USER MOD reduce.3.24.130724 H: found=0, std=0, add=343, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 345 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 16 GLN :FLIP amide:sc= -0.618 F(o=-3.5,f=-0.79) USER MOD Set 1.2: A 19 MET CE :methyl -167:sc= -0.168 (180deg=-0.332) USER MOD Single : A 1 GLY N :NH3+ -133:sc= 0.184 (180deg=-0.663) USER MOD Single : A 5 THR OG1 : rot -6:sc= 0.306 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 68:sc= 1 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 73:sc= 0.304 USER MOD Single : A 42 MET CE :methyl 166:sc=-0.00985 (180deg=-0.234) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -17.674 3.461 59.672 1.00 0.00 N ATOM 2 CA GLY A 1 -17.777 4.905 59.715 1.00 0.00 C ATOM 3 C GLY A 1 -16.965 5.518 58.585 1.00 0.00 C ATOM 4 O GLY A 1 -16.343 4.809 57.798 1.00 0.00 O ATOM 0 H1 GLY A 1 -18.621 3.042 59.769 1.00 0.00 H new ATOM 0 H2 GLY A 1 -17.258 3.169 58.764 1.00 0.00 H new ATOM 0 H3 GLY A 1 -17.069 3.133 60.451 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -18.821 5.206 59.629 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -17.417 5.275 60.675 1.00 0.00 H new ATOM 8 N VAL A 2 -16.983 6.847 58.520 1.00 0.00 N ATOM 9 CA VAL A 2 -16.255 7.587 57.494 1.00 0.00 C ATOM 10 C VAL A 2 -14.756 7.485 57.725 1.00 0.00 C ATOM 11 O VAL A 2 -13.982 7.272 56.793 1.00 0.00 O ATOM 12 CB VAL A 2 -16.634 9.080 57.499 1.00 0.00 C ATOM 13 CG1 VAL A 2 -15.732 9.861 56.555 1.00 0.00 C ATOM 14 CG2 VAL A 2 -18.075 9.265 57.051 1.00 0.00 C ATOM 0 H VAL A 2 -17.499 7.437 59.172 1.00 0.00 H new ATOM 0 HA VAL A 2 -16.525 7.145 56.535 1.00 0.00 H new ATOM 0 HB VAL A 2 -16.513 9.450 58.517 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -16.014 10.914 56.571 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -14.695 9.758 56.874 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -15.840 9.472 55.543 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -18.326 10.326 57.061 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -18.195 8.873 56.041 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -18.739 8.729 57.730 1.00 0.00 H new ATOM 24 N ILE A 3 -14.357 7.641 58.984 1.00 0.00 N ATOM 25 CA ILE A 3 -12.951 7.570 59.371 1.00 0.00 C ATOM 26 C ILE A 3 -12.412 6.164 59.163 1.00 0.00 C ATOM 27 O ILE A 3 -11.280 5.976 58.719 1.00 0.00 O ATOM 28 CB ILE A 3 -12.754 7.938 60.853 1.00 0.00 C ATOM 29 CG1 ILE A 3 -13.087 9.413 61.085 1.00 0.00 C ATOM 30 CG2 ILE A 3 -11.313 7.696 61.276 1.00 0.00 C ATOM 31 CD1 ILE A 3 -13.159 9.800 62.546 1.00 0.00 C ATOM 0 H ILE A 3 -14.994 7.819 59.760 1.00 0.00 H new ATOM 0 HA ILE A 3 -12.414 8.282 58.744 1.00 0.00 H new ATOM 0 HB ILE A 3 -13.421 7.310 61.444 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -12.334 10.028 60.593 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -14.042 9.639 60.611 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -11.193 7.962 62.326 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -11.065 6.644 61.137 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -10.648 8.309 60.668 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -13.399 10.860 62.630 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -13.932 9.212 63.040 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -12.197 9.607 63.021 1.00 0.00 H new ATOM 43 N ASP A 4 -13.240 5.177 59.491 1.00 0.00 N ATOM 44 CA ASP A 4 -12.872 3.771 59.351 1.00 0.00 C ATOM 45 C ASP A 4 -12.362 3.492 57.946 1.00 0.00 C ATOM 46 O ASP A 4 -11.395 2.756 57.755 1.00 0.00 O ATOM 47 CB ASP A 4 -14.082 2.872 59.614 1.00 0.00 C ATOM 48 CG ASP A 4 -14.480 2.844 61.077 1.00 0.00 C ATOM 49 OD1 ASP A 4 -15.358 2.033 61.438 1.00 0.00 O ATOM 50 OD2 ASP A 4 -13.914 3.634 61.861 1.00 0.00 O ATOM 0 H ASP A 4 -14.179 5.327 59.859 1.00 0.00 H new ATOM 0 HA ASP A 4 -12.088 3.558 60.078 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -14.926 3.221 59.018 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -13.856 1.858 59.283 1.00 0.00 H new ATOM 56 N THR A 5 -13.028 4.092 56.963 1.00 0.00 N ATOM 57 CA THR A 5 -12.665 3.925 55.559 1.00 0.00 C ATOM 58 C THR A 5 -11.754 5.056 55.108 1.00 0.00 C ATOM 59 O THR A 5 -11.310 5.096 53.962 1.00 0.00 O ATOM 60 CB THR A 5 -13.908 3.927 54.650 1.00 0.00 C ATOM 61 OG1 THR A 5 -14.586 5.184 54.766 1.00 0.00 O ATOM 62 CG2 THR A 5 -14.864 2.814 55.053 1.00 0.00 C ATOM 0 H THR A 5 -13.830 4.704 57.116 1.00 0.00 H new ATOM 0 HA THR A 5 -12.155 2.965 55.475 1.00 0.00 H new ATOM 0 HB THR A 5 -13.585 3.768 53.621 1.00 0.00 H new ATOM 0 HG1 THR A 5 -14.163 5.720 55.469 1.00 0.00 H new ATOM 0 HG21 THR A 5 -15.737 2.830 54.400 1.00 0.00 H new ATOM 0 HG22 THR A 5 -14.361 1.851 54.962 1.00 0.00 H new ATOM 0 HG23 THR A 5 -15.180 2.962 56.086 1.00 0.00 H new ATOM 70 N SER A 6 -11.480 5.976 56.029 1.00 0.00 N ATOM 71 CA SER A 6 -10.622 7.124 55.753 1.00 0.00 C ATOM 72 C SER A 6 -9.333 6.677 55.081 1.00 0.00 C ATOM 73 O SER A 6 -9.023 7.087 53.964 1.00 0.00 O ATOM 74 CB SER