USER MOD reduce.3.24.130724 H: found=0, std=0, add=339, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 341 hydrogens (10 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 NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Set 1.1: A 13 SER OG : rot 76:sc= 1.59 USER MOD Set 1.2: B 1 LYS NZ :NH3+ -173:sc= 1.48 (180deg=0.0914) USER MOD Set 1.3: B 3 SER OG : rot -110:sc= 1.7 USER MOD Single : A 1 PCA N :NH3+ 180:sc=-0.000142 (180deg=-0.000142) USER MOD Single : A 4 GLN : amide:sc= -0.0315 X(o=-0.031,f=0) USER MOD Single : A 5 THR OG1 : rot 62:sc= 0.525 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 MET CE :methyl -165:sc= -0.0275 (180deg=-0.325) USER MOD Single : A 15 THR OG1 : rot 72:sc= 0.134 USER MOD Single : A 18 SER OG : rot 65:sc= 0.31 USER MOD Single : B 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 11 TYR OH : rot 30:sc= -0.0709 USER MOD Single : B 14 THR OG1 : rot 79:sc= 1.25 USER MOD Single : B 17 TYR OH : rot 180:sc= 0 USER MOD Single : B 21 SER OG : rot 77:sc= 1.24 USER MOD Single : B 22 SER OG : rot 72:sc= 1.19 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS B 1 -8.061 -1.795 14.243 1.00 0.00 N ATOM 2 CA LYS B 1 -7.287 -1.948 13.020 1.00 0.00 C ATOM 3 C LYS B 1 -8.123 -1.551 11.807 1.00 0.00 C ATOM 4 O LYS B 1 -8.914 -2.341 11.297 1.00 0.00 O ATOM 5 CB LYS B 1 -6.787 -3.394 12.884 1.00 0.00 C ATOM 6 CG LYS B 1 -6.098 -3.702 11.557 1.00 0.00 C ATOM 7 CD LYS B 1 -4.882 -2.816 11.323 1.00 0.00 C ATOM 8 CE LYS B 1 -4.123 -3.230 10.069 1.00 0.00 C ATOM 9 NZ LYS B 1 -4.984 -3.200 8.857 1.00 0.00 N ATOM 0 H1 LYS B 1 -7.478 -2.069 15.059 1.00 0.00 H new ATOM 0 H2 LYS B 1 -8.356 -0.803 14.346 1.00 0.00 H new ATOM 0 H3 LYS B 1 -8.903 -2.403 14.199 1.00 0.00 H new ATOM 0 HA LYS B 1 -6.422 -1.287 13.070 1.00 0.00 H new ATOM 0 HB2 LYS B 1 -6.092 -3.603 13.697 1.00 0.00 H new ATOM 0 HB3 LYS B 1 -7.633 -4.071 13.006 1.00 0.00 H new ATOM 0 HG2 LYS B 1 -5.792 -4.748 11.542 1.00 0.00 H new ATOM 0 HG3 LYS B 1 -6.807 -3.566 10.741 1.00 0.00 H new ATOM 0 HD2 LYS B 1 -5.200 -1.777 11.231 1.00 0.00 H new ATOM 0 HD3 LYS B 1 -4.219 -2.871 12.186 1.00 0.00 H new ATOM 0 HE2 LYS B 1 -3.272 -2.564 9.925 1.00 0.00 H new ATOM 0 HE3 LYS B 1 -3.723 -4.235 10.204 1.00 0.00 H new ATOM 0 HZ1 LYS B 1 -4.463 -3.601 8.051 1.00 0.00 H new ATOM 0 HZ2 LYS B 1 -5.843 -3.761 9.027 1.00 0.00 H new ATOM 0 HZ3 LYS B 1 -5.249 -2.217 8.644 1.00 0.00 H new ATOM 23 N GLU B 2 -7.958 -0.312 11.375 1.00 0.00 N ATOM 24 CA GLU B 2 -8.675 0.198 10.219 1.00 0.00 C ATOM 25 C GLU B 2 -7.682 0.796 9.236 1.00 0.00 C ATOM 26 O GLU B 2 -6.920 1.703 9.580 1.00 0.00 O ATOM 27 CB GLU B 2 -9.716 1.241 10.641 1.00 0.00 C ATOM 28 CG GLU B 2 -10.552 1.783 9.487 1.00 0.00 C ATOM 29 CD GLU B 2 -11.328 0.704 8.748 1.00 0.00 C ATOM 30 OE1 GLU B 2 -11.267 -0.475 9.155 1.00 0.00 O ATOM 31 OE2 GLU B 2 -11.989 1.029 7.741 1.00 0.00 O ATOM 0 H GLU B 2 -7.330 0.363 11.811 1.00 0.00 H new ATOM 0 HA GLU B 2 -9.206 -0.623 9.737 1.00 0.00 H new ATOM 0 HB2 GLU B 2 -10.381 0.797 11.381 1.00 0.00 H new ATOM 0 HB3 GLU B 2 -9.206 2.072 11.129 1.00 0.00 H new ATOM 0 HG2 GLU B 2 -11.252 2.525 9.871 1.00 0.00 H new ATOM 0 HG3 GLU B 2 -9.897 2.297 8.783 1.00 0.00 H new ATOM 38 N SER B 3 -7.678 0.272 8.023 1.00 0.00 N ATOM 39 CA SER B 3 -6.766 0.734 6.992 1.00 0.00 C ATOM 40 C SER B 3 -7.458 0.726 5.631 1.00 0.00 C ATOM 41 O SER B 3 -8.619 0.341 5.525 1.00 0.00 O ATOM 42 CB SER B 3 -5.529 -0.165 6.962 1.00 0.00 C ATOM 43 OG SER B 3 -5.047 -0.437 8.271 1.00 0.00 O ATOM 0 H SER B 3 -8.301 -0.479 7.727 1.00 0.00 H new ATOM 0 HA SER B 3 -6.460 1.756 7.217 1.00 0.00 H new ATOM 0 HB2 SER B 3 -5.772 -1.102 6.461 1.00 0.00 H new ATOM 0 HB3 SER B 3 -4.744 0.315 6.377 1.00 0.00 H new ATOM 0 HG SER B 3 -4.191 0.020 8.406 1.00 0.00 H new ATOM 49 N VAL B 4 -6.749 1.142 4.590 1.00 0.00 N ATOM 50 CA VAL B 4 -7.324 1.165 3.253 1.00 0.00 C ATOM 51 C VAL B 4 -7.193 -0.209 2.612 1.00 0.00 C ATOM 52 O VAL B 4 -6.198 -0.900 2.812 1.00 0.00 O ATOM 53 CB VAL B 4 -6.654 2.209 2.337 1.00 0.00 C ATOM 54 CG1 VAL B 4 -7.675 2.821 1.389 1.00 0.00 C ATOM 55 CG2 VAL B 4 -5.954 3.292 3.149 1.00 0.00 C ATOM 0 H VAL B 4 -5.783 1.465 4.645 1.00 0.00 H new ATOM 0 HA VAL B 4 -8.372 1.442 3.364 1.00 0.00 H new ATOM 0 HB VAL B 4 -5.895 1.697 1.745 1.00 0.00 H new ATOM 0 HG11 VAL B 4 -7.184 3.555 0.750 1.00 0.00 H new ATOM 0 HG12 VAL B 4 -8.113 2.037 0.771 1.00 0.00 H new ATOM 0 HG13 VAL B 4 -8.460 3.309 1.966 1.00 0.00 H new ATOM 0 HG21 VAL B 4 -5.492 4.012 2.473 1.00 0.00 H new ATOM 0 HG22 VAL B 4 -6.682 3.802 3.780 1.00 0.00 H new ATOM 0 HG23 VAL B 4 -5.186 2.838 3.775 1.00 0.00 H new ATOM 65 N ARG B 5 -8.189 -0.596 1.837 1.00 0.00 N ATOM 66 CA ARG B 5 -8.180 -1.900 1.190 1.00 0.00 C ATOM 67 C ARG B 5 -7.808 -1.772 -0.281 1.00 0.00 C ATOM 68 O ARG B 5 -8.615 -1.339 -1.101 1.00 0.00 O ATOM 69 CB ARG B 5 -9.540 -2.593 1.338 1.00 0.00 C ATOM 70 CG