USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 269 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= 0.0307 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= -0.0612 USER MOD Single : A 20 LYS NZ :NH3+ 142:sc= -0.0764 (180deg=-0.424) USER MOD Single : A 22 THR OG1 : rot 66:sc= 1 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 15.462 7.141 -0.085 1.00 0.00 N ATOM 2 CA LEU A 1 14.294 6.439 -0.608 1.00 0.00 C ATOM 3 C LEU A 1 13.061 6.872 0.141 1.00 0.00 C ATOM 4 O LEU A 1 13.132 7.162 1.339 1.00 0.00 O ATOM 5 CB LEU A 1 14.446 4.914 -0.475 1.00 0.00 C ATOM 6 CG LEU A 1 15.565 4.263 -1.273 1.00 0.00 C ATOM 7 CD1 LEU A 1 15.612 2.770 -1.002 1.00 0.00 C ATOM 8 CD2 LEU A 1 15.402 4.522 -2.761 1.00 0.00 C ATOM 0 H1 LEU A 1 15.902 7.697 -0.846 1.00 0.00 H new ATOM 0 H2 LEU A 1 15.169 7.777 0.684 1.00 0.00 H new ATOM 0 H3 LEU A 1 16.148 6.450 0.280 1.00 0.00 H new ATOM 0 HA LEU A 1 14.204 6.689 -1.665 1.00 0.00 H new ATOM 0 HB2 LEU A 1 14.599 4.679 0.578 1.00 0.00 H new ATOM 0 HB3 LEU A 1 13.504 4.452 -0.771 1.00 0.00 H new ATOM 0 HG LEU A 1 16.507 4.709 -0.953 1.00 0.00 H new ATOM 0 HD11 LEU A 1 16.418 2.320 -1.581 1.00 0.00 H new ATOM 0 HD12 LEU A 1 15.788 2.598 0.060 1.00 0.00 H new ATOM 0 HD13 LEU A 1 14.663 2.318 -1.290 1.00 0.00 H new ATOM 0 HD21 LEU A 1 16.217 4.044 -3.305 1.00 0.00 H new ATOM 0 HD22 LEU A 1 14.450 4.112 -3.100 1.00 0.00 H new ATOM 0 HD23 LEU A 1 15.422 5.596 -2.948 1.00 0.00 H new ATOM 22 N PRO A 2 11.923 6.940 -0.547 1.00 0.00 N ATOM 23 CA PRO A 2 10.642 7.274 0.069 1.00 0.00 C ATOM 24 C PRO A 2 10.107 6.116 0.898 1.00 0.00 C ATOM 25 O PRO A 2 10.460 4.944 0.672 1.00 0.00 O ATOM 26 CB PRO A 2 9.730 7.549 -1.131 1.00 0.00 C ATOM 27 CG PRO A 2 10.303 6.724 -2.232 1.00 0.00 C ATOM 28 CD PRO A 2 11.792 6.710 -2.006 1.00 0.00 C ATOM 0 HA PRO A 2 10.714 8.117 0.756 1.00 0.00 H new ATOM 0 HB2 PRO A 2 8.699 7.267 -0.919 1.00 0.00 H new ATOM 0 HB3 PRO A 2 9.724 8.608 -1.390 1.00 0.00 H new ATOM 0 HG2 PRO A 2 9.896 5.713 -2.215 1.00 0.00 H new ATOM 0 HG3 PRO A 2 10.060 7.149 -3.206 1.00 0.00 H new ATOM 0 HD2 PRO A 2 12.234 5.759 -2.304 1.00 0.00 H new ATOM 0 HD3 PRO A 2 12.293 7.489 -2.582 1.00 0.00 H new ATOM 36 N ARG A 3 9.293 6.437 1.858 1.00 0.00 N ATOM 37 CA ARG A 3 8.713 5.442 2.707 1.00 0.00 C ATOM 38 C ARG A 3 7.274 5.217 2.315 1.00 0.00 C ATOM 39 O ARG A 3 6.712 5.979 1.514 1.00 0.00 O ATOM 40 CB ARG A 3 8.774 5.854 4.168 1.00 0.00 C ATOM 41 CG ARG A 3 10.157 6.034 4.742 1.00 0.00 C ATOM 42 CD ARG A 3 10.079 6.288 6.238 1.00 0.00 C ATOM 43 NE ARG A 3 9.607 5.103 6.989 1.00 0.00 N ATOM 44 CZ ARG A 3 8.506 5.043 7.773 1.00 0.00 C ATOM 45 NH1 ARG A 3 7.625 6.040 7.792 1.00 0.00 N ATOM 46 NH2 ARG A 3 8.273 3.960 8.507 1.00 0.00 N ATOM 0 H ARG A 3 9.013 7.394 2.074 1.00 0.00 H new ATOM 0 HA ARG A 3 9.285 4.522 2.585 1.00 0.00 H new ATOM 0 HB2 ARG A 3 8.228 6.790 4.285 1.00 0.00 H new ATOM 0 HB3 ARG A 3 8.250 5.103 4.760 1.00 0.00 H new ATOM 0 HG2 ARG A 3 10.757 5.145 4.548 1.00 0.00 H new ATOM 0 HG3 ARG A 3 10.656 6.869 4.250 1.00 0.00 H new ATOM 0 HD2 ARG A 3 11.063 6.579 6.606 1.00 0.00 H new ATOM 0 HD3 ARG A 3 9.407 7.125 6.427 1.00 0.00 H new ATOM 0 HE ARG A 3 10.164 4.252 6.908 1.00 0.00 H new ATOM 0 HH11 ARG A 3 7.775 6.864 7.210 1.00 0.00 H new ATOM 0 HH12 ARG A 3 6.800 5.980 8.388 1.00 0.00 H new ATOM 0 HH21 ARG A 3 8.924 3.175 8.479 1.00 0.00 H new ATOM 0 HH22 ARG A 3 7.443 3.914 9.098 1.00 0.00 H new ATOM 60 N CYS A 4 6.683 4.201 2.872 1.00 0.00 N ATOM 61 CA CYS A 4 5.306 3.884 2.601 1.00 0.00 C ATOM 62 C CYS A 4 4.422 4.712 3.529 1.00 0.00 C ATOM 63 O CYS A 4 3.376 5.226 3.118 1.00 0.00 O ATOM 64 CB CYS A 4 5.077 2.386 2.809 1.00 0.00 C ATOM 65 SG CYS A 4 6.273 1.327 1.911 1.00 0.00 S ATOM 0 H CYS A 4 7.139 3.567 3.528 1.00 0.00 H new ATOM 0 HA CYS A 4 5.053 4.124 1.568 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.136 2.163 3.874 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.067 