A 6 -10.264 7.850 57.051 1.00 0.00 C ATOM 75 OG SER A 6 -9.423 8.962 56.799 1.00 0.00 O ATOM 0 H SER A 6 -11.844 5.947 56.981 1.00 0.00 H new ATOM 0 HA SER A 6 -11.170 7.796 55.092 1.00 0.00 H new ATOM 0 HB2 SER A 6 -11.175 8.184 57.547 1.00 0.00 H new ATOM 0 HB3 SER A 6 -9.765 7.160 57.732 1.00 0.00 H new ATOM 0 HG SER A 6 -9.210 9.410 57.644 1.00 0.00 H new ATOM 81 N ALA A 7 -8.586 5.827 55.780 1.00 0.00 N ATOM 82 CA ALA A 7 -7.321 5.304 55.274 1.00 0.00 C ATOM 83 C ALA A 7 -7.540 4.541 53.977 1.00 0.00 C ATOM 84 O ALA A 7 -6.762 4.657 53.031 1.00 0.00 O ATOM 85 CB ALA A 7 -6.694 4.360 56.288 1.00 0.00 C ATOM 0 H ALA A 7 -8.838 5.483 56.707 1.00 0.00 H new ATOM 0 HA ALA A 7 -6.658 6.151 55.096 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.751 3.979 55.896 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -6.509 4.896 57.219 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -7.372 3.527 56.478 1.00 0.00 H new ATOM 91 N VAL A 8 -8.614 3.757 53.946 1.00 0.00 N ATOM 92 CA VAL A 8 -8.964 2.960 52.774 1.00 0.00 C ATOM 93 C VAL A 8 -9.264 3.861 51.588 1.00 0.00 C ATOM 94 O VAL A 8 -8.859 3.584 50.460 1.00 0.00 O ATOM 95 CB VAL A 8 -10.208 2.090 53.034 1.00 0.00 C ATOM 96 CG1 VAL A 8 -10.676 1.432 51.745 1.00 0.00 C ATOM 97 CG2 VAL A 8 -9.892 0.998 54.044 1.00 0.00 C ATOM 0 H VAL A 8 -9.262 3.656 54.727 1.00 0.00 H new ATOM 0 HA VAL A 8 -8.109 2.319 52.561 1.00 0.00 H new ATOM 0 HB VAL A 8 -10.992 2.739 53.424 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -11.556 0.821 51.947 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -10.928 2.201 51.015 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -9.880 0.802 51.348 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -10.782 0.393 54.216 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -9.092 0.366 53.658 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -9.575 1.452 54.983 1.00 0.00 H new ATOM 107 N GLU A 9 -9.983 4.947 51.858 1.00 0.00 N ATOM 108 CA GLU A 9 -10.355 5.913 50.828 1.00 0.00 C ATOM 109 C GLU A 9 -9.116 6.452 50.131 1.00 0.00 C ATOM 110 O GLU A 9 -9.106 6.655 48.918 1.00 0.00 O ATOM 111 CB GLU A 9 -11.113 7.090 51.446 1.00 0.00 C ATOM 112 CG GLU A 9 -11.601 8.114 50.434 1.00 0.00 C ATOM 113 CD GLU A 9 -12.390 9.237 51.076 1.00 0.00 C ATOM 114 OE1 GLU A 9 -12.553 9.216 52.314 1.00 0.00 O ATOM 115 OE2 GLU A 9 -12.845 10.139 50.342 1.00 0.00 O ATOM 0 H GLU A 9 -10.323 5.182 52.791 1.00 0.00 H new ATOM 0 HA GLU A 9 -10.992 5.401 50.107 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -11.969 6.706 52.000 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -10.464 7.588 52.167 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -10.745 8.533 49.905 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -12.224 7.616 49.690 1.00 0.00 H new ATOM 123 N SER A 10 -8.069 6.682 50.917 1.00 0.00 N ATOM 124 CA SER A 10 -6.805 7.199 50.401 1.00 0.00 C ATOM 125 C SER A 10 -5.975 6.077 49.800 1.00 0.00 C ATOM 126 O SER A 10 -5.456 6.193 48.691 1.00 0.00 O ATOM 127 CB SER A 10 -5.995 7.851 51.523 1.00 0.00 C ATOM 128 OG SER A 10 -6.669 8.981 52.049 1.00 0.00 O ATOM 0 H SER A 10 -8.071 6.517 51.924 1.00 0.00 H new ATOM 0 HA SER A 10 -7.038 7.938 49.634 1.00 0.00 H new ATOM 0 HB2 SER A 10 -5.820 7.126 52.318 1.00 0.00 H new ATOM 0 HB3 SER A 10 -5.018 8.151 51.144 1.00 0.00 H new ATOM 0 HG SER A 10 -6.131 9.378 52.766 1.00 0.00 H new ATOM 134 N ALA A 11 -5.857 4.984 50.551 1.00 0.00 N ATOM 135 CA ALA A 11 -5.093 3.819 50.116 1.00 0.00 C ATOM 136 C ALA A 11 -5.760 3.160 48.920 1.00 0.00 C ATOM 137 O ALA A 11 -5.095 2.705 47.991 1.00 0.00 O ATOM 138 CB ALA A 11 -4.999 2.797 51.239 1.00 0.00 C ATOM 0 H ALA A 11 -6.285 4.882 51.471 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.095 4.159 49.840 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -4.426 1.934 50.899 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.502 3.246 52.099 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -6.001 2.477 51.525 1.00 0.00 H new ATOM 144 N ILE A 12 -7.089 3.115 48.956 1.00 0.00 N ATOM 145 CA ILE A 12 -7.879 2.516 47.885 1.00 0.00 C ATOM 146 C ILE A 12 -7.758 3.337 46.612 1.00 0.00 C ATOM 147 O ILE A 12 -7.557 2.799 45.524 1.00 0.00 O ATOM 148 CB ILE A 12 -9.371 2.439 48.259 1.00 0.00 C ATOM 149 CG1 ILE A 12 -9.581 1.459 49.415 1.00 0.00 C ATOM 150 CG2 ILE A 12 -10.194 1.967 47.071 1.00 0.00 C ATOM 151 CD1 ILE A 12 -9.151 0.043 49.101 1.00 0.00 C ATOM 0 H ILE A 12 -7.646 3.490 49.724 1.00 0.00 H new ATOM 0 HA ILE A 12 -7.490 1.510 47.730 1.00 0.00 H new ATOM 0 HB ILE A 12 -9.692 3.437 48.557 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -9.027 1.813 50.284 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -10.636 1.456 49.689 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -11.246 1.918 47.353 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -10.072 2.666 46.243 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -9.855 0.978 46.763 