ARG B 5 -9.784 -3.178 2.724 1.00 0.00 C ATOM 71 CD ARG B 5 -10.406 -2.157 3.666 1.00 0.00 C ATOM 72 NE ARG B 5 -10.267 -2.543 5.069 1.00 0.00 N ATOM 73 CZ ARG B 5 -10.749 -1.834 6.092 1.00 0.00 C ATOM 74 NH1 ARG B 5 -11.440 -0.723 5.868 1.00 0.00 N ATOM 75 NH2 ARG B 5 -10.537 -2.236 7.339 1.00 0.00 N ATOM 0 H ARG B 5 -9.014 -0.030 1.639 1.00 0.00 H new ATOM 0 HA ARG B 5 -7.426 -2.513 1.684 1.00 0.00 H new ATOM 0 HB2 ARG B 5 -10.329 -1.876 1.112 1.00 0.00 H new ATOM 0 HB3 ARG B 5 -9.613 -3.391 0.599 1.00 0.00 H new ATOM 0 HG2 ARG B 5 -10.440 -4.045 2.643 1.00 0.00 H new ATOM 0 HG3 ARG B 5 -8.841 -3.530 3.141 1.00 0.00 H new ATOM 0 HD2 ARG B 5 -9.935 -1.187 3.510 1.00 0.00 H new ATOM 0 HD3 ARG B 5 -11.463 -2.040 3.426 1.00 0.00 H new ATOM 0 HE ARG B 5 -9.770 -3.409 5.279 1.00 0.00 H new ATOM 0 HH11 ARG B 5 -11.604 -0.409 4.912 1.00 0.00 H new ATOM 0 HH12 ARG B 5 -11.807 -0.184 6.652 1.00 0.00 H new ATOM 0 HH21 ARG B 5 -10.005 -3.088 7.517 1.00 0.00 H new ATOM 0 HH22 ARG B 5 -10.906 -1.693 8.120 1.00 0.00 H new ATOM 89 N LEU B 6 -6.574 -2.135 -0.598 1.00 0.00 N ATOM 90 CA LEU B 6 -6.078 -2.074 -1.965 1.00 0.00 C ATOM 91 C LEU B 6 -5.810 -3.486 -2.474 1.00 0.00 C ATOM 92 O LEU B 6 -5.195 -4.294 -1.780 1.00 0.00 O ATOM 93 CB LEU B 6 -4.790 -1.245 -2.045 1.00 0.00 C ATOM 94 CG LEU B 6 -4.919 0.261 -1.771 1.00 0.00 C ATOM 95 CD1 LEU B 6 -6.219 0.817 -2.334 1.00 0.00 C ATOM 96 CD2 LEU B 6 -4.808 0.549 -0.281 1.00 0.00 C ATOM 0 H LEU B 6 -5.893 -2.478 0.079 1.00 0.00 H new ATOM 0 HA LEU B 6 -6.835 -1.594 -2.586 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -4.074 -1.660 -1.335 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -4.364 -1.374 -3.040 1.00 0.00 H new ATOM 0 HG LEU B 6 -4.096 0.763 -2.280 1.00 0.00 H new ATOM 0 HD11 LEU B 6 -6.280 1.885 -2.123 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -6.246 0.658 -3.412 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -7.064 0.307 -1.871 1.00 0.00 H new ATOM 0 HD21 LEU B 6 -4.902 1.621 -0.110 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -5.602 0.025 0.251 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -3.840 0.207 0.085 1.00 0.00 H new ATOM 108 N CYS B 7 -6.259 -3.785 -3.681 1.00 0.00 N ATOM 109 CA CYS B 7 -6.071 -5.115 -4.241 1.00 0.00 C ATOM 110 C CYS B 7 -5.156 -5.100 -5.464 1.00 0.00 C ATOM 111 O CYS B 7 -5.490 -4.514 -6.493 1.00 0.00 O ATOM 112 CB CYS B 7 -7.428 -5.721 -4.605 1.00 0.00 C ATOM 113 SG CYS B 7 -8.673 -5.585 -3.280 1.00 0.00 S ATOM 0 H CYS B 7 -6.753 -3.132 -4.289 1.00 0.00 H new ATOM 0 HA CYS B 7 -5.586 -5.728 -3.481 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -7.808 -5.228 -5.500 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -7.290 -6.773 -4.855 1.00 0.00 H new ATOM 118 N GLY B 8 -3.993 -5.738 -5.324 1.00 0.00 N ATOM 119 CA GLY B 8 -3.027 -5.839 -6.412 1.00 0.00 C ATOM 120 C GLY B 8 -2.643 -4.511 -7.027 1.00 0.00 C ATOM 121 O GLY B 8 -1.894 -3.742 -6.429 1.00 0.00 O ATOM 0 H GLY B 8 -3.699 -6.194 -4.461 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -2.127 -6.328 -6.039 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -3.439 -6.481 -7.190 1.00 0.00 H new ATOM 125 N LEU B 9 -3.169 -4.249 -8.221 1.00 0.00 N ATOM 126 CA LEU B 9 -2.878 -3.022 -8.957 1.00 0.00 C ATOM 127 C LEU B 9 -3.141 -1.785 -8.109 1.00 0.00 C ATOM 128 O LEU B 9 -2.348 -0.843 -8.116 1.00 0.00 O ATOM 129 CB LEU B 9 -3.714 -2.961 -10.237 1.00 0.00 C ATOM 130 CG LEU B 9 -3.459 -4.092 -11.237 1.00 0.00 C ATOM 131 CD1 LEU B 9 -4.443 -4.010 -12.394 1.00 0.00 C ATOM 132 CD2 LEU B 9 -2.027 -4.040 -11.751 1.00 0.00 C ATOM 0 H LEU B 9 -3.808 -4.880 -8.705 1.00 0.00 H new ATOM 0 HA LEU B 9 -1.819 -3.036 -9.216 1.00 0.00 H new ATOM 0 HB2 LEU B 9 -4.769 -2.971 -9.964 1.00 0.00 H new ATOM 0 HB3 LEU B 9 -3.522 -2.009 -10.732 1.00 0.00 H new ATOM 0 HG LEU B 9 -3.605 -5.043 -10.725 1.00 0.00 H new ATOM 0 HD11 LEU B 9 -4.248 -4.821 -13.096 1.00 0.00 H new ATOM 0 HD12 LEU B 9 -5.461 -4.097 -12.013 1.00 0.00 H new ATOM 0 HD13 LEU B 9 -4.327 -3.054 -12.904 1.00 0.00 H new ATOM 0 HD21 LEU B 9 -1.865 -4.852 -12.460 1.00 0.00 H new ATOM 0 HD22 LEU B 9 -1.853 -3.085 -12.247 1.00 0.00 H new ATOM 0 HD23 LEU B 9 -1.336 -4.146 -10.915 1.00 0.00 H new ATOM 144 N GLU B 10 -4.245 -1.799 -7.374 1.00 0.00 N ATOM 145 CA GLU B 10 -4.610 -0.677 -6.519 1.00 0.00 C ATOM 146 C GLU B 10 -3.554 -0.467 -5.440 1.00 0.00 C ATOM 147 O GLU B 10 -3.195 0.664 -5.112 1.00 0.00 O ATOM 148 CB GLU B 10 -5.980 -0.915 -5.876 1.00 0.00 C ATOM 149 CG GLU B 10 -7.057 -1.343 -6.863 1.00 0.00 C ATOM 150 CD GLU B 10 -7.009 -0.551 -8.154 1.00 0.00 C ATOM 151 OE1 GLU B 10 -7.294 0.662 -8.124 1.00 0.00 O ATOM 152 OE2 GLU B 10 -6.649 -1.135 -9.197 1.00 0.00 O ATOM 0 H GLU B 10 -4.905 -2.577 -7.353 1.00 0.00 H new ATOM 0 HA GLU B 10 -4.666 0.220 -7.135 1.00 0.00 H new ATOM 0 HB2 GLU B 10 -5.881 -1.680 -5.106 1.00 0.00 H new ATOM 0 HB3 GLU B 