USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 322 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 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.066 USER MOD Single : A 10 TYR OH : rot 144:sc= -0.0845 USER MOD Single : A 12 TYR OH : rot -155:sc= 0.105 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 97:sc= -0.358 USER MOD Single : A 28 LYS NZ :NH3+ -140:sc= 0 (180deg=-0.0343) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 2.957 -8.572 -3.247 1.00 0.00 N ATOM 2 CA ALA A 1 2.992 -7.213 -3.862 1.00 0.00 C ATOM 3 C ALA A 1 2.663 -6.149 -2.811 1.00 0.00 C ATOM 4 O ALA A 1 1.515 -5.934 -2.470 1.00 0.00 O ATOM 5 CB ALA A 1 1.920 -7.243 -4.950 1.00 0.00 C ATOM 0 H1 ALA A 1 3.182 -9.286 -3.969 1.00 0.00 H new ATOM 0 H2 ALA A 1 3.657 -8.624 -2.479 1.00 0.00 H new ATOM 0 H3 ALA A 1 2.008 -8.755 -2.863 1.00 0.00 H new ATOM 0 HA ALA A 1 3.974 -6.967 -4.266 1.00 0.00 H new ATOM 0 HB1 ALA A 1 1.883 -6.276 -5.451 1.00 0.00 H new ATOM 0 HB2 ALA A 1 2.161 -8.019 -5.676 1.00 0.00 H new ATOM 0 HB3 ALA A 1 0.950 -7.455 -4.500 1.00 0.00 H new ATOM 13 N LYS A 2 3.667 -5.488 -2.292 1.00 0.00 N ATOM 14 CA LYS A 2 3.430 -4.440 -1.258 1.00 0.00 C ATOM 15 C LYS A 2 3.078 -3.099 -1.916 1.00 0.00 C ATOM 16 O LYS A 2 3.389 -2.863 -3.071 1.00 0.00 O ATOM 17 CB LYS A 2 4.752 -4.355 -0.487 1.00 0.00 C ATOM 18 CG LYS A 2 5.881 -3.867 -1.410 1.00 0.00 C ATOM 19 CD LYS A 2 7.152 -4.697 -1.170 1.00 0.00 C ATOM 20 CE LYS A 2 7.458 -5.549 -2.406 1.00 0.00 C ATOM 21 NZ LYS A 2 8.396 -6.602 -1.926 1.00 0.00 N ATOM 0 H LYS A 2 4.645 -5.632 -2.543 1.00 0.00 H new ATOM 0 HA LYS A 2 2.592 -4.680 -0.603 1.00 0.00 H new ATOM 0 HB2 LYS A 2 4.645 -3.674 0.358 1.00 0.00 H new ATOM 0 HB3 LYS A 2 5.005 -5.333 -0.078 1.00 0.00 H new ATOM 0 HG2 LYS A 2 5.572 -3.952 -2.452 1.00 0.00 H new ATOM 0 HG3 LYS A 2 6.085 -2.813 -1.223 1.00 0.00 H new ATOM 0 HD2 LYS A 2 7.993 -4.037 -0.955 1.00 0.00 H new ATOM 0 HD3 LYS A 2 7.019 -5.339 -0.299 1.00 0.00 H new ATOM 0 HE2 LYS A 2 6.549 -5.988 -2.818 1.00 0.00 H new ATOM 0 HE3 LYS A 2 7.909 -4.950 -3.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 8.652 -7.226 -2.718 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 9.255 -6.155 -1.546 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 7.937 -7.161 -1.179 1.00 0.00 H new ATOM 35 N TRP A 3 2.436 -2.222 -1.185 1.00 0.00 N ATOM 36 CA TRP A 3 2.059 -0.896 -1.757 1.00 0.00 C ATOM 37 C TRP A 3 2.453 0.227 -0.801 1.00 0.00 C ATOM 38 O TRP A 3 1.897 0.353 0.271 1.00 0.00 O ATOM 39 CB TRP A 3 0.541 -0.944 -1.901 1.00 0.00 C ATOM 40 CG TRP A 3 0.175 -1.634 -3.171 1.00 0.00 C ATOM 41 CD1 TRP A 3 0.315 -2.958 -3.416 1.00 0.00 C ATOM 42 CD2 TRP A 3 -0.393 -1.053 -4.370 1.00 0.00 C ATOM 43 NE1 TRP A 3 -0.133 -3.221 -4.700 1.00 0.00 N ATOM 44 CE2 TRP A 3 -0.578 -2.073 -5.329 1.00 0.00 C ATOM 45 CE3 TRP A 3 -0.759 0.257 -4.709 1.00 0.00 C ATOM 46 CZ2 TRP A 3 -1.112 -1.801 -6.589 1.00 0.00 C ATOM 47 CZ3 TRP A 3 -1.297 0.539 -5.974 1.00 0.00 C ATOM 48 CH2 TRP A 3 -1.472 -0.489 -6.914 1.00 0.00 C ATOM 0 H TRP A 3 2.157 -2.369 -0.215 1.00 0.00 H new ATOM 0 HA TRP A 3 2.561 -0.705 -2.705 1.00 0.00 H new ATOM 0 HB2 TRP A 3 0.103 -1.469 -1.052 1.00 0.00 H new ATOM 0 HB3 TRP A 3 0.134 0.067 -1.896 1.00 0.00 H new ATOM 0 HD1 TRP A 3 0.710 -3.688 -2.725 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -0.134 -4.147 -5.128 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -0.626 1.054 -3.992 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -1.246 -2.596 -7.307 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -1.578 1.551 -6.226 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -1.884 -0.267 -7.887 1.00 0.00 H new ATOM 59 N VAL A 4 3.400 1.045 -1.181 1.00 0.00 N ATOM 60 CA VAL A 4 3.822 2.160 -0.286 1.00 0.00 C ATOM 61 C VAL A 4 2.832 3.321 -0.387 1.00 0.00 C ATOM 62 O VAL A 4 2.101 3.450 -1.348 1.00 0.00 O ATOM 63 CB VAL A 4 5.206 2.587 -0.784 1.00 0.00 C ATOM 64 CG1 VAL A 4 5.723 3.760 0.061 1.00 0.00 C ATOM 65 CG2 VAL A 4 6.177 1.410 -0.666 1.00 0.00 C ATOM 0 H VAL A 4 3.897 0.989 -2.070 1.00 0.00 H new ATOM 0 HA VAL A 4 3.850 1.854 0.760 1.00 0.00 H new ATOM 0 HB VAL A 4 5.132 2.898 -1.826 1.00 0.00 H new ATOM 0 HG11 VAL A 4 6.708 4.060 -0.297 1.00 0.00 H new ATOM 0 HG12 VAL A 4 5.034 4.601 -0.024 1.00 0.00 H new ATOM 0 HG13 VAL A 4 5.794 3.453 1.104 1.00 0.00 H new ATOM 0 HG21 VAL A 4 7.162 1.714 -1.020 1.00 0.00 H new ATOM 0 HG22 VAL A 4 6.247 1.099 0.376 1.00 0.00 H new ATOM 0 HG23 VAL A 4 5.815 0.578 -1.270 1.00 0.00 H new ATOM 75 N LEU A 5 2.812 4.158 0.611 1.00 0.00 N ATOM 76 CA LEU A 5 1.886 5.317 0.614 1.00 0.00 C ATOM 77 C LEU A 5 2.700 6.617 0.611 1.00 0.00 C ATOM 78 O LEU A 5 3.217 7.034 1.627 1.00 0.00 O ATOM 79 CB LEU A 5 1.098 5.158 1.917 1.00 0.00 C ATOM 80 CG LEU A 5 -0.390 5.374 1.664 1.00 0.00 C ATOM 81 CD1 LEU A 5 -1.154 5.154 2.970 1.00 0.00 C ATOM 82 CD2 LEU A 5 -0.630 6.799 1.162 1.00 0.00 C ATOM 0 H LEU A 5 3.408 4.085 1.436 1.00 