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 -95:sc= -0.53! USER MOD Set 1.2: A 34 CYS SG : rot -135:sc= 1.14 USER MOD Set 1.3: A 38 TYR OH : rot 180:sc= 0 USER MOD Set 1.4: A 43 CYS SG : rot 133:sc= -1.69! USER MOD Set 2.1: A 8 CYS SG : rot 140:sc= -0.125 USER MOD Set 2.2: A 15 TYR OH : rot -166:sc= -2.65! USER MOD Set 2.3: A 21 CYS SG : rot 22:sc= 0.825 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= -0.127 K(o=-0.13,f=-2.3!) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -175:sc= 0.0355 (180deg=0.0261) USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=-0.087) USER MOD Single : A 18 LYS NZ :NH3+ 177:sc= -2.44 (180deg=-2.57) USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 THR OG1 : rot 80:sc= 0.0164 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 CYS SG : rot 38:sc= 0.583 USER MOD ----------------------------------------------------------------- ATOM 73 N PHE A 5 -0.185 11.730 -4.578 1.00 0.00 N ATOM 74 CA PHE A 5 -0.974 11.661 -3.315 1.00 0.00 C ATOM 75 C PHE A 5 -0.038 11.494 -2.114 1.00 0.00 C ATOM 76 O PHE A 5 1.064 12.006 -2.099 1.00 0.00 O ATOM 77 CB PHE A 5 -1.866 10.429 -3.475 1.00 0.00 C ATOM 78 CG PHE A 5 -2.591 10.500 -4.797 1.00 0.00 C ATOM 79 CD1 PHE A 5 -3.548 11.499 -5.018 1.00 0.00 C ATOM 80 CD2 PHE A 5 -2.306 9.569 -5.802 1.00 0.00 C ATOM 81 CE1 PHE A 5 -4.220 11.565 -6.244 1.00 0.00 C ATOM 82 CE2 PHE A 5 -2.977 9.635 -7.029 1.00 0.00 C ATOM 83 CZ PHE A 5 -3.934 10.633 -7.250 1.00 0.00 C ATOM 0 HA PHE A 5 -1.555 12.567 -3.140 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -1.263 9.522 -3.427 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -2.584 10.378 -2.657 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -3.767 12.218 -4.243 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.568 8.799 -5.631 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -4.959 12.334 -6.414 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -2.757 8.917 -7.805 1.00 0.00 H new ATOM 0 HZ PHE A 5 -4.452 10.684 -8.196 1.00 0.00 H new ATOM 93 N SER A 6 -0.469 10.785 -1.108 1.00 0.00 N ATOM 94 CA SER A 6 0.396 10.589 0.091 1.00 0.00 C ATOM 95 C SER A 6 0.483 9.102 0.446 1.00 0.00 C ATOM 96 O SER A 6 -0.509 8.398 0.466 1.00 0.00 O ATOM 97 CB SER A 6 -0.295 11.367 1.210 1.00 0.00 C ATOM 98 OG SER A 6 0.277 12.665 1.299 1.00 0.00 O ATOM 0 H SER A 6 -1.382 10.333 -1.063 1.00 0.00 H new ATOM 0 HA SER A 6 1.416 10.935 -0.077 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.364 11.441 1.011 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.182 10.841 2.158 1.00 0.00 H new ATOM 0 HG SER A 6 -0.164 13.169 2.015 1.00 0.00 H new ATOM 104 N ARG A 7 1.662 8.621 0.728 1.00 0.00 N ATOM 105 CA ARG A 7 1.814 7.180 1.083 1.00 0.00 C ATOM 106 C ARG A 7 1.623 6.983 2.589 1.00 0.00 C ATOM 107 O ARG A 7 1.955 7.839 3.384 1.00 0.00 O ATOM 108 CB ARG A 7 3.243 6.821 0.673 1.00 0.00 C ATOM 109 CG ARG A 7 3.211 5.670 -0.335 1.00 0.00 C ATOM 110 CD ARG A 7 3.483 6.213 -1.740 1.00 0.00 C ATOM 111 NE ARG A 7 4.833 6.836 -1.655 1.00 0.00 N ATOM 112 CZ ARG A 7 5.172 7.777 -2.495 1.00 0.00 C ATOM 113 NH1 ARG A 7 4.487 8.887 -2.542 1.00 0.00 N ATOM 114 NH2 ARG A 7 6.195 7.607 -3.286 1.00 0.00 N ATOM 0 H ARG A 7 2.527 9.162 0.728 1.00 0.00 H new ATOM 0 HA ARG A 7 1.076 6.552 0.585 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.736 7.689 0.235 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.823 6.534 1.550 1.00 0.00 H new ATOM 0 HG2 ARG A 7 3.958 4.922 -0.072 1.00 0.00 H new ATOM 0 HG3 ARG A 7 2.240 5.175 -0.307 1.00 0.00 H new ATOM 0 HD2 ARG A 7 3.462 5.416 -2.483 1.00 0.00 H new ATOM 0 HD3 ARG A 7 2.729 6.943 -2.034 1.00 0.00 H new ATOM 0 HE ARG A 7 5.493 6.528 -0.941 1.00 0.00 H new ATOM 0 HH11 ARG A 7 3.687 9.019 -1.923 1.00 0.00 H new ATOM 0 HH12 ARG A 7 4.751 9.622 -3.198 1.00 0.00 H new ATOM 0 HH21 ARG A 7 6.730 6.739 -3.249 1.00 0.00 H new ATOM 0 HH22 ARG A 7 6.460 8.342 -3.942 1.00 0.00 H new ATOM 128 N CYS A 8 1.090 5.861 2.985 1.00 0.00 N ATOM 129 CA CYS A 8 0.876 5.608 4.439 1.00 0.00 C ATOM 130 C CYS A 8 2.159 5.063 5.075 1.00 0.00 C ATOM 131 O CYS A 8 2.885 4.310 4.457 1.00 0.00 O ATOM 132 CB CYS A 8 -0.240 4.566 4.500 1.00 0.00 C ATOM 133 SG CYS A 8 -1.628 5.222 5.458 1.00 0.00 S ATOM 0 H CYS A 8 0.793 5.107 2.365 1.00 0.00 H new ATOM 0 HA CYS A 8 0.614 6.516 4.983 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.568 4.310 3.493 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.130 3.648 4.957 1.00 0.00 H new ATOM 0 HG CYS A 8 -2.747 4.879 4.892 1.00 0.00 H new ATOM 138 N PRO A 9 2.391 5.464 6.294 1.00 0.00 N ATOM 139 CA PRO A 9 3.598 5.014 7.028 1.00 0.00 C ATOM 140 C PRO A 9 3.452 3.550 7.452 1.00 0.00 C ATOM 141 O PRO A 9 2.372 2.994 7.436 1.00 0.00 O ATOM 142 CB PRO A 9 3.640 5.932 8.246 1.00 0.00 C ATOM 143 CG PRO A 9 2.225 6.371 8.450 1.00 0.00 C ATOM 144 CD PRO A 9 1.560 6.368 7.097 1.00 0.00 C ATOM 0 HA PRO A 9 4.508 5.067 6.430 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.021 