USER MOD reduce.3.24.130724 H: found=0, std=0, add=362, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 355 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 12 CYS SG : rot 150:sc= 0.941 USER MOD Set 1.2: A 15 CYS SG : rot -53:sc= 0.898 USER MOD Set 1.3: A 32 HIS : no HD1:sc= -1.52 K(o=0.44,f=-0.08) USER MOD Set 1.4: A 35 CYS SG : rot 124:sc= 0.116 USER MOD Set 2.1: A 24 CYS SG : rot 142:sc= 2.24 USER MOD Set 2.2: A 26 THR OG1 : rot 74:sc= 1.31 USER MOD Set 2.3: A 27 CYS SG : rot -53:sc= 1.24 USER MOD Set 2.4: A 50 CYS SG : rot -136:sc= 1.38 USER MOD Set 2.5: A 53 CYS SG : rot 86:sc= 0.243 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 MET CE :methyl 162:sc= 0 (180deg=-0.0121) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 TYR OH : rot 0:sc= -0.68 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0227) USER MOD Single : A 47 MET CE :methyl -178:sc= -0.417 (180deg=-0.465) USER MOD Single : A 54 GLN : amide:sc= -0.0472 X(o=-0.047,f=-0.25) USER MOD ----------------------------------------------------------------- ATOM 83 N GLU A 9 -6.744 0.619 6.086 1.00 0.00 N ATOM 84 CA GLU A 9 -6.779 1.944 5.476 1.00 0.00 C ATOM 85 C GLU A 9 -7.777 1.985 4.323 1.00 0.00 C ATOM 86 O GLU A 9 -8.542 1.044 4.116 1.00 0.00 O ATOM 87 CB GLU A 9 -5.387 2.335 4.975 1.00 0.00 C ATOM 88 CG GLU A 9 -4.288 2.121 6.002 1.00 0.00 C ATOM 89 CD GLU A 9 -4.556 2.849 7.304 1.00 0.00 C ATOM 90 OE1 GLU A 9 -5.297 3.853 7.282 1.00 0.00 O ATOM 91 OE2 GLU A 9 -4.023 2.414 8.347 1.00 0.00 O ATOM 0 HA GLU A 9 -7.098 2.658 6.235 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -5.156 1.755 4.082 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -5.398 3.384 4.680 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -4.185 1.054 6.201 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -3.339 2.461 5.589 1.00 0.00 H new ATOM 98 N ASP A 10 -7.763 3.084 3.576 1.00 0.00 N ATOM 99 CA ASP A 10 -8.666 3.249 2.443 1.00 0.00 C ATOM 100 C ASP A 10 -8.152 4.324 1.490 1.00 0.00 C ATOM 101 O ASP A 10 -8.927 4.953 0.770 1.00 0.00 O ATOM 102 CB ASP A 10 -10.070 3.612 2.931 1.00 0.00 C ATOM 103 CG ASP A 10 -10.871 2.393 3.344 1.00 0.00 C ATOM 104 OD1 ASP A 10 -11.368 1.678 2.449 1.00 0.00 O ATOM 105 OD2 ASP A 10 -11.001 2.155 4.563 1.00 0.00 O ATOM 0 H ASP A 10 -7.137 3.873 3.735 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.710 2.302 1.905 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -9.992 4.296 3.776 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -10.601 4.142 2.140 1.00 0.00 H new ATOM 110 N PHE A 11 -6.839 4.531 1.493 1.00 0.00 N ATOM 111 CA PHE A 11 -6.221 5.531 0.631 1.00 0.00 C ATOM 112 C PHE A 11 -4.838 5.076 0.174 1.00 0.00 C ATOM 113 O PHE A 11 -4.072 4.505 0.950 1.00 0.00 O ATOM 114 CB PHE A 11 -6.113 6.870 1.364 1.00 0.00 C ATOM 115 CG PHE A 11 -7.373 7.266 2.078 1.00 0.00 C ATOM 116 CD1 PHE A 11 -8.390 7.923 1.403 1.00 0.00 C ATOM 117 CD2 PHE A 11 -7.542 6.982 3.423 1.00 0.00 C ATOM 118 CE1 PHE A 11 -9.551 8.289 2.058 1.00 0.00 C ATOM 119 CE2 PHE A 11 -8.701 7.346 4.083 1.00 0.00 C ATOM 120 CZ PHE A 11 -9.707 7.999 3.399 1.00 0.00 C ATOM 0 H PHE A 11 -6.183 4.019 2.083 1.00 0.00 H new ATOM 0 HA PHE A 11 -6.852 5.656 -0.249 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -5.298 6.815 2.086 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -5.852 7.648 0.646 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -8.274 8.151 0.354 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -6.759 6.470 3.963 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -10.336 8.801 1.521 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -8.819 7.120 5.132 1.00 0.00 H new ATOM 0 HZ PHE A 11 -10.614 8.282 3.912 1.00 0.00 H new ATOM 130 N CYS A 12 -4.526 5.332 -1.092 1.00 0.00 N ATOM 131 CA CYS A 12 -3.237 4.948 -1.655 1.00 0.00 C ATOM 132 C CYS A 12 -2.091 5.455 -0.785 1.00 0.00 C ATOM 133 O CYS A 12 -2.123 6.583 -0.294 1.00 0.00 O ATOM 134 CB CYS A 12 -3.094 5.497 -3.076 1.00 0.00 C ATOM 135 SG CYS A 12 -1.638 4.869 -3.973 1.00 0.00 S ATOM 0 H CYS A 12 -5.149 5.804 -1.748 1.00 0.00 H new ATOM 0 HA CYS A 12 -3.192 3.859 -1.687 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -3.991 5.248 -3.642 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.038 6.585 -3.030 1.00 0.00 H new ATOM 0 HG CYS A 12 -1.899 4.822 -5.246 1.00 0.00 H new ATOM 140 N SER A 13 -1.079 4.613 -0.599 1.00 0.00 N ATOM 141 CA SER A 13 0.076 4.973 0.215 1.00 0.00 C ATOM 142 C SER A 13 1.207 5.512 -0.656 1.00 0.00 C ATOM 143 O SER A 13 2.382 5.258 -0.394 1.00 0.00 O ATOM 144 CB SER A 13 0.563 3.762 1.011 1.00 0.00 C ATOM 145 OG SER A 13 -0.212 3.577 2.183 1.00 0.00 O ATOM 0 H SER A 13 -1.036 3.677 -1.001 1.00 0.00 H new ATOM 0 HA SER A 13 -0.229 5.756 0.909 1.00 0.00 H new ATOM 0 HB2 SER A 13 0.507 2.868 0.390 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.610 3.898 1.281 1.00 0.00 H new ATOM 0 HG SER A 13 0.118 2.796 2.674 1.00 0.00 H new ATOM 151 N VAL A 14 0.842 6.258 -1.695 1.00 0.00 N ATOM 152 CA VAL A 14 1.824 6.834 -2.605 1.00 0.00 C ATOM 153 C VAL A 14 1.344 8.172 -3.157 1.00 0.00 C ATOM 154 O VAL A 14 2.097 9.145 -3.200 1.00 0.00 O ATOM 155 CB VAL A 14 2.126 5.885 -3.779 1.00 0.00 C ATOM 156 CG1 VAL A 14 3.189 6.482 -4.689 1.00 0.00 C ATOM 157 CG2 VAL A 14 2.559 4.521 -3.264 1.00 0.00 C ATOM 0 H VAL A 14 -0.127 6.477 -1.927 1.00 0.00 H new ATOM 0 HA VAL A 14 2.736 