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 95:sc= 2.05 USER MOD Set 1.2: A 15 THR OG1 : rot -150:sc= -0.309 USER MOD Set 1.3: B 1 LYS NZ :NH3+ 166:sc= 1.65 (180deg=1.13) USER MOD Set 1.4: B 3 SER OG : rot -43:sc= 0.64 USER MOD Single : A 1 PCA N :NH3+ 180:sc= -0.156 (180deg=-0.156) USER MOD Single : A 4 GLN : amide:sc= -2.5! C(o=-2.5!,f=-5.6!) USER MOD Single : A 5 THR OG1 : rot 50:sc= 0.47 USER MOD Single : A 9 THR OG1 : rot 167:sc= 0.685 USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 78:sc= 1.31 USER MOD Single : B 1 LYS N :NH3+ -111:sc= 0.123 (180deg=-0.131) USER MOD Single : B 11 TYR OH : rot 180:sc= -0.122 USER MOD Single : B 14 THR OG1 : rot 73:sc= 0.567 USER MOD Single : B 17 TYR OH : rot 180:sc= 0 USER MOD Single : B 21 SER OG : rot 62:sc= 1.24 USER MOD Single : B 22 SER OG : rot -139:sc= 0.059 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS B 1 -6.011 1.517 13.026 1.00 0.00 N ATOM 2 CA LYS B 1 -5.037 1.898 12.015 1.00 0.00 C ATOM 3 C LYS B 1 -5.740 2.362 10.745 1.00 0.00 C ATOM 4 O LYS B 1 -6.939 2.142 10.571 1.00 0.00 O ATOM 5 CB LYS B 1 -4.108 0.723 11.693 1.00 0.00 C ATOM 6 CG LYS B 1 -3.123 0.390 12.804 1.00 0.00 C ATOM 7 CD LYS B 1 -1.958 1.371 12.844 1.00 0.00 C ATOM 8 CE LYS B 1 -0.763 0.868 12.044 1.00 0.00 C ATOM 9 NZ LYS B 1 -0.983 0.967 10.578 1.00 0.00 N ATOM 0 H1 LYS B 1 -5.989 2.205 13.806 1.00 0.00 H new ATOM 0 H2 LYS B 1 -6.961 1.502 12.604 1.00 0.00 H new ATOM 0 H3 LYS B 1 -5.780 0.571 13.392 1.00 0.00 H new ATOM 0 HA LYS B 1 -4.441 2.721 12.411 1.00 0.00 H new ATOM 0 HB2 LYS B 1 -4.714 -0.158 11.482 1.00 0.00 H new ATOM 0 HB3 LYS B 1 -3.551 0.952 10.784 1.00 0.00 H new ATOM 0 HG2 LYS B 1 -3.640 0.402 13.763 1.00 0.00 H new ATOM 0 HG3 LYS B 1 -2.742 -0.621 12.660 1.00 0.00 H new ATOM 0 HD2 LYS B 1 -2.281 2.334 12.448 1.00 0.00 H new ATOM 0 HD3 LYS B 1 -1.658 1.536 13.879 1.00 0.00 H new ATOM 0 HE2 LYS B 1 0.122 1.444 12.316 1.00 0.00 H new ATOM 0 HE3 LYS B 1 -0.562 -0.170 12.310 1.00 0.00 H new ATOM 0 HZ1 LYS B 1 -0.077 0.843 10.082 1.00 0.00 H new ATOM 0 HZ2 LYS B 1 -1.648 0.226 10.276 1.00 0.00 H new ATOM 0 HZ3 LYS B 1 -1.378 1.901 10.349 1.00 0.00 H new ATOM 23 N GLU B 2 -4.985 2.996 9.865 1.00 0.00 N ATOM 24 CA GLU B 2 -5.511 3.491 8.599 1.00 0.00 C ATOM 25 C GLU B 2 -5.427 2.399 7.544 1.00 0.00 C ATOM 26 O GLU B 2 -4.790 2.562 6.503 1.00 0.00 O ATOM 27 CB GLU B 2 -4.742 4.732 8.130 1.00 0.00 C ATOM 28 CG GLU B 2 -3.553 5.119 9.008 1.00 0.00 C ATOM 29 CD GLU B 2 -2.421 4.107 8.963 1.00 0.00 C ATOM 30 OE1 GLU B 2 -1.632 4.123 7.999 1.00 0.00 O ATOM 31 OE2 GLU B 2 -2.316 3.284 9.900 1.00 0.00 O ATOM 0 H GLU B 2 -3.992 3.183 10.005 1.00 0.00 H new ATOM 0 HA GLU B 2 -6.553 3.773 8.748 1.00 0.00 H new ATOM 0 HB2 GLU B 2 -4.385 4.559 7.115 1.00 0.00 H new ATOM 0 HB3 GLU B 2 -5.432 5.574 8.085 1.00 0.00 H new ATOM 0 HG2 GLU B 2 -3.176 6.091 8.690 1.00 0.00 H new ATOM 0 HG3 GLU B 2 -3.891 5.230 10.038 1.00 0.00 H new ATOM 38 N SER B 3 -6.074 1.290 7.832 1.00 0.00 N ATOM 39 CA SER B 3 -6.068 0.139 6.948 1.00 0.00 C ATOM 40 C SER B 3 -7.107 0.265 5.836 1.00 0.00 C ATOM 41 O SER B 3 -8.309 0.348 6.089 1.00 0.00 O ATOM 42 CB SER B 3 -6.305 -1.130 7.764 1.00 0.00 C ATOM 43 OG SER B 3 -5.470 -1.148 8.912 1.00 0.00 O ATOM 0 H SER B 3 -6.619 1.159 8.684 1.00 0.00 H new ATOM 0 HA SER B 3 -5.092 0.087 6.465 1.00 0.00 H new ATOM 0 HB2 SER B 3 -7.351 -1.184 8.067 1.00 0.00 H new ATOM 0 HB3 SER B 3 -6.106 -2.007 7.149 1.00 0.00 H new ATOM 0 HG SER B 3 -4.567 -0.860 8.664 1.00 0.00 H new ATOM 49 N VAL B 4 -6.620 0.286 4.604 1.00 0.00 N ATOM 50 CA VAL B 4 -7.470 0.380 3.429 1.00 0.00 C ATOM 51 C VAL B 4 -7.399 -0.941 2.672 1.00 0.00 C ATOM 52 O VAL B 4 -6.479 -1.728 2.890 1.00 0.00 O ATOM 53 CB VAL B 4 -7.035 1.540 2.500 1.00 0.00 C ATOM 54 CG1 VAL B 4 -8.167 1.948 1.568 1.00 0.00 C ATOM 55 CG2 VAL B 4 -6.557 2.736 3.313 1.00 0.00 C ATOM 0 H VAL B 4 -5.623 0.238 4.392 1.00 0.00 H new ATOM 0 HA VAL B 4 -8.491 0.584 3.751 1.00 0.00 H new ATOM 0 HB VAL B 4 -6.204 1.184 1.891 1.00 0.00 H new ATOM 0 HG11 VAL B 4 -7.834 2.764 0.927 1.00 0.00 H new ATOM 0 HG12 VAL B 4 -8.455 1.097 0.951 1.00 0.00 H new ATOM 0 HG13 VAL B 4 -9.023 2.276 2.157 1.00 0.00 H new ATOM 0 HG21 VAL B 4 -6.257 3.538 2.638 1.00 0.00 H new ATOM 0 HG22 VAL B 4 -7.365 3.086 3.955 1.00 0.00 H new ATOM 0 HG23 VAL B 4 -5.706 2.442 3.928 1.00 0.00 H new ATOM 65 N ARG B 5 -8.359 -1.202 1.802 1.00 0.00 N ATOM 66 CA ARG B 5 -8.363 -2.448 1.052 1.00 0.00 C ATOM 67 C ARG B 5 -7.955 -2.237 -0.399 1.00 0.00 C ATOM 68 O ARG B 5 -8.769 -1.859 -1.242 1.00 0.00 O ATOM 69 CB ARG B 5 -9.729 -3.132 1.141 1.00 0.00 C ATOM 70 CG ARG B 5 -9.862 -4.000 2.380 1.00 0.00 C ATOM 71 CD ARG B 5 -11.249 -4.603 2.522 1.00 0.00 C ATOM 72 NE ARG B 5 -11.373 -5.348 3.776 1.00 0.00 N ATOM 73 CZ ARG B 5 -11.743 -6.625 3.865 1.00 0.00 C ATOM 74 NH1 ARG B 5 -12.085 -7.303 