USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 326 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 16 CYS SG : rot 39:sc= 0.343 USER MOD Set 1.2: A 34 CYS SG : rot -114:sc= -0.183! USER MOD Set 1.3: A 38 TYR OH : rot -118:sc= 0.0138 USER MOD Set 1.4: A 43 CYS SG : rot 140:sc= -2.12! USER MOD Set 2.1: A 8 CYS SG : rot 157:sc= 0.644! USER MOD Set 2.2: A 15 TYR OH : rot -122:sc= -0.807! USER MOD Set 2.3: A 21 CYS SG : rot 10:sc= -1.22 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -147:sc= 0.476 (180deg=-0.145) USER MOD Single : A 14 HIS : no HD1:sc= -0.557 X(o=-0.56,f=-0.17) USER MOD Single : A 18 LYS NZ :NH3+ 138:sc= -2.03! (180deg=-5.1!) USER MOD Single : A 28 GLN : amide:sc= -0.0126 X(o=-0.013,f=-0.16) USER MOD Single : A 29 THR OG1 : rot 8:sc= 0.237 USER MOD Single : A 31 SER OG : rot -11:sc= 0.441! USER MOD Single : A 32 CYS SG : rot 40:sc= 0.708 USER MOD ----------------------------------------------------------------- ATOM 73 N PHE A 5 0.225 12.628 -3.604 1.00 0.00 N ATOM 74 CA PHE A 5 -0.790 12.376 -2.540 1.00 0.00 C ATOM 75 C PHE A 5 -0.090 12.063 -1.213 1.00 0.00 C ATOM 76 O PHE A 5 0.899 12.677 -0.865 1.00 0.00 O ATOM 77 CB PHE A 5 -1.590 11.170 -3.033 1.00 0.00 C ATOM 78 CG PHE A 5 -2.155 11.465 -4.402 1.00 0.00 C ATOM 79 CD1 PHE A 5 -3.388 12.115 -4.521 1.00 0.00 C ATOM 80 CD2 PHE A 5 -1.448 11.088 -5.549 1.00 0.00 C ATOM 81 CE1 PHE A 5 -3.916 12.390 -5.788 1.00 0.00 C ATOM 82 CE2 PHE A 5 -1.975 11.363 -6.818 1.00 0.00 C ATOM 83 CZ PHE A 5 -3.209 12.013 -6.937 1.00 0.00 C ATOM 0 HA PHE A 5 -1.432 13.238 -2.362 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -0.950 10.288 -3.074 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -2.397 10.946 -2.335 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -3.933 12.405 -3.635 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -0.497 10.585 -5.456 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -4.868 12.892 -5.880 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.429 11.074 -7.704 1.00 0.00 H new ATOM 0 HZ PHE A 5 -3.616 12.224 -7.915 1.00 0.00 H new ATOM 93 N SER A 6 -0.589 11.113 -0.469 1.00 0.00 N ATOM 94 CA SER A 6 0.054 10.768 0.830 1.00 0.00 C ATOM 95 C SER A 6 0.274 9.256 0.924 1.00 0.00 C ATOM 96 O SER A 6 -0.662 8.480 0.905 1.00 0.00 O ATOM 97 CB SER A 6 -0.933 11.238 1.898 1.00 0.00 C ATOM 98 OG SER A 6 -1.070 12.650 1.821 1.00 0.00 O ATOM 0 H SER A 6 -1.414 10.561 -0.705 1.00 0.00 H new ATOM 0 HA SER A 6 1.031 11.237 0.947 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.901 10.759 1.751 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.581 10.949 2.888 1.00 0.00 H new ATOM 0 HG SER A 6 -1.704 12.955 2.504 1.00 0.00 H new ATOM 104 N ARG A 7 1.504 8.834 1.026 1.00 0.00 N ATOM 105 CA ARG A 7 1.787 7.372 1.120 1.00 0.00 C ATOM 106 C ARG A 7 1.580 6.886 2.558 1.00 0.00 C ATOM 107 O ARG A 7 2.208 7.363 3.482 1.00 0.00 O ATOM 108 CB ARG A 7 3.254 7.227 0.710 1.00 0.00 C ATOM 109 CG ARG A 7 3.569 5.754 0.446 1.00 0.00 C ATOM 110 CD ARG A 7 4.421 5.633 -0.819 1.00 0.00 C ATOM 111 NE ARG A 7 5.744 5.138 -0.346 1.00 0.00 N ATOM 112 CZ ARG A 7 6.670 4.823 -1.210 1.00 0.00 C ATOM 113 NH1 ARG A 7 6.898 5.599 -2.235 1.00 0.00 N ATOM 114 NH2 ARG A 7 7.368 3.733 -1.050 1.00 0.00 N ATOM 0 H ARG A 7 2.326 9.437 1.048 1.00 0.00 H new ATOM 0 HA ARG A 7 1.126 6.780 0.487 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.452 7.818 -0.184 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.902 7.613 1.497 1.00 0.00 H new ATOM 0 HG2 ARG A 7 4.100 5.326 1.297 1.00 0.00 H new ATOM 0 HG3 ARG A 7 2.644 5.189 0.330 1.00 0.00 H new ATOM 0 HD2 ARG A 7 3.973 4.941 -1.532 1.00 0.00 H new ATOM 0 HD3 ARG A 7 4.517 6.594 -1.324 1.00 0.00 H new ATOM 0 HE ARG A 7 5.926 5.045 0.653 1.00 0.00 H new ATOM 0 HH11 ARG A 7 6.352 6.452 -2.361 1.00 0.00 H new ATOM 0 HH12 ARG A 7 7.622 5.353 -2.910 1.00 0.00 H new ATOM 0 HH21 ARG A 7 7.190 3.126 -0.249 1.00 0.00 H new ATOM 0 HH22 ARG A 7 8.092 3.487 -1.725 1.00 0.00 H new ATOM 128 N CYS A 8 0.703 5.940 2.754 1.00 0.00 N ATOM 129 CA CYS A 8 0.457 5.426 4.131 1.00 0.00 C ATOM 130 C CYS A 8 1.774 4.965 4.764 1.00 0.00 C ATOM 131 O CYS A 8 2.461 4.124 4.221 1.00 0.00 O ATOM 132 CB CYS A 8 -0.492 4.241 3.948 1.00 0.00 C ATOM 133 SG CYS A 8 -1.706 4.227 5.291 1.00 0.00 S ATOM 0 H CYS A 8 0.146 5.501 2.021 1.00 0.00 H new ATOM 0 HA CYS A 8 0.036 6.187 4.788 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.999 4.313 2.986 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.071 3.308 3.943 1.00 0.00 H new ATOM 0 HG CYS A 8 -2.764 3.573 4.913 1.00 0.00 H new ATOM 138 N PRO A 9 2.081 5.535 5.899 1.00 0.00 N ATOM 139 CA PRO A 9 3.331 5.178 6.616 1.00 0.00 C ATOM 140 C PRO A 9 3.213 3.779 7.231 1.00 0.00 C ATOM 141 O PRO A 9 2.131 3.247 7.381 1.00 0.00 O ATOM 142 CB PRO A 9 3.438 6.246 7.702 1.00 0.00 C ATOM 143 CG PRO A 9 2.035 6.715 7.924 1.00 0.00 C ATOM 144 CD PRO A 9 1.306 6.554 6.615 1.00 0.00 C ATOM 0 HA PRO A 9 4.206 5.150 5.967 