6.989 -2.029 1.00 0.00 H new ATOM 0 HB VAL A 14 1.214 5.755 -4.362 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.389 5.797 -5.513 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.835 7.434 -5.086 1.00 0.00 H new ATOM 0 HG13 VAL A 14 4.105 6.644 -4.121 1.00 0.00 H new ATOM 0 HG21 VAL A 14 2.768 3.863 -4.108 1.00 0.00 H new ATOM 0 HG22 VAL A 14 3.458 4.630 -2.657 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.762 4.091 -2.658 1.00 0.00 H new ATOM 167 N CYS A 15 0.085 8.213 -3.578 1.00 0.00 N ATOM 168 CA CYS A 15 -0.498 9.431 -4.128 1.00 0.00 C ATOM 169 C CYS A 15 -1.637 9.935 -3.247 1.00 0.00 C ATOM 170 O CYS A 15 -1.970 11.121 -3.263 1.00 0.00 O ATOM 171 CB CYS A 15 -1.010 9.180 -5.548 1.00 0.00 C ATOM 172 SG CYS A 15 -2.369 7.971 -5.645 1.00 0.00 S ATOM 0 H CYS A 15 -0.552 7.417 -3.549 1.00 0.00 H new ATOM 0 HA CYS A 15 0.279 10.194 -4.158 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.348 10.125 -5.973 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.182 8.830 -6.165 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.019 6.875 -5.039 1.00 0.00 H new ATOM 177 N ARG A 16 -2.230 9.028 -2.478 1.00 0.00 N ATOM 178 CA ARG A 16 -3.331 9.379 -1.590 1.00 0.00 C ATOM 179 C ARG A 16 -4.535 9.873 -2.387 1.00 0.00 C ATOM 180 O ARG A 16 -4.715 11.075 -2.582 1.00 0.00 O ATOM 181 CB ARG A 16 -2.889 10.454 -0.596 1.00 0.00 C ATOM 182 CG ARG A 16 -1.570 10.142 0.092 1.00 0.00 C ATOM 183 CD ARG A 16 -0.506 11.173 -0.251 1.00 0.00 C ATOM 184 NE ARG A 16 -0.712 12.431 0.461 1.00 0.00 N ATOM 185 CZ ARG A 16 0.213 13.379 0.562 1.00 0.00 C ATOM 186 NH1 ARG A 16 1.402 13.212 -0.001 1.00 0.00 N ATOM 187 NH2 ARG A 16 -0.050 14.497 1.227 1.00 0.00 N ATOM 0 H ARG A 16 -1.966 8.043 -2.452 1.00 0.00 H new ATOM 0 HA ARG A 16 -3.622 8.483 -1.041 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -2.800 11.406 -1.119 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -3.664 10.578 0.161 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -1.719 10.116 1.172 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -1.228 9.151 -0.207 1.00 0.00 H new ATOM 0 HD2 ARG A 16 0.478 10.774 -0.004 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -0.515 11.359 -1.325 1.00 0.00 H new ATOM 0 HE ARG A 16 -1.616 12.591 0.905 1.00 0.00 H new ATOM 0 HH11 ARG A 16 1.608 12.354 -0.513 1.00 0.00 H new ATOM 0 HH12 ARG A 16 2.111 13.941 0.078 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -0.963 14.629 1.661 1.00 0.00 H new ATOM 0 HH22 ARG A 16 0.661 15.224 1.304 1.00 0.00 H new ATOM 201 N LYS A 17 -5.358 8.936 -2.847 1.00 0.00 N ATOM 202 CA LYS A 17 -6.546 9.274 -3.622 1.00 0.00 C ATOM 203 C LYS A 17 -7.710 8.357 -3.262 1.00 0.00 C ATOM 204 O LYS A 17 -7.568 7.451 -2.440 1.00 0.00 O ATOM 205 CB LYS A 17 -6.248 9.173 -5.120 1.00 0.00 C ATOM 206 CG LYS A 17 -6.009 10.517 -5.785 1.00 0.00 C ATOM 207 CD LYS A 17 -5.834 10.373 -7.287 1.00 0.00 C ATOM 208 CE LYS A 17 -6.318 11.612 -8.026 1.00 0.00 C ATOM 209 NZ LYS A 17 -5.513 11.877 -9.250 1.00 0.00 N ATOM 0 H LYS A 17 -5.224 7.936 -2.696 1.00 0.00 H new ATOM 0 HA LYS A 17 -6.827 10.299 -3.381 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.370 8.544 -5.265 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -7.082 8.675 -5.615 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -6.848 11.181 -5.578 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.121 10.983 -5.357 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -4.783 10.198 -7.517 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.386 9.501 -7.637 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -7.365 11.485 -8.300 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -6.265 12.475 -7.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -5.874 12.729 -9.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -4.518 12.023 -8.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -5.584 11.064 -9.895 1.00 0.00 H new ATOM 223 N SER A 18 -8.861 8.596 -3.883 1.00 0.00 N ATOM 224 CA SER A 18 -10.050 7.793 -3.625 1.00 0.00 C ATOM 225 C SER A 18 -10.253 6.755 -4.725 1.00 0.00 C ATOM 226 O SER A 18 -9.517 6.726 -5.710 1.00 0.00 O ATOM 227 CB SER A 18 -11.285 8.690 -3.521 1.00 0.00 C ATOM 228 OG SER A 18 -11.694 9.145 -4.799 1.00 0.00 O ATOM 0 H SER A 18 -8.995 9.339 -4.568 1.00 0.00 H new ATOM 0 HA SER A 18 -9.908 7.272 -2.678 1.00 0.00 H new ATOM 0 HB2 SER A 18 -12.099 8.140 -3.050 1.00 0.00 H new ATOM 0 HB3 SER A 18 -11.065 9.544 -2.881 1.00 0.00 H new ATOM 0 HG SER A 18 -12.486 9.715 -4.705 1.00 0.00 H new ATOM 234 N GLY A 19 -11.259 5.903 -4.548 1.00 0.00 N ATOM 235 CA GLY A 19 -11.542 4.875 -5.532 1.00 0.00 C ATOM 236 C GLY A 19 -11.266 3.480 -5.008 1.00 0.00 C ATOM 237 O GLY A 19 -11.362 3.231 -3.807 1.00 0.00 O ATOM 0 H GLY A 19 -11.883 5.907 -3.741 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -12.586 4.945 -5.837 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -10.938 5.052 -6.422 1.00 0.00 H new ATOM 241 N GLN A 20 -10.924 2.567 -5.912 1.00 0.00 N ATOM 242 CA GLN A 20 -10.636 1.188 -5.534 1.00 0.00 C ATOM 243 C GLN A 20 -9.153 1.006 -5.227 1.00 0.00 C ATOM 244 O GLN A 20 -8.292 1.456 -5.985 1.00 0.00 O ATOM 245 CB GLN A 20 -11.060 0.232 -6.649 1.00 0.00 C ATOM 246 CG GLN A 20 -12.559 -0.014 -6.704 1.00 0.00 C ATOM 247 CD GLN A 20 -13.204 0.583 -7.939 1.00 0.00 C ATOM 248 OE1 GLN A 20 -13.066 0.055 -9.042 1.00 0.00 O ATOM 249 NE2 GLN