2.775 1.00 0.00 N ATOM 75 NH2 ARG B 5 -11.747 -7.231 5.049 1.00 0.00 N ATOM 0 H ARG B 5 -9.138 -0.576 1.598 1.00 0.00 H new ATOM 0 HA ARG B 5 -7.620 -3.104 1.506 1.00 0.00 H new ATOM 0 HB2 ARG B 5 -10.512 -2.374 1.146 1.00 0.00 H new ATOM 0 HB3 ARG B 5 -9.884 -3.745 0.253 1.00 0.00 H new ATOM 0 HG2 ARG B 5 -9.124 -4.801 2.340 1.00 0.00 H new ATOM 0 HG3 ARG B 5 -9.637 -3.403 3.264 1.00 0.00 H new ATOM 0 HD2 ARG B 5 -11.998 -3.812 2.490 1.00 0.00 H new ATOM 0 HD3 ARG B 5 -11.449 -5.266 1.680 1.00 0.00 H new ATOM 0 HE ARG B 5 -11.161 -4.855 4.643 1.00 0.00 H new ATOM 0 HH11 ARG B 5 -12.065 -6.846 1.863 1.00 0.00 H new ATOM 0 HH12 ARG B 5 -12.367 -8.280 2.850 1.00 0.00 H new ATOM 0 HH21 ARG B 5 -11.467 -6.718 5.885 1.00 0.00 H new ATOM 0 HH22 ARG B 5 -12.030 -8.208 5.121 1.00 0.00 H new ATOM 89 N LEU B 6 -6.678 -2.469 -0.670 1.00 0.00 N ATOM 90 CA LEU B 6 -6.128 -2.334 -2.011 1.00 0.00 C ATOM 91 C LEU B 6 -5.805 -3.722 -2.557 1.00 0.00 C ATOM 92 O LEU B 6 -5.053 -4.477 -1.942 1.00 0.00 O ATOM 93 CB LEU B 6 -4.859 -1.469 -2.002 1.00 0.00 C ATOM 94 CG LEU B 6 -5.033 0.007 -1.608 1.00 0.00 C ATOM 95 CD1 LEU B 6 -6.353 0.567 -2.119 1.00 0.00 C ATOM 96 CD2 LEU B 6 -4.921 0.179 -0.101 1.00 0.00 C ATOM 0 H LEU B 6 -5.996 -2.755 0.032 1.00 0.00 H new ATOM 0 HA LEU B 6 -6.865 -1.844 -2.647 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -4.143 -1.922 -1.316 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -4.415 -1.506 -2.997 1.00 0.00 H new ATOM 0 HG LEU B 6 -4.229 0.573 -2.079 1.00 0.00 H new ATOM 0 HD11 LEU B 6 -6.444 1.612 -1.823 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -6.383 0.494 -3.206 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -7.179 -0.003 -1.694 1.00 0.00 H new ATOM 0 HD21 LEU B 6 -5.047 1.231 0.156 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -5.695 -0.410 0.391 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -3.940 -0.161 0.232 1.00 0.00 H new ATOM 108 N CYS B 7 -6.366 -4.061 -3.705 1.00 0.00 N ATOM 109 CA CYS B 7 -6.146 -5.379 -4.287 1.00 0.00 C ATOM 110 C CYS B 7 -5.180 -5.341 -5.469 1.00 0.00 C ATOM 111 O CYS B 7 -5.454 -4.700 -6.484 1.00 0.00 O ATOM 112 CB CYS B 7 -7.484 -5.981 -4.721 1.00 0.00 C ATOM 113 SG CYS B 7 -8.796 -5.845 -3.463 1.00 0.00 S ATOM 0 H CYS B 7 -6.973 -3.449 -4.251 1.00 0.00 H new ATOM 0 HA CYS B 7 -5.688 -6.003 -3.520 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -7.816 -5.485 -5.633 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -7.336 -7.033 -4.966 1.00 0.00 H new ATOM 118 N GLY B 8 -4.046 -6.030 -5.307 1.00 0.00 N ATOM 119 CA GLY B 8 -3.031 -6.128 -6.353 1.00 0.00 C ATOM 120 C GLY B 8 -2.625 -4.802 -6.949 1.00 0.00 C ATOM 121 O GLY B 8 -1.845 -4.064 -6.351 1.00 0.00 O ATOM 0 H GLY B 8 -3.809 -6.532 -4.451 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -2.147 -6.614 -5.941 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -3.407 -6.771 -7.149 1.00 0.00 H new ATOM 125 N LEU B 9 -3.165 -4.507 -8.128 1.00 0.00 N ATOM 126 CA LEU B 9 -2.865 -3.273 -8.846 1.00 0.00 C ATOM 127 C LEU B 9 -3.036 -2.054 -7.947 1.00 0.00 C ATOM 128 O LEU B 9 -2.213 -1.142 -7.968 1.00 0.00 O ATOM 129 CB LEU B 9 -3.772 -3.150 -10.074 1.00 0.00 C ATOM 130 CG LEU B 9 -3.520 -1.924 -10.956 1.00 0.00 C ATOM 131 CD1 LEU B 9 -2.149 -2.003 -11.611 1.00 0.00 C ATOM 132 CD2 LEU B 9 -4.610 -1.794 -12.009 1.00 0.00 C ATOM 0 H LEU B 9 -3.823 -5.117 -8.612 1.00 0.00 H new ATOM 0 HA LEU B 9 -1.824 -3.312 -9.167 1.00 0.00 H new ATOM 0 HB2 LEU B 9 -3.653 -4.046 -10.684 1.00 0.00 H new ATOM 0 HB3 LEU B 9 -4.809 -3.128 -9.738 1.00 0.00 H new ATOM 0 HG LEU B 9 -3.543 -1.037 -10.324 1.00 0.00 H new ATOM 0 HD11 LEU B 9 -1.992 -1.122 -12.233 1.00 0.00 H new ATOM 0 HD12 LEU B 9 -1.379 -2.045 -10.840 1.00 0.00 H new ATOM 0 HD13 LEU B 9 -2.092 -2.899 -12.230 1.00 0.00 H new ATOM 0 HD21 LEU B 9 -4.416 -0.918 -12.627 1.00 0.00 H new ATOM 0 HD22 LEU B 9 -4.619 -2.686 -12.636 1.00 0.00 H new ATOM 0 HD23 LEU B 9 -5.578 -1.685 -11.519 1.00 0.00 H new ATOM 144 N GLU B 10 -4.089 -2.060 -7.142 1.00 0.00 N ATOM 145 CA GLU B 10 -4.362 -0.950 -6.241 1.00 0.00 C ATOM 146 C GLU B 10 -3.319 -0.881 -5.133 1.00 0.00 C ATOM 147 O GLU B 10 -2.888 0.203 -4.741 1.00 0.00 O ATOM 148 CB GLU B 10 -5.770 -1.075 -5.661 1.00 0.00 C ATOM 149 CG GLU B 10 -6.854 -1.099 -6.728 1.00 0.00 C ATOM 150 CD GLU B 10 -6.662 -0.015 -7.773 1.00 0.00 C ATOM 151 OE1 GLU B 10 -5.821 -0.195 -8.678 1.00 0.00 O ATOM 152 OE2 GLU B 10 -7.335 1.029 -7.685 1.00 0.00 O ATOM 0 H GLU B 10 -4.767 -2.820 -7.094 1.00 0.00 H new ATOM 0 HA GLU B 10 -4.305 -0.021 -6.808 1.00 0.00 H new ATOM 0 HB2 GLU B 10 -5.832 -1.987 -5.067 1.00 0.00 H new ATOM 0 HB3 GLU B 10 -5.953 -0.241 -4.984 1.00 0.00 H new ATOM 0 HG2 GLU B 10 -6.858 -2.074 -7.216 1.00 0.00 H new ATOM 0 HG3 GLU B 10 -7.828 -0.975 -6.255 1.00 0.00 H new ATOM 159 N TYR B 11 -2.900 -2.042 -4.641 