5.407 9.122 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.297 6.785 8.075 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.708 5.699 9.135 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.191 7.366 8.894 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.531 6.014 7.159 1.00 0.00 H new ATOM 0 HD3 PRO A 9 1.528 7.369 6.666 1.00 0.00 H new ATOM 152 N LYS A 10 4.531 2.922 7.833 1.00 0.00 N ATOM 153 CA LYS A 10 4.454 1.496 8.258 1.00 0.00 C ATOM 154 C LYS A 10 3.574 1.360 9.503 1.00 0.00 C ATOM 155 O LYS A 10 2.912 0.361 9.702 1.00 0.00 O ATOM 156 CB LYS A 10 5.897 1.099 8.573 1.00 0.00 C ATOM 157 CG LYS A 10 6.241 -0.200 7.842 1.00 0.00 C ATOM 158 CD LYS A 10 7.530 -0.787 8.421 1.00 0.00 C ATOM 159 CE LYS A 10 7.739 -2.200 7.875 1.00 0.00 C ATOM 160 NZ LYS A 10 8.673 -2.035 6.727 1.00 0.00 N ATOM 0 H LYS A 10 5.463 3.335 7.868 1.00 0.00 H new ATOM 0 HA LYS A 10 4.014 0.859 7.490 1.00 0.00 H new ATOM 0 HB2 LYS A 10 6.579 1.892 8.267 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.023 0.968 9.648 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.425 -0.915 7.946 1.00 0.00 H new ATOM 0 HG3 LYS A 10 6.363 -0.008 6.776 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.379 -0.156 8.159 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.474 -0.811 9.509 1.00 0.00 H new ATOM 0 HE2 LYS A 10 8.160 -2.859 8.635 1.00 0.00 H new ATOM 0 HE3 LYS A 10 6.796 -2.643 7.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 8.865 -2.963 6.299 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 8.243 -1.409 6.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 9.565 -1.617 7.062 1.00 0.00 H new ATOM 174 N GLN A 11 3.559 2.360 10.343 1.00 0.00 N ATOM 175 CA GLN A 11 2.717 2.287 11.572 1.00 0.00 C ATOM 176 C GLN A 11 1.236 2.246 11.193 1.00 0.00 C ATOM 177 O GLN A 11 0.400 1.812 11.959 1.00 0.00 O ATOM 178 CB GLN A 11 3.036 3.565 12.348 1.00 0.00 C ATOM 179 CG GLN A 11 3.615 3.203 13.716 1.00 0.00 C ATOM 180 CD GLN A 11 5.089 2.827 13.562 1.00 0.00 C ATOM 181 OE1 GLN A 11 5.732 3.221 12.609 1.00 0.00 O ATOM 182 NE2 GLN A 11 5.656 2.077 14.466 1.00 0.00 N ATOM 0 H GLN A 11 4.092 3.222 10.232 1.00 0.00 H new ATOM 0 HA GLN A 11 2.921 1.392 12.160 1.00 0.00 H new ATOM 0 HB2 GLN A 11 3.748 4.173 11.790 1.00 0.00 H new ATOM 0 HB3 GLN A 11 2.133 4.163 12.471 1.00 0.00 H new ATOM 0 HG2 GLN A 11 3.513 4.045 14.400 1.00 0.00 H new ATOM 0 HG3 GLN A 11 3.060 2.371 14.149 1.00 0.00 H new ATOM 0 HE21 GLN A 11 5.116 1.746 15.266 1.00 0.00 H new ATOM 0 HE22 GLN A 11 6.639 1.821 14.373 1.00 0.00 H new ATOM 191 N TYR A 12 0.906 2.699 10.015 1.00 0.00 N ATOM 192 CA TYR A 12 -0.521 2.690 9.584 1.00 0.00 C ATOM 193 C TYR A 12 -0.774 1.533 8.616 1.00 0.00 C ATOM 194 O TYR A 12 -1.868 1.355 8.119 1.00 0.00 O ATOM 195 CB TYR A 12 -0.729 4.031 8.882 1.00 0.00 C ATOM 196 CG TYR A 12 -1.588 4.924 9.744 1.00 0.00 C ATOM 197 CD1 TYR A 12 -2.976 4.747 9.770 1.00 0.00 C ATOM 198 CD2 TYR A 12 -0.996 5.927 10.521 1.00 0.00 C ATOM 199 CE1 TYR A 12 -3.772 5.574 10.571 1.00 0.00 C ATOM 200 CE2 TYR A 12 -1.792 6.754 11.322 1.00 0.00 C ATOM 201 CZ TYR A 12 -3.180 6.577 11.347 1.00 0.00 C ATOM 202 OH TYR A 12 -3.965 7.392 12.137 1.00 0.00 O ATOM 0 H TYR A 12 1.563 3.075 9.332 1.00 0.00 H new ATOM 0 HA TYR A 12 -1.205 2.557 10.422 1.00 0.00 H new ATOM 0 HB2 TYR A 12 0.233 4.507 8.692 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -1.204 3.876 7.913 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -3.433 3.972 9.172 1.00 0.00 H new ATOM 0 HD2 TYR A 12 0.075 6.063 10.502 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -4.843 5.438 10.590 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -1.335 7.528 11.920 1.00 0.00 H new ATOM 0 HH TYR A 12 -3.396 8.034 12.611 1.00 0.00 H new ATOM 212 N LYS A 13 0.229 0.745 8.342 1.00 0.00 N ATOM 213 CA LYS A 13 0.042 -0.399 7.404 1.00 0.00 C ATOM 214 C LYS A 13 -0.449 -1.634 8.163 1.00 0.00 C ATOM 215 O LYS A 13 0.130 -2.698 8.074 1.00 0.00 O ATOM 216 CB LYS A 13 1.425 -0.655 6.804 1.00 0.00 C ATOM 217 CG LYS A 13 1.466 -0.121 5.370 1.00 0.00 C ATOM 218 CD LYS A 13 2.891 -0.229 4.825 1.00 0.00 C ATOM 219 CE LYS A 13 3.394 -1.664 4.995 1.00 0.00 C ATOM 220 NZ LYS A 13 4.450 -1.826 3.956 1.00 0.00 N ATOM 0 H LYS A 13 1.169 0.843 8.726 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.701 -0.182 6.636 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.191 -0.167 7.407 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.645 -1.723 6.812 1.00 0.00 H new ATOM 0 HG2 LYS A 13 0.781 -0.688 4.740 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.135 0.917 5.348 1.00 0.00 H new ATOM 0 HD2 LYS A 13 2.912 0.053 3.772 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.547 0.463 5.353 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.796 -1.826 5.995 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.588 -2.384 4.855 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.785 -2.811 3.952 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 4.057 -1.590 3.