A 20 -13.914 1.691 -7.760 1.00 0.00 N ATOM 0 H GLN A 20 -10.840 2.757 -6.911 1.00 0.00 H new ATOM 0 HA GLN A 20 -11.205 0.958 -4.633 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -10.731 0.636 -7.607 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -10.549 -0.721 -6.513 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -12.748 -1.087 -6.683 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -13.026 0.409 -5.815 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -14.002 2.095 -6.828 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -14.371 2.138 -8.555 1.00 0.00 H new ATOM 258 N LEU A 21 -8.861 0.346 -4.113 1.00 0.00 N ATOM 259 CA LEU A 21 -7.481 0.104 -3.705 1.00 0.00 C ATOM 260 C LEU A 21 -7.261 -1.368 -3.373 1.00 0.00 C ATOM 261 O LEU A 21 -8.185 -2.065 -2.952 1.00 0.00 O ATOM 262 CB LEU A 21 -7.127 0.970 -2.495 1.00 0.00 C ATOM 263 CG LEU A 21 -6.371 2.265 -2.795 1.00 0.00 C ATOM 264 CD1 LEU A 21 -6.732 3.341 -1.782 1.00 0.00 C ATOM 265 CD2 LEU A 21 -4.870 2.018 -2.800 1.00 0.00 C ATOM 0 H LEU A 21 -9.561 -0.032 -3.475 1.00 0.00 H new ATOM 0 HA LEU A 21 -6.830 0.370 -4.538 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -8.049 1.224 -1.973 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -6.526 0.373 -1.809 1.00 0.00 H new ATOM 0 HG LEU A 21 -6.665 2.613 -3.785 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -6.184 4.255 -2.011 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -7.803 3.539 -1.827 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -6.468 3.001 -0.781 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.349 2.951 -3.015 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -4.559 1.645 -1.824 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -4.625 1.281 -3.565 1.00 0.00 H new ATOM 277 N LEU A 22 -6.032 -1.835 -3.564 1.00 0.00 N ATOM 278 CA LEU A 22 -5.689 -3.224 -3.282 1.00 0.00 C ATOM 279 C LEU A 22 -5.395 -3.423 -1.799 1.00 0.00 C ATOM 280 O LEU A 22 -4.995 -2.488 -1.105 1.00 0.00 O ATOM 281 CB LEU A 22 -4.479 -3.651 -4.115 1.00 0.00 C ATOM 282 CG LEU A 22 -4.397 -5.136 -4.468 1.00 0.00 C ATOM 283 CD1 LEU A 22 -5.620 -5.563 -5.266 1.00 0.00 C ATOM 284 CD2 LEU A 22 -3.122 -5.430 -5.245 1.00 0.00 C ATOM 0 H LEU A 22 -5.257 -1.272 -3.913 1.00 0.00 H new ATOM 0 HA LEU A 22 -6.544 -3.844 -3.550 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -4.481 -3.077 -5.042 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.574 -3.377 -3.572 1.00 0.00 H new ATOM 0 HG LEU A 22 -4.374 -5.709 -3.541 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -5.544 -6.623 -5.508 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -6.519 -5.389 -4.675 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -5.674 -4.983 -6.187 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -3.081 -6.492 -5.488 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -3.114 -4.847 -6.166 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -2.257 -5.162 -4.639 1.00 0.00 H new ATOM 296 N MET A 23 -5.595 -4.646 -1.320 1.00 0.00 N ATOM 297 CA MET A 23 -5.347 -4.968 0.081 1.00 0.00 C ATOM 298 C MET A 23 -4.292 -6.062 0.209 1.00 0.00 C ATOM 299 O MET A 23 -4.280 -7.021 -0.563 1.00 0.00 O ATOM 300 CB MET A 23 -6.644 -5.411 0.762 1.00 0.00 C ATOM 301 CG MET A 23 -7.739 -4.358 0.725 1.00 0.00 C ATOM 302 SD MET A 23 -8.463 -4.053 2.348 1.00 0.00 S ATOM 303 CE MET A 23 -9.089 -2.389 2.133 1.00 0.00 C ATOM 0 H MET A 23 -5.928 -5.430 -1.881 1.00 0.00 H new ATOM 0 HA MET A 23 -4.975 -4.070 0.574 1.00 0.00 H new ATOM 0 HB2 MET A 23 -7.007 -6.318 0.279 1.00 0.00 H new ATOM 0 HB3 MET A 23 -6.431 -5.666 1.800 1.00 0.00 H new ATOM 0 HG2 MET A 23 -7.329 -3.427 0.333 1.00 0.00 H new ATOM 0 HG3 MET A 23 -8.521 -4.677 0.036 1.00 0.00 H new ATOM 0 HE1 MET A 23 -9.827 -2.175 2.906 1.00 0.00 H new ATOM 0 HE2 MET A 23 -8.266 -1.678 2.210 1.00 0.00 H new ATOM 0 HE3 MET A 23 -9.555 -2.300 1.152 1.00 0.00 H new ATOM 313 N CYS A 24 -3.407 -5.913 1.189 1.00 0.00 N ATOM 314 CA CYS A 24 -2.347 -6.887 1.419 1.00 0.00 C ATOM 315 C CYS A 24 -2.851 -8.048 2.271 1.00 0.00 C ATOM 316 O CYS A 24 -3.687 -7.865 3.157 1.00 0.00 O ATOM 317 CB CYS A 24 -1.151 -6.221 2.101 1.00 0.00 C ATOM 318 SG CYS A 24 0.265 -7.334 2.374 1.00 0.00 S ATOM 0 H CYS A 24 -3.403 -5.126 1.837 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.032 -7.279 0.452 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.824 -5.377 1.494 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.472 -5.817 3.061 1.00 0.00 H new ATOM 0 HG CYS A 24 1.373 -6.684 2.174 1.00 0.00 H new ATOM 323 N ASP A 25 -2.337 -9.242 1.998 1.00 0.00 N ATOM 324 CA ASP A 25 -2.733 -10.433 2.741 1.00 0.00 C ATOM 325 C ASP A 25 -1.765 -10.706 3.887 1.00 0.00 C ATOM 326 O ASP A 25 -1.416 -11.856 4.160 1.00 0.00 O ATOM 327 CB ASP A 25 -2.795 -11.644 1.809 1.00 0.00 C ATOM 328 CG ASP A 25 -3.987 -12.536 2.095 1.00 0.00 C ATOM 329 OD1 ASP A 25 -5.131 -12.043 2.007 1.00 0.00 O ATOM 330 OD2 ASP A 25 -3.776 -13.726 2.407 1.00 0.00 O ATOM 0 H ASP A 25 -1.645 -9.411 1.268 1.00 0.00 H new ATOM 0 HA ASP A 25 -3.723 -10.257 3.161 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -2.842 -11.301 0.775 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -1.878 -12.224 1.911 1.00 0.00 H new ATOM 335 N THR A 26 -1.331 -9.642 4.555 1.00 0.00 N ATOM 336 CA THR A 26 -0.400 -9.766 5.670 1.00 0.00 C ATOM 337 C THR A 26 -0.457 -8.539 6.573 1.00 