USER MOD reduce.3.24.130724 H: found=0, std=0, add=313, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 313 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 LEU N :NH3+ -120:sc= -0.219 (180deg=-1.95!) USER MOD Single : A 8 ASN : amide:sc= -0.393 K(o=-0.39,f=0.88) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= -0.0591 USER MOD Single : A 14 ASN : amide:sc= -0.434 K(o=-0.43,f=-1) USER MOD Single : A 21 THR OG1 : rot 27:sc= -0.659 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot -44:sc= 1.21 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= -0.764 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 1.033 -2.243 -15.177 1.00 0.00 N ATOM 2 CA LEU A 1 1.844 -1.085 -14.706 1.00 0.00 C ATOM 3 C LEU A 1 2.394 -1.381 -13.310 1.00 0.00 C ATOM 4 O LEU A 1 2.221 -2.464 -12.783 1.00 0.00 O ATOM 5 CB LEU A 1 0.964 0.166 -14.654 1.00 0.00 C ATOM 6 CG LEU A 1 1.015 0.880 -16.005 1.00 0.00 C ATOM 7 CD1 LEU A 1 -0.032 0.275 -16.943 1.00 0.00 C ATOM 8 CD2 LEU A 1 0.719 2.369 -15.806 1.00 0.00 C ATOM 0 H1 LEU A 1 1.446 -2.622 -16.053 1.00 0.00 H new ATOM 0 H2 LEU A 1 1.029 -2.984 -14.447 1.00 0.00 H new ATOM 0 H3 LEU A 1 0.058 -1.932 -15.360 1.00 0.00 H new ATOM 0 HA LEU A 1 2.673 -0.918 -15.394 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -0.063 -0.108 -14.414 1.00 0.00 H new ATOM 0 HB3 LEU A 1 1.308 0.834 -13.864 1.00 0.00 H new ATOM 0 HG LEU A 1 2.007 0.760 -16.441 1.00 0.00 H new ATOM 0 HD11 LEU A 1 0.005 0.784 -17.906 1.00 0.00 H new ATOM 0 HD12 LEU A 1 0.176 -0.785 -17.085 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -1.024 0.395 -16.507 1.00 0.00 H new ATOM 0 HD21 LEU A 1 0.755 2.879 -16.769 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -0.273 2.488 -15.369 1.00 0.00 H new ATOM 0 HD23 LEU A 1 1.464 2.802 -15.138 1.00 0.00 H new ATOM 22 N LEU A 2 3.056 -0.424 -12.709 1.00 0.00 N ATOM 23 CA LEU A 2 3.622 -0.642 -11.346 1.00 0.00 C ATOM 24 C LEU A 2 2.526 -0.429 -10.298 1.00 0.00 C ATOM 25 O LEU A 2 2.476 0.590 -9.634 1.00 0.00 O ATOM 26 CB LEU A 2 4.766 0.348 -11.104 1.00 0.00 C ATOM 27 CG LEU A 2 5.739 -0.240 -10.081 1.00 0.00 C ATOM 28 CD1 LEU A 2 7.160 0.233 -10.395 1.00 0.00 C ATOM 29 CD2 LEU A 2 5.347 0.227 -8.678 1.00 0.00 C ATOM 0 H LEU A 2 3.228 0.500 -13.106 1.00 0.00 H new ATOM 0 HA LEU A 2 4.003 -1.660 -11.268 1.00 0.00 H new ATOM 0 HB2 LEU A 2 5.286 0.556 -12.039 1.00 0.00 H new ATOM 0 HB3 LEU A 2 4.370 1.297 -10.742 1.00 0.00 H new ATOM 0 HG LEU A 2 5.700 -1.328 -10.128 1.00 0.00 H new ATOM 0 HD11 LEU A 2 7.853 -0.187 -9.665 1.00 0.00 H new ATOM 0 HD12 LEU A 2 7.441 -0.098 -11.395 1.00 0.00 H new ATOM 0 HD13 LEU A 2 7.200 1.321 -10.349 1.00 0.00 H new ATOM 0 HD21 LEU A 2 6.040 -0.192 -7.948 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.386 1.315 -8.633 1.00 0.00 H new ATOM 0 HD23 LEU A 2 4.335 -0.109 -8.452 1.00 0.00 H new ATOM 41 N ALA A 3 1.649 -1.389 -10.148 1.00 0.00 N ATOM 42 CA ALA A 3 0.550 -1.259 -9.147 1.00 0.00 C ATOM 43 C ALA A 3 0.602 -2.452 -8.185 1.00 0.00 C ATOM 44 O ALA A 3 -0.368 -3.166 -8.008 1.00 0.00 O ATOM 45 CB ALA A 3 -0.798 -1.234 -9.874 1.00 0.00 C ATOM 0 H ALA A 3 1.648 -2.260 -10.678 1.00 0.00 H new ATOM 0 HA ALA A 3 0.669 -0.334 -8.583 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -1.603 -1.139 -9.145 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -0.827 -0.386 -10.559 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -0.925 -2.159 -10.437 1.00 0.00 H new ATOM 51 N CYS A 4 1.734 -2.666 -7.564 1.00 0.00 N ATOM 52 CA CYS A 4 1.872 -3.805 -6.610 1.00 0.00 C ATOM 53 C CYS A 4 3.274 -3.764 -5.995 1.00 0.00 C ATOM 54 O CYS A 4 4.232 -4.241 -6.573 1.00 0.00 O ATOM 55 CB CYS A 4 1.663 -5.128 -7.362 1.00 0.00 C ATOM 56 SG CYS A 4 1.799 -6.539 -6.227 1.00 0.00 S ATOM 0 H CYS A 4 2.573 -2.097 -7.678 1.00 0.00 H new ATOM 0 HA CYS A 4 1.125 -3.728 -5.820 1.00 0.00 H new ATOM 0 HB2 CYS A 4 0.682 -5.131 -7.838 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.403 -5.221 -8.157 1.00 0.00 H new ATOM 61 N LEU A 5 3.393 -3.189 -4.828 1.00 0.00 N ATOM 62 CA LEU A 5 4.726 -3.100 -4.160 1.00 0.00 C ATOM 63 C LEU A 5 5.227 -4.506 -3.832 1.00 0.00 C ATOM 64 O LEU A 5 6.409 -4.786 -3.908 1.00 0.00 O ATOM 65 CB LEU A 5 4.604 -2.292 -2.862 1.00 0.00 C ATOM 66 CG LEU A 5 3.946 -0.938 -3.144 1.00 0.00 C ATOM 67 CD1 LEU A 5 3.780 -0.172 -1.830 1.00 0.00 C ATOM 68 CD2 LEU A 5 4.825 -0.122 -4.097 1.00 0.00 C ATOM 0 H LEU A 5 2.621 -2.775 -4.306 1.00 0.00 H new ATOM 0 HA LEU A 5 5.429 -2.606 -4.830 1.00 0.00 H new ATOM 0 HB2 LEU A 5 4.013 -2.847 -2.133 1.00 0.00 H new ATOM 0 HB3 LEU A 5 5.591 -2.141 -2.424 1.00 0.00 H new ATOM 0 HG LEU A 5 2.971 -1.101 -3.603 1.00 0.00 H new ATOM 0 HD11 