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.246 -1.191 4.168 1.00 0.00 H new ATOM 234 N HIS A 14 -1.522 -1.510 8.893 1.00 0.00 N ATOM 235 CA HIS A 14 -2.039 -2.687 9.644 1.00 0.00 C ATOM 236 C HIS A 14 -2.948 -3.498 8.728 1.00 0.00 C ATOM 237 O HIS A 14 -3.196 -4.666 8.950 1.00 0.00 O ATOM 238 CB HIS A 14 -2.829 -2.102 10.815 1.00 0.00 C ATOM 239 CG HIS A 14 -1.933 -1.987 12.017 1.00 0.00 C ATOM 240 ND1 HIS A 14 -0.599 -1.625 11.913 1.00 0.00 N ATOM 241 CD2 HIS A 14 -2.163 -2.186 13.356 1.00 0.00 C ATOM 242 CE1 HIS A 14 -0.083 -1.617 13.155 1.00 0.00 C ATOM 243 NE2 HIS A 14 -0.994 -1.951 14.072 1.00 0.00 N ATOM 0 H HIS A 14 -2.060 -0.650 9.002 1.00 0.00 H new ATOM 0 HA HIS A 14 -1.248 -3.349 9.995 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -3.224 -1.122 10.548 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -3.684 -2.738 11.045 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -3.108 -2.480 13.788 1.00 0.00 H new ATOM 0 HE1 HIS A 14 0.943 -1.370 13.383 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -0.861 -2.019 15.081 1.00 0.00 H new ATOM 251 N TYR A 15 -3.414 -2.889 7.677 1.00 0.00 N ATOM 252 CA TYR A 15 -4.272 -3.629 6.712 1.00 0.00 C ATOM 253 C TYR A 15 -3.384 -4.255 5.633 1.00 0.00 C ATOM 254 O TYR A 15 -3.854 -4.959 4.761 1.00 0.00 O ATOM 255 CB TYR A 15 -5.226 -2.590 6.106 1.00 0.00 C ATOM 256 CG TYR A 15 -4.466 -1.339 5.732 1.00 0.00 C ATOM 257 CD1 TYR A 15 -3.464 -1.393 4.757 1.00 0.00 C ATOM 258 CD2 TYR A 15 -4.764 -0.126 6.364 1.00 0.00 C ATOM 259 CE1 TYR A 15 -2.760 -0.235 4.413 1.00 0.00 C ATOM 260 CE2 TYR A 15 -4.059 1.034 6.020 1.00 0.00 C ATOM 261 CZ TYR A 15 -3.057 0.979 5.044 1.00 0.00 C ATOM 262 OH TYR A 15 -2.362 2.122 4.708 1.00 0.00 O ATOM 0 H TYR A 15 -3.239 -1.912 7.443 1.00 0.00 H new ATOM 0 HA TYR A 15 -4.834 -4.433 7.186 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -5.714 -3.005 5.224 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -6.012 -2.347 6.821 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -3.234 -2.329 4.270 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -5.537 -0.085 7.117 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -1.987 -0.277 3.660 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -4.288 1.970 6.507 1.00 0.00 H new ATOM 0 HH TYR A 15 -2.527 2.815 5.381 1.00 0.00 H new ATOM 272 N CYS A 16 -2.095 -4.008 5.691 1.00 0.00 N ATOM 273 CA CYS A 16 -1.170 -4.591 4.673 1.00 0.00 C ATOM 274 C CYS A 16 0.262 -4.615 5.217 1.00 0.00 C ATOM 275 O CYS A 16 0.896 -3.588 5.355 1.00 0.00 O ATOM 276 CB CYS A 16 -1.256 -3.655 3.465 1.00 0.00 C ATOM 277 SG CYS A 16 -2.688 -4.095 2.450 1.00 0.00 S ATOM 0 H CYS A 16 -1.647 -3.428 6.400 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.439 -5.615 4.416 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.340 -2.621 3.800 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.344 -3.725 2.873 1.00 0.00 H new ATOM 0 HG CYS A 16 -2.313 -4.889 1.491 1.00 0.00 H new ATOM 282 N ILE A 17 0.780 -5.773 5.524 1.00 0.00 N ATOM 283 CA ILE A 17 2.174 -5.841 6.053 1.00 0.00 C ATOM 284 C ILE A 17 3.176 -5.563 4.928 1.00 0.00 C ATOM 285 O ILE A 17 4.008 -4.685 5.030 1.00 0.00 O ATOM 286 CB ILE A 17 2.335 -7.267 6.580 1.00 0.00 C ATOM 287 CG1 ILE A 17 1.186 -7.591 7.538 1.00 0.00 C ATOM 288 CG2 ILE A 17 3.665 -7.387 7.327 1.00 0.00 C ATOM 289 CD1 ILE A 17 1.076 -6.491 8.596 1.00 0.00 C ATOM 0 H ILE A 17 0.303 -6.670 5.433 1.00 0.00 H new ATOM 0 HA ILE A 17 2.357 -5.102 6.833 1.00 0.00 H new ATOM 0 HB ILE A 17 2.321 -7.966 5.744 1.00 0.00 H new ATOM 0 HG12 ILE A 17 0.250 -7.673 6.985 1.00 0.00 H new ATOM 0 HG13 ILE A 17 1.359 -8.555 8.017 1.00 0.00 H new ATOM 0 HG21 ILE A 17 3.781 -8.403 7.703 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.486 -7.156 6.648 1.00 0.00 H new ATOM 0 HG23 ILE A 17 3.677 -6.687 8.163 1.00 0.00 H new ATOM 0 HD11 ILE A 17 0.258 -6.722 9.278 1.00 0.00 H new ATOM 0 HD12 ILE A 17 2.009 -6.431 9.156 1.00 0.00 H new ATOM 0 HD13 ILE A 17 0.883 -5.535 8.109 1.00 0.00 H new ATOM 301 N LYS A 18 3.098 -6.302 3.855 1.00 0.00 N ATOM 302 CA LYS A 18 4.043 -6.073 2.723 1.00 0.00 C ATOM 303 C LYS A 18 3.312 -5.392 1.560 1.00 0.00 C ATOM 304 O LYS A 18 3.341 -5.854 0.436 1.00 0.00 O ATOM 305 CB LYS A 18 4.525 -7.466 2.316 1.00 0.00 C ATOM 306 CG LYS A 18 3.367 -8.247 1.695 1.00 0.00 C ATOM 307 CD LYS A 18 3.614 -9.748 1.860 1.00 0.00 C ATOM 308 CE LYS A 18 5.022 -10.092 1.367 1.00 0.00 C ATOM 309 NZ LYS A 18 4.944 -9.986 -0.118 1.00 0.00 N ATOM 0 H LYS A 18 2.423 -7.053 3.713 1.00 0.00 H new ATOM 0 HA LYS A 18 4.874 -5.425 3.001 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.346 -7.384 1.603 1.00 0.00 H new ATOM 0 HB3 LYS A 18 4.910 -7.997 3.186 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.428 -7.968 2.174 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.272 -7.998 0.638 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.504 -10.032 2.907 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.872 -10.313 1.297 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.762 -9.403 1.774 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.315 -11.095 1.677 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 5.884 -10.158 -0.