2.133 2.486 1.00 0.00 H new ATOM 70 N ASP A 5 4.873 4.841 4.792 1.00 0.00 N ATOM 71 CA ASP A 5 4.227 5.670 5.840 1.00 0.00 C ATOM 72 C ASP A 5 2.809 5.228 6.191 1.00 0.00 C ATOM 73 O ASP A 5 2.057 5.974 6.824 1.00 0.00 O ATOM 74 CB ASP A 5 4.256 7.177 5.494 1.00 0.00 C ATOM 75 CG ASP A 5 5.624 7.806 5.646 1.00 0.00 C ATOM 76 OD1 ASP A 5 6.347 7.957 4.654 1.00 0.00 O ATOM 77 OD2 ASP A 5 6.003 8.173 6.783 1.00 0.00 O ATOM 0 H ASP A 5 5.712 4.365 5.123 1.00 0.00 H new ATOM 0 HA ASP A 5 4.833 5.509 6.732 1.00 0.00 H new ATOM 0 HB2 ASP A 5 3.915 7.312 4.468 1.00 0.00 H new ATOM 0 HB3 ASP A 5 3.550 7.703 6.137 1.00 0.00 H new ATOM 82 N SER A 6 2.464 4.019 5.830 1.00 0.00 N ATOM 83 CA SER A 6 1.157 3.462 6.097 1.00 0.00 C ATOM 84 C SER A 6 1.291 1.958 6.307 1.00 0.00 C ATOM 85 O SER A 6 2.045 1.313 5.581 1.00 0.00 O ATOM 86 CB SER A 6 0.192 3.753 4.937 1.00 0.00 C ATOM 87 OG SER A 6 -0.032 5.153 4.780 1.00 0.00 O ATOM 0 H SER A 6 3.089 3.383 5.335 1.00 0.00 H new ATOM 0 HA SER A 6 0.749 3.924 6.996 1.00 0.00 H new ATOM 0 HB2 SER A 6 0.599 3.343 4.013 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.758 3.250 5.118 1.00 0.00 H new ATOM 0 HG SER A 6 -0.649 5.304 4.033 1.00 0.00 H new ATOM 93 N PRO A 7 0.586 1.389 7.303 1.00 0.00 N ATOM 94 CA PRO A 7 0.665 -0.046 7.608 1.00 0.00 C ATOM 95 C PRO A 7 0.184 -0.911 6.436 1.00 0.00 C ATOM 96 O PRO A 7 0.946 -1.700 5.879 1.00 0.00 O ATOM 97 CB PRO A 7 -0.258 -0.219 8.831 1.00 0.00 C ATOM 98 CG PRO A 7 -1.137 0.991 8.835 1.00 0.00 C ATOM 99 CD PRO A 7 -0.340 2.096 8.208 1.00 0.00 C ATOM 0 HA PRO A 7 1.690 -0.365 7.797 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -0.847 -1.133 8.753 1.00 0.00 H new ATOM 0 HB3 PRO A 7 0.319 -0.289 9.753 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.054 0.807 8.274 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -1.432 1.253 9.851 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -0.979 2.791 7.664 1.00 0.00 H new ATOM 0 HD3 PRO A 7 0.198 2.677 8.957 1.00 0.00 H new ATOM 107 N PHE A 8 -1.058 -0.727 6.048 1.00 0.00 N ATOM 108 CA PHE A 8 -1.657 -1.464 4.964 1.00 0.00 C ATOM 109 C PHE A 8 -2.495 -0.514 4.160 1.00 0.00 C ATOM 110 O PHE A 8 -2.640 0.656 4.524 1.00 0.00 O ATOM 111 CB PHE A 8 -2.589 -2.584 5.483 1.00 0.00 C ATOM 112 CG PHE A 8 -1.947 -3.620 6.355 1.00 0.00 C ATOM 113 CD1 PHE A 8 -1.007 -4.490 5.840 1.00 0.00 C ATOM 114 CD2 PHE A 8 -2.302 -3.735 7.682 1.00 0.00 C ATOM 115 CE1 PHE A 8 -0.429 -5.455 6.639 1.00 0.00 C ATOM 116 CE2 PHE A 8 -1.729 -4.695 8.483 1.00 0.00 C ATOM 117 CZ PHE A 8 -0.791 -5.557 7.961 1.00 0.00 C ATOM 0 H PHE A 8 -1.686 -0.052 6.484 1.00 0.00 H new ATOM 0 HA PHE A 8 -0.859 -1.914 4.373 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -3.404 -2.122 6.041 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -3.035 -3.086 4.624 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -0.721 -4.415 4.801 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -3.039 -3.063 8.098 1.00 0.00 H new ATOM 0 HE1 PHE A 8 0.307 -6.129 6.226 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -2.015 -4.773 9.522 1.00 0.00 H new ATOM 0 HZ PHE A 8 -0.341 -6.312 8.589 1.00 0.00 H new ATOM 127 N CYS A 9 -3.031 -0.993 3.093 1.00 0.00 N ATOM 128 CA CYS A 9 -3.984 -0.241 2.330 1.00 0.00 C ATOM 129 C CYS A 9 -5.165 -1.165 2.122 1.00 0.00 C ATOM 130 O CYS A 9 -5.282 -2.177 2.819 1.00 0.00 O ATOM 131 CB CYS A 9 -3.396 0.208 0.984 1.00 0.00 C ATOM 132 SG CYS A 9 -3.178 -1.123 -0.235 1.00 0.00 S ATOM 0 H CYS A 9 -2.825 -1.919 2.718 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.274 0.671 2.852 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.046 0.971 0.556 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.429 0.678 1.165 1.00 0.00 H new ATOM 137 N SER A 10 -6.042 -0.848 1.233 1.00 0.00 N ATOM 138 CA SER A 10 -7.143 -1.700 0.922 1.00 0.00 C ATOM 139 C SER A 10 -7.485 -1.507 -0.539 1.00 0.00 C ATOM 140 O SER A 10 -7.050 -0.547 -1.119 1.00 0.00 O ATOM 141 CB SER A 10 -8.335 -1.365 1.827 1.00 0.00 C ATOM 142 OG SER A 10 -7.974 -1.501 3.205 1.00 0.00 O ATOM 0 H SER A 10 -6.017 0.018 0.695 1.00 0.00 H new ATOM 0 HA SER A 10 -6.887 -2.745 1.097 1.00 0.00 H new ATOM 0 HB2 SER A 10 -8.672 -0.347 1.632 1.00 0.00 H new ATOM 0 HB3 SER A 10 -9.170 -2.026 1.597 1.00 0.00 H new ATOM 0 HG SER A 10 -8.745 -1.282 3.768 1.00 0.00 H new ATOM 148 N LEU A 11 -8.247 -2.411 -1.130 1.00 0.00 N ATOM 149 CA LEU A 11 -8.646 -2.273 -2.539 1.00 0.00 C ATOM 150 C LEU A 11 -9.504 -1.018 -2.743 1.00 0.00 C ATOM 151 O LEU A 11 -9.593 -0.467 -3.839 1.00 0.00 O ATOM 152 CB LEU A 11 -9.324 -3.577 -3.056 1.00 0.00 C ATOM 153 CG LEU A 11 -10.625 -4.053 -2.370 1.00 0.00 C ATOM 154 CD1 LEU A 11 -11.838 -3.289 -2.868 1.00 0.00 C ATOM 155 CD2 LEU A 11 -10.822 -5.544 -2.568 1.00 0.00 C ATOM 0 H LEU A 11 -8.605 -3.247 -0.668 1.00 0.00 H new ATOM 0 HA LEU A 11 -7.753 -2.134 -3.148 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -9.539 -3.441 -4.116 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.594 -4.383 -2.979 1.00 0.00 H new ATOM 0 HG LEU A 11 -10.522 -3.850 -1.304 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -12.731 -3.654 -2.361 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -11.710 -2.227 -2.659 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -11.945 -3.437 -3.943 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -11.743 -5.858 -2.077 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -10.885 -5.764 -3.634 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -9.979 -6.083 -2.136 1.00 0.00 H new ATOM 167 N PHE A 12 -10.131 -0.588 -1.667 1.00 0.00 N ATOM 168 CA PHE A 12 -10.891 0.641 -1.655 1.00 0.00 C ATOM 169 C PHE A 12 -9.938 1.812 -1.481 1.00 0.00 C ATOM 170 O PHE A 12 -9.898 2.725 -2.295 1.00 0.00 O ATOM 171 CB PHE A 12 -11.919 0.647 -0.511 1.00 0.00 C ATOM 172 CG PHE A 12 -12.974 -0.422 -0.607 1.00 0.00 C ATOM 173 CD1 PHE A 12 -14.073 -0.251 -1.430 1.00 0.00 C ATOM 174 CD2 PHE A 12 -12.874 -1.588 0.135 1.00 0.00 C ATOM 175 CE1 PHE A 12 -15.050 -1.220 -1.517 1.00 0.00 C ATOM 176 CE2 PHE A 12 -13.848 -2.562 0.050 1.00 0.00 C ATOM 177 CZ PHE A 12 -14.937 -2.377 -0.778 1.00 0.00 C ATOM 0 H PHE A 12 -10.127 -1.083 -0.775 1.00 0.00 H new ATOM 0 HA PHE A 12 -11.429 0.725 -2.599 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -11.390 0.532 0.435 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -12.409 1.620 -0.486 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -14.167 0.654 -2.012 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -12.025 -1.736 0.786 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -15.902 -1.072 -2.163 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -13.758 -3.468 0.631 1.00 0.00 H new ATOM 0 HZ PHE A 12 -15.700 -3.139 -0.846 1.00 0.00 H new ATOM 187 N ARG A 13 -9.137 1.746 -0.436 1.00 0.00 N ATOM 188 CA ARG A 13 -8.207 2.802 -0.115 1.00 0.00 C ATOM 189 C ARG A 13 -6.793 2.393 -0.466 1.00 0.00 C ATOM 190 O ARG A 13 -6.099 1.774 0.342 1.00 0.00 O ATOM 191 CB ARG A 13 -8.275 3.167 1.375 1.00 0.00 C ATOM 192 CG ARG A 13 -9.642 3.614 1.885 1.00 0.00 C ATOM 193 CD ARG A 13 -10.215 4.755 1.063 1.00 0.00 C ATOM 194 NE ARG A 13 -9.289 5.881 0.935 1.00 0.00 N ATOM 195 CZ ARG A 13 -9.180 6.632 -0.169 1.00 0.00 C ATOM 196 NH1 ARG A 13 -9.994 6.423 -1.201 1.00 0.00 N ATOM 197 NH2 ARG A 13 -8.268 7.591 -0.236 1.00 0.00 N ATOM 0 H ARG A 13 -9.115 0.958 0.212 1.00 0.00 H new ATOM 0 HA ARG A 13 -8.488 3.675 -0.704 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -7.955 2.302 1.957 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -7.557 3.964 1.568 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -10.331 2.770 1.861 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -9.556 3.926 2.926 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -10.473 4.388 0.070 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -11.140 5.101 1.525 