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -9.331 -0.593 49.968 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -9.723 -0.331 48.252 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -8.089 0.031 48.856 1.00 0.00 H new ATOM 163 N THR A 13 -7.885 4.653 46.763 1.00 0.00 N ATOM 164 CA THR A 13 -7.795 5.580 45.638 1.00 0.00 C ATOM 165 C THR A 13 -6.401 5.548 45.032 1.00 0.00 C ATOM 166 O THR A 13 -6.237 5.553 43.813 1.00 0.00 O ATOM 167 CB THR A 13 -8.088 7.027 46.074 1.00 0.00 C ATOM 168 OG1 THR A 13 -9.426 7.115 46.581 1.00 0.00 O ATOM 169 CG2 THR A 13 -7.945 7.978 44.896 1.00 0.00 C ATOM 0 H THR A 13 -8.052 5.105 47.662 1.00 0.00 H new ATOM 0 HA THR A 13 -8.538 5.262 44.906 1.00 0.00 H new ATOM 0 HB THR A 13 -7.374 7.306 46.849 1.00 0.00 H new ATOM 0 HG1 THR A 13 -9.490 6.617 47.423 1.00 0.00 H new ATOM 0 HG21 THR A 13 -8.156 8.996 45.223 1.00 0.00 H new ATOM 0 HG22 THR A 13 -6.928 7.925 44.507 1.00 0.00 H new ATOM 0 HG23 THR A 13 -8.648 7.695 44.113 1.00 0.00 H new ATOM 177 N ASP A 14 -5.395 5.514 45.903 1.00 0.00 N ATOM 178 CA ASP A 14 -3.999 5.481 45.481 1.00 0.00 C ATOM 179 C ASP A 14 -3.675 4.152 44.820 1.00 0.00 C ATOM 180 O ASP A 14 -3.110 4.106 43.728 1.00 0.00 O ATOM 181 CB ASP A 14 -3.071 5.662 46.684 1.00 0.00 C ATOM 182 CG ASP A 14 -3.100 7.074 47.234 1.00 0.00 C ATOM 183 OD1 ASP A 14 -2.283 7.380 48.129 1.00 0.00 O ATOM 184 OD2 ASP A 14 -3.938 7.876 46.771 1.00 0.00 O ATOM 0 H ASP A 14 -5.524 5.509 46.915 1.00 0.00 H new ATOM 0 HA ASP A 14 -3.847 6.294 44.771 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -3.360 4.964 47.470 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.051 5.410 46.393 1.00 0.00 H new ATOM 190 N GLY A 15 -4.040 3.068 45.498 1.00 0.00 N ATOM 191 CA GLY A 15 -3.800 1.717 44.998 1.00 0.00 C ATOM 192 C GLY A 15 -4.892 1.308 44.023 1.00 0.00 C ATOM 193 O GLY A 15 -4.651 1.151 42.827 1.00 0.00 O ATOM 0 H GLY A 15 -4.508 3.100 46.404 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -2.829 1.673 44.505 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.767 1.015 45.831 1.00 0.00 H new ATOM 197 N GLN A 16 -6.100 1.136 44.552 1.00 0.00 N ATOM 198 CA GLN A 16 -7.255 0.744 43.750 1.00 0.00 C ATOM 199 C GLN A 16 -7.363 1.617 42.510 1.00 0.00 C ATOM 200 O GLN A 16 -7.419 1.122 41.386 1.00 0.00 O ATOM 201 CB GLN A 16 -8.545 0.892 44.560 1.00 0.00 C ATOM 202 CG GLN A 16 -9.798 0.464 43.814 1.00 0.00 C ATOM 203 CD GLN A 16 -9.804 -1.017 43.487 1.00 0.00 C ATOM 204 OE1 GLN A 16 -9.973 -1.338 42.210 1.00 0.00 O flip ATOM 205 NE2 GLN A 16 -9.657 -1.859 44.373 1.00 0.00 N flip ATOM 0 H GLN A 16 -6.305 1.264 45.543 1.00 0.00 H new ATOM 0 HA GLN A 16 -7.119 -0.297 43.458 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -8.459 0.302 45.472 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -8.653 1.933 44.863 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -10.675 0.703 44.416 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -9.880 1.037 42.890 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -9.530 -1.564 45.341 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -9.662 -2.852 44.139 1.00 0.00 H new ATOM 214 N GLY A 17 -7.392 2.929 42.732 1.00 0.00 N ATOM 215 CA GLY A 17 -7.493 3.901 41.647 1.00 0.00 C ATOM 216 C GLY A 17 -6.441 3.625 40.585 1.00 0.00 C ATOM 217 O GLY A 17 -6.734 3.602 39.391 1.00 0.00 O ATOM 0 H GLY A 17 -7.347 3.346 43.662 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -8.487 3.857 41.203 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.365 4.909 42.041 1.00 0.00 H new ATOM 221 N ASP A 18 -5.208 3.416 41.038 1.00 0.00 N ATOM 222 CA ASP A 18 -4.086 3.138 40.146 1.00 0.00 C ATOM 223 C ASP A 18 -4.391 1.936 39.267 1.00 0.00 C ATOM 224 O ASP A 18 -3.709 1.685 38.274 1.00 0.00 O ATOM 225 CB ASP A 18 -2.821 2.839 40.953 1.00 0.00 C ATOM 226 CG ASP A 18 -2.269 4.068 41.647 1.00 0.00 C ATOM 227 OD1 ASP A 18 -1.029 4.213 41.702 1.00 0.00 O ATOM 228 OD2 ASP A 18 -3.075 4.887 42.136 1.00 0.00 O ATOM 0 H ASP A 18 -4.959 3.434 42.027 1.00 0.00 H new ATOM 0 HA ASP A 18 -3.928 4.020 39.525 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -3.042 2.074 41.698 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -2.060 2.428 40.290 1.00 0.00 H new ATOM 234 N MET A 19 -5.427 1.194 39.646 1.00 0.00 N ATOM 235 CA MET A 19 -5.848 0.006 38.909 1.00 0.00 C ATOM 236 C MET A 19 -6.331 0.386 37.519 1.00 0.00 C ATOM 237 O MET A 19 -6.018 -0.279 36.533 1.00 0.00 O ATOM 238 CB MET A 19 -6.990 -0.702 39.641 1.00 0.00 C ATOM 239 CG MET A 19 -7.436 -1.999 38.987 1.00 0.00 C ATOM 240 SD MET A 19 -8.772 -2.809 39.887 1.00 0.00 S ATOM 241 CE MET A 19 -7.912 -3.338 41.366 1.00 0.00 C ATOM 0 H MET A 19 -5.996 1.397 40.468 1.00 0.00 H new ATOM 0 HA MET A 19 -4.988 -0.660 38.833 1.00 0.00 H new ATOM 0 HB2 MET A 19 -6.677 -0.912 40.664 1.00 0.00 H new ATOM 0 HB3 MET A 19 -7.843 -0.026 39.701 1.00 0.00 H new ATOM 0 HG2 MET A 19 -7.763 -1.793 37.968 1.00 0.00 H new ATOM 0 HG3 MET A 19 -6.586 -2.678 38.919 