0.00 C ATOM 338 O THR A 26 -0.890 -8.621 7.722 1.00 0.00 O ATOM 339 CB THR A 26 1.046 -9.960 5.176 1.00 0.00 C ATOM 340 OG1 THR A 26 1.074 -9.997 3.745 1.00 0.00 O ATOM 341 CG2 THR A 26 1.640 -11.244 5.734 1.00 0.00 C ATOM 0 H THR A 26 -1.610 -8.684 4.343 1.00 0.00 H new ATOM 0 HA THR A 26 -0.703 -10.646 6.238 1.00 0.00 H new ATOM 0 HB THR A 26 1.643 -9.119 5.528 1.00 0.00 H new ATOM 0 HG1 THR A 26 0.931 -9.094 3.392 1.00 0.00 H new ATOM 0 HG21 THR A 26 2.661 -11.360 5.372 1.00 0.00 H new ATOM 0 HG22 THR A 26 1.644 -11.200 6.823 1.00 0.00 H new ATOM 0 HG23 THR A 26 1.041 -12.094 5.408 1.00 0.00 H new ATOM 349 N CYS A 27 -0.018 -7.401 6.045 1.00 0.00 N ATOM 350 CA CYS A 27 -0.018 -6.156 6.803 1.00 0.00 C ATOM 351 C CYS A 27 -1.339 -5.412 6.625 1.00 0.00 C ATOM 352 O CYS A 27 -2.297 -5.950 6.071 1.00 0.00 O ATOM 353 CB CYS A 27 1.145 -5.265 6.361 1.00 0.00 C ATOM 354 SG CYS A 27 0.974 -4.601 4.674 1.00 0.00 S ATOM 0 H CYS A 27 0.342 -7.316 5.095 1.00 0.00 H new ATOM 0 HA CYS A 27 0.102 -6.402 7.858 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.237 -4.433 7.060 1.00 0.00 H new ATOM 0 HB3 CYS A 27 2.071 -5.837 6.423 1.00 0.00 H new ATOM 0 HG CYS A 27 0.764 -5.578 3.842 1.00 0.00 H new ATOM 359 N SER A 28 -1.381 -4.171 7.098 1.00 0.00 N ATOM 360 CA SER A 28 -2.584 -3.353 6.995 1.00 0.00 C ATOM 361 C SER A 28 -2.316 -2.094 6.176 1.00 0.00 C ATOM 362 O SER A 28 -2.512 -0.976 6.654 1.00 0.00 O ATOM 363 CB SER A 28 -3.088 -2.971 8.388 1.00 0.00 C ATOM 364 OG SER A 28 -4.496 -2.816 8.396 1.00 0.00 O ATOM 0 H SER A 28 -0.596 -3.709 7.557 1.00 0.00 H new ATOM 0 HA SER A 28 -3.350 -3.940 6.488 1.00 0.00 H new ATOM 0 HB2 SER A 28 -2.799 -3.739 9.106 1.00 0.00 H new ATOM 0 HB3 SER A 28 -2.615 -2.042 8.707 1.00 0.00 H new ATOM 0 HG SER A 28 -4.793 -2.573 9.298 1.00 0.00 H new ATOM 370 N ARG A 29 -1.868 -2.284 4.940 1.00 0.00 N ATOM 371 CA ARG A 29 -1.572 -1.165 4.053 1.00 0.00 C ATOM 372 C ARG A 29 -2.163 -1.399 2.666 1.00 0.00 C ATOM 373 O ARG A 29 -2.114 -2.510 2.138 1.00 0.00 O ATOM 374 CB ARG A 29 -0.060 -0.957 3.947 1.00 0.00 C ATOM 375 CG ARG A 29 0.648 -0.932 5.292 1.00 0.00 C ATOM 376 CD ARG A 29 1.701 0.163 5.346 1.00 0.00 C ATOM 377 NE ARG A 29 1.164 1.414 5.876 1.00 0.00 N ATOM 378 CZ ARG A 29 0.814 1.584 7.146 1.00 0.00 C ATOM 379 NH1 ARG A 29 0.945 0.589 8.012 1.00 0.00 N ATOM 380 NH2 ARG A 29 0.333 2.752 7.552 1.00 0.00 N ATOM 0 H ARG A 29 -1.702 -3.203 4.529 1.00 0.00 H new ATOM 0 HA ARG A 29 -2.026 -0.269 4.476 1.00 0.00 H new ATOM 0 HB2 ARG A 29 0.366 -1.754 3.337 1.00 0.00 H new ATOM 0 HB3 ARG A 29 0.133 -0.019 3.427 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -0.082 -0.776 6.086 1.00 0.00 H new ATOM 0 HG3 ARG A 29 1.117 -1.899 5.476 1.00 0.00 H new ATOM 0 HD2 ARG A 29 2.534 -0.166 5.967 1.00 0.00 H new ATOM 0 HD3 ARG A 29 2.098 0.334 4.345 1.00 0.00 H new ATOM 0 HE ARG A 29 1.052 2.200 5.236 1.00 0.00 H new ATOM 0 HH11 ARG A 29 1.315 -0.310 7.704 1.00 0.00 H new ATOM 0 HH12 ARG A 29 0.675 0.722 8.987 1.00 0.00 H new ATOM 0 HH21 ARG A 29 0.232 3.520 6.889 1.00 0.00 H new ATOM 0 HH22 ARG A 29 0.064 2.882 8.527 1.00 0.00 H new ATOM 394 N VAL A 30 -2.722 -0.344 2.082 1.00 0.00 N ATOM 395 CA VAL A 30 -3.322 -0.434 0.756 1.00 0.00 C ATOM 396 C VAL A 30 -2.454 0.258 -0.289 1.00 0.00 C ATOM 397 O VAL A 30 -1.733 1.207 0.019 1.00 0.00 O ATOM 398 CB VAL A 30 -4.730 0.192 0.733 1.00 0.00 C ATOM 399 CG1 VAL A 30 -5.660 -0.552 1.680 1.00 0.00 C ATOM 400 CG2 VAL A 30 -4.661 1.669 1.091 1.00 0.00 C ATOM 0 H VAL A 30 -2.772 0.582 2.506 1.00 0.00 H new ATOM 0 HA VAL A 30 -3.399 -1.494 0.516 1.00 0.00 H new ATOM 0 HB VAL A 30 -5.132 0.104 -0.276 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -6.650 -0.096 1.651 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -5.732 -1.596 1.374 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -5.265 -0.498 2.695 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -5.664 2.096 1.070 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -4.239 1.782 2.090 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -4.030 2.189 0.370 1.00 0.00 H new ATOM 410 N TYR A 31 -2.528 -0.223 -1.524 1.00 0.00 N ATOM 411 CA TYR A 31 -1.747 0.348 -2.615 1.00 0.00 C ATOM 412 C TYR A 31 -2.486 0.212 -3.943 1.00 0.00 C ATOM 413 O TYR A 31 -3.034 -0.845 -4.257 1.00 0.00 O ATOM 414 CB TYR A 31 -0.382 -0.337 -2.706 1.00 0.00 C ATOM 415 CG TYR A 31 0.376 -0.350 -1.398 1.00 0.00 C ATOM 416 CD1 TYR A 31 1.196 0.712 -1.036 1.00 0.00 C ATOM 417 CD2 TYR A 31 0.272 -1.425 -0.523 1.00 0.00 C ATOM 418 CE1 TYR A 31 1.891 0.703 0.157 1.00 0.00 C ATOM 419 CE2 TYR A 31 0.963 -1.441 0.673 1.00 0.00 C ATOM 420 CZ TYR A 31 1.771 -0.375 1.008 1.00 0.00 C ATOM 421 OH TYR A 31 2.461 -0.387 2.199 1.00 0.00 O ATOM 0 H TYR A 31 -3.121 -1.007 -1.795 1.00 0.00 H new ATOM 0 HA TYR A 31 -1.601 1.408 -2.408 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -0.522 -1.363 -3.046 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.220 0.170 -3.460 1.00 0.00 H new ATOM 0 HD1 TYR A 31 1.291 1.559 -1.699 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -0.360 -2.262 -0.783 1.00 0.00 H new ATOM 0 HE1 TYR A 31 2.525 1.536 0.422 1.00 0.00 H new ATOM 0 HE2 TYR A 31 0.871 -2.284 1.342 1.00 0.00 H new ATOM 0 HH TYR A 31 2.983 0.438 2.283 1.00 0.00 H new ATOM 431 N HIS A 32 -2.495 1.290 -4.721 1.00 0.00 N ATOM 432 CA HIS A 32 -3.165 1.293 -6.016 1.00 0.00 C ATOM 