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 4.273 -10.693 -0.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 4.620 -9.033 -0.382 1.00 0.00 H new ATOM 323 N GLY A 19 2.654 -4.298 1.828 1.00 0.00 N ATOM 324 CA GLY A 19 1.919 -3.584 0.746 1.00 0.00 C ATOM 325 C GLY A 19 1.855 -2.094 1.075 1.00 0.00 C ATOM 326 O GLY A 19 1.785 -1.704 2.224 1.00 0.00 O ATOM 0 H GLY A 19 2.593 -3.867 2.751 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.420 -3.735 -0.210 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.912 -3.989 0.646 1.00 0.00 H new ATOM 330 N ARG A 20 1.877 -1.254 0.077 1.00 0.00 N ATOM 331 CA ARG A 20 1.818 0.212 0.338 1.00 0.00 C ATOM 332 C ARG A 20 0.406 0.737 0.068 1.00 0.00 C ATOM 333 O ARG A 20 -0.254 0.319 -0.863 1.00 0.00 O ATOM 334 CB ARG A 20 2.819 0.829 -0.637 1.00 0.00 C ATOM 335 CG ARG A 20 4.222 0.767 -0.028 1.00 0.00 C ATOM 336 CD ARG A 20 5.267 0.929 -1.133 1.00 0.00 C ATOM 337 NE ARG A 20 4.894 -0.077 -2.164 1.00 0.00 N ATOM 338 CZ ARG A 20 5.061 0.194 -3.430 1.00 0.00 C ATOM 339 NH1 ARG A 20 6.265 0.308 -3.919 1.00 0.00 N ATOM 340 NH2 ARG A 20 4.024 0.352 -4.205 1.00 0.00 N ATOM 0 H ARG A 20 1.933 -1.519 -0.906 1.00 0.00 H new ATOM 0 HA ARG A 20 2.056 0.459 1.373 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.798 0.293 -1.586 1.00 0.00 H new ATOM 0 HB3 ARG A 20 2.547 1.863 -0.849 1.00 0.00 H new ATOM 0 HG2 ARG A 20 4.341 1.553 0.718 1.00 0.00 H new ATOM 0 HG3 ARG A 20 4.365 -0.184 0.486 1.00 0.00 H new ATOM 0 HD2 ARG A 20 5.254 1.939 -1.544 1.00 0.00 H new ATOM 0 HD3 ARG A 20 6.273 0.752 -0.754 1.00 0.00 H new ATOM 0 HE ARG A 20 4.508 -0.978 -1.882 1.00 0.00 H new ATOM 0 HH11 ARG A 20 7.076 0.185 -3.312 1.00 0.00 H new ATOM 0 HH12 ARG A 20 6.396 0.520 -4.908 1.00 0.00 H new ATOM 0 HH21 ARG A 20 3.083 0.264 -3.822 1.00 0.00 H new ATOM 0 HH22 ARG A 20 4.154 0.564 -5.194 1.00 0.00 H new ATOM 354 N CYS A 21 -0.063 1.645 0.878 1.00 0.00 N ATOM 355 CA CYS A 21 -1.434 2.191 0.672 1.00 0.00 C ATOM 356 C CYS A 21 -1.371 3.683 0.340 1.00 0.00 C ATOM 357 O CYS A 21 -0.829 4.473 1.088 1.00 0.00 O ATOM 358 CB CYS A 21 -2.146 1.971 2.007 1.00 0.00 C ATOM 359 SG CYS A 21 -3.775 2.760 1.966 1.00 0.00 S ATOM 0 H CYS A 21 0.444 2.033 1.674 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.951 1.706 -0.156 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.253 0.904 2.202 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.551 2.386 2.821 1.00 0.00 H new ATOM 0 HG CYS A 21 -4.149 2.919 0.731 1.00 0.00 H new ATOM 364 N ARG A 22 -1.929 4.075 -0.772 1.00 0.00 N ATOM 365 CA ARG A 22 -1.909 5.518 -1.149 1.00 0.00 C ATOM 366 C ARG A 22 -3.221 6.182 -0.724 1.00 0.00 C ATOM 367 O ARG A 22 -4.261 5.949 -1.307 1.00 0.00 O ATOM 368 CB ARG A 22 -1.763 5.534 -2.672 1.00 0.00 C ATOM 369 CG ARG A 22 -0.812 6.659 -3.081 1.00 0.00 C ATOM 370 CD ARG A 22 -0.293 6.401 -4.497 1.00 0.00 C ATOM 371 NE ARG A 22 0.926 7.246 -4.620 1.00 0.00 N ATOM 372 CZ ARG A 22 1.610 7.247 -5.731 1.00 0.00 C ATOM 373 NH1 ARG A 22 1.056 7.661 -6.838 1.00 0.00 N ATOM 374 NH2 ARG A 22 2.848 6.831 -5.735 1.00 0.00 N ATOM 0 H ARG A 22 -2.398 3.459 -1.436 1.00 0.00 H new ATOM 0 HA ARG A 22 -1.100 6.064 -0.664 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.381 4.575 -3.021 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.737 5.678 -3.140 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.328 7.618 -3.041 1.00 0.00 H new ATOM 0 HG3 ARG A 22 0.022 6.716 -2.382 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.059 5.347 -4.646 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.038 6.671 -5.246 1.00 0.00 H new ATOM 0 HE ARG A 22 1.227 7.824 -3.836 1.00 0.00 H new ATOM 0 HH11 ARG A 22 0.088 7.984 -6.834 1.00 0.00 H new ATOM 0 HH12 ARG A 22 1.591 7.662 -7.707 1.00 0.00 H new ATOM 0 HH21 ARG A 22 3.279 6.506 -4.870 1.00 0.00 H new ATOM 0 HH22 ARG A 22 3.383 6.831 -6.603 1.00 0.00 H new ATOM 388 N PHE A 23 -3.181 7.000 0.290 1.00 0.00 N ATOM 389 CA PHE A 23 -4.430 7.670 0.755 1.00 0.00 C ATOM 390 C PHE A 23 -4.610 9.015 0.048 1.00 0.00 C ATOM 391 O PHE A 23 -3.861 9.946 0.264 1.00 0.00 O ATOM 392 CB PHE A 23 -4.231 7.874 2.257 1.00 0.00 C ATOM 393 CG PHE A 23 -5.575 7.942 2.938 1.00 0.00 C ATOM 394 CD1 PHE A 23 -6.504 8.916 2.556 1.00 0.00 C ATOM 395 CD2 PHE A 23 -5.895 7.029 3.952 1.00 0.00 C ATOM 396 CE1 PHE A 23 -7.751 8.981 3.187 1.00 0.00 C ATOM 397 CE2 PHE A 23 -7.143 7.093 4.583 1.00 0.00 C ATOM 398 CZ PHE A 23 -8.071 8.070 4.200 1.00 0.00 C ATOM 0 H PHE A 23 -2.340 7.234 0.817 1.00 0.00 H new ATOM 0 HA PHE A 23 -5.320 7.080 0.536 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -3.643 7.055 2.671 