1.00 0.00 H new ATOM 0 HE1 MET A 19 -8.533 -4.047 41.914 1.00 0.00 H new ATOM 0 HE2 MET A 19 -6.973 -3.816 41.089 1.00 0.00 H new ATOM 0 HE3 MET A 19 -7.707 -2.473 41.997 1.00 0.00 H new ATOM 251 N LYS A 20 -7.101 1.469 37.454 1.00 0.00 N ATOM 252 CA LYS A 20 -7.645 1.964 36.193 1.00 0.00 C ATOM 253 C LYS A 20 -6.524 2.262 35.210 1.00 0.00 C ATOM 254 O LYS A 20 -6.621 1.956 34.023 1.00 0.00 O ATOM 255 CB LYS A 20 -8.442 3.250 36.421 1.00 0.00 C ATOM 256 CG LYS A 20 -9.099 3.804 35.168 1.00 0.00 C ATOM 257 CD LYS A 20 -9.919 5.046 35.476 1.00 0.00 C ATOM 258 CE LYS A 20 -10.564 5.608 34.220 1.00 0.00 C ATOM 259 NZ LYS A 20 -11.380 6.819 34.510 1.00 0.00 N ATOM 0 H LYS A 20 -7.364 2.025 38.268 1.00 0.00 H new ATOM 0 HA LYS A 20 -8.298 1.191 35.787 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -9.212 3.059 37.168 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -7.777 4.008 36.835 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -8.334 4.045 34.430 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -9.741 3.043 34.725 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -10.691 4.803 36.206 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -9.279 5.803 35.929 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -9.790 5.857 33.494 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -11.195 4.846 33.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -11.803 7.172 33.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -12.135 6.576 35.183 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -10.773 7.556 34.922 1.00 0.00 H new ATOM 273 N ALA A 21 -5.455 2.865 35.723 1.00 0.00 N ATOM 274 CA ALA A 21 -4.294 3.219 34.911 1.00 0.00 C ATOM 275 C ALA A 21 -3.564 1.967 34.453 1.00 0.00 C ATOM 276 O ALA A 21 -3.129 1.868 33.307 1.00 0.00 O ATOM 277 CB ALA A 21 -3.327 4.075 35.714 1.00 0.00 C ATOM 0 H ALA A 21 -5.369 3.121 36.707 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.650 3.776 34.044 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.467 4.331 35.095 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.829 4.989 36.033 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.991 3.520 36.590 1.00 0.00 H new ATOM 283 N ILE A 22 -3.435 1.009 35.368 1.00 0.00 N ATOM 284 CA ILE A 22 -2.758 -0.253 35.085 1.00 0.00 C ATOM 285 C ILE A 22 -3.513 -1.035 34.023 1.00 0.00 C ATOM 286 O ILE A 22 -2.932 -1.507 33.047 1.00 0.00 O ATOM 287 CB ILE A 22 -2.660 -1.136 36.343 1.00 0.00 C ATOM 288 CG1 ILE A 22 -1.726 -0.496 37.372 1.00 0.00 C ATOM 289 CG2 ILE A 22 -2.117 -2.511 35.988 1.00 0.00 C ATOM 290 CD1 ILE A 22 -1.763 -1.165 38.729 1.00 0.00 C ATOM 0 H ILE A 22 -3.794 1.085 36.320 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.756 -0.003 34.737 1.00 0.00 H new ATOM 0 HB ILE A 22 -3.662 -1.233 36.762 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -0.705 -0.525 36.990 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -1.993 0.554 37.488 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -2.055 -3.121 36.889 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -2.782 -2.991 35.270 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -1.124 -2.408 35.550 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -1.075 -0.656 39.404 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -2.774 -1.113 39.133 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -1.466 -2.209 38.628 1.00 0.00 H new ATOM 302 N GLY A 23 -4.820 -1.167 34.227 1.00 0.00 N ATOM 303 CA GLY A 23 -5.686 -1.890 33.299 1.00 0.00 C ATOM 304 C GLY A 23 -5.767 -1.159 31.968 1.00 0.00 C ATOM 305 O GLY A 23 -5.685 -1.768 30.902 1.00 0.00 O ATOM 0 H GLY A 23 -5.307 -0.779 35.035 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.302 -2.898 33.144 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.684 -1.991 33.727 1.00 0.00 H new ATOM 309 N GLY A 24 -5.930 0.158 32.045 1.00 0.00 N ATOM 310 CA GLY A 24 -6.027 1.002 30.858 1.00 0.00 C ATOM 311 C GLY A 24 -4.698 1.037 30.119 1.00 0.00 C ATOM 312 O GLY A 24 -4.627 0.748 28.926 1.00 0.00 O ATOM 0 H GLY A 24 -5.998 0.668 32.926 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -6.807 0.623 30.198 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -6.316 2.013 31.146 1.00 0.00 H new ATOM 316 N TYR A 25 -3.645 1.395 30.847 1.00 0.00 N ATOM 317 CA TYR A 25 -2.300 1.477 30.285 1.00 0.00 C ATOM 318 C TYR A 25 -1.905 0.151 29.656 1.00 0.00 C ATOM 319 O TYR A 25 -1.280 0.111 28.597 1.00 0.00 O ATOM 320 CB TYR A 25 -1.283 1.817 31.376 1.00 0.00 C ATOM 321 CG TYR A 25 0.142 1.907 30.879 1.00 0.00 C ATOM 322 CD1 TYR A 25 0.587 3.031 30.195 1.00 0.00 C ATOM 323 CD2 TYR A 25 1.038 0.868 31.095 1.00 0.00 C ATOM 324 CE1 TYR A 25 1.888 3.122 29.737 1.00 0.00 C ATOM 325 CE2 TYR A 25 2.342 0.941 30.645 1.00 0.00 C ATOM 326 CZ TYR A 25 2.763 2.081 29.961 1.00 0.00 C ATOM 327 OH TYR A 25 4.058 2.169 29.506 1.00 0.00 O ATOM 0 H TYR A 25 -3.698 1.635 31.837 1.00 0.00 H new ATOM 0 HA TYR A 25 -2.304 2.260 29.527 