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.867 5.837 8.617 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.083 7.066 7.387 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.553 6.132 8.709 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.023 7.756 8.247 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.275 6.236 6.769 1.00 0.00 H new ATOM 0 HD3 PRO A 9 1.271 7.491 6.060 1.00 0.00 H new ATOM 152 N LYS A 10 4.318 3.180 7.583 1.00 0.00 N ATOM 153 CA LYS A 10 4.267 1.816 8.184 1.00 0.00 C ATOM 154 C LYS A 10 3.404 1.825 9.449 1.00 0.00 C ATOM 155 O LYS A 10 2.845 0.819 9.838 1.00 0.00 O ATOM 156 CB LYS A 10 5.718 1.481 8.530 1.00 0.00 C ATOM 157 CG LYS A 10 6.247 2.488 9.552 1.00 0.00 C ATOM 158 CD LYS A 10 6.310 1.832 10.932 1.00 0.00 C ATOM 159 CE LYS A 10 6.645 2.889 11.986 1.00 0.00 C ATOM 160 NZ LYS A 10 6.511 2.188 13.292 1.00 0.00 N ATOM 0 H LYS A 10 5.253 3.575 7.481 1.00 0.00 H new ATOM 0 HA LYS A 10 3.829 1.084 7.506 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.782 0.470 8.933 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.332 1.505 7.630 1.00 0.00 H new ATOM 0 HG2 LYS A 10 7.238 2.835 9.257 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.599 3.364 9.584 1.00 0.00 H new ATOM 0 HD2 LYS A 10 5.356 1.360 11.166 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.065 1.045 10.938 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.654 3.277 11.848 1.00 0.00 H new ATOM 0 HE3 LYS A 10 5.965 3.739 11.923 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.726 2.850 14.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 5.538 1.835 13.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 7.175 1.388 13.327 1.00 0.00 H new ATOM 174 N GLN A 11 3.294 2.953 10.094 1.00 0.00 N ATOM 175 CA GLN A 11 2.470 3.028 11.335 1.00 0.00 C ATOM 176 C GLN A 11 1.008 2.689 11.029 1.00 0.00 C ATOM 177 O GLN A 11 0.323 2.083 11.828 1.00 0.00 O ATOM 178 CB GLN A 11 2.598 4.477 11.806 1.00 0.00 C ATOM 179 CG GLN A 11 2.834 4.505 13.317 1.00 0.00 C ATOM 180 CD GLN A 11 2.992 5.954 13.782 1.00 0.00 C ATOM 181 OE1 GLN A 11 4.042 6.545 13.619 1.00 0.00 O ATOM 182 NE2 GLN A 11 1.988 6.555 14.359 1.00 0.00 N ATOM 0 H GLN A 11 3.739 3.828 9.816 1.00 0.00 H new ATOM 0 HA GLN A 11 2.804 2.320 12.093 1.00 0.00 H new ATOM 0 HB2 GLN A 11 3.424 4.967 11.289 1.00 0.00 H new ATOM 0 HB3 GLN A 11 1.693 5.032 11.558 1.00 0.00 H new ATOM 0 HG2 GLN A 11 1.998 4.035 13.835 1.00 0.00 H new ATOM 0 HG3 GLN A 11 3.727 3.932 13.567 1.00 0.00 H new ATOM 0 HE21 GLN A 11 1.107 6.059 14.496 1.00 0.00 H new ATOM 0 HE22 GLN A 11 2.084 7.521 14.673 1.00 0.00 H new ATOM 191 N TYR A 12 0.523 3.078 9.882 1.00 0.00 N ATOM 192 CA TYR A 12 -0.896 2.780 9.533 1.00 0.00 C ATOM 193 C TYR A 12 -0.970 1.615 8.543 1.00 0.00 C ATOM 194 O TYR A 12 -2.012 1.321 7.992 1.00 0.00 O ATOM 195 CB TYR A 12 -1.423 4.062 8.891 1.00 0.00 C ATOM 196 CG TYR A 12 -1.928 4.993 9.967 1.00 0.00 C ATOM 197 CD1 TYR A 12 -2.975 4.592 10.805 1.00 0.00 C ATOM 198 CD2 TYR A 12 -1.346 6.256 10.128 1.00 0.00 C ATOM 199 CE1 TYR A 12 -3.441 5.454 11.804 1.00 0.00 C ATOM 200 CE2 TYR A 12 -1.812 7.119 11.127 1.00 0.00 C ATOM 201 CZ TYR A 12 -2.860 6.718 11.965 1.00 0.00 C ATOM 202 OH TYR A 12 -3.320 7.568 12.950 1.00 0.00 O ATOM 0 H TYR A 12 1.047 3.589 9.171 1.00 0.00 H new ATOM 0 HA TYR A 12 -1.481 2.489 10.406 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -0.632 4.546 8.318 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -2.226 3.828 8.192 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -3.423 3.617 10.681 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -0.538 6.565 9.482 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -4.249 5.145 12.451 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -1.364 8.094 11.251 1.00 0.00 H new ATOM 0 HH TYR A 12 -2.808 8.403 12.926 1.00 0.00 H new ATOM 212 N LYS A 13 0.128 0.947 8.313 1.00 0.00 N ATOM 213 CA LYS A 13 0.117 -0.198 7.359 1.00 0.00 C ATOM 214 C LYS A 13 -0.204 -1.500 8.099 1.00 0.00 C ATOM 215 O LYS A 13 0.459 -2.503 7.924 1.00 0.00 O ATOM 216 CB LYS A 13 1.531 -0.245 6.782 1.00 0.00 C ATOM 217 CG LYS A 13 1.471 -0.058 5.264 1.00 0.00 C ATOM 218 CD LYS A 13 2.312 1.157 4.868 1.00 0.00 C ATOM 219 CE LYS A 13 3.678 0.690 4.361 1.00 0.00 C ATOM 220 NZ LYS A 13 4.540 1.904 4.407 1.00 0.00 N ATOM 0 H LYS A 13 1.031 1.145 8.744 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.637 -0.081 6.581 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.144 0.536 7.231 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.002 -1.198 7.023 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.843 -0.951 4.762 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.438 0.081 4.944 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.801 1.729 4.094 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.437 1.820 5.724 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.081 -0.105 4.988 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.609 0.293 3.