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 41:sc= 0.643 USER MOD Set 1.2: A 34 CYS SG : rot -136:sc= 1.63 USER MOD Set 1.3: A 38 TYR OH : rot -113:sc= 0.29 USER MOD Set 1.4: A 43 CYS SG : rot 164:sc= 0.439 USER MOD Set 2.1: A 8 CYS SG : rot -170:sc= 0.0735 USER MOD Set 2.2: A 15 TYR OH : rot 95:sc= -1.86! USER MOD Set 2.3: A 21 CYS SG : rot 54:sc= 1.67 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= -0.118 X(o=-0.12,f=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -152:sc= 0 (180deg=-0.285) USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=-0.014) USER MOD Single : A 18 LYS NZ :NH3+ -174:sc= -0.347 (180deg=-0.52) USER MOD Single : A 28 GLN : amide:sc= -0.325 X(o=-0.32,f=-0.075) USER MOD Single : A 29 THR OG1 : rot 82:sc= 0.432 USER MOD Single : A 31 SER OG : rot 180:sc= -0.134 USER MOD Single : A 32 CYS SG : rot 33:sc= 0.694 USER MOD ----------------------------------------------------------------- ATOM 73 N PHE A 5 -0.332 12.426 -4.317 1.00 0.00 N ATOM 74 CA PHE A 5 -1.149 11.942 -3.167 1.00 0.00 C ATOM 75 C PHE A 5 -0.277 11.819 -1.915 1.00 0.00 C ATOM 76 O PHE A 5 0.705 12.517 -1.761 1.00 0.00 O ATOM 77 CB PHE A 5 -1.666 10.570 -3.601 1.00 0.00 C ATOM 78 CG PHE A 5 -2.355 10.691 -4.939 1.00 0.00 C ATOM 79 CD1 PHE A 5 -3.690 11.110 -5.003 1.00 0.00 C ATOM 80 CD2 PHE A 5 -1.660 10.386 -6.115 1.00 0.00 C ATOM 81 CE1 PHE A 5 -4.329 11.224 -6.244 1.00 0.00 C ATOM 82 CE2 PHE A 5 -2.299 10.499 -7.355 1.00 0.00 C ATOM 83 CZ PHE A 5 -3.634 10.918 -7.420 1.00 0.00 C ATOM 0 HA PHE A 5 -1.963 12.624 -2.920 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -0.839 9.863 -3.668 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -2.360 10.179 -2.857 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -4.226 11.345 -4.096 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -0.630 10.063 -6.066 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -5.358 11.548 -6.294 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.763 10.263 -8.262 1.00 0.00 H new ATOM 0 HZ PHE A 5 -4.127 11.005 -8.377 1.00 0.00 H new ATOM 93 N SER A 6 -0.629 10.938 -1.019 1.00 0.00 N ATOM 94 CA SER A 6 0.182 10.773 0.221 1.00 0.00 C ATOM 95 C SER A 6 0.432 9.288 0.496 1.00 0.00 C ATOM 96 O SER A 6 -0.466 8.473 0.417 1.00 0.00 O ATOM 97 CB SER A 6 -0.665 11.389 1.333 1.00 0.00 C ATOM 98 OG SER A 6 -0.284 12.748 1.514 1.00 0.00 O ATOM 0 H SER A 6 -1.442 10.326 -1.091 1.00 0.00 H new ATOM 0 HA SER A 6 1.159 11.250 0.142 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.723 11.326 1.078 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.528 10.834 2.261 1.00 0.00 H new ATOM 0 HG SER A 6 -0.826 13.148 2.226 1.00 0.00 H new ATOM 104 N ARG A 7 1.645 8.930 0.816 1.00 0.00 N ATOM 105 CA ARG A 7 1.951 7.497 1.094 1.00 0.00 C ATOM 106 C ARG A 7 1.630 7.157 2.553 1.00 0.00 C ATOM 107 O ARG A 7 1.702 7.997 3.428 1.00 0.00 O ATOM 108 CB ARG A 7 3.449 7.351 0.822 1.00 0.00 C ATOM 109 CG ARG A 7 4.243 8.156 1.855 1.00 0.00 C ATOM 110 CD ARG A 7 4.848 9.392 1.186 1.00 0.00 C ATOM 111 NE ARG A 7 6.275 9.399 1.613 1.00 0.00 N ATOM 112 CZ ARG A 7 6.862 10.528 1.906 1.00 0.00 C ATOM 113 NH1 ARG A 7 7.280 11.313 0.952 1.00 0.00 N ATOM 114 NH2 ARG A 7 7.032 10.869 3.154 1.00 0.00 N ATOM 0 H ARG A 7 2.438 9.567 0.897 1.00 0.00 H new ATOM 0 HA ARG A 7 1.358 6.822 0.477 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.736 6.300 0.867 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.682 7.702 -0.183 1.00 0.00 H new ATOM 0 HG2 ARG A 7 3.592 8.456 2.676 1.00 0.00 H new ATOM 0 HG3 ARG A 7 5.032 7.539 2.284 1.00 0.00 H new ATOM 0 HD2 ARG A 7 4.761 9.337 0.101 1.00 0.00 H new ATOM 0 HD3 ARG A 7 4.337 10.302 1.501 1.00 0.00 H new ATOM 0 HE ARG A 7 6.793 8.523 1.676 1.00 0.00 H new ATOM 0 HH11 ARG A 7 7.148 11.045 -0.023 1.00 0.00 H new ATOM 0 HH12 ARG A 7 7.738 12.195 1.181 1.00 0.00 H new ATOM 0 HH21 ARG A 7 6.706 10.254 3.900 1.00 0.00 H new ATOM 0 HH22 ARG A 7 7.490 11.751 3.384 1.00 0.00 H new ATOM 128 N CYS A 8 1.275 5.930 2.821 1.00 0.00 N ATOM 129 CA CYS A 8 0.950 5.537 4.222 1.00 0.00 C ATOM 130 C CYS A 8 2.211 5.038 4.936 1.00 0.00 C ATOM 131 O CYS A 8 2.950 4.236 4.401 1.00 0.00 O ATOM 132 CB CYS A 8 -0.073 4.408 4.087 1.00 0.00 C ATOM 133 SG CYS A 8 -1.551 4.816 5.051 1.00 0.00 S ATOM 0 H CYS A 8 1.196 5.183 2.131 1.00 0.00 H new ATOM 0 HA CYS A 8 0.563 6.371 4.808 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.337 4.265 3.039 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.356 3.470 4.438 1.00 0.00 H new ATOM 0 HG CYS A 8 -2.335 3.780 5.103 1.00 0.00 H new ATOM 138 N PRO A 9 2.412 5.533 6.127 1.00 0.00 N ATOM 139 CA PRO A 9 3.596 5.135 6.928 1.00 0.00 C ATOM 140 C PRO A 9 3.430 3.709 7.462 1.00 0.00 C ATOM 141 O PRO A 9 2.338 3.181 7.524 1.00 0.00 O ATOM 142 CB PRO A 9 3.612 6.146 8.071 1.00 0.00 C ATOM 143 CG PRO A 9 2.195 6.609 8.201 1.00 0.00 C ATOM 144 CD PRO A 9 1.566 6.502 6.835 1.00 0.00 C ATOM 0 HA PRO A 9 4.521 5.135 6.352 