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -1.559 2.768 31.833 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -1.337 1.060 32.158 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -0.096 3.849 30.018 1.00 0.00 H new ATOM 0 HD2 TYR A 25 0.709 -0.014 31.625 1.00 0.00 H new ATOM 0 HE1 TYR A 25 2.217 4.004 29.207 1.00 0.00 H new ATOM 0 HE2 TYR A 25 3.027 0.125 30.821 1.00 0.00 H new ATOM 0 HH TYR A 25 4.545 1.353 29.746 1.00 0.00 H new ATOM 337 N ILE A 26 -2.278 -0.936 30.324 1.00 0.00 N ATOM 338 CA ILE A 26 -1.975 -2.285 29.852 1.00 0.00 C ATOM 339 C ILE A 26 -2.873 -2.652 28.682 1.00 0.00 C ATOM 340 O ILE A 26 -2.418 -3.193 27.676 1.00 0.00 O ATOM 341 CB ILE A 26 -2.189 -3.332 30.961 1.00 0.00 C ATOM 342 CG1 ILE A 26 -1.168 -3.136 32.084 1.00 0.00 C ATOM 343 CG2 ILE A 26 -2.028 -4.738 30.404 1.00 0.00 C ATOM 344 CD1 ILE A 26 -1.457 -3.957 33.321 1.00 0.00 C ATOM 0 H ILE A 26 -2.796 -0.909 31.202 1.00 0.00 H new ATOM 0 HA ILE A 26 -0.929 -2.287 29.547 1.00 0.00 H new ATOM 0 HB ILE A 26 -3.199 -3.203 31.351 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -0.177 -3.395 31.711 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -1.140 -2.081 32.357 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -2.183 -5.465 31.201 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -2.762 -4.903 29.615 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -1.024 -4.855 29.996 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -0.691 -3.765 34.072 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -2.433 -3.682 33.720 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -1.455 -5.016 33.063 1.00 0.00 H new ATOM 356 N VAL A 27 -4.160 -2.351 28.828 1.00 0.00 N ATOM 357 CA VAL A 27 -5.152 -2.640 27.795 1.00 0.00 C ATOM 358 C VAL A 27 -5.023 -1.655 26.644 1.00 0.00 C ATOM 359 O VAL A 27 -5.303 -1.983 25.492 1.00 0.00 O ATOM 360 CB VAL A 27 -6.586 -2.540 28.346 1.00 0.00 C ATOM 361 CG1 VAL A 27 -7.600 -2.664 27.219 1.00 0.00 C ATOM 362 CG2 VAL A 27 -6.849 -3.649 29.353 1.00 0.00 C ATOM 0 H VAL A 27 -4.544 -1.903 29.660 1.00 0.00 H new ATOM 0 HA VAL A 27 -4.965 -3.657 27.451 1.00 0.00 H new ATOM 0 HB VAL A 27 -6.688 -1.569 28.830 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -8.608 -2.591 27.627 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -7.442 -1.863 26.497 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.478 -3.627 26.724 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -7.867 -3.562 29.732 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -6.723 -4.617 28.869 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -6.145 -3.563 30.181 1.00 0.00 H new ATOM 372 N GLY A 28 -4.594 -0.440 26.972 1.00 0.00 N ATOM 373 CA GLY A 28 -4.418 0.619 25.983 1.00 0.00 C ATOM 374 C GLY A 28 -3.167 0.371 25.155 1.00 0.00 C ATOM 375 O GLY A 28 -3.045 0.850 24.029 1.00 0.00 O ATOM 0 H GLY A 28 -4.360 -0.162 27.925 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -5.290 0.664 25.331 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -4.344 1.584 26.484 1.00 0.00 H new ATOM 379 N ALA A 29 -2.238 -0.386 25.731 1.00 0.00 N ATOM 380 CA ALA A 29 -0.980 -0.716 25.069 1.00 0.00 C ATOM 381 C ALA A 29 -1.156 -1.926 24.164 1.00 0.00 C ATOM 382 O ALA A 29 -0.520 -2.036 23.117 1.00 0.00 O ATOM 383 CB ALA A 29 0.093 -1.036 26.099 1.00 0.00 C ATOM 0 H ALA A 29 -2.335 -0.786 26.664 1.00 0.00 H new ATOM 0 HA ALA A 29 -0.678 0.147 24.476 1.00 0.00 H new ATOM 0 HB1 ALA A 29 1.025 -1.280 25.590 1.00 0.00 H new ATOM 0 HB2 ALA A 29 0.248 -0.171 26.744 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.224 -1.886 26.703 1.00 0.00 H new ATOM 389 N LEU A 30 -2.031 -2.835 24.585 1.00 0.00 N ATOM 390 CA LEU A 30 -2.314 -4.053 23.830 1.00 0.00 C ATOM 391 C LEU A 30 -2.742 -3.712 22.412 1.00 0.00 C ATOM 392 O LEU A 30 -2.498 -4.470 21.475 1.00 0.00 O ATOM 393 CB LEU A 30 -3.438 -4.848 24.497 1.00 0.00 C ATOM 394 CG LEU A 30 -3.097 -5.516 25.830 1.00 0.00 C ATOM 395 CD1 LEU A 30 -4.333 -6.160 26.440 1.00 0.00 C ATOM 396 CD2 LEU A 30 -2.045 -6.597 25.636 1.00 0.00 C ATOM 0 H LEU A 30 -2.561 -2.750 25.453 1.00 0.00 H new ATOM 0 HA LEU A 30 -1.402 -4.650 23.808 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.283 -4.178 24.656 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.770 -5.620 23.803 1.00 0.00 H new ATOM 0 HG LEU A 30 -2.715 -4.741 26.495 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -4.069 -6.629 27.388 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -5.093 -5.398 26.612 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -4.724 -6.915 25.758 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -1.817 -7.059 26.596 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -2.424 -7.354 24.950 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -1.139 -6.153 25.223 1.00 0.00 H new ATOM 408 N VAL A 31 -3.386 -2.558 22.267 1.00 0.00 N ATOM 409 CA VAL A 31 -3.863 -2.087 20.969 1.00 0.00 C ATOM 410 C VAL A 31 -2.721 -2.044 19.967 1.00 0.00 C ATOM 