USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 262 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 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 21 GLN : amide:sc= -0.139 X(o=-0.14,f=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 150:sc= -0.104 USER MOD Single : A 17 TYR OH : rot -107:sc= 0.872 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 144:sc=-0.000339 (180deg=-0.294) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 HIS : no HD1:sc= -0.323 X(o=-0.32,f=0.042) USER MOD Single : A 30 ASN : amide:sc= -0.356 K(o=-0.36,f=-4.3!) USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.296 USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 62 N CYS A 5 -3.058 6.272 -2.954 1.00 0.00 N ATOM 63 CA CYS A 5 -2.262 5.780 -1.834 1.00 0.00 C ATOM 64 C CYS A 5 -0.791 5.633 -2.222 1.00 0.00 C ATOM 65 O CYS A 5 0.073 5.471 -1.361 1.00 0.00 O ATOM 66 CB CYS A 5 -2.808 4.437 -1.345 1.00 0.00 C ATOM 67 SG CYS A 5 -4.330 4.569 -0.351 1.00 0.00 S ATOM 0 HA CYS A 5 -2.331 6.511 -1.029 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.005 3.801 -2.208 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.041 3.940 -0.751 1.00 0.00 H new ATOM 72 N VAL A 6 -0.511 5.690 -3.523 1.00 0.00 N ATOM 73 CA VAL A 6 0.855 5.562 -4.021 1.00 0.00 C ATOM 74 C VAL A 6 1.793 6.540 -3.319 1.00 0.00 C ATOM 75 O VAL A 6 2.892 6.177 -2.902 1.00 0.00 O ATOM 76 CB VAL A 6 0.913 5.794 -5.548 1.00 0.00 C ATOM 77 CG1 VAL A 6 0.897 7.279 -5.892 1.00 0.00 C ATOM 78 CG2 VAL A 6 2.137 5.114 -6.145 1.00 0.00 C ATOM 0 H VAL A 6 -1.213 5.824 -4.251 1.00 0.00 H new ATOM 0 HA VAL A 6 1.183 4.545 -3.805 1.00 0.00 H new ATOM 0 HB VAL A 6 0.020 5.348 -5.985 1.00 0.00 H new ATOM 0 HG11 VAL A 6 0.939 7.402 -6.974 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -0.019 7.731 -5.511 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.759 7.767 -5.438 1.00 0.00 H new ATOM 0 HG21 VAL A 6 2.161 5.288 -7.221 1.00 0.00 H new ATOM 0 HG22 VAL A 6 3.039 5.524 -5.691 1.00 0.00 H new ATOM 0 HG23 VAL A 6 2.088 4.042 -5.952 1.00 0.00 H new ATOM 88 N ASP A 7 1.341 7.781 -3.195 1.00 0.00 N ATOM 89 CA ASP A 7 2.130 8.822 -2.545 1.00 0.00 C ATOM 90 C ASP A 7 1.700 9.007 -1.091 1.00 0.00 C ATOM 91 O ASP A 7 2.462 9.524 -0.272 1.00 0.00 O ATOM 92 CB ASP A 7 2.014 10.156 -3.298 1.00 0.00 C ATOM 93 CG ASP A 7 0.839 10.208 -4.259 1.00 0.00 C ATOM 94 OD1 ASP A 7 -0.317 10.173 -3.786 1.00 0.00 O ATOM 95 OD2 ASP A 7 1.075 10.284 -5.483 1.00 0.00 O ATOM 0 H ASP A 7 0.432 8.093 -3.536 1.00 0.00 H new ATOM 0 HA ASP A 7 3.172 8.502 -2.564 1.00 0.00 H new ATOM 0 HB2 ASP A 7 1.918 10.966 -2.574 1.00 0.00 H new ATOM 0 HB3 ASP A 7 2.935 10.332 -3.853 1.00 0.00 H new ATOM 100 N LYS A 8 0.480 8.585 -0.772 1.00 0.00 N ATOM 101 CA LYS A 8 -0.040 8.710 0.585 1.00 0.00 C ATOM 102 C LYS A 8 0.666 7.742 1.532 1.00 0.00 C ATOM 103 O LYS A 8 1.399 8.161 2.428 1.00 0.00 O ATOM 104 CB LYS A 8 -1.547 8.450 0.602 1.00 0.00 C ATOM 105 CG LYS A 8 -2.259 