1.00 0.00 H new ATOM 0 HE ARG A 13 -8.693 6.107 1.731 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -10.702 5.690 -1.152 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -9.910 6.996 -2.041 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -7.646 7.759 0.555 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -8.188 8.161 -1.078 1.00 0.00 H new ATOM 211 N ILE A 14 -6.385 2.684 -1.667 1.00 0.00 N ATOM 212 CA ILE A 14 -5.029 2.388 -2.113 1.00 0.00 C ATOM 213 C ILE A 14 -4.176 3.629 -1.973 1.00 0.00 C ATOM 214 O ILE A 14 -2.956 3.596 -2.161 1.00 0.00 O ATOM 215 CB ILE A 14 -4.977 1.883 -3.578 1.00 0.00 C ATOM 216 CG1 ILE A 14 -5.646 2.885 -4.534 1.00 0.00 C ATOM 217 CG2 ILE A 14 -5.612 0.505 -3.695 1.00 0.00 C ATOM 218 CD1 ILE A 14 -5.576 2.485 -5.991 1.00 0.00 C ATOM 0 H ILE A 14 -6.970 3.132 -2.372 1.00 0.00 H new ATOM 0 HA ILE A 14 -4.646 1.584 -1.484 1.00 0.00 H new ATOM 0 HB ILE A 14 -3.930 1.798 -3.869 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -6.692 3.001 -4.249 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -5.173 3.859 -4.412 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -5.565 0.169 -4.731 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -5.073 -0.199 -3.061 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -6.653 0.556 -3.377 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -6.069 3.242 -6.600 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -4.533 2.398 -6.295 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -6.075 1.526 -6.129 1.00 0.00 H new ATOM 230 N GLY A 15 -4.834 4.718 -1.574 1.00 0.00 N ATOM 231 CA GLY A 15 -4.206 6.014 -1.405 1.00 0.00 C ATOM 232 C GLY A 15 -3.232 6.058 -0.248 1.00 0.00 C ATOM 233 O GLY A 15 -2.584 7.078 -0.019 1.00 0.00 O ATOM 0 H GLY A 15 -5.831 4.717 -1.358 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -3.682 6.279 -2.323 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -4.978 6.767 -1.250 1.00 0.00 H new ATOM 237 N LEU A 16 -3.159 4.978 0.506 1.00 0.00 N ATOM 238 CA LEU A 16 -2.174 4.852 1.557 1.00 0.00 C ATOM 239 C LEU A 16 -0.797 4.664 0.935 1.00 0.00 C ATOM 240 O LEU A 16 0.187 5.254 1.378 1.00 0.00 O ATOM 241 CB LEU A 16 -2.481 3.673 2.512 1.00 0.00 C ATOM 242 CG LEU A 16 -3.685 3.794 3.473 1.00 0.00 C ATOM 243 CD1 LEU A 16 -3.637 5.076 4.286 1.00 0.00 C ATOM 244 CD2 LEU A 16 -5.009 3.641 2.759 1.00 0.00 C ATOM 0 H LEU A 16 -3.776 4.172 0.407 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.202 5.766 2.151 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.633 2.783 1.901 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.591 3.496 3.117 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.604 2.962 4.173 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -4.502 5.120 4.948 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.724 5.096 4.881 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.651 5.934 3.614 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.823 3.734 3.478 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -5.105 4.417 2.000 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.055 2.661 2.284 1.00 0.00 H new ATOM 256 N CYS A 17 -0.742 3.875 -0.120 1.00 0.00 N ATOM 257 CA CYS A 17 0.499 3.614 -0.792 1.00 0.00 C ATOM 258 C CYS A 17 0.362 3.922 -2.262 1.00 0.00 C ATOM 259 O CYS A 17 -0.010 3.063 -3.066 1.00 0.00 O ATOM 260 CB CYS A 17 0.970 2.173 -0.597 1.00 0.00 C ATOM 261 SG CYS A 17 1.173 1.663 1.143 1.00 0.00 S ATOM 0 H CYS A 17 -1.551 3.405 -0.526 1.00 0.00 H new ATOM 0 HA CYS A 17 1.254 4.264 -0.350 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.255 1.504 -1.076 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.922 2.044 -1.112 1.00 0.00 H new ATOM 266 N GLY A 18 0.567 5.156 -2.589 1.00 0.00 N ATOM 267 CA GLY A 18 0.553 5.575 -3.946 1.00 0.00 C ATOM 268 C GLY A 18 1.713 6.470 -4.191 1.00 0.00 C ATOM 269 O GLY A 18 1.941 7.394 -3.406 1.00 0.00 O ATOM 0 H GLY A 18 0.749 5.902 -1.918 