433 C HIS A 32 -2.608 0.196 -6.918 1.00 0.00 C ATOM 434 O HIS A 32 -1.713 -0.553 -6.523 1.00 0.00 O ATOM 435 CB HIS A 32 -3.007 2.655 -6.693 1.00 0.00 C ATOM 436 CG HIS A 32 -4.073 3.638 -6.318 1.00 0.00 C ATOM 437 ND1 HIS A 32 -3.899 5.003 -6.396 1.00 0.00 N ATOM 438 CD2 HIS A 32 -5.332 3.446 -5.860 1.00 0.00 C ATOM 439 CE1 HIS A 32 -5.005 5.609 -6.002 1.00 0.00 C ATOM 440 NE2 HIS A 32 -5.890 4.687 -5.672 1.00 0.00 N ATOM 0 H HIS A 32 -2.046 2.173 -4.477 1.00 0.00 H new ATOM 0 HA HIS A 32 -4.225 1.099 -5.849 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -2.034 3.070 -6.432 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -3.016 2.517 -7.774 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -5.809 2.495 -5.677 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -5.159 6.677 -5.958 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -6.835 4.867 -5.332 1.00 0.00 H new ATOM 448 N LEU A 33 -3.142 0.105 -8.131 1.00 0.00 N ATOM 449 CA LEU A 33 -2.699 -0.901 -9.089 1.00 0.00 C ATOM 450 C LEU A 33 -1.568 -0.363 -9.960 1.00 0.00 C ATOM 451 O LEU A 33 -0.759 -1.128 -10.486 1.00 0.00 O ATOM 452 CB LEU A 33 -3.868 -1.345 -9.970 1.00 0.00 C ATOM 453 CG LEU A 33 -4.752 -2.457 -9.403 1.00 0.00 C ATOM 454 CD1 LEU A 33 -5.934 -2.721 -10.323 1.00 0.00 C ATOM 455 CD2 LEU A 33 -3.941 -3.728 -9.195 1.00 0.00 C ATOM 0 H LEU A 33 -3.883 0.716 -8.474 1.00 0.00 H new ATOM 0 HA LEU A 33 -2.326 -1.759 -8.530 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -4.495 -0.477 -10.171 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -3.469 -1.679 -10.928 1.00 0.00 H new ATOM 0 HG LEU A 33 -5.137 -2.132 -8.436 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -6.552 -3.515 -9.903 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -6.528 -1.813 -10.421 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -5.570 -3.025 -11.305 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -4.585 -4.509 -8.791 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -3.528 -4.056 -10.149 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -3.128 -3.531 -8.496 1.00 0.00 H new ATOM 467 N ASP A 34 -1.516 0.956 -10.105 1.00 0.00 N ATOM 468 CA ASP A 34 -0.481 1.597 -10.908 1.00 0.00 C ATOM 469 C ASP A 34 0.609 2.188 -10.020 1.00 0.00 C ATOM 470 O ASP A 34 1.725 2.442 -10.474 1.00 0.00 O ATOM 471 CB ASP A 34 -1.091 2.692 -11.784 1.00 0.00 C ATOM 472 CG ASP A 34 -1.907 2.129 -12.931 1.00 0.00 C ATOM 473 OD1 ASP A 34 -2.431 1.004 -12.790 1.00 0.00 O ATOM 474 OD2 ASP A 34 -2.022 2.813 -13.969 1.00 0.00 O ATOM 0 H ASP A 34 -2.179 1.603 -9.677 1.00 0.00 H new ATOM 0 HA ASP A 34 -0.031 0.838 -11.548 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -1.725 3.332 -11.171 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -0.294 3.320 -12.183 1.00 0.00 H new ATOM 479 N CYS A 35 0.279 2.404 -8.751 1.00 0.00 N ATOM 480 CA CYS A 35 1.228 2.966 -7.798 1.00 0.00 C ATOM 481 C CYS A 35 1.876 1.866 -6.963 1.00 0.00 C ATOM 482 O CYS A 35 1.790 1.872 -5.734 1.00 0.00 O ATOM 483 CB CYS A 35 0.528 3.972 -6.882 1.00 0.00 C ATOM 484 SG CYS A 35 -0.523 5.173 -7.761 1.00 0.00 S ATOM 0 H CYS A 35 -0.640 2.198 -8.359 1.00 0.00 H new ATOM 0 HA CYS A 35 2.009 3.479 -8.360 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.084 3.428 -6.163 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.282 4.514 -6.312 1.00 0.00 H new ATOM 0 HG CYS A 35 -1.732 5.122 -7.285 1.00 0.00 H new ATOM 489 N LEU A 36 2.525 0.923 -7.638 1.00 0.00 N ATOM 490 CA LEU A 36 3.189 -0.184 -6.958 1.00 0.00 C ATOM 491 C LEU A 36 4.677 -0.214 -7.293 1.00 0.00 C ATOM 492 O LEU A 36 5.176 0.640 -8.025 1.00 0.00 O ATOM 493 CB LEU A 36 2.539 -1.512 -7.351 1.00 0.00 C ATOM 494 CG LEU A 36 1.225 -1.850 -6.647 1.00 0.00 C ATOM 495 CD1 LEU A 36 0.673 -3.174 -7.153 1.00 0.00 C ATOM 496 CD2 LEU A 36 1.424 -1.895 -5.139 1.00 0.00 C ATOM 0 H LEU A 36 2.605 0.903 -8.655 1.00 0.00 H new ATOM 0 HA LEU A 36 3.080 -0.037 -5.883 1.00 0.00 H new ATOM 0 HB2 LEU A 36 2.360 -1.502 -8.426 1.00 0.00 H new ATOM 0 HB3 LEU A 36 3.250 -2.314 -7.154 1.00 0.00 H new ATOM 0 HG LEU A 36 0.501 -1.067 -6.875 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -0.263 -3.398 -6.640 1.00 0.00 H new ATOM 0 HD12 LEU A 36 0.492 -3.107 -8.226 1.00 0.00 H new ATOM 0 HD13 LEU A 36 1.394 -3.968 -6.956 1.00 0.00 H new ATOM 0 HD21 LEU A 36 0.478 -2.137 -4.654 1.00 0.00 H new ATOM 0 HD22 LEU A 36 2.164 -2.657 -4.892 1.00 0.00 H new ATOM 0 HD23 LEU A 36 1.773 -0.924 -4.789 1.00 0.00 H new ATOM 508 N ASP A 37 5.379 -1.205 -6.753 1.00 0.00 N ATOM 509 CA ASP A 37 6.809 -1.349 -6.996 1.00 0.00 C ATOM 510 C ASP A 37 7.223 -2.817 -6.953 1.00 0.00 C ATOM 511 O ASP A 37 7.469 -3.386 -5.890 1.00 0.00 O ATOM 512 CB ASP A 37 7.607 -0.551 -5.964 1.00 0.00 C ATOM 513 CG ASP A 37 8.771 0.197 -6.584 1.00 0.00 C ATOM 514 OD1 ASP A 37 8.554 0.904 -7.590 1.00 0.00 O ATOM 515 OD2 ASP A 37 9.900 0.075 -6.063 1.00 0.00 O ATOM 0 H ASP A 37 4.980 -1.920 -6.144 1.00 0.00 H new ATOM 0 HA ASP A 37 7.024 -0.958 -7.991 1.00 0.00 H new ATOM 0 HB2 ASP A 37 6.946 0.159 -5.468 1.00 0.00 H new ATOM 0 HB3 ASP A 37 7.982 -1.228 -5.196 1.00 0.00 H new ATOM 520 N PRO A 38 7.301 -3.445 -8.135 1.00 0.00 N ATOM 521 CA PRO A 38 7.010 -2.777 -9.407 1.00 0.00 C ATOM 522 C PRO A 38 5.528 -2.453 -9.567 1.00 0.00 C ATOM 523 O PRO A 38 4.680 -2.925 -8.809 1.00 0.00 O ATOM 524 CB PRO A 38 7.448 -3.804 -10.455 1.00 0.00 C ATOM 