1.00 0.00 N ATOM 160 CA TYR B 11 -1.886 -2.101 -3.597 1.00 0.00 C ATOM 161 C TYR B 11 -0.577 -1.568 -4.155 1.00 0.00 C ATOM 162 O TYR B 11 0.056 -0.690 -3.571 1.00 0.00 O ATOM 163 CB TYR B 11 -1.707 -3.541 -3.097 1.00 0.00 C ATOM 164 CG TYR B 11 -0.573 -3.716 -2.105 1.00 0.00 C ATOM 165 CD1 TYR B 11 -0.788 -3.567 -0.742 1.00 0.00 C ATOM 166 CD2 TYR B 11 0.711 -4.035 -2.535 1.00 0.00 C ATOM 167 CE1 TYR B 11 0.243 -3.728 0.165 1.00 0.00 C ATOM 168 CE2 TYR B 11 1.746 -4.199 -1.634 1.00 0.00 C ATOM 169 CZ TYR B 11 1.507 -4.044 -0.286 1.00 0.00 C ATOM 170 OH TYR B 11 2.536 -4.204 0.614 1.00 0.00 O ATOM 0 H TYR B 11 -3.246 -2.951 -4.948 1.00 0.00 H new ATOM 0 HA TYR B 11 -2.201 -1.490 -2.751 1.00 0.00 H new ATOM 0 HB2 TYR B 11 -2.636 -3.871 -2.632 1.00 0.00 H new ATOM 0 HB3 TYR B 11 -1.530 -4.192 -3.953 1.00 0.00 H new ATOM 0 HD1 TYR B 11 -1.777 -3.321 -0.384 1.00 0.00 H new ATOM 0 HD2 TYR B 11 0.902 -4.157 -3.591 1.00 0.00 H new ATOM 0 HE1 TYR B 11 0.059 -3.607 1.222 1.00 0.00 H new ATOM 0 HE2 TYR B 11 2.737 -4.447 -1.985 1.00 0.00 H new ATOM 0 HH TYR B 11 3.360 -4.426 0.132 1.00 0.00 H new ATOM 180 N ILE B 12 -0.201 -2.101 -5.311 1.00 0.00 N ATOM 181 CA ILE B 12 1.014 -1.698 -5.999 1.00 0.00 C ATOM 182 C ILE B 12 0.981 -0.201 -6.298 1.00 0.00 C ATOM 183 O ILE B 12 1.966 0.508 -6.085 1.00 0.00 O ATOM 184 CB ILE B 12 1.180 -2.491 -7.314 1.00 0.00 C ATOM 185 CG1 ILE B 12 1.281 -3.990 -7.021 1.00 0.00 C ATOM 186 CG2 ILE B 12 2.404 -2.020 -8.084 1.00 0.00 C ATOM 187 CD1 ILE B 12 1.004 -4.859 -8.228 1.00 0.00 C ATOM 0 H ILE B 12 -0.731 -2.825 -5.796 1.00 0.00 H new ATOM 0 HA ILE B 12 1.863 -1.913 -5.350 1.00 0.00 H new ATOM 0 HB ILE B 12 0.300 -2.311 -7.932 1.00 0.00 H new ATOM 0 HG12 ILE B 12 2.279 -4.212 -6.644 1.00 0.00 H new ATOM 0 HG13 ILE B 12 0.577 -4.246 -6.229 1.00 0.00 H new ATOM 0 HG21 ILE B 12 2.498 -2.595 -9.005 1.00 0.00 H new ATOM 0 HG22 ILE B 12 2.297 -0.962 -8.325 1.00 0.00 H new ATOM 0 HG23 ILE B 12 3.296 -2.165 -7.474 1.00 0.00 H new ATOM 0 HD11 ILE B 12 1.093 -5.909 -7.949 1.00 0.00 H new ATOM 0 HD12 ILE B 12 -0.005 -4.665 -8.593 1.00 0.00 H new ATOM 0 HD13 ILE B 12 1.724 -4.631 -9.014 1.00 0.00 H new ATOM 199 N ARG B 13 -0.173 0.269 -6.767 1.00 0.00 N ATOM 200 CA ARG B 13 -0.367 1.678 -7.093 1.00 0.00 C ATOM 201 C ARG B 13 -0.153 2.555 -5.865 1.00 0.00 C ATOM 202 O ARG B 13 0.434 3.632 -5.953 1.00 0.00 O ATOM 203 CB ARG B 13 -1.774 1.904 -7.654 1.00 0.00 C ATOM 204 CG ARG B 13 -1.789 2.448 -9.073 1.00 0.00 C ATOM 205 CD ARG B 13 -2.711 1.640 -9.979 1.00 0.00 C ATOM 206 NE ARG B 13 -4.113 1.706 -9.559 1.00 0.00 N ATOM 207 CZ ARG B 13 -4.929 2.730 -9.813 1.00 0.00 C ATOM 208 NH1 ARG B 13 -4.493 3.781 -10.503 1.00 0.00 N ATOM 209 NH2 ARG B 13 -6.183 2.701 -9.382 1.00 0.00 N ATOM 0 H ARG B 13 -0.995 -0.313 -6.931 1.00 0.00 H new ATOM 0 HA ARG B 13 0.369 1.955 -7.848 1.00 0.00 H new ATOM 0 HB2 ARG B 13 -2.320 0.961 -7.631 1.00 0.00 H new ATOM 0 HB3 ARG B 13 -2.307 2.597 -7.004 1.00 0.00 H new ATOM 0 HG2 ARG B 13 -2.113 3.489 -9.060 1.00 0.00 H new ATOM 0 HG3 ARG B 13 -0.777 2.434 -9.478 1.00 0.00 H new ATOM 0 HD2 ARG B 13 -2.624 2.008 -11.001 1.00 0.00 H new ATOM 0 HD3 ARG B 13 -2.386 0.599 -9.987 1.00 0.00 H new ATOM 0 HE ARG B 13 -4.491 0.915 -9.037 1.00 0.00 H new ATOM 0 HH11 ARG B 13 -3.531 3.806 -10.840 1.00 0.00 H new ATOM 0 HH12 ARG B 13 -5.121 4.562 -10.695 1.00 0.00 H new ATOM 0 HH21 ARG B 13 -6.523 1.896 -8.856 1.00 0.00 H new ATOM 0 HH22 ARG B 13 -6.807 3.484 -9.576 1.00 0.00 H new ATOM 223 N THR B 14 -0.627 2.086 -4.721 1.00 0.00 N ATOM 224 CA THR B 14 -0.480 2.826 -3.480 1.00 0.00 C ATOM 225 C THR B 14 0.981 2.841 -3.027 1.00 0.00 C ATOM 226 O THR B 14 1.498 3.878 -2.612 1.00 0.00 O ATOM 227 CB THR B 14 -1.370 2.232 -2.369 1.00 0.00 C ATOM 228 OG1 THR B 14 -2.718 2.110 -2.842 1.00 0.00 O ATOM 229 CG2 THR B 14 -1.352 3.108 -1.124 1.00 0.00 C ATOM 0 H THR B 14 -1.117 1.196 -4.628 1.00 0.00 H new ATOM 0 HA THR B 14 -0.801 3.851 -3.668 1.00 0.00 H new ATOM 0 HB THR B 14 -0.976 1.250 -2.108 1.00 0.00 H new ATOM 0 HG1 THR B 14 -2.774 1.372 -3.485 1.00 0.00 H new ATOM 0 HG21 THR B 14 -1.988 2.665 -0.358 1.00 0.00 H new ATOM 0 HG22 THR B 14 -0.332 3.186 -0.748 1.00 0.00 H new ATOM 0 HG23 THR B 14 -1.723 4.102 -1.373 1.00 0.00 H new ATOM 237 N VAL B 15 1.649 1.695 -3.137 1.00 0.00 N ATOM 238 CA VAL B 15 3.049 1.582 -2.734 1.00 0.00 C ATOM 239 C VAL B 15 3.935 2.518 -3.552 1.00 0.00 C ATOM 240 O VAL B 15 4.675 3.326 -2.992 1.00 0.00 O ATOM 241 CB VAL B 15 3.574 0.135 -2.872 1.00 0.00 C ATOM 242 CG1 VAL B 15 5.046 0.051 -2.488 1.00 0.00 C ATOM 243 CG2 VAL B 15 2.754 -0.814 -2.017 1.00 0.00 C ATOM 0 H VAL B 15 1.244 0.832 -3.501 1.00 0.00 H new ATOM 0 HA VAL B 15 3.093 1.869 -1.683 1.00 0.00 H new ATOM 0 HB VAL B 15 3.474 -0.161 -3.916 1.00 0.00 H new ATOM 0 HG11 VAL B 15 5.391 -0.977 -2.594 1.00 0.00 H new ATOM 0 HG12 