1.00 0.00 H new ATOM 0 HA2 GLY A 18 0.600 4.710 -4.607 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -0.378 6.097 -4.169 1.00 0.00 H new ATOM 273 N ASP A 19 2.512 6.140 -5.206 1.00 0.00 N ATOM 274 CA ASP A 19 3.736 6.888 -5.597 1.00 0.00 C ATOM 275 C ASP A 19 4.855 6.788 -4.531 1.00 0.00 C ATOM 276 O ASP A 19 5.991 7.223 -4.731 1.00 0.00 O ATOM 277 CB ASP A 19 3.393 8.346 -5.948 1.00 0.00 C ATOM 278 CG ASP A 19 4.573 9.148 -6.466 1.00 0.00 C ATOM 279 OD1 ASP A 19 5.048 8.867 -7.587 1.00 0.00 O ATOM 280 OD2 ASP A 19 5.025 10.098 -5.781 1.00 0.00 O ATOM 0 H ASP A 19 2.334 5.330 -5.800 1.00 0.00 H new ATOM 0 HA ASP A 19 4.137 6.417 -6.494 1.00 0.00 H new ATOM 0 HB2 ASP A 19 2.604 8.352 -6.700 1.00 0.00 H new ATOM 0 HB3 ASP A 19 2.993 8.838 -5.062 1.00 0.00 H new ATOM 285 N LYS A 20 4.524 6.195 -3.417 1.00 0.00 N ATOM 286 CA LYS A 20 5.435 5.975 -2.326 1.00 0.00 C ATOM 287 C LYS A 20 5.898 4.534 -2.346 1.00 0.00 C ATOM 288 O LYS A 20 7.087 4.253 -2.479 1.00 0.00 O ATOM 289 CB LYS A 20 4.706 6.271 -1.034 1.00 0.00 C ATOM 290 CG LYS A 20 4.170 7.677 -0.996 1.00 0.00 C ATOM 291 CD LYS A 20 3.299 7.907 0.200 1.00 0.00 C ATOM 292 CE LYS A 20 2.747 9.328 0.209 1.00 0.00 C ATOM 293 NZ LYS A 20 1.998 9.656 -1.035 1.00 0.00 N ATOM 0 H LYS A 20 3.585 5.841 -3.237 1.00 0.00 H new ATOM 0 HA LYS A 20 6.306 6.624 -2.415 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.883 5.566 -0.913 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.383 6.119 -0.193 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.001 8.383 -0.982 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.600 7.874 -1.904 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.475 7.193 0.197 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.871 7.730 1.111 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.089 9.453 1.069 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.569 10.033 0.331 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.172 10.242 -0.799 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.618 10.179 -1.686 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.680 8.777 -1.491 1.00 0.00 H new ATOM 307 N CYS A 21 4.935 3.638 -2.311 1.00 0.00 N ATOM 308 CA CYS A 21 5.168 2.219 -2.320 1.00 0.00 C ATOM 309 C CYS A 21 4.012 1.590 -3.048 1.00 0.00 C ATOM 310 O CYS A 21 3.085 2.303 -3.460 1.00 0.00 O ATOM 311 CB CYS A 21 5.227 1.653 -0.902 1.00 0.00 C ATOM 312 SG CYS A 21 6.572 2.284 0.145 1.00 0.00 S ATOM 0 H CYS A 21 3.947 3.887 -2.275 1.00 0.00 H new ATOM 0 HA CYS A 21 6.122 2.007 -2.802 1.00 0.00 H new ATOM 0 HB2 CYS A 21 4.278 1.862 -0.408 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.320 0.569 -0.967 1.00 0.00 H new ATOM 317 N THR A 22 4.023 0.297 -3.170 1.00 0.00 N ATOM 318 CA THR A 22 3.003 -0.394 -3.879 1.00 0.00 C ATOM 319 C THR A 22 2.341 -1.384 -2.950 1.00 0.00 C ATOM 320 O THR A 22 3.019 -2.114 -2.232 1.00 0.00 O ATOM 321 CB THR A 22 3.607 -1.097 -5.114 1.00 0.00 C ATOM 322 OG1 THR A 22 4.197 -0.096 -5.967 1.00 0.00 O ATOM 323 CG2 THR A 22 2.556 -1.891 -5.897 1.00 0.00 C ATOM 0 H THR A 22 4.746 -0.306 -2.777 1.00 0.00 H new ATOM 0 HA THR A 22 2.249 0.309 -4.232 1.00 0.00 H new ATOM 0 HB THR A 22 4.359 -1.808 -4.773 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.960 0.316 -5.509 1.00 0.00 H new ATOM 0 HG21 THR A 22 3.026 -2.368 -6.757 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.121 -2.654 -5.251 1.00 0.00 H new ATOM 0 HG23 THR A 22 1.772 -1.216 -6.241 1.00 0.00 H new ATOM 331 N CYS A 23 1.047 -1.379 -2.905 1.00 0.00 N ATOM 332 CA CYS A 23 0.376 -2.293 -2.061 1.00 0.00 C ATOM 333 C CYS A 23 -0.554 -3.175 -2.854 1.00 0.00 C ATOM 334 O CYS A 23 -1.323 -2.702 -3.697 1.00 0.00 O ATOM 335 CB CYS A 23 -0.335 -1.580 -0.915 1.00 0.00 C ATOM 336 SG CYS A 23 -1.669 -0.460 -1.397 1.00 0.00 S ATOM 0 H CYS A 23 0.445 -0.754 -3.441 1.00 0.00 H new ATOM 0 HA CYS A 23 1.123 -2.942 -1.604 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.743 -2.333 -0.241 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.404 -1.013 -0.350 1.00 0.00 H new ATOM 341 N VAL A 24 -0.433 -4.449 -2.630 1.00 0.00 N ATOM 342 CA VAL A 24 -1.247 -5.435 -3.287 1.00 0.00 C ATOM 343 C VAL A 24 -2.356 -5.811 -2.325 1.00 0.00 C ATOM 344 O VAL A 24 -2.057 -6.235 -1.224 1.00 0.00 O ATOM 345 CB VAL A 24 -0.406 -6.707 -3.606 1.00 0.00 C ATOM 346 CG1 VAL A 24 -1.235 -7.756 -4.333 1.00 0.00 C ATOM 347 CG2 VAL A 24 0.835 -6.348 -4.411 1.00 0.00 C ATOM 0 H VAL A 24 0.244 -4.842 -1.976 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.641 -5.036 -4.222 1.00 0.00 H new ATOM 0 HB VAL A 24 -0.087 -7.137 -2.656 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -0.617 -8.629 -4.540 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -2.080 -8.049 -3.709 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -1.603 -7.342 -5.272 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.406 -7.252 -4.622 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.537 -5.880 -5.349 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.451 -5.654 -3.839 1.00 0.00 H new ATOM 357 N PRO A 25 -3.632 -5.590 -2.672 1.00 0.00 N ATOM 358 CA PRO A 25 -4.747 -5.962 -1.812 1.00 0.00 C ATOM 359 C PRO A 25 -5.025 -7.464 -1.860 1.00 0.00 C ATOM 360 O PRO A 25 -5.301 -8.021 -2.930 1.00 0.00 O ATOM 361 CB PRO A 25 -5.943 -5.177 -2.382 1.00 0.00 C ATOM 362 CG PRO A 25 -5.378 -4.297 -3.457 1.00 0.00 C ATOM 363 CD PRO A 25 -4.098 -4.939 -3.899 1.00 0.00 C ATOM 0 HA PRO A 25 -4.544 -5.733 -0.766 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -6.698 -5.852 -2.786 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -6.428 -4.585 -1.606 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -6.075 -4.206 -4.290 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -5.198 -3.290 -3.080 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -4.260 -5.657 -4.703 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -3.381 -4.205 -4.267 1.00 0.00 H new ATOM 371 N LEU A 26 -4.940 -8.110 -0.721 1.00 0.00 N ATOM 372 CA LEU A 26 -5.204 -9.523 -0.613 1.00 0.00 C ATOM 373 C LEU A 26 -5.743 -9.873 0.787 1.00 0.00 C ATOM 374 O LEU A 26 -4.982 -9.935 1.751 1.00 0.00 O ATOM 375 CB LEU A 26 -3.960 -10.414 -0.950 1.00 0.00 C ATOM 376 CG LEU A 26 -2.697 -10.310 -0.053 1.00 0.00 C ATOM 377 CD1 LEU A 26 -1.797 -11.499 -0.277 1.00 0.00 C ATOM 378 CD2 LEU A 26 -1.909 -9.067 -0.352 1.00 0.00 C ATOM 0 H LEU A 26 -4.684 -7.666 0.161 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.963 -9.746 -1.362 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.287 -11.454 -0.939 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.658 -10.185 -1.972 1.00 0.00 H new ATOM 0 HG LEU A 26 -3.041 -10.279 0.981 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.915 -11.413 0.358 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -2.335 -12.414 -0.029 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.489 -11.531 -1.322 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.032 -9.028 0.295 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.591 -9.080 -1.394 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.531 -8.190 -0.173 1.00 0.00 H new ATOM 390 N PRO A 27 -7.067 -10.068 0.954 1.00 0.00 N ATOM 391 CA PRO A 27 -8.076 -9.892 -0.098 1.00 0.00 C ATOM 392 C PRO A 27 -8.509 -8.427 -0.236 1.00 0.00 C ATOM 393 O PRO A 27 -8.396 -7.828 -1.314 1.00 0.00 O ATOM 394 CB PRO A 27 -9.271 -10.738 0.398 1.00 0.00 C ATOM 395 CG PRO A 27 -8.847 -11.335 1.705 1.00 0.00 C ATOM 396 CD PRO A 27 -7.668 -10.542 2.188 1.00 0.00 C ATOM 0 HA PRO A 27 -7.696 -10.189 -1.076 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -10.160 -10.120 0.523 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -9.522 -11.517 -0.322 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -9.661 -11.296 2.429 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -8.581 -12.385 1.581 