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.230 1.870 3.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.949 2.754 4.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.045 1.937 5.316 1.00 0.00 H new ATOM 234 N HIS A 14 -1.221 -1.498 8.914 1.00 0.00 N ATOM 235 CA HIS A 14 -1.569 -2.742 9.658 1.00 0.00 C ATOM 236 C HIS A 14 -2.470 -3.617 8.792 1.00 0.00 C ATOM 237 O HIS A 14 -2.611 -4.801 9.021 1.00 0.00 O ATOM 238 CB HIS A 14 -2.318 -2.263 10.903 1.00 0.00 C ATOM 239 CG HIS A 14 -1.331 -1.740 11.910 1.00 0.00 C ATOM 240 ND1 HIS A 14 -1.217 -2.280 13.181 1.00 0.00 N ATOM 241 CD2 HIS A 14 -0.407 -0.726 11.848 1.00 0.00 C ATOM 242 CE1 HIS A 14 -0.254 -1.596 13.827 1.00 0.00 C ATOM 243 NE2 HIS A 14 0.272 -0.637 13.060 1.00 0.00 N ATOM 0 H HIS A 14 -1.823 -0.695 9.097 1.00 0.00 H new ATOM 0 HA HIS A 14 -0.693 -3.336 9.920 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -3.029 -1.482 10.635 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -2.893 -3.083 11.333 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -0.234 -0.094 10.990 1.00 0.00 H new ATOM 0 HE1 HIS A 14 0.056 -1.798 14.842 1.00 0.00 H new ATOM 0 HE2 HIS A 14 1.012 0.019 13.309 1.00 0.00 H new ATOM 251 N TYR A 15 -3.054 -3.046 7.780 1.00 0.00 N ATOM 252 CA TYR A 15 -3.917 -3.850 6.876 1.00 0.00 C ATOM 253 C TYR A 15 -3.066 -4.411 5.734 1.00 0.00 C ATOM 254 O TYR A 15 -3.555 -5.110 4.868 1.00 0.00 O ATOM 255 CB TYR A 15 -4.973 -2.878 6.345 1.00 0.00 C ATOM 256 CG TYR A 15 -4.302 -1.641 5.796 1.00 0.00 C ATOM 257 CD1 TYR A 15 -3.513 -1.724 4.643 1.00 0.00 C ATOM 258 CD2 TYR A 15 -4.472 -0.410 6.441 1.00 0.00 C ATOM 259 CE1 TYR A 15 -2.894 -0.576 4.135 1.00 0.00 C ATOM 260 CE2 TYR A 15 -3.853 0.738 5.932 1.00 0.00 C ATOM 261 CZ TYR A 15 -3.064 0.656 4.779 1.00 0.00 C ATOM 262 OH TYR A 15 -2.455 1.787 4.277 1.00 0.00 O ATOM 0 H TYR A 15 -2.971 -2.058 7.539 1.00 0.00 H new ATOM 0 HA TYR A 15 -4.383 -4.695 7.382 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -5.563 -3.359 5.565 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -5.663 -2.604 7.144 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -3.382 -2.674 4.145 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -5.080 -0.346 7.331 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -2.285 -0.640 3.246 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -3.984 1.688 6.429 1.00 0.00 H new ATOM 0 HH TYR A 15 -1.871 2.175 4.961 1.00 0.00 H new ATOM 272 N CYS A 16 -1.789 -4.111 5.724 1.00 0.00 N ATOM 273 CA CYS A 16 -0.912 -4.632 4.635 1.00 0.00 C ATOM 274 C CYS A 16 0.556 -4.585 5.067 1.00 0.00 C ATOM 275 O CYS A 16 1.139 -3.528 5.202 1.00 0.00 O ATOM 276 CB CYS A 16 -1.152 -3.695 3.452 1.00 0.00 C ATOM 277 SG CYS A 16 -2.523 -4.321 2.451 1.00 0.00 S ATOM 0 H CYS A 16 -1.321 -3.531 6.420 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.136 -5.669 4.387 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.379 -2.691 3.810 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.250 -3.620 2.845 1.00 0.00 H new ATOM 0 HG CYS A 16 -3.449 -4.794 3.231 1.00 0.00 H new ATOM 282 N ILE A 17 1.159 -5.723 5.281 1.00 0.00 N ATOM 283 CA ILE A 17 2.591 -5.736 5.701 1.00 0.00 C ATOM 284 C ILE A 17 3.500 -5.578 4.480 1.00 0.00 C ATOM 285 O ILE A 17 4.186 -4.586 4.331 1.00 0.00 O ATOM 286 CB ILE A 17 2.803 -7.102 6.356 1.00 0.00 C ATOM 287 CG1 ILE A 17 1.677 -7.364 7.359 1.00 0.00 C ATOM 288 CG2 ILE A 17 4.147 -7.114 7.086 1.00 0.00 C ATOM 289 CD1 ILE A 17 1.647 -6.241 8.397 1.00 0.00 C ATOM 0 H ILE A 17 0.725 -6.641 5.184 1.00 0.00 H new ATOM 0 HA ILE A 17 2.828 -4.919 6.382 1.00 0.00 H new ATOM 0 HB ILE A 17 2.798 -7.878 5.590 1.00 0.00 H new ATOM 0 HG12 ILE A 17 0.720 -7.420 6.841 1.00 0.00 H new ATOM 0 HG13 ILE A 17 1.830 -8.324 7.851 1.00 0.00 H new ATOM 0 HG21 ILE A 17 4.299 -8.087 7.553 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.950 -6.924 6.373 1.00 0.00 H new ATOM 0 HG23 ILE A 17 4.152 -6.339 7.853 1.00 0.00 H new ATOM 0 HD11 ILE A 17 0.845 -6.427 9.111 1.00 0.00 H new ATOM 0 HD12 ILE A 17 2.601 -6.206 8.923 1.00 0.00 H new ATOM 0 HD13 ILE A 17 1.473 -5.288 7.897 1.00 0.00 H new ATOM 301 N LYS A 18 3.511 -6.545 3.602 1.00 0.00 N ATOM 302 CA LYS A 18 4.378 -6.439 2.392 1.00 0.00 C ATOM 303 C LYS A 18 3.614 -5.761 1.252 1.00 0.00 C ATOM 304 O LYS A 18 3.522 -6.278 0.155 1.00 0.00 O ATOM 305 CB LYS A 18 4.728 -7.882 2.025 1.00 0.00 C ATOM 306 CG LYS A 18 3.450 -8.650 1.672 1.00 0.00 C ATOM 307 CD LYS A 18 3.792 -10.100 1.324 1.00 0.00 C ATOM 308 CE LYS A 18 4.822 -10.648 2.315 1.00 0.00 C ATOM 309 NZ LYS A 18 4.178 -10.515 3.651 1.00 0.00 N ATOM 0 H LYS A 18 2.960 -7.401 3.669 1.00 0.00 H new ATOM 0 HA LYS A 18 5.270 -5.840 2.574 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.417 -7.896 1.180 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.236 -8.366 2.859 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.755 -8.623 2.512 1.00 0.00 H new ATOM 0 HG3 LYS A 18 2.950 -8.173 0.829 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.890 -10.711 1.350 1.00 0.00 H new ATOM 0 HD3 LYS A 18 4.186 -10.156 0.309 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.066 -11.687 2.096 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.754 -10.085 2.268 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 4.362 -11.371 4.212 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 4.569 -9.687 4.