VAL B 15 5.630 0.699 -3.142 1.00 0.00 H new ATOM 0 HG13 VAL B 15 5.171 0.371 -1.454 1.00 0.00 H new ATOM 0 HG21 VAL B 15 3.139 -1.828 -2.127 1.00 0.00 H new ATOM 0 HG22 VAL B 15 2.821 -0.512 -0.972 1.00 0.00 H new ATOM 0 HG23 VAL B 15 1.712 -0.784 -2.337 1.00 0.00 H new ATOM 253 N ILE B 16 3.838 2.431 -4.876 1.00 0.00 N ATOM 254 CA ILE B 16 4.650 3.273 -5.750 1.00 0.00 C ATOM 255 C ILE B 16 4.344 4.753 -5.524 1.00 0.00 C ATOM 256 O ILE B 16 5.225 5.603 -5.657 1.00 0.00 O ATOM 257 CB ILE B 16 4.468 2.919 -7.244 1.00 0.00 C ATOM 258 CG1 ILE B 16 3.003 3.059 -7.669 1.00 0.00 C ATOM 259 CG2 ILE B 16 4.974 1.507 -7.513 1.00 0.00 C ATOM 260 CD1 ILE B 16 2.749 2.712 -9.122 1.00 0.00 C ATOM 0 H ILE B 16 3.211 1.792 -5.364 1.00 0.00 H new ATOM 0 HA ILE B 16 5.690 3.079 -5.488 1.00 0.00 H new ATOM 0 HB ILE B 16 5.054 3.621 -7.837 1.00 0.00 H new ATOM 0 HG12 ILE B 16 2.389 2.415 -7.039 1.00 0.00 H new ATOM 0 HG13 ILE B 16 2.679 4.084 -7.488 1.00 0.00 H new ATOM 0 HG21 ILE B 16 4.841 1.268 -8.568 1.00 0.00 H new ATOM 0 HG22 ILE B 16 6.032 1.445 -7.257 1.00 0.00 H new ATOM 0 HG23 ILE B 16 4.412 0.797 -6.906 1.00 0.00 H new ATOM 0 HD11 ILE B 16 1.689 2.836 -9.346 1.00 0.00 H new ATOM 0 HD12 ILE B 16 3.334 3.373 -9.762 1.00 0.00 H new ATOM 0 HD13 ILE B 16 3.040 1.678 -9.305 1.00 0.00 H new ATOM 272 N TYR B 17 3.101 5.053 -5.158 1.00 0.00 N ATOM 273 CA TYR B 17 2.694 6.425 -4.897 1.00 0.00 C ATOM 274 C TYR B 17 3.382 6.943 -3.637 1.00 0.00 C ATOM 275 O TYR B 17 3.935 8.044 -3.626 1.00 0.00 O ATOM 276 CB TYR B 17 1.173 6.514 -4.744 1.00 0.00 C ATOM 277 CG TYR B 17 0.638 7.928 -4.775 1.00 0.00 C ATOM 278 CD1 TYR B 17 0.490 8.607 -5.978 1.00 0.00 C ATOM 279 CD2 TYR B 17 0.278 8.583 -3.603 1.00 0.00 C ATOM 280 CE1 TYR B 17 0.000 9.898 -6.013 1.00 0.00 C ATOM 281 CE2 TYR B 17 -0.213 9.875 -3.630 1.00 0.00 C ATOM 282 CZ TYR B 17 -0.350 10.528 -4.837 1.00 0.00 C ATOM 283 OH TYR B 17 -0.838 11.813 -4.869 1.00 0.00 O ATOM 0 H TYR B 17 2.360 4.363 -5.036 1.00 0.00 H new ATOM 0 HA TYR B 17 2.992 7.044 -5.743 1.00 0.00 H new ATOM 0 HB2 TYR B 17 0.703 5.940 -5.542 1.00 0.00 H new ATOM 0 HB3 TYR B 17 0.884 6.047 -3.803 1.00 0.00 H new ATOM 0 HD1 TYR B 17 0.763 8.117 -6.901 1.00 0.00 H new ATOM 0 HD2 TYR B 17 0.384 8.074 -2.656 1.00 0.00 H new ATOM 0 HE1 TYR B 17 -0.109 10.412 -6.957 1.00 0.00 H new ATOM 0 HE2 TYR B 17 -0.488 10.370 -2.711 1.00 0.00 H new ATOM 0 HH TYR B 17 -1.038 12.110 -3.957 1.00 0.00 H new ATOM 293 N ILE B 18 3.356 6.134 -2.583 1.00 0.00 N ATOM 294 CA ILE B 18 3.985 6.502 -1.320 1.00 0.00 C ATOM 295 C ILE B 18 5.495 6.616 -1.497 1.00 0.00 C ATOM 296 O ILE B 18 6.112 7.576 -1.041 1.00 0.00 O ATOM 297 CB ILE B 18 3.672 5.479 -0.204 1.00 0.00 C ATOM 298 CG1 ILE B 18 2.161 5.388 0.028 1.00 0.00 C ATOM 299 CG2 ILE B 18 4.383 5.861 1.088 1.00 0.00 C ATOM 300 CD1 ILE B 18 1.754 4.248 0.938 1.00 0.00 C ATOM 0 H ILE B 18 2.906 5.219 -2.579 1.00 0.00 H new ATOM 0 HA ILE B 18 3.575 7.467 -1.021 1.00 0.00 H new ATOM 0 HB ILE B 18 4.036 4.502 -0.522 1.00 0.00 H new ATOM 0 HG12 ILE B 18 1.811 6.327 0.457 1.00 0.00 H new ATOM 0 HG13 ILE B 18 1.661 5.271 -0.933 1.00 0.00 H new ATOM 0 HG21 ILE B 18 4.150 5.129 1.861 1.00 0.00 H new ATOM 0 HG22 ILE B 18 5.460 5.880 0.919 1.00 0.00 H new ATOM 0 HG23 ILE B 18 4.048 6.847 1.409 1.00 0.00 H new ATOM 0 HD11 ILE B 18 0.670 4.246 1.056 1.00 0.00 H new ATOM 0 HD12 ILE B 18 2.073 3.302 0.501 1.00 0.00 H new ATOM 0 HD13 ILE B 18 2.225 4.375 1.913 1.00 0.00 H new ATOM 312 N CYS B 19 6.077 5.640 -2.186 1.00 0.00 N ATOM 313 CA CYS B 19 7.513 5.627 -2.439 1.00 0.00 C ATOM 314 C CYS B 19 7.939 6.876 -3.206 1.00 0.00 C ATOM 315 O CYS B 19 9.004 7.441 -2.951 1.00 0.00 O ATOM 316 CB CYS B 19 7.909 4.365 -3.210 1.00 0.00 C ATOM 317 SG CYS B 19 8.232 2.906 -2.159 1.00 0.00 S ATOM 0 H CYS B 19 5.574 4.845 -2.580 1.00 0.00 H new ATOM 0 HA CYS B 19 8.029 5.624 -1.479 1.00 0.00 H new ATOM 0 HB2 CYS B 19 7.114 4.121 -3.915 1.00 0.00 H new ATOM 0 HB3 CYS B 19 8.802 4.579 -3.798 1.00 0.00 H new ATOM 322 N ALA B 20 7.100 7.313 -4.140 1.00 0.00 N ATOM 323 CA ALA B 20 7.393 8.507 -4.917 1.00 0.00 C ATOM 324 C ALA B 20 7.260 9.747 -4.045 1.00 0.00 C ATOM 325 O ALA B 20 8.007 10.708 -4.204 1.00 0.00 O ATOM 326 CB ALA B 20 6.474 8.608 -6.125 1.00 0.00 C ATOM 0 H ALA B 20 6.217 6.859 -4.375 1.00 0.00 H new ATOM 0 HA ALA B 20 8.420 8.438 -5.277 1.00 0.00 H new ATOM 0 HB1 ALA B 20 6.713 9.509 -6.690 1.00 0.00 H new ATOM 0 HB2 ALA B 20 6.612 7.734 -6.761 1.00 0.00 H new ATOM 0 HB3 ALA B 20 5.437 8.654 -5.791 1.00 0.00 H new ATOM 332 N SER B 21 6.318 9.706 -3.110 1.00 0.00 N ATOM 333 CA SER B 21 6.082 10.824 -2.205 1.00 0.00 C ATOM 334 C SER B 21 7.329 11.124 -1.375 1.00 0.00 C ATOM 335 O SER B 21 7.654 12.285 -1.132 1.00 0.00 O ATOM 336 CB SER B 21 4.894 10.524 -1.291 1.00 0.00 C ATOM 337 OG SER B 21 3.723 10.258 -2.048 1.00 0.00 O ATOM 0 H