10 -6.300 -0.000 -5.377 1.00 0.00 H new ATOM 0 HG2 GLU B 10 -6.940 -2.403 -7.087 1.00 0.00 H new ATOM 0 HG3 GLU B 10 -8.037 -1.221 -6.402 1.00 0.00 H new ATOM 159 N TYR B 11 -3.043 -1.569 -4.909 1.00 0.00 N ATOM 160 CA TYR B 11 -2.026 -1.516 -3.870 1.00 0.00 C ATOM 161 C TYR B 11 -0.712 -1.015 -4.446 1.00 0.00 C ATOM 162 O TYR B 11 -0.141 -0.040 -3.960 1.00 0.00 O ATOM 163 CB TYR B 11 -1.829 -2.898 -3.240 1.00 0.00 C ATOM 164 CG TYR B 11 -0.800 -2.908 -2.135 1.00 0.00 C ATOM 165 CD1 TYR B 11 -1.074 -2.322 -0.909 1.00 0.00 C ATOM 166 CD2 TYR B 11 0.447 -3.492 -2.319 1.00 0.00 C ATOM 167 CE1 TYR B 11 -0.138 -2.314 0.102 1.00 0.00 C ATOM 168 CE2 TYR B 11 1.389 -3.491 -1.309 1.00 0.00 C ATOM 169 CZ TYR B 11 1.090 -2.899 -0.101 1.00 0.00 C ATOM 170 OH TYR B 11 2.024 -2.884 0.905 1.00 0.00 O ATOM 0 H TYR B 11 -3.317 -2.513 -5.182 1.00 0.00 H new ATOM 0 HA TYR B 11 -2.360 -0.825 -3.096 1.00 0.00 H new ATOM 0 HB2 TYR B 11 -2.782 -3.248 -2.843 1.00 0.00 H new ATOM 0 HB3 TYR B 11 -1.528 -3.603 -4.014 1.00 0.00 H new ATOM 0 HD1 TYR B 11 -2.038 -1.864 -0.743 1.00 0.00 H new ATOM 0 HD2 TYR B 11 0.683 -3.954 -3.266 1.00 0.00 H new ATOM 0 HE1 TYR B 11 -0.368 -1.850 1.050 1.00 0.00 H new ATOM 0 HE2 TYR B 11 2.354 -3.951 -1.465 1.00 0.00 H new ATOM 0 HH TYR B 11 1.570 -2.884 1.773 1.00 0.00 H new ATOM 180 N ILE B 12 -0.258 -1.687 -5.495 1.00 0.00 N ATOM 181 CA ILE B 12 0.986 -1.343 -6.168 1.00 0.00 C ATOM 182 C ILE B 12 1.006 0.131 -6.571 1.00 0.00 C ATOM 183 O ILE B 12 1.983 0.836 -6.325 1.00 0.00 O ATOM 184 CB ILE B 12 1.186 -2.221 -7.423 1.00 0.00 C ATOM 185 CG1 ILE B 12 1.260 -3.697 -7.032 1.00 0.00 C ATOM 186 CG2 ILE B 12 2.440 -1.811 -8.181 1.00 0.00 C ATOM 187 CD1 ILE B 12 1.046 -4.636 -8.198 1.00 0.00 C ATOM 0 H ILE B 12 -0.742 -2.486 -5.903 1.00 0.00 H new ATOM 0 HA ILE B 12 1.800 -1.526 -5.466 1.00 0.00 H new ATOM 0 HB ILE B 12 0.329 -2.074 -8.080 1.00 0.00 H new ATOM 0 HG12 ILE B 12 2.234 -3.899 -6.586 1.00 0.00 H new ATOM 0 HG13 ILE B 12 0.510 -3.901 -6.268 1.00 0.00 H new ATOM 0 HG21 ILE B 12 2.557 -2.445 -9.060 1.00 0.00 H new ATOM 0 HG22 ILE B 12 2.353 -0.770 -8.493 1.00 0.00 H new ATOM 0 HG23 ILE B 12 3.310 -1.924 -7.534 1.00 0.00 H new ATOM 0 HD11 ILE B 12 1.111 -5.667 -7.851 1.00 0.00 H new ATOM 0 HD12 ILE B 12 0.061 -4.460 -8.631 1.00 0.00 H new ATOM 0 HD13 ILE B 12 1.811 -4.458 -8.954 1.00 0.00 H new ATOM 199 N ARG B 13 -0.094 0.588 -7.162 1.00 0.00 N ATOM 200 CA ARG B 13 -0.221 1.971 -7.613 1.00 0.00 C ATOM 201 C ARG B 13 -0.053 2.952 -6.456 1.00 0.00 C ATOM 202 O ARG B 13 0.633 3.965 -6.585 1.00 0.00 O ATOM 203 CB ARG B 13 -1.585 2.178 -8.270 1.00 0.00 C ATOM 204 CG ARG B 13 -1.611 3.293 -9.301 1.00 0.00 C ATOM 205 CD ARG B 13 -2.980 3.406 -9.955 1.00 0.00 C ATOM 206 NE ARG B 13 -3.457 2.113 -10.453 1.00 0.00 N ATOM 207 CZ ARG B 13 -4.564 1.503 -10.016 1.00 0.00 C ATOM 208 NH1 ARG B 13 -5.323 2.071 -9.087 1.00 0.00 N ATOM 209 NH2 ARG B 13 -4.915 0.325 -10.514 1.00 0.00 N ATOM 0 H ARG B 13 -0.918 0.014 -7.341 1.00 0.00 H new ATOM 0 HA ARG B 13 0.570 2.163 -8.338 1.00 0.00 H new ATOM 0 HB2 ARG B 13 -1.891 1.248 -8.748 1.00 0.00 H new ATOM 0 HB3 ARG B 13 -2.321 2.396 -7.496 1.00 0.00 H new ATOM 0 HG2 ARG B 13 -1.354 4.239 -8.824 1.00 0.00 H new ATOM 0 HG3 ARG B 13 -0.855 3.104 -10.064 1.00 0.00 H new ATOM 0 HD2 ARG B 13 -3.695 3.803 -9.234 1.00 0.00 H new ATOM 0 HD3 ARG B 13 -2.931 4.117 -10.780 1.00 0.00 H new ATOM 0 HE ARG B 13 -2.910 1.649 -11.179 1.00 0.00 H new ATOM 0 HH11 ARG B 13 -5.063 2.979 -8.701 1.00 0.00 H new ATOM 0 HH12 ARG B 13 -6.166 1.600 -8.759 1.00 0.00 H new ATOM 0 HH21 ARG B 13 -4.340 -0.117 -11.231 1.00 0.00 H new ATOM 0 HH22 ARG B 13 -5.760 -0.139 -10.180 1.00 0.00 H new ATOM 223 N THR B 14 -0.679 2.646 -5.330 1.00 0.00 N ATOM 224 CA THR B 14 -0.600 3.505 -4.159 1.00 0.00 C ATOM 225 C THR B 14 0.808 3.491 -3.559 1.00 0.00 C ATOM 226 O THR B 14 1.329 4.530 -3.145 1.00 0.00 O ATOM 227 CB THR B 14 -1.627 3.075 -3.091 1.00 0.00 C ATOM 228 OG1 THR B 14 -2.920 2.926 -3.695 1.00 0.00 O ATOM 229 CG2 THR B 14 -1.709 4.097 -1.966 1.00 0.00 C ATOM 0 H THR B 14 -1.248 1.809 -5.202 1.00 0.00 H new ATOM 0 HA THR B 14 -0.831 4.520 -4.482 1.00 0.00 H new ATOM 0 HB THR B 14 -1.302 2.123 -2.670 1.00 0.00 H new ATOM 0 HG1 THR B 14 -2.963 2.070 -4.170 1.00 0.00 H new ATOM 0 HG21 THR B 14 -2.440 3.768 -1.228 1.00 0.00 H new ATOM 0 HG22 THR B 14 -0.733 4.194 -1.491 1.00 0.00 H new ATOM 0 HG23 THR B 14 -2.013 5.062 -2.372 1.00 0.00 H new ATOM 237 N VAL B 15 1.431 2.317 -3.541 1.00 0.00 N ATOM 238 CA VAL B 15 2.772 2.173 -2.987 1.00 0.00 C ATOM 239 C VAL B 15 3.804 2.927 -3.822 1.00 0.00 C ATOM 240 O VAL B 15 4.544 3.759 -3.295 1.00 0.00 O ATOM 241 CB VAL B 15 3.183 0.689 -2.874 1.00 0.00 C ATOM 242 CG1 VAL B 15 4.635 0.556 -2.435 1.00 0.00 C ATOM 243 CG2 VAL B 15 2.270 -0.039 -1.904 1.00 0.00 C ATOM 0 H VAL B 15 1.029 1.452 -3.903 1.00 0.00 H new ATOM 0 HA