9.084 1.786 1.00 0.00 C ATOM 106 CD LYS A 8 -3.627 8.462 2.014 1.00 0.00 C ATOM 107 CE LYS A 8 -4.743 9.366 1.513 1.00 0.00 C ATOM 108 NZ LYS A 8 -5.484 10.006 2.635 1.00 0.00 N ATOM 0 H LYS A 8 -0.166 8.154 -1.434 1.00 0.00 H new ATOM 0 HA LYS A 8 0.150 9.727 0.927 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.984 8.831 -0.321 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.722 7.374 0.617 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.651 8.966 2.683 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.369 10.155 1.614 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.680 7.500 1.503 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.766 8.266 3.077 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.323 10.138 0.868 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.436 8.785 0.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.236 10.614 2.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.906 9.270 3.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.828 10.581 3.201 1.00 0.00 H new ATOM 122 N SER A 9 0.439 6.448 1.329 1.00 0.00 N ATOM 123 CA SER A 9 1.053 5.424 2.166 1.00 0.00 C ATOM 124 C SER A 9 2.366 4.939 1.560 1.00 0.00 C ATOM 125 O SER A 9 2.549 4.971 0.344 1.00 0.00 O ATOM 126 CB SER A 9 0.097 4.244 2.350 1.00 0.00 C ATOM 127 OG SER A 9 0.434 3.488 3.501 1.00 0.00 O ATOM 0 H SER A 9 -0.165 6.084 0.592 1.00 0.00 H new ATOM 0 HA SER A 9 1.265 5.867 3.139 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.926 4.611 2.439 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.130 3.604 1.468 1.00 0.00 H new ATOM 0 HG SER A 9 -0.193 2.741 3.597 1.00 0.00 H new ATOM 133 N ARG A 10 3.276 4.489 2.418 1.00 0.00 N ATOM 134 CA ARG A 10 4.569 3.998 1.974 1.00 0.00 C ATOM 135 C ARG A 10 4.519 2.496 1.721 1.00 0.00 C ATOM 136 O ARG A 10 3.579 1.818 2.137 1.00 0.00 O ATOM 137 CB ARG A 10 5.628 4.312 3.028 1.00 0.00 C ATOM 138 CG ARG A 10 7.045 4.069 2.552 1.00 0.00 C ATOM 139 CD ARG A 10 8.020 5.059 3.170 1.00 0.00 C ATOM 140 NE ARG A 10 9.334 4.463 3.401 1.00 0.00 N ATOM 141 CZ ARG A 10 10.459 5.166 3.516 1.00 0.00 C ATOM 142 NH1 ARG A 10 10.436 6.491 3.425 1.00 0.00 N ATOM 143 NH2 ARG A 10 11.611 4.544 3.723 1.00 0.00 N ATOM 0 H ARG A 10 3.138 4.456 3.428 1.00 0.00 H new ATOM 0 HA ARG A 10 4.827 4.496 1.039 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.529 5.354 3.332 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.441 3.703 3.912 1.00 0.00 H new ATOM 0 HG2 ARG A 10 7.346 3.053 2.807 1.00 0.00 H new ATOM 0 HG3 ARG A 10 7.083 4.149 1.466 1.00 0.00 H new ATOM 0 HD2 ARG A 10 8.124 5.923 2.513 1.00 0.00 H new ATOM 0 HD3 ARG A 10 7.616 5.424 4.115 1.00 0.00 H new ATOM 0 HE ARG A 10 9.393 3.448 3.479 1.00 0.00 H new ATOM 0 HH11 ARG A 10 9.553 6.976 3.266 1.00 0.00 H new ATOM 0 HH12 ARG A 10 11.301 7.023 3.514 1.00 0.00 H new ATOM 0 HH21 ARG A 10 11.636 3.527 3.794 1.00 0.00 H new ATOM 0 HH22 ARG A 10 12.473 5.083 3.811 1.00 0.00 H new ATOM 157 