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.964 5.690 8.996 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.280 6.979 7.852 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.655 5.997 8.923 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.157 7.636 8.563 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.533 6.159 6.897 1.00 0.00 H new ATOM 0 HD3 PRO A 9 1.552 7.466 6.326 1.00 0.00 H new ATOM 152 N LYS A 10 4.510 3.085 7.849 1.00 0.00 N ATOM 153 CA LYS A 10 4.421 1.693 8.379 1.00 0.00 C ATOM 154 C LYS A 10 3.652 1.680 9.704 1.00 0.00 C ATOM 155 O LYS A 10 2.999 0.712 10.044 1.00 0.00 O ATOM 156 CB LYS A 10 5.873 1.266 8.600 1.00 0.00 C ATOM 157 CG LYS A 10 5.998 -0.247 8.407 1.00 0.00 C ATOM 158 CD LYS A 10 7.470 -0.614 8.205 1.00 0.00 C ATOM 159 CE LYS A 10 7.602 -1.560 7.009 1.00 0.00 C ATOM 160 NZ LYS A 10 8.103 -2.838 7.585 1.00 0.00 N ATOM 0 H LYS A 10 5.450 3.479 7.821 1.00 0.00 H new ATOM 0 HA LYS A 10 3.894 1.023 7.700 1.00 0.00 H new ATOM 0 HB2 LYS A 10 6.526 1.787 7.900 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.195 1.543 9.604 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.597 -0.770 9.276 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.411 -0.564 7.545 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.060 0.287 8.036 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.864 -1.090 9.103 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.644 -1.701 6.509 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.294 -1.163 6.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 8.219 -3.539 6.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.019 -2.674 8.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 7.421 -3.195 8.284 1.00 0.00 H new ATOM 174 N GLN A 11 3.727 2.744 10.455 1.00 0.00 N ATOM 175 CA GLN A 11 3.004 2.793 11.759 1.00 0.00 C ATOM 176 C GLN A 11 1.490 2.796 11.529 1.00 0.00 C ATOM 177 O GLN A 11 0.713 2.656 12.454 1.00 0.00 O ATOM 178 CB GLN A 11 3.451 4.104 12.407 1.00 0.00 C ATOM 179 CG GLN A 11 3.959 3.826 13.823 1.00 0.00 C ATOM 180 CD GLN A 11 3.249 4.752 14.811 1.00 0.00 C ATOM 181 OE1 GLN A 11 3.885 5.503 15.522 1.00 0.00 O ATOM 182 NE2 GLN A 11 1.946 4.732 14.883 1.00 0.00 N ATOM 0 H GLN A 11 4.258 3.583 10.222 1.00 0.00 H new ATOM 0 HA GLN A 11 3.225 1.930 12.386 1.00 0.00 H new ATOM 0 HB2 GLN A 11 4.238 4.567 11.811 1.00 0.00 H new ATOM 0 HB3 GLN A 11 2.620 4.808 12.439 1.00 0.00 H new ATOM 0 HG2 GLN A 11 3.776 2.785 14.088 1.00 0.00 H new ATOM 0 HG3 GLN A 11 5.037 3.983 13.871 1.00 0.00 H new ATOM 0 HE21 GLN A 11 1.412 4.101 14.286 1.00 0.00 H new ATOM 0 HE22 GLN A 11 1.462 5.347 15.537 1.00 0.00 H new ATOM 191 N TYR A 12 1.064 2.954 10.306 1.00 0.00 N ATOM 192 CA TYR A 12 -0.400 2.965 10.021 1.00 0.00 C ATOM 193 C TYR A 12 -0.750 1.875 9.004 1.00 0.00 C ATOM 194 O TYR A 12 -1.869 1.779 8.543 1.00 0.00 O ATOM 195 CB TYR A 12 -0.679 4.350 9.438 1.00 0.00 C ATOM 196 CG TYR A 12 -1.260 5.244 10.508 1.00 0.00 C ATOM 197 CD1 TYR A 12 -2.543 4.994 11.009 1.00 0.00 C ATOM 198 CD2 TYR A 12 -0.515 6.323 10.999 1.00 0.00 C ATOM 199 CE1 TYR A 12 -3.081 5.823 12.000 1.00 0.00 C ATOM 200 CE2 TYR A 12 -1.053 7.152 11.990 1.00 0.00 C ATOM 201 CZ TYR A 12 -2.336 6.903 12.491 1.00 0.00 C ATOM 202 OH TYR A 12 -2.867 7.721 13.468 1.00 0.00 O ATOM 0 H TYR A 12 1.666 3.076 9.491 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.995 2.770 10.913 1.00 0.00 H new ATOM 0 HB2 TYR A 12 0.242 4.784 9.049 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -1.373 4.270 8.601 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -3.118 4.161 10.631 1.00 0.00 H new ATOM 0 HD2 TYR A 12 0.475 6.516 10.613 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -4.071 5.630 12.386 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -0.478 7.984 12.368 1.00 0.00 H new ATOM 0 HH TYR A 12 -2.220 8.420 13.696 1.00 0.00 H new ATOM 212 N LYS A 13 0.201 1.055 8.649 1.00 0.00 N ATOM 213 CA LYS A 13 -0.075 -0.026 7.661 1.00 0.00 C ATOM 214 C LYS A 13 -0.556 -1.293 8.376 1.00 0.00 C ATOM 215 O LYS A 13 0.016 -2.355 8.229 1.00 0.00 O ATOM 216 CB LYS A 13 1.265 -0.278 6.968 1.00 0.00 C ATOM 217 CG LYS A 13 1.351 0.564 5.692 1.00 0.00 C ATOM 218 CD LYS A 13 2.747 0.421 5.079 1.00 0.00 C ATOM 219 CE LYS A 13 2.717 0.892 3.623 1.00 0.00 C ATOM 220 NZ LYS A 13 4.148 1.032 3.235 1.00 0.00 N ATOM 0 H LYS A 13 1.158 1.087 9.001 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.856 0.252 6.954 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.086 -0.025 7.639 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.367 -1.336 6.725 1.00 0.00 H new ATOM 0 HG2 LYS A 13 0.594 0.240 4.978 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.148 1.610 5.920 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.467 1.009 5.648 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.073 -0.618 5.129 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.204 0.172 2.986 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.187 1.839 3.