0.00 H new ATOM 0 HA LEU A 5 1.229 5.356 -0.255 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.263 4.163 2.331 1.00 0.00 H new ATOM 0 HB3 LEU A 5 1.456 5.874 2.656 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.738 4.669 0.909 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -2.220 5.307 2.798 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.985 4.137 3.323 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -0.803 5.862 3.721 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.695 6.947 0.983 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.285 7.512 1.911 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -0.081 6.955 0.233 1.00 0.00 H new ATOM 94 N LYS A 6 2.828 7.249 -0.529 1.00 0.00 N ATOM 95 CA LYS A 6 3.627 8.520 -0.618 1.00 0.00 C ATOM 96 C LYS A 6 3.229 9.522 0.476 1.00 0.00 C ATOM 97 O LYS A 6 4.008 10.376 0.853 1.00 0.00 O ATOM 98 CB LYS A 6 3.309 9.094 -1.997 1.00 0.00 C ATOM 99 CG LYS A 6 4.364 8.628 -3.003 1.00 0.00 C ATOM 100 CD LYS A 6 5.468 9.684 -3.109 1.00 0.00 C ATOM 101 CE LYS A 6 6.760 9.030 -3.609 1.00 0.00 C ATOM 102 NZ LYS A 6 6.826 9.372 -5.057 1.00 0.00 N ATOM 0 H LYS A 6 2.413 6.941 -1.409 1.00 0.00 H new ATOM 0 HA LYS A 6 4.690 8.325 -0.478 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.319 8.770 -2.317 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.290 10.183 -1.953 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.787 7.674 -2.687 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.906 8.466 -3.979 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.162 10.477 -3.792 1.00 0.00 H new ATOM 0 HD3 LYS A 6 5.636 10.148 -2.137 1.00 0.00 H new ATOM 0 HE2 LYS A 6 7.629 9.411 -3.073 1.00 0.00 H new ATOM 0 HE3 LYS A 6 6.741 7.951 -3.458 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 7.685 8.959 -5.472 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 5.989 8.991 -5.542 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 6.850 10.406 -5.169 1.00 0.00 H new ATOM 116 N ILE A 7 2.025 9.426 0.978 1.00 0.00 N ATOM 117 CA ILE A 7 1.574 10.379 2.041 1.00 0.00 C ATOM 118 C ILE A 7 2.282 10.088 3.372 1.00 0.00 C ATOM 119 O ILE A 7 2.382 10.953 4.223 1.00 0.00 O ATOM 120 CB ILE A 7 0.059 10.152 2.175 1.00 0.00 C ATOM 121 CG1 ILE A 7 -0.631 10.389 0.818 1.00 0.00 C ATOM 122 CG2 ILE A 7 -0.525 11.109 3.224 1.00 0.00 C ATOM 123 CD1 ILE A 7 -0.383 11.825 0.335 1.00 0.00 C ATOM 0 H ILE A 7 1.334 8.730 0.699 1.00 0.00 H new ATOM 0 HA ILE A 7 1.810 11.411 1.782 1.00 0.00 H new ATOM 0 HB ILE A 7 -0.116 9.124 2.492 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -0.252 9.680 0.082 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -1.702 10.210 0.911 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -1.598 10.941 3.312 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -0.049 10.927 4.188 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.343 12.139 2.918 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -0.877 11.976 -0.625 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -0.784 12.529 1.065 1.00 0.00 H new ATOM 0 HD13 ILE A 7 0.688 11.991 0.222 1.00 0.00 H new ATOM 135 N THR A 8 2.767 8.883 3.568 1.00 0.00 N ATOM 136 CA THR A 8 3.453 8.557 4.862 1.00 0.00 C ATOM 137 C THR A 8 4.524 7.477 4.679 1.00 0.00 C ATOM 138 O THR A 8 5.594 7.549 5.257 1.00 0.00 O ATOM 139 CB THR A 8 2.344 8.022 5.771 1.00 0.00 C ATOM 140 OG1 THR A 8 1.723 6.906 5.147 1.00 0.00 O ATOM 141 CG2 THR A 8 1.302 9.110 6.019 1.00 0.00 C ATOM 0 H THR A 8 2.719 8.118 2.895 1.00 0.00 H new ATOM 0 HA THR A 8 3.958 9.433 5.268 1.00 0.00 H new ATOM 0 HB THR A 8 2.776 7.719 6.724 1.00 0.00 H new ATOM 0 HG1 THR A 8 1.013 6.560 5.727 1.00 0.00 H new ATOM 0 HG21 THR A 8 0.517 8.721 6.667 1.00 0.00 H new ATOM 0 HG22 THR A 8 1.777 9.966 6.499 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.868 9.421 5.069 1.00 0.00 H new ATOM 149 N GLY A 9 4.234 6.465 3.907 1.00 0.00 N ATOM 150 CA GLY A 9 5.210 5.357 3.708 1.00 0.00 C ATOM 151 C GLY A 9 4.572 4.025 4.142 1.00 0.00 C ATOM 152 O GLY A 9 5.185 2.980 4.044 1.00 0.00 O ATOM 0 H GLY A 9 3.355 6.358 3.401 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.509 5.305 2.661 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.113 5.546 4.288 1.00 0.00 H new ATOM 156 N TYR A 10 3.339 4.050 4.617 1.00 0.00 N ATOM 157 CA TYR A 10 2.653 2.787 5.052 1.00 0.00 C ATOM 158 C TYR A 10 2.751 1.724 3.936 1.00 0.00 C ATOM 159 O TYR A 10 3.007 2.043 2.789 1.00 0.00 O ATOM 160 CB TYR A 10 1.196 3.234 5.334 1.00 0.00 C ATOM 161 CG TYR A 10 0.207 2.100 5.157 1.00 0.00 C ATOM 162 CD1 TYR A 10 -0.258 1.787 3.876 1.00 0.00 C ATOM 163 CD2 TYR A 10 -0.239 1.372 6.263 1.00 0.00 C ATOM 164 CE1 TYR A 10 -1.170 0.745 3.699 1.00 0.00 C ATOM 165 CE2 TYR A 10 -1.154 0.327 6.088 1.00 0.00 C ATOM 166 CZ TYR A 10 -1.618 0.012 4.805 1.00 0.00 C ATOM 167 OH TYR A 10 -2.517 -1.019 4.632 1.00 0.00 O ATOM 0 H TYR A 10 2.780 4.897 4.721 1.00 0.00 H new ATOM 0 HA TYR