SER B 21 5.703 8.907 -2.959 1.00 0.00 H new ATOM 0 HA SER B 21 5.851 11.705 -2.803 1.00 0.00 H new ATOM 0 HB2 SER B 21 5.125 9.667 -0.659 1.00 0.00 H new ATOM 0 HB3 SER B 21 4.718 11.371 -0.628 1.00 0.00 H new ATOM 0 HG SER B 21 3.867 9.465 -2.605 1.00 0.00 H new ATOM 343 N SER B 22 8.032 10.073 -0.960 1.00 0.00 N ATOM 344 CA SER B 22 9.253 10.227 -0.177 1.00 0.00 C ATOM 345 C SER B 22 10.367 10.833 -1.034 1.00 0.00 C ATOM 346 O SER B 22 11.353 11.358 -0.520 1.00 0.00 O ATOM 347 CB SER B 22 9.693 8.868 0.371 1.00 0.00 C ATOM 348 OG SER B 22 8.571 8.083 0.742 1.00 0.00 O ATOM 0 H SER B 22 7.776 9.105 -1.154 1.00 0.00 H new ATOM 0 HA SER B 22 9.052 10.901 0.656 1.00 0.00 H new ATOM 0 HB2 SER B 22 10.278 8.340 -0.382 1.00 0.00 H new ATOM 0 HB3 SER B 22 10.342 9.013 1.235 1.00 0.00 H new ATOM 0 HG SER B 22 8.761 7.618 1.583 1.00 0.00 H new ATOM 354 N ARG B 23 10.192 10.755 -2.347 1.00 0.00 N ATOM 355 CA ARG B 23 11.162 11.288 -3.291 1.00 0.00 C ATOM 356 C ARG B 23 10.831 12.737 -3.642 1.00 0.00 C ATOM 357 O ARG B 23 11.729 13.563 -3.814 1.00 0.00 O ATOM 358 CB ARG B 23 11.187 10.415 -4.558 1.00 0.00 C ATOM 359 CG ARG B 23 11.495 11.172 -5.845 1.00 0.00 C ATOM 360 CD ARG B 23 12.966 11.554 -5.940 1.00 0.00 C ATOM 361 NE ARG B 23 13.257 12.337 -7.144 1.00 0.00 N ATOM 362 CZ ARG B 23 13.195 13.671 -7.206 1.00 0.00 C ATOM 363 NH1 ARG B 23 12.824 14.380 -6.144 1.00 0.00 N ATOM 364 NH2 ARG B 23 13.499 14.297 -8.340 1.00 0.00 N ATOM 0 H ARG B 23 9.378 10.323 -2.784 1.00 0.00 H new ATOM 0 HA ARG B 23 12.150 11.271 -2.831 1.00 0.00 H new ATOM 0 HB2 ARG B 23 11.931 9.629 -4.427 1.00 0.00 H new ATOM 0 HB3 ARG B 23 10.220 9.924 -4.664 1.00 0.00 H new ATOM 0 HG2 ARG B 23 11.224 10.556 -6.702 1.00 0.00 H new ATOM 0 HG3 ARG B 23 10.882 12.072 -5.892 1.00 0.00 H new ATOM 0 HD2 ARG B 23 13.248 12.129 -5.058 1.00 0.00 H new ATOM 0 HD3 ARG B 23 13.575 10.650 -5.940 1.00 0.00 H new ATOM 0 HE ARG B 23 13.524 11.832 -7.989 1.00 0.00 H new ATOM 0 HH11 ARG B 23 12.584 13.906 -5.273 1.00 0.00 H new ATOM 0 HH12 ARG B 23 12.780 15.397 -6.200 1.00 0.00 H new ATOM 0 HH21 ARG B 23 13.779 13.759 -9.160 1.00 0.00 H new ATOM 0 HH22 ARG B 23 13.452 15.315 -8.389 1.00 0.00 H new ATOM 378 N TRP B 24 9.545 13.037 -3.758 1.00 0.00 N ATOM 379 CA TRP B 24 9.105 14.382 -4.104 1.00 0.00 C ATOM 380 C TRP B 24 9.151 15.305 -2.891 1.00 0.00 C ATOM 381 O TRP B 24 9.641 16.429 -2.974 1.00 0.00 O ATOM 382 CB TRP B 24 7.691 14.349 -4.694 1.00 0.00 C ATOM 383 CG TRP B 24 7.592 13.566 -5.973 1.00 0.00 C ATOM 384 CD1 TRP B 24 6.755 12.519 -6.227 1.00 0.00 C ATOM 385 CD2 TRP B 24 8.355 13.766 -7.170 1.00 0.00 C ATOM 386 NE1 TRP B 24 6.952 12.054 -7.504 1.00 0.00 N ATOM 387 CE2 TRP B 24 7.926 12.805 -8.104 1.00 0.00 C ATOM 388 CE3 TRP B 24 9.357 14.665 -7.543 1.00 0.00 C ATOM 389 CZ2 TRP B 24 8.466 12.717 -9.385 1.00 0.00 C ATOM 390 CZ3 TRP B 24 9.892 14.578 -8.814 1.00 0.00 C ATOM 391 CH2 TRP B 24 9.445 13.611 -9.723 1.00 0.00 C ATOM 0 H TRP B 24 8.788 12.368 -3.618 1.00 0.00 H new ATOM 0 HA TRP B 24 9.790 14.776 -4.855 1.00 0.00 H new ATOM 0 HB2 TRP B 24 7.010 13.918 -3.960 1.00 0.00 H new ATOM 0 HB3 TRP B 24 7.358 15.371 -4.876 1.00 0.00 H new ATOM 0 HD1 TRP B 24 6.041 12.114 -5.525 1.00 0.00 H new ATOM 0 HE1 TRP B 24 6.453 11.276 -7.935 1.00 0.00 H new ATOM 0 HE3 TRP B 24 9.708 15.415 -6.850 1.00 0.00 H new ATOM 0 HZ2 TRP B 24 8.124 11.970 -10.086 1.00 0.00 H new ATOM 0 HZ3 TRP B 24 10.668 15.268 -9.112 1.00 0.00 H new ATOM 0 HH2 TRP B 24 9.882 13.570 -10.710 1.00 0.00 H new HETATM 402 N NH2 B 25 8.644 14.831 -1.763 1.00 0.00 N TER 405 NH2 B 25 HETATM 406 N PCA A 1 -2.832 -13.245 3.993 1.00 0.00 N HETATM 407 CA PCA A 1 -1.574 -13.981 3.991 1.00 0.00 C HETATM 408 CB PCA A 1 -1.803 -15.070 2.948 1.00 0.00 C HETATM 409 CG PCA A 1 -3.208 -14.860 2.408 1.00 0.00 C HETATM 410 CD PCA A 1 -3.757 -13.642 3.125 1.00 0.00 C HETATM 411 OE PCA A 1 -4.855 -13.126 2.916 1.00 0.00 O HETATM 412 C PCA A 1 -0.407 -13.074 3.623 1.00 0.00 C HETATM 413 O PCA A 1 0.410 -12.716 4.468 1.00 0.00 O HETATM 0 H2 PCA A 1 -3.610 -13.887 4.247 1.00 0.00 H new HETATM 0 HA PCA A 1 -1.313 -14.389 4.967 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -1.066 -15.003 2.148 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -1.702 -16.060 3.392 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -3.191 -14.703 1.330 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -3.831 -15.735 2.593 1.00 0.00 H new ATOM 420 N ASP A 2 -0.350 -12.704 2.355 1.00 0.00 N ATOM 421 CA ASP A 2 0.696 -11.820 1.857 1.00 0.00 C ATOM 422 C ASP A 2 0.298 -10.372 2.134 1.00 0.00 C ATOM 423 O ASP A 2 -0.882 -10.087 2.299 1.00 0.00 O ATOM 424 CB ASP A 2 0.935 -12.077 0.358 1.00 0.00 C ATOM 425 CG ASP A 2 1.328 -10.836 -0.424 1.00 0.00 C ATOM 426 OD1 ASP A 2 2.411 -10.278 -0.166 1.00 0.00 O ATOM 427 OD2 ASP A 2 0.536 -10.412 -1.294 1.00 0.00 