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.238 1.757 2.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 4.707 1.315 4.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.500 0.123 2.874 1.00 0.00 H new ATOM 234 N HIS A 14 -1.611 -1.197 9.138 1.00 0.00 N ATOM 235 CA HIS A 14 -2.114 -2.404 9.853 1.00 0.00 C ATOM 236 C HIS A 14 -3.052 -3.182 8.935 1.00 0.00 C ATOM 237 O HIS A 14 -3.352 -4.336 9.167 1.00 0.00 O ATOM 238 CB HIS A 14 -2.873 -1.867 11.064 1.00 0.00 C ATOM 239 CG HIS A 14 -2.006 -1.974 12.287 1.00 0.00 C ATOM 240 ND1 HIS A 14 -0.694 -1.528 12.307 1.00 0.00 N ATOM 241 CD2 HIS A 14 -2.250 -2.476 13.543 1.00 0.00 C ATOM 242 CE1 HIS A 14 -0.202 -1.769 13.535 1.00 0.00 C ATOM 243 NE2 HIS A 14 -1.109 -2.346 14.329 1.00 0.00 N ATOM 0 H HIS A 14 -2.143 -0.341 9.296 1.00 0.00 H new ATOM 0 HA HIS A 14 -1.312 -3.079 10.152 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -3.158 -0.828 10.897 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -3.795 -2.431 11.208 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -3.185 -2.906 13.870 1.00 0.00 H new ATOM 0 HE1 HIS A 14 0.804 -1.526 13.842 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -0.990 -2.630 15.301 1.00 0.00 H new ATOM 251 N TYR A 15 -3.492 -2.564 7.878 1.00 0.00 N ATOM 252 CA TYR A 15 -4.384 -3.274 6.925 1.00 0.00 C ATOM 253 C TYR A 15 -3.533 -3.962 5.853 1.00 0.00 C ATOM 254 O TYR A 15 -4.048 -4.577 4.940 1.00 0.00 O ATOM 255 CB TYR A 15 -5.273 -2.191 6.307 1.00 0.00 C ATOM 256 CG TYR A 15 -4.418 -1.049 5.809 1.00 0.00 C ATOM 257 CD1 TYR A 15 -3.532 -1.245 4.743 1.00 0.00 C ATOM 258 CD2 TYR A 15 -4.516 0.211 6.414 1.00 0.00 C ATOM 259 CE1 TYR A 15 -2.742 -0.184 4.284 1.00 0.00 C ATOM 260 CE2 TYR A 15 -3.726 1.271 5.956 1.00 0.00 C ATOM 261 CZ TYR A 15 -2.839 1.074 4.891 1.00 0.00 C ATOM 262 OH TYR A 15 -2.061 2.121 4.440 1.00 0.00 O ATOM 0 H TYR A 15 -3.273 -1.598 7.633 1.00 0.00 H new ATOM 0 HA TYR A 15 -4.986 -4.044 7.408 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -5.852 -2.609 5.484 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -5.986 -1.828 7.047 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -3.458 -2.215 4.274 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -5.202 0.364 7.234 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -2.058 -0.336 3.462 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -3.800 2.241 6.424 1.00 0.00 H new ATOM 0 HH TYR A 15 -2.572 2.654 3.795 1.00 0.00 H new ATOM 272 N CYS A 16 -2.231 -3.863 5.957 1.00 0.00 N ATOM 273 CA CYS A 16 -1.354 -4.515 4.941 1.00 0.00 C ATOM 274 C CYS A 16 0.063 -4.691 5.493 1.00 0.00 C ATOM 275 O CYS A 16 0.703 -3.742 5.900 1.00 0.00 O ATOM 276 CB CYS A 16 -1.348 -3.556 3.751 1.00 0.00 C ATOM 277 SG CYS A 16 -2.676 -4.008 2.606 1.00 0.00 S ATOM 0 H CYS A 16 -1.741 -3.361 6.698 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.711 -5.507 4.666 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.483 -2.531 4.096 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.385 -3.597 3.242 1.00 0.00 H new ATOM 0 HG CYS A 16 -3.741 -4.327 3.280 1.00 0.00 H new ATOM 282 N ILE A 17 0.561 -5.899 5.510 1.00 0.00 N ATOM 283 CA ILE A 17 1.939 -6.127 6.035 1.00 0.00 C ATOM 284 C ILE A 17 2.979 -5.796 4.958 1.00 0.00 C ATOM 285 O ILE A 17 3.767 -4.882 5.107 1.00 0.00 O ATOM 286 CB ILE A 17 1.987 -7.611 6.394 1.00 0.00 C ATOM 287 CG1 ILE A 17 0.983 -7.893 7.515 1.00 0.00 C ATOM 288 CG2 ILE A 17 3.395 -7.978 6.867 1.00 0.00 C ATOM 289 CD1 ILE A 17 0.800 -9.404 7.669 1.00 0.00 C ATOM 0 H ILE A 17 0.075 -6.735 5.184 1.00 0.00 H new ATOM 0 HA ILE A 17 2.163 -5.495 6.894 1.00 0.00 H new ATOM 0 HB ILE A 17 1.733 -8.206 5.517 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.337 -7.462 8.451 1.00 0.00 H new ATOM 0 HG13 ILE A 17 0.027 -7.422 7.288 1.00 0.00 H new ATOM 0 HG21 ILE A 17 3.428 -9.037 7.123 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.111 -7.774 6.071 1.00 0.00 H new ATOM 0 HG23 ILE A 17 3.650 -7.384 7.745 1.00 0.00 H new ATOM 0 HD11 ILE A 17 0.085 -9.604 8.467 1.00 0.00 H new ATOM 0 HD12 ILE A 17 0.427 -9.822 6.734 1.00 0.00 H new ATOM 0 HD13 ILE A 17 1.757 -9.863 7.916 1.00 0.00 H new ATOM 301 N LYS A 18 2.990 -6.526 3.875 1.00 0.00 N ATOM 302 CA LYS A 18 3.982 -6.243 2.797 1.00 0.00 C ATOM 303 C LYS A 18 3.293 -5.573 1.603 1.00 0.00 C ATOM 304 O LYS A 18 3.276 -6.097 0.508 1.00 0.00 O ATOM 305 CB LYS A 18 4.551 -7.610 2.402 1.00 0.00 C ATOM 306 CG LYS A 18 3.483 -8.429 1.674 1.00 0.00 C ATOM 307 CD LYS A 18 3.804 -9.921 1.806 1.00 0.00 C ATOM 308 CE LYS A 18 5.283 -10.160 1.488 1.00 0.00 C ATOM 309 NZ LYS A 18 5.424 -9.828 0.043 1.00 0.00 N ATOM 0 H LYS A 18 2.357 -7.304 3.690 1.00 0.00 H new ATOM 0 HA LYS A 18 4.766 -5.563 3.129 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.422 -7.479 1.760 1.00 0.00 H new ATOM 0 HB3 LYS A 18 4.888 -8.144 3.291 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.500 -8.219 2.095 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.447 -8.146 0.622 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.579 -10.263 2.816 1.00 0.00 H new ATOM 0 HD3 LYS A 18 3.178 -10.499 1.127 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.926 -9.530 2.103 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.567 -11.194 1.