LEU A 5 3.312 0.792 -2.028 1.00 0.00 H new ATOM 0 HD12 LEU A 5 3.152 -0.748 -1.150 1.00 0.00 H new ATOM 0 HD13 LEU A 5 4.758 -0.014 -1.375 1.00 0.00 H new ATOM 0 HD21 LEU A 5 4.352 0.840 -4.294 1.00 0.00 H new ATOM 0 HD22 LEU A 5 5.802 0.040 -3.642 1.00 0.00 H new ATOM 0 HD23 LEU A 5 4.947 -0.665 -5.034 1.00 0.00 H new ATOM 80 N PHE A 6 4.335 -5.387 -3.466 1.00 0.00 N ATOM 81 CA PHE A 6 4.749 -6.782 -3.126 1.00 0.00 C ATOM 82 C PHE A 6 3.736 -7.776 -3.700 1.00 0.00 C ATOM 83 O PHE A 6 3.974 -8.394 -4.721 1.00 0.00 O ATOM 84 CB PHE A 6 4.823 -6.938 -1.603 1.00 0.00 C ATOM 85 CG PHE A 6 5.978 -6.125 -1.067 1.00 0.00 C ATOM 86 CD1 PHE A 6 5.817 -4.757 -0.820 1.00 0.00 C ATOM 87 CD2 PHE A 6 7.211 -6.741 -0.819 1.00 0.00 C ATOM 88 CE1 PHE A 6 6.887 -4.004 -0.323 1.00 0.00 C ATOM 89 CE2 PHE A 6 8.281 -5.988 -0.321 1.00 0.00 C ATOM 90 CZ PHE A 6 8.120 -4.620 -0.074 1.00 0.00 C ATOM 0 H PHE A 6 3.335 -5.202 -3.387 1.00 0.00 H new ATOM 0 HA PHE A 6 5.730 -6.983 -3.557 1.00 0.00 H new ATOM 0 HB2 PHE A 6 3.890 -6.607 -1.147 1.00 0.00 H new ATOM 0 HB3 PHE A 6 4.951 -7.988 -1.340 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.866 -4.282 -1.013 1.00 0.00 H new ATOM 0 HD2 PHE A 6 7.336 -7.796 -1.012 1.00 0.00 H new ATOM 0 HE1 PHE A 6 6.762 -2.948 -0.132 1.00 0.00 H new ATOM 0 HE2 PHE A 6 9.231 -6.463 -0.127 1.00 0.00 H new ATOM 0 HZ PHE A 6 8.946 -4.039 0.309 1.00 0.00 H new ATOM 100 N GLY A 7 2.611 -7.930 -3.053 1.00 0.00 N ATOM 101 CA GLY A 7 1.576 -8.882 -3.552 1.00 0.00 C ATOM 102 C GLY A 7 1.928 -10.306 -3.116 1.00 0.00 C ATOM 103 O GLY A 7 1.566 -11.268 -3.767 1.00 0.00 O ATOM 0 H GLY A 7 2.364 -7.435 -2.196 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.596 -8.605 -3.163 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.514 -8.829 -4.639 1.00 0.00 H new ATOM 107 N ASN A 8 2.628 -10.449 -2.016 1.00 0.00 N ATOM 108 CA ASN A 8 3.001 -11.812 -1.536 1.00 0.00 C ATOM 109 C ASN A 8 1.919 -12.359 -0.592 1.00 0.00 C ATOM 110 O ASN A 8 2.114 -13.368 0.058 1.00 0.00 O ATOM 111 CB ASN A 8 4.336 -11.742 -0.791 1.00 0.00 C ATOM 112 CG ASN A 8 5.039 -13.098 -0.875 1.00 0.00 C ATOM 113 OD1 ASN A 8 4.599 -14.061 -0.280 1.00 0.00 O ATOM 114 ND2 ASN A 8 6.120 -13.215 -1.596 1.00 0.00 N ATOM 0 H ASN A 8 2.956 -9.680 -1.432 1.00 0.00 H new ATOM 0 HA ASN A 8 3.091 -12.477 -2.395 1.00 0.00 H new ATOM 0 HB2 ASN A 8 4.967 -10.966 -1.225 1.00 0.00 H new ATOM 0 HB3 ASN A 8 4.169 -11.471 0.251 1.00 0.00 H new ATOM 0 HD21 ASN A 8 6.595 -14.115 -1.660 1.00 0.00 H new ATOM 0 HD22 ASN A 8 6.490 -12.406 -2.096 1.00 0.00 H new ATOM 121 N GLY A 9 0.778 -11.710 -0.516 1.00 0.00 N ATOM 122 CA GLY A 9 -0.311 -12.201 0.375 1.00 0.00 C ATOM 123 C GLY A 9 -0.062 -11.785 1.834 1.00 0.00 C ATOM 124 O GLY A 9 -0.881 -12.047 2.694 1.00 0.00 O ATOM 0 H GLY A 9 0.559 -10.860 -1.036 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.268 -11.803 0.038 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.377 -13.287 0.309 1.00 0.00 H new ATOM 128 N ARG A 10 1.050 -11.144 2.128 1.00 0.00 N ATOM 129 CA ARG A 10 1.327 -10.725 3.534 1.00 0.00 C ATOM 130 C ARG A 10 1.588 -9.219 3.575 1.00 0.00 C ATOM 131 O ARG A 10 2.291 -8.680 2.742 1.00 0.00 O ATOM 132 CB ARG A 10 2.559 -11.466 4.056 1.00 0.00 C ATOM 133 CG ARG A 10 3.723 -11.246 3.093 1.00 0.00 C ATOM 134 CD ARG A 10 4.930 -12.066 3.548 1.00 0.00 C ATOM 135 NE ARG A 10 5.230 -11.760 4.980 1.00 0.00 N ATOM 136 CZ ARG A 10 5.866 -10.659 5.331 1.00 0.00 C ATOM 137 NH1 ARG A 10 6.260 -9.777 4.441 1.00 0.00 N ATOM 138 NH2 ARG A 10 6.106 -10.439 6.595 1.00 0.00 N ATOM 0 H ARG A 10 1.773 -10.896 1.452 1.00 0.00 H new ATOM 0 HA ARG A 10 0.466 -10.964 4.158 1.00 0.00 H new ATOM 0 HB2 ARG A 10 2.821 -11.105 5.050 1.00 0.00 H new ATOM 0 HB3 ARG A 10 2.345 -12.531 4.150 1.00 0.00 H new ATOM 0 HG2 ARG A 10 3.433 -11.538 2.084 1.00 0.00 H new ATOM 0 HG3 ARG A 10 3.983 -10.188 3.057 1.00 0.00 H new ATOM 0 HD2 ARG A 10 4.726 -13.130 3.427 1.00 0.00 H new ATOM 0 HD3 ARG A 10 5.795 -11.835 2.927 1.00 0.00 H new ATOM 0 HE ARG A 10 4.936 -12.418 5.702 1.00 0.00 H new ATOM 0 HH11 ARG A 10 6.076 -9.935 3.450 1.00 0.00 H new ATOM 0 HH12 ARG A 10 6.750 -8.934 4.741 1.00 0.00 H new ATOM 0 HH21 ARG A 10 5.803 -11.114 7.297 1.00 0.00 H new ATOM 0 HH22 ARG A 10 6.597 -9.592 6.881 1.00 0.00 H new ATOM 152 N CYS A 11 1.022 -8.542 4.537 1.00 0.00 N ATOM 153 CA CYS A 11 1.227 -7.063 4.639 1.00 0.00 C ATOM 154 C CYS A 11 1.136 -6.602 6.093 1.00 0.00 C ATOM 155 O CYS A 11 0.691 -7.324 6.965 1.00 0.00 O ATOM 156 CB CYS A 11 0.148 -6.336 3.832 1.00 0.00 C ATOM 157 SG CYS A 11 -1.498 -6.913 4.337 1.00 0.00 S ATOM 0 H CYS A 11 0.426 -8.947 5.259 1.00 0.00 H new ATOM 0 HA CYS A 11 2.217 -6.830 4.248 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.229 -5.260 3.987 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.295 -6.516 2.767 1.00 0.00 H new ATOM 162 N SER A 12 1.532 -5.382 6.340 1.00 0.00 N ATOM 163 CA SER A 12 1.455 -4.816 7.720 1.00 0.00 C ATOM 164 C SER A 12 0.405 -3.690 7.754 1.00 0.00 C ATOM 165 O SER A 12 0.022 -3.219 8.808 1.00 0.00 O ATOM 166 CB SER A 12 2.821 -4.255 8.119 1.00 0.00 C ATOM 167 OG SER A 12 3.803 -5.273 7.980 1.00 0.00 O ATOM 0 H SER A 12 1.910 -4.746 5.638 1.00 0.00 H new ATOM 0 HA SER A 12 1.168 -5.601 8.420 1.00 0.00 H new ATOM 0 HB2 SER A 12 3.074 -3.401 7.491 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.794 -3.897 9.148 1.00 0.00 H new ATOM 0 HG SER A 12 4.681 -4.918 8.233 1.00 0.00 H new ATOM 173 N SER A 13 -0.064 -3.264 6.605 1.00 0.00 N ATOM 174 CA SER A 13 -1.086 -2.185 6.540 1.00 0.00 C ATOM 175 C SER A 13 -1.711 -2.207 5.143 1.00 0.00 C ATOM 176 O SER A 13 -1.291 -2.963 4.286 1.00 0.00 O ATOM 177 CB SER A 13 -0.421 -0.830 6.784 1.00 0.00 C ATOM 178 OG SER A 13 0.886 -0.840 6.224 1.00 0.00 O ATOM 0 H SER A 13 0.227 -3.628 5.698 1.00 0.00 H new ATOM 0 HA SER A 13 -1.851 -2.342 7.300 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.015 -0.034 6.335 1.00 0.00 H new ATOM 0 HB3 SER A 13 -0.369 -0.625 7.853 1.00 0.00 H new ATOM 0 HG SER A 13 1.314 0.028 6.377 1.00 0.00 H new ATOM 184 N ASN A 14 -2.708 -1.395 4.904 1.00 0.00 N ATOM 185 CA ASN A 14 -3.357 -1.380 3.558 1.00 0.00 C ATOM 186 C ASN A 14 -2.339 -0.953 2.495 1.00 0.00 C ATOM 187 O ASN A 14 -2.345 -1.451 1.383 1.00 0.00 O ATOM 188 CB ASN A 14 -4.529 -0.396 3.568 1.00 0.00 C ATOM 189 CG ASN A 14 -5.806 -1.128 3.987 1.00 0.00 C ATOM 190 OD1 ASN A 14 -5.811 -1.854 4.960 1.00 0.00 O ATOM 191 ND2 ASN A 14 -6.896 -0.966 3.288 1.00 0.00 N ATOM 0 H ASN A 14 -3.101 -0.742 5.582 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.722 -2.380 3.324 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -4.324 0.423 4.257 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -4.657 0.044 2.579 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -7.752 -1.449 3.559 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -6.892 -0.356 2.471 1.00 0.00 H new ATOM 198 N ARG A 15 -1.470 -0.033 2.826 1.00 0.00 N ATOM 199 CA ARG A 15 -0.453 0.439 1.838 1.00 0.00 C ATOM 200 C ARG A 15 0.565 -0.664 1.529 1.00 0.00 C ATOM 201 O ARG A 15 1.342 -0.544 0.599 1.00 0.00 O ATOM 202 CB ARG A 15 0.277 1.659 2.403 1.00 0.00 C ATOM 203 CG ARG A 15 -0.480 2.932 2.020 1.00 0.00 C ATOM 204 CD ARG A 15 0.025 4.101 2.868 1.00 0.00 C ATOM 205 NE ARG A 15 1.378 4.518 2.386 1.00 0.00 N ATOM 206 CZ ARG A 15 2.103 5.397 3.049 1.00 0.00 C ATOM 207 NH1 ARG A 15 1.673 5.946 4.162 1.00 0.00 N ATOM 208 NH2 ARG A 15 3.278 5.730 2.587 1.00 0.00 N ATOM 0 H ARG A 15 -1.421 0.414 3.742 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.967 0.704 0.914 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.352 1.581 3.488 1.00 0.00 H new ATOM 0 HB3 ARG A 15 1.295 1.698 2.015 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.337 3.148 0.961 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -1.550 2.792 2.175 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.670 4.938 2.803 1.00 0.00 H new ATOM 0 HD3 ARG A 15 0.075 3.809 3.917 1.00 0.00 H new ATOM 0 HE ARG A 15 1.748 4.114 1.526 1.00 0.00 H new ATOM 0 HH11 ARG A 15 0.757 5.695 4.534 1.00 0.00 H new ATOM 0 HH12 ARG A 15 2.255 6.623 4.655 1.00 0.00 H new ATOM 0 HH21 ARG A 15 3.624 5.311 1.724 1.00 0.00 H new ATOM 0 HH22 ARG A 15 3.850 6.409 3.089 1.00 0.00 H new ATOM 222 N ASP A 16 0.570 -1.736 2.283 1.00 0.00 N ATOM 223 CA ASP A 16 1.539 -2.838 2.010 1.00 0.00 C ATOM 224 C ASP A 16 0.917 -3.863 1.054 1.00 0.00 C ATOM 225 O ASP A 16 1.397 -4.975 0.940 1.00 0.00 O ATOM 226 CB ASP A 16 1.894 -3.528 3.324 1.00 0.00 C ATOM 227 CG ASP A 16 3.108 -2.841 3.953 1.00 0.00 C ATOM 228 OD1 ASP A 16 4.213 -3.111 3.511 1.00 0.00 O ATOM 229 OD2 ASP A 16 2.912 -2.055 4.866 1.00 0.00 O ATOM 0 H ASP A 16 -0.055 -1.894 3.074 1.00 0.00 H new ATOM 0 HA ASP A 16 2.436 -2.421 1.551 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.046 -3.488 4.008 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.111 -4.581 3.146 1.00 0.00 H new ATOM 234 N CYS A 17 -0.148 -3.508 0.367 1.00 0.00 N ATOM 235 CA CYS A 17 -0.787 -4.478 -0.571 1.00 0.00 C ATOM 236 C CYS A 17 -0.692 -3.958 -2.008 1.00 0.00 C ATOM 237 O CYS A 17 -0.027 -2.975 -2.276 1.00 0.00 O ATOM 238 CB CYS A 17 -2.252 -4.666 -0.186 1.00 0.00 C ATOM 239 SG CYS A 17 -2.342 -5.520 1.402 1.00 0.00 S ATOM 0 H CYS A 17 -0.596 -2.593 0.418 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.268 -5.434 -0.507 