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.672 8.792 2.439 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -6.258 9.618 1.773 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -5.179 6.276 4.247 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -8.467 9.734 2.892 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -7.390 6.390 5.364 1.00 0.00 H new ATOM 0 HZ PHE A 23 -9.034 8.120 4.687 1.00 0.00 H new ATOM 408 N VAL A 24 -5.600 9.123 -0.795 1.00 0.00 N ATOM 409 CA VAL A 24 -5.829 10.409 -1.513 1.00 0.00 C ATOM 410 C VAL A 24 -6.587 11.386 -0.610 1.00 0.00 C ATOM 411 O VAL A 24 -7.713 11.137 -0.215 1.00 0.00 O ATOM 412 CB VAL A 24 -6.674 10.037 -2.730 1.00 0.00 C ATOM 413 CG1 VAL A 24 -7.073 11.309 -3.482 1.00 0.00 C ATOM 414 CG2 VAL A 24 -5.860 9.132 -3.657 1.00 0.00 C ATOM 0 H VAL A 24 -6.260 8.377 -1.018 1.00 0.00 H new ATOM 0 HA VAL A 24 -4.897 10.897 -1.799 1.00 0.00 H new ATOM 0 HB VAL A 24 -7.571 9.511 -2.403 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -7.676 11.044 -4.351 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -7.652 11.955 -2.822 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -6.176 11.834 -3.810 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -6.462 8.866 -4.526 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -4.963 9.658 -3.984 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -5.574 8.226 -3.122 1.00 0.00 H new ATOM 424 N VAL A 25 -5.973 12.494 -0.281 1.00 0.00 N ATOM 425 CA VAL A 25 -6.645 13.495 0.600 1.00 0.00 C ATOM 426 C VAL A 25 -7.612 14.359 -0.215 1.00 0.00 C ATOM 427 O VAL A 25 -8.787 14.431 0.082 1.00 0.00 O ATOM 428 CB VAL A 25 -5.510 14.351 1.162 1.00 0.00 C ATOM 429 CG1 VAL A 25 -6.091 15.445 2.059 1.00 0.00 C ATOM 430 CG2 VAL A 25 -4.566 13.468 1.983 1.00 0.00 C ATOM 0 H VAL A 25 -5.033 12.749 -0.585 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.231 13.021 1.388 1.00 0.00 H new ATOM 0 HB VAL A 25 -4.960 14.809 0.340 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -5.281 16.055 2.460 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -6.765 16.073 1.477 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.641 14.987 2.881 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -3.756 14.077 2.385 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.118 13.011 2.804 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -4.151 12.687 1.345 1.00 0.00 H new ATOM 440 N ALA A 26 -7.127 15.012 -1.242 1.00 0.00 N ATOM 441 CA ALA A 26 -8.026 15.867 -2.074 1.00 0.00 C ATOM 442 C ALA A 26 -9.356 15.145 -2.295 1.00 0.00 C ATOM 443 O ALA A 26 -10.418 15.725 -2.190 1.00 0.00 O ATOM 444 CB ALA A 26 -7.287 16.052 -3.399 1.00 0.00 C ATOM 0 H ALA A 26 -6.151 14.990 -1.539 1.00 0.00 H new ATOM 0 HA ALA A 26 -8.250 16.824 -1.603 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -7.886 16.672 -4.066 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.328 16.537 -3.216 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -7.119 15.079 -3.861 1.00 0.00 H new ATOM 450 N GLU A 27 -9.296 13.875 -2.578 1.00 0.00 N ATOM 451 CA GLU A 27 -10.543 13.092 -2.785 1.00 0.00 C ATOM 452 C GLU A 27 -10.532 11.884 -1.848 1.00 0.00 C ATOM 453 O GLU A 27 -9.923 10.875 -2.138 1.00 0.00 O ATOM 454 CB GLU A 27 -10.500 12.644 -4.247 1.00 0.00 C ATOM 455 CG GLU A 27 -11.834 11.995 -4.620 1.00 0.00 C ATOM 456 CD GLU A 27 -11.893 11.779 -6.134 1.00 0.00 C ATOM 457 OE1 GLU A 27 -11.440 10.737 -6.582 1.00 0.00 O ATOM 458 OE2 GLU A 27 -12.388 12.658 -6.819 1.00 0.00 O ATOM 0 H GLU A 27 -8.431 13.343 -2.675 1.00 0.00 H new ATOM 0 HA GLU A 27 -11.445 13.666 -2.575 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -10.305 13.499 -4.895 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -9.684 11.937 -4.398 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -11.944 11.042 -4.102 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -12.661 12.629 -4.300 1.00 0.00 H new ATOM 465 N GLN A 28 -11.188 11.993 -0.720 1.00 0.00 N ATOM 466 CA GLN A 28 -11.215 10.868 0.265 1.00 0.00 C ATOM 467 C GLN A 28 -11.213 9.511 -0.445 1.00 0.00 C ATOM 468 O GLN A 28 -12.250 8.965 -0.763 1.00 0.00 O ATOM 469 CB GLN A 28 -12.518 11.058 1.043 1.00 0.00 C ATOM 470 CG GLN A 28 -12.224 11.774 2.362 1.00 0.00 C ATOM 471 CD GLN A 28 -12.846 10.989 3.520 1.00 0.00 C ATOM 472 OE1 GLN A 28 -12.199 10.151 4.118 1.00 0.00 O ATOM 473 NE2 GLN A 28 -14.082 11.225 3.863 1.00 0.00 N ATOM 0 H GLN A 28 -11.711 12.821 -0.437 1.00 0.00 H new ATOM 0 HA GLN A 28 -10.338 10.878 0.912 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -13.226 11.639 0.452 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -12.982 10.091 1.237 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -11.147 11.864 2.507 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -12.628 12.786 2.336 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -14.625 11.928 3.362 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -14.506 10.707 4.633 1.00 0.00 H new ATOM 482 N THR A 29 -10.054 8.960 -0.692 1.00 0.00 N ATOM 483 CA THR A 29 -9.994 7.637 -1.379 1.00 0.00 C ATOM 484 C THR A 29 -8.772 6.845 -0.908 1.00 0.00 C ATOM 485 O THR A 29 -7.728 6.883 -1.529 1.00 0.00 O ATOM 486 CB THR A 29 -9.883 7.964 -2.870 1.00 0.00 C ATOM 487 OG1 THR A 29 -11.134 8.446 -3.341 1.00 0.00 O ATOM 488 CG2 THR A 29 -9.497 6.701 -3.642 1.00 0.00 C ATOM 0 H THR A 29 -9.151 9.367 -0.449 1.00 0.00 H new ATOM 0 HA THR A 29 -10.868 7.023 -1.162 1.00 0.00 H new ATOM 0 HB THR A 29 -9.119 8.727 -3.021 1.00 0.00 H new ATOM 0 HG1 THR A 29 -11.237 9.388 -3.090 1.00 0.00 H new ATOM 0 HG21 THR A 29 -9.418 6.934 -4.704 1.00 0.00 H new ATOM 0 HG22 THR A 29 -8.538 6.332 -3.279 1.00 0.00 H new ATOM 0 HG23 THR A 29 -10.260 5.937 -3.494 1.00 0.00 H new ATOM 496 N PRO A 30 -8.950 6.147 0.181 1.00 0.00 N ATOM 497 CA PRO A 30 -7.852 5.328 0.752 1.00 0.00 C ATOM 498 C PRO A 30 -7.619 4.078 -0.101 1.00 0.00 C ATOM 499 O PRO A 30 -8.332 3.101 0.006 1.00 0.00 O ATOM 500 CB PRO A 30 -8.371 4.951 2.137 1.00 0.00 C ATOM 501 CG PRO A 30 -9.860 5.024 2.026 1.00 0.00 C ATOM 502 CD PRO A 30 -10.178 6.058 0.976 1.00 0.00 C ATOM 0 HA PRO A 30 -6.898 5.854 0.787 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -8.045 3.951 2.422 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -7.998 5.636 2.898 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -10.273 4.054 1.749 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -10.304 5.298 2.983 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -11.028 5.757 0.364 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -10.433 7.018 1.425 1.00 0.00 H new ATOM 510 N SER A 31 -6.622 4.100 -0.943 1.00 0.00 N ATOM 511 CA SER A 31 -6.344 2.910 -1.798 1.00 0.00 C ATOM 512 C SER A 31 -5.245 2.057 -1.163 1.00 0.00 C ATOM 513 O SER A 31 -4.228 2.560 -0.731 1.00 0.00 O ATOM 514 CB SER A 31 -5.873 3.480 -3.134 1.00 0.00 C ATOM 515 OG SER A 31 -5.353 2.427 -3.936 1.00 0.00 O ATOM 0 H SER A 31 -5.989 4.889 -1.076 1.00 0.00 H new ATOM 0 HA SER A 31 -7.219 2.271 -1.916 1.00 0.00 H new ATOM 0 HB2 SER A 31 -6.702 3.968 -3.647 1.00 0.00 H new ATOM 0 HB3 SER A 31 -5.108 4.239 -2.969 1.00 0.00 H new ATOM 0 HG SER A 31 -5.051 2.789 -4.795 1.00 0.00 H new ATOM 521 N CYS A 32 -5.440 0.769 -1.104 1.00 0.00 N ATOM 522 CA CYS A 32 -4.404 -0.113 -0.494 1.00 0.00 C ATOM 523 C CYS A 32 -3.796 -1.035 -1.554 1.00 0.00 C ATOM 524 O CYS A 32 -4.385 -2.023 -1.943 1.00 0.00 O ATOM 525 CB CYS A 32 -5.151 -0.928 0.562 1.00 0.00 C ATOM 526 SG CYS A 32 -6.512 -1.828 -0.221 1.00 0.00 S ATOM 0 H CYS A 32 -6.270 0.289 -1.451 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.580 0.457 -0.064 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -4.469 -1.627 1.046 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -5.537 -0.269 1.340 1.00 0.00 H new ATOM 0 HG CYS A 32 -6.135 -2.253 -1.390 1.00 0.00 H new ATOM 531 N VAL A 33 -2.619 -0.720 -2.021 1.00 0.00 N ATOM 532 CA VAL A 33 -1.971 -1.581 -3.051 1.00 0.00 C ATOM 533 C VAL A 33 -0.946 -2.508 -2.390 1.00 0.00 C ATOM 534 O VAL A 33 -0.028 -2.064 -1.729 1.00 0.00 O ATOM 535 CB VAL A 33 -1.280 -0.605 -4.004 1.00 0.00 C ATOM 536 CG1 VAL A 33 -0.273 -1.365 -4.871 1.00 0.00 C ATOM 537 CG2 VAL A 33 -2.327 0.055 -4.904 1.00 0.00 C ATOM 0 H VAL A 33 -2.078 0.096 -1.734 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.686 -2.218 -3.571 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.760 0.160 -3.427 1.00 0.00 H new ATOM 0 HG11 VAL A 33 0.220 -0.670 -5.551 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.473 -1.838 -4.232 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -0.794 -2.129 -5.448 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -1.836 0.751 -5.584 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -2.846 -0.711 -5.481 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -3.047 0.595 -4.289 1.00 0.00 H new ATOM 547 N CYS A 34 -1.097 -3.793 -2.559 1.00 0.00 N ATOM 548 CA CYS A 34 -0.133 -4.747 -1.936 1.00 0.00 C ATOM 549 C CYS A 34 0.956 -5.135 -2.939 1.00 0.00 C ATOM 550 O CYS A 34 0.760 -5.070 -4.137 1.00 0.00 O ATOM 551 CB CYS A 34 -0.971 -5.967 -1.555 1.00 0.00 C ATOM 552 SG CYS A 34 -2.473 -5.430 -0.700 1.00 0.00 S ATOM 0 H CYS A 34 -1.846 -4.225 -3.101 1.00 0.00 H new ATOM 0 HA CYS A 34 0.373 -4.315 -1.073 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.232 -6.534 -2.448 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.393 -6.632 -0.913 1.00 0.00 H new ATOM 0 HG CYS A 34 -2.664 -6.173 0.349 1.00 0.00 H new ATOM 557 N ASP A 35 2.102 -5.541 -2.461 1.00 0.00 N ATOM 558 CA ASP A 35 3.197 -5.934 -3.394 1.00 0.00 C ATOM 559 C ASP A 35 2.638 -6.796 -4.529 1.00 0.00 C ATOM 560 O ASP A 35 2.014 -7.813 -4.300 1.00 0.00 O ATOM 561 CB ASP A 35 4.178 -6.739 -2.541 1.00 0.00 C ATOM 562 CG ASP A 35 5.331 -5.837 -2.098 1.00 0.00 C ATOM 563 OD1 ASP A 35 5.714 -4.975 -2.872 1.00 0.00 O ATOM 564 OD2 ASP A 35 5.812 -6.024 -0.993 1.00 0.00 O ATOM 0 H ASP A 35 2.326 -5.617 -1.469 1.00 0.00 H