411 O VAL A 31 -2.906 -2.312 18.781 1.00 0.00 O ATOM 412 CB VAL A 31 -4.461 -0.671 21.067 1.00 0.00 C ATOM 413 CG1 VAL A 31 -4.739 -0.113 19.680 1.00 0.00 C ATOM 414 CG2 VAL A 31 -5.767 -0.698 21.845 1.00 0.00 C ATOM 0 H VAL A 31 -3.592 -1.925 23.040 1.00 0.00 H new ATOM 0 HA VAL A 31 -4.633 -2.785 20.642 1.00 0.00 H new ATOM 0 HB VAL A 31 -3.737 -0.039 21.581 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -5.161 0.888 19.768 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -3.809 -0.066 19.114 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -5.447 -0.761 19.162 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -6.176 0.311 21.905 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -6.479 -1.349 21.338 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -5.583 -1.075 22.851 1.00 0.00 H new ATOM 424 N ILE A 32 -1.535 -1.702 20.461 1.00 0.00 N ATOM 425 CA ILE A 32 -0.338 -1.614 19.628 1.00 0.00 C ATOM 426 C ILE A 32 0.037 -2.986 19.090 1.00 0.00 C ATOM 427 O ILE A 32 0.396 -3.135 17.923 1.00 0.00 O ATOM 428 CB ILE A 32 0.864 -1.072 20.423 1.00 0.00 C ATOM 429 CG1 ILE A 32 0.628 0.388 20.817 1.00 0.00 C ATOM 430 CG2 ILE A 32 2.133 -1.146 19.587 1.00 0.00 C ATOM 431 CD1 ILE A 32 1.641 0.924 21.805 1.00 0.00 C ATOM 0 H ILE A 32 -1.376 -1.479 21.444 1.00 0.00 H new ATOM 0 HA ILE A 32 -0.570 -0.932 18.810 1.00 0.00 H new ATOM 0 HB ILE A 32 0.976 -1.684 21.318 1.00 0.00 H new ATOM 0 HG12 ILE A 32 0.648 1.005 19.919 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -0.370 0.482 21.246 1.00 0.00 H new ATOM 0 HG21 ILE A 32 2.972 -0.759 20.165 1.00 0.00 H new ATOM 0 HG22 ILE A 32 2.328 -2.183 19.313 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.009 -0.549 18.683 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.409 1.964 22.036 1.00 0.00 H new ATOM 0 HD12 ILE A 32 1.606 0.332 22.720 1.00 0.00 H new ATOM 0 HD13 ILE A 32 2.639 0.863 21.372 1.00 0.00 H new ATOM 443 N LEU A 33 -0.051 -3.988 19.960 1.00 0.00 N ATOM 444 CA LEU A 33 0.275 -5.365 19.599 1.00 0.00 C ATOM 445 C LEU A 33 -0.659 -5.864 18.508 1.00 0.00 C ATOM 446 O LEU A 33 -0.222 -6.432 17.508 1.00 0.00 O ATOM 447 CB LEU A 33 0.135 -6.285 20.814 1.00 0.00 C ATOM 448 CG LEU A 33 1.202 -6.139 21.901 1.00 0.00 C ATOM 449 CD1 LEU A 33 0.872 -7.016 23.099 1.00 0.00 C ATOM 450 CD2 LEU A 33 2.568 -6.550 21.372 1.00 0.00 C ATOM 0 H LEU A 33 -0.348 -3.870 20.929 1.00 0.00 H new ATOM 0 HA LEU A 33 1.304 -5.380 19.241 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.841 -6.108 21.266 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.142 -7.317 20.464 1.00 0.00 H new ATOM 0 HG LEU A 33 1.220 -5.091 22.202 1.00 0.00 H new ATOM 0 HD11 LEU A 33 1.643 -6.897 23.860 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -0.093 -6.721 23.511 1.00 0.00 H new ATOM 0 HD13 LEU A 33 0.829 -8.059 22.786 1.00 0.00 H new ATOM 0 HD21 LEU A 33 3.312 -6.439 22.161 1.00 0.00 H new ATOM 0 HD22 LEU A 33 2.535 -7.590 21.049 1.00 0.00 H new ATOM 0 HD23 LEU A 33 2.837 -5.916 20.527 1.00 0.00 H new ATOM 462 N ALA A 34 -1.953 -5.643 18.714 1.00 0.00 N ATOM 463 CA ALA A 34 -2.978 -6.061 17.760 1.00 0.00 C ATOM 464 C ALA A 34 -2.739 -5.415 16.405 1.00 0.00 C ATOM 465 O ALA A 34 -2.885 -6.051 15.362 1.00 0.00 O ATOM 466 CB ALA A 34 -4.358 -5.653 18.252 1.00 0.00 C ATOM 0 H ALA A 34 -2.321 -5.172 19.541 1.00 0.00 H new ATOM 0 HA ALA A 34 -2.924 -7.146 17.666 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.110 -5.971 17.530 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -4.555 -6.125 19.214 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -4.399 -4.570 18.364 1.00 0.00 H new ATOM 472 N VAL A 35 -2.368 -4.138 16.434 1.00 0.00 N ATOM 473 CA VAL A 35 -2.100 -3.376 15.218 1.00 0.00 C ATOM 474 C VAL A 35 -1.042 -4.070 14.377 1.00 0.00 C ATOM 475 O VAL A 35 -1.166 -4.176 13.158 1.00 0.00 O ATOM 476 CB VAL A 35 -1.593 -1.958 15.541 1.00 0.00 C ATOM 477 CG1 VAL A 35 -1.124 -1.259 14.274 1.00 0.00 C ATOM 478 CG2 VAL A 35 -2.701 -1.126 16.167 1.00 0.00 C ATOM 0 H VAL A 35 -2.245 -3.605 17.295 1.00 0.00 H new ATOM 0 HA VAL A 35 -3.041 -3.311 14.671 1.00 0.00 H new ATOM 0 HB VAL A 35 -0.762 -2.053 16.240 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -0.769 -0.258 14.521 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -0.313 -1.830 13.822 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -1.953 -1.187 13.570 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -2.325 -0.127 16.389 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -3.538 -1.053 15.472 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -3.036 -1.601 17.089 1.00 0.00 H new ATOM 488 N ALA A 36 0.005 -4.542 15.047 1.00 0.00 N ATOM 489 CA ALA A 36 1.107 -5.235 14.385 1.00 0.00 C ATOM 490 C ALA A 36 0.625 -6.538 13.771 1.00 0.00 C ATOM 491 O ALA A 36 0.936 -6.854 12.623 1.00 0.00 O ATOM 492 CB ALA A 36 2.210 -5.552 15.383 1.00 0.00 C ATOM 0 H ALA A 36 0.114 -4.456 16.058 1.00 0.00 H new ATOM 0 HA ALA A 36 1.491 -4.579 