VAL B 15 2.746 2.605 -1.987 1.00 0.00 H new ATOM 0 HB VAL B 15 3.084 0.234 -3.860 1.00 0.00 H new ATOM 0 HG11 VAL B 15 4.898 -0.499 -2.363 1.00 0.00 H new ATOM 0 HG12 VAL B 15 5.282 1.043 -3.165 1.00 0.00 H new ATOM 0 HG13 VAL B 15 4.766 1.029 -1.462 1.00 0.00 H new ATOM 0 HG21 VAL B 15 2.572 -1.084 -1.835 1.00 0.00 H new ATOM 0 HG22 VAL B 15 2.340 0.425 -0.920 1.00 0.00 H new ATOM 0 HG23 VAL B 15 1.241 0.019 -2.260 1.00 0.00 H new ATOM 253 N ILE B 16 3.832 2.660 -5.126 1.00 0.00 N ATOM 254 CA ILE B 16 4.793 3.313 -6.012 1.00 0.00 C ATOM 255 C ILE B 16 4.610 4.827 -6.005 1.00 0.00 C ATOM 256 O ILE B 16 5.576 5.574 -6.155 1.00 0.00 O ATOM 257 CB ILE B 16 4.715 2.785 -7.465 1.00 0.00 C ATOM 258 CG1 ILE B 16 3.327 3.028 -8.066 1.00 0.00 C ATOM 259 CG2 ILE B 16 5.069 1.304 -7.506 1.00 0.00 C ATOM 260 CD1 ILE B 16 3.204 2.606 -9.515 1.00 0.00 C ATOM 0 H ILE B 16 3.206 2.002 -5.590 1.00 0.00 H new ATOM 0 HA ILE B 16 5.781 3.069 -5.621 1.00 0.00 H new ATOM 0 HB ILE B 16 5.439 3.334 -8.068 1.00 0.00 H new ATOM 0 HG12 ILE B 16 2.587 2.488 -7.476 1.00 0.00 H new ATOM 0 HG13 ILE B 16 3.087 4.088 -7.985 1.00 0.00 H new ATOM 0 HG21 ILE B 16 5.011 0.944 -8.533 1.00 0.00 H new ATOM 0 HG22 ILE B 16 6.082 1.161 -7.129 1.00 0.00 H new ATOM 0 HG23 ILE B 16 4.368 0.745 -6.885 1.00 0.00 H new ATOM 0 HD11 ILE B 16 2.193 2.810 -9.869 1.00 0.00 H new ATOM 0 HD12 ILE B 16 3.919 3.165 -10.119 1.00 0.00 H new ATOM 0 HD13 ILE B 16 3.411 1.539 -9.602 1.00 0.00 H new ATOM 272 N TYR B 17 3.373 5.274 -5.811 1.00 0.00 N ATOM 273 CA TYR B 17 3.074 6.698 -5.770 1.00 0.00 C ATOM 274 C TYR B 17 3.773 7.346 -4.579 1.00 0.00 C ATOM 275 O TYR B 17 4.457 8.362 -4.722 1.00 0.00 O ATOM 276 CB TYR B 17 1.562 6.924 -5.681 1.00 0.00 C ATOM 277 CG TYR B 17 1.149 8.371 -5.835 1.00 0.00 C ATOM 278 CD1 TYR B 17 1.083 8.964 -7.089 1.00 0.00 C ATOM 279 CD2 TYR B 17 0.824 9.144 -4.726 1.00 0.00 C ATOM 280 CE1 TYR B 17 0.706 10.285 -7.235 1.00 0.00 C ATOM 281 CE2 TYR B 17 0.446 10.465 -4.864 1.00 0.00 C ATOM 282 CZ TYR B 17 0.388 11.031 -6.120 1.00 0.00 C ATOM 283 OH TYR B 17 0.011 12.347 -6.262 1.00 0.00 O ATOM 0 H TYR B 17 2.562 4.669 -5.680 1.00 0.00 H new ATOM 0 HA TYR B 17 3.441 7.158 -6.688 1.00 0.00 H new ATOM 0 HB2 TYR B 17 1.070 6.332 -6.452 1.00 0.00 H new ATOM 0 HB3 TYR B 17 1.205 6.555 -4.720 1.00 0.00 H new ATOM 0 HD1 TYR B 17 1.331 8.383 -7.965 1.00 0.00 H new ATOM 0 HD2 TYR B 17 0.868 8.704 -3.741 1.00 0.00 H new ATOM 0 HE1 TYR B 17 0.661 10.731 -8.218 1.00 0.00 H new ATOM 0 HE2 TYR B 17 0.197 11.052 -3.992 1.00 0.00 H new ATOM 0 HH TYR B 17 -0.180 12.729 -5.380 1.00 0.00 H new ATOM 293 N ILE B 18 3.614 6.741 -3.409 1.00 0.00 N ATOM 294 CA ILE B 18 4.229 7.253 -2.192 1.00 0.00 C ATOM 295 C ILE B 18 5.747 7.124 -2.265 1.00 0.00 C ATOM 296 O ILE B 18 6.475 8.068 -1.947 1.00 0.00 O ATOM 297 CB ILE B 18 3.707 6.515 -0.939 1.00 0.00 C ATOM 298 CG1 ILE B 18 2.195 6.708 -0.805 1.00 0.00 C ATOM 299 CG2 ILE B 18 4.422 7.009 0.315 1.00 0.00 C ATOM 300 CD1 ILE B 18 1.582 5.936 0.343 1.00 0.00 C ATOM 0 H ILE B 18 3.063 5.893 -3.277 1.00 0.00 H new ATOM 0 HA ILE B 18 3.958 8.306 -2.109 1.00 0.00 H new ATOM 0 HB ILE B 18 3.915 5.451 -1.052 1.00 0.00 H new ATOM 0 HG12 ILE B 18 1.984 7.769 -0.672 1.00 0.00 H new ATOM 0 HG13 ILE B 18 1.715 6.402 -1.734 1.00 0.00 H new ATOM 0 HG21 ILE B 18 4.039 6.476 1.186 1.00 0.00 H new ATOM 0 HG22 ILE B 18 5.492 6.826 0.219 1.00 0.00 H new ATOM 0 HG23 ILE B 18 4.246 8.078 0.437 1.00 0.00 H new ATOM 0 HD11 ILE B 18 0.509 6.122 0.375 1.00 0.00 H new ATOM 0 HD12 ILE B 18 1.761 4.870 0.202 1.00 0.00 H new ATOM 0 HD13 ILE B 18 2.034 6.259 1.281 1.00 0.00 H new ATOM 312 N CYS B 19 6.217 5.963 -2.706 1.00 0.00 N ATOM 313 CA CYS B 19 7.649 5.708 -2.823 1.00 0.00 C ATOM 314 C CYS B 19 8.309 6.728 -3.748 1.00 0.00 C ATOM 315 O CYS B 19 9.394 7.232 -3.455 1.00 0.00 O ATOM 316 CB CYS B 19 7.905 4.288 -3.339 1.00 0.00 C ATOM 317 SG CYS B 19 7.415 2.954 -2.192 1.00 0.00 S ATOM 0 H CYS B 19 5.626 5.181 -2.989 1.00 0.00 H new ATOM 0 HA CYS B 19 8.089 5.805 -1.830 1.00 0.00 H new ATOM 0 HB2 CYS B 19 7.368 4.156 -4.278 1.00 0.00 H new ATOM 0 HB3 CYS B 19 8.967 4.184 -3.562 1.00 0.00 H new ATOM 322 N ALA B 20 7.646 7.043 -4.857 1.00 0.00 N ATOM 323 CA ALA B 20 8.178 8.010 -5.806 1.00 0.00 C ATOM 324 C ALA B 20 8.181 9.407 -5.206 1.00 0.00 C ATOM 325 O ALA B 20 9.189 10.104 -5.256 1.00 0.00 O ATOM 326 CB ALA B 20 7.383 7.996 -7.103 1.00 0.00 C ATOM 0 H ALA B 20 6.744 6.644 -5.118 1.00 0.00 H new ATOM 0 HA ALA B 20 9.206 7.725 -6.031 1.00 0.00 H new ATOM 0 HB1 ALA B 20 7.802 8.728 -7.794 1.00 0.00 H new ATOM 0 HB2 ALA B 20 7.434 7.003 -7.550 1.00 0.00 H new ATOM 0 HB3 ALA B 20 6.343 8.247 -6.895 1.00 0.00 H new ATOM 332 N SER B 21 7.058 9.801 -4.615 1.00 0.00 N ATOM 333 CA SER B 21 6.930 11.122 -4.006 1.00 0.00 C ATOM 334 C SER B 21 8.009 11.352 -2.947 1.00 0.00 C ATOM 335 O SER B 21 8.543 12.454 -2.820 1.00 0.00 O ATOM 336 CB SER B 21 5.540 11.281 -3.386 1.00 0.00 C ATOM 337 OG SER B 21 4.525 11.021 -4.343 1.00 0.00 O ATOM 0 H SER B 21 6.220 9.223 -4.544 1.00 0.00 H new ATOM 0 HA SER B 21 7.062 11.869 -4.788 1.00 0.00 H new ATOM 0 HB2 SER B 21 5.434 10.599 -2.543 1.00 0.00 H new ATOM 0 HB3 SER B 21 5.426 12.292 -2.994 1.00 0.00 H new ATOM 0 HG SER B 21 4.439 10.054 -4.474 1.00 0.00 H new ATOM 343 N SER B 22 8.345 10.298 -2.212 1.00 0.00 N ATOM 344 CA SER B 22 9.358 10.380 -1.168 1.00 0.00 C ATOM 345 C SER B 22 10.763 10.492 -1.763 1.00 0.00 C ATOM 346 O SER B 22 11.697 10.923 -1.090 1.00 0.00 O ATOM 347 CB SER B 22 9.264 9.155 -0.257 1.00 0.00 C ATOM 348 OG SER B 22 7.930 8.949 0.181 1.00 0.00 O ATOM 0 H SER B 22 7.928 9.373 -2.321 1.00 0.00 H new ATOM 0 HA SER B 22 9.172 11.280 -0.582 1.00 0.00 H new ATOM 0 HB2 SER B 22 9.616 8.272 -0.791 1.00 0.00 H new ATOM 0 HB3 SER B 22 9.917 9.287 0.605 1.00 0.00 H new ATOM 0 HG SER B 22 7.388 8.617 -0.565 1.00 0.00 H new ATOM 354 N ARG B 23 10.909 10.109 -3.027 1.00 0.00 N ATOM 355 CA ARG B 23 12.203 10.173 -3.692 1.00 0.00 C ATOM 356 C ARG B 23 12.366 11.504 -4.422 1.00 0.00 C ATOM 357 O ARG B 23 13.480 11.898 -4.775 1.00 0.00 O ATOM 358 CB ARG B 23 12.374 8.986 -4.660 1.00 0.00 C ATOM 359 CG ARG B 23 12.059 9.297 -6.120 1.00 0.00 C ATOM 360 CD ARG B 23 13.295 9.175 -7.001 1.00 0.00 C ATOM 361 NE ARG B 23 14.283 10.213 -6.706 1.00 0.00 N ATOM 362 CZ ARG B 23 15.492 10.283 -7.259 1.00 0.00 C ATOM 363 NH1 ARG B 23 15.877 9.370 -8.147 1.00 0.00 N ATOM 364 NH2 ARG B 23 16.315 11.271 -6.922 1.00 0.00 N ATOM 0 H ARG B 23 10.150 9.753 -3.608 1.00 0.00 H new ATOM 0 HA ARG B 23 12.985 10.106 -2.935 1.00 0.00 H new ATOM 0 HB2 ARG B 23 13.401 8.627 -4.594 1.00 0.00 H new ATOM 0 HB3 ARG B 23 11.730 8.171 -4.330 1.00 0.00 H new ATOM 0 HG2 ARG B 23 11.288 8.616 -6.479 1.00 0.00 H new ATOM 0 HG3 ARG B 23 11.655 10.306 -6.198 1.00 0.00 H new ATOM 0 HD2 ARG B 23 13.747 8.193 -6.858 1.00 0.00 H new ATOM 0 HD3 ARG B 23 13.001 9.241 -8.049 1.00 0.00 H new ATOM 0 HE ARG B 23 14.028 10.933 -6.030 1.00 0.00 H new ATOM 0 HH11 ARG B 23 15.245 8.613 -8.407 1.00 0.00 H new ATOM 0 HH12 ARG B 23 16.804 9.427 -8.568 1.00 0.00 H new ATOM 0 HH21 ARG B 23 16.019 11.972 -6.242 1.00 0.00 H new ATOM 0 HH22 ARG B 23 17.242 11.328 -7.343 1.00 0.00 H new ATOM 378 N TRP B 24 11.253 12.186 -4.656 1.00 0.00 N ATOM 379 CA TRP B 24 11.279 13.472 -5.338 1.00 0.00 C ATOM 380 C TRP B 24 11.460 14.600 -4.330 1.00 0.00 C ATOM 381 O TRP B 24 12.328 15.456 -4.489 1.00 0.00 O ATOM 382 CB TRP B 24 9.993 13.695 -6.144 1.00 0.00 C ATOM 383 CG TRP B 24 9.771 12.692 -7.241 1.00 0.00 C ATOM 384 CD1 TRP B 24 8.622 11.997 -7.485 1.00 0.00 C ATOM 385 CD2 TRP B 24 10.709 12.275 -8.244 1.00 0.00 C ATOM 386 NE1 TRP B 24 8.787 11.172 -8.570 1.00 0.00 N ATOM 387 CE2 TRP B 24 10.058 11.325 -9.055 1.00 0.00 C ATOM 388 CE3 TRP B 24 12.035 12.610 -8.537 1.00 0.00 C ATOM 389 CZ2 TRP B 24 10.686 10.710 -10.134 1.00 0.00 C ATOM 390 CZ3 TRP B 24 12.657 11.998 -9.609 1.00 0.00 C ATOM 391 CH2 TRP B 24 11.983 11.058 -10.396 1.00 0.00 C ATOM 0 H TRP B 24 10.322 11.870 -4.384 1.00 0.00 H new ATOM 0 HA TRP B 24 12.122 13.469 -6.029 1.00 0.00 H new ATOM 0 HB2 TRP B 24 9.142 13.667 -5.464 1.00 0.00 H new ATOM 0 HB3 TRP B 24 10.020 14.694 -6.580 1.00 0.00 H new ATOM 0 HD1 TRP B 24 7.713 12.084 -6.908 1.00 0.00 H new ATOM 0 HE1 TRP B 24 8.078 10.547 -8.953 1.00 0.00 H new ATOM 0 HE3 TRP B 24 12.564 13.335 -7.936 1.00 0.00 H new ATOM 0 HZ2 TRP B 24 10.168 9.984 -10.743 1.00 0.00 H new ATOM 0 HZ3 TRP B 24 13.681 12.250 -9.843 1.00 0.00 H new ATOM 0 HH2 TRP B 24 12.497 10.598 -11.227 1.00 0.00 H new HETATM 402 N NH2 B 25 10.638 14.600 -3.290 1.00 0.00 N TER 405 NH2 B 25 HETATM 406 N PCA A 1 -2.648 -13.654 3.689 1.00 0.00 N HETATM 407 CA PCA A 1 -1.557 -13.651 4.657 1.00 0.00 C HETATM 408 CB PCA A 1 -1.059 -15.091 4.634 1.00 0.00 C HETATM 409 CG PCA A 1 -1.929 -15.834 3.635 1.00 0.00 C HETATM 410 CD PCA A 1 -2.907 -14.812 3.089 1.00 0.00 C HETATM 411 OE PCA A 1 -3.769 -15.034 2.245 1.00 0.00 O HETATM 412 C PCA A 1 -0.462 -12.669 4.263 1.00 0.00 C HETATM 413 O PCA A 1 0.203 -12.084 5.116 1.00 0.00 O HETATM 0 H2 PCA A 1 -3.376 -14.334 3.988 1.00 0.00 H new HETATM 0 HA PCA A 1 -1.873 -13.331 5.650 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -0.010 -15.134 4.341 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -1.133 -15.543 5.623 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -1.325 -16.262 2.835 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -2.455 -16.660 4.114 1.00 0.00 H new ATOM 420 N ASP A 2 -0.286 -12.498 2.962 1.00 0.00 N ATOM 421 CA ASP A 2 0.723 -11.586 2.439 1.00 0.00 C ATOM 422 C ASP A 2 0.262 -10.137 2.595 1.00 0.00 C ATOM 423 O ASP A 2 -0.935 -9.868 2.630 1.00 0.00 O ATOM 424 CB ASP A 2 1.037 -11.923 0.974 1.00 0.00 C ATOM 425 CG ASP A 2 1.503 -10.726 0.168 1.00 