USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 315 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 12 ASN : amide:sc= -5.11! K(o=-6.6!,f=-3.1) USER MOD Set 1.2: A 30 THR OG1 : rot -130:sc= -1.49! USER MOD Single : A 2 THR OG1 : rot -177:sc= 0.0891 USER MOD Single : A 6 SER OG : rot 180:sc= -0.245 USER MOD Single : A 11 SER OG : rot 84:sc= 0.211 USER MOD Single : A 14 ASN : amide:sc= -0.211 K(o=-0.21,f=-1.9!) USER MOD Single : A 21 THR OG1 : rot -139:sc= 0.0115 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -0.33 K(o=-0.33,f=-3.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -8.544 -2.756 3.200 1.00 0.00 N ATOM 2 C THR A 1 -6.252 -3.075 2.306 1.00 0.00 C ATOM 3 O THR A 1 -6.661 -2.880 1.178 1.00 0.00 O ATOM 4 CB THR A 1 -7.487 -4.890 3.527 1.00 0.00 C ATOM 5 OG1 THR A 1 -8.162 -5.190 4.741 1.00 0.00 O ATOM 6 CG2 THR A 1 -6.163 -5.653 3.474 1.00 0.00 C ATOM 16 N THR A 2 -4.978 -3.033 2.581 1.00 0.00 N ATOM 17 CA THR A 2 -3.991 -2.742 1.502 1.00 0.00 C ATOM 18 C THR A 2 -2.874 -3.788 1.528 1.00 0.00 C ATOM 19 O THR A 2 -2.706 -4.504 2.496 1.00 0.00 O ATOM 20 CB THR A 2 -3.441 -1.353 1.827 1.00 0.00 C ATOM 21 OG1 THR A 2 -4.413 -0.621 2.559 1.00 0.00 O ATOM 22 CG2 THR A 2 -3.117 -0.615 0.527 1.00 0.00 C ATOM 0 H THR A 2 -4.577 -3.187 3.506 1.00 0.00 H new ATOM 0 HA THR A 2 -4.437 -2.773 0.508 1.00 0.00 H new ATOM 0 HB THR A 2 -2.534 -1.451 2.423 1.00 0.00 H new ATOM 0 HG1 THR A 2 -4.078 0.283 2.734 1.00 0.00 H new ATOM 0 HG21 THR A 2 -2.725 0.375 0.759 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.372 -1.178 -0.035 1.00 0.00 H new ATOM 0 HG23 THR A 2 -4.023 -0.516 -0.071 1.00 0.00 H new ATOM 30 N CYS A 3 -2.114 -3.891 0.474 1.00 0.00 N ATOM 31 CA CYS A 3 -1.017 -4.901 0.449 1.00 0.00 C ATOM 32 C CYS A 3 0.050 -4.513 -0.583 1.00 0.00 C ATOM 33 O CYS A 3 -0.252 -3.977 -1.631 1.00 0.00 O ATOM 34 CB CYS A 3 -1.702 -6.209 0.053 1.00 0.00 C ATOM 35 SG CYS A 3 -2.773 -5.933 -1.379 1.00 0.00 S ATOM 0 H CYS A 3 -2.203 -3.323 -0.368 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.505 -4.979 1.408 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.953 -6.965 -0.182 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.289 -6.590 0.889 1.00 0.00 H new ATOM 40 N CYS A 4 1.296 -4.781 -0.289 1.00 0.00 N ATOM 41 CA CYS A 4 2.385 -4.428 -1.245 1.00 0.00 C ATOM 42 C CYS A 4 3.238 -5.661 -1.557 1.00 0.00 C ATOM 43 O CYS A 4 3.417 -6.522 -0.718 1.00 0.00 O ATOM 44 CB CYS A 4 3.219 -3.374 -0.521 1.00 0.00 C ATOM 45 SG CYS A 4 2.884 -1.747 -1.234 1.00 0.00 S ATOM 0 H CYS A 4 1.606 -5.230 0.573 1.00 0.00 H new ATOM 0 HA CYS A 4 1.996 -4.062 -2.195 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.980 -3.373 0.542 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.279 -3.610 -0.609 1.00 0.00 H new ATOM 50 N PRO A 5 3.742 -5.698 -2.759 1.00 0.00 N ATOM 51 CA PRO A 5 4.594 -6.831 -3.199 1.00 0.00 C ATOM 52 C PRO A 5 5.974 -6.758 -2.536 1.00 0.00 C ATOM 53 O PRO A 5 6.822 -7.600 -2.756 1.00 0.00 O ATOM 54 CB PRO A 5 4.707 -6.627 -4.708 1.00 0.00 C ATOM 55 CG PRO A 5 4.478 -5.165 -4.918 1.00 0.00 C ATOM 56 CD PRO A 5 3.565 -4.696 -3.816 1.00 0.00 C ATOM 0 HA PRO A 5 4.182 -7.804 -2.932 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.688 -6.930 -5.075 1.00 0.00 H new ATOM 0 HB3 PRO A 5 3.968 -7.223 -5.243 1.00 0.00 H new ATOM 0 HG2 PRO A 5 5.422 -4.620 -4.894 1.00 0.00 H new ATOM 0 HG3 PRO A 5 4.029 -4.982 -5.894 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.836 -3.699 -3.470 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.529 -4.647 -4.150 1.00 0.00 H new ATOM 64 N SER A 6 6.209 -5.759 -1.728 1.00 0.00 N ATOM 65 CA SER A 6 7.537 -5.641 -1.059 1.00 0.00 C ATOM 66 C SER A 6 7.417 -4.813 0.225 1.00 0.00 C ATOM 67 O SER A 6 6.511 -4.019 0.383 1.00 0.00 O ATOM 68 CB SER A 6 8.430 -4.929 -2.074 1.00 0.00 C ATOM 69 OG SER A 6 7.673 -3.930 -2.748 1.00 0.00 O ATOM 0 H SER A 6 5.541 -5.022 -1.503 1.00 0.00 H new ATOM 0 HA SER A 6 7.939 -6.612 -0.771 1.00 0.00 H new ATOM 0 HB2 SER A 6 9.284 -4.476 -1.570 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.828 -5.646 -2.792 1.00 0.00 H new ATOM 0 HG SER A 6 8.244 -3.470 -3.399 1.00 0.00 H new ATOM 75 N ILE A 7 8.332 -4.990 1.140 1.00 0.00 N ATOM 76 CA ILE A 7 8.277 -4.211 2.411 1.00 0.00 C ATOM 77 C ILE A 7 8.396 -2.718 2.112 1.00 0.00 C ATOM 78 O ILE A 7 7.824 -1.887 2.789 1.00 0.00 O ATOM 79 CB ILE A 7 9.479 -4.689 3.225 1.00 0.00 C ATOM 80 CG1 ILE A 7 9.544 -6.216 3.186 1.00 0.00 C ATOM 81 CG2 ILE A 7 9.332 -4.224 4.675 1.00 0.00 C ATOM 82 CD1 ILE A 7 10.795 -6.656 2.422 1.00 0.00 C ATOM 0 H ILE A 7 