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -7.973 -9.717 2.832 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -6.976 -11.157 2.764 1.00 0.00 H new ATOM 404 N ILE A 28 -8.993 -7.849 0.855 1.00 0.00 N ATOM 405 CA ILE A 28 -9.442 -6.479 0.839 1.00 0.00 C ATOM 406 C ILE A 28 -8.322 -5.560 1.281 1.00 0.00 C ATOM 407 O ILE A 28 -8.090 -4.528 0.656 1.00 0.00 O ATOM 408 CB ILE A 28 -10.705 -6.256 1.720 1.00 0.00 C ATOM 409 CG1 ILE A 28 -11.835 -7.186 1.255 1.00 0.00 C ATOM 410 CG2 ILE A 28 -11.157 -4.791 1.662 1.00 0.00 C ATOM 411 CD1 ILE A 28 -13.090 -7.099 2.091 1.00 0.00 C ATOM 0 H ILE A 28 -9.081 -8.314 1.758 1.00 0.00 H new ATOM 0 HA ILE A 28 -9.724 -6.243 -0.187 1.00 0.00 H new ATOM 0 HB ILE A 28 -10.455 -6.491 2.755 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -12.083 -6.949 0.221 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -11.473 -8.214 1.268 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -12.041 -4.658 2.285 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -10.356 -4.148 2.027 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -11.395 -4.524 0.632 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -13.838 -7.786 1.697 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -12.859 -7.366 3.122 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -13.479 -6.081 2.058 1.00 0.00 H new ATOM 423 N PHE A 29 -7.618 -5.940 2.339 1.00 0.00 N ATOM 424 CA PHE A 29 -6.509 -5.140 2.820 1.00 0.00 C ATOM 425 C PHE A 29 -5.281 -5.502 2.003 1.00 0.00 C ATOM 426 O PHE A 29 -5.184 -6.612 1.498 1.00 0.00 O ATOM 427 CB PHE A 29 -6.246 -5.345 4.340 1.00 0.00 C ATOM 428 CG PHE A 29 -5.614 -6.667 4.721 1.00 0.00 C ATOM 429 CD1 PHE A 29 -6.382 -7.801 4.908 1.00 0.00 C ATOM 430 CD2 PHE A 29 -4.237 -6.760 4.894 1.00 0.00 C ATOM 431 CE1 PHE A 29 -5.792 -9.000 5.256 1.00 0.00 C ATOM 432 CE2 PHE A 29 -3.646 -7.952 5.240 1.00 0.00 C ATOM 433 CZ PHE A 29 -4.422 -9.076 5.420 1.00 0.00 C ATOM 0 H PHE A 29 -7.796 -6.790 2.874 1.00 0.00 H new ATOM 0 HA PHE A 29 -6.752 -4.085 2.698 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -5.601 -4.540 4.691 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -7.193 -5.249 4.871 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -7.453 -7.749 4.781 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -3.623 -5.883 4.754 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -6.402 -9.879 5.400 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -2.575 -8.007 5.370 1.00 0.00 H new ATOM 0 HZ PHE A 29 -3.961 -10.015 5.689 1.00 0.00 H new ATOM 443 N GLY A 30 -4.378 -4.596 1.855 1.00 0.00 N ATOM 444 CA GLY A 30 -3.239 -4.880 1.051 1.00 0.00 C ATOM 445 C GLY A 30 -1.941 -4.645 1.735 1.00 0.00 C ATOM 446 O GLY A 30 -1.799 -3.698 2.520 1.00 0.00 O ATOM 0 H GLY A 30 -4.403 -3.666 2.272 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -3.285 -5.920 0.729 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -3.280 -4.266 0.151 1.00 0.00 H new ATOM 450 N LEU A 31 -0.988 -5.491 1.414 1.00 0.00 N ATOM 451 CA LEU A 31 0.346 -5.428 1.955 1.00 0.00 C ATOM 452 C LEU A 31 1.121 -4.407 1.163 1.00 0.00 C ATOM 453 O LEU A 31 1.155 -4.469 -0.075 1.00 0.00 O ATOM 454 CB LEU A 31 1.032 -6.797 1.843 1.00 0.00 C ATOM 455 CG LEU A 31 0.341 -7.968 2.557 1.00 0.00 C ATOM 456 CD1 LEU A 31 1.085 -9.261 2.294 1.00 0.00 C ATOM 457 CD2 LEU A 31 0.253 -7.714 4.050 1.00 0.00 C ATOM 0 H LEU A 31 -1.124 -6.258 0.755 1.00 0.00 H new ATOM 0 HA LEU A 31 0.308 -5.149 3.008 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.124 -7.048 0.786 1.00 0.00 H new ATOM 0 HB3 LEU A 31 2.044 -6.705 2.238 1.00 0.00 H new ATOM 0 HG LEU A 31 -0.671 -8.055 2.161 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.582 -10.081 2.807 1.00 0.00 H new ATOM 0 HD12 LEU A 31 1.102 -9.460 1.222 1.00 0.00 H new ATOM 0 HD13 LEU A 31 2.107 -9.174 2.663 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -0.240 -8.557 4.534 1.00 0.00 H new ATOM 0 HD22 LEU A 