O ATOM 0 H ASP A 2 -1.019 -13.003 1.646 1.00 0.00 H new ATOM 0 HA ASP A 2 1.636 -12.019 2.371 1.00 0.00 H new ATOM 0 HB2 ASP A 2 1.718 -12.827 0.248 1.00 0.00 H new ATOM 0 HB3 ASP A 2 0.028 -12.497 -0.078 1.00 0.00 H new ATOM 432 N LEU A 3 1.271 -9.470 2.203 1.00 0.00 N ATOM 433 CA LEU A 3 0.997 -8.061 2.480 1.00 0.00 C ATOM 434 C LEU A 3 0.007 -7.492 1.468 1.00 0.00 C ATOM 435 O LEU A 3 -0.997 -6.880 1.837 1.00 0.00 O ATOM 436 CB LEU A 3 2.294 -7.250 2.457 1.00 0.00 C ATOM 437 CG LEU A 3 2.527 -6.364 3.683 1.00 0.00 C ATOM 438 CD1 LEU A 3 3.939 -5.802 3.675 1.00 0.00 C ATOM 439 CD2 LEU A 3 1.506 -5.236 3.737 1.00 0.00 C ATOM 0 H LEU A 3 2.259 -9.688 2.071 1.00 0.00 H new ATOM 0 HA LEU A 3 0.555 -7.991 3.474 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.133 -7.939 2.361 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.295 -6.620 1.567 1.00 0.00 H new ATOM 0 HG LEU A 3 2.404 -6.979 4.574 1.00 0.00 H new ATOM 0 HD11 LEU A 3 4.086 -5.175 4.554 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.657 -6.622 3.690 1.00 0.00 H new ATOM 0 HD13 LEU A 3 4.088 -5.206 2.775 1.00 0.00 H new ATOM 0 HD21 LEU A 3 1.691 -4.619 4.617 1.00 0.00 H new ATOM 0 HD22 LEU A 3 1.593 -4.623 2.840 1.00 0.00 H new ATOM 0 HD23 LEU A 3 0.502 -5.656 3.794 1.00 0.00 H new ATOM 451 N GLN A 4 0.290 -7.715 0.195 1.00 0.00 N ATOM 452 CA GLN A 4 -0.570 -7.238 -0.877 1.00 0.00 C ATOM 453 C GLN A 4 -1.895 -7.995 -0.859 1.00 0.00 C ATOM 454 O GLN A 4 -2.970 -7.405 -0.981 1.00 0.00 O ATOM 455 CB GLN A 4 0.133 -7.424 -2.226 1.00 0.00 C ATOM 456 CG GLN A 4 -0.808 -7.434 -3.421 1.00 0.00 C ATOM 457 CD GLN A 4 -0.334 -8.350 -4.533 1.00 0.00 C ATOM 458 OE1 GLN A 4 -0.543 -8.065 -5.711 1.00 0.00 O ATOM 459 NE2 GLN A 4 0.288 -9.465 -4.171 1.00 0.00 N ATOM 0 H GLN A 4 1.113 -8.226 -0.123 1.00 0.00 H new ATOM 0 HA GLN A 4 -0.774 -6.177 -0.729 1.00 0.00 H new ATOM 0 HB2 GLN A 4 0.861 -6.624 -2.357 1.00 0.00 H new ATOM 0 HB3 GLN A 4 0.689 -8.361 -2.207 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -1.799 -7.749 -3.095 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -0.907 -6.420 -3.809 1.00 0.00 H new ATOM 0 HE21 GLN A 4 0.442 -9.665 -3.183 1.00 0.00 H new ATOM 0 HE22 GLN A 4 0.612 -10.122 -4.881 1.00 0.00 H new ATOM 468 N THR A 5 -1.793 -9.302 -0.695 1.00 0.00 N ATOM 469 CA THR A 5 -2.948 -10.181 -0.654 1.00 0.00 C ATOM 470 C THR A 5 -3.904 -9.814 0.485 1.00 0.00 C ATOM 471 O THR A 5 -5.074 -9.512 0.244 1.00 0.00 O ATOM 472 CB THR A 5 -2.497 -11.649 -0.511 1.00 0.00 C ATOM 473 OG1 THR A 5 -1.623 -11.991 -1.595 1.00 0.00 O ATOM 474 CG2 THR A 5 -3.691 -12.593 -0.507 1.00 0.00 C ATOM 0 H THR A 5 -0.902 -9.786 -0.586 1.00 0.00 H new ATOM 0 HA THR A 5 -3.487 -10.057 -1.593 1.00 0.00 H new ATOM 0 HB THR A 5 -1.972 -11.753 0.439 1.00 0.00 H new ATOM 0 HG1 THR A 5 -0.926 -11.308 -1.681 1.00 0.00 H new ATOM 0 HG21 THR A 5 -3.342 -13.621 -0.405 1.00 0.00 H new ATOM 0 HG22 THR A 5 -4.346 -12.348 0.329 1.00 0.00 H new ATOM 0 HG23 THR A 5 -4.241 -12.488 -1.442 1.00 0.00 H new ATOM 482 N LEU A 6 -3.394 -9.795 1.715 1.00 0.00 N ATOM 483 CA LEU A 6 -4.215 -9.484 2.881 1.00 0.00 C ATOM 484 C LEU A 6 -4.756 -8.069 2.816 1.00 0.00 C ATOM 485 O LEU A 6 -5.753 -7.769 3.454 1.00 0.00 O ATOM 486 CB LEU A 6 -3.438 -9.675 4.184 1.00 0.00 C ATOM 487 CG LEU A 6 -4.267 -9.518 5.462 1.00 0.00 C ATOM 488 CD1 LEU A 6 -5.038 -10.795 5.760 1.00 0.00 C ATOM 489 CD2 LEU A 6 -3.376 -9.144 6.635 1.00 0.00 C ATOM 0 H LEU A 6 -2.416 -9.991 1.929 1.00 0.00 H new ATOM 0 HA LEU A 6 -5.052 -10.182 2.869 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.990 -10.669 4.180 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.619 -8.956 4.210 1.00 0.00 H new ATOM 0 HG LEU A 6 -4.985 -8.713 5.308 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.621 -10.664 6.672 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -5.708 -11.018 4.930 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.338 -11.620 5.892 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.983 -9.037 7.534 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -2.632 -9.925 6.791 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.872 -8.201 6.423 1.00 0.00 H new ATOM 501 N CYS A 7 -4.108 -7.197 2.053 1.00 0.00 N ATOM 502 CA CYS A 7 -4.590 -5.829 1.923 1.00 0.00 C ATOM 503 C CYS A 7 -5.965 -5.839 1.260 1.00 0.00 C ATOM 504 O CYS A 7 -6.759 -4.919 1.428 1.00 0.00 O ATOM 505 CB CYS A 7 -3.612 -4.959 1.128 1.00 0.00 C ATOM 506 SG CYS A 7 -4.077 -3.195 1.084 1.00 0.00 S ATOM 0 H CYS A 7 -3.262 -7.408 1.524 1.00 0.00 H new ATOM 0 HA CYS A 7 -4.669 -5.393 2.919 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.617 -5.054 1.564 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.550 -5.336 0.107 1.00 0.00 H new ATOM 511 N CYS A 8 -6.241 -6.904 0.520 1.00 0.00 N ATOM 512 CA CYS A 8 -7.523 -7.066 -0.142 1.00 0.00 C ATOM 513 