9.115 -5.640 1.063 1.00 0.00 H new ATOM 0 HA ILE A 7 7.340 -4.359 2.947 1.00 0.00 H new ATOM 0 HB ILE A 7 10.393 -4.273 2.801 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.565 -6.615 4.200 1.00 0.00 H new ATOM 0 HG13 ILE A 7 8.652 -6.616 2.704 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.189 -4.565 5.255 1.00 0.00 H new ATOM 0 HG22 ILE A 7 9.284 -3.135 4.705 1.00 0.00 H new ATOM 0 HG23 ILE A 7 8.418 -4.640 5.100 1.00 0.00 H new ATOM 0 HD11 ILE A 7 10.841 -7.745 2.395 1.00 0.00 H new ATOM 0 HD12 ILE A 7 10.755 -6.269 1.404 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.682 -6.268 2.923 1.00 0.00 H new ATOM 94 N VAL A 8 9.139 -2.376 1.098 1.00 0.00 N ATOM 95 CA VAL A 8 9.304 -0.936 0.745 1.00 0.00 C ATOM 96 C VAL A 8 7.995 -0.377 0.181 1.00 0.00 C ATOM 97 O VAL A 8 7.457 0.592 0.681 1.00 0.00 O ATOM 98 CB VAL A 8 10.399 -0.913 -0.320 1.00 0.00 C ATOM 99 CG1 VAL A 8 10.905 0.519 -0.499 1.00 0.00 C ATOM 100 CG2 VAL A 8 11.559 -1.809 0.122 1.00 0.00 C ATOM 0 H VAL A 8 9.640 -3.030 0.497 1.00 0.00 H new ATOM 0 HA VAL A 8 9.564 -0.325 1.610 1.00 0.00 H new ATOM 0 HB VAL A 8 9.995 -1.278 -1.264 1.00 0.00 H new ATOM 0 HG11 VAL A 8 11.686 0.536 -1.259 1.00 0.00 H new ATOM 0 HG12 VAL A 8 10.081 1.160 -0.812 1.00 0.00 H new ATOM 0 HG13 VAL A 8 11.309 0.883 0.446 1.00 0.00 H new ATOM 0 HG21 VAL A 8 12.341 -1.793 -0.637 1.00 0.00 H new ATOM 0 HG22 VAL A 8 11.963 -1.443 1.066 1.00 0.00 H new ATOM 0 HG23 VAL A 8 11.201 -2.830 0.253 1.00 0.00 H new ATOM 110 N ALA A 9 7.477 -0.980 -0.855 1.00 0.00 N ATOM 111 CA ALA A 9 6.203 -0.483 -1.449 1.00 0.00 C ATOM 112 C ALA A 9 5.210 -0.125 -0.342 1.00 0.00 C ATOM 113 O ALA A 9 4.467 0.831 -0.446 1.00 0.00 O ATOM 114 CB ALA A 9 5.674 -1.650 -2.284 1.00 0.00 C ATOM 0 H ALA A 9 7.881 -1.795 -1.316 1.00 0.00 H new ATOM 0 HA ALA A 9 6.349 0.415 -2.049 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.734 -1.363 -2.756 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.403 -1.907 -3.053 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.507 -2.513 -1.639 1.00 0.00 H new ATOM 120 N ARG A 10 5.196 -0.884 0.719 1.00 0.00 N ATOM 121 CA ARG A 10 4.261 -0.593 1.835 1.00 0.00 C ATOM 122 C ARG A 10 4.860 0.504 2.712 1.00 0.00 C ATOM 123 O ARG A 10 4.162 1.347 3.240 1.00 0.00 O ATOM 124 CB ARG A 10 4.152 -1.931 2.572 1.00 0.00 C ATOM 125 CG ARG A 10 3.841 -1.728 4.055 1.00 0.00 C ATOM 126 CD ARG A 10 4.992 -2.305 4.876 1.00 0.00 C ATOM 127 NE ARG A 10 4.672 -3.754 5.008 1.00 0.00 N ATOM 128 CZ ARG A 10 4.188 -4.219 6.128 1.00 0.00 C ATOM 129 NH1 ARG A 10 2.910 -4.123 6.378 1.00 0.00 N ATOM 130 NH2 ARG A 10 4.981 -4.785 6.994 1.00 0.00 N ATOM 0 H ARG A 10 5.796 -1.697 0.859 1.00 0.00 H new ATOM 0 HA ARG A 10 3.282 -0.231 1.522 1.00 0.00 H new ATOM 0 HB2 ARG A 10 3.370 -2.537 2.115 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.086 -2.483 2.467 1.00 0.00 H new ATOM 0 HG2 ARG A 10 3.714 -0.668 4.274 1.00 0.00 H new ATOM 0 HG3 ARG A 10 2.905 -2.221 4.317 1.00 0.00 H new ATOM 0 HD2 ARG A 10 5.949 -2.155 4.377 1.00 0.00 H new ATOM 0 HD3 ARG A 10 5.063 -1.824 5.852 1.00 0.00 H new ATOM 0 HE ARG A 10 4.831 -4.384 4.222 1.00 0.00 H new ATOM 0 HH11 ARG A 10 2.289 -3.684 5.698 1.00 0.00 H new ATOM 0 HH12 ARG A 10 2.533 -4.487 7.253 1.00 0.00 H new ATOM 0 HH21 ARG A 10 5.979 -4.864 6.796 1.00 0.00 H new ATOM 0 HH22 ARG A 10 4.604 -5.149 7.869 1.00 0.00 H new ATOM 144 N SER A 11 6.153 0.505 2.859 1.00 0.00 N ATOM 145 CA SER A 11 6.806 1.555 3.690 1.00 0.00 C ATOM 146 C SER A 11 6.415 2.941 3.166 1.00 0.00 C ATOM 147 O SER A 11 6.117 3.842 3.925 1.00 0.00 O ATOM 148 CB SER A 11 8.306 1.315 3.526 1.00 0.00 C ATOM 149 OG SER A 11 8.750 0.418 4.536 1.00 0.00 O ATOM 0 H SER A 11 6.788 -0.175 2.440 1.00 0.00 H new ATOM 0 HA SER A 11 6.506 1.511 4.737 1.00 0.00 H new ATOM 0 HB2 SER A 11 8.514 0.902 2.539 1.00 0.00 H new ATOM 0 HB3 SER A 11 8.847 2.258 3.597 1.00 0.00 H new ATOM 0 HG SER A 11 8.591 -0.505 4.247 1.00 0.00 H new ATOM 155 N ASN A 12 6.401 3.115 1.870 1.00 0.00 N ATOM 156 CA ASN A 12 6.014 4.442 1.303 1.00 0.00 C ATOM 157 C ASN A 12 4.504 4.630 1.443 1.00 0.00 C ATOM 158 O ASN A 12 4.040 5.616 1.977 1.00 0.00 O ATOM 159 CB ASN A 12 6.401 4.404 -0.178 1.00 0.00 C ATOM 160 CG ASN A 12 7.700 3.619 -0.371 1.00 0.00 C ATOM 161 OD1 ASN A 12 8.768 4.095 -0.038 1.00 0.00 O ATOM 162 ND2 ASN A 12 7.649 2.429 -0.901 1.00 0.00 N ATOM 0 H ASN A 12 6.639 2.400 1.183 1.00 0.00 H new ATOM 0 HA ASN A 12 6.510 5.264 1.819 1.00 0.00 H new ATOM 0 HB2 ASN A 12 5.601 3.943 -0.758 1.00 0.00 H new ATOM 0 HB3 ASN A 12 6.523 5.420 -0.554 1.00 0.00 H new ATOM 0 