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.751 -3.699 -0.121 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.771 -5.242 -0.952 1.00 0.00 H new ATOM 244 N CYS A 18 -1.345 -4.619 -2.936 1.00 0.00 N ATOM 245 CA CYS A 18 -1.284 -4.173 -4.362 1.00 0.00 C ATOM 246 C CYS A 18 -2.671 -3.713 -4.820 1.00 0.00 C ATOM 247 O CYS A 18 -3.617 -3.703 -4.055 1.00 0.00 O ATOM 248 CB CYS A 18 -0.811 -5.335 -5.244 1.00 0.00 C ATOM 249 SG CYS A 18 0.742 -6.003 -4.590 1.00 0.00 S ATOM 0 H CYS A 18 -1.916 -5.447 -2.766 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.583 -3.343 -4.449 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.571 -6.116 -5.272 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.668 -4.992 -6.269 1.00 0.00 H new ATOM 254 N GLU A 19 -2.792 -3.326 -6.066 1.00 0.00 N ATOM 255 CA GLU A 19 -4.109 -2.853 -6.590 1.00 0.00 C ATOM 256 C GLU A 19 -5.139 -3.984 -6.520 1.00 0.00 C ATOM 257 O GLU A 19 -6.248 -3.794 -6.058 1.00 0.00 O ATOM 258 CB GLU A 19 -3.945 -2.405 -8.044 1.00 0.00 C ATOM 259 CG GLU A 19 -5.089 -1.463 -8.422 1.00 0.00 C ATOM 260 CD GLU A 19 -6.338 -2.282 -8.753 1.00 0.00 C ATOM 261 OE1 GLU A 19 -6.337 -2.936 -9.783 1.00 0.00 O ATOM 262 OE2 GLU A 19 -7.274 -2.241 -7.972 1.00 0.00 O ATOM 0 H GLU A 19 -2.031 -3.318 -6.745 1.00 0.00 H new ATOM 0 HA GLU A 19 -4.456 -2.017 -5.983 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -2.987 -1.901 -8.174 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -3.941 -3.272 -8.704 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -5.297 -0.779 -7.599 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -4.804 -0.853 -9.279 1.00 0.00 H new ATOM 269 N LEU A 20 -4.783 -5.161 -6.977 1.00 0.00 N ATOM 270 CA LEU A 20 -5.740 -6.312 -6.943 1.00 0.00 C ATOM 271 C LEU A 20 -6.232 -6.549 -5.507 1.00 0.00 C ATOM 272 O LEU A 20 -7.289 -7.110 -5.291 1.00 0.00 O ATOM 273 CB LEU A 20 -5.034 -7.576 -7.457 1.00 0.00 C ATOM 274 CG LEU A 20 -5.984 -8.405 -8.337 1.00 0.00 C ATOM 275 CD1 LEU A 20 -7.225 -8.808 -7.534 1.00 0.00 C ATOM 276 CD2 LEU A 20 -6.410 -7.583 -9.557 1.00 0.00 C ATOM 0 H LEU A 20 -3.868 -5.374 -7.373 1.00 0.00 H new ATOM 0 HA LEU A 20 -6.596 -6.083 -7.578 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -4.149 -7.298 -8.029 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -4.693 -8.177 -6.614 1.00 0.00 H new ATOM 0 HG LEU A 20 -5.464 -9.304 -8.669 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -7.892 -9.395 -8.165 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -6.923 -9.404 -6.673 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -7.744 -7.912 -7.192 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -7.083 -8.175 -10.177 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -6.922 -6.679 -9.226 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.529 -7.309 -10.137 1.00 0.00 H new ATOM 288 N THR A 21 -5.474 -6.118 -4.531 1.00 0.00 N ATOM 289 CA THR A 21 -5.886 -6.305 -3.111 1.00 0.00 C ATOM 290 C THR A 21 -5.717 -4.973 -2.370 1.00 0.00 C ATOM 291 O THR A 21 -4.682 -4.726 -1.793 1.00 0.00 O ATOM 292 CB THR A 21 -4.995 -7.366 -2.459 1.00 0.00 C ATOM 293 OG1 THR A 21 -3.636 -6.953 -2.543 1.00 0.00 O ATOM 294 CG2 THR A 21 -5.173 -8.701 -3.186 1.00 0.00 C ATOM 0 H THR A 21 -4.581 -5.641 -4.660 1.00 0.00 H new ATOM 0 HA THR A 21 -6.926 -6.628 -3.064 1.00 0.00 H new ATOM 0 HB THR A 21 -5.275 -7.487 -1.413 1.00 0.00 H new ATOM 0 HG1 THR A 21 -3.593 -5.975 -2.586 1.00 0.00 H new ATOM 0 HG21 THR A 21 -4.538 -9.456 -2.721 1.00 0.00 H new ATOM 0 HG22 THR A 21 -6.215 -9.014 -3.122 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.892 -8.585 -4.233 1.00 0.00 H new ATOM 302 N PRO A 22 -6.733 -4.140 -2.410 1.00 0.00 N ATOM 303 CA PRO A 22 -6.712 -2.802 -1.742 1.00 0.00 C ATOM 304 C PRO A 22 -6.929 -2.905 -0.226 1.00 0.00 C ATOM 305 O PRO A 22 -7.042 -1.892 0.443 1.00 0.00 O ATOM 306 CB PRO A 22 -7.858 -2.051 -2.403 1.00 0.00 C ATOM 307 CG PRO A 22 -8.826 -3.091 -2.931 1.00 0.00 C ATOM 308 CD PRO A 22 -8.042 -4.389 -3.118 1.00 0.00 C ATOM 0 HA PRO A 22 -5.748 -2.306 -1.855 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -8.351 -1.394 -1.687 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.490 -1.421 -3.213 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -9.651 -3.237 -2.233 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -9.262 -2.766 -3.876 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -8.572 -5.239 -2.688 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -7.887 -4.611 -4.174 1.00 0.00 H new ATOM 316 N VAL A 23 -6.987 -4.096 0.331 1.00 0.00 N ATOM 317 CA VAL A 23 -7.195 -4.203 1.810 1.00 0.00 C ATOM 318 C VAL A 23 -6.097 -5.061 2.456 1.00 