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 3.152 -10.393 3.531 1.00 0.00 H new ATOM 323 N GLY A 19 3.069 -4.602 1.501 1.00 0.00 N ATOM 324 CA GLY A 19 2.314 -3.888 0.434 1.00 0.00 C ATOM 325 C GLY A 19 2.256 -2.396 0.763 1.00 0.00 C ATOM 326 O GLY A 19 2.777 -1.951 1.767 1.00 0.00 O ATOM 0 H GLY A 19 3.114 -4.119 2.398 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.796 -4.040 -0.532 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.305 -4.293 0.354 1.00 0.00 H new ATOM 330 N ARG A 20 1.627 -1.619 -0.075 1.00 0.00 N ATOM 331 CA ARG A 20 1.536 -0.155 0.192 1.00 0.00 C ATOM 332 C ARG A 20 0.098 0.327 -0.012 1.00 0.00 C ATOM 333 O ARG A 20 -0.751 -0.404 -0.481 1.00 0.00 O ATOM 334 CB ARG A 20 2.474 0.495 -0.827 1.00 0.00 C ATOM 335 CG ARG A 20 1.868 0.387 -2.229 1.00 0.00 C ATOM 336 CD ARG A 20 2.978 0.096 -3.241 1.00 0.00 C ATOM 337 NE ARG A 20 2.349 -0.790 -4.259 1.00 0.00 N ATOM 338 CZ ARG A 20 3.090 -1.392 -5.148 1.00 0.00 C ATOM 339 NH1 ARG A 20 3.849 -2.393 -4.796 1.00 0.00 N ATOM 340 NH2 ARG A 20 3.073 -0.990 -6.390 1.00 0.00 N ATOM 0 H ARG A 20 1.172 -1.934 -0.932 1.00 0.00 H new ATOM 0 HA ARG A 20 1.814 0.098 1.215 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.636 1.542 -0.570 1.00 0.00 H new ATOM 0 HB3 ARG A 20 3.448 0.006 -0.803 1.00 0.00 H new ATOM 0 HG2 ARG A 20 1.121 -0.406 -2.254 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.358 1.314 -2.489 1.00 0.00 H new ATOM 0 HD2 ARG A 20 3.350 1.015 -3.694 1.00 0.00 H new ATOM 0 HD3 ARG A 20 3.828 -0.392 -2.765 1.00 0.00 H new ATOM 0 HE ARG A 20 1.338 -0.926 -4.261 1.00 0.00 H new ATOM 0 HH11 ARG A 20 3.863 -2.705 -3.825 1.00 0.00 H new ATOM 0 HH12 ARG A 20 4.428 -2.863 -5.492 1.00 0.00 H new ATOM 0 HH21 ARG A 20 2.481 -0.206 -6.664 1.00 0.00 H new ATOM 0 HH22 ARG A 20 3.652 -1.460 -7.086 1.00 0.00 H new ATOM 354 N CYS A 21 -0.184 1.552 0.339 1.00 0.00 N ATOM 355 CA CYS A 21 -1.569 2.076 0.166 1.00 0.00 C ATOM 356 C CYS A 21 -1.539 3.594 -0.028 1.00 0.00 C ATOM 357 O CYS A 21 -1.070 4.330 0.817 1.00 0.00 O ATOM 358 CB CYS A 21 -2.293 1.714 1.463 1.00 0.00 C ATOM 359 SG CYS A 21 -3.969 2.397 1.430 1.00 0.00 S ATOM 0 H CYS A 21 0.484 2.212 0.738 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.065 1.655 -0.708 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.332 0.631 1.580 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.745 2.107 2.320 1.00 0.00 H new ATOM 0 HG CYS A 21 -4.228 2.855 0.241 1.00 0.00 H new ATOM 364 N ARG A 22 -2.038 4.067 -1.137 1.00 0.00 N ATOM 365 CA ARG A 22 -2.043 5.536 -1.388 1.00 0.00 C ATOM 366 C ARG A 22 -3.340 6.152 -0.862 1.00 0.00 C ATOM 367 O ARG A 22 -4.409 5.913 -1.387 1.00 0.00 O ATOM 368 CB ARG A 22 -1.960 5.676 -2.909 1.00 0.00 C ATOM 369 CG ARG A 22 -1.570 7.110 -3.272 1.00 0.00 C ATOM 370 CD ARG A 22 -1.000 7.139 -4.692 1.00 0.00 C ATOM 371 NE ARG A 22 -1.988 6.390 -5.518 1.00 0.00 N ATOM 372 CZ ARG A 22 -2.831 7.038 -6.273 1.00 0.00 C ATOM 373 NH1 ARG A 22 -2.392 7.780 -7.253 1.00 0.00 N ATOM 374 NH2 ARG A 22 -4.114 6.943 -6.053 1.00 0.00 N ATOM 0 H ARG A 22 -2.443 3.499 -1.881 1.00 0.00 H new ATOM 0 HA ARG A 22 -1.221 6.047 -0.887 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.226 4.976 -3.309 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.920 5.424 -3.360 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -2.440 7.763 -3.204 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -0.832 7.488 -2.564 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.881 8.162 -5.049 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.016 6.671 -4.732 1.00 0.00 H new ATOM 0 HE ARG A 22 -2.005 5.370 -5.493 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -1.390 7.853 -7.428 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -3.051 8.287 -7.844 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -4.459 6.361 -5.289 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -4.772 7.451 -6.645 1.00 0.00 H new ATOM 388 N PHE A 23 -3.258 6.941 0.174 1.00 0.00 N ATOM 389 CA PHE A 23 -4.494 7.563 0.731 1.00 0.00 C ATOM 390 C PHE A 23 -4.647 8.997 0.219 1.00 0.00 C ATOM 391 O PHE A 23 -3.923 9.889 0.615 1.00 0.00 O ATOM 392 CB PHE A 23 -4.294 7.555 2.247 1.00 0.00 C ATOM 393 CG PHE A 23 -5.638 7.501 2.931 1.00 0.00 C ATOM 394 CD1 PHE A 23 -6.574 8.519 2.716 1.00 0.00 C ATOM 395 CD2 PHE A 23 -5.950 6.432 3.780 1.00 0.00 C ATOM 396 CE1 PHE A 23 -7.822 8.468 3.348 1.00 0.00 C ATOM 397 CE2 PHE A 23 -7.197 6.381 4.412 1.00 0.00 C ATOM 398 CZ PHE A 23 -8.134 7.399 4.197 1.00 0.00 C ATOM 0 H PHE A 23 -2.393 7.182 0.658 1.00 0.00 H new ATOM 0 HA PHE A 23 -5.394 7.024 0.434 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -3.690 6.696 2.540 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.751 8.448 2.558 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -6.333 9.344 2.062 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -5.228 5.647 3.947 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -8.544 9.253 3.181 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -7.437 5.556 5.066 1.00 0.00 H new ATOM 0 HZ PHE A 23 -9.096 7.360 4.685 1.00 0.00 H new ATOM 408 N VAL A 24 -5.586 9.228 -0.657 1.00 0.00 N ATOM 409 CA VAL A 24 -5.785 10.607 -1.188 1.00 0.00 C ATOM 410 C VAL A 24 -6.666 11.414 -0.231 1.00 0.00 C ATOM 411 O VAL A 24 -7.828 11.103 -0.030 1.00 0.00 O ATOM 412 CB VAL A 24 -6.484 10.423 -2.533 1.00 0.00 C ATOM 413 CG1 VAL A 24 -6.395 11.723 -3.334 1.00 0.00 C ATOM 414 CG2 VAL A 24 -5.804 9.296 -3.313 1.00 0.00 C ATOM 0 H VAL A 24 -6.223 8.523 -1.028 1.00 0.00 H new ATOM 0 HA VAL A 24 -4.845 11.148 -1.293 1.00 0.00 H new ATOM 0 HB VAL A 24 -7.531 10.168 -2.367 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -6.894 11.593 -4.295 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -6.880 12.526 -2.779 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -5.348 11.977 -3.500 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -6.303 9.165 -4.273 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -4.757 9.549 -3.480 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -5.866 8.369 -2.742 1.00 0.00 H new ATOM 424 N VAL A 25 -6.122 12.444 0.360 1.00 0.00 N ATOM 425 CA VAL A 25 -6.919 13.278 1.306 1.00 0.00 C ATOM 426 C VAL A 25 -7.799 14.261 0.530 1.00 0.00 C ATOM 427 O VAL A 25 -9.010 14.232 0.631 1.00 0.00 O ATOM 428 CB VAL A 25 -5.882 14.028 2.143 1.00 0.00 C ATOM 429 CG1 VAL A 25 -6.589 15.039 3.047 1.00 0.00 C ATOM 430 CG2 VAL A 25 -5.107 13.030 3.005 1.00 0.00 C ATOM 0 H VAL A 25 -5.156 12.745 0.228 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.585 12.679 1.926 1.00 0.00 H new ATOM 0 HB VAL A 25 -5.192 14.553 1.482 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -5.849 15.573 3.643 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -7.143 15.750 2.434 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -7.279 14.515 3.709 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -4.367 13.563 3.602 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.798 12.506 3.666 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -4.603 12.309 2.362 1.00 0.00 H new ATOM 440 N ALA A 26 -7.203 15.128 -0.248 1.00 0.00 N ATOM 441 CA ALA A 26 -8.015 16.104 -1.034 1.00 0.00 C ATOM 442 C ALA A 26 -9.222 15.389 -1.639 1.00 0.00 C ATOM 443 O ALA A 26 -10.303 15.935 -1.735 1.00 0.00 O ATOM 444 CB ALA A 26 -7.078 16.606 -2.132 1.00 0.00 C ATOM 0 H ALA A 26 -6.193 15.202 -0.373 1.00 0.00 H new ATOM 0 HA ALA A 26 -8.395 16.925 -0.425 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -7.603 17.330 -2.755 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.208 17.080 -1.679 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -6.754 15.766 -2.746 1.00 0.00 H new ATOM 450 N GLU A 27 -9.043 14.158 -2.030 1.00 0.00 N ATOM 451 CA GLU A 27 -10.168 13.379 -2.614 1.00 0.00 C ATOM 452 C GLU A 27 -10.302 12.055 -1.861 1.00 0.00 C ATOM 453 O GLU A 27 -9.620 11.095 -2.159 1.00 0.00 O ATOM 454 CB GLU A 27 -9.776 13.138 -4.072 1.00 0.00 C ATOM 455 CG GLU A 27 -10.841 13.735 -4.993 1.00 0.00 C ATOM 456 CD GLU A 27 -11.075 12.797 -6.179 1.00 0.00 C ATOM 457 OE1 GLU A 27 -10.731 11.633 -6.064 1.00 0.00 O ATOM 458 OE2 GLU A 27 -11.594 13.260 -7.181 1.00 0.00 O ATOM 0 H GLU A 27 -8.158 13.655 -1.969 1.00 0.00 H new ATOM 0 HA GLU A 27 -11.125 13.896 -2.543 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -8.806 13.591 -4.278 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -9.675 12.069 -4.260 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -11.771 13.882 -4.444 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -10.522 14.715 -5.348 1.00 0.00 H new ATOM 465 N GLN A 28 -11.161 12.009 -0.876 1.00 0.00 N ATOM 466 CA GLN A 28 -11.340 10.759 -0.074 1.00 0.00 C ATOM 467 C GLN A 28 -11.196 9.512 -0.951 1.00 0.00 C ATOM 468 O GLN A 28 -12.154 9.027 -1.520 1.00 0.00 O ATOM 469 CB GLN A 28 -12.758 10.852 0.489 1.00 0.00 C ATOM 470 CG GLN A 28 -12.799 10.213 1.878 1.00 0.00 C ATOM 471 CD GLN A 28 -12.939 11.306 2.940 1.00 0.00 C ATOM 472 OE1 GLN A 28 -13.855 12.101 2.893 1.00 0.00 O ATOM 473 NE2 GLN A 28 -12.061 11.377 3.903 1.00 0.00 N ATOM 0 H GLN A 28 -11.752 12.790 -0.590 1.00 0.00 H new ATOM 0 HA GLN A 28 -10.586 10.672 0.708 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -13.070 11.895 0.548 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -13.458 10.347 -0.176 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -13.635 9.517 1.945 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -11.890 9.637 2.052 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -11.292 10.709 3.942 