HD21 ASN A 12 8.507 1.894 -1.037 1.00 0.00 H new ATOM 0 HD22 ASN A 12 6.751 2.033 -1.179 1.00 0.00 H new ATOM 169 N PHE A 13 3.736 3.684 0.973 1.00 0.00 N ATOM 170 CA PHE A 13 2.255 3.798 1.089 1.00 0.00 C ATOM 171 C PHE A 13 1.891 4.313 2.484 1.00 0.00 C ATOM 172 O PHE A 13 0.970 5.085 2.657 1.00 0.00 O ATOM 173 CB PHE A 13 1.741 2.365 0.883 1.00 0.00 C ATOM 174 CG PHE A 13 0.404 2.182 1.564 1.00 0.00 C ATOM 175 CD1 PHE A 13 0.092 0.962 2.176 1.00 0.00 C ATOM 176 CD2 PHE A 13 -0.520 3.233 1.587 1.00 0.00 C ATOM 177 CE1 PHE A 13 -1.145 0.794 2.810 1.00 0.00 C ATOM 178 CE2 PHE A 13 -1.754 3.066 2.221 1.00 0.00 C ATOM 179 CZ PHE A 13 -2.068 1.846 2.833 1.00 0.00 C ATOM 0 H PHE A 13 4.071 2.837 0.514 1.00 0.00 H new ATOM 0 HA PHE A 13 1.821 4.491 0.369 1.00 0.00 H new ATOM 0 HB2 PHE A 13 1.645 2.156 -0.182 1.00 0.00 H new ATOM 0 HB3 PHE A 13 2.461 1.652 1.284 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.805 0.151 2.159 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -0.279 4.174 1.114 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.387 -0.147 3.281 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.466 3.878 2.239 1.00 0.00 H new ATOM 0 HZ PHE A 13 -3.022 1.717 3.323 1.00 0.00 H new ATOM 189 N ASN A 14 2.619 3.889 3.475 1.00 0.00 N ATOM 190 CA ASN A 14 2.331 4.348 4.867 1.00 0.00 C ATOM 191 C ASN A 14 2.781 5.797 5.020 1.00 0.00 C ATOM 192 O ASN A 14 2.202 6.574 5.753 1.00 0.00 O ATOM 193 CB ASN A 14 3.151 3.426 5.772 1.00 0.00 C ATOM 194 CG ASN A 14 2.290 2.237 6.200 1.00 0.00 C ATOM 195 OD1 ASN A 14 1.089 2.361 6.339 1.00 0.00 O ATOM 196 ND2 ASN A 14 2.855 1.080 6.414 1.00 0.00 N ATOM 0 H ASN A 14 3.403 3.243 3.385 1.00 0.00 H new ATOM 0 HA ASN A 14 1.271 4.306 5.116 1.00 0.00 H new ATOM 0 HB2 ASN A 14 4.038 3.075 5.244 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.497 3.973 6.649 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.289 0.281 6.698 1.00 0.00 H new ATOM 0 HD22 ASN A 14 3.863 0.975 6.297 1.00 0.00 H new ATOM 203 N VAL A 15 3.806 6.162 4.310 1.00 0.00 N ATOM 204 CA VAL A 15 4.314 7.556 4.372 1.00 0.00 C ATOM 205 C VAL A 15 3.322 8.490 3.667 1.00 0.00 C ATOM 206 O VAL A 15 3.290 9.680 3.906 1.00 0.00 O ATOM 207 CB VAL A 15 5.664 7.478 3.639 1.00 0.00 C ATOM 208 CG1 VAL A 15 5.741 8.489 2.487 1.00 0.00 C ATOM 209 CG2 VAL A 15 6.780 7.762 4.637 1.00 0.00 C ATOM 0 H VAL A 15 4.321 5.546 3.681 1.00 0.00 H new ATOM 0 HA VAL A 15 4.429 7.949 5.382 1.00 0.00 H new ATOM 0 HB VAL A 15 5.770 6.480 3.215 1.00 0.00 H new ATOM 0 HG11 VAL A 15 6.709 8.404 1.993 1.00 0.00 H new ATOM 0 HG12 VAL A 15 4.948 8.283 1.769 1.00 0.00 H new ATOM 0 HG13 VAL A 15 5.621 9.499 2.880 1.00 0.00 H new ATOM 0 HG21 VAL A 15 7.743 7.710 4.130 1.00 0.00 H new ATOM 0 HG22 VAL A 15 6.646 8.758 5.059 1.00 0.00 H new ATOM 0 HG23 VAL A 15 6.750 7.022 5.437 1.00 0.00 H new ATOM 219 N CYS A 16 2.524 7.948 2.794 1.00 0.00 N ATOM 220 CA CYS A 16 1.539 8.776 2.055 1.00 0.00 C ATOM 221 C CYS A 16 0.298 9.036 2.913 1.00 0.00 C ATOM 222 O CYS A 16 -0.307 10.086 2.845 1.00 0.00 O ATOM 223 CB CYS A 16 1.186 7.928 0.844 1.00 0.00 C ATOM 224 SG CYS A 16 1.722 8.773 -0.660 1.00 0.00 S ATOM 0 H CYS A 16 2.513 6.955 2.559 1.00 0.00 H new ATOM 0 HA CYS A 16 1.932 9.756 1.784 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.667 6.953 0.917 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.111 7.751 0.811 1.00 0.00 H new ATOM 229 N ARG A 17 -0.079 8.092 3.729 1.00 0.00 N ATOM 230 CA ARG A 17 -1.271 8.301 4.596 1.00 0.00 C ATOM 231 C ARG A 17 -0.905 9.256 5.732 1.00 0.00 C ATOM 232 O ARG A 17 -1.743 9.675 6.506 1.00 0.00 O ATOM 233 CB ARG A 17 -1.618 6.916 5.142 1.00 0.00 C ATOM 234 CG ARG A 17 -3.051 6.923 5.681 1.00 0.00 C ATOM 235 CD ARG A 17 -4.039 7.008 4.514 1.00 0.00 C ATOM 236 NE ARG A 17 -5.381 7.107 5.154 1.00 0.00 N ATOM 237 CZ ARG A 17 -6.455 7.164 4.414 1.00 0.00 C ATOM 238 NH1 ARG A 17 -6.628 6.305 3.447 1.00 0.00 N ATOM 239 NH2 ARG A 17 -7.358 8.077 4.644 1.00 0.00 N ATOM 0 H ARG A 17 0.384 7.189 3.833 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.113 8.738 4.059 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -1.518 6.168 4.356 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -0.922 6.641 5.934 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -3.236 6.020 6.262 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -3.193 7.769 6.353 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -3.836 7.876 3.887 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -3.971 6.129 3.874 1.00 0.00 H new ATOM 0 HE ARG A 17 -5.461 7.130 6.171 