0.00 C ATOM 426 OD1 ASP A 2 2.618 -10.227 0.412 1.00 0.00 O ATOM 427 OD2 ASP A 2 0.738 -10.269 -0.699 1.00 0.00 O ATOM 0 H ASP A 2 -0.830 -12.980 2.246 1.00 0.00 H new ATOM 0 HA ASP A 2 1.642 -11.705 3.013 1.00 0.00 H new ATOM 0 HB2 ASP A 2 1.806 -12.694 0.943 1.00 0.00 H new ATOM 0 HB3 ASP A 2 0.146 -12.342 0.506 1.00 0.00 H new ATOM 432 N LEU A 3 1.218 -9.219 2.695 1.00 0.00 N ATOM 433 CA LEU A 3 0.932 -7.795 2.872 1.00 0.00 C ATOM 434 C LEU A 3 0.017 -7.258 1.767 1.00 0.00 C ATOM 435 O LEU A 3 -0.958 -6.562 2.042 1.00 0.00 O ATOM 436 CB LEU A 3 2.252 -7.014 2.908 1.00 0.00 C ATOM 437 CG LEU A 3 2.139 -5.484 2.902 1.00 0.00 C ATOM 438 CD1 LEU A 3 1.381 -4.978 4.121 1.00 0.00 C ATOM 439 CD2 LEU A 3 3.524 -4.861 2.849 1.00 0.00 C ATOM 0 H LEU A 3 2.213 -9.439 2.656 1.00 0.00 H new ATOM 0 HA LEU A 3 0.403 -7.664 3.816 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.802 -7.313 3.801 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.851 -7.316 2.049 1.00 0.00 H new ATOM 0 HG LEU A 3 1.578 -5.190 2.015 1.00 0.00 H new ATOM 0 HD11 LEU A 3 1.319 -3.890 4.085 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.375 -5.399 4.125 1.00 0.00 H new ATOM 0 HD13 LEU A 3 1.905 -5.282 5.027 1.00 0.00 H new ATOM 0 HD21 LEU A 3 3.434 -3.775 2.845 1.00 0.00 H new ATOM 0 HD22 LEU A 3 4.098 -5.175 3.721 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.035 -5.186 1.943 1.00 0.00 H new ATOM 451 N GLN A 4 0.320 -7.603 0.524 1.00 0.00 N ATOM 452 CA GLN A 4 -0.478 -7.146 -0.609 1.00 0.00 C ATOM 453 C GLN A 4 -1.778 -7.940 -0.684 1.00 0.00 C ATOM 454 O GLN A 4 -2.847 -7.396 -0.967 1.00 0.00 O ATOM 455 CB GLN A 4 0.307 -7.310 -1.914 1.00 0.00 C ATOM 456 CG GLN A 4 1.796 -7.039 -1.769 1.00 0.00 C ATOM 457 CD GLN A 4 2.631 -7.840 -2.747 1.00 0.00 C ATOM 458 OE1 GLN A 4 2.938 -7.376 -3.844 1.00 0.00 O ATOM 459 NE2 GLN A 4 2.995 -9.052 -2.359 1.00 0.00 N ATOM 0 H GLN A 4 1.111 -8.197 0.273 1.00 0.00 H new ATOM 0 HA GLN A 4 -0.710 -6.090 -0.469 1.00 0.00 H new ATOM 0 HB2 GLN A 4 0.166 -8.324 -2.288 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -0.105 -6.634 -2.663 1.00 0.00 H new ATOM 0 HG2 GLN A 4 1.985 -5.976 -1.921 1.00 0.00 H new ATOM 0 HG3 GLN A 4 2.107 -7.276 -0.752 1.00 0.00 H new ATOM 0 HE21 GLN A 4 2.719 -9.398 -1.440 1.00 0.00 H new ATOM 0 HE22 GLN A 4 3.552 -9.640 -2.979 1.00 0.00 H new ATOM 468 N THR A 5 -1.661 -9.229 -0.418 1.00 0.00 N ATOM 469 CA THR A 5 -2.785 -10.149 -0.439 1.00 0.00 C ATOM 470 C THR A 5 -3.852 -9.780 0.597 1.00 0.00 C ATOM 471 O THR A 5 -5.025 -9.606 0.258 1.00 0.00 O ATOM 472 CB THR A 5 -2.288 -11.589 -0.189 1.00 0.00 C ATOM 473 OG1 THR A 5 -1.338 -11.949 -1.201 1.00 0.00 O ATOM 474 CG2 THR A 5 -3.441 -12.583 -0.194 1.00 0.00 C ATOM 0 H THR A 5 -0.774 -9.671 -0.179 1.00 0.00 H new ATOM 0 HA THR A 5 -3.246 -10.081 -1.424 1.00 0.00 H new ATOM 0 HB THR A 5 -1.818 -11.621 0.794 1.00 0.00 H new ATOM 0 HG1 THR A 5 -0.564 -11.350 -1.151 1.00 0.00 H new ATOM 0 HG21 THR A 5 -3.056 -13.587 -0.015 1.00 0.00 H new ATOM 0 HG22 THR A 5 -4.151 -12.321 0.591 1.00 0.00 H new ATOM 0 HG23 THR A 5 -3.943 -12.554 -1.161 1.00 0.00 H new ATOM 482 N LEU A 6 -3.439 -9.621 1.850 1.00 0.00 N ATOM 483 CA LEU A 6 -4.366 -9.292 2.927 1.00 0.00 C ATOM 484 C LEU A 6 -4.855 -7.854 2.814 1.00 0.00 C ATOM 485 O LEU A 6 -5.774 -7.451 3.520 1.00 0.00 O ATOM 486 CB LEU A 6 -3.713 -9.516 4.293 1.00 0.00 C ATOM 487 CG LEU A 6 -4.684 -9.686 5.463 1.00 0.00 C ATOM 488 CD1 LEU A 6 -5.451 -10.994 5.339 1.00 0.00 C ATOM 489 CD2 LEU A 6 -3.934 -9.630 6.785 1.00 0.00 C ATOM 0 H LEU A 6 -2.467 -9.715 2.145 1.00 0.00 H new ATOM 0 HA LEU A 6 -5.226 -9.956 2.834 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -3.082 -10.403 4.234 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -3.057 -8.672 4.506 1.00 0.00 H new ATOM 0 HG LEU A 6 -5.402 -8.866 5.437 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -6.136 -11.095 6.181 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.018 -10.997 4.408 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.750 -11.828 5.339 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.638 -9.752 7.608 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -3.194 -10.430 6.818 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -3.431 -8.667 6.878 1.00 0.00 H new ATOM 501 N CYS A 7 -4.249 -7.082 1.925 1.00 0.00 N ATOM 502 CA CYS A 7 -4.660 -5.699 1.730 1.00 0.00 C ATOM 503 C CYS A 7 -6.046 -5.659 1.095 1.00 0.00 C ATOM 504 O CYS A 7 -6.760 -4.663 1.192 1.00 0.00 O ATOM 505 CB CYS A 7 -3.652 -4.950 0.859 1.00 0.00 C ATOM 506 SG CYS A 7 -3.361 -3.232 1.384 1.00 0.00 S ATOM 0 H CYS A 7 -3.477 -7.386 1.331 1.00 0.00 H new ATOM 0 HA CYS A 7 -4.698 -5.205 2.701 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.705 -5.489 0.871 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.006 -4.950 -0.172 1.00 0.00 H new ATOM 511 N CYS A 8 -6.427 -6.768 