A 10 3.097 2.320 5.931 1.00 0.00 H new ATOM 0 HB2 TYR A 10 1.126 3.620 6.351 1.00 0.00 H new ATOM 0 HB3 TYR A 10 0.932 4.052 4.664 1.00 0.00 H new ATOM 0 HD1 TYR A 10 0.089 2.352 3.023 1.00 0.00 H new ATOM 0 HD2 TYR A 10 0.122 1.615 7.252 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -1.530 0.504 2.710 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -1.502 -0.236 6.942 1.00 0.00 H new ATOM 0 HH TYR A 10 -2.311 -1.742 5.261 1.00 0.00 H new ATOM 177 N ILE A 11 2.565 0.469 4.271 1.00 0.00 N ATOM 178 CA ILE A 11 2.667 -0.606 3.235 1.00 0.00 C ATOM 179 C ILE A 11 1.512 -1.605 3.356 1.00 0.00 C ATOM 180 O ILE A 11 1.302 -2.197 4.398 1.00 0.00 O ATOM 181 CB ILE A 11 3.991 -1.328 3.521 1.00 0.00 C ATOM 182 CG1 ILE A 11 5.157 -0.323 3.566 1.00 0.00 C ATOM 183 CG2 ILE A 11 4.252 -2.369 2.428 1.00 0.00 C ATOM 184 CD1 ILE A 11 5.294 0.402 2.220 1.00 0.00 C ATOM 0 H ILE A 11 2.348 0.144 5.213 1.00 0.00 H new ATOM 0 HA ILE A 11 2.625 -0.183 2.232 1.00 0.00 H new ATOM 0 HB ILE A 11 3.919 -1.822 4.490 1.00 0.00 H new ATOM 0 HG12 ILE A 11 4.989 0.403 4.361 1.00 0.00 H new ATOM 0 HG13 ILE A 11 6.085 -0.844 3.801 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.192 -2.882 2.631 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.439 -3.094 2.415 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.311 -1.873 1.459 1.00 0.00 H new ATOM 0 HD11 ILE A 11 6.123 1.108 2.270 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.485 -0.327 1.432 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.372 0.940 2.001 1.00 0.00 H new ATOM 196 N TYR A 12 0.789 -1.826 2.285 1.00 0.00 N ATOM 197 CA TYR A 12 -0.320 -2.825 2.322 1.00 0.00 C ATOM 198 C TYR A 12 0.235 -4.165 1.830 1.00 0.00 C ATOM 199 O TYR A 12 0.559 -4.317 0.666 1.00 0.00 O ATOM 200 CB TYR A 12 -1.410 -2.279 1.374 1.00 0.00 C ATOM 201 CG TYR A 12 -2.442 -3.351 1.052 1.00 0.00 C ATOM 202 CD1 TYR A 12 -3.465 -3.643 1.962 1.00 0.00 C ATOM 203 CD2 TYR A 12 -2.369 -4.053 -0.163 1.00 0.00 C ATOM 204 CE1 TYR A 12 -4.415 -4.631 1.658 1.00 0.00 C ATOM 205 CE2 TYR A 12 -3.320 -5.040 -0.464 1.00 0.00 C ATOM 206 CZ TYR A 12 -4.341 -5.325 0.449 1.00 0.00 C ATOM 207 OH TYR A 12 -5.278 -6.295 0.157 1.00 0.00 O ATOM 0 H TYR A 12 0.920 -1.357 1.389 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.735 -2.978 3.318 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -1.902 -1.423 1.835 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -0.950 -1.924 0.452 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -3.523 -3.108 2.898 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -1.580 -3.833 -0.866 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -5.204 -4.854 2.361 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -3.264 -5.578 -1.398 1.00 0.00 H new ATOM 0 HH TYR A 12 -4.900 -6.933 -0.484 1.00 0.00 H new ATOM 217 N ASP A 13 0.346 -5.130 2.703 1.00 0.00 N ATOM 218 CA ASP A 13 0.882 -6.454 2.279 1.00 0.00 C ATOM 219 C ASP A 13 -0.225 -7.235 1.579 1.00 0.00 C ATOM 220 O ASP A 13 -0.947 -7.997 2.190 1.00 0.00 O ATOM 221 CB ASP A 13 1.306 -7.152 3.572 1.00 0.00 C ATOM 222 CG ASP A 13 2.124 -8.400 3.235 1.00 0.00 C ATOM 223 OD1 ASP A 13 3.275 -8.247 2.862 1.00 0.00 O ATOM 224 OD2 ASP A 13 1.584 -9.488 3.354 1.00 0.00 O ATOM 0 H ASP A 13 0.090 -5.059 3.688 1.00 0.00 H new ATOM 0 HA ASP A 13 1.718 -6.371 1.585 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.896 -6.473 4.187 1.00 0.00 H new ATOM 0 HB3 ASP A 13 0.427 -7.427 4.154 1.00 0.00 H new ATOM 229 N GLU A 14 -0.366 -7.032 0.292 1.00 0.00 N ATOM 230 CA GLU A 14 -1.435 -7.740 -0.481 1.00 0.00 C ATOM 231 C GLU A 14 -1.372 -9.256 -0.254 1.00 0.00 C ATOM 232 O GLU A 14 -2.359 -9.948 -0.414 1.00 0.00 O ATOM 233 CB GLU A 14 -1.165 -7.393 -1.949 1.00 0.00 C ATOM 234 CG GLU A 14 -2.314 -7.899 -2.814 1.00 0.00 C ATOM 235 CD GLU A 14 -1.765 -8.448 -4.134 1.00 0.00 C ATOM 236 OE1 GLU A 14 -1.345 -9.592 -4.148 1.00 0.00 O ATOM 237 OE2 GLU A 14 -1.777 -7.712 -5.108 1.00 0.00 O ATOM 0 H GLU A 14 0.217 -6.403 -0.260 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.432 -7.431 -0.167 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.057 -6.314 -2.064 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.227 -7.843 -2.273 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -2.864 -8.678 -2.286 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -3.018 -7.090 -3.010 1.00 0.00 H new ATOM 244 N ASP A 15 -0.233 -9.771 0.144 1.00 0.00 N ATOM 245 CA ASP A 15 -0.131 -11.240 0.407 1.00 0.00 C ATOM 246 C ASP A 15 -1.050 -11.601 1.577 1.00 0.00 C ATOM 247 O ASP A 15 -1.593 -12.687 1.647 1.00 0.00 O ATOM 248 CB ASP A 15 1.333 -11.488 0.774 1.00 0.00 C ATOM 249 CG ASP A 15 1.695 -12.946 0.482 1.00 0.00 C ATOM 250 OD1 ASP A 15 1.331 -13.796 1.278 1.00 0.00 O ATOM 251 OD2 ASP A 15 2.328 -13.187 -0.531 1.00 0.00 O ATOM 0 H ASP A 15 0.625 -9.241 0.297 1.00 0.00 H new ATOM 0 HA ASP A 15 -0.430 -11.844 -0.450 1.00 0.00 H new ATOM 0 HB2 ASP A 15 