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.924 5.589 3.269 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.467 6.350 2.869 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -7.225 8.746 5.402 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.197 8.121 4.066 1.00 0.00 H new ATOM 253 N LEU A 18 0.350 9.605 5.831 1.00 0.00 N ATOM 254 CA LEU A 18 0.794 10.529 6.895 1.00 0.00 C ATOM 255 C LEU A 18 0.295 11.945 6.595 1.00 0.00 C ATOM 256 O LEU A 18 -0.410 12.538 7.388 1.00 0.00 O ATOM 257 CB LEU A 18 2.315 10.456 6.817 1.00 0.00 C ATOM 258 CG LEU A 18 2.860 9.747 8.056 1.00 0.00 C ATOM 259 CD1 LEU A 18 4.365 9.524 7.894 1.00 0.00 C ATOM 260 CD2 LEU A 18 2.600 10.610 9.293 1.00 0.00 C ATOM 0 H LEU A 18 1.090 9.281 5.208 1.00 0.00 H new ATOM 0 HA LEU A 18 0.415 10.272 7.884 1.00 0.00 H new ATOM 0 HB2 LEU A 18 2.617 9.921 5.917 1.00 0.00 H new ATOM 0 HB3 LEU A 18 2.734 11.460 6.747 1.00 0.00 H new ATOM 0 HG LEU A 18 2.361 8.785 8.174 1.00 0.00 H new ATOM 0 HD11 LEU A 18 4.755 9.018 8.777 1.00 0.00 H new ATOM 0 HD12 LEU A 18 4.549 8.909 7.013 1.00 0.00 H new ATOM 0 HD13 LEU A 18 4.865 10.486 7.776 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.989 10.105 10.177 1.00 0.00 H new ATOM 0 HD22 LEU A 18 3.098 11.572 9.177 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.528 10.768 9.407 1.00 0.00 H new ATOM 272 N PRO A 19 0.675 12.436 5.446 1.00 0.00 N ATOM 273 CA PRO A 19 0.256 13.793 5.020 1.00 0.00 C ATOM 274 C PRO A 19 -1.234 13.808 4.669 1.00 0.00 C ATOM 275 O PRO A 19 -2.071 14.117 5.494 1.00 0.00 O ATOM 276 CB PRO A 19 1.117 14.065 3.789 1.00 0.00 C ATOM 277 CG PRO A 19 1.481 12.713 3.263 1.00 0.00 C ATOM 278 CD PRO A 19 1.526 11.781 4.445 1.00 0.00 C ATOM 0 HA PRO A 19 0.387 14.547 5.796 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.570 14.643 3.045 1.00 0.00 H new ATOM 0 HB3 PRO A 19 2.006 14.640 4.049 1.00 0.00 H new ATOM 0 HG2 PRO A 19 0.748 12.373 2.531 1.00 0.00 H new ATOM 0 HG3 PRO A 19 2.446 12.742 2.758 1.00 0.00 H new ATOM 0 HD2 PRO A 19 1.150 10.791 4.187 1.00 0.00 H new ATOM 0 HD3 PRO A 19 2.544 11.650 4.811 1.00 0.00 H new ATOM 286 N GLY A 20 -1.575 13.476 3.455 1.00 0.00 N ATOM 287 CA GLY A 20 -3.011 13.472 3.059 1.00 0.00 C ATOM 288 C GLY A 20 -3.191 12.622 1.801 1.00 0.00 C ATOM 289 O GLY A 20 -4.139 12.790 1.059 1.00 0.00 O ATOM 0 H GLY A 20 -0.921 13.207 2.720 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.622 13.074 3.870 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.351 14.491 2.874 1.00 0.00 H new ATOM 293 N THR A 21 -2.290 11.714 1.551 1.00 0.00 N ATOM 294 CA THR A 21 -2.411 10.864 0.344 1.00 0.00 C ATOM 295 C THR A 21 -3.325 9.680 0.602 1.00 0.00 C ATOM 296 O THR A 21 -3.092 8.892 1.497 1.00 0.00 O ATOM 297 CB THR A 21 -1.021 10.321 0.059 1.00 0.00 C ATOM 298 OG1 THR A 21 -0.066 11.372 0.124 1.00 0.00 O ATOM 299 CG2 THR A 21 -1.021 9.687 -1.335 1.00 0.00 C ATOM 0 H THR A 21 -1.475 11.527 2.134 1.00 0.00 H new ATOM 0 HA THR A 21 -2.819 11.447 -0.481 1.00 0.00 H new ATOM 0 HB THR A 21 -0.754 9.571 0.803 1.00 0.00 H new ATOM 0 HG1 THR A 21 0.584 11.269 -0.602 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.029 9.292 -1.555 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.749 8.877 -1.366 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.284 10.440 -2.077 1.00 0.00 H new ATOM 307 N PRO A 22 -4.300 9.564 -0.231 1.00 0.00 N ATOM 308 CA PRO A 22 -5.220 8.430 -0.141 1.00 0.00 C ATOM 309 C PRO A 22 -4.485 7.164 -0.577 1.00 0.00 C ATOM 310 O PRO A 22 -3.952 7.077 -1.671 1.00 0.00 O ATOM 311 CB PRO A 22 -6.347 8.794 -1.100 1.00 0.00 C ATOM 312 CG PRO A 22 -5.733 9.760 -2.063 1.00 0.00 C ATOM 313 CD PRO A 22 -4.633 10.475 -1.316 1.00 0.00 C ATOM 0 HA PRO A 22 -5.601 8.240 0.862 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -6.729 7.912 -1.614 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.187 9.243 -0.571 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -5.335 9.239 -2.933 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -6.477 10.468 -2.428 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -3.772 10.665 -1.957 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -4.968 11.441 -0.938 1.00 0.00 H new ATOM 321 N GLU A 23 -4.435 6.204 0.294 1.00 0.00 N ATOM 322 CA GLU A 23 -3.732 4.920 -0.001 1.00 0.00 C ATOM 323 C GLU A 23 -3.863 4.537 -1.480 1.00 0.00 C ATOM 324 O GLU A 23 -3.009 3.875 -2.034 1.00 0.00 O ATOM 325 CB GLU A 23 -4.447 3.890 0.875 1.00 0.00 C ATOM 326 CG GLU A 23 -5.955 3.979 0.634 1.00 0.00 C ATOM 327 CD GLU A 23 -6.684 3.082 1.634 1.00 0.00 C ATOM 328 OE1 GLU A 23 -6.219 2.982 2.757 1.00 0.00 