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.386 -10.064 -0.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 4.733 -10.376 -0.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.252 -8.812 -0.098 1.00 0.00 H new ATOM 323 N GLY A 19 2.723 -4.417 1.806 1.00 0.00 N ATOM 324 CA GLY A 19 2.036 -3.721 0.682 1.00 0.00 C ATOM 325 C GLY A 19 2.106 -2.206 0.887 1.00 0.00 C ATOM 326 O GLY A 19 2.238 -1.723 1.994 1.00 0.00 O ATOM 0 H GLY A 19 2.703 -3.925 2.699 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.504 -3.991 -0.265 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.996 -4.041 0.626 1.00 0.00 H new ATOM 330 N ARG A 20 2.006 -1.452 -0.175 1.00 0.00 N ATOM 331 CA ARG A 20 2.057 0.033 -0.048 1.00 0.00 C ATOM 332 C ARG A 20 0.657 0.615 -0.254 1.00 0.00 C ATOM 333 O ARG A 20 -0.070 0.206 -1.138 1.00 0.00 O ATOM 334 CB ARG A 20 3.002 0.497 -1.158 1.00 0.00 C ATOM 335 CG ARG A 20 4.011 1.495 -0.585 1.00 0.00 C ATOM 336 CD ARG A 20 5.071 1.816 -1.643 1.00 0.00 C ATOM 337 NE ARG A 20 5.879 2.921 -1.053 1.00 0.00 N ATOM 338 CZ ARG A 20 7.182 2.879 -1.108 1.00 0.00 C ATOM 339 NH1 ARG A 20 7.791 3.010 -2.254 1.00 0.00 N ATOM 340 NH2 ARG A 20 7.876 2.707 -0.016 1.00 0.00 N ATOM 0 H ARG A 20 1.891 -1.801 -1.126 1.00 0.00 H new ATOM 0 HA ARG A 20 2.401 0.357 0.934 1.00 0.00 H new ATOM 0 HB2 ARG A 20 3.524 -0.358 -1.587 1.00 0.00 H new ATOM 0 HB3 ARG A 20 2.433 0.961 -1.964 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.501 2.408 -0.278 1.00 0.00 H new ATOM 0 HG3 ARG A 20 4.484 1.079 0.305 1.00 0.00 H new ATOM 0 HD2 ARG A 20 5.690 0.945 -1.859 1.00 0.00 H new ATOM 0 HD3 ARG A 20 4.611 2.121 -2.583 1.00 0.00 H new ATOM 0 HE ARG A 20 5.413 3.711 -0.606 1.00 0.00 H new ATOM 0 HH11 ARG A 20 7.249 3.145 -3.107 1.00 0.00 H new ATOM 0 HH12 ARG A 20 8.810 2.977 -2.297 1.00 0.00 H new ATOM 0 HH21 ARG A 20 7.400 2.605 0.880 1.00 0.00 H new ATOM 0 HH22 ARG A 20 8.895 2.674 -0.059 1.00 0.00 H new ATOM 354 N CYS A 21 0.267 1.561 0.557 1.00 0.00 N ATOM 355 CA CYS A 21 -1.094 2.153 0.403 1.00 0.00 C ATOM 356 C CYS A 21 -1.001 3.660 0.147 1.00 0.00 C ATOM 357 O CYS A 21 -0.106 4.330 0.623 1.00 0.00 O ATOM 358 CB CYS A 21 -1.792 1.881 1.734 1.00 0.00 C ATOM 359 SG CYS A 21 -3.362 2.779 1.787 1.00 0.00 S ATOM 0 H CYS A 21 0.828 1.948 1.316 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.634 1.725 -0.442 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.968 0.812 1.853 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.155 2.193 2.561 1.00 0.00 H new ATOM 0 HG CYS A 21 -4.070 2.477 0.740 1.00 0.00 H new ATOM 364 N ARG A 22 -1.926 4.195 -0.602 1.00 0.00 N ATOM 365 CA ARG A 22 -1.906 5.657 -0.892 1.00 0.00 C ATOM 366 C ARG A 22 -3.247 6.283 -0.499 1.00 0.00 C ATOM 367 O ARG A 22 -4.285 5.924 -1.017 1.00 0.00 O ATOM 368 CB ARG A 22 -1.687 5.759 -2.401 1.00 0.00 C ATOM 369 CG ARG A 22 -0.984 7.078 -2.727 1.00 0.00 C ATOM 370 CD ARG A 22 0.017 6.856 -3.863 1.00 0.00 C ATOM 371 NE ARG A 22 1.166 6.150 -3.230 1.00 0.00 N ATOM 372 CZ ARG A 22 2.385 6.559 -3.452 1.00 0.00 C ATOM 373 NH1 ARG A 22 2.814 6.695 -4.678 1.00 0.00 N ATOM 374 NH2 ARG A 22 3.174 6.831 -2.450 1.00 0.00 N ATOM 0 H ARG A 22 -2.697 3.681 -1.027 1.00 0.00 H new ATOM 0 HA ARG A 22 -1.131 6.182 -0.335 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.086 4.919 -2.750 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.643 5.706 -2.922 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.717 7.831 -3.016 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -0.470 7.456 -1.844 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.420 6.260 -4.664 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.330 7.802 -4.305 1.00 0.00 H new ATOM 0 HE ARG A 22 1.000 5.347 -2.623 1.00 0.00 H new ATOM 0 HH11 ARG A 22 2.196 6.482 -5.461 1.00 0.00 H new ATOM 0 HH12 ARG A 22 3.767 7.015 -4.852 1.00 0.00 H new ATOM 0 HH21 ARG A 22 2.838 6.724 -1.493 1.00 0.00 H new ATOM 0 HH22 ARG A 22 4.127 7.151 -2.623 1.00 0.00 H new ATOM 388 N PHE A 23 -3.235 7.213 0.417 1.00 0.00 N ATOM 389 CA PHE A 23 -4.512 7.853 0.846 1.00 0.00 C ATOM 390 C PHE A 23 -4.674 9.223 0.182 1.00 0.00 C ATOM 391 O PHE A 23 -3.898 10.130 0.409 1.00 0.00 O ATOM 392 CB PHE A 23 -4.385 8.006 2.361 1.00 0.00 C ATOM 393 CG PHE A 23 -5.761 8.041 2.979 1.00 0.00 C ATOM 394 CD1 PHE A 23 -6.680 9.022 2.584 1.00 0.00 C ATOM 395 CD2 PHE A 23 -6.121 7.094 3.945 1.00 0.00 C ATOM 396 CE1 PHE A 23 -7.956 9.054 3.156 1.00 0.00 C ATOM 397 CE2 PHE A 23 -7.398 7.126 4.517 1.00 0.00 C ATOM 398 CZ PHE A 23 -8.316 8.107 4.122 1.00 0.00 C ATOM 0 H PHE A 23 -2.397 7.557 0.886 1.00 0.00 H new ATOM 0 HA PHE A 23 -5.383 7.262 0.564 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -3.810 