1.979 -10.821 0.204 1.00 0.00 H new ATOM 0 HB3 ASP A 15 1.497 -11.266 1.829 1.00 0.00 H new ATOM 256 N ALA A 16 -1.231 -10.681 2.492 1.00 0.00 N ATOM 257 CA ALA A 16 -2.117 -10.933 3.665 1.00 0.00 C ATOM 258 C ALA A 16 -3.367 -10.056 3.570 1.00 0.00 C ATOM 259 O ALA A 16 -4.427 -10.417 4.041 1.00 0.00 O ATOM 260 CB ALA A 16 -1.285 -10.529 4.881 1.00 0.00 C ATOM 0 H ALA A 16 -0.797 -9.758 2.474 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.448 -11.970 3.719 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -1.868 -10.685 5.789 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.381 -11.137 4.921 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.012 -9.477 4.802 1.00 0.00 H new ATOM 266 N GLY A 17 -3.238 -8.900 2.971 1.00 0.00 N ATOM 267 CA GLY A 17 -4.404 -7.980 2.846 1.00 0.00 C ATOM 268 C GLY A 17 -4.318 -6.906 3.928 1.00 0.00 C ATOM 269 O GLY A 17 -3.526 -5.988 3.840 1.00 0.00 O ATOM 0 H GLY A 17 -2.370 -8.554 2.562 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.413 -7.518 1.859 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -5.335 -8.539 2.945 1.00 0.00 H new ATOM 273 N ASP A 18 -5.126 -7.015 4.953 1.00 0.00 N ATOM 274 CA ASP A 18 -5.102 -6.000 6.050 1.00 0.00 C ATOM 275 C ASP A 18 -6.064 -6.421 7.171 1.00 0.00 C ATOM 276 O ASP A 18 -7.221 -6.045 7.160 1.00 0.00 O ATOM 277 CB ASP A 18 -5.568 -4.683 5.410 1.00 0.00 C ATOM 278 CG ASP A 18 -4.621 -3.550 5.813 1.00 0.00 C ATOM 279 OD1 ASP A 18 -3.483 -3.570 5.370 1.00 0.00 O ATOM 280 OD2 ASP A 18 -5.047 -2.682 6.555 1.00 0.00 O ATOM 0 H ASP A 18 -5.804 -7.767 5.077 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.110 -5.899 6.491 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -5.590 -4.783 4.325 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -6.584 -4.452 5.730 1.00 0.00 H new ATOM 285 N PRO A 19 -5.560 -7.182 8.115 1.00 0.00 N ATOM 286 CA PRO A 19 -6.408 -7.632 9.247 1.00 0.00 C ATOM 287 C PRO A 19 -6.819 -6.433 10.109 1.00 0.00 C ATOM 288 O PRO A 19 -7.817 -6.475 10.804 1.00 0.00 O ATOM 289 CB PRO A 19 -5.503 -8.598 10.013 1.00 0.00 C ATOM 290 CG PRO A 19 -4.115 -8.191 9.645 1.00 0.00 C ATOM 291 CD PRO A 19 -4.184 -7.688 8.229 1.00 0.00 C ATOM 0 HA PRO A 19 -7.339 -8.104 8.934 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -5.665 -8.524 11.088 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -5.700 -9.632 9.731 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -3.747 -7.415 10.316 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -3.428 -9.034 9.725 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -3.450 -6.903 8.045 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -3.987 -8.483 7.510 1.00 0.00 H new ATOM 299 N ASP A 20 -6.066 -5.360 10.055 1.00 0.00 N ATOM 300 CA ASP A 20 -6.423 -4.151 10.856 1.00 0.00 C ATOM 301 C ASP A 20 -7.602 -3.429 10.197 1.00 0.00 C ATOM 302 O ASP A 20 -8.412 -2.810 10.861 1.00 0.00 O ATOM 303 CB ASP A 20 -5.171 -3.272 10.835 1.00 0.00 C ATOM 304 CG ASP A 20 -5.169 -2.352 12.057 1.00 0.00 C ATOM 305 OD1 ASP A 20 -5.912 -1.384 12.046 1.00 0.00 O ATOM 306 OD2 ASP A 20 -4.427 -2.632 12.984 1.00 0.00 O ATOM 0 H ASP A 20 -5.221 -5.271 9.491 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.722 -4.397 11.875 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.277 -3.895 10.835 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -5.146 -2.679 9.921 1.00 0.00 H new ATOM 311 N ASN A 21 -7.706 -3.516 8.893 1.00 0.00 N ATOM 312 CA ASN A 21 -8.836 -2.849 8.178 1.00 0.00 C ATOM 313 C ASN A 21 -9.971 -3.850 7.906 1.00 0.00 C ATOM 314 O ASN A 21 -10.910 -3.545 7.194 1.00 0.00 O ATOM 315 CB ASN A 21 -8.232 -2.351 6.856 1.00 0.00 C ATOM 316 CG ASN A 21 -8.011 -0.838 6.927 1.00 0.00 C ATOM 317 OD1 ASN A 21 -8.610 -0.090 6.179 1.00 0.00 O ATOM 318 ND2 ASN A 21 -7.172 -0.353 7.801 1.00 0.00 N ATOM 0 H ASN A 21 -7.055 -4.022 8.293 1.00 0.00 H new ATOM 0 HA ASN A 21 -9.267 -2.038 8.764 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -7.286 -2.858 6.663 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -8.898 -2.592 6.027 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -7.019 0.654 7.857 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.670 -0.981 8.429 1.00 0.00 H new ATOM 325 N GLY A 22 -9.898 -5.044 8.462 1.00 0.00 N ATOM 326 CA GLY A 22 -10.976 -6.058 8.228 1.00 0.00 C ATOM 327 C GLY A 22 -11.126 -6.310 6.726 1.00 0.00 C ATOM 328 O GLY A 22 -12.152 -6.018 6.141 1.00 0.00 O ATOM 0 H GLY A 22 -9.138 -5.355 9.066 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.732 -6.988 8.741 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.919 -5.703 8.644 1.00 0.00 H new ATOM 332 N ILE A 23 -10.105 -6.836 6.098 1.00 0.00 N ATOM 333 CA ILE A 23 -10.176 -7.092 4.628 1.00 0.00 C ATOM 334 C ILE A 23 -9.935 -8.571 4.319 1.00 0.00 C ATOM 335 O ILE A 23 -9.486 -9.330 5.157 1.00 0.00 O ATOM 336 CB ILE A 23 -9.066 -6.220 4.022 1.00 0.00 C ATOM 337 CG1 ILE A 23 -9.310 -4.744 4.377 1.00 0.00 C