new ATOM 0 HA ASP A 35 3.676 -5.071 -3.856 1.00 0.00 H new ATOM 0 HB2 ASP A 35 3.667 -7.148 -1.669 1.00 0.00 H new ATOM 0 HB3 ASP A 35 4.563 -7.585 -3.111 1.00 0.00 H new ATOM 569 N GLU A 36 2.854 -6.398 -5.751 1.00 0.00 N ATOM 570 CA GLU A 36 2.331 -7.194 -6.897 1.00 0.00 C ATOM 571 C GLU A 36 2.666 -8.677 -6.712 1.00 0.00 C ATOM 572 O GLU A 36 1.816 -9.537 -6.839 1.00 0.00 O ATOM 573 CB GLU A 36 3.045 -6.632 -8.127 1.00 0.00 C ATOM 574 CG GLU A 36 2.022 -6.357 -9.229 1.00 0.00 C ATOM 575 CD GLU A 36 2.693 -6.509 -10.596 1.00 0.00 C ATOM 576 OE1 GLU A 36 3.173 -7.593 -10.880 1.00 0.00 O ATOM 577 OE2 GLU A 36 2.717 -5.538 -11.333 1.00 0.00 O ATOM 0 H GLU A 36 3.370 -5.556 -6.007 1.00 0.00 H new ATOM 0 HA GLU A 36 1.247 -7.124 -6.986 1.00 0.00 H new ATOM 0 HB2 GLU A 36 3.571 -5.713 -7.867 1.00 0.00 H new ATOM 0 HB3 GLU A 36 3.795 -7.340 -8.480 1.00 0.00 H new ATOM 0 HG2 GLU A 36 1.185 -7.049 -9.144 1.00 0.00 H new ATOM 0 HG3 GLU A 36 1.616 -5.351 -9.121 1.00 0.00 H new ATOM 584 N GLY A 37 3.899 -8.986 -6.416 1.00 0.00 N ATOM 585 CA GLY A 37 4.285 -10.414 -6.228 1.00 0.00 C ATOM 586 C GLY A 37 4.116 -10.808 -4.759 1.00 0.00 C ATOM 587 O GLY A 37 4.983 -11.422 -4.169 1.00 0.00 O ATOM 0 H GLY A 37 4.655 -8.312 -6.296 1.00 0.00 H new ATOM 0 HA2 GLY A 37 3.667 -11.053 -6.859 1.00 0.00 H new ATOM 0 HA3 GLY A 37 5.319 -10.564 -6.538 1.00 0.00 H new ATOM 591 N TYR A 38 3.006 -10.464 -4.162 1.00 0.00 N ATOM 592 CA TYR A 38 2.791 -10.826 -2.730 1.00 0.00 C ATOM 593 C TYR A 38 1.678 -11.877 -2.607 1.00 0.00 C ATOM 594 O TYR A 38 0.995 -12.186 -3.563 1.00 0.00 O ATOM 595 CB TYR A 38 2.407 -9.506 -2.036 1.00 0.00 C ATOM 596 CG TYR A 38 0.902 -9.342 -1.983 1.00 0.00 C ATOM 597 CD1 TYR A 38 0.153 -9.310 -3.166 1.00 0.00 C ATOM 598 CD2 TYR A 38 0.258 -9.224 -0.745 1.00 0.00 C ATOM 599 CE1 TYR A 38 -1.239 -9.162 -3.109 1.00 0.00 C ATOM 600 CE2 TYR A 38 -1.134 -9.076 -0.690 1.00 0.00 C ATOM 601 CZ TYR A 38 -1.881 -9.045 -1.872 1.00 0.00 C ATOM 602 OH TYR A 38 -3.253 -8.900 -1.817 1.00 0.00 O ATOM 0 H TYR A 38 2.242 -9.950 -4.601 1.00 0.00 H new ATOM 0 HA TYR A 38 3.676 -11.269 -2.273 1.00 0.00 H new ATOM 0 HB2 TYR A 38 2.815 -9.490 -1.025 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.850 -8.666 -2.572 1.00 0.00 H new ATOM 0 HD1 TYR A 38 0.648 -9.399 -4.122 1.00 0.00 H new ATOM 0 HD2 TYR A 38 0.835 -9.247 0.168 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -1.817 -9.138 -4.021 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -1.630 -8.986 0.265 1.00 0.00 H new ATOM 0 HH TYR A 38 -3.538 -8.833 -0.882 1.00 0.00 H new ATOM 612 N ILE A 39 1.492 -12.423 -1.436 1.00 0.00 N ATOM 613 CA ILE A 39 0.426 -13.448 -1.248 1.00 0.00 C ATOM 614 C ILE A 39 -0.201 -13.313 0.142 1.00 0.00 C ATOM 615 O ILE A 39 0.424 -12.842 1.072 1.00 0.00 O ATOM 616 CB ILE A 39 1.138 -14.793 -1.385 1.00 0.00 C ATOM 617 CG1 ILE A 39 1.602 -14.979 -2.832 1.00 0.00 C ATOM 618 CG2 ILE A 39 0.175 -15.921 -1.011 1.00 0.00 C ATOM 619 CD1 ILE A 39 0.381 -15.157 -3.738 1.00 0.00 C ATOM 0 H ILE A 39 2.033 -12.203 -0.600 1.00 0.00 H new ATOM 0 HA ILE A 39 -0.381 -13.339 -1.972 1.00 0.00 H new ATOM 0 HB ILE A 39 2.001 -14.816 -0.720 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.184 -14.115 -3.153 1.00 0.00 H new ATOM 0 HG13 ILE A 39 2.255 -15.849 -2.907 1.00 0.00 H new ATOM 0 HG21 ILE A 39 0.683 -16.880 -1.109 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -0.157 -15.789 0.019 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -0.688 -15.898 -1.676 1.00 0.00 H new ATOM 0 HD11 ILE A 39 0.709 -15.290 -4.769 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -0.183 -16.034 -3.421 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -0.254 -14.274 -3.670 1.00 0.00 H new ATOM 631 N GLY A 40 -1.431 -13.724 0.293 1.00 0.00 N ATOM 632 CA GLY A 40 -2.093 -13.620 1.624 1.00 0.00 C ATOM 633 C GLY A 40 -3.176 -12.540 1.579 1.00 0.00 C ATOM 634 O GLY A 40 -3.132 -11.637 0.766 1.00 0.00 O ATOM 0 H GLY A 40 -2.005 -14.127 -0.447 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -2.533 -14.579 1.898 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -1.356 -13.378 2.389 1.00 0.00 H new ATOM 638 N ALA A 41 -4.146 -12.622 2.449 1.00 0.00 N ATOM 639 CA ALA A 41 -5.231 -11.597 2.458 1.00 0.00 C ATOM 640 C ALA A 41 -4.722 -10.296 3.082 1.00 0.00 C ATOM 641 O ALA A 41 -5.034 -9.213 2.625 1.00 0.00 O ATOM 642 CB ALA A 41 -6.342 -12.203 3.317 1.00 0.00 C ATOM 0 H ALA A 41 -4.235 -13.354 3.154 1.00 0.00 H new ATOM 0 HA ALA A 41 -5.578 -11.355 1.454 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -7.179 -11.507 3.373 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -6.677 -13.139 2.871 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -5.962 -12.395 4.321 1.00 0.00 H new ATOM 648 N ARG A 42 -3.941 -10.391 4.123 1.00 0.00 N ATOM 649 CA ARG A 42 -3.412 -9.158 4.774 1.00 0.00 C ATOM 650 C ARG A 42 -2.002 -8.856 4.266 1.00 0.00 C ATOM 651 O ARG A 42 -1.294 -8.038 4.819 1.00 0.00 O ATOM 