7.177 2.774 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.843 8.921 2.601 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -6.403 9.753 1.839 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -5.413 6.338 4.249 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -8.664 9.810 2.852 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -7.675 6.395 5.262 1.00 0.00 H new ATOM 0 HZ PHE A 23 -9.302 8.133 4.563 1.00 0.00 H new ATOM 408 N VAL A 24 -5.680 9.382 -0.634 1.00 0.00 N ATOM 409 CA VAL A 24 -5.894 10.696 -1.306 1.00 0.00 C ATOM 410 C VAL A 24 -6.735 11.611 -0.412 1.00 0.00 C ATOM 411 O VAL A 24 -7.892 11.341 -0.144 1.00 0.00 O ATOM 412 CB VAL A 24 -6.646 10.367 -2.594 1.00 0.00 C ATOM 413 CG1 VAL A 24 -6.751 11.622 -3.462 1.00 0.00 C ATOM 414 CG2 VAL A 24 -5.888 9.280 -3.362 1.00 0.00 C ATOM 0 H VAL A 24 -6.363 8.660 -0.865 1.00 0.00 H new ATOM 0 HA VAL A 24 -4.957 11.216 -1.505 1.00 0.00 H new ATOM 0 HB VAL A 24 -7.647 10.012 -2.348 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -7.288 11.385 -4.381 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -7.289 12.397 -2.917 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -5.751 11.979 -3.708 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -6.423 9.044 -4.282 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -4.888 9.637 -3.606 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -5.813 8.384 -2.746 1.00 0.00 H new ATOM 424 N VAL A 25 -6.161 12.690 0.055 1.00 0.00 N ATOM 425 CA VAL A 25 -6.922 13.623 0.937 1.00 0.00 C ATOM 426 C VAL A 25 -7.909 14.453 0.113 1.00 0.00 C ATOM 427 O VAL A 25 -9.106 14.374 0.306 1.00 0.00 O ATOM 428 CB VAL A 25 -5.863 14.524 1.573 1.00 0.00 C ATOM 429 CG1 VAL A 25 -6.499 15.340 2.700 1.00 0.00 C ATOM 430 CG2 VAL A 25 -4.738 13.660 2.146 1.00 0.00 C ATOM 0 H VAL A 25 -5.198 12.965 -0.137 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.508 13.091 1.687 1.00 0.00 H new ATOM 0 HB VAL A 25 -5.458 15.198 0.818 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -5.745 15.983 3.154 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -7.303 15.954 2.295 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.903 14.665 3.455 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -3.982 14.301 2.600 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.144 12.987 2.901 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -4.285 13.075 1.346 1.00 0.00 H new ATOM 440 N ALA A 26 -7.418 15.248 -0.806 1.00 0.00 N ATOM 441 CA ALA A 26 -8.336 16.077 -1.643 1.00 0.00 C ATOM 442 C ALA A 26 -9.558 15.246 -2.037 1.00 0.00 C ATOM 443 O ALA A 26 -10.679 15.571 -1.703 1.00 0.00 O ATOM 444 CB ALA A 26 -7.519 16.454 -2.878 1.00 0.00 C ATOM 0 H ALA A 26 -6.425 15.358 -1.011 1.00 0.00 H new ATOM 0 HA ALA A 26 -8.700 16.961 -1.119 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -8.127 17.066 -3.544 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.637 17.017 -2.573 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -7.209 15.548 -3.400 1.00 0.00 H new ATOM 450 N GLU A 27 -9.340 14.160 -2.723 1.00 0.00 N ATOM 451 CA GLU A 27 -10.477 13.285 -3.116 1.00 0.00 C ATOM 452 C GLU A 27 -10.495 12.057 -2.205 1.00 0.00 C ATOM 453 O GLU A 27 -9.883 11.052 -2.500 1.00 0.00 O ATOM 454 CB GLU A 27 -10.194 12.883 -4.564 1.00 0.00 C ATOM 455 CG GLU A 27 -10.164 14.133 -5.445 1.00 0.00 C ATOM 456 CD GLU A 27 -11.492 14.882 -5.314 1.00 0.00 C ATOM 457 OE1 GLU A 27 -12.512 14.300 -5.644 1.00 0.00 O ATOM 458 OE2 GLU A 27 -11.465 16.024 -4.886 1.00 0.00 O ATOM 0 H GLU A 27 -8.421 13.840 -3.029 1.00 0.00 H new ATOM 0 HA GLU A 27 -11.445 13.778 -3.026 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -9.241 12.358 -4.627 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -10.961 12.194 -4.918 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -9.339 14.780 -5.148 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -9.993 13.854 -6.485 1.00 0.00 H new ATOM 465 N GLN A 28 -11.179 12.149 -1.091 1.00 0.00 N ATOM 466 CA GLN A 28 -11.239 11.006 -0.126 1.00 0.00 C ATOM 467 C GLN A 28 -11.186 9.662 -0.857 1.00 0.00 C ATOM 468 O GLN A 28 -12.198 9.113 -1.244 1.00 0.00 O ATOM 469 CB GLN A 28 -12.577 11.169 0.594 1.00 0.00 C ATOM 470 CG GLN A 28 -12.411 12.138 1.767 1.00 0.00 C ATOM 471 CD GLN A 28 -13.397 13.297 1.615 1.00 0.00 C ATOM 472 OE1 GLN A 28 -13.037 14.444 1.797 1.00 0.00 O ATOM 473 NE2 GLN A 28 -14.634 13.046 1.286 1.00 0.00 N ATOM 0 H GLN A 28 -11.704 12.976 -0.806 1.00 0.00 H new ATOM 0 HA GLN A 28 -10.393 11.014 0.561 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -13.331 11.545 -0.098 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -12.928 10.202 0.954 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -12.586 11.619 2.709 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -11.390 12.517 1.797 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -14.936 12.084 1.133 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -15.299 13.812 1.181 1.00 0.00 H