O ATOM 329 OE2 GLU A 23 -7.696 2.512 1.261 1.00 0.00 O ATOM 0 H GLU A 23 -4.859 6.251 1.220 1.00 0.00 H new ATOM 0 HA GLU A 23 -2.663 4.986 0.202 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.089 2.887 0.643 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -4.224 4.073 1.926 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -6.291 5.010 0.742 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -6.190 3.672 -0.385 1.00 0.00 H new ATOM 336 N ALA A 24 -4.923 4.942 -2.125 1.00 0.00 N ATOM 337 CA ALA A 24 -5.099 4.593 -3.564 1.00 0.00 C ATOM 338 C ALA A 24 -4.078 5.345 -4.424 1.00 0.00 C ATOM 339 O ALA A 24 -3.523 4.802 -5.358 1.00 0.00 O ATOM 340 CB ALA A 24 -6.522 5.034 -3.909 1.00 0.00 C ATOM 0 H ALA A 24 -5.674 5.499 -1.718 1.00 0.00 H new ATOM 0 HA ALA A 24 -4.946 3.530 -3.751 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -6.729 4.810 -4.956 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -7.232 4.500 -3.277 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.621 6.106 -3.741 1.00 0.00 H new ATOM 346 N LEU A 25 -3.826 6.591 -4.121 1.00 0.00 N ATOM 347 CA LEU A 25 -2.843 7.365 -4.927 1.00 0.00 C ATOM 348 C LEU A 25 -1.437 6.785 -4.765 1.00 0.00 C ATOM 349 O LEU A 25 -0.696 6.645 -5.721 1.00 0.00 O ATOM 350 CB LEU A 25 -2.896 8.780 -4.355 1.00 0.00 C ATOM 351 CG LEU A 25 -2.987 9.791 -5.496 1.00 0.00 C ATOM 352 CD1 LEU A 25 -4.319 10.538 -5.413 1.00 0.00 C ATOM 353 CD2 LEU A 25 -1.835 10.791 -5.382 1.00 0.00 C ATOM 0 H LEU A 25 -4.258 7.103 -3.352 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.076 7.337 -5.991 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -3.757 8.884 -3.694 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.007 8.974 -3.754 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.924 9.268 -6.450 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -4.383 11.259 -6.228 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -5.141 9.826 -5.493 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.384 11.061 -4.459 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -1.898 11.513 -6.196 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.900 11.313 -4.427 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.885 10.260 -5.442 1.00 0.00 H new ATOM 365 N CYS A 26 -1.053 6.458 -3.562 1.00 0.00 N ATOM 366 CA CYS A 26 0.320 5.909 -3.358 1.00 0.00 C ATOM 367 C CYS A 26 0.357 4.398 -3.587 1.00 0.00 C ATOM 368 O CYS A 26 1.392 3.844 -3.901 1.00 0.00 O ATOM 369 CB CYS A 26 0.683 6.243 -1.917 1.00 0.00 C ATOM 370 SG CYS A 26 2.177 7.260 -1.910 1.00 0.00 S ATOM 0 H CYS A 26 -1.622 6.545 -2.720 1.00 0.00 H new ATOM 0 HA CYS A 26 1.027 6.340 -4.067 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.137 6.775 -1.435 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.847 5.328 -1.348 1.00 0.00 H new ATOM 375 N ALA A 27 -0.746 3.720 -3.449 1.00 0.00 N ATOM 376 CA ALA A 27 -0.720 2.251 -3.684 1.00 0.00 C ATOM 377 C ALA A 27 -0.566 1.999 -5.171 1.00 0.00 C ATOM 378 O ALA A 27 -0.028 1.006 -5.614 1.00 0.00 O ATOM 379 CB ALA A 27 -2.060 1.725 -3.169 1.00 0.00 C ATOM 0 H ALA A 27 -1.651 4.111 -3.188 1.00 0.00 H new ATOM 0 HA ALA A 27 0.107 1.753 -3.177 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -2.107 0.645 -3.313 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.157 1.954 -2.108 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -2.873 2.200 -3.719 1.00 0.00 H new ATOM 385 N THR A 28 -1.022 2.927 -5.928 1.00 0.00 N ATOM 386 CA THR A 28 -0.922 2.827 -7.404 1.00 0.00 C ATOM 387 C THR A 28 0.488 3.232 -7.843 1.00 0.00 C ATOM 388 O THR A 28 1.019 2.729 -8.814 1.00 0.00 O ATOM 389 CB THR A 28 -1.987 3.816 -7.910 1.00 0.00 C ATOM 390 OG1 THR A 28 -3.079 3.091 -8.456 1.00 0.00 O ATOM 391 CG2 THR A 28 -1.409 4.746 -8.980 1.00 0.00 C ATOM 0 H THR A 28 -1.473 3.776 -5.588 1.00 0.00 H new ATOM 0 HA THR A 28 -1.088 1.823 -7.795 1.00 0.00 H new ATOM 0 HB THR A 28 -2.322 4.424 -7.069 1.00 0.00 H new ATOM 0 HG1 THR A 28 -3.760 3.718 -8.778 1.00 0.00 H new ATOM 0 HG21 THR A 28 -2.183 5.434 -9.320 1.00 0.00 H new ATOM 0 HG22 THR A 28 -0.578 5.313 -8.559 1.00 0.00 H new ATOM 0 HG23 THR A 28 -1.054 4.154 -9.823 1.00 0.00 H new ATOM 399 N TYR A 29 1.091 4.146 -7.135 1.00 0.00 N ATOM 400 CA TYR A 29 2.461 4.592 -7.515 1.00 0.00 C ATOM 401 C TYR A 29 3.517 3.801 -6.742 1.00 0.00 C ATOM 402 O TYR A 29 4.580 3.506 -7.252 1.00 0.00 O ATOM 403 CB TYR A 29 2.519 6.072 -7.135 1.00 0.00 C ATOM 404 CG TYR A 29 3.937 6.566 -7.282 1.00 0.00 C ATOM 405 CD1 TYR A 29 4.477 7.442 -6.333 1.00 0.00 C ATOM 406 CD2 TYR A 29 4.713 6.143 -8.367 1.00 0.00 C ATOM 