525 CG PRO A 38 7.344 -5.119 -9.764 1.00 0.00 C ATOM 526 CD PRO A 38 7.679 -4.856 -8.321 1.00 0.00 C ATOM 0 HA PRO A 38 7.521 -1.818 -9.489 1.00 0.00 H new ATOM 0 HB2 PRO A 38 6.807 -3.768 -11.336 1.00 0.00 H new ATOM 0 HB3 PRO A 38 8.467 -3.614 -10.794 1.00 0.00 H new ATOM 0 HG2 PRO A 38 6.341 -5.533 -9.862 1.00 0.00 H new ATOM 0 HG3 PRO A 38 8.032 -5.844 -10.199 1.00 0.00 H new ATOM 0 HD2 PRO A 38 7.122 -5.513 -7.653 1.00 0.00 H new ATOM 0 HD3 PRO A 38 8.738 -5.019 -8.118 1.00 0.00 H new ATOM 534 N PRO A 39 5.207 -1.630 -10.575 1.00 0.00 N ATOM 535 CA PRO A 39 3.826 -1.226 -10.858 1.00 0.00 C ATOM 536 C PRO A 39 2.985 -2.376 -11.399 1.00 0.00 C ATOM 537 O PRO A 39 3.511 -3.320 -11.990 1.00 0.00 O ATOM 538 CB PRO A 39 3.986 -0.135 -11.920 1.00 0.00 C ATOM 539 CG PRO A 39 5.285 -0.440 -12.584 1.00 0.00 C ATOM 540 CD PRO A 39 6.166 -1.030 -11.518 1.00 0.00 C ATOM 0 HA PRO A 39 3.307 -0.893 -9.959 1.00 0.00 H new ATOM 0 HB2 PRO A 39 3.163 -0.154 -12.634 1.00 0.00 H new ATOM 0 HB3 PRO A 39 3.995 0.858 -11.470 1.00 0.00 H new ATOM 0 HG2 PRO A 39 5.147 -1.140 -13.408 1.00 0.00 H new ATOM 0 HG3 PRO A 39 5.730 0.462 -13.003 1.00 0.00 H new ATOM 0 HD2 PRO A 39 6.847 -1.776 -11.927 1.00 0.00 H new ATOM 0 HD3 PRO A 39 6.779 -0.268 -11.037 1.00 0.00 H new ATOM 548 N LEU A 40 1.675 -2.292 -11.195 1.00 0.00 N ATOM 549 CA LEU A 40 0.759 -3.327 -11.663 1.00 0.00 C ATOM 550 C LEU A 40 -0.218 -2.765 -12.691 1.00 0.00 C ATOM 551 O LEU A 40 -0.182 -1.577 -13.013 1.00 0.00 O ATOM 552 CB LEU A 40 -0.011 -3.925 -10.485 1.00 0.00 C ATOM 553 CG LEU A 40 0.499 -5.270 -9.964 1.00 0.00 C ATOM 554 CD1 LEU A 40 -0.337 -5.735 -8.781 1.00 0.00 C ATOM 555 CD2 LEU A 40 0.484 -6.312 -11.073 1.00 0.00 C ATOM 0 H LEU A 40 1.223 -1.518 -10.709 1.00 0.00 H new ATOM 0 HA LEU A 40 1.348 -4.111 -12.139 1.00 0.00 H new ATOM 0 HB2 LEU A 40 0.008 -3.209 -9.663 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -1.053 -4.044 -10.781 1.00 0.00 H new ATOM 0 HG LEU A 40 1.528 -5.142 -9.628 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.040 -6.693 -8.423 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.275 -4.999 -7.980 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -1.376 -5.847 -9.091 1.00 0.00 H new ATOM 0 HD21 LEU A 40 0.850 -7.262 -10.684 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.535 -6.438 -11.440 1.00 0.00 H new ATOM 0 HD23 LEU A 40 1.126 -5.983 -11.890 1.00 0.00 H new ATOM 567 N LYS A 41 -1.092 -3.626 -13.201 1.00 0.00 N ATOM 568 CA LYS A 41 -2.082 -3.216 -14.190 1.00 0.00 C ATOM 569 C LYS A 41 -3.429 -3.878 -13.917 1.00 0.00 C ATOM 570 O LYS A 41 -4.385 -3.219 -13.505 1.00 0.00 O ATOM 571 CB LYS A 41 -1.603 -3.571 -15.599 1.00 0.00 C ATOM 572 CG LYS A 41 -2.541 -3.100 -16.697 1.00 0.00 C ATOM 573 CD LYS A 41 -1.783 -2.415 -17.822 1.00 0.00 C ATOM 574 CE LYS A 41 -2.704 -2.060 -18.979 1.00 0.00 C ATOM 575 NZ LYS A 41 -2.464 -2.927 -20.165 1.00 0.00 N ATOM 0 H LYS A 41 -1.135 -4.613 -12.946 1.00 0.00 H new ATOM 0 HA LYS A 41 -2.206 -2.136 -14.117 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -0.619 -3.132 -15.760 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -1.485 -4.652 -15.672 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -3.093 -3.951 -17.095 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -3.275 -2.411 -16.279 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -1.307 -1.510 -17.443 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -0.987 -3.069 -18.177 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -3.742 -2.159 -18.661 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -2.554 -1.016 -19.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -3.111 -2.653 -20.932 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -1.481 -2.814 -20.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -2.632 -3.921 -19.908 1.00 0.00 H new ATOM 589 N THR A 42 -3.499 -5.185 -14.148 1.00 0.00 N ATOM 590 CA THR A 42 -4.728 -5.936 -13.927 1.00 0.00 C ATOM 591 C THR A 42 -4.752 -6.553 -12.533 1.00 0.00 C ATOM 592 O THR A 42 -3.888 -6.269 -11.704 1.00 0.00 O ATOM 593 CB THR A 42 -4.900 -7.053 -14.974 1.00 0.00 C ATOM 594 OG1 THR A 42 -3.948 -8.096 -14.738 1.00 0.00 O ATOM 595 CG2 THR A 42 -4.722 -6.506 -16.382 1.00 0.00 C ATOM 0 H THR A 42 -2.718 -5.746 -14.488 1.00 0.00 H new ATOM 0 HA THR A 42 -5.552 -5.229 -14.023 1.00 0.00 H new ATOM 0 HB THR A 42 -5.909 -7.455 -14.882 1.00 0.00 H new ATOM 0 HG1 THR A 42 -4.065 -8.803 -15.407 1.00 0.00 H new ATOM 0 HG21 THR A 42 -4.848 -7.313 -17.104 1.00 0.00 H new ATOM 0 HG22 THR A 42 -5.467 -5.732 -16.569 1.00 0.00 H new ATOM 0 HG23 THR A 42 -3.724 -6.081 -16.484 1.00 0.00 H new ATOM 603 N ILE A 43 -5.746 -7.398 -12.283 1.00 0.00 N ATOM 604 CA ILE A 43 -5.881 -8.057 -10.990 1.00 0.00 C ATOM 605 C ILE A 43 -4.807 -9.122 -10.801 1.00 0.00 C ATOM 606 O ILE A 43 -4.774 -10.137 -11.498 1.00 0.00 O ATOM 607 CB ILE A 43 -7.268 -8.708 -10.831 1.00 0.00 C ATOM 608 CG1 ILE A 43 -8.370 -7.662 -11.009 1.00 0.00 C ATOM 609 CG2 ILE A 43 -7.384 -9.382 -9.472 1.00 0.00 C ATOM 610 CD1 ILE A 43 -9.764 -8.250 -11.026 1.00 0.00 C ATOM 0 H ILE A 43 -6.470 -7.643 -12.959 1.00 0.00 H new ATOM 0 HA ILE A 43 -5.762 -7.286 -10.229 1.00 0.00 H new ATOM 0 HB ILE A 43 -7.387 -9.468 -11.603 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -8.302 -6.933 -10.202 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -8.201 -7.122 -11.941 