 O ATOM 416 CB ASP A 31 -1.519 2.995 13.240 1.00 0.00 C ATOM 417 CG ASP A 31 -0.757 2.853 14.560 1.00 0.00 C ATOM 418 OD1 ASP A 31 -0.056 3.784 14.920 1.00 0.00 O ATOM 419 OD2 ASP A 31 -0.889 1.815 15.188 1.00 0.00 O ATOM 0 H ASP A 31 -1.543 4.313 11.099 1.00 0.00 H new ATOM 0 HA ASP A 31 0.446 2.885 12.368 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -1.908 4.008 13.140 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -2.376 2.322 13.228 1.00 0.00 H new ATOM 424 N GLY A 32 0.383 0.524 11.503 1.00 0.00 N ATOM 425 CA GLY A 32 0.317 -0.917 11.130 1.00 0.00 C ATOM 426 C GLY A 32 1.097 -1.154 9.842 1.00 0.00 C ATOM 427 O GLY A 32 1.008 -2.203 9.235 1.00 0.00 O ATOM 0 H GLY A 32 1.324 0.910 11.584 1.00 0.00 H new ATOM 0 HA2 GLY A 32 0.728 -1.529 11.933 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -0.722 -1.221 10.998 1.00 0.00 H new ATOM 431 N PHE A 33 1.854 -0.188 9.409 1.00 0.00 N ATOM 432 CA PHE A 33 2.624 -0.366 8.153 1.00 0.00 C ATOM 433 C PHE A 33 1.670 -0.810 7.044 1.00 0.00 C ATOM 434 O PHE A 33 2.087 -1.338 6.032 1.00 0.00 O ATOM 435 CB PHE A 33 3.705 -1.429 8.354 1.00 0.00 C ATOM 436 CG PHE A 33 4.908 -0.806 9.024 1.00 0.00 C ATOM 437 CD1 PHE A 33 5.900 -0.192 8.250 1.00 0.00 C ATOM 438 CD2 PHE A 33 5.031 -0.844 10.418 1.00 0.00 C ATOM 439 CE1 PHE A 33 7.015 0.384 8.871 1.00 0.00 C ATOM 440 CE2 PHE A 33 6.146 -0.269 11.039 1.00 0.00 C ATOM 441 CZ PHE A 33 7.138 0.346 10.265 1.00 0.00 C ATOM 0 H PHE A 33 1.972 0.714 9.870 1.00 0.00 H new ATOM 0 HA PHE A 33 3.099 0.576 7.878 1.00 0.00 H new ATOM 0 HB2 PHE A 33 3.318 -2.245 8.964 1.00 0.00 H new ATOM 0 HB3 PHE A 33 3.992 -1.857 7.393 1.00 0.00 H new ATOM 0 HD1 PHE A 33 5.805 -0.163 7.175 1.00 0.00 H new ATOM 0 HD2 PHE A 33 4.265 -1.317 11.015 1.00 0.00 H new ATOM 0 HE1 PHE A 33 7.780 0.858 8.274 1.00 0.00 H new ATOM 0 HE2 PHE A 33 6.241 -0.300 12.114 1.00 0.00 H new ATOM 0 HZ PHE A 33 7.998 0.791 10.744 1.00 0.00 H new ATOM 451 N ILE A 34 0.391 -0.587 7.214 1.00 0.00 N ATOM 452 CA ILE A 34 -0.568 -0.986 6.149 1.00 0.00 C ATOM 453 C ILE A 34 -0.751 0.180 5.200 1.00 0.00 C ATOM 454 O ILE A 34 -1.054 1.284 5.607 1.00 0.00 O ATOM 455 CB ILE A 34 -1.934 -1.335 6.726 1.00 0.00 C ATOM 456 CG1 ILE A 34 -1.795 -2.427 7.793 1.00 0.00 C ATOM 457 CG2 ILE A 34 -2.827 -1.825 5.579 1.00 0.00 C ATOM 458 CD1 ILE A 34 -1.099 -3.648 7.196 1.00 0.00 C ATOM 0 H ILE A 34 -0.024 -0.150 8.037 1.00 0.00 H new ATOM 0 HA ILE A 34 -0.164 -1.862 5.642 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.377 -0.457 7.197 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.223 -2.049 8.641 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.778 -2.706 8.171 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.812 -2.081 5.969 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -2.926 -1.037 4.833 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -2.378 -2.706 5.119 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -1.003 -4.421 7.958 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.688 -4.031 6.363 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.109 -3.364 6.840 1.00 0.00 H new ATOM 470 N CYS A 35 -0.579 -0.048 3.940 1.00 0.00 N ATOM 471 CA CYS A 35 -0.755 1.061 2.973 1.00 0.00 C ATOM 472 C CYS A 35 -2.217 1.105 2.529 1.00 0.00 C ATOM 473 O CYS A 35 -2.851 0.084 2.359 1.00 0.00 O ATOM 474 CB CYS A 35 0.149 0.832 1.768 1.00 0.00 C ATOM 475 SG CYS A 35 0.375 2.400 0.897 1.00 0.00 S ATOM 0 H CYS A 35 -0.325 -0.949 3.535 1.00 0.00 H new ATOM 0 HA CYS A 35 -0.489 2.009 3.440 1.00 0.00 H new ATOM 0 HB2 CYS A 35 1.113 0.438 2.090 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -0.292 0.091 1.101 1.00 0.00 H new ATOM 480 N THR A 36 -2.765 2.274 2.352 1.00 0.00 N ATOM 481 CA THR A 36 -4.191 2.368 1.929 1.00 0.00 C ATOM 482 C THR A 36 -4.596 3.838 1.824 1.00 0.00 C ATOM 483 O THR A 36 -3.816 4.727 2.101 1.00 0.00 O ATOM 484 CB THR A 36 -5.076 1.665 2.964 1.00 0.00 C ATOM 485 OG1 THR A 36 -6.368 