C CYS A 8 -8.425 -7.951 0.715 1.00 0.00 C ATOM 514 O CYS A 8 -9.623 -7.693 0.848 1.00 0.00 O ATOM 515 CB CYS A 8 -7.330 -7.682 -1.530 1.00 0.00 C ATOM 516 SG CYS A 8 -8.823 -7.673 -2.578 1.00 0.00 S ATOM 0 H CYS A 8 -5.588 -7.672 0.364 1.00 0.00 H new ATOM 0 HA CYS A 8 -7.992 -6.090 -0.266 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.536 -7.141 -2.046 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.991 -8.711 -1.413 1.00 0.00 H new ATOM 521 N THR A 9 -7.832 -8.991 1.306 1.00 0.00 N ATOM 522 CA THR A 9 -8.565 -9.916 2.161 1.00 0.00 C ATOM 523 C THR A 9 -9.101 -9.211 3.404 1.00 0.00 C ATOM 524 O THR A 9 -10.264 -9.386 3.770 1.00 0.00 O ATOM 525 CB THR A 9 -7.675 -11.094 2.605 1.00 0.00 C ATOM 526 OG1 THR A 9 -6.711 -11.393 1.589 1.00 0.00 O ATOM 527 CG2 THR A 9 -8.514 -12.331 2.891 1.00 0.00 C ATOM 0 H THR A 9 -6.841 -9.211 1.205 1.00 0.00 H new ATOM 0 HA THR A 9 -9.399 -10.296 1.571 1.00 0.00 H new ATOM 0 HB THR A 9 -7.160 -10.803 3.520 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.024 -11.988 1.955 1.00 0.00 H new ATOM 0 HG21 THR A 9 -7.863 -13.148 3.202 1.00 0.00 H new ATOM 0 HG22 THR A 9 -9.227 -12.111 3.686 1.00 0.00 H new ATOM 0 HG23 THR A 9 -9.054 -12.621 1.990 1.00 0.00 H new ATOM 535 N ASP A 10 -8.246 -8.419 4.050 1.00 0.00 N ATOM 536 CA ASP A 10 -8.641 -7.689 5.251 1.00 0.00 C ATOM 537 C ASP A 10 -8.317 -6.201 5.131 1.00 0.00 C ATOM 538 O ASP A 10 -9.171 -5.347 5.376 1.00 0.00 O ATOM 539 CB ASP A 10 -7.963 -8.273 6.486 1.00 0.00 C ATOM 540 CG ASP A 10 -8.835 -8.129 7.718 1.00 0.00 C ATOM 541 OD1 ASP A 10 -10.010 -7.715 7.570 1.00 0.00 O ATOM 542 OD2 ASP A 10 -8.354 -8.439 8.827 1.00 0.00 O ATOM 0 H ASP A 10 -7.279 -8.268 3.762 1.00 0.00 H new ATOM 0 HA ASP A 10 -9.721 -7.795 5.357 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -7.741 -9.327 6.317 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -7.011 -7.770 6.652 1.00 0.00 H new ATOM 547 N GLY A 11 -7.087 -5.887 4.753 1.00 0.00 N ATOM 548 CA GLY A 11 -6.696 -4.501 4.598 1.00 0.00 C ATOM 549 C GLY A 11 -5.255 -4.240 4.990 1.00 0.00 C ATOM 550 O GLY A 11 -4.650 -5.019 5.725 1.00 0.00 O ATOM 0 H GLY A 11 -6.353 -6.566 4.551 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -6.843 -4.203 3.560 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.350 -3.875 5.205 1.00 0.00 H new ATOM 554 N CYS A 12 -4.703 -3.154 4.470 1.00 0.00 N ATOM 555 CA CYS A 12 -3.337 -2.752 4.774 1.00 0.00 C ATOM 556 C CYS A 12 -3.317 -1.245 5.013 1.00 0.00 C ATOM 557 O CYS A 12 -4.026 -0.499 4.337 1.00 0.00 O ATOM 558 CB CYS A 12 -2.381 -3.155 3.640 1.00 0.00 C ATOM 559 SG CYS A 12 -2.592 -2.228 2.080 1.00 0.00 S ATOM 0 H CYS A 12 -5.187 -2.528 3.827 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.992 -3.263 5.673 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.356 -3.024 3.986 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.514 -4.217 3.434 1.00 0.00 H new ATOM 564 N SER A 13 -2.538 -0.790 5.981 1.00 0.00 N ATOM 565 CA SER A 13 -2.499 0.629 6.298 1.00 0.00 C ATOM 566 C SER A 13 -1.419 1.368 5.517 1.00 0.00 C ATOM 567 O SER A 13 -0.455 0.770 5.034 1.00 0.00 O ATOM 568 CB SER A 13 -2.293 0.824 7.797 1.00 0.00 C ATOM 569 OG SER A 13 -2.683 -0.333 8.523 1.00 0.00 O ATOM 0 H SER A 13 -1.931 -1.374 6.555 1.00 0.00 H new ATOM 0 HA SER A 13 -3.458 1.055 6.002 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.245 1.046 7.997 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.871 1.683 8.138 1.00 0.00 H new ATOM 0 HG SER A 13 -1.899 -0.900 8.681 1.00 0.00 H new ATOM 575 N MET A 14 -1.592 2.681 5.415 1.00 0.00 N ATOM 576 CA MET A 14 -0.658 3.537 4.699 1.00 0.00 C ATOM 577 C MET A 14 0.704 3.520 5.366 1.00 0.00 C ATOM 578 O MET A 14 1.735 3.409 4.702 1.00 0.00 O ATOM 579 CB MET A 14 -1.188 4.970 4.650 1.00 0.00 C ATOM 580 CG MET A 14 -0.424 5.872 3.694 1.00 0.00 C ATOM 581 SD MET A 14 -1.059 7.559 3.673 1.00 0.00 S ATOM 582 CE MET A 14 0.102 8.342 2.556 1.00 0.00 C ATOM 0 H MET A 14 -2.382 3.179 5.826 1.00 0.00 H new ATOM 0 HA MET A 14 -0.556 3.155 3.683 1.00 0.00 H new ATOM 0 HB2 MET A 14 -2.237 4.950 4.356 1.00 0.00 H new ATOM 0 HB3 MET A 14 -1.146 5.398 5.652 1.00 0.00 H new ATOM 0 HG2 MET A 14 0.628 5.888 3.978 1.00 0.00 H new ATOM 0 HG3 MET A 14 -0.476 5.456 2.688 1.00 0.00 H new ATOM 0 HE1 MET A 14 -0.158 9.394 2.440 1.00 0.00 H new ATOM 0 HE2 MET A 14 1.110 8.260 2.963 1.00 0.00 H new ATOM 0 HE3 MET A 14 0.062 7.849 1.585 1.00 0.00 H new ATOM 592 N THR A 15 0.690 3.632 6.680 1.00 0.00 N ATOM 593 CA THR A 15 1.915 3.630 7.474 1.00 0.00 C ATOM 594 C THR A 15 2.718 2.352 7.248 1.00 0.00 C ATOM 595 O THR A 15 3.939 2.398 7.089 1.00 0.00 O ATOM 596 CB THR A 15 1.609 3.781 8.975 1.00 0.00 C ATOM 597 OG1 THR A 15 0.431 3.039 9.311 1.00 0.00 O ATOM 598 CG2 THR A 15 1.416 5.244 9.345 1.00 0.00 C ATOM 0 H THR A 15 -0.164 3.727 7.230 1.00 0.00 H new ATOM 