new ATOM 482 N THR A 29 -10.010 9.126 -1.046 1.00 0.00 N ATOM 483 CA THR A 29 -9.894 7.816 -1.750 1.00 0.00 C ATOM 484 C THR A 29 -8.738 7.000 -1.166 1.00 0.00 C ATOM 485 O THR A 29 -7.624 7.066 -1.648 1.00 0.00 O ATOM 486 CB THR A 29 -9.619 8.173 -3.212 1.00 0.00 C ATOM 487 OG1 THR A 29 -10.802 8.691 -3.801 1.00 0.00 O ATOM 488 CG2 THR A 29 -9.175 6.920 -3.970 1.00 0.00 C ATOM 0 H THR A 29 -9.127 9.537 -0.744 1.00 0.00 H new ATOM 0 HA THR A 29 -10.793 7.209 -1.643 1.00 0.00 H new ATOM 0 HB THR A 29 -8.830 8.923 -3.261 1.00 0.00 H new ATOM 0 HG1 THR A 29 -10.895 9.638 -3.569 1.00 0.00 H new ATOM 0 HG21 THR A 29 -8.979 7.175 -5.012 1.00 0.00 H new ATOM 0 HG22 THR A 29 -8.267 6.523 -3.517 1.00 0.00 H new ATOM 0 HG23 THR A 29 -9.962 6.168 -3.922 1.00 0.00 H new ATOM 496 N PRO A 30 -9.049 6.253 -0.142 1.00 0.00 N ATOM 497 CA PRO A 30 -8.031 5.407 0.522 1.00 0.00 C ATOM 498 C PRO A 30 -7.774 4.137 -0.296 1.00 0.00 C ATOM 499 O PRO A 30 -8.471 3.150 -0.162 1.00 0.00 O ATOM 500 CB PRO A 30 -8.675 5.063 1.862 1.00 0.00 C ATOM 501 CG PRO A 30 -10.151 5.174 1.633 1.00 0.00 C ATOM 502 CD PRO A 30 -10.367 6.135 0.489 1.00 0.00 C ATOM 0 HA PRO A 30 -7.066 5.902 0.629 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -8.402 4.058 2.183 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -8.346 5.748 2.644 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -10.576 4.198 1.398 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -10.652 5.532 2.533 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -11.111 5.757 -0.212 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -10.726 7.101 0.844 1.00 0.00 H new ATOM 510 N SER A 31 -6.780 4.152 -1.142 1.00 0.00 N ATOM 511 CA SER A 31 -6.484 2.943 -1.963 1.00 0.00 C ATOM 512 C SER A 31 -5.400 2.098 -1.286 1.00 0.00 C ATOM 513 O SER A 31 -4.459 2.616 -0.721 1.00 0.00 O ATOM 514 CB SER A 31 -5.982 3.485 -3.302 1.00 0.00 C ATOM 515 OG SER A 31 -6.605 4.735 -3.566 1.00 0.00 O ATOM 0 H SER A 31 -6.161 4.947 -1.300 1.00 0.00 H new ATOM 0 HA SER A 31 -7.358 2.303 -2.085 1.00 0.00 H new ATOM 0 HB2 SER A 31 -4.899 3.604 -3.276 1.00 0.00 H new ATOM 0 HB3 SER A 31 -6.206 2.778 -4.101 1.00 0.00 H new ATOM 0 HG SER A 31 -6.284 5.086 -4.423 1.00 0.00 H new ATOM 521 N CYS A 32 -5.528 0.799 -1.337 1.00 0.00 N ATOM 522 CA CYS A 32 -4.505 -0.077 -0.695 1.00 0.00 C ATOM 523 C CYS A 32 -3.921 -1.051 -1.722 1.00 0.00 C ATOM 524 O CYS A 32 -4.633 -1.820 -2.339 1.00 0.00 O ATOM 525 CB CYS A 32 -5.260 -0.834 0.396 1.00 0.00 C ATOM 526 SG CYS A 32 -6.652 -1.726 -0.342 1.00 0.00 S ATOM 0 H CYS A 32 -6.295 0.307 -1.795 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.669 0.493 -0.290 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -4.591 -1.533 0.898 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -5.621 -0.138 1.154 1.00 0.00 H new ATOM 0 HG CYS A 32 -6.333 -2.113 -1.541 1.00 0.00 H new ATOM 531 N VAL A 33 -2.630 -1.023 -1.913 1.00 0.00 N ATOM 532 CA VAL A 33 -1.997 -1.945 -2.901 1.00 0.00 C ATOM 533 C VAL A 33 -0.940 -2.813 -2.212 1.00 0.00 C ATOM 534 O VAL A 33 -0.248 -2.370 -1.318 1.00 0.00 O ATOM 535 CB VAL A 33 -1.349 -1.025 -3.935 1.00 0.00 C ATOM 536 CG1 VAL A 33 -0.473 -1.850 -4.880 1.00 0.00 C ATOM 537 CG2 VAL A 33 -2.439 -0.318 -4.740 1.00 0.00 C ATOM 0 H VAL A 33 -1.985 -0.400 -1.427 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.717 -2.626 -3.355 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.733 -0.285 -3.425 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -0.012 -1.192 -5.616 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.305 -2.355 -4.307 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -1.087 -2.592 -5.391 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -1.978 0.339 -5.478 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -3.055 -1.060 -5.249 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -3.062 0.272 -4.068 1.00 0.00 H new ATOM 547 N CYS A 34 -0.812 -4.047 -2.618 1.00 0.00 N ATOM 548 CA CYS A 34 0.200 -4.939 -1.981 1.00 0.00 C ATOM 549 C CYS A 34 1.275 -5.339 -2.995 1.00 0.00 C ATOM 550 O CYS A 34 1.106 -5.184 -4.188 1.00 0.00 O ATOM 551 CB CYS A 34 -0.586 -6.168 -1.526 1.00 0.00 C ATOM 552 SG CYS A 34 -2.038 -5.637 -0.586 1.00 0.00 S ATOM 0 H CYS A 34 -1.363 -4.476 -3.362 1.00 0.00 H new ATOM 0 HA CYS A 34 0.713 -4.450 -1.153 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.894 -6.757 -2.390 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.045 -6.810 -0.911 1.00 0.00 H new ATOM 0 HG CYS A 34 -2.164 -6.380 0.474 1.00 0.00 H new ATOM 557 N ASP A 35 2.381 -5.851 -2.528 1.00 0.00 N ATOM 558 CA ASP A 35 3.467 -6.262 -3.463 1.00 0.00 C ATOM 559 C ASP A 35 2.885 -7.060 -4.633 1.00 0.00 C ATOM 560 O ASP A 35 2.244 -8.075 -4.448 1.00 0.00 O ATOM 561 CB ASP A 35 4.401 -7.135 -2.626 1.00 0.00 C ATOM 562 CG ASP A 35 5.670 -6.350 -2.292 1.00 0.00 C ATOM 563 OD1 ASP A 35 6.592 -6.384 -3.091 1.00 0.00 O ATOM 564 OD2 ASP A 35 5.698 -5.724 -1.245 1.00 0.00 O ATOM 0 H ASP A 35 2.580 -6.003 -1.539 1.00 0.00 H new ATOM 0 HA ASP A 35 3.988 -5.407 -3.893 1.00 0.00 H new ATOM 0 HB2 ASP A 35 3.901 -7.446 -1.709 1.00 0.00 H new ATOM 0 HB3 ASP A 35 4.656 -8.043 -3.173 1.00 0.00 H new ATOM 569 N GLU A 36 3.105 -6.609 -5.836 1.00 0.00 N ATOM 570 CA GLU A 36 2.564 -7.337 -7.019 1.00 0.00 C ATOM 571 C GLU A 36 2.756 -8.848 -6.854 1.00 0.00 C ATOM 572 O GLU A 36 1.825 -9.619 -6.980 1.00 0.00 O ATOM 573 CB GLU A 36 3.383 -6.823 -8.204 1.00 0.00 C ATOM 574 CG GLU A 36 2.494 -5.967 -9.111 1.00 0.00 C ATOM 575 CD GLU A 36 1.958 -4.773 -8.321 1.00 0.00 C ATOM 576 OE1 GLU A 36 2.764 -3.995 -7.839 1.00 0.00 O ATOM 577 OE2 GLU A 36 0.747 -4.655 -8.213 1.00 0.00 O ATOM 0 H GLU A 36 3.637 -5.766 -6.052 1.00 0.00 H new ATOM 0 HA GLU A 36 1.495 -7.168 -7.151 1.00 0.00 H new ATOM 0 HB2 GLU A 36 4.228 -6.235 -7.847 1.00 0.00 H new ATOM 0 HB3 GLU A 36 3.793 -7.662 -8.767 1.00 0.00 H new ATOM 0 HG2 GLU A 36 3.063 -5.620 -9.973 1.00 0.00 H new ATOM 0 HG3 GLU A 36 1.666 -6.564 -9.495 1.00 0.00 H new ATOM 584 N GLY A 37 3.958 -9.277 -6.583 1.00 0.00 N ATOM 585 CA GLY A 37 4.211 -10.737 -6.421 1.00 0.00 C ATOM 586 C GLY A 37 4.032 -11.140 -4.956 1.00 0.00 C ATOM 587 O GLY A 37 4.880 -11.783 -4.374 1.00 0.00 O ATOM 0 H GLY A 37 4.776 -8.679 -6.467 1.00 0.00 H new ATOM 0 HA2 GLY A 37 3.525 -11.305 -7.049 1.00 0.00 H new ATOM 0 HA3 GLY A 37 5.221 -10.978 -6.752 1.00 0.00 H new ATOM 591 N TYR A 38 2.934 -10.773 -4.355 1.00 0.00 N ATOM 592 CA TYR A 38 2.709 -11.145 -2.928 1.00 0.00 C ATOM 593 C TYR A 38 1.493 -12.075 -2.804 1.00 0.00 C ATOM 594 O TYR A 38 0.762 -12.285 -3.751 1.00 0.00 O ATOM 595 CB TYR A 38 2.483 -9.809 -2.198 1.00 0.00 C ATOM 596 CG TYR A 38 1.006 -9.484 -2.114 1.00 0.00 C ATOM 597 CD1 TYR A 38 0.244 -9.352 -3.283 1.00 0.00 C ATOM 598 CD2 TYR A 38 0.401 -9.317 -0.862 1.00 0.00 C ATOM 599 CE1 TYR A 38 -1.121 -9.054 -3.199 1.00 0.00 C ATOM 600 CE2 TYR A 38 -0.965 -9.019 -0.779 1.00 0.00 C ATOM 601 CZ TYR A 38 -1.725 -8.888 -1.947 1.00 0.00 C ATOM 602 OH TYR A 38 -3.070 -8.594 -1.863 1.00 0.00 O ATOM 0 H TYR A 38 2.184 -10.233 -4.788 1.00 0.00 H new ATOM 0 HA TYR A 38 3.549 -11.691 -2.500 1.00 0.00 H new ATOM 0 HB2 TYR A 38 2.906 -9.862 -1.195 1.00 0.00 H new ATOM 0 HB3 TYR A 38 3.006 -9.010 -2.723 1.00 0.00 H new ATOM 0 HD1 TYR A 38 0.710 -9.480 -4.249 1.00 0.00 H new ATOM 0 HD2 TYR A 38 0.988 -9.418 0.039 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -1.708 -8.952 -4.100 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -1.432 -8.890 0.186 1.00 0.00 H new ATOM 0 HH TYR A 38 -3.185 -7.690 -1.502 1.00 0.00 H new ATOM 612 N ILE A 39 1.275 -12.633 -1.644 1.00 0.00 N ATOM 613 CA ILE A 39 0.110 -13.545 -1.460 1.00 0.00 C ATOM 614 C ILE A 39 -0.388 -13.484 -0.013 1.00 0.00 C ATOM 615 O ILE A 39 0.333 -13.099 0.886 1.00 0.00 O ATOM 616 CB ILE A 39 0.644 -14.940 -1.784 1.00 0.00 C ATOM 617 CG1 ILE A 39 1.272 -14.934 -3.180 1.00 0.00 C ATOM 618 CG2 ILE A 39 -0.507 -15.948 -1.749 1.00 0.00 C ATOM 619 CD1 ILE A 39 1.665 -16.360 -3.567 1.00 0.00 C ATOM 0 H ILE A 39 1.854 -12.497 -0.815 1.00 0.00 H new ATOM 0 HA ILE A 39 -0.732 -13.272 -2.097 1.00 0.00 H new ATOM 0 HB ILE A 39 1.396 -15.221 -1.047 1.00 0.00 H new ATOM 0 HG12 ILE A 39 0.567 -14.530 -3.906 1.00 0.00 H new ATOM 0 HG13 ILE A 39 2.149 -14.287 -3.193 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -0.126 -16.943 -1.980 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -0.956 -15.953 -0.756 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -1.259 -15.667 -2.486 1.00 0.00 H new ATOM 0 HD11 ILE A 39 2.112 -16.357 -4.561 1.00 0.00 H new ATOM 0 HD12 ILE A 39 2.385 -16.747 -2.846 1.00 0.00 H new ATOM 0 HD13 ILE A 39 0.778 -16.994 -3.570 1.00 0.00 H new ATOM 631 N GLY A 40 -1.615 -13.863 0.219 1.00 0.00 N ATOM 632 CA GLY A 40 -2.157 -13.827 1.606 1.00 0.00 C ATOM 633 C GLY A 40 -3.166 -12.684 1.731 1.00 0.00 C ATOM 634 O GLY A 40 -3.000 -11.632 1.146 1.00 0.00 O ATOM 0 H GLY A 40 -2.265 -14.196 -0.493 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -2.636 -14.777 1.845 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -1.346 -13.690 2.321 1.00 0.00 H new ATOM 638 N ALA A 41 -4.210 -12.880 2.488 1.00 0.00 N ATOM 639 CA ALA A 41 -5.230 -11.803 2.646 1.00 0.00 C ATOM 640 C ALA A 41 -4.641 -10.625 3.429 1.00 0.00 C ATOM 641 O ALA A 41 -5.024 -9.487 3.237 1.00 0.00 O ATOM 642 CB ALA A 41 -6.372 -12.452 3.427 1.00 0.00 C ATOM 0 H ALA A 41 -4.402 -13.739 3.004 1.00 0.00 H new ATOM 0 HA ALA A 41 -5.566 -11.408 1.687 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -7.166 -11.722 3.585 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -6.764 -13.298 2.862 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -6.002 -12.800 4.391 1.00 0.00 H new ATOM 648 N ARG A 42 -3.713 -10.888 4.309 1.00 0.00 N ATOM 649 CA ARG A 42 -3.101 -9.781 5.102 1.00 0.00 C ATOM 650 C ARG A 42 -1.745 -9.391 4.503 1.00 0.00 C ATOM 651 O ARG A 42 -0.996 -8.627 5.079 1.00 0.00 O ATOM 652 CB ARG A 42 -2.924 -10.353 