13.604 1.00 0.00 H new ATOM 0 HB1 ALA A 36 3.024 -6.068 14.874 1.00 0.00 H new ATOM 0 HB2 ALA A 36 2.584 -4.625 15.818 1.00 0.00 H new ATOM 0 HB3 ALA A 36 1.814 -6.190 16.173 1.00 0.00 H new ATOM 498 N GLY A 37 -0.141 -7.294 14.553 1.00 0.00 N ATOM 499 CA GLY A 37 -0.684 -8.575 14.112 1.00 0.00 C ATOM 500 C GLY A 37 -1.350 -8.430 12.753 1.00 0.00 C ATOM 501 O GLY A 37 -0.960 -9.076 11.781 1.00 0.00 O ATOM 0 H GLY A 37 -0.402 -7.038 15.505 1.00 0.00 H new ATOM 0 HA2 GLY A 37 0.114 -9.315 14.056 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -1.407 -8.941 14.841 1.00 0.00 H new ATOM 505 N LEU A 38 -2.364 -7.571 12.699 1.00 0.00 N ATOM 506 CA LEU A 38 -3.109 -7.319 11.468 1.00 0.00 C ATOM 507 C LEU A 38 -2.184 -6.780 10.389 1.00 0.00 C ATOM 508 O LEU A 38 -2.298 -7.137 9.218 1.00 0.00 O ATOM 509 CB LEU A 38 -4.217 -6.293 11.713 1.00 0.00 C ATOM 510 CG LEU A 38 -5.405 -6.765 12.554 1.00 0.00 C ATOM 511 CD1 LEU A 38 -6.363 -5.616 12.825 1.00 0.00 C ATOM 512 CD2 LEU A 38 -6.171 -7.864 11.834 1.00 0.00 C ATOM 0 H LEU A 38 -2.691 -7.033 13.501 1.00 0.00 H new ATOM 0 HA LEU A 38 -3.546 -8.264 11.144 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -3.776 -5.424 12.201 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -4.594 -5.959 10.746 1.00 0.00 H new ATOM 0 HG LEU A 38 -5.007 -7.145 13.495 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -7.200 -5.974 13.424 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -5.841 -4.827 13.366 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -6.736 -5.222 11.879 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -7.011 -8.185 12.449 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -6.542 -7.485 10.882 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -5.509 -8.711 11.654 1.00 0.00 H new ATOM 524 N ILE A 39 -1.264 -5.913 10.800 1.00 0.00 N ATOM 525 CA ILE A 39 -0.301 -5.305 9.887 1.00 0.00 C ATOM 526 C ILE A 39 0.523 -6.375 9.192 1.00 0.00 C ATOM 527 O ILE A 39 0.750 -6.319 7.984 1.00 0.00 O ATOM 528 CB ILE A 39 0.670 -4.370 10.631 1.00 0.00 C ATOM 529 CG1 ILE A 39 -0.075 -3.146 11.168 1.00 0.00 C ATOM 530 CG2 ILE A 39 1.771 -3.892 9.697 1.00 0.00 C ATOM 531 CD1 ILE A 39 -0.727 -2.307 10.091 1.00 0.00 C ATOM 0 H ILE A 39 -1.165 -5.613 11.770 1.00 0.00 H new ATOM 0 HA ILE A 39 -0.875 -4.731 9.159 1.00 0.00 H new ATOM 0 HB ILE A 39 1.106 -4.931 11.458 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -0.840 -3.477 11.870 1.00 0.00 H new ATOM 0 HG13 ILE A 39 0.623 -2.524 11.727 1.00 0.00 H new ATOM 0 HG21 ILE A 39 2.448 -3.232 10.240 1.00 0.00 H new ATOM 0 HG22 ILE A 39 2.326 -4.751 9.320 1.00 0.00 H new ATOM 0 HG23 ILE A 39 1.329 -3.350 8.861 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -1.235 -1.458 10.549 1.00 0.00 H new ATOM 0 HD12 ILE A 39 0.035 -1.945 9.401 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -1.451 -2.913 9.546 1.00 0.00 H new ATOM 543 N TYR A 40 0.970 -7.354 9.974 1.00 0.00 N ATOM 544 CA TYR A 40 1.776 -8.457 9.459 1.00 0.00 C ATOM 545 C TYR A 40 0.942 -9.352 8.558 1.00 0.00 C ATOM 546 O TYR A 40 1.397 -9.797 7.506 1.00 0.00 O ATOM 547 CB TYR A 40 2.322 -9.305 10.610 1.00 0.00 C ATOM 548 CG TYR A 40 3.192 -10.457 10.162 1.00 0.00 C ATOM 549 CD1 TYR A 40 4.508 -10.245 9.771 1.00 0.00 C ATOM 550 CD2 TYR A 40 2.695 -11.754 10.133 1.00 0.00 C ATOM 551 CE1 TYR A 40 5.311 -11.292 9.361 1.00 0.00 C ATOM 552 CE2 TYR A 40 3.484 -12.813 9.725 1.00 0.00 C ATOM 553 CZ TYR A 40 4.801 -12.572 9.338 1.00 0.00 C ATOM 554 OH TYR A 40 5.598 -13.617 8.930 1.00 0.00 O ATOM 0 H TYR A 40 0.785 -7.405 10.976 1.00 0.00 H new ATOM 0 HA TYR A 40 2.601 -8.027 8.891 1.00 0.00 H new ATOM 0 HB2 TYR A 40 2.899 -8.665 11.278 1.00 0.00 H new ATOM 0 HB3 TYR A 40 1.485 -9.698 11.188 1.00 0.00 H new ATOM 0 HD1 TYR A 40 4.911 -9.243 9.788 1.00 0.00 H new ATOM 0 HD2 TYR A 40 1.674 -11.938 10.434 1.00 0.00 H new ATOM 0 HE1 TYR A 40 6.332 -11.108 9.060 1.00 0.00 H new ATOM 0 HE2 TYR A 40 3.084 -13.816 9.706 1.00 0.00 H new ATOM 0 HH TYR A 40 5.088 -14.453 8.973 1.00 0.00 H new ATOM 564 N SER A 41 -0.292 -9.609 8.986 1.00 0.00 N ATOM 565 CA SER A 41 -1.218 -10.450 8.235 1.00 0.00 C ATOM 566 C SER A 41 -1.475 -9.863 6.857 1.00 0.00 C ATOM 567 O SER A 41 -1.376 -10.551 5.843 1.00 0.00 O ATOM 568 CB SER A 41 -2.556 -10.562 8.969 1.00 0.00 C ATOM 569 OG SER A 41 -2.407 -11.252 10.198 1.00 0.00 O ATOM 0 H SER A 41 -0.675 -9.242 9.857 1.00 0.00 H new ATOM 0 HA SER A 41 -0.765 -11.436 8.138 1.00 0.00 H new ATOM 0 HB2 SER A 41 -2.957 -9.566 9.154 1.00 0.00 H new ATOM 0 HB3 SER A 41 -3.277 -11.084 8.340 1.00 0.00 H new ATOM 0 HG SER A 41 -1.943 -10.677 10.842 1.00 0.00 H new ATOM 575 N MET A 42 -1.806 -8.574 6.835 1.00 0.00 N ATOM 576 CA MET A 42 -2.083 -7.862 5.591 1.00 0.00 C ATOM 577 C MET A 42 -0.841 -7.809 4.718 1.00 0.00 C ATOM 578 O MET A 42 -0.909 -7.983 3.502 1.00 0.00 O ATOM 579 CB MET A 42 -2.529 -6.428 5.882 1.00 0.00 C ATOM 580 CG MET A 42 -2.921 -5.636 4.645 1.00 0.00 C ATOM 581 SD MET