0 HA THR A 15 2.507 4.484 7.146 1.00 0.00 H new ATOM 0 HB THR A 15 2.457 3.391 9.537 1.00 0.00 H new ATOM 0 HG1 THR A 15 -0.027 3.474 10.060 1.00 0.00 H new ATOM 0 HG21 THR A 15 1.201 5.325 10.411 1.00 0.00 H new ATOM 0 HG22 THR A 15 2.325 5.800 9.115 1.00 0.00 H new ATOM 0 HG23 THR A 15 0.584 5.657 8.775 1.00 0.00 H new ATOM 606 N ASP A 16 2.020 1.218 7.224 1.00 0.00 N ATOM 607 CA ASP A 16 2.654 -0.080 7.004 1.00 0.00 C ATOM 608 C ASP A 16 3.398 -0.071 5.675 1.00 0.00 C ATOM 609 O ASP A 16 4.535 -0.530 5.575 1.00 0.00 O ATOM 610 CB ASP A 16 1.617 -1.218 6.992 1.00 0.00 C ATOM 611 CG ASP A 16 0.527 -1.078 8.045 1.00 0.00 C ATOM 612 OD1 ASP A 16 0.721 -0.340 9.035 1.00 0.00 O ATOM 613 OD2 ASP A 16 -0.549 -1.692 7.869 1.00 0.00 O ATOM 0 H ASP A 16 1.009 1.173 7.355 1.00 0.00 H new ATOM 0 HA ASP A 16 3.350 -0.254 7.825 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.152 -1.261 6.007 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.133 -2.166 7.143 1.00 0.00 H new ATOM 618 N LEU A 17 2.745 0.476 4.658 1.00 0.00 N ATOM 619 CA LEU A 17 3.326 0.565 3.325 1.00 0.00 C ATOM 620 C LEU A 17 4.462 1.583 3.299 1.00 0.00 C ATOM 621 O LEU A 17 5.450 1.408 2.589 1.00 0.00 O ATOM 622 CB LEU A 17 2.254 0.954 2.303 1.00 0.00 C ATOM 623 CG LEU A 17 1.515 -0.214 1.641 1.00 0.00 C ATOM 624 CD1 LEU A 17 0.866 -1.112 2.683 1.00 0.00 C ATOM 625 CD2 LEU A 17 0.471 0.307 0.667 1.00 0.00 C ATOM 0 H LEU A 17 1.806 0.867 4.732 1.00 0.00 H new ATOM 0 HA LEU A 17 3.729 -0.413 3.063 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.521 1.591 2.797 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.722 1.553 1.522 1.00 0.00 H new ATOM 0 HG LEU A 17 2.244 -0.808 1.091 1.00 0.00 H new ATOM 0 HD11 LEU A 17 0.349 -1.932 2.185 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.633 -1.515 3.344 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.151 -0.533 3.267 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.046 -0.533 0.204 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.249 0.926 1.202 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.959 0.903 -0.105 1.00 0.00 H new ATOM 637 N SER A 18 4.321 2.638 4.095 1.00 0.00 N ATOM 638 CA SER A 18 5.331 3.687 4.170 1.00 0.00 C ATOM 639 C SER A 18 6.634 3.142 4.745 1.00 0.00 C ATOM 640 O SER A 18 7.710 3.664 4.462 1.00 0.00 O ATOM 641 CB SER A 18 4.825 4.853 5.022 1.00 0.00 C ATOM 642 OG SER A 18 3.580 5.335 4.540 1.00 0.00 O ATOM 0 H SER A 18 3.513 2.789 4.699 1.00 0.00 H new ATOM 0 HA SER A 18 5.524 4.047 3.160 1.00 0.00 H new ATOM 0 HB2 SER A 18 4.717 4.531 6.058 1.00 0.00 H new ATOM 0 HB3 SER A 18 5.559 5.659 5.013 1.00 0.00 H new ATOM 0 HG SER A 18 2.862 4.733 4.829 1.00 0.00 H new ATOM 648 N ALA A 19 6.531 2.083 5.544 1.00 0.00 N ATOM 649 CA ALA A 19 7.705 1.459 6.140 1.00 0.00 C ATOM 650 C ALA A 19 8.574 0.825 5.059 1.00 0.00 C ATOM 651 O ALA A 19 9.787 0.702 5.211 1.00 0.00 O ATOM 652 CB ALA A 19 7.290 0.420 7.172 1.00 0.00 C ATOM 0 H ALA A 19 5.646 1.641 5.792 1.00 0.00 H new ATOM 0 HA ALA A 19 8.289 2.228 6.645 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.179 -0.036 7.607 1.00 0.00 H new ATOM 0 HB2 ALA A 19 6.707 0.900 7.958 1.00 0.00 H new ATOM 0 HB3 ALA A 19 6.686 -0.349 6.691 1.00 0.00 H new ATOM 658 N LEU A 20 7.937 0.431 3.962 1.00 0.00 N ATOM 659 CA LEU A 20 8.641 -0.177 2.842 1.00 0.00 C ATOM 660 C LEU A 20 9.121 0.910 1.889 1.00 0.00 C ATOM 661 O LEU A 20 10.021 0.699 1.079 1.00 0.00 O ATOM 662 CB LEU A 20 7.721 -1.147 2.092 1.00 0.00 C ATOM 663 CG LEU A 20 6.814 -2.009 2.973 1.00 0.00 C ATOM 664 CD1 LEU A 20 5.788 -2.741 2.122 1.00 0.00 C ATOM 665 CD2 LEU A 20 7.637 -2.998 3.786 1.00 0.00 C ATOM 0 H LEU A 20 6.930 0.523 3.826 1.00 0.00 H new ATOM 0 HA LEU A 20 9.497 -0.732 3.227 1.00 0.00 H new ATOM 0 HB2 LEU A 20 7.095 -0.572 1.409 1.00 0.00 H new ATOM 0 HB3 LEU A 20 8.338 -1.806 1.481 1.00 0.00 H new ATOM 0 HG LEU A 20 6.285 -1.354 3.666 1.00 0.00 H new ATOM 0 HD11 LEU A 20 5.151 -3.350 2.764 1.00 0.00 H new ATOM 0 HD12 LEU A 20 5.176 -2.016 1.586 1.00 0.00 H new ATOM 0 HD13 LEU A 20 6.301 -3.383 1.406 1.00 0.00 H new ATOM 0 HD21 LEU A 20 6.973 -3.601 4.405 1.00 0.00 H new ATOM 0 HD22 LEU A 20 8.194 -3.648 3.112 1.00 0.00 H new ATOM 0 HD23 LEU A 20 8.334 -2.454 4.424 1.00 0.00 H new ATOM 677 N CYS A 21 8.513 2.079 2.013 1.00 0.00 N ATOM 678 CA CYS A 21 8.842 3.217 1.171 1.00 0.00 C ATOM 679 C CYS A 21 9.668 4.244 1.940 1.00 0.00 C ATOM 680 O CYS A 21 9.425 5.450 1.851 1.00 0.00 O ATOM 681 CB CYS A 21 7.555 3.857 0.651 1.00 0.00 C ATOM 682 SG CYS A 21 6.783 2.957 -0.734 1.00 0.00 S ATOM 0 H CYS A 21 7.780 2.265 2.698 1.00 0.00 H new ATOM 0 HA CYS A 21 9.439 2.867 0.329 1.00 0.00 H new ATOM 0 HB2 CYS A 21 6.839 3.925 1.470 1.00 0.00 H new ATOM 0 HB3 CYS A 21 7.772 4.876 0.332 1.00 0.00 H new HETATM 687 N NH2 A 22 10.649 3.765 2.692 1.00 0.00 N TER 690 NH2 A 22