407 CE1 TYR A 29 5.795 7.894 -6.470 1.00 0.00 C ATOM 408 CE2 TYR A 29 6.030 6.596 -8.503 1.00 0.00 C ATOM 409 CZ TYR A 29 6.571 7.472 -7.555 1.00 0.00 C ATOM 410 OH TYR A 29 7.871 7.916 -7.688 1.00 0.00 O ATOM 0 H TYR A 29 0.696 4.602 -6.312 1.00 0.00 H new ATOM 0 HA TYR A 29 2.661 4.433 -8.575 1.00 0.00 H new ATOM 0 HB2 TYR A 29 1.852 6.650 -7.774 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.177 6.210 -6.109 1.00 0.00 H new ATOM 0 HD1 TYR A 29 3.878 7.769 -5.496 1.00 0.00 H new ATOM 0 HD2 TYR A 29 4.296 5.467 -9.099 1.00 0.00 H new ATOM 0 HE1 TYR A 29 6.213 8.569 -5.738 1.00 0.00 H new ATOM 0 HE2 TYR A 29 6.629 6.269 -9.340 1.00 0.00 H new ATOM 0 HH TYR A 29 8.269 7.527 -8.495 1.00 0.00 H new ATOM 420 N THR A 30 3.241 3.459 -5.514 1.00 0.00 N ATOM 421 CA THR A 30 4.242 2.695 -4.721 1.00 0.00 C ATOM 422 C THR A 30 4.162 1.198 -5.051 1.00 0.00 C ATOM 423 O THR A 30 5.031 0.430 -4.692 1.00 0.00 O ATOM 424 CB THR A 30 3.900 2.984 -3.254 1.00 0.00 C ATOM 425 OG1 THR A 30 5.085 2.901 -2.475 1.00 0.00 O ATOM 426 CG2 THR A 30 2.883 1.977 -2.730 1.00 0.00 C ATOM 0 H THR A 30 2.370 3.674 -5.028 1.00 0.00 H new ATOM 0 HA THR A 30 5.267 2.991 -4.947 1.00 0.00 H new ATOM 0 HB THR A 30 3.471 3.983 -3.183 1.00 0.00 H new ATOM 0 HG1 THR A 30 4.925 2.328 -1.696 1.00 0.00 H new ATOM 0 HG21 THR A 30 2.654 2.200 -1.688 1.00 0.00 H new ATOM 0 HG22 THR A 30 1.971 2.039 -3.323 1.00 0.00 H new ATOM 0 HG23 THR A 30 3.296 0.971 -2.804 1.00 0.00 H new ATOM 434 N GLY A 31 3.136 0.779 -5.747 1.00 0.00 N ATOM 435 CA GLY A 31 3.030 -0.665 -6.109 1.00 0.00 C ATOM 436 C GLY A 31 2.092 -1.385 -5.140 1.00 0.00 C ATOM 437 O GLY A 31 2.113 -2.595 -5.028 1.00 0.00 O ATOM 0 H GLY A 31 2.373 1.370 -6.078 1.00 0.00 H new ATOM 0 HA2 GLY A 31 2.658 -0.765 -7.129 1.00 0.00 H new ATOM 0 HA3 GLY A 31 4.017 -1.127 -6.083 1.00 0.00 H new ATOM 441 N CYS A 32 1.265 -0.658 -4.447 1.00 0.00 N ATOM 442 CA CYS A 32 0.322 -1.309 -3.495 1.00 0.00 C ATOM 443 C CYS A 32 -1.088 -1.326 -4.085 1.00 0.00 C ATOM 444 O CYS A 32 -1.319 -0.860 -5.182 1.00 0.00 O ATOM 445 CB CYS A 32 0.361 -0.438 -2.240 1.00 0.00 C ATOM 446 SG CYS A 32 0.931 -1.428 -0.839 1.00 0.00 S ATOM 0 H CYS A 32 1.200 0.359 -4.497 1.00 0.00 H new ATOM 0 HA CYS A 32 0.596 -2.343 -3.284 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.027 0.411 -2.394 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.630 -0.033 -2.034 1.00 0.00 H new ATOM 451 N ILE A 33 -2.036 -1.852 -3.366 1.00 0.00 N ATOM 452 CA ILE A 33 -3.428 -1.880 -3.892 1.00 0.00 C ATOM 453 C ILE A 33 -4.426 -1.935 -2.738 1.00 0.00 C ATOM 454 O ILE A 33 -4.183 -2.552 -1.719 1.00 0.00 O ATOM 455 CB ILE A 33 -3.520 -3.143 -4.746 1.00 0.00 C ATOM 456 CG1 ILE A 33 -3.242 -4.371 -3.878 1.00 0.00 C ATOM 457 CG2 ILE A 33 -2.491 -3.076 -5.876 1.00 0.00 C ATOM 458 CD1 ILE A 33 -3.598 -5.637 -4.660 1.00 0.00 C ATOM 0 H ILE A 33 -1.910 -2.262 -2.441 1.00 0.00 H new ATOM 0 HA ILE A 33 -3.662 -0.988 -4.473 1.00 0.00 H new ATOM 0 HB ILE A 33 -4.521 -3.217 -5.171 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -2.192 -4.394 -3.586 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -3.827 -4.321 -2.960 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -2.559 -3.978 -6.484 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -2.690 -2.204 -6.498 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -1.490 -2.998 -5.452 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -3.400 -6.513 -4.043 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -4.654 -5.613 -4.929 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -2.994 -5.687 -5.566 1.00 0.00 H new ATOM 470 N ILE A 34 -5.547 -1.291 -2.891 1.00 0.00 N ATOM 471 CA ILE A 34 -6.568 -1.297 -1.808 1.00 0.00 C ATOM 472 C ILE A 34 -7.614 -2.384 -2.076 1.00 0.00 C ATOM 473 O ILE A 34 -7.991 -2.632 -3.204 1.00 0.00 O ATOM 474 CB ILE A 34 -7.201 0.093 -1.862 1.00 0.00 C ATOM 475 CG1 ILE A 34 -6.247 1.118 -1.240 1.00 0.00 C ATOM 476 CG2 ILE A 34 -8.514 0.087 -1.076 1.00 0.00 C ATOM 477 CD1 ILE A 34 -5.087 1.402 -2.197 1.00 0.00 C ATOM 0 H ILE A 34 -5.802 -0.758 -3.723 1.00 0.00 H new ATOM 0 HA ILE A 34 -6.139 -1.510 -0.829 1.00 0.00 H new ATOM 0 HB ILE A 34 -7.396 0.359 -2.901 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -6.784 2.041 -1.022 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.863 0.741 -0.292 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -8.966 1.078 -1.114 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -9.197 -0.640 -1.515 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -8.316 -0.181 -0.038 