A 42 -3.470 -3.964 5.035 1.00 0.00 S ATOM 582 CE MET A 42 -1.925 -3.207 5.532 1.00 0.00 C ATOM 0 H MET A 42 -1.889 -7.998 7.672 1.00 0.00 H new ATOM 0 HA MET A 42 -2.877 -8.399 5.072 1.00 0.00 H new ATOM 0 HB2 MET A 42 -3.377 -6.455 6.567 1.00 0.00 H new ATOM 0 HB3 MET A 42 -1.722 -5.905 6.394 1.00 0.00 H new ATOM 0 HG2 MET A 42 -2.070 -5.585 3.966 1.00 0.00 H new ATOM 0 HG3 MET A 42 -3.718 -6.162 4.119 1.00 0.00 H new ATOM 0 HE1 MET A 42 -2.044 -2.124 5.564 1.00 0.00 H new ATOM 0 HE2 MET A 42 -1.643 -3.570 6.520 1.00 0.00 H new ATOM 0 HE3 MET A 42 -1.146 -3.465 4.815 1.00 0.00 H new ATOM 592 N LEU A 43 0.300 -7.566 5.357 1.00 0.00 N ATOM 593 CA LEU A 43 1.582 -7.485 4.663 1.00 0.00 C ATOM 594 C LEU A 43 2.065 -8.872 4.272 1.00 0.00 C ATOM 595 O LEU A 43 2.598 -9.076 3.183 1.00 0.00 O ATOM 596 CB LEU A 43 2.639 -6.841 5.563 1.00 0.00 C ATOM 597 CG LEU A 43 2.474 -5.346 5.840 1.00 0.00 C ATOM 598 CD1 LEU A 43 3.511 -4.867 6.843 1.00 0.00 C ATOM 599 CD2 LEU A 43 2.643 -4.540 4.560 1.00 0.00 C ATOM 0 H LEU A 43 0.362 -7.420 6.365 1.00 0.00 H new ATOM 0 HA LEU A 43 1.437 -6.878 3.769 1.00 0.00 H new ATOM 0 HB2 LEU A 43 2.642 -7.367 6.517 1.00 0.00 H new ATOM 0 HB3 LEU A 43 3.617 -6.999 5.109 1.00 0.00 H new ATOM 0 HG LEU A 43 1.472 -5.198 6.243 1.00 0.00 H new ATOM 0 HD11 LEU A 43 3.375 -3.801 7.025 1.00 0.00 H new ATOM 0 HD12 LEU A 43 3.392 -5.413 7.779 1.00 0.00 H new ATOM 0 HD13 LEU A 43 4.510 -5.043 6.445 1.00 0.00 H new ATOM 0 HD21 LEU A 43 2.522 -3.479 4.779 1.00 0.00 H new ATOM 0 HD22 LEU A 43 3.637 -4.714 4.149 1.00 0.00 H new ATOM 0 HD23 LEU A 43 1.891 -4.849 3.834 1.00 0.00 H new ATOM 611 N ARG A 44 1.870 -9.825 5.178 1.00 0.00 N ATOM 612 CA ARG A 44 2.276 -11.209 4.955 1.00 0.00 C ATOM 613 C ARG A 44 1.231 -11.946 4.134 1.00 0.00 C ATOM 614 O ARG A 44 1.552 -12.827 3.338 1.00 0.00 O ATOM 615 CB ARG A 44 2.445 -11.939 6.289 1.00 0.00 C ATOM 616 CG ARG A 44 2.956 -13.365 6.155 1.00 0.00 C ATOM 617 CD ARG A 44 4.382 -13.393 5.631 1.00 0.00 C ATOM 618 NE ARG A 44 4.895 -14.756 5.512 1.00 0.00 N ATOM 619 CZ ARG A 44 6.045 -15.074 4.927 1.00 0.00 C ATOM 620 NH1 ARG A 44 6.807 -14.123 4.404 1.00 0.00 N ATOM 621 NH2 ARG A 44 6.430 -16.341 4.866 1.00 0.00 N ATOM 0 H ARG A 44 1.429 -9.661 6.083 1.00 0.00 H new ATOM 0 HA ARG A 44 3.224 -11.194 4.418 1.00 0.00 H new ATOM 0 HB2 ARG A 44 3.136 -11.374 6.915 1.00 0.00 H new ATOM 0 HB3 ARG A 44 1.486 -11.955 6.806 1.00 0.00 H new ATOM 0 HG2 ARG A 44 2.913 -13.862 7.124 1.00 0.00 H new ATOM 0 HG3 ARG A 44 2.307 -13.924 5.481 1.00 0.00 H new ATOM 0 HD2 ARG A 44 4.420 -12.905 4.657 1.00 0.00 H new ATOM 0 HD3 ARG A 44 5.025 -12.821 6.299 1.00 0.00 H new ATOM 0 HE ARG A 44 4.334 -15.513 5.903 1.00 0.00 H new ATOM 0 HH11 ARG A 44 6.510 -13.148 4.451 1.00 0.00 H new ATOM 0 HH12 ARG A 44 7.690 -14.366 3.955 1.00 0.00 H new ATOM 0 HH21 ARG A 44 5.843 -17.072 5.268 1.00 0.00 H new ATOM 0 HH22 ARG A 44 7.313 -16.585 4.417 1.00 0.00 H new ATOM 635 N LYS A 45 -0.029 -11.572 4.340 1.00 0.00 N ATOM 636 CA LYS A 45 -1.149 -12.182 3.630 1.00 0.00 C ATOM 637 C LYS A 45 -1.185 -11.711 2.186 1.00 0.00 C ATOM 638 O LYS A 45 -1.342 -12.506 1.261 1.00 0.00 O ATOM 639 CB LYS A 45 -2.474 -11.804 4.294 1.00 0.00 C ATOM 640 CG LYS A 45 -3.695 -12.440 3.650 1.00 0.00 C ATOM 641 CD LYS A 45 -4.968 -12.068 4.393 1.00 0.00 C ATOM 642 CE LYS A 45 -6.191 -12.692 3.740 1.00 0.00 C ATOM 643 NZ LYS A 45 -7.445 -12.346 4.464 1.00 0.00 N ATOM 0 H LYS A 45 -0.301 -10.843 4.999 1.00 0.00 H new ATOM 0 HA LYS A 45 -1.013 -13.263 3.663 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -2.438 -12.094 5.344 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -2.585 -10.720 4.267 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -3.770 -12.118 2.611 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -3.581 -13.524 3.640 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -4.897 -12.400 5.429 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -5.077 -10.984 4.412 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -6.263 -12.353 2.707 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -6.075 -13.775 3.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -8.255 -12.791 3.987 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -7.387 -12.692 5.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -7.570 -11.314 4.468 1.00 0.00 H new ATOM 657 N ALA A 46 -1.037 -10.401 2.005 1.00 0.00 N ATOM 658 CA ALA A 46 -1.048 -9.791 0.679 1.00 0.00 C ATOM 659 C ALA A 46 -0.855 -8.286 0.802 1.00 0.00 C ATOM 660 O ALA A 46 -0.719 -7.763 1.906 1.00 0.00 O ATOM 661 CB ALA A 46 -2.368 -10.111 -0.017 1.00 0.00 C ATOM 0 H ALA A 46 -0.907 -9.737 2.768 1.00 0.00 H new ATOM 0 HA ALA A 46 -0.230 -10.195 0.082 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -2.377 -9.656 -1.007 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -2.476 -11.191 -0.113 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -3.195 -9.715 0.572 1.00 0.00 H new TER 667 ALA A 46