2.256 2.963 1.00 0.00 O ATOM 486 CG2 THR A 36 -4.453 1.806 4.354 1.00 0.00 C ATOM 0 H THR A 36 -2.289 3.167 2.481 1.00 0.00 H new ATOM 0 HA THR A 36 -4.316 1.888 0.958 1.00 0.00 H new ATOM 0 HB THR A 36 -5.158 0.608 2.710 1.00 0.00 H new ATOM 0 HG1 THR A 36 -6.883 1.919 3.726 1.00 0.00 H new ATOM 0 HG21 THR A 36 -5.084 1.305 5.088 1.00 0.00 H new ATOM 0 HG22 THR A 36 -3.462 1.351 4.357 1.00 0.00 H new ATOM 0 HG23 THR A 36 -4.368 2.862 4.609 1.00 0.00 H new ATOM 494 N ASP A 37 -5.809 4.101 1.422 1.00 0.00 N ATOM 495 CA ASP A 37 -6.259 5.516 1.298 1.00 0.00 C ATOM 496 C ASP A 37 -7.771 5.545 1.072 1.00 0.00 C ATOM 497 O ASP A 37 -8.500 6.227 1.763 1.00 0.00 O ATOM 498 CB ASP A 37 -5.553 6.172 0.110 1.00 0.00 C ATOM 499 CG ASP A 37 -5.259 7.638 0.433 1.00 0.00 C ATOM 500 OD1 ASP A 37 -6.166 8.444 0.315 1.00 0.00 O ATOM 501 OD2 ASP A 37 -4.130 7.929 0.793 1.00 0.00 O ATOM 0 H ASP A 37 -6.506 3.399 1.175 1.00 0.00 H new ATOM 0 HA ASP A 37 -6.015 6.060 2.210 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -4.625 5.645 -0.111 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -6.178 6.104 -0.780 1.00 0.00 H new ATOM 506 N ILE A 38 -8.242 4.807 0.105 1.00 0.00 N ATOM 507 CA ILE A 38 -9.696 4.776 -0.181 1.00 0.00 C ATOM 508 C ILE A 38 -10.491 4.738 1.131 1.00 0.00 C ATOM 509 O ILE A 38 -10.276 3.891 1.975 1.00 0.00 O ATOM 510 CB ILE A 38 -9.978 3.534 -1.038 1.00 0.00 C ATOM 511 CG1 ILE A 38 -10.992 3.899 -2.131 1.00 0.00 C ATOM 512 CG2 ILE A 38 -10.490 2.367 -0.177 1.00 0.00 C ATOM 513 CD1 ILE A 38 -12.421 3.549 -1.695 1.00 0.00 C ATOM 0 H ILE A 38 -7.672 4.219 -0.503 1.00 0.00 H new ATOM 0 HA ILE A 38 -10.004 5.672 -0.721 1.00 0.00 H new ATOM 0 HB ILE A 38 -9.049 3.204 -1.504 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -10.926 4.964 -2.352 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -10.748 3.367 -3.051 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -10.681 1.502 -0.813 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -9.740 2.110 0.570 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -11.413 2.661 0.322 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -13.119 3.818 -2.488 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -12.490 2.479 -1.498 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -12.670 4.101 -0.789 1.00 0.00 H new ATOM 525 N ASP A 39 -11.410 5.649 1.306 1.00 0.00 N ATOM 526 CA ASP A 39 -12.219 5.663 2.557 1.00 0.00 C ATOM 527 C ASP A 39 -11.292 5.549 3.769 1.00 0.00 C ATOM 528 O ASP A 39 -11.165 4.501 4.369 1.00 0.00 O ATOM 529 CB ASP A 39 -13.192 4.482 2.545 1.00 0.00 C ATOM 530 CG ASP A 39 -14.586 4.964 2.950 1.00 0.00 C ATOM 531 OD1 ASP A 39 -14.665 5.853 3.783 1.00 0.00 O ATOM 532 OD2 ASP A 39 -15.550 4.438 2.420 1.00 0.00 O ATOM 0 H ASP A 39 -11.635 6.384 0.636 1.00 0.00 H new ATOM 0 HA ASP A 39 -12.779 6.596 2.617 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -13.225 4.035 1.552 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -12.850 3.708 3.232 1.00 0.00 H new ATOM 537 N GLU A 40 -10.647 6.621 4.136 1.00 0.00 N ATOM 538 CA GLU A 40 -9.733 6.573 5.311 1.00 0.00 C ATOM 539 C GLU A 40 -10.559 6.601 6.598 1.00 0.00 C ATOM 540 O GLU A 40 -11.457 5.784 6.720 1.00 0.00 O ATOM 541 CB GLU A 40 -8.794 7.781 5.280 1.00 0.00 C ATOM 542 CG GLU A 40 -9.618 9.069 5.214 1.00 0.00 C ATOM 543 CD GLU A 40 -8.810 10.225 5.806 1.00 0.00 C ATOM 544 OE1 GLU A 40 -7.603 10.081 5.918 1.00 0.00 O ATOM 545 OE2 GLU A 40 -9.411 11.234 6.137 1.00 0.00 O ATOM 546 OXT GLU A 40 -10.281 7.440 7.439 1.00 0.00 O ATOM 0 H GLU A 40 -10.713 7.528 3.673 1.00 0.00 H new ATOM 0 HA GLU A 40 -9.144 5.657 5.276 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -8.162 7.786 6.168 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -8.131 7.717 4.417 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -9.884 9.290 4.180 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -10.551 8.945 5.764 1.00 0.00 H new TER 553 GLU A 40