0.00 C ATOM 319 O VAL A 23 -5.604 -6.008 1.876 1.00 0.00 O ATOM 320 CB VAL A 23 -8.582 -4.799 2.097 1.00 0.00 C ATOM 321 CG1 VAL A 23 -8.683 -6.229 1.565 1.00 0.00 C ATOM 322 CG2 VAL A 23 -8.838 -4.799 3.607 1.00 0.00 C ATOM 0 H VAL A 23 -6.901 -4.982 -0.166 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.139 -3.205 2.244 1.00 0.00 H new ATOM 0 HB VAL A 23 -9.330 -4.187 1.593 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -9.674 -6.628 1.781 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -8.518 -6.229 0.487 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -7.929 -6.851 2.047 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -9.822 -5.222 3.809 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -8.076 -5.398 4.105 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -8.798 -3.777 3.983 1.00 0.00 H new ATOM 332 N CYS A 24 -5.731 -4.727 3.667 1.00 0.00 N ATOM 333 CA CYS A 24 -4.683 -5.502 4.395 1.00 0.00 C ATOM 334 C CYS A 24 -5.278 -5.960 5.730 1.00 0.00 C ATOM 335 O CYS A 24 -5.272 -5.232 6.705 1.00 0.00 O ATOM 336 CB CYS A 24 -3.461 -4.602 4.635 1.00 0.00 C ATOM 337 SG CYS A 24 -2.183 -5.478 5.586 1.00 0.00 S ATOM 0 H CYS A 24 -6.119 -3.941 4.188 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.366 -6.368 3.814 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.050 -4.278 3.679 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.766 -3.703 5.171 1.00 0.00 H new ATOM 342 N LYS A 25 -5.799 -7.157 5.770 1.00 0.00 N ATOM 343 CA LYS A 25 -6.410 -7.671 7.033 1.00 0.00 C ATOM 344 C LYS A 25 -5.801 -9.027 7.389 1.00 0.00 C ATOM 345 O LYS A 25 -5.385 -9.774 6.526 1.00 0.00 O ATOM 346 CB LYS A 25 -7.922 -7.826 6.841 1.00 0.00 C ATOM 347 CG LYS A 25 -8.196 -8.701 5.615 1.00 0.00 C ATOM 348 CD LYS A 25 -9.595 -9.311 5.728 1.00 0.00 C ATOM 349 CE LYS A 25 -10.626 -8.335 5.156 1.00 0.00 C ATOM 350 NZ LYS A 25 -11.950 -9.011 5.059 1.00 0.00 N ATOM 0 H LYS A 25 -5.829 -7.803 4.981 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.213 -6.966 7.840 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.367 -8.276 7.728 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.385 -6.848 6.713 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -8.119 -8.106 4.705 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.448 -9.490 5.543 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.635 -10.257 5.188 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.825 -9.529 6.771 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.701 -7.454 5.794 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.309 -7.990 4.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -12.651 -8.348 4.670 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.872 -9.838 4.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -12.253 -9.319 6.005 1.00 0.00 H new ATOM 364 N ARG A 26 -5.746 -9.344 8.660 1.00 0.00 N ATOM 365 CA ARG A 26 -5.164 -10.649 9.100 1.00 0.00 C ATOM 366 C ARG A 26 -3.704 -10.741 8.648 1.00 0.00 C ATOM 367 O ARG A 26 -3.195 -11.812 8.377 1.00 0.00 O ATOM 368 CB ARG A 26 -5.960 -11.807 8.497 1.00 0.00 C ATOM 369 CG ARG A 26 -7.375 -11.811 9.078 1.00 0.00 C ATOM 370 CD ARG A 26 -7.381 -12.577 10.402 1.00 0.00 C ATOM 371 NE ARG A 26 -8.792 -12.873 10.800 1.00 0.00 N ATOM 372 CZ ARG A 26 -9.069 -13.743 11.751 1.00 0.00 C ATOM 373 NH1 ARG A 26 -8.122 -14.388 12.393 1.00 0.00 N ATOM 374 NH2 ARG A 26 -10.316 -13.969 12.062 1.00 0.00 N ATOM 0 H ARG A 26 -6.082 -8.749 9.417 1.00 0.00 H new ATOM 0 HA ARG A 26 -5.212 -10.710 10.187 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -6.001 -11.708 7.412 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -5.464 -12.754 8.712 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -7.718 -10.788 9.236 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -8.067 -12.274 8.375 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -6.818 -13.505 10.300 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -6.889 -11.989 11.177 1.00 0.00 H new ATOM 0 HE ARG A 26 -9.556 -12.392 10.326 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -7.143 -14.221 12.160 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -8.365 -15.056 13.125 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -11.062 -13.475 11.571 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -10.545 -14.639 12.796 1.00 0.00 H new ATOM 388 N GLY A 27 -3.033 -9.623 8.572 1.00 0.00 N ATOM 389 CA GLY A 27 -1.603 -9.624 8.144 1.00 0.00 C ATOM 390 C GLY A 27 -1.492 -10.163 6.716 1.00 0.00 C ATOM 391 O GLY A 27 -0.495 -10.754 6.345 1.00 0.00 O ATOM 0 H GLY A 27 -3.416 -8.703 8.789 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -1.198 -8.613 8.194 