0.468 1.00 0.00 N ATOM 512 CA CYS A 8 -7.730 -6.889 -0.172 1.00 0.00 C ATOM 513 C CYS A 8 -8.732 -7.495 0.812 1.00 0.00 C ATOM 514 O CYS A 8 -9.819 -7.928 0.435 1.00 0.00 O ATOM 515 CB CYS A 8 -7.616 -7.759 -1.429 1.00 0.00 C ATOM 516 SG CYS A 8 -8.941 -7.499 -2.657 1.00 0.00 S ATOM 0 H CYS A 8 -5.845 -7.602 0.390 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.082 -5.900 -0.467 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.655 -7.563 -1.904 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.616 -8.807 -1.130 1.00 0.00 H new ATOM 521 N THR A 9 -8.343 -7.533 2.080 1.00 0.00 N ATOM 522 CA THR A 9 -9.187 -8.073 3.134 1.00 0.00 C ATOM 523 C THR A 9 -9.106 -7.185 4.373 1.00 0.00 C ATOM 524 O THR A 9 -10.064 -6.496 4.719 1.00 0.00 O ATOM 525 CB THR A 9 -8.766 -9.509 3.502 1.00 0.00 C ATOM 526 OG1 THR A 9 -8.435 -10.237 2.313 1.00 0.00 O ATOM 527 CG2 THR A 9 -9.877 -10.230 4.250 1.00 0.00 C ATOM 0 H THR A 9 -7.438 -7.192 2.404 1.00 0.00 H new ATOM 0 HA THR A 9 -10.213 -8.097 2.766 1.00 0.00 H new ATOM 0 HB THR A 9 -7.894 -9.452 4.153 1.00 0.00 H new ATOM 0 HG1 THR A 9 -8.166 -11.149 2.552 1.00 0.00 H new ATOM 0 HG21 THR A 9 -9.553 -11.241 4.497 1.00 0.00 H new ATOM 0 HG22 THR A 9 -10.109 -9.689 5.167 1.00 0.00 H new ATOM 0 HG23 THR A 9 -10.767 -10.278 3.622 1.00 0.00 H new ATOM 535 N ASP A 10 -7.944 -7.192 5.018 1.00 0.00 N ATOM 536 CA ASP A 10 -7.717 -6.381 6.207 1.00 0.00 C ATOM 537 C ASP A 10 -7.486 -4.934 5.797 1.00 0.00 C ATOM 538 O ASP A 10 -8.262 -4.044 6.142 1.00 0.00 O ATOM 539 CB ASP A 10 -6.508 -6.910 6.988 1.00 0.00 C ATOM 540 CG ASP A 10 -5.990 -5.928 8.026 1.00 0.00 C ATOM 541 OD1 ASP A 10 -6.804 -5.243 8.680 1.00 0.00 O ATOM 542 OD2 ASP A 10 -4.758 -5.824 8.178 1.00 0.00 O ATOM 0 H ASP A 10 -7.141 -7.754 4.735 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.594 -6.436 6.851 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -6.783 -7.841 7.483 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -5.706 -7.146 6.288 1.00 0.00 H new ATOM 547 N GLY A 11 -6.428 -4.712 5.034 1.00 0.00 N ATOM 548 CA GLY A 11 -6.116 -3.379 4.575 1.00 0.00 C ATOM 549 C GLY A 11 -4.772 -2.895 5.073 1.00 0.00 C ATOM 550 O GLY A 11 -4.308 -3.309 6.135 1.00 0.00 O ATOM 0 H GLY A 11 -5.779 -5.435 4.724 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -6.124 -3.362 3.485 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.893 -2.692 4.910 1.00 0.00 H new ATOM 554 N CYS A 12 -4.157 -2.007 4.313 1.00 0.00 N ATOM 555 CA CYS A 12 -2.859 -1.460 4.667 1.00 0.00 C ATOM 556 C CYS A 12 -2.967 0.040 4.903 1.00 0.00 C ATOM 557 O CYS A 12 -3.699 0.741 4.199 1.00 0.00 O ATOM 558 CB CYS A 12 -1.848 -1.741 3.556 1.00 0.00 C ATOM 559 SG CYS A 12 -1.967 -3.416 2.849 1.00 0.00 S ATOM 0 H CYS A 12 -4.540 -1.646 3.439 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.518 -1.938 5.585 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.988 -1.011 2.759 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.842 -1.595 3.949 1.00 0.00 H new ATOM 564 N SER A 13 -2.268 0.524 5.911 1.00 0.00 N ATOM 565 CA SER A 13 -2.278 1.936 6.240 1.00 0.00 C ATOM 566 C SER A 13 -1.169 2.652 5.474 1.00 0.00 C ATOM 567 O SER A 13 -0.258 2.010 4.954 1.00 0.00 O ATOM 568 CB SER A 13 -2.100 2.113 7.749 1.00 0.00 C ATOM 569 OG SER A 13 -2.527 0.949 8.442 1.00 0.00 O ATOM 0 H SER A 13 -1.681 -0.045 6.521 1.00 0.00 H new ATOM 0 HA SER A 13 -3.233 2.373 5.950 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.053 2.315 7.976 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.672 2.976 8.090 1.00 0.00 H new ATOM 0 HG SER A 13 -1.853 0.245 8.345 1.00 0.00 H new ATOM 575 N MET A 14 -1.248 3.976 5.404 1.00 0.00 N ATOM 576 CA MET A 14 -0.251 4.770 4.687 1.00 0.00 C ATOM 577 C MET A 14 1.143 4.522 5.239 1.00 0.00 C ATOM 578 O MET A 14 2.107 4.373 4.489 1.00 0.00 O ATOM 579 CB MET A 14 -0.588 6.256 4.786 1.00 0.00 C ATOM 580 CG MET A 14 0.168 7.123 3.791 1.00 0.00 C ATOM 581 SD MET A 14 -0.307 8.861 3.878 1.00 0.00 S ATOM 582 CE MET A 14 -1.964 8.801 3.201 1.00 0.00 C ATOM 0 H MET A 14 -1.992 4.525 5.835 1.00 0.00 H new ATOM 0 HA MET A 14 -0.268 4.466 3.640 1.00 0.00 H new ATOM 0 HB2 MET A 14 -1.659 6.388 4.629 1.00 0.00 H new ATOM 0 HB3 MET A 14 -0.369 6.602 5.796 1.00 0.00 H new ATOM 0 HG2 MET A 14 1.238 7.034 3.977 1.00 0.00 H new ATOM 0 HG3 MET A 14 -0.012 6.752 2.782 1.00 0.00 H new ATOM 0 HE1 MET A 14 -2.288 9.809 2.942 1.00 0.00 H new ATOM 0 HE2 MET A 14 -1.969 8.177 2.307 1.00 0.00 H new ATOM 0 HE3 MET A 14 -2.644 8.380 3.941 1.00 0.00 H new ATOM 592 N THR A 15 1.221 4.465 6.553 1.00 0.00 N ATOM 593 CA THR A 15 2.473 4.233 7.258 1.00 0.00 C ATOM 594 C THR A 15 3.097 2.901 6.852 1.00 0.00 C ATOM 595 O THR A 15 4.306 2.805 6.629 1.00 0.00 O ATOM 596 CB THR A 15 2.231 4.230 8.775 1.00 0.00 C ATOM 597 OG1 THR A 15 0.901 3.754 9.042 1.00 0.00 O ATOM 598 CG2 THR A 15 2.404 5.625 9.357 1.00 0.00 C