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -4.414 2.132 -1.747 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -4.542 0.478 -2.393 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.477 1.799 -3.134 1.00 0.00 H new ATOM 489 N ILE A 35 -8.082 -3.033 -1.046 1.00 0.00 N ATOM 490 CA ILE A 35 -9.102 -4.107 -1.237 1.00 0.00 C ATOM 491 C ILE A 35 -10.045 -4.160 -0.033 1.00 0.00 C ATOM 492 O ILE A 35 -9.678 -3.779 1.061 1.00 0.00 O ATOM 493 CB ILE A 35 -8.300 -5.405 -1.343 1.00 0.00 C ATOM 494 CG1 ILE A 35 -7.534 -5.633 -0.037 1.00 0.00 C ATOM 495 CG2 ILE A 35 -7.311 -5.308 -2.506 1.00 0.00 C ATOM 496 CD1 ILE A 35 -6.529 -6.770 -0.224 1.00 0.00 C ATOM 0 H ILE A 35 -7.803 -2.867 -0.079 1.00 0.00 H new ATOM 0 HA ILE A 35 -9.719 -3.936 -2.119 1.00 0.00 H new ATOM 0 HB ILE A 35 -8.980 -6.238 -1.520 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -7.015 -4.720 0.256 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -8.229 -5.877 0.766 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -6.742 -6.235 -2.578 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -7.857 -5.144 -3.435 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -6.629 -4.475 -2.335 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -5.985 -6.931 0.706 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -7.059 -7.683 -0.497 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -5.826 -6.508 -1.015 1.00 0.00 H new ATOM 508 N PRO A 36 -11.235 -4.636 -0.278 1.00 0.00 N ATOM 509 CA PRO A 36 -12.253 -4.745 0.797 1.00 0.00 C ATOM 510 C PRO A 36 -11.913 -5.903 1.742 1.00 0.00 C ATOM 511 O PRO A 36 -12.688 -6.822 1.916 1.00 0.00 O ATOM 512 CB PRO A 36 -13.546 -5.027 0.038 1.00 0.00 C ATOM 513 CG PRO A 36 -13.113 -5.651 -1.250 1.00 0.00 C ATOM 514 CD PRO A 36 -11.742 -5.112 -1.569 1.00 0.00 C ATOM 0 HA PRO A 36 -12.315 -3.853 1.420 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -14.196 -5.696 0.602 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -14.108 -4.110 -0.138 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -13.088 -6.737 -1.162 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -13.816 -5.412 -2.048 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -11.098 -5.884 -1.990 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -11.791 -4.305 -2.300 1.00 0.00 H new ATOM 522 N GLY A 37 -10.763 -5.863 2.352 1.00 0.00 N ATOM 523 CA GLY A 37 -10.372 -6.957 3.285 1.00 0.00 C ATOM 524 C GLY A 37 -9.938 -8.183 2.486 1.00 0.00 C ATOM 525 O GLY A 37 -10.604 -8.608 1.563 1.00 0.00 O ATOM 0 H GLY A 37 -10.074 -5.118 2.245 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -9.559 -6.625 3.930 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -11.210 -7.212 3.934 1.00 0.00 H new ATOM 529 N ALA A 38 -8.824 -8.750 2.846 1.00 0.00 N ATOM 530 CA ALA A 38 -8.309 -9.959 2.132 1.00 0.00 C ATOM 531 C ALA A 38 -6.832 -10.164 2.467 1.00 0.00 C ATOM 532 O ALA A 38 -6.331 -11.270 2.460 1.00 0.00 O ATOM 533 CB ALA A 38 -8.472 -9.663 0.639 1.00 0.00 C ATOM 0 H ALA A 38 -8.237 -8.426 3.615 1.00 0.00 H new ATOM 0 HA ALA A 38 -8.846 -10.862 2.422 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -8.112 -10.512 0.058 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -9.525 -9.490 0.415 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -7.896 -8.775 0.379 1.00 0.00 H new ATOM 539 N THR A 39 -6.135 -9.100 2.760 1.00 0.00 N ATOM 540 CA THR A 39 -4.687 -9.210 3.097 1.00 0.00 C ATOM 541 C THR A 39 -3.877 -9.591 1.853 1.00 0.00 C ATOM 542 O THR A 39 -2.693 -9.855 1.918 1.00 0.00 O ATOM 543 CB THR A 39 -4.622 -10.282 4.196 1.00 0.00 C ATOM 544 OG1 THR A 39 -3.826 -9.802 5.269 1.00 0.00 O ATOM 545 CG2 THR A 39 -4.020 -11.587 3.662 1.00 0.00 C ATOM 0 H THR A 39 -6.510 -8.152 2.780 1.00 0.00 H new ATOM 0 HA THR A 39 -4.256 -8.271 3.444 1.00 0.00 H new ATOM 0 HB THR A 39 -5.636 -10.487 4.538 1.00 0.00 H new ATOM 0 HG1 THR A 39 -3.783 -10.482 5.974 1.00 0.00 H new ATOM 0 HG21 THR A 39 -3.987 -12.327 4.462 1.00 0.00 H new ATOM 0 HG22 THR A 39 -4.635 -11.964 2.845 1.00 0.00 H new ATOM 0 HG23 THR A 39 -3.009 -11.400 3.299 1.00 0.00 H new ATOM 553 N CYS A 40 -4.516 -9.608 0.725 1.00 0.00 N ATOM 554 CA CYS A 40 -3.810 -9.960 -0.540 1.00 0.00 C ATOM 555 C CYS A 40 -3.178 -11.351 -0.429 1.00 0.00 C ATOM 556 O CYS A 40 -3.263 -11.994 0.597 1.00 0.00 O ATOM 557 CB CYS A 40 -2.733 -8.886 -0.695 1.00 0.00 C ATOM 558 SG CYS A 40 -3.162 -7.792 -2.073 1.00 0.00 S ATOM 0 H CYS A 40 -5.507 -9.392 0.619 1.00 0.00 H new ATOM 0 HA CYS A 40 -4.483 -9.992 -1.397 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -2.644 -8.310 0.226 