652 CB ARG A 42 -3.387 -9.481 6.269 1.00 0.00 C ATOM 653 CG ARG A 42 -4.764 -9.203 6.873 1.00 0.00 C ATOM 654 CD ARG A 42 -4.683 -7.977 7.786 1.00 0.00 C ATOM 655 NE ARG A 42 -3.910 -8.431 8.974 1.00 0.00 N ATOM 656 CZ ARG A 42 -4.447 -9.266 9.822 1.00 0.00 C ATOM 657 NH1 ARG A 42 -5.651 -9.049 10.275 1.00 0.00 N ATOM 658 NH2 ARG A 42 -3.780 -10.316 10.217 1.00 0.00 N ATOM 0 H ARG A 42 -3.646 -11.269 4.551 1.00 0.00 H new ATOM 0 HA ARG A 42 -4.021 -8.281 4.556 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -3.115 -10.525 6.422 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -2.630 -8.878 6.770 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -5.493 -9.032 6.081 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -5.106 -10.069 7.439 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -4.186 -7.145 7.286 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -5.677 -7.631 8.071 1.00 0.00 H new ATOM 0 HE ARG A 42 -2.961 -8.090 9.126 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -6.172 -8.228 9.967 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -6.072 -9.701 10.938 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -2.838 -10.485 9.863 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -4.200 -10.968 10.880 1.00 0.00 H new ATOM 672 N CYS A 43 -1.588 -9.512 3.215 1.00 0.00 N ATOM 673 CA CYS A 43 -0.222 -9.265 2.666 1.00 0.00 C ATOM 674 C CYS A 43 0.834 -9.780 3.647 1.00 0.00 C ATOM 675 O CYS A 43 1.702 -9.051 4.079 1.00 0.00 O ATOM 676 CB CYS A 43 -0.107 -7.743 2.508 1.00 0.00 C ATOM 677 SG CYS A 43 -1.660 -7.058 1.872 1.00 0.00 S ATOM 0 H CYS A 43 -2.137 -10.209 2.712 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.065 -9.778 1.717 1.00 0.00 H new ATOM 0 HB2 CYS A 43 0.133 -7.288 3.469 1.00 0.00 H new ATOM 0 HB3 CYS A 43 0.710 -7.502 1.828 1.00 0.00 H new ATOM 0 HG CYS A 43 -1.997 -6.020 2.578 1.00 0.00 H new ATOM 682 N GLU A 44 0.762 -11.034 4.007 1.00 0.00 N ATOM 683 CA GLU A 44 1.757 -11.593 4.968 1.00 0.00 C ATOM 684 C GLU A 44 2.762 -12.493 4.241 1.00 0.00 C ATOM 685 O GLU A 44 3.931 -12.524 4.571 1.00 0.00 O ATOM 686 CB GLU A 44 0.928 -12.411 5.959 1.00 0.00 C ATOM 687 CG GLU A 44 1.553 -12.312 7.352 1.00 0.00 C ATOM 688 CD GLU A 44 1.557 -13.694 8.008 1.00 0.00 C ATOM 689 OE1 GLU A 44 0.556 -14.047 8.608 1.00 0.00 O ATOM 690 OE2 GLU A 44 2.563 -14.375 7.900 1.00 0.00 O ATOM 0 H GLU A 44 0.058 -11.695 3.678 1.00 0.00 H new ATOM 0 HA GLU A 44 2.336 -10.811 5.460 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -0.098 -12.043 5.982 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.886 -13.453 5.641 1.00 0.00 H new ATOM 0 HG2 GLU A 44 2.571 -11.929 7.279 1.00 0.00 H new ATOM 0 HG3 GLU A 44 0.991 -11.608 7.965 1.00 0.00 H new ATOM 697 N ARG A 45 2.318 -13.228 3.259 1.00 0.00 N ATOM 698 CA ARG A 45 3.252 -14.127 2.521 1.00 0.00 C ATOM 699 C ARG A 45 3.742 -13.453 1.236 1.00 0.00 C ATOM 700 O ARG A 45 3.381 -12.332 0.936 1.00 0.00 O ATOM 701 CB ARG A 45 2.426 -15.371 2.193 1.00 0.00 C ATOM 702 CG ARG A 45 2.964 -16.565 2.984 1.00 0.00 C ATOM 703 CD ARG A 45 1.829 -17.556 3.250 1.00 0.00 C ATOM 704 NE ARG A 45 2.271 -18.828 2.615 1.00 0.00 N ATOM 705 CZ ARG A 45 1.574 -19.918 2.781 1.00 0.00 C ATOM 706 NH1 ARG A 45 0.495 -20.117 2.074 1.00 0.00 N ATOM 707 NH2 ARG A 45 1.956 -20.809 3.655 1.00 0.00 N ATOM 0 H ARG A 45 1.351 -13.246 2.935 1.00 0.00 H new ATOM 0 HA ARG A 45 4.139 -14.367 3.107 1.00 0.00 H new ATOM 0 HB2 ARG A 45 1.378 -15.200 2.440 1.00 0.00 H new ATOM 0 HB3 ARG A 45 2.472 -15.579 1.124 1.00 0.00 H new ATOM 0 HG2 ARG A 45 3.764 -17.053 2.427 1.00 0.00 H new ATOM 0 HG3 ARG A 45 3.393 -16.226 3.927 1.00 0.00 H new ATOM 0 HD2 ARG A 45 1.661 -17.686 4.319 1.00 0.00 H new ATOM 0 HD3 ARG A 45 0.890 -17.206 2.820 1.00 0.00 H new ATOM 0 HE ARG A 45 3.120 -18.847 2.050 1.00 0.00 H new ATOM 0 HH11 ARG A 45 0.197 -19.420 1.392 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -0.050 -20.969 2.204 1.00 0.00 H new ATOM 0 HH21 ARG A 45 2.799 -20.653 4.208 1.00 0.00 H new ATOM 0 HH22 ARG A 45 1.412 -21.662 3.785 1.00 0.00 H new ATOM 721 N VAL A 46 4.562 -14.128 0.478 1.00 0.00 N ATOM 722 CA VAL A 46 5.078 -13.532 -0.788 1.00 0.00 C ATOM 723 C VAL A 46 5.337 -14.634 -1.821 1.00 0.00 C ATOM 724 O VAL A 46 5.640 -15.759 -1.478 1.00 0.00 O ATOM 725 CB VAL A 46 6.387 -12.843 -0.400 1.00 0.00 C ATOM 726 CG1 VAL A 46 7.326 -13.860 0.250 1.00 0.00 C ATOM 727 CG2 VAL A 46 7.049 -12.268 -1.655 1.00 0.00 C ATOM 0 H VAL A 46 4.898 -15.069 0.681 1.00 0.00 H new ATOM 0 HA VAL A 46 4.369 -12.835 -1.235 1.00 0.00 H new ATOM 0 HB VAL A 46 6.180 -12.038 0.305 1.00 0.00 H new ATOM 0 HG11 VAL A 46 8.259 -13.369 0.527 1.00 0.00 H new ATOM 0 HG12 VAL A 46 6.855 -14.272 1.142 1.00 0.00 H new ATOM 0 HG13 VAL A 46 7.535 -14.665 -0.455 1.00 0.00 H new ATOM 0 HG21 VAL A 46 7.982 -11.776 -1.381 1.00 0.00 H new ATOM 0 HG22 VAL A 46 7.256 -13.074 -2.359 1.00 0.00 H new ATOM 0 HG23 VAL A 46 6.380 -11.544 -2.120 1.00 0.00 H new