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -8.370 -9.837 -9.375 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -6.618 -10.152 -9.381 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -7.248 -8.640 -8.685 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -10.494 -7.451 -11.155 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -9.850 -8.958 -11.850 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -9.953 -8.765 -10.084 1.00 0.00 H new ATOM 622 N PRO A 44 -3.907 -8.890 -9.834 1.00 0.00 N ATOM 623 CA PRO A 44 -2.815 -9.820 -9.529 1.00 0.00 C ATOM 624 C PRO A 44 -3.315 -11.111 -8.889 1.00 0.00 C ATOM 625 O PRO A 44 -3.293 -11.259 -7.667 1.00 0.00 O ATOM 626 CB PRO A 44 -1.946 -9.036 -8.542 1.00 0.00 C ATOM 627 CG PRO A 44 -2.879 -8.063 -7.906 1.00 0.00 C ATOM 628 CD PRO A 44 -3.885 -7.702 -8.964 1.00 0.00 C ATOM 0 HA PRO A 44 -2.285 -10.135 -10.428 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -1.496 -9.696 -7.800 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -1.129 -8.526 -9.052 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -3.368 -8.502 -7.036 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -2.344 -7.179 -7.558 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -4.866 -7.501 -8.534 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -3.588 -6.808 -9.512 1.00 0.00 H new ATOM 636 N LYS A 45 -3.766 -12.043 -9.722 1.00 0.00 N ATOM 637 CA LYS A 45 -4.270 -13.322 -9.238 1.00 0.00 C ATOM 638 C LYS A 45 -3.264 -13.986 -8.303 1.00 0.00 C ATOM 639 O LYS A 45 -2.079 -13.655 -8.316 1.00 0.00 O ATOM 640 CB LYS A 45 -4.577 -14.251 -10.415 1.00 0.00 C ATOM 641 CG LYS A 45 -6.000 -14.130 -10.930 1.00 0.00 C ATOM 642 CD LYS A 45 -6.219 -14.980 -12.170 1.00 0.00 C ATOM 643 CE LYS A 45 -7.270 -14.372 -13.086 1.00 0.00 C ATOM 644 NZ LYS A 45 -8.588 -14.240 -12.406 1.00 0.00 N ATOM 0 H LYS A 45 -3.793 -11.936 -10.736 1.00 0.00 H new ATOM 0 HA LYS A 45 -5.188 -13.134 -8.681 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -3.885 -14.033 -11.229 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -4.396 -15.282 -10.110 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -6.697 -14.436 -10.150 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -6.217 -13.087 -11.160 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -5.279 -15.083 -12.712 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -6.529 -15.983 -11.875 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -6.935 -13.391 -13.422 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -7.380 -14.993 -13.975 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -9.301 -13.918 -13.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -8.872 -15.162 -12.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -8.512 -13.548 -11.634 1.00 0.00 H new ATOM 658 N GLY A 46 -3.744 -14.924 -7.493 1.00 0.00 N ATOM 659 CA GLY A 46 -2.873 -15.619 -6.564 1.00 0.00 C ATOM 660 C GLY A 46 -2.535 -14.780 -5.347 1.00 0.00 C ATOM 661 O GLY A 46 -2.687 -13.559 -5.365 1.00 0.00 O ATOM 0 H GLY A 46 -4.721 -15.215 -7.464 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.353 -16.543 -6.242 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -1.952 -15.900 -7.075 1.00 0.00 H new ATOM 665 N MET A 47 -2.077 -15.437 -4.286 1.00 0.00 N ATOM 666 CA MET A 47 -1.718 -14.743 -3.055 1.00 0.00 C ATOM 667 C MET A 47 -0.755 -13.595 -3.339 1.00 0.00 C ATOM 668 O MET A 47 0.435 -13.813 -3.568 1.00 0.00 O ATOM 669 CB MET A 47 -1.087 -15.719 -2.060 1.00 0.00 C ATOM 670 CG MET A 47 -0.692 -15.072 -0.742 1.00 0.00 C ATOM 671 SD MET A 47 -0.570 -16.263 0.607 1.00 0.00 S ATOM 672 CE MET A 47 0.856 -15.631 1.488 1.00 0.00 C ATOM 0 H MET A 47 -1.946 -16.448 -4.254 1.00 0.00 H new ATOM 0 HA MET A 47 -2.629 -14.331 -2.621 1.00 0.00 H new ATOM 0 HB2 MET A 47 -1.790 -16.528 -1.862 1.00 0.00 H new ATOM 0 HB3 MET A 47 -0.204 -16.168 -2.514 1.00 0.00 H new ATOM 0 HG2 MET A 47 0.266 -14.566 -0.863 1.00 0.00 H new ATOM 0 HG3 MET A 47 -1.425 -14.308 -0.482 1.00 0.00 H new ATOM 0 HE1 MET A 47 1.081 -16.283 2.332 1.00 0.00 H new ATOM 0 HE2 MET A 47 1.714 -15.598 0.816 1.00 0.00 H new ATOM 0 HE3 MET A 47 0.642 -14.626 1.853 1.00 0.00 H new ATOM 682 N TRP A 48 -1.276 -12.374 -3.324 1.00 0.00 N ATOM 683 CA TRP A 48 -0.462 -11.191 -3.580 1.00 0.00 C ATOM 684 C TRP A 48 -0.016 -10.543 -2.274 1.00 0.00 C ATOM 685 O TRP A 48 -0.744 -10.564 -1.281 1.00 0.00 O ATOM 686 CB TRP A 48 -1.242 -10.183 -4.424 1.00 0.00 C ATOM 687 CG TRP A 48 -0.434 -8.982 -4.813 1.00 0.00 C ATOM 688 CD1 TRP A 48 0.394 -8.865 -5.893 1.00 0.00 C ATOM 689 CD2 TRP A 48 -0.375 -7.729 -4.123 1.00 0.00 C ATOM 690 NE1 TRP A 48 0.963 -7.615 -5.916 1.00 0.00 N ATOM 691 CE2 TRP A 48 0.508 -6.898 -4.841 1.00 0.00 C ATOM 692 CE3 TRP A 48 -0.983 -7.226 -2.969 1.00 0.00 C ATOM 693 CZ2 TRP A 48 0.796 -5.596 -4.442 1.00 0.00 C ATOM 694 CZ3 TRP A 48 -0.696 -5.934 -2.574 1.00 0.00 C ATOM 695 CH2 TRP A 48 0.186 -5.130 -3.308 1.00 0.00 C ATOM 0 H TRP A 48 -2.259 -12.177 -3.137 1.00 0.00 H new ATOM 0 HA TRP A 48 0.426 -11.504 -4.129 1.00 0.00 H new ATOM 0 HB2 TRP A 48 -1.602 -10.677 -5.326 1.00 0.00 H new ATOM 0 HB3 TRP A 48 -2.120 -9.856 -3.867 1.00 0.00 H new ATOM 0 HD1 TRP A 48 0.575 -9.641 -6.622 1.00 0.00 H new ATOM 0 HE1 TRP A 48 1.618 -7.275 -6.620 1.00 0.00 H new ATOM 0 HE3 TRP A 48 -1.665 -7.837 -2.396 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 1.476 -4.975 -5.007 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 -1.160 -5.536 -1.683 1.00 0.00 H new ATOM 0 HH2 TRP A 48 0.389 -4.123 -2.973 1.00 0.00 H new ATOM 706 N ILE A 49 1.182 -9.969 -2.282 1.00 0.00 N ATOM 707 CA ILE A 49 1.722 -9.313 -1.098 1.00 0.00 C ATOM 708 C ILE A 49 2.456 -8.029 -1.467 1.00 0.00 C ATOM 709 O ILE A 49 3.322 -8.025 -2.342 1.00 0.00 O ATOM 710 CB ILE A 49 2.685 -10.240 -0.332 1.00 0.00 C ATOM 711 CG1 ILE A 49 1.988 -11.554 0.024 1.00 0.00 C ATOM 712 CG2 ILE A 49 3.199 -9.549 0.922 1.00 0.00 C ATOM 713 CD1 ILE A 49 2.908 -12.573 0.659 1.00 0.00 C ATOM 0 H ILE A 49 1.797 -9.945 -3.095 1.00 0.00 H new ATOM 0 HA ILE A 49 0.875 -9.072 -0.456 1.00 0.00 H new ATOM 0 HB ILE A 49 3.537 -10.466 -0.974 1.00 0.00 H new ATOM 0 HG12 ILE A 49 1.164 -11.346 0.706 1.00 0.00 H new ATOM 0 HG13 ILE A 49 1.553 -11.982 -0.879 1.00 0.00 H new ATOM 0 HG21 ILE A 49 3.878 -10.216 1.453 1.00 0.00 H new ATOM 0 HG22 ILE A 49 3.729 -8.638 0.644 1.00 0.00 H new ATOM 0 HG23 ILE A 49 2.359 -9.297 1.569 1.00 0.00 H new ATOM 0 HD11 ILE A 49 2.346 -13.479 0.885 1.00 0.00 H new ATOM 0 HD12 ILE A 49 3.719 -12.810 -0.030 1.00 0.00 H new ATOM 0 HD13 ILE A 49 3.323 -12.164 1.580 1.00 0.00 H new ATOM 725 N CYS A 50 2.105 -6.939 -0.792 1.00 0.00 N ATOM 726 CA CYS A 50 2.730 -5.647 -1.047 1.00 0.00 C ATOM 727 C CYS A 50 4.251 -5.757 -0.985 1.00 0.00 C ATOM 728 O CYS A 50 4.809 -6.625 -0.314 1.00 0.00 O ATOM 729 CB CYS A 50 2.241 -4.611 -0.033 1.00 0.00 C ATOM 730 SG CYS A 50 2.912 -4.839 1.646 1.00 0.00 S ATOM 0 H CYS A 50 1.391 -6.925 -0.064 1.00 0.00 H new ATOM 0 HA CYS A 50 2.447 -5.326 -2.049 1.00 0.00 H new ATOM 0 HB2 CYS A 50 2.510 -3.616 -0.388 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.153 -4.650 0.014 1.00 0.00 H new ATOM 0 HG CYS A 50 1.960 -4.688 2.518 1.00 0.00 H new ATOM 735 N PRO A 51 4.939 -4.855 -1.701 1.00 0.00 N ATOM 736 CA PRO A 51 6.404 -4.829 -1.743 1.00 0.00 C ATOM 737 C PRO A 51 7.015 -4.387 -0.417 1.00 0.00 C ATOM 738 O PRO A 51 8.216 -4.539 -0.195 1.00 0.00 O ATOM 739 CB PRO A 51 6.710 -3.806 -2.840 1.00 0.00 C ATOM 740 CG PRO A 51 5.514 -2.918 -2.873 1.00 0.00 C ATOM 741 CD PRO A 51 4.340 -3.791 -2.524 1.00 0.00 C ATOM 0 HA PRO A 51 6.823 -5.817 -1.934 1.00 0.00 H new ATOM 0 HB2 PRO A 51 7.615 -3.243 -2.615 1.00 0.00 H new ATOM 0 HB3 PRO A 51 6.869 -4.293 -3.802 1.00 0.00 H new ATOM 0 HG2 PRO A 51 5.616 -2.099 -2.161 1.00 0.00 H new ATOM 0 HG3 PRO A 51 5.388 -2.470 -3.859 1.00 0.00 H new ATOM 0 HD2 PRO A 51 3.578 -3.239 -1.974 1.00 0.00 H new ATOM 0 HD3 PRO A 51 3.860 -4.195 -3.416 1.00 0.00 H new ATOM 749 N ARG A 52 6.180 -3.842 0.461 1.00 0.00 N ATOM 750 CA ARG A 52 6.638 -3.377 1.765 1.00 0.00 C ATOM 751 C ARG A 52 6.844 -4.551 2.718 1.00 0.00 C ATOM 752 O ARG A 52 7.623 -4.464 3.668 1.00 0.00 O ATOM 753 CB ARG A 52 5.632 -2.392 2.362 1.00 0.00 C ATOM 754 CG ARG A 52 6.265 -1.106 2.866 1.00 0.00 C ATOM 755 CD ARG A 52 6.561 -1.178 4.356 1.00 0.00 C ATOM 756 NE ARG A 52 7.713 -0.359 4.726 1.00 0.00 N ATOM 757 CZ ARG A 52 8.960 -0.641 4.366 1.00 0.00 C ATOM 758 NH1 ARG A 52 9.216 -1.715 3.632 1.00 0.00 N ATOM 759 NH2 ARG A 52 9.956 0.152 4.741 1.00 0.00 N ATOM 0 H ARG A 52 5.182 -3.711 0.293 1.00 0.00 H new ATOM 0 HA ARG A 52 7.593 -2.870 1.627 1.00 0.00 H new ATOM 0 HB2 ARG A 52 4.884 -2.148 1.608 1.00 0.00 H new ATOM 0 HB3 ARG A 52 5.107 -2.876 3.186 1.00 0.00 H new ATOM 0 HG2 ARG A 52 7.188 -0.915 2.319 1.00 0.00 H new ATOM 0 HG3 ARG A 52 5.597 -0.268 2.667 1.00 0.00 H new ATOM 0 HD2 ARG A 52 5.686 -0.847 4.916 1.00 0.00 H new ATOM 0 HD3 ARG A 52 6.747 -2.214 4.639 1.00 0.00 H new ATOM 0 HE ARG A 52 7.551 0.474 5.291 1.00 0.00 H new ATOM 0 HH11 ARG A 52 8.454 -2.328 3.342 1.00 0.00 H new ATOM 0 HH12 ARG A 52 10.175 -1.928 3.357 1.00 0.00 H new ATOM 0 HH21 ARG A 52 9.764 0.979 5.306 1.00 0.00 H new ATOM 0 HH22 ARG A 52 10.913 -0.066 4.464 1.00 0.00 H new ATOM 773 N CYS A 53 6.140 -5.648 2.459 1.00 0.00 N ATOM 774 CA CYS A 53 6.244 -6.839 3.293 1.00 0.00 C ATOM 775 C CYS A 53 7.408 -7.717 2.844 1.00 0.00 C ATOM 776 O CYS A 53 8.265 -8.086 3.647 1.00 0.00 O ATOM 777 CB CYS A 53 4.940 -7.637 3.243 1.00 0.00 C ATOM 778 SG CYS A 53 3.659 -7.042 4.394 1.00 0.00 S ATOM 0 H CYS A 53 5.491 -5.737 1.677 1.00 0.00 H new ATOM 0 HA CYS A 53 6.428 -6.519 4.319 1.00 0.00 H new ATOM 0 HB2 CYS A 53 4.545 -7.604 2.228 1.00 0.00 H new ATOM 0 HB3 CYS A 53 5.157 -8.682 3.466 1.00 0.00 H new ATOM 0 HG CYS A 53 2.980 -6.087 3.831 1.00 0.00 H new ATOM 783 N GLN A 54 7.432 -8.048 1.557 1.00 0.00 N ATOM 784 CA GLN A 54 8.490 -8.883 1.003 1.00 0.00 C ATOM 785 C GLN A 54 9.865 -8.329 1.362 1.00 0.00 C ATOM 786 O GLN A 54 10.828 -9.081 1.512 1.00 0.00 O ATOM 787 CB GLN A 54 8.348 -8.981 -0.517 1.00 0.00 C ATOM 788 CG GLN A 54 7.024 -9.575 -0.968 1.00 0.00 C ATOM 789 CD GLN A 54 7.201 -10.760 -1.897 1.00 0.00 C ATOM 790 OE1 GLN A 54 8.016 -11.647 -1.641 1.00 0.00 O ATOM 791 NE2 GLN A 54 6.437 -10.781 -2.982 1.00 0.00 N ATOM 0 H GLN A 54 6.731 -7.750 0.879 1.00 0.00 H new ATOM 0 HA GLN A 54 8.396 -9.879 1.435 1.00 0.00 H new ATOM 0 HB2 GLN A 54 8.456 -7.986 -0.948 1.00 0.00 H new ATOM 0 HB3 GLN A 54 9.162 -9.589 -0.911 1.00 0.00 H new ATOM 0 HG2 GLN A 54 6.453 -9.886 -0.093 1.00 0.00 H new ATOM 0 HG3 GLN A 54 6.439 -8.807 -1.473 1.00 0.00 H new ATOM 0 HE21 GLN A 54 5.775 -10.024 -3.154 1.00 0.00 H new ATOM 0 HE22 GLN A 54 6.512 -11.554 -3.644 1.00 0.00 H new