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.764 -9.351 -0.875 1.00 0.00 H new ATOM 563 N PRO A 41 -2.564 -11.767 -1.501 1.00 0.00 N ATOM 564 CA PRO A 41 -1.907 -13.098 -1.540 1.00 0.00 C ATOM 565 C PRO A 41 -0.650 -13.105 -0.665 1.00 0.00 C ATOM 566 O PRO A 41 -0.413 -12.198 0.108 1.00 0.00 O ATOM 567 CB PRO A 41 -1.538 -13.270 -3.011 1.00 0.00 C ATOM 568 CG PRO A 41 -1.435 -11.876 -3.543 1.00 0.00 C ATOM 569 CD PRO A 41 -2.423 -11.046 -2.771 1.00 0.00 C ATOM 0 HA PRO A 41 -2.544 -13.898 -1.164 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -0.596 -13.807 -3.123 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -2.296 -13.842 -3.545 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -0.424 -11.488 -3.420 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -1.658 -11.851 -4.610 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -2.059 -10.030 -2.617 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -3.376 -10.967 -3.295 1.00 0.00 H new ATOM 577 N GLY A 42 0.158 -14.122 -0.786 1.00 0.00 N ATOM 578 CA GLY A 42 1.401 -14.188 0.033 1.00 0.00 C ATOM 579 C GLY A 42 2.526 -13.441 -0.686 1.00 0.00 C ATOM 580 O GLY A 42 3.649 -13.396 -0.221 1.00 0.00 O ATOM 0 H GLY A 42 0.011 -14.910 -1.417 1.00 0.00 H new ATOM 0 HA2 GLY A 42 1.226 -13.747 1.014 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.687 -15.227 0.197 1.00 0.00 H new ATOM 584 N ASP A 43 2.236 -12.850 -1.814 1.00 0.00 N ATOM 585 CA ASP A 43 3.289 -12.102 -2.559 1.00 0.00 C ATOM 586 C ASP A 43 3.086 -10.599 -2.366 1.00 0.00 C ATOM 587 O ASP A 43 4.018 -9.823 -2.401 1.00 0.00 O ATOM 588 CB ASP A 43 3.086 -12.486 -4.025 1.00 0.00 C ATOM 589 CG ASP A 43 4.196 -13.441 -4.464 1.00 0.00 C ATOM 590 OD1 ASP A 43 3.903 -14.610 -4.655 1.00 0.00 O ATOM 591 OD2 ASP A 43 5.320 -12.987 -4.605 1.00 0.00 O ATOM 0 H ASP A 43 1.315 -12.853 -2.252 1.00 0.00 H new ATOM 0 HA ASP A 43 4.295 -12.340 -2.214 1.00 0.00 H new ATOM 0 HB2 ASP A 43 2.113 -12.959 -4.156 1.00 0.00 H new ATOM 0 HB3 ASP A 43 3.093 -11.593 -4.650 1.00 0.00 H new ATOM 596 N TYR A 44 1.865 -10.189 -2.158 1.00 0.00 N ATOM 597 CA TYR A 44 1.584 -8.741 -1.957 1.00 0.00 C ATOM 598 C TYR A 44 1.342 -8.455 -0.474 1.00 0.00 C ATOM 599 O TYR A 44 1.068 -7.339 -0.084 1.00 0.00 O ATOM 600 CB TYR A 44 0.316 -8.474 -2.766 1.00 0.00 C ATOM 601 CG TYR A 44 0.527 -8.927 -4.189 1.00 0.00 C ATOM 602 CD1 TYR A 44 1.801 -8.849 -4.762 1.00 0.00 C ATOM 603 CD2 TYR A 44 -0.548 -9.421 -4.937 1.00 0.00 C ATOM 604 CE1 TYR A 44 2.001 -9.262 -6.084 1.00 0.00 C ATOM 605 CE2 TYR A 44 -0.350 -9.836 -6.257 1.00 0.00 C ATOM 606 CZ TYR A 44 0.925 -9.756 -6.832 1.00 0.00 C ATOM 607 OH TYR A 44 1.120 -10.164 -8.136 1.00 0.00 O ATOM 0 H TYR A 44 1.047 -10.798 -2.119 1.00 0.00 H new ATOM 0 HA TYR A 44 2.413 -8.108 -2.273 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -0.528 -9.004 -2.325 1.00 0.00 H new ATOM 0 HB3 TYR A 44 0.073 -7.412 -2.743 1.00 0.00 H new ATOM 0 HD1 TYR A 44 2.631 -8.470 -4.184 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -1.531 -9.482 -4.494 1.00 0.00 H new ATOM 0 HE1 TYR A 44 2.984 -9.200 -6.527 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -1.180 -10.218 -6.833 1.00 0.00 H new ATOM 0 HH TYR A 44 0.271 -10.480 -8.510 1.00 0.00 H new ATOM 617 N ALA A 45 1.448 -9.456 0.358 1.00 0.00 N ATOM 618 CA ALA A 45 1.225 -9.242 1.820 1.00 0.00 C ATOM 619 C ALA A 45 2.496 -8.711 2.490 1.00 0.00 C ATOM 620 O ALA A 45 2.742 -8.956 3.655 1.00 0.00 O ATOM 621 CB ALA A 45 0.867 -10.622 2.371 1.00 0.00 C ATOM 0 H ALA A 45 1.679 -10.413 0.090 1.00 0.00 H new ATOM 0 HA ALA A 45 0.443 -8.507 2.010 1.00 0.00 H new ATOM 0 HB1 ALA A 45 0.687 -10.550 3.444 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -0.032 -10.989 1.876 1.00 0.00 H new ATOM 0 HB3 ALA A 45 1.690 -11.312 2.186 1.00 0.00 H new ATOM 627 N ASN A 46 3.303 -7.986 1.768 1.00 0.00 N ATOM 628 CA ASN A 46 4.552 -7.441 2.366 1.00 0.00 C ATOM 629 C ASN A 46 4.483 -5.912 2.419 1.00 0.00 C ATOM 630 O ASN A 46 5.503 -5.301 2.683 1.00 0.00 O ATOM 631 CB ASN A 46 5.667 -7.899 1.427 1.00 0.00 C ATOM 632 CG ASN A 46 6.381 -9.109 2.033 1.00 0.00 C ATOM 633 OD1 ASN A 46 6.161 -9.449 3.177 1.00 0.00 O ATOM 634 ND2 ASN A 46 7.234 -9.779 1.306 1.00 0.00 N ATOM 635 OXT ASN A 46 3.409 -5.380 2.195 1.00 0.00 O ATOM 0 H ASN A 46 3.151 -7.747 0.788 1.00 0.00 H new ATOM 0 HA ASN A 46 4.713 -7.787 3.387 1.00 0.00 H new ATOM 0 HB2 ASN A 46 5.253 -8.158 0.453 1.00 0.00 H new ATOM 0 HB3 ASN A 46 6.377 -7.088 1.266 1.00 0.00 H new ATOM 0 HD21 ASN A 46 7.715 -10.588 1.700 1.00 0.00 H new ATOM 0 HD22 ASN A 46 7.419 -9.494 0.344 1.00 0.00 H new TER 642 ASN A 46