ATOM 338 CG2 ILE A 23 -9.048 -6.380 2.499 1.00 0.00 C ATOM 339 CD1 ILE A 23 -10.682 -4.290 3.857 1.00 0.00 C ATOM 0 H ILE A 23 -9.225 -7.099 6.541 1.00 0.00 H new ATOM 0 HA ILE A 23 -11.157 -6.851 4.218 1.00 0.00 H new ATOM 0 HB ILE A 23 -8.106 -6.538 4.429 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -9.261 -4.610 5.458 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -8.526 -4.124 3.943 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -8.258 -5.758 2.077 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -8.863 -7.424 2.245 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -10.010 -6.072 2.089 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -10.841 -3.243 4.116 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -10.717 -4.405 2.774 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -11.463 -4.899 4.312 1.00 0.00 H new ATOM 351 N SER A 24 -10.232 -8.975 3.112 1.00 0.00 N ATOM 352 CA SER A 24 -10.032 -10.401 2.714 1.00 0.00 C ATOM 353 C SER A 24 -8.536 -10.760 2.745 1.00 0.00 C ATOM 354 O SER A 24 -7.705 -9.930 2.433 1.00 0.00 O ATOM 355 CB SER A 24 -10.569 -10.489 1.284 1.00 0.00 C ATOM 356 OG SER A 24 -11.881 -11.038 1.307 1.00 0.00 O ATOM 0 H SER A 24 -10.608 -8.374 2.379 1.00 0.00 H new ATOM 0 HA SER A 24 -10.539 -11.091 3.388 1.00 0.00 H new ATOM 0 HB2 SER A 24 -10.585 -9.499 0.828 1.00 0.00 H new ATOM 0 HB3 SER A 24 -9.913 -11.111 0.675 1.00 0.00 H new ATOM 0 HG SER A 24 -12.228 -11.094 0.392 1.00 0.00 H new ATOM 362 N PRO A 25 -8.231 -11.990 3.108 1.00 0.00 N ATOM 363 CA PRO A 25 -6.812 -12.426 3.151 1.00 0.00 C ATOM 364 C PRO A 25 -6.292 -12.641 1.727 1.00 0.00 C ATOM 365 O PRO A 25 -6.817 -13.453 0.988 1.00 0.00 O ATOM 366 CB PRO A 25 -6.862 -13.744 3.917 1.00 0.00 C ATOM 367 CG PRO A 25 -8.249 -14.264 3.713 1.00 0.00 C ATOM 368 CD PRO A 25 -9.148 -13.072 3.505 1.00 0.00 C ATOM 0 HA PRO A 25 -6.148 -11.699 3.618 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -6.119 -14.447 3.540 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -6.650 -13.593 4.975 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -8.287 -14.929 2.850 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -8.573 -14.844 4.577 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -9.893 -13.265 2.733 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -9.691 -12.819 4.416 1.00 0.00 H new ATOM 376 N GLY A 26 -5.277 -11.913 1.332 1.00 0.00 N ATOM 377 CA GLY A 26 -4.739 -12.068 -0.050 1.00 0.00 C ATOM 378 C GLY A 26 -5.641 -11.297 -1.009 1.00 0.00 C ATOM 379 O GLY A 26 -6.303 -11.869 -1.855 1.00 0.00 O ATOM 0 H GLY A 26 -4.800 -11.219 1.908 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -3.718 -11.690 -0.104 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -4.704 -13.122 -0.327 1.00 0.00 H new ATOM 383 N THR A 27 -5.681 -9.999 -0.868 1.00 0.00 N ATOM 384 CA THR A 27 -6.549 -9.166 -1.746 1.00 0.00 C ATOM 385 C THR A 27 -5.689 -8.190 -2.557 1.00 0.00 C ATOM 386 O THR A 27 -4.915 -7.431 -2.008 1.00 0.00 O ATOM 387 CB THR A 27 -7.470 -8.423 -0.760 1.00 0.00 C ATOM 388 OG1 THR A 27 -8.447 -9.327 -0.266 1.00 0.00 O ATOM 389 CG2 THR A 27 -8.175 -7.245 -1.443 1.00 0.00 C ATOM 0 H THR A 27 -5.144 -9.477 -0.175 1.00 0.00 H new ATOM 0 HA THR A 27 -7.116 -9.747 -2.473 1.00 0.00 H new ATOM 0 HB THR A 27 -6.861 -8.035 0.056 1.00 0.00 H new ATOM 0 HG1 THR A 27 -8.159 -9.676 0.603 1.00 0.00 H new ATOM 0 HG21 THR A 27 -8.818 -6.739 -0.723 1.00 0.00 H new ATOM 0 HG22 THR A 27 -7.430 -6.544 -1.819 1.00 0.00 H new ATOM 0 HG23 THR A 27 -8.778 -7.613 -2.273 1.00 0.00 H new ATOM 397 N LYS A 28 -5.836 -8.198 -3.856 1.00 0.00 N ATOM 398 CA LYS A 28 -5.047 -7.264 -4.707 1.00 0.00 C ATOM 399 C LYS A 28 -5.384 -5.814 -4.336 1.00 0.00 C ATOM 400 O LYS A 28 -6.531 -5.415 -4.389 1.00 0.00 O ATOM 401 CB LYS A 28 -5.479 -7.565 -6.145 1.00 0.00 C ATOM 402 CG LYS A 28 -4.608 -8.687 -6.713 1.00 0.00 C ATOM 403 CD LYS A 28 -5.297 -10.034 -6.488 1.00 0.00 C ATOM 404 CE LYS A 28 -4.439 -11.152 -7.086 1.00 0.00 C ATOM 405 NZ LYS A 28 -3.422 -11.456 -6.042 1.00 0.00 N ATOM 0 H LYS A 28 -6.471 -8.814 -4.364 1.00 0.00 H new ATOM 0 HA LYS A 28 -3.972 -7.391 -4.576 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -6.529 -7.858 -6.167 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -5.385 -6.670 -6.760 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -4.439 -8.527 -7.778 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.630 -8.682 -6.231 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -5.445 -10.205 -5.422 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -6.284 -10.031 -6.950 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -5.041 -12.030 -7.318 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -3.968 -10.834 -8.016 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -2.500 -11.623 -6.