ATOM 0 H THR A 15 0.415 4.578 7.168 1.00 0.00 H new ATOM 0 HA THR A 15 3.158 5.038 6.991 1.00 0.00 H new ATOM 0 HB THR A 15 2.963 3.572 9.244 1.00 0.00 H new ATOM 0 HG1 THR A 15 0.859 2.789 8.875 1.00 0.00 H new ATOM 0 HG21 THR A 15 2.227 5.595 10.432 1.00 0.00 H new ATOM 0 HG22 THR A 15 3.418 5.976 9.166 1.00 0.00 H new ATOM 0 HG23 THR A 15 1.691 6.305 8.891 1.00 0.00 H new ATOM 606 N ASP A 16 2.250 1.886 6.745 1.00 0.00 N ATOM 607 CA ASP A 16 2.678 0.543 6.374 1.00 0.00 C ATOM 608 C ASP A 16 3.306 0.557 4.988 1.00 0.00 C ATOM 609 O ASP A 16 4.286 -0.140 4.728 1.00 0.00 O ATOM 610 CB ASP A 16 1.493 -0.441 6.392 1.00 0.00 C ATOM 611 CG ASP A 16 0.512 -0.218 7.539 1.00 0.00 C ATOM 612 OD1 ASP A 16 0.825 0.545 8.476 1.00 0.00 O ATOM 613 OD2 ASP A 16 -0.599 -0.788 7.487 1.00 0.00 O ATOM 0 H ASP A 16 1.247 1.970 6.913 1.00 0.00 H new ATOM 0 HA ASP A 16 3.416 0.212 7.105 1.00 0.00 H new ATOM 0 HB2 ASP A 16 0.955 -0.361 5.448 1.00 0.00 H new ATOM 0 HB3 ASP A 16 1.881 -1.458 6.453 1.00 0.00 H new ATOM 618 N LEU A 17 2.743 1.372 4.102 1.00 0.00 N ATOM 619 CA LEU A 17 3.250 1.486 2.740 1.00 0.00 C ATOM 620 C LEU A 17 4.595 2.203 2.740 1.00 0.00 C ATOM 621 O LEU A 17 5.486 1.868 1.966 1.00 0.00 O ATOM 622 CB LEU A 17 2.264 2.252 1.850 1.00 0.00 C ATOM 623 CG LEU A 17 0.782 1.984 2.121 1.00 0.00 C ATOM 624 CD1 LEU A 17 -0.088 2.872 1.250 1.00 0.00 C ATOM 625 CD2 LEU A 17 0.446 0.524 1.885 1.00 0.00 C ATOM 0 H LEU A 17 1.936 1.963 4.303 1.00 0.00 H new ATOM 0 HA LEU A 17 3.372 0.479 2.341 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.449 3.320 1.969 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.475 2.006 0.809 1.00 0.00 H new ATOM 0 HG LEU A 17 0.582 2.218 3.167 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.138 2.667 1.457 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.127 3.918 1.467 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.121 2.669 0.200 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.613 0.358 2.084 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.666 0.263 0.850 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.043 -0.099 2.551 1.00 0.00 H new ATOM 637 N SER A 18 4.736 3.191 3.621 1.00 0.00 N ATOM 638 CA SER A 18 5.979 3.945 3.731 1.00 0.00 C ATOM 639 C SER A 18 7.106 3.029 4.198 1.00 0.00 C ATOM 640 O SER A 18 8.267 3.231 3.850 1.00 0.00 O ATOM 641 CB SER A 18 5.806 5.112 4.704 1.00 0.00 C ATOM 642 OG SER A 18 4.579 5.783 4.474 1.00 0.00 O ATOM 0 H SER A 18 4.005 3.487 4.268 1.00 0.00 H new ATOM 0 HA SER A 18 6.236 4.346 2.750 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.837 4.744 5.729 1.00 0.00 H new ATOM 0 HB3 SER A 18 6.635 5.811 4.591 1.00 0.00 H new ATOM 0 HG SER A 18 3.833 5.178 4.671 1.00 0.00 H new ATOM 648 N ALA A 19 6.747 2.011 4.975 1.00 0.00 N ATOM 649 CA ALA A 19 7.719 1.045 5.467 1.00 0.00 C ATOM 650 C ALA A 19 8.199 0.166 4.318 1.00 0.00 C ATOM 651 O ALA A 19 9.277 -0.423 4.373 1.00 0.00 O ATOM 652 CB ALA A 19 7.115 0.198 6.577 1.00 0.00 C ATOM 0 H ALA A 19 5.789 1.835 5.277 1.00 0.00 H new ATOM 0 HA ALA A 19 8.574 1.581 5.880 1.00 0.00 H new ATOM 0 HB1 ALA A 19 7.856 -0.518 6.932 1.00 0.00 H new ATOM 0 HB2 ALA A 19 6.809 0.843 7.401 1.00 0.00 H new ATOM 0 HB3 ALA A 19 6.247 -0.338 6.194 1.00 0.00 H new ATOM 658 N LEU A 20 7.378 0.088 3.277 1.00 0.00 N ATOM 659 CA LEU A 20 7.701 -0.692 2.093 1.00 0.00 C ATOM 660 C LEU A 20 8.488 0.173 1.116 1.00 0.00 C ATOM 661 O LEU A 20 9.149 -0.326 0.204 1.00 0.00 O ATOM 662 CB LEU A 20 6.417 -1.196 1.429 1.00 0.00 C ATOM 663 CG LEU A 20 6.555 -2.500 0.647 1.00 0.00 C ATOM 664 CD1 LEU A 20 6.729 -3.669 1.600 1.00 0.00 C ATOM 665 CD2 LEU A 20 5.346 -2.716 -0.250 1.00 0.00 C ATOM 0 H LEU A 20 6.476 0.561 3.232 1.00 0.00 H new ATOM 0 HA LEU A 20 8.305 -1.552 2.382 1.00 0.00 H new ATOM 0 HB2 LEU A 20 5.658 -1.332 2.200 1.00 0.00 H new ATOM 0 HB3 LEU A 20 6.050 -0.424 0.753 1.00 0.00 H new ATOM 0 HG LEU A 20 7.441 -2.433 0.015 1.00 0.00 H new ATOM 0 HD11 LEU A 20 6.826 -4.592 1.029 1.00 0.00 H new ATOM 0 HD12 LEU A 20 7.626 -3.518 2.201 1.00 0.00 H new ATOM 0 HD13 LEU A 20 5.860 -3.737 2.255 1.00 0.00 H new ATOM 0 HD21 LEU A 20 5.463 -3.650 -0.799 1.00 0.00 H new ATOM 0 HD22 LEU A 20 4.444 -2.764 0.360 1.00 0.00 H new ATOM 0 HD23 LEU A 20 5.263 -1.889 -0.955 1.00 0.00 H new ATOM 677 N CYS A 21 8.414 1.479 1.333 1.00 0.00 N ATOM 678 CA CYS A 21 9.099 2.451 0.497 1.00 0.00 C ATOM 679 C CYS A 21 10.554 2.611 0.934 1.00 0.00 C ATOM 680 O CYS A 21 10.965 3.677 1.392 1.00 0.00 O ATOM 681 CB CYS A 21 8.372 3.798 0.570 1.00 0.00 C ATOM 682 SG CYS A 21 6.883 3.904 -0.476 1.00 0.00 S ATOM 0 H CYS A 21 7.877 1.893 2.095 1.00 0.00 H new ATOM 0 HA CYS A 21 9.091 2.094 -0.533 1.00 0.00 H new ATOM 0 HB2 CYS A 21 8.089 3.989 1.605 1.00 0.00 H new ATOM 0 HB3 CYS A 21 9.064 4.588 0.278 1.00 0.00 H new HETATM 687 N NH2 A 22 11.333 1.549 0.791 1.00 0.00 N TER 690 NH2 A 22