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.011 -10.239 8.822 1.00 0.00 H new ATOM 395 N SER A 28 -2.507 -9.961 5.915 1.00 0.00 N ATOM 396 CA SER A 28 -2.466 -10.459 4.510 1.00 0.00 C ATOM 397 C SER A 28 -3.218 -9.488 3.601 1.00 0.00 C ATOM 398 O SER A 28 -3.880 -8.583 4.067 1.00 0.00 O ATOM 399 CB SER A 28 -3.117 -11.840 4.435 1.00 0.00 C ATOM 400 OG SER A 28 -2.140 -12.836 4.710 1.00 0.00 O ATOM 0 H SER A 28 -3.363 -9.472 6.175 1.00 0.00 H new ATOM 0 HA SER A 28 -1.429 -10.531 4.183 1.00 0.00 H new ATOM 0 HB2 SER A 28 -3.935 -11.909 5.152 1.00 0.00 H new ATOM 0 HB3 SER A 28 -3.547 -11.999 3.446 1.00 0.00 H new ATOM 0 HG SER A 28 -1.311 -12.622 4.232 1.00 0.00 H new ATOM 406 N CYS A 29 -3.113 -9.662 2.308 1.00 0.00 N ATOM 407 CA CYS A 29 -3.819 -8.737 1.368 1.00 0.00 C ATOM 408 C CYS A 29 -4.985 -9.453 0.693 1.00 0.00 C ATOM 409 O CYS A 29 -4.874 -10.595 0.287 1.00 0.00 O ATOM 410 CB CYS A 29 -2.850 -8.272 0.280 1.00 0.00 C ATOM 411 SG CYS A 29 -1.510 -7.320 1.020 1.00 0.00 S ATOM 0 H CYS A 29 -2.571 -10.402 1.863 1.00 0.00 H new ATOM 0 HA CYS A 29 -4.190 -7.886 1.939 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.446 -9.133 -0.252 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.378 -7.663 -0.454 1.00 0.00 H new ATOM 416 N VAL A 30 -6.098 -8.776 0.543 1.00 0.00 N ATOM 417 CA VAL A 30 -7.265 -9.394 -0.135 1.00 0.00 C ATOM 418 C VAL A 30 -8.086 -8.295 -0.815 1.00 0.00 C ATOM 419 O VAL A 30 -7.680 -7.141 -0.877 1.00 0.00 O ATOM 420 CB VAL A 30 -8.124 -10.161 0.881 1.00 0.00 C ATOM 421 CG1 VAL A 30 -7.258 -11.197 1.599 1.00 0.00 C ATOM 422 CG2 VAL A 30 -8.715 -9.197 1.913 1.00 0.00 C ATOM 0 H VAL A 30 -6.242 -7.819 0.865 1.00 0.00 H new ATOM 0 HA VAL A 30 -6.920 -10.103 -0.888 1.00 0.00 H new ATOM 0 HB VAL A 30 -8.937 -10.658 0.351 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -7.866 -11.742 2.321 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -6.846 -11.895 0.870 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -6.443 -10.693 2.119 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -9.321 -9.755 2.627 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -7.908 -8.690 2.441 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -9.337 -8.459 1.407 1.00 0.00 H new ATOM 432 N SER A 31 -9.235 -8.651 -1.320 1.00 0.00 N ATOM 433 CA SER A 31 -10.103 -7.654 -2.003 1.00 0.00 C ATOM 434 C SER A 31 -10.926 -6.891 -0.967 1.00 0.00 C ATOM 435 O SER A 31 -11.691 -7.468 -0.217 1.00 0.00 O ATOM 436 CB SER A 31 -11.043 -8.370 -2.973 1.00 0.00 C ATOM 437 OG SER A 31 -11.313 -7.518 -4.079 1.00 0.00 O ATOM 0 H SER A 31 -9.612 -9.598 -1.288 1.00 0.00 H new ATOM 0 HA SER A 31 -9.477 -6.953 -2.555 1.00 0.00 H new ATOM 0 HB2 SER A 31 -10.590 -9.300 -3.317 1.00 0.00 H new ATOM 0 HB3 SER A 31 -11.972 -8.636 -2.468 1.00 0.00 H new ATOM 0 HG SER A 31 -11.914 -7.974 -4.704 1.00 0.00 H new ATOM 443 N SER A 32 -10.767 -5.593 -0.920 1.00 0.00 N ATOM 444 CA SER A 32 -11.531 -4.769 0.065 1.00 0.00 C ATOM 445 C SER A 32 -13.035 -4.941 -0.169 1.00 0.00 C ATOM 446 O SER A 32 -13.829 -4.817 0.744 1.00 0.00 O ATOM 447 CB SER A 32 -11.154 -3.296 -0.104 1.00 0.00 C ATOM 448 OG SER A 32 -11.674 -2.816 -1.336 1.00 0.00 O ATOM 0 H SER A 32 -10.137 -5.066 -1.525 1.00 0.00 H new ATOM 0 HA SER A 32 -11.286 -5.097 1.075 1.00 0.00 H new ATOM 0 HB2 SER A 32 -11.551 -2.710 0.725 1.00 0.00 H new ATOM 0 HB3 SER A 32 -10.070 -3.182 -0.084 1.00 0.00 H new ATOM 0 HG SER A 32 -11.435 -1.872 -1.446 1.00 0.00 H new ATOM 454 N GLY A 33 -13.427 -5.228 -1.385 1.00 0.00 N ATOM 455 CA GLY A 33 -14.876 -5.412 -1.685 1.00 0.00 C ATOM 456 C GLY A 33 -15.373 -4.251 -2.561 1.00 0.00 C ATOM 457 O GLY A 33 -14.596 -3.394 -2.932 1.00 0.00 O ATOM 0 H GLY A 33 -12.803 -5.343 -2.183 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -15.034 -6.361 -2.198 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -15.447 -5.452 -0.758 1.00 0.00 H new ATOM 461 N PRO A 34 -16.655 -4.250 -2.872 1.00 0.00 N ATOM 462 CA PRO A 34 -17.298 -3.195 -3.714 1.00 0.00 C ATOM 463 C PRO A 34 -17.735 -2.010 -2.850 1.00 0.00 C ATOM 464 O PRO A 34 -18.211 -2.181 -1.742 1.00 0.00 O ATOM 465 CB PRO A 34 -18.504 -3.910 -4.308 1.00 0.00 C ATOM 466 CG PRO A 34 -18.857 -5.055 -3.374 1.00 0.00 C ATOM 467 CD PRO A 34 -17.664 -5.284 -2.441 1.00 0.00 C ATOM 0 HA PRO A 34 -16.632 -2.783 -4.472 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -19.345 -3.224 -4.410 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -18.275 -4.285 -5.306 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -19.751 -4.816 -2.799 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -19.076 -5.959 -3.943 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -17.945 -5.155 -1.396 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -17.267 -6.294 -2.542 1.00 0.00 H new ATOM 475 N GLY A 35 -17.575 -0.811 -3.350 1.00 0.00 N ATOM 476 CA GLY A 35 -17.977 0.395 -2.567 1.00 0.00 C ATOM 477 C GLY A 35 -17.895 1.632 -3.461 1.00 0.00 C ATOM 478 O GLY A 35 -18.884 2.300 -3.702 1.00 0.00 O ATOM 0 H GLY A 35 -17.182 -0.616 -4.271 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -18.992 0.274 -2.187 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -17.325 0.514 -1.702 1.00 0.00 H new ATOM 482 N LEU A 36 -16.724 1.938 -3.955 1.00 0.00 N ATOM 483 CA LEU A 36 -16.565 3.131 -4.839 1.00 0.00 C ATOM 484 C LEU A 36 -17.119 2.809 -6.228 1.00 0.00 C ATOM 485 O LEU A 36 -17.471 1.683 -6.516 1.00 0.00 O ATOM 486 CB LEU A 36 -15.082 3.488 -4.952 1.00 0.00 C ATOM 487 CG LEU A 36 -14.701 4.449 -3.823 1.00 0.00 C ATOM 488 CD1 LEU A 36 -14.809 3.727 -2.479 1.00 0.00 C ATOM 489 CD2 LEU A 36 -13.263 4.931 -4.028 1.00 0.00 C ATOM 0 H LEU A 36 -15.868 1.411 -3.784 1.00 0.00 H new ATOM 0 HA LEU A 36 -17.110 3.975 -4.415 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -14.474 2.585 -4.896 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -14.880 3.948 -5.919 1.00 0.00 H new ATOM 0 HG LEU A 36 -15.377 5.304 -3.831 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -14.538 4.412 -1.675 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -15.833 3.383 -2.332 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -14.134 2.871 -2.470 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -12.991 5.615 -3.225 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -12.588 4.075 -4.020 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -13.185 5.446 -4.985 1.00 0.00 H new ATOM 501 N VAL A 37 -17.197 3.796 -7.088 1.00 0.00 N ATOM 502 CA VAL A 37 -17.727 3.580 -8.474 1.00 0.00 C ATOM 503 C VAL A 37 -19.219 3.231 -8.416 1.00 0.00 C ATOM 504 O VAL A 37 -20.061 4.031 -8.776 1.00 0.00 O ATOM 505 CB VAL A 37 -16.954 2.453 -9.173 1.00 0.00 C ATOM 506 CG1 VAL A 37 -17.358 2.398 -10.647 1.00 0.00 C ATOM 507 CG2 VAL A 37 -15.451 2.729 -9.070 1.00 0.00 C ATOM 0 H VAL A 37 -16.913 4.755 -6.887 1.00 0.00 H new ATOM 0 HA VAL A 37 -17.597 4.500 -9.044 1.00 0.00 H new ATOM 0 HB VAL A 37 -17.185 1.501 -8.695 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -16.810 1.598 -11.145 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -18.428 2.207 -10.724 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -17.124 3.350 -11.124 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -14.900 1.930 -9.566 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -15.222 3.680 -9.550 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -15.160 2.773 -8.020 1.00 0.00 H new ATOM 517 N GLY A 38 -19.553 2.047 -7.965 1.00 0.00 N ATOM 518 CA GLY A 38 -20.990 1.648 -7.884 1.00 0.00 C ATOM 519 C GLY A 38 -21.336 1.278 -6.441 1.00 0.00 C ATOM 520 O GLY A 38 -20.498 1.330 -5.561 1.00 0.00 O ATOM 0 H GLY A 38 -18.890 1.339 -7.649 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -21.625 2.466 -8.223 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -21.181 0.802 -8.544 1.00 0.00 H new ATOM 524 N GLY A 39 -22.567 0.906 -6.194 1.00 0.00 N ATOM 525 CA GLY A 39 -22.978 0.529 -4.811 1.00 0.00 C ATOM 526 C GLY A 39 -23.664 -0.837 -4.833 1.00 0.00 C ATOM 527 O GLY A 39 -24.328 -1.191 -5.789 1.00 0.00 O ATOM 0 H GLY A 39 -23.306 0.848 -6.895 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -22.106 0.499 -4.157 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -23.655 1.280 -4.405 1.00 0.00 H new ATOM 531 N ILE A 40 -23.506 -1.607 -3.785 1.00 0.00 N ATOM 532 CA ILE A 40 -24.145 -2.954 -3.736 1.00 0.00 C ATOM 533 C ILE A 40 -25.671 -2.805 -3.680 1.00 0.00 C ATOM 534 O ILE A 40 -26.405 -3.692 -4.076 1.00 0.00 O ATOM 535 CB ILE A 40 -23.635 -3.714 -2.500 1.00 0.00 C ATOM 536 CG1 ILE A 40 -24.258 -5.114 -2.457 1.00 0.00 C ATOM 537 CG2 ILE A 40 -24.009 -2.951 -1.225 1.00 0.00 C ATOM 538 CD1 ILE A 40 -23.661 -5.972 -3.575 1.00 0.00 C ATOM 0 H ILE A 40 -22.960 -1.358 -2.960 1.00 0.00 H new ATOM 0 HA ILE A 40 -23.884 -3.516 -4.633 1.00 0.00 H new ATOM 0 HB ILE A 40 -22.550 -3.801 -2.562 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -24.071 -5.578 -1.489 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -25.340 -5.046 -2.574 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -23.644 -3.496 -0.354 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -23.556 -1.960 -1.248 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -25.093 -2.854 -1.164 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -24.103 -6.968 -3.545 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -23.871 -5.510 -4.540 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -22.583 -6.050 -3.437 1.00 0.00 H new ATOM 550 N LEU A 41 -26.148 -1.691 -3.191 1.00 0.00 N ATOM 551 CA LEU A 41 -27.621 -1.471 -3.105 1.00 0.00 C ATOM 552 C LEU A 41 -28.059 -0.506 -4.208 1.00 0.00 C ATOM 553 O LEU A 41 -27.249 0.192 -4.789 1.00 0.00 O ATOM 554 CB LEU A 41 -27.967 -0.876 -1.739 1.00 0.00 C ATOM 555 CG LEU A 41 -28.124 -2.002 -0.715 1.00 0.00 C ATOM 556 CD1 LEU A 41 -28.073 -1.419 0.698 1.00 0.00 C ATOM 557 CD2 LEU A 41 -29.468 -2.701 -0.929 1.00 0.00 C ATOM 0 H LEU A 41 -25.577 -0.920 -2.846 1.00 0.00 H new ATOM 0 HA LEU A 41 -28.139 -2.422 -3.230 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -27.183 -0.188 -1.421 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -28.890 -0.299 -1.805 1.00 0.00 H new ATOM 0 HG LEU A 41 -27.315 -2.722 -0.840 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -28.185 -2.222 1.427 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -27.116 -0.920 0.851 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -28.882 -0.699 0.824 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -29.581 -3.503 -0.200 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -30.277 -1.981 -0.804 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -29.505 -3.117 -1.936 1.00 0.00 H new ATOM 569 N GLY A 42 -29.335 -0.464 -4.498 1.00 0.00 N ATOM 570 CA GLY A 42 -29.836 0.454 -5.563 1.00 0.00 C ATOM 571 C GLY A 42 -30.718 -0.330 -6.538 1.00 0.00 C ATOM 572 O GLY A 42 -30.312 -0.641 -7.642 1.00 0.00 O ATOM 0 H GLY A 42 -30.052 -1.028 -4.041 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -30.405 1.270 -5.117 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -28.997 0.903 -6.095 1.00 0.00 H new ATOM 576 N GLY A 43 -31.922 -0.649 -6.135 1.00 0.00 N ATOM 577 CA GLY A 43 -32.839 -1.411 -7.030 1.00 0.00 C ATOM 578 C GLY A 43 -34.020 -1.946 -6.218 1.00 0.00 C ATOM 579 O GLY A 43 -33.861 -2.801 -5.367 1.00 0.00 O ATOM 0 H GLY A 43 -32.309 -0.413 -5.221 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -33.198 -0.767 -7.833 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -32.303 -2.236 -7.499 1.00 0.00 H new ATOM 583 N ILE A 44 -35.202 -1.446 -6.475 1.00 0.00 N ATOM 584 CA ILE A 44 -36.401 -1.917 -5.721 1.00 0.00 C ATOM 585 C ILE A 44 -37.157 -2.950 -6.563 1.00 0.00 C ATOM 586 O ILE A 44 -38.124 -2.632 -7.228 1.00 0.00 O ATOM 587 CB ILE A 44 -37.318 -0.729 -5.426 1.00 0.00 C ATOM 588 CG1 ILE A 44 -36.520 0.367 -4.716 1.00 0.00 C ATOM 589 CG2 ILE A 44 -38.470 -1.182 -4.527 1.00 0.00 C ATOM 590 CD1 ILE A 44 -37.332 1.662 -4.701 1.00 0.00 C ATOM 0 H ILE A 44 -35.388 -0.730 -7.177 1.00 0.00 H new ATOM 0 HA ILE A 44 -36.085 -2.372 -4.782 1.00 0.00 H new ATOM 0 HB ILE A 44 -37.719 -0.340 -6.362 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -36.287 0.059 -3.696 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -35.570 0.527 -5.225 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -39.123 -0.335 -4.317 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -39.039 -1.963 -5.031 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -38.070 -1.572 -3.591 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -36.763 2.442 -4.195 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -37.542 1.972 -5.725 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -38.271 1.497 -4.172 1.00 0.00 H new ATOM 602 N LEU A 45 -36.718 -4.183 -6.535 1.00 0.00 N ATOM 603 CA LEU A 45 -37.403 -5.244 -7.330 1.00 0.00 C ATOM 604 C LEU A 45 -37.419 -6.550 -6.531 1.00 0.00 C ATOM 605 O LEU A 45 -38.477 -6.911 -6.044 1.00 0.00 O ATOM 606 CB LEU A 45 -36.653 -5.460 -8.646 1.00 0.00 C ATOM 607 CG LEU A 45 -36.998 -4.334 -9.622 1.00 0.00 C ATOM 608 CD1 LEU A 45 -35.905 -4.229 -10.688 1.00 0.00 C ATOM 609 CD2 LEU A 45 -38.339 -4.637 -10.296 1.00 0.00 C ATOM 610 OXT LEU A 45 -36.372 -7.166 -6.421 1.00 0.00 O ATOM 0 H LEU A 45 -35.913 -4.500 -5.994 1.00 0.00 H new ATOM 0 HA LEU A 45 -38.427 -4.935 -7.542 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -35.578 -5.482 -8.465 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -36.923 -6.424 -9.077 1.00 0.00 H new ATOM 0 HG LEU A 45 -37.068 -3.391 -9.079 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -36.151 -3.427 -11.383 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -34.949 -4.014 -10.209 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -35.835 -5.171 -11.231 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -38.586 -3.835 -10.992 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -38.269 -5.580 -10.839 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -39.118 -4.712 -9.538 1.00 0.00 H new TER 622 LEU A 45