31 1.257 -7.597 4.459 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -0.321 -6.805 4.231 1.00 0.00 H new ATOM 469 N CYS A 32 1.713 -3.480 1.841 1.00 0.00 N ATOM 470 CA CYS A 32 2.415 -2.407 1.202 1.00 0.00 C ATOM 471 C CYS A 32 3.891 -2.717 1.168 1.00 0.00 C ATOM 472 O CYS A 32 4.532 -2.861 2.210 1.00 0.00 O ATOM 473 CB CYS A 32 2.151 -1.094 1.938 1.00 0.00 C ATOM 474 SG CYS A 32 2.751 0.388 1.078 1.00 0.00 S ATOM 0 H CYS A 32 1.726 -3.442 2.860 1.00 0.00 H new ATOM 0 HA CYS A 32 2.058 -2.299 0.178 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.078 -0.994 2.102 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.620 -1.143 2.921 1.00 0.00 H new ATOM 479 N VAL A 33 4.418 -2.854 -0.003 1.00 0.00 N ATOM 480 CA VAL A 33 5.799 -3.169 -0.177 1.00 0.00 C ATOM 481 C VAL A 33 6.495 -2.023 -0.923 1.00 0.00 C ATOM 482 O VAL A 33 5.937 -1.464 -1.891 1.00 0.00 O ATOM 483 CB VAL A 33 5.980 -4.542 -0.921 1.00 0.00 C ATOM 484 CG1 VAL A 33 5.314 -4.545 -2.290 1.00 0.00 C ATOM 485 CG2 VAL A 33 7.446 -4.934 -1.035 1.00 0.00 C ATOM 0 H VAL A 33 3.899 -2.750 -0.875 1.00 0.00 H new ATOM 0 HA VAL A 33 6.265 -3.279 0.802 1.00 0.00 H new ATOM 0 HB VAL A 33 5.478 -5.292 -0.309 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.465 -5.514 -2.766 1.00 0.00 H new ATOM 0 HG12 VAL A 33 4.246 -4.360 -2.175 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.753 -3.763 -2.910 1.00 0.00 H new ATOM 0 HG21 VAL A 33 7.528 -5.888 -1.555 1.00 0.00 H new ATOM 0 HG22 VAL A 33 7.985 -4.169 -1.594 1.00 0.00 H new ATOM 0 HG23 VAL A 33 7.877 -5.026 -0.038 1.00 0.00 H new ATOM 495 N PRO A 34 7.651 -1.578 -0.428 1.00 0.00 N ATOM 496 CA PRO A 34 8.434 -0.570 -1.107 1.00 0.00 C ATOM 497 C PRO A 34 9.015 -1.138 -2.393 1.00 0.00 C ATOM 498 O PRO A 34 9.832 -2.058 -2.378 1.00 0.00 O ATOM 499 CB PRO A 34 9.544 -0.223 -0.112 1.00 0.00 C ATOM 500 CG PRO A 34 9.652 -1.420 0.767 1.00 0.00 C ATOM 501 CD PRO A 34 8.274 -2.000 0.846 1.00 0.00 C ATOM 0 HA PRO A 34 7.848 0.304 -1.391 1.00 0.00 H new ATOM 0 HB2 PRO A 34 10.485 -0.021 -0.623 1.00 0.00 H new ATOM 0 HB3 PRO A 34 9.296 0.669 0.463 1.00 0.00 H new ATOM 0 HG2 PRO A 34 10.357 -2.143 0.356 1.00 0.00 H new ATOM 0 HG3 PRO A 34 10.017 -1.146 1.757 1.00 0.00 H new ATOM 0 HD2 PRO A 34 8.300 -3.086 0.941 1.00 0.00 H new ATOM 0 HD3 PRO A 34 7.726 -1.618 1.707 1.00 0.00 H new ATOM 509 N ASP A 35 8.560 -0.624 -3.490 1.00 0.00 N ATOM 510 CA ASP A 35 8.979 -1.092 -4.798 1.00 0.00 C ATOM 511 C ASP A 35 10.214 -0.375 -5.269 1.00 0.00 C ATOM 512 O ASP A 35 10.808 -0.729 -6.289 1.00 0.00 O ATOM 513 CB ASP A 35 7.865 -0.900 -5.812 1.00 0.00 C ATOM 514 CG ASP A 35 7.355 0.528 -5.898 1.00 0.00 C ATOM 515 OD1 ASP A 35 6.543 0.935 -5.038 1.00 0.00 O ATOM 516 OD2 ASP A 35 7.710 1.252 -6.848 1.00 0.00 O ATOM 0 H ASP A 35 7.882 0.138 -3.518 1.00 0.00 H new ATOM 0 HA ASP A 35 9.210 -2.153 -4.707 1.00 0.00 H new ATOM 0 HB2 ASP A 35 8.223 -1.208 -6.794 1.00 0.00 H new ATOM 0 HB3 ASP A 35 7.035 -1.558 -5.555 1.00 0.00 H new ATOM 521 N VAL A 36 10.588 0.616 -4.542 1.00 0.00 N ATOM 522 CA VAL A 36 11.721 1.429 -4.887 1.00 0.00 C ATOM 523 C VAL A 36 12.989 0.797 -4.334 1.00 0.00 C ATOM 524 O VAL A 36 13.842 0.362 -5.130 1.00 0.00 O ATOM 525 CB VAL A 36 11.596 2.871 -4.357 1.00 0.00 C ATOM 526 CG1 VAL A 36 12.666 3.761 -4.966 1.00 0.00 C ATOM 527 CG2 VAL A 36 10.223 3.426 -4.634 1.00 0.00 C ATOM 528 OXT VAL A 36 13.111 0.674 -3.104 1.00 0.00 O ATOM 0 H VAL A 36 10.118 0.896 -3.681 1.00 0.00 H new ATOM 0 HA VAL A 36 11.762 1.482 -5.975 1.00 0.00 H new ATOM 0 HB VAL A 36 11.742 2.849 -3.277 1.00 0.00 H new ATOM 0 HG11 VAL A 36 12.560 4.774 -4.579 1.00 0.00 H new ATOM 0 HG12 VAL A 36 13.652 3.375 -4.707 1.00 0.00 H new ATOM 0 HG13 VAL A 36 12.555 3.773 -6.050 1.00 0.00 H new ATOM 0 HG21 VAL A 36 10.158 4.444 -4.251 1.00 0.00 H new ATOM 0 HG22 VAL A 36 10.042 3.430 -5.709 1.00 0.00 H new ATOM 0 HG23 VAL A 36 9.474 2.805 -4.143 1.00 0.00 H new TER 538 VAL A 36