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -3.346 -10.652 -5.387 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -3.709 -12.306 -5.515 1.00 0.00 H new ATOM 419 N PHE A 29 -4.403 -5.025 -3.949 1.00 0.00 N ATOM 420 CA PHE A 29 -4.683 -3.593 -3.566 1.00 0.00 C ATOM 421 C PHE A 29 -5.536 -2.893 -4.637 1.00 0.00 C ATOM 422 O PHE A 29 -6.271 -1.969 -4.345 1.00 0.00 O ATOM 423 CB PHE A 29 -3.304 -2.932 -3.468 1.00 0.00 C ATOM 424 CG PHE A 29 -3.451 -1.486 -3.043 1.00 0.00 C ATOM 425 CD1 PHE A 29 -3.480 -1.154 -1.683 1.00 0.00 C ATOM 426 CD2 PHE A 29 -3.552 -0.478 -4.010 1.00 0.00 C ATOM 427 CE1 PHE A 29 -3.606 0.184 -1.291 1.00 0.00 C ATOM 428 CE2 PHE A 29 -3.678 0.861 -3.618 1.00 0.00 C ATOM 429 CZ PHE A 29 -3.704 1.191 -2.260 1.00 0.00 C ATOM 0 H PHE A 29 -3.425 -5.307 -3.881 1.00 0.00 H new ATOM 0 HA PHE A 29 -5.242 -3.527 -2.633 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -2.684 -3.469 -2.750 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -2.796 -2.987 -4.431 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -3.405 -1.931 -0.936 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -3.533 -0.733 -5.059 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -3.628 0.440 -0.242 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -3.755 1.638 -4.364 1.00 0.00 H new ATOM 0 HZ PHE A 29 -3.800 2.223 -1.957 1.00 0.00 H new ATOM 439 N GLU A 30 -5.449 -3.336 -5.865 1.00 0.00 N ATOM 440 CA GLU A 30 -6.262 -2.707 -6.950 1.00 0.00 C ATOM 441 C GLU A 30 -7.715 -3.203 -6.888 1.00 0.00 C ATOM 442 O GLU A 30 -8.612 -2.581 -7.427 1.00 0.00 O ATOM 443 CB GLU A 30 -5.594 -3.138 -8.261 1.00 0.00 C ATOM 444 CG GLU A 30 -5.583 -4.671 -8.374 1.00 0.00 C ATOM 445 CD GLU A 30 -6.069 -5.092 -9.764 1.00 0.00 C ATOM 446 OE1 GLU A 30 -5.281 -5.016 -10.693 1.00 0.00 O ATOM 447 OE2 GLU A 30 -7.220 -5.483 -9.875 1.00 0.00 O ATOM 0 H GLU A 30 -4.850 -4.106 -6.164 1.00 0.00 H new ATOM 0 HA GLU A 30 -6.298 -1.622 -6.856 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -6.128 -2.708 -9.108 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -4.574 -2.756 -8.300 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -4.576 -5.050 -8.200 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -6.224 -5.106 -7.607 1.00 0.00 H new ATOM 454 N GLU A 31 -7.951 -4.318 -6.239 1.00 0.00 N ATOM 455 CA GLU A 31 -9.339 -4.860 -6.143 1.00 0.00 C ATOM 456 C GLU A 31 -10.069 -4.268 -4.933 1.00 0.00 C ATOM 457 O GLU A 31 -11.284 -4.211 -4.905 1.00 0.00 O ATOM 458 CB GLU A 31 -9.162 -6.367 -5.976 1.00 0.00 C ATOM 459 CG GLU A 31 -8.756 -6.984 -7.316 1.00 0.00 C ATOM 460 CD GLU A 31 -9.160 -8.459 -7.343 1.00 0.00 C ATOM 461 OE1 GLU A 31 -8.393 -9.273 -6.855 1.00 0.00 O ATOM 462 OE2 GLU A 31 -10.230 -8.751 -7.851 1.00 0.00 O ATOM 0 H GLU A 31 -7.238 -4.877 -5.771 1.00 0.00 H new ATOM 0 HA GLU A 31 -9.937 -4.610 -7.020 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -8.401 -6.573 -5.223 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -10.090 -6.816 -5.623 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -9.237 -6.449 -8.135 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -7.680 -6.888 -7.461 1.00 0.00 H new ATOM 469 N LEU A 32 -9.342 -3.823 -3.932 1.00 0.00 N ATOM 470 CA LEU A 32 -10.006 -3.230 -2.724 1.00 0.00 C ATOM 471 C LEU A 32 -10.910 -2.054 -3.149 1.00 0.00 C ATOM 472 O LEU A 32 -10.568 -1.324 -4.057 1.00 0.00 O ATOM 473 CB LEU A 32 -8.860 -2.742 -1.827 1.00 0.00 C ATOM 474 CG LEU A 32 -8.434 -3.861 -0.870 1.00 0.00 C ATOM 475 CD1 LEU A 32 -7.158 -3.444 -0.138 1.00 0.00 C ATOM 476 CD2 LEU A 32 -9.544 -4.130 0.153 1.00 0.00 C ATOM 0 H LEU A 32 -8.323 -3.845 -3.899 1.00 0.00 H new ATOM 0 HA LEU A 32 -10.639 -3.949 -2.203 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -8.013 -2.434 -2.440 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -9.178 -1.867 -1.259 1.00 0.00 H new ATOM 0 HG LEU A 32 -8.250 -4.770 -1.443 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -6.853 -4.238 0.543 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -6.365 -3.264 -0.863 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -7.345 -2.532 0.429 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -9.231 -4.927 0.828 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -9.738 -3.224 0.726 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -10.453 -4.431 -0.367 1.00 0.00 H new ATOM 488 N PRO A 33 -12.047 -1.915 -2.498 1.00 0.00 N ATOM 489 CA PRO A 33 -12.987 -0.828 -2.858 1.00 0.00 C ATOM 490 C PRO A 33 -12.583 0.489 -2.192 1.00 0.00 C ATOM 491 O PRO A 33 -11.561 0.576 -1.538 1.00 0.00 O ATOM 492 CB PRO A 33 -14.324 -1.320 -2.316 1.00 0.00 C ATOM 493 CG PRO A 33 -13.989 -2.267 -1.202 1.00 0.00 C ATOM 494 CD PRO A 33 -12.563 -2.730 -1.388 1.00 0.00 C ATOM 0 HA PRO A 33 -13.009 -0.625 -3.929 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -14.929 -0.489 -1.954 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -14.901 -1.820 -3.094 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -14.106 -1.775 -0.237 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -14.669 -3.119 -1.210 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -11.977 -2.581 -0.481 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -12.520 -3.793 -1.624 1.00 0.00 H new ATOM 502 N ASP A 34 -13.382 1.512 -2.359 1.00 0.00 N ATOM 503 CA ASP A 34 -13.057 2.834 -1.739 1.00 0.00 C ATOM 504 C ASP A 34 -13.244 2.781 -0.223 1.00 0.00 C ATOM 505 O ASP A 34 -12.703 3.598 0.499 1.00 0.00 O ATOM 506 CB ASP A 34 -14.033 3.829 -2.370 1.00 0.00 C ATOM 507 CG ASP A 34 -13.705 3.996 -3.855 1.00 0.00 C ATOM 508 OD1 ASP A 34 -13.321 3.016 -4.471 1.00 0.00 O ATOM 509 OD2 ASP A 34 -13.844 5.102 -4.351 1.00 0.00 O ATOM 0 H ASP A 34 -14.247 1.490 -2.899 1.00 0.00 H new ATOM 0 HA ASP A 34 -12.019 3.119 -1.914 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -15.057 3.475 -2.251 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -13.967 4.791 -1.862 1.00 0.00 H new ATOM 514 N ASP A 35 -13.982 1.816 0.269 1.00 0.00 N ATOM 515 CA ASP A 35 -14.174 1.704 1.745 1.00 0.00 C ATOM 516 C ASP A 35 -12.827 1.438 2.433 1.00 0.00 C ATOM 517 O ASP A 35 -12.707 1.565 3.638 1.00 0.00 O ATOM 518 CB ASP A 35 -15.120 0.516 1.941 1.00 0.00 C ATOM 519 CG ASP A 35 -15.924 0.710 3.227 1.00 0.00 C ATOM 520 OD1 ASP A 35 -15.313 0.976 4.250 1.00 0.00 O ATOM 521 OD2 ASP A 35 -17.136 0.589 3.168 1.00 0.00 O ATOM 0 H ASP A 35 -14.457 1.105 -0.287 1.00 0.00 H new ATOM 0 HA ASP A 35 -14.580 2.619 2.177 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -15.793 0.429 1.088 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -14.550 -0.412 1.993 1.00 0.00 H new ATOM 526 N TRP A 36 -11.810 1.067 1.682 1.00 0.00 N ATOM 527 CA TRP A 36 -10.478 0.795 2.297 1.00 0.00 C ATOM 528 C TRP A 36 -9.640 2.079 2.337 1.00 0.00 C ATOM 529 O TRP A 36 -9.465 2.747 1.336 1.00 0.00 O ATOM 530 CB TRP A 36 -9.831 -0.243 1.381 1.00 0.00 C ATOM 531 CG TRP A 36 -8.555 -0.718 1.993 1.00 0.00 C ATOM 532 CD1 TRP A 36 -8.422 -1.835 2.743 1.00 0.00 C ATOM 533 CD2 TRP A 36 -7.236 -0.113 1.924 1.00 0.00 C ATOM 534 NE1 TRP A 36 -7.104 -1.954 3.139 1.00 0.00 N ATOM 535 CE2 TRP A 36 -6.333 -0.916 2.659 1.00 0.00 C ATOM 536 CE3 TRP A 36 -6.738 1.044 1.302 1.00 0.00 C ATOM 537 CZ2 TRP A 36 -4.985 -0.585 2.774 1.00 0.00 C ATOM 538 CZ3 TRP A 36 -5.382 1.382 1.414 1.00 0.00 C ATOM 539 CH2 TRP A 36 -4.506 0.570 2.148 1.00 0.00 C ATOM 0 H TRP A 36 -11.852 0.943 0.670 1.00 0.00 H new ATOM 0 HA TRP A 36 -10.558 0.440 3.325 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -10.509 -1.083 1.229 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -9.637 0.192 0.400 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -9.217 -2.522 2.992 1.00 0.00 H new ATOM 0 HE1 TRP A 36 -6.745 -2.715 3.715 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -7.404 1.677 0.734 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -4.316 -1.215 3.342 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -5.010 2.274 0.932 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -3.463 0.836 2.230 1.00 0.00 H new ATOM 550 N VAL A 37 -9.123 2.426 3.491 1.00 0.00 N ATOM 551 CA VAL A 37 -8.292 3.663 3.619 1.00 0.00 C ATOM 552 C VAL A 37 -7.709 3.738 5.035 1.00 0.00 C ATOM 553 O VAL A 37 -8.434 3.723 6.013 1.00 0.00 O ATOM 554 CB VAL A 37 -9.251 4.836 3.353 1.00 0.00 C ATOM 555 CG1 VAL A 37 -10.396 4.821 4.372 1.00 0.00 C ATOM 556 CG2 VAL A 37 -8.488 6.162 3.458 1.00 0.00 C ATOM 0 H VAL A 37 -9.243 1.900 4.357 1.00 0.00 H new ATOM 0 HA VAL A 37 -7.454 3.679 2.922 1.00 0.00 H new ATOM 0 HB VAL A 37 -9.665 4.734 2.350 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -11.069 5.655 4.175 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -10.946 3.883 4.288 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -9.988 4.914 5.379 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -9.171 6.991 3.269 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -8.066 6.261 4.458 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -7.684 6.179 2.722 1.00 0.00 H new ATOM 687 N GLU A 47 -3.416 6.783 -4.705 1.00 0.00 N ATOM 688 CA GLU A 47 -2.472 7.619 -3.906 1.00 0.00 C ATOM 689 C GLU A 47 -1.392 6.736 -3.271 1.00 0.00 C ATOM 690 O GLU A 47 -0.824 7.078 -2.251 1.00 0.00 O ATOM 691 CB GLU A 47 -3.337 8.269 -2.827 1.00 0.00 C ATOM 692 CG GLU A 47 -2.576 9.434 -2.192 1.00 0.00 C ATOM 693 CD GLU A 47 -2.790 10.699 -3.025 1.00 0.00 C ATOM 694 OE1 GLU A 47 -3.922 11.145 -3.107 1.00 0.00 O ATOM 695 OE2 GLU A 47 -1.819 11.200 -3.567 1.00 0.00 O ATOM 0 HA GLU A 47 -1.957 8.361 -4.517 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -4.271 8.625 -3.261 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -3.599 7.535 -2.065 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -2.923 9.595 -1.171 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -1.513 9.199 -2.134 1.00 0.00 H new ATOM 702 N PHE A 48 -1.109 5.602 -3.865 1.00 0.00 N ATOM 703 CA PHE A 48 -0.070 4.693 -3.297 1.00 0.00 C ATOM 704 C PHE A 48 1.067 4.502 -4.305 1.00 0.00 C ATOM 705 O