6.509 1.00 0.00 C ATOM 653 CG ARG A 42 -3.888 -9.654 7.470 1.00 0.00 C ATOM 654 CD ARG A 42 -5.305 -9.702 6.897 1.00 0.00 C ATOM 655 NE ARG A 42 -6.191 -9.901 8.077 1.00 0.00 N ATOM 656 CZ ARG A 42 -6.736 -8.873 8.666 1.00 0.00 C ATOM 657 NH1 ARG A 42 -6.039 -7.784 8.855 1.00 0.00 N ATOM 658 NH2 ARG A 42 -7.978 -8.929 9.066 1.00 0.00 N ATOM 0 H ARG A 42 -3.352 -11.820 4.514 1.00 0.00 H new ATOM 0 HA ARG A 42 -3.717 -8.882 5.104 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -3.114 -11.426 6.503 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -1.896 -10.213 6.843 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -3.862 -10.140 8.445 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -3.581 -8.619 7.621 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -5.550 -8.779 6.371 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -5.414 -10.516 6.180 1.00 0.00 H new ATOM 0 HE ARG A 42 -6.372 -10.843 8.425 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -5.069 -7.738 8.542 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -6.465 -6.980 9.316 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -8.524 -9.778 8.918 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -8.402 -8.124 9.526 1.00 0.00 H new ATOM 672 N CYS A 43 -1.429 -9.911 3.348 1.00 0.00 N ATOM 673 CA CYS A 43 -0.126 -9.574 2.705 1.00 0.00 C ATOM 674 C CYS A 43 1.033 -10.117 3.546 1.00 0.00 C ATOM 675 O CYS A 43 1.974 -9.411 3.847 1.00 0.00 O ATOM 676 CB CYS A 43 -0.074 -8.043 2.656 1.00 0.00 C ATOM 677 SG CYS A 43 -1.687 -7.378 2.164 1.00 0.00 S ATOM 0 H CYS A 43 -2.018 -10.556 2.821 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.039 -10.013 1.711 1.00 0.00 H new ATOM 0 HB2 CYS A 43 0.207 -7.650 3.633 1.00 0.00 H new ATOM 0 HB3 CYS A 43 0.691 -7.720 1.950 1.00 0.00 H new ATOM 0 HG CYS A 43 -1.736 -6.109 2.441 1.00 0.00 H new ATOM 682 N GLU A 44 0.974 -11.364 3.930 1.00 0.00 N ATOM 683 CA GLU A 44 2.076 -11.940 4.755 1.00 0.00 C ATOM 684 C GLU A 44 2.915 -12.914 3.922 1.00 0.00 C ATOM 685 O GLU A 44 4.101 -13.068 4.139 1.00 0.00 O ATOM 686 CB GLU A 44 1.376 -12.678 5.895 1.00 0.00 C ATOM 687 CG GLU A 44 2.422 -13.253 6.852 1.00 0.00 C ATOM 688 CD GLU A 44 1.810 -14.410 7.643 1.00 0.00 C ATOM 689 OE1 GLU A 44 1.140 -15.228 7.034 1.00 0.00 O ATOM 690 OE2 GLU A 44 2.024 -14.460 8.843 1.00 0.00 O ATOM 0 H GLU A 44 0.214 -12.007 3.709 1.00 0.00 H new ATOM 0 HA GLU A 44 2.756 -11.172 5.122 1.00 0.00 H new ATOM 0 HB2 GLU A 44 0.714 -11.997 6.430 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.754 -13.479 5.496 1.00 0.00 H new ATOM 0 HG2 GLU A 44 3.290 -13.601 6.292 1.00 0.00 H new ATOM 0 HG3 GLU A 44 2.772 -12.478 7.534 1.00 0.00 H new ATOM 697 N ARG A 45 2.311 -13.574 2.973 1.00 0.00 N ATOM 698 CA ARG A 45 3.079 -14.537 2.132 1.00 0.00 C ATOM 699 C ARG A 45 3.757 -13.804 0.971 1.00 0.00 C ATOM 700 O ARG A 45 3.346 -12.730 0.578 1.00 0.00 O ATOM 701 CB ARG A 45 2.038 -15.526 1.609 1.00 0.00 C ATOM 702 CG ARG A 45 1.567 -16.425 2.754 1.00 0.00 C ATOM 703 CD ARG A 45 0.404 -17.295 2.276 1.00 0.00 C ATOM 704 NE ARG A 45 0.022 -18.111 3.461 1.00 0.00 N ATOM 705 CZ ARG A 45 -1.160 -17.971 3.996 1.00 0.00 C ATOM 706 NH1 ARG A 45 -1.508 -16.826 4.518 1.00 0.00 N ATOM 707 NH2 ARG A 45 -1.993 -18.975 4.009 1.00 0.00 N ATOM 0 H ARG A 45 1.321 -13.489 2.743 1.00 0.00 H new ATOM 0 HA ARG A 45 3.868 -15.037 2.694 1.00 0.00 H new ATOM 0 HB2 ARG A 45 1.191 -14.988 1.183 1.00 0.00 H new ATOM 0 HB3 ARG A 45 2.465 -16.131 0.810 1.00 0.00 H new ATOM 0 HG2 ARG A 45 2.388 -17.054 3.098 1.00 0.00 H new ATOM 0 HG3 ARG A 45 1.255 -15.817 3.603 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -0.430 -16.684 1.932 1.00 0.00 H new ATOM 0 HD3 ARG A 45 0.702 -17.928 1.440 1.00 0.00 H new ATOM 0 HE ARG A 45 0.684 -18.780 3.855 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -0.856 -16.042 4.507 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -2.432 -16.716 4.936 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -1.720 -19.869 3.601 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -2.917 -18.866 4.427 1.00 0.00 H new ATOM 721 N VAL A 46 4.792 -14.373 0.420 1.00 0.00 N ATOM 722 CA VAL A 46 5.493 -13.706 -0.714 1.00 0.00 C ATOM 723 C VAL A 46 5.746 -14.708 -1.843 1.00 0.00 C ATOM 724 O VAL A 46 5.835 -15.899 -1.622 1.00 0.00 O ATOM 725 CB VAL A 46 6.816 -13.214 -0.127 1.00 0.00 C ATOM 726 CG1 VAL A 46 7.569 -14.391 0.494 1.00 0.00 C ATOM 727 CG2 VAL A 46 7.667 -12.595 -1.238 1.00 0.00 C ATOM 0 H VAL A 46 5.183 -15.271 0.705 1.00 0.00 H new ATOM 0 HA VAL A 46 4.907 -12.891 -1.139 1.00 0.00 H new ATOM 0 HB VAL A 46 6.616 -12.465 0.640 1.00 0.00 H new ATOM 0 HG11 VAL A 46 8.512 -14.040 0.912 1.00 0.00 H new ATOM 0 HG12 VAL A 46 6.964 -14.834 1.285 1.00 0.00 H new ATOM 0 HG13 VAL A 46 7.769 -15.140 -0.272 1.00 0.00 H new ATOM 0 HG21 VAL A 46 8.611 -12.244 -0.821 1.00 0.00 H new ATOM 0 HG22 VAL A 46 7.866 -13.344 -2.004 1.00 0.00 H new ATOM 0 HG23 VAL A 46 7.132 -11.755 -1.681 1.00 0.00 H new