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -12.144 12.101 4.617 1.00 0.00 H new ATOM 482 N THR A 29 -10.005 8.987 -1.060 1.00 0.00 N ATOM 483 CA THR A 29 -9.804 7.768 -1.897 1.00 0.00 C ATOM 484 C THR A 29 -8.650 6.929 -1.340 1.00 0.00 C ATOM 485 O THR A 29 -7.541 6.989 -1.834 1.00 0.00 O ATOM 486 CB THR A 29 -9.469 8.291 -3.294 1.00 0.00 C ATOM 487 OG1 THR A 29 -10.646 8.813 -3.897 1.00 0.00 O ATOM 488 CG2 THR A 29 -8.919 7.152 -4.151 1.00 0.00 C ATOM 0 H THR A 29 -9.165 9.348 -0.608 1.00 0.00 H new ATOM 0 HA THR A 29 -10.685 7.126 -1.908 1.00 0.00 H new ATOM 0 HB THR A 29 -8.719 9.078 -3.216 1.00 0.00 H new ATOM 0 HG1 THR A 29 -11.372 8.829 -3.238 1.00 0.00 H new ATOM 0 HG21 THR A 29 -8.681 7.528 -5.146 1.00 0.00 H new ATOM 0 HG22 THR A 29 -8.017 6.752 -3.689 1.00 0.00 H new ATOM 0 HG23 THR A 29 -9.666 6.363 -4.230 1.00 0.00 H new ATOM 496 N PRO A 30 -8.956 6.175 -0.319 1.00 0.00 N ATOM 497 CA PRO A 30 -7.939 5.310 0.326 1.00 0.00 C ATOM 498 C PRO A 30 -7.690 4.049 -0.509 1.00 0.00 C ATOM 499 O PRO A 30 -8.331 3.034 -0.323 1.00 0.00 O ATOM 500 CB PRO A 30 -8.576 4.950 1.663 1.00 0.00 C ATOM 501 CG PRO A 30 -10.053 5.076 1.446 1.00 0.00 C ATOM 502 CD PRO A 30 -10.267 6.064 0.327 1.00 0.00 C ATOM 0 HA PRO A 30 -6.971 5.799 0.431 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -8.308 3.938 1.966 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -8.236 5.620 2.453 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -10.486 4.109 1.191 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -10.546 5.416 2.357 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -11.026 5.713 -0.372 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -10.605 7.028 0.708 1.00 0.00 H new ATOM 510 N SER A 31 -6.758 4.100 -1.422 1.00 0.00 N ATOM 511 CA SER A 31 -6.466 2.899 -2.256 1.00 0.00 C ATOM 512 C SER A 31 -5.370 2.061 -1.593 1.00 0.00 C ATOM 513 O SER A 31 -4.301 2.551 -1.292 1.00 0.00 O ATOM 514 CB SER A 31 -5.984 3.453 -3.597 1.00 0.00 C ATOM 515 OG SER A 31 -4.591 3.725 -3.517 1.00 0.00 O ATOM 0 H SER A 31 -6.187 4.920 -1.626 1.00 0.00 H new ATOM 0 HA SER A 31 -7.336 2.253 -2.376 1.00 0.00 H new ATOM 0 HB2 SER A 31 -6.181 2.735 -4.393 1.00 0.00 H new ATOM 0 HB3 SER A 31 -6.531 4.363 -3.846 1.00 0.00 H new ATOM 0 HG SER A 31 -4.298 3.660 -2.584 1.00 0.00 H new ATOM 521 N CYS A 32 -5.628 0.804 -1.355 1.00 0.00 N ATOM 522 CA CYS A 32 -4.596 -0.054 -0.701 1.00 0.00 C ATOM 523 C CYS A 32 -4.122 -1.154 -1.654 1.00 0.00 C ATOM 524 O CYS A 32 -4.846 -2.083 -1.957 1.00 0.00 O ATOM 525 CB CYS A 32 -5.301 -0.664 0.510 1.00 0.00 C ATOM 526 SG CYS A 32 -6.759 -1.584 -0.040 1.00 0.00 S ATOM 0 H CYS A 32 -6.504 0.334 -1.583 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.711 0.516 -0.419 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -4.620 -1.326 1.045 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -5.595 0.121 1.207 1.00 0.00 H new ATOM 0 HG CYS A 32 -6.477 -2.232 -1.131 1.00 0.00 H new ATOM 531 N VAL A 33 -2.905 -1.064 -2.118 1.00 0.00 N ATOM 532 CA VAL A 33 -2.377 -2.109 -3.041 1.00 0.00 C ATOM 533 C VAL A 33 -1.349 -2.976 -2.309 1.00 0.00 C ATOM 534 O VAL A 33 -0.855 -2.613 -1.259 1.00 0.00 O ATOM 535 CB VAL A 33 -1.715 -1.338 -4.184 1.00 0.00 C ATOM 536 CG1 VAL A 33 -1.145 -2.326 -5.202 1.00 0.00 C ATOM 537 CG2 VAL A 33 -2.756 -0.447 -4.867 1.00 0.00 C ATOM 0 H VAL A 33 -2.253 -0.311 -1.897 1.00 0.00 H new ATOM 0 HA VAL A 33 -3.159 -2.775 -3.406 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.910 -0.720 -3.787 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -0.673 -1.777 -6.017 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -0.405 -2.962 -4.717 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -1.950 -2.944 -5.599 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -2.286 0.103 -5.682 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -3.560 -1.066 -5.264 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -3.164 0.257 -4.142 1.00 0.00 H new ATOM 547 N CYS A 34 -1.023 -4.118 -2.847 1.00 0.00 N ATOM 548 CA CYS A 34 -0.028 -5.002 -2.171 1.00 0.00 C ATOM 549 C CYS A 34 1.084 -5.396 -3.145 1.00 0.00 C ATOM 550 O CYS A 34 0.934 -5.298 -4.347 1.00 0.00 O ATOM 551 CB CYS A 34 -0.824 -6.237 -1.739 1.00 0.00 C ATOM 552 SG CYS A 34 -2.365 -5.721 -0.942 1.00 0.00 S ATOM 0 H CYS A 34 -1.400 -4.478 -3.723 1.00 0.00 H new ATOM 0 HA CYS A 34 0.453 -4.508 -1.326 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.043 -6.862 -2.605 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.232 -6.841 -1.051 1.00 0.00 H new ATOM 0 HG CYS A 34 -2.337 -6.055 0.314 1.00 0.00 H new ATOM 557 N ASP A 35 2.200 -5.847 -2.636 1.00 0.00 N ATOM 558 CA ASP A 35 3.318 -6.251 -3.537 1.00 0.00 C ATOM 559 C ASP A 35 2.816 -7.250 -4.583 1.00 0.00 C ATOM 560 O ASP A 35 2.206 -8.249 -4.257 1.00 0.00 O ATOM 561 CB ASP A 35 4.350 -6.908 -2.619 1.00 0.00 C ATOM 562 CG ASP A 35 5.425 -5.887 -2.244 1.00 0.00 C ATOM 563 OD1 ASP A 35 5.129 -5.005 -1.456 1.00 0.00 O ATOM 564 OD2 ASP A 35 6.529 -6.005 -2.753 1.00 0.00 O ATOM 0 H ASP A 35 2.385 -5.953 -1.639 1.00 0.00 H new ATOM 0 HA ASP A 35 3.738 -5.405 -4.081 1.00 0.00 H new ATOM 0 HB2 ASP A 35 3.864 -7.286 -1.720 1.00 0.00 H new ATOM 0 HB3 ASP A 35 4.805 -7.763 -3.119 1.00 0.00 H new ATOM 569 N GLU A 36 3.063 -6.989 -5.837 1.00 0.00 N ATOM 570 CA GLU A 36 2.596 -7.925 -6.900 1.00 0.00 C ATOM 571 C GLU A 36 3.022 -9.358 -6.571 1.00 0.00 C ATOM 572 O GLU A 36 2.258 -10.291 -6.716 1.00 0.00 O ATOM 573 CB GLU A 36 3.280 -7.442 -8.180 1.00 0.00 C ATOM 574 CG GLU A 36 4.798 -7.546 -8.019 1.00 0.00 C ATOM 575 CD GLU A 36 5.486 -6.757 -9.136 1.00 0.00 C ATOM 576 OE1 GLU A 36 4.791 -6.054 -9.850 1.00 0.00 O ATOM 577 OE2 GLU A 36 6.694 -6.872 -9.256 1.00 0.00 O ATOM 0 H GLU A 36 3.568 -6.169 -6.172 1.00 0.00 H new ATOM 0 HA GLU A 36 1.510 -7.933 -6.995 1.00 0.00 H new ATOM 0 HB2 GLU A 36 2.952 -8.042 -9.029 1.00 0.00 H new ATOM 0 HB3 GLU A 36 2.996 -6.411 -8.390 1.00 0.00 H new ATOM 0 HG2 GLU A 36 5.099 -7.157 -7.046 1.00 0.00 H new ATOM 0 HG3 GLU A 36 5.107 -8.591 -8.054 1.00 0.00 H new ATOM 584 N GLY A 37 4.238 -9.541 -6.129 1.00 0.00 N ATOM 585 CA GLY A 37 4.709 -10.914 -5.793 1.00 0.00 C ATOM 586 C GLY A 37 4.387 -11.224 -4.330 1.00 0.00 C ATOM 587 O GLY A 37 5.189 -11.791 -3.616 1.00 0.00 O ATOM 0 H GLY A 37 4.924 -8.799 -5.987 1.00 0.00 H new ATOM 0 HA2 GLY A 37 4.228 -11.644 -6.444 1.00 0.00 H new ATOM 0 HA3 GLY A 37 5.783 -10.993 -5.964 1.00 0.00 H new ATOM 591 N TYR A 38 3.219 -10.856 -3.879 1.00 0.00 N ATOM 592 CA TYR A 38 2.849 -11.131 -2.460 1.00 0.00 C ATOM 593 C TYR A 38 1.694 -12.141 -2.398 1.00 0.00 C ATOM 594 O TYR A 38 1.102 -12.483 -3.401 1.00 0.00 O ATOM 595 CB TYR A 38 2.444 -9.764 -1.881 1.00 0.00 C ATOM 596 CG TYR A 38 0.946 -9.552 -1.980 1.00 0.00 C ATOM 597 CD1 TYR A 38 0.300 -9.640 -3.221 1.00 0.00 C ATOM 598 CD2 TYR A 38 0.207 -9.268 -0.826 1.00 0.00 C ATOM 599 CE1 TYR A 38 -1.082 -9.443 -3.306 1.00 0.00 C ATOM 600 CE2 TYR A 38 -1.178 -9.072 -0.911 1.00 0.00 C ATOM 601 CZ TYR A 38 -1.821 -9.159 -2.151 1.00 0.00 C ATOM 602 OH TYR A 38 -3.185 -8.963 -2.235 1.00 0.00 O ATOM 0 H TYR A 38 2.506 -10.378 -4.430 1.00 0.00 H new ATOM 0 HA TYR A 38 3.667 -11.573 -1.891 1.00 0.00 H new ATOM 0 HB2 TYR A 38 2.755 -9.700 -0.838 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.963 -8.970 -2.418 1.00 0.00 H new ATOM 0 HD1 TYR A 38 0.870 -9.860 -4.112 1.00 0.00 H new ATOM 0 HD2 TYR A 38 0.704 -9.200 0.130 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -1.579 -9.510 -4.262 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -1.749 -8.854 -0.020 1.00 0.00 H new ATOM 0 HH TYR A 38 -3.404 -8.054 -1.941 1.00 0.00 H new ATOM 612 N ILE A 39 1.374 -12.617 -1.226 1.00 0.00 N ATOM 613 CA ILE A 39 0.260 -13.599 -1.097 1.00 0.00 C ATOM 614 C ILE A 39 -0.412 -13.458 0.271 1.00 0.00 C ATOM 615 O ILE A 39 0.236 -13.494 1.298 1.00 0.00 O ATOM 616 CB ILE A 39 0.921 -14.970 -1.232 1.00 0.00 C ATOM 617 CG1 ILE A 39 1.280 -15.222 -2.698 1.00 0.00 C ATOM 618 CG2 ILE A 39 -0.046 -16.053 -0.752 1.00 0.00 C ATOM 619 CD1 ILE A 39 2.061 -16.531 -2.815 1.00 0.00 C ATOM 0 H ILE A 39 1.836 -12.368 -0.351 1.00 0.00 H new ATOM 0 HA ILE A 39 -0.515 -13.446 -1.849 1.00 0.00 H new ATOM 0 HB ILE A 39 1.827 -14.997 -0.626 1.00 0.00 H new ATOM 0 HG12 ILE A 39 0.374 -15.272 -3.302 1.00 0.00 H new ATOM 0 HG13 ILE A 39 1.876 -14.395 -3.085 1.00 0.00 H new ATOM 0 HG21 ILE A 39 0.426 -17.031 -0.848 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -0.302 -15.875 0.292 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -0.952 -16.026 -1.357 1.00 0.00 H new ATOM 0 HD11 ILE A 39 2.316 -16.710 -3.859 1.00 0.00 H new ATOM 0 HD12 ILE A 39 2.975 -16.464 -2.224 1.00 0.00 H new ATOM 0 HD13 ILE A 39 1.449 -17.354 -2.445 1.00 0.00 H new ATOM 631 N GLY A 40 -1.707 -13.299 0.294 1.00 0.00 N ATOM 632 CA GLY A 40 -2.416 -13.155 1.597 1.00 0.00 C ATOM 633 C GLY A 40 -3.279 -11.893 1.574 1.00 0.00 C ATOM 634 O GLY A 40 -2.914 -10.890 0.995 1.00 0.00 O ATOM 0 H GLY A 40 -2.304 -13.263 -0.532 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -3.039 -14.030 1.783 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -1.694 -13.099 2.411 1.00 0.00 H new ATOM 638 N ALA A 41 -4.424 -11.936 2.199 1.00 0.00 N ATOM 639 CA ALA A 41 -5.312 -10.738 2.212 1.00 0.00 C ATOM 640 C ALA A 41 -4.624 -9.574 2.931 1.00 0.00 C ATOM 641 O ALA A 41 -4.748 -8.430 2.540 1.00 0.00 O ATOM 642 CB ALA A 41 -6.559 -11.180 2.979 1.00 0.00 C ATOM 0 H ALA A 41 -4.783 -12.748 2.701 1.00 0.00 H new ATOM 0 HA ALA A 41 -5.551 -10.391 1.207 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -7.265 -10.352 3.033 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -7.024 -12.020 2.464 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -6.277 -11.483 3.987 1.00 0.00 H new ATOM 648 N ARG A 42 -3.899 -9.855 3.980 1.00 0.00 N ATOM 649 CA ARG A 42 -3.205 -8.763 4.719 1.00 0.00 C ATOM 650 C ARG A 42 -1.738 -8.683 4.291 1.00 0.00 C ATOM 651 O ARG A 42 -0.929 -8.037 4.928 1.00 0.00 O