PHE A 48 0.971 4.910 -5.447 1.00 0.00 O ATOM 706 CB PHE A 48 -0.782 3.359 -3.053 1.00 0.00 C ATOM 707 CG PHE A 48 -1.485 3.377 -1.722 1.00 0.00 C ATOM 708 CD1 PHE A 48 -2.520 4.286 -1.478 1.00 0.00 C ATOM 709 CD2 PHE A 48 -1.106 2.465 -0.736 1.00 0.00 C ATOM 710 CE1 PHE A 48 -3.179 4.281 -0.242 1.00 0.00 C ATOM 711 CE2 PHE A 48 -1.761 2.461 0.499 1.00 0.00 C ATOM 712 CZ PHE A 48 -2.798 3.367 0.747 1.00 0.00 C ATOM 0 H PHE A 48 -1.554 5.268 -4.720 1.00 0.00 H new ATOM 0 HA PHE A 48 0.365 5.095 -2.382 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -1.502 3.173 -3.850 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -0.059 2.543 -3.079 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -2.811 4.991 -2.242 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -0.308 1.763 -0.927 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -3.979 4.981 -0.053 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -1.466 1.757 1.263 1.00 0.00 H new ATOM 0 HZ PHE A 48 -3.304 3.361 1.701 1.00 0.00 H new ATOM 722 N GLU A 49 2.136 3.873 -3.890 1.00 0.00 N ATOM 723 CA GLU A 49 3.278 3.634 -4.803 1.00 0.00 C ATOM 724 C GLU A 49 3.754 2.185 -4.665 1.00 0.00 C ATOM 725 O GLU A 49 4.568 1.871 -3.816 1.00 0.00 O ATOM 726 CB GLU A 49 4.366 4.609 -4.353 1.00 0.00 C ATOM 727 CG GLU A 49 5.201 5.038 -5.561 1.00 0.00 C ATOM 728 CD GLU A 49 6.415 4.117 -5.697 1.00 0.00 C ATOM 729 OE1 GLU A 49 7.434 4.421 -5.100 1.00 0.00 O ATOM 730 OE2 GLU A 49 6.304 3.123 -6.395 1.00 0.00 O ATOM 0 H GLU A 49 2.262 3.513 -2.944 1.00 0.00 H new ATOM 0 HA GLU A 49 3.015 3.788 -5.850 1.00 0.00 H new ATOM 0 HB2 GLU A 49 3.914 5.482 -3.882 1.00 0.00 H new ATOM 0 HB3 GLU A 49 5.004 4.138 -3.606 1.00 0.00 H new ATOM 0 HG2 GLU A 49 4.597 4.996 -6.467 1.00 0.00 H new ATOM 0 HG3 GLU A 49 5.527 6.071 -5.442 1.00 0.00 H new ATOM 737 N LYS A 50 3.247 1.303 -5.488 1.00 0.00 N ATOM 738 CA LYS A 50 3.661 -0.132 -5.404 1.00 0.00 C ATOM 739 C LYS A 50 5.167 -0.265 -5.647 1.00 0.00 C ATOM 740 O LYS A 50 5.810 0.651 -6.125 1.00 0.00 O ATOM 741 CB LYS A 50 2.857 -0.865 -6.487 1.00 0.00 C ATOM 742 CG LYS A 50 3.092 -0.216 -7.852 1.00 0.00 C ATOM 743 CD LYS A 50 2.664 -1.184 -8.957 1.00 0.00 C ATOM 744 CE LYS A 50 1.141 -1.333 -8.948 1.00 0.00 C ATOM 745 NZ LYS A 50 0.743 -1.314 -10.384 1.00 0.00 N ATOM 0 H LYS A 50 2.564 1.514 -6.215 1.00 0.00 H new ATOM 0 HA LYS A 50 3.465 -0.555 -4.419 1.00 0.00 H new ATOM 0 HB2 LYS A 50 3.151 -1.914 -6.520 1.00 0.00 H new ATOM 0 HB3 LYS A 50 1.795 -0.839 -6.242 1.00 0.00 H new ATOM 0 HG2 LYS A 50 2.526 0.712 -7.928 1.00 0.00 H new ATOM 0 HG3 LYS A 50 4.145 0.042 -7.968 1.00 0.00 H new ATOM 0 HD2 LYS A 50 2.998 -0.815 -9.927 1.00 0.00 H new ATOM 0 HD3 LYS A 50 3.135 -2.155 -8.806 1.00 0.00 H new ATOM 0 HE2 LYS A 50 0.838 -2.263 -8.467 1.00 0.00 H new ATOM 0 HE3 LYS A 50 0.668 -0.520 -8.397 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -0.290 -1.412 -10.459 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 1.038 -0.414 -10.814 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 1.203 -2.103 -10.882 1.00 0.00 H new ATOM 759 N LEU A 51 5.730 -1.395 -5.306 1.00 0.00 N ATOM 760 CA LEU A 51 7.194 -1.597 -5.495 1.00 0.00 C ATOM 761 C LEU A 51 7.458 -2.433 -6.749 1.00 0.00 C ATOM 762 O LEU A 51 8.050 -3.493 -6.690 1.00 0.00 O ATOM 763 CB LEU A 51 7.646 -2.343 -4.240 1.00 0.00 C ATOM 764 CG LEU A 51 9.071 -1.923 -3.886 1.00 0.00 C ATOM 765 CD1 LEU A 51 9.455 -2.522 -2.533 1.00 0.00 C ATOM 766 CD2 LEU A 51 10.030 -2.433 -4.963 1.00 0.00 C ATOM 0 H LEU A 51 5.234 -2.190 -4.903 1.00 0.00 H new ATOM 0 HA LEU A 51 7.731 -0.658 -5.629 1.00 0.00 H new ATOM 0 HB2 LEU A 51 6.974 -2.123 -3.411 1.00 0.00 H new ATOM 0 HB3 LEU A 51 7.603 -3.419 -4.408 1.00 0.00 H new ATOM 0 HG LEU A 51 9.131 -0.836 -3.831 1.00 0.00 H new ATOM 0 HD11 LEU A 51 10.472 -2.223 -2.278 1.00 0.00 H new ATOM 0 HD12 LEU A 51 8.768 -2.161 -1.767 1.00 0.00 H new ATOM 0 HD13 LEU A 51 9.399 -3.609 -2.587 1.00 0.00 H new ATOM 0 HD21 LEU A 51 11.048 -2.135 -4.714 1.00 0.00 H new ATOM 0 HD22 LEU A 51 9.973 -3.520 -5.016 1.00 0.00 H new ATOM 0 HD23 LEU A 51 9.753 -2.008 -5.928 1.00 0.00 H new ATOM 778 N GLU A 52 7.015 -1.955 -7.884 1.00 0.00 N ATOM 779 CA GLU A 52 7.222 -2.697 -9.172 1.00 0.00 C ATOM 780 C GLU A 52 8.678 -3.168 -9.318 1.00 0.00 C ATOM 781 O GLU A 52 8.962 -4.350 -9.286 1.00 0.00 O ATOM 782 CB GLU A 52 6.888 -1.688 -10.275 1.00 0.00 C ATOM 783 CG GLU A 52 5.435 -1.233 -10.136 1.00 0.00 C ATOM 784 CD GLU A 52 4.928 -0.723 -11.486 1.00 0.00 C ATOM 785 OE1 GLU A 52 4.471 -1.537 -12.272 1.00 0.00 O ATOM 786 OE2 GLU A 52 5.003 0.474 -11.711 1.00 0.00 O ATOM 0 H GLU A 52 6.513 -1.072 -7.977 1.00 0.00 H new ATOM 0 HA GLU A 52 6.599 -3.590 -9.218 1.00 0.00 H new ATOM 0 HB2 GLU A 52 7.556 -0.829 -10.209 1.00 0.00 H new ATOM 0 HB3 GLU A 52 7.045 -2.140 -11.254 1.00 0.00 H new ATOM 0 HG2 GLU A 52 4.815 -2.061 -9.792 1.00 0.00 H new ATOM 0 HG3 GLU A 52 5.360 -0.445 -9.386 1.00 0.00 H new