ATOM 652 CB ARG A 42 -3.312 -9.151 6.195 1.00 0.00 C ATOM 653 CG ARG A 42 -4.754 -8.968 6.667 1.00 0.00 C ATOM 654 CD ARG A 42 -4.819 -9.133 8.187 1.00 0.00 C ATOM 655 NE ARG A 42 -6.072 -9.897 8.437 1.00 0.00 N ATOM 656 CZ ARG A 42 -6.070 -10.898 9.275 1.00 0.00 C ATOM 657 NH1 ARG A 42 -5.691 -12.081 8.876 1.00 0.00 N ATOM 658 NH2 ARG A 42 -6.445 -10.714 10.511 1.00 0.00 N ATOM 0 H ARG A 42 -3.758 -10.792 4.356 1.00 0.00 H new ATOM 0 HA ARG A 42 -3.647 -7.787 4.521 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -3.002 -10.187 6.333 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -2.641 -8.535 6.794 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -5.119 -7.981 6.382 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -5.402 -9.699 6.183 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -3.948 -9.669 8.564 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -4.840 -8.166 8.689 1.00 0.00 H new ATOM 0 HE ARG A 42 -6.932 -9.638 7.954 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -5.396 -12.223 7.910 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -5.689 -12.864 9.530 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -6.740 -9.788 10.822 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -6.444 -11.496 11.166 1.00 0.00 H new ATOM 672 N CYS A 43 -1.389 -9.332 3.214 1.00 0.00 N ATOM 673 CA CYS A 43 0.026 -9.291 2.747 1.00 0.00 C ATOM 674 C CYS A 43 0.955 -9.865 3.821 1.00 0.00 C ATOM 675 O CYS A 43 1.851 -9.199 4.299 1.00 0.00 O ATOM 676 CB CYS A 43 0.328 -7.808 2.517 1.00 0.00 C ATOM 677 SG CYS A 43 -1.021 -7.052 1.575 1.00 0.00 S ATOM 0 H CYS A 43 -2.021 -9.888 2.638 1.00 0.00 H new ATOM 0 HA CYS A 43 0.178 -9.883 1.844 1.00 0.00 H new ATOM 0 HB2 CYS A 43 0.448 -7.298 3.473 1.00 0.00 H new ATOM 0 HB3 CYS A 43 1.268 -7.698 1.977 1.00 0.00 H new ATOM 0 HG CYS A 43 -1.274 -5.870 2.053 1.00 0.00 H new ATOM 682 N GLU A 44 0.743 -11.094 4.207 1.00 0.00 N ATOM 683 CA GLU A 44 1.613 -11.707 5.252 1.00 0.00 C ATOM 684 C GLU A 44 2.539 -12.754 4.626 1.00 0.00 C ATOM 685 O GLU A 44 3.644 -12.970 5.081 1.00 0.00 O ATOM 686 CB GLU A 44 0.644 -12.369 6.233 1.00 0.00 C ATOM 687 CG GLU A 44 -0.126 -13.481 5.519 1.00 0.00 C ATOM 688 CD GLU A 44 -0.908 -14.302 6.546 1.00 0.00 C ATOM 689 OE1 GLU A 44 -0.368 -14.551 7.612 1.00 0.00 O ATOM 690 OE2 GLU A 44 -2.033 -14.669 6.249 1.00 0.00 O ATOM 0 H GLU A 44 0.006 -11.699 3.845 1.00 0.00 H new ATOM 0 HA GLU A 44 2.252 -10.971 5.740 1.00 0.00 H new ATOM 0 HB2 GLU A 44 1.192 -12.779 7.081 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -0.050 -11.629 6.630 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -0.808 -13.052 4.785 1.00 0.00 H new ATOM 0 HG3 GLU A 44 0.565 -14.124 4.974 1.00 0.00 H new ATOM 697 N ARG A 45 2.097 -13.405 3.585 1.00 0.00 N ATOM 698 CA ARG A 45 2.952 -14.438 2.933 1.00 0.00 C ATOM 699 C ARG A 45 3.639 -13.853 1.696 1.00 0.00 C ATOM 700 O ARG A 45 3.223 -12.847 1.160 1.00 0.00 O ATOM 701 CB ARG A 45 1.988 -15.555 2.533 1.00 0.00 C ATOM 702 CG ARG A 45 1.917 -16.593 3.654 1.00 0.00 C ATOM 703 CD ARG A 45 0.817 -17.609 3.339 1.00 0.00 C ATOM 704 NE ARG A 45 1.447 -18.578 2.401 1.00 0.00 N ATOM 705 CZ ARG A 45 1.087 -18.599 1.146 1.00 0.00 C ATOM 706 NH1 ARG A 45 -0.180 -18.600 0.830 1.00 0.00 N ATOM 707 NH2 ARG A 45 1.994 -18.621 0.208 1.00 0.00 N ATOM 0 H ARG A 45 1.181 -13.267 3.158 1.00 0.00 H new ATOM 0 HA ARG A 45 3.741 -14.798 3.593 1.00 0.00 H new ATOM 0 HB2 ARG A 45 0.997 -15.143 2.341 1.00 0.00 H new ATOM 0 HB3 ARG A 45 2.323 -16.025 1.608 1.00 0.00 H new ATOM 0 HG2 ARG A 45 2.877 -17.100 3.756 1.00 0.00 H new ATOM 0 HG3 ARG A 45 1.712 -16.103 4.606 1.00 0.00 H new ATOM 0 HD2 ARG A 45 0.467 -18.106 4.244 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -0.049 -17.126 2.886 1.00 0.00 H new ATOM 0 HE ARG A 45 2.160 -19.225 2.738 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -0.889 -18.584 1.564 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -0.461 -18.616 -0.150 1.00 0.00 H new ATOM 0 HH21 ARG A 45 2.984 -18.622 0.455 1.00 0.00 H new ATOM 0 HH22 ARG A 45 1.713 -18.637 -0.772 1.00 0.00 H new ATOM 721 N VAL A 46 4.691 -14.478 1.241 1.00 0.00 N ATOM 722 CA VAL A 46 5.405 -13.958 0.039 1.00 0.00 C ATOM 723 C VAL A 46 5.461 -15.034 -1.049 1.00 0.00 C ATOM 724 O VAL A 46 5.545 -16.212 -0.767 1.00 0.00 O ATOM 725 CB VAL A 46 6.812 -13.621 0.532 1.00 0.00 C ATOM 726 CG1 VAL A 46 7.412 -14.837 1.241 1.00 0.00 C ATOM 727 CG2 VAL A 46 7.692 -13.243 -0.662 1.00 0.00 C ATOM 0 H VAL A 46 5.087 -15.325 1.649 1.00 0.00 H new ATOM 0 HA VAL A 46 4.906 -13.092 -0.396 1.00 0.00 H new ATOM 0 HB VAL A 46 6.761 -12.784 1.228 1.00 0.00 H new ATOM 0 HG11 VAL A 46 8.415 -14.595 1.592 1.00 0.00 H new ATOM 0 HG12 VAL A 46 6.786 -15.108 2.091 1.00 0.00 H new ATOM 0 HG13 VAL A 46 7.463 -15.675 0.546 1.00 0.00 H new ATOM 0 HG21 VAL A 46 8.696 -13.002 -0.312 1.00 0.00 H new ATOM 0 HG22 VAL A 46 7.741 -14.081 -1.357 1.00 0.00 H new ATOM 0 HG23 VAL A 46 7.266 -12.376 -1.168 1.00 0.00 H new