N CYS A 11 5.534 1.978 1.038 1.00 0.00 N ATOM 158 CA CYS A 11 5.598 0.555 0.736 1.00 0.00 C ATOM 159 C CYS A 11 7.026 0.031 0.858 1.00 0.00 C ATOM 160 O CYS A 11 7.973 0.804 0.992 1.00 0.00 O ATOM 161 CB CYS A 11 5.065 0.281 -0.671 1.00 0.00 C ATOM 162 SG CYS A 11 4.277 -1.347 -0.858 1.00 0.00 S ATOM 0 H CYS A 11 6.321 2.522 0.684 1.00 0.00 H new ATOM 0 HA CYS A 11 4.975 0.033 1.462 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.343 1.055 -0.932 1.00 0.00 H new ATOM 0 HB3 CYS A 11 5.888 0.359 -1.382 1.00 0.00 H new ATOM 167 N ALA A 12 7.167 -1.290 0.806 1.00 0.00 N ATOM 168 CA ALA A 12 8.474 -1.925 0.908 1.00 0.00 C ATOM 169 C ALA A 12 9.108 -2.083 -0.470 1.00 0.00 C ATOM 170 O ALA A 12 8.596 -1.564 -1.461 1.00 0.00 O ATOM 171 CB ALA A 12 8.346 -3.277 1.594 1.00 0.00 C ATOM 0 H ALA A 12 6.390 -1.941 0.694 1.00 0.00 H new ATOM 0 HA ALA A 12 9.123 -1.287 1.508 1.00 0.00 H new ATOM 0 HB1 ALA A 12 9.329 -3.743 1.665 1.00 0.00 H new ATOM 0 HB2 ALA A 12 7.936 -3.140 2.595 1.00 0.00 H new ATOM 0 HB3 ALA A 12 7.682 -3.918 1.014 1.00 0.00 H new ATOM 177 N LYS A 13 10.227 -2.800 -0.527 1.00 0.00 N ATOM 178 CA LYS A 13 10.933 -3.020 -1.784 1.00 0.00 C ATOM 179 C LYS A 13 9.994 -3.558 -2.861 1.00 0.00 C ATOM 180 O LYS A 13 10.044 -3.126 -4.012 1.00 0.00 O ATOM 181 CB LYS A 13 12.101 -3.982 -1.570 1.00 0.00 C ATOM 182 CG LYS A 13 13.253 -3.767 -2.538 1.00 0.00 C ATOM 183 CD LYS A 13 14.516 -4.467 -2.063 1.00 0.00 C ATOM 184 CE LYS A 13 15.511 -4.650 -3.198 1.00 0.00 C ATOM 185 NZ LYS A 13 16.919 -4.588 -2.718 1.00 0.00 N ATOM 0 H LYS A 13 10.664 -3.238 0.284 1.00 0.00 H new ATOM 0 HA LYS A 13 11.320 -2.060 -2.127 1.00 0.00 H new ATOM 0 HB2 LYS A 13 12.469 -3.872 -0.550 1.00 0.00 H new ATOM 0 HB3 LYS A 13 11.740 -5.006 -1.670 1.00 0.00 H new ATOM 0 HG2 LYS A 13 12.977 -4.142 -3.524 1.00 0.00 H new ATOM 0 HG3 LYS A 13 13.445 -2.700 -2.645 1.00 0.00 H new ATOM 0 HD2 LYS A 13 14.977 -3.886 -1.264 1.00 0.00 H new ATOM 0 HD3 LYS A 13 14.259 -5.439 -1.643 1.00 0.00 H new ATOM 0 HE2 LYS A 13 15.335 -5.610 -3.684 1.00 0.00 H new ATOM 0 HE3 LYS A 13 15.350 -3.878 -3.950 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 17.566 -4.717 -3.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 17.095 -3.663 -2.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 17.081 -5.341 -2.019 1.00 0.00 H new ATOM 199 N TYR A 14 9.135 -4.503 -2.485 1.00 0.00 N ATOM 200 CA TYR A 14 8.186 -5.090 -3.425 1.00 0.00 C ATOM 201 C TYR A 14 7.464 -6.280 -2.805 1.00 0.00 C ATOM 202 O TYR A 14 7.921 -6.849 -1.814 1.00 0.00 O ATOM 203 CB TYR A 14 8.895 -5.531 -4.709 1.00 0.00 C ATOM 204 CG TYR A 14 10.275 -6.111 -4.481 1.00 0.00 C ATOM 205 CD1 TYR A 14 10.472 -7.159 -3.591 1.00 0.00 C ATOM 206 CD2 TYR A 14 11.379 -5.612 -5.161 1.00 0.00 C ATOM 207 CE1 TYR A 14 11.730 -7.692 -3.383 1.00 0.00 C ATOM 208 CE2 TYR A 14 12.640 -6.140 -4.959 1.00 0.00 C ATOM 209 CZ TYR A 14 12.810 -7.180 -4.070 1.00 0.00 C ATOM 210 OH TYR A 14 14.064 -7.709 -3.865 1.00 0.00 O ATOM 0 H TYR A 14 9.077 -4.877 -1.538 1.00 0.00 H new ATOM 0 HA TYR A 14 7.451 -4.324 -3.670 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.279 -6.274 -5.216 1.00 0.00 H new ATOM 0 HB3 TYR A 14 8.978 -4.675 -5.379 1.00 0.00 H new ATOM 0 HD1 TYR A 14 9.628 -7.564 -3.053 1.00 0.00 H new ATOM 0 HD2 TYR A 14 11.250 -4.798 -5.859 1.00 0.00 H new ATOM 0 HE1 TYR A 14 11.866 -8.505 -2.686 1.00 0.00 H new ATOM 0 HE2 TYR A 14 13.488 -5.740 -5.495 1.00 0.00 H new ATOM 0 HH TYR A 14 14.595 -7.619 -4.684 1.00 0.00 H new ATOM 220 N GLY A 15 6.336 -6.654 -3.400 1.00 0.00 N ATOM 221 CA GLY A 15 5.573 -7.782 -2.896 1.00 0.00 C ATOM 222 C GLY A 15 4.273 -7.368 -2.237 1.00 0.00 C ATOM 223 O GLY A 15 3.751 -6.285 -2.498 1.00 0.00 O ATOM 0 H GLY A 15 5.937 -6.198 -4.220 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.356 -8.464 -3.718 1.00 0.00 H new ATOM 0 HA3 GLY A 15 6.180 -8.332 -2.177 1.00 0.00 H new ATOM 227 N TYR A 16 3.746 -8.240 -1.382 1.00 0.00 N ATOM 228 CA TYR A 16 2.496 -7.973 -0.682 1.00 0.00 C ATOM 229 C TYR A 16 2.734 -7.142 0.577 1.00 0.00 C ATOM 230 O TYR A 16 3.358 -7.606 1.532 1.00 0.00 O ATOM 231 CB TYR A 16 1.806 -9.295 -0.323 1.00 0.00 C ATOM 232 CG TYR A 16 0.604 -9.156 0.593 1.00 0.00 C ATOM 233 CD1 TYR A 16 -0.076 -7.947 0.720 1.00 0.00 C ATOM 234 CD2 TYR A 16 0.154 -10.239 1.339 1.00 0.00 C ATOM 235 CE1 TYR A 16 -1.166 -7.826 1.562 1.00 0.00 C ATOM 236 CE2 TYR A 16 -0.936 -10.125 2.179 1.00 0.00 C ATOM 237 CZ TYR A 16 -1.592 -8.918 2.288 1.00 0.00 C ATOM 238 OH TYR A 16 -2.679 -8.804 3.126 1.00 0.00 O ATOM 0 H TYR A 16 4.168 -9.141 -1.158 1.00 0.00 H new ATOM 0 HA TYR A 16 1.849 -7.398 -1.345 1.00 0.00 H new ATOM 0 HB2 TYR A 16 1.489 -9.785 -1.244 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.534 -9.951 0.153 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.254 -7.090 0.151 1.00 0.00 H new ATOM 0 HD2 TYR A 16 0.666 -11.187 1.260 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -1.681 -6.881 1.651 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -1.273 -10.979 2.748 1.00 0.00 H new ATOM 0 HH TYR A 16 -2.848 -9.665 3.562 1.00 0.00 H new ATOM 248 N TYR A 17 2.214 -5.919 0.573 1.00 0.00 N ATOM 249 CA TYR A 17 2.348 -5.023 1.715 1.00 0.00 C ATOM 250 C TYR A 17 0.977 -4.737 2.318 1.00 0.00 C ATOM 251 O TYR A 17 0.239 -3.880 1.829 1.00 0.00 O ATOM 252 CB TYR A 17 3.024 -3.716 1.294 1.00 0.00 C ATOM 253 CG TYR A 17 3.683 -2.974 2.436 1.00 0.00 C ATOM 254 CD1 TYR A 17 4.442 -3.649 3.384 1.00 0.00 C ATOM 255 CD2 TYR A 17 3.548 -1.596 2.564 1.00 0.00 C ATOM 256 CE1 TYR A 17 5.047 -2.973 4.427 1.00 0.00 C ATOM 257 CE2 TYR A 17 4.150 -0.913 3.604 1.00 0.00 C ATOM 258 CZ TYR A 17 4.898 -1.605 4.532 1.00 0.00 C ATOM 259 OH TYR A 17 5.499 -0.929 5.570 1.00 0.00 O ATOM 0 H TYR A 17 1.694 -5.525 -0.211 1.00 0.00 H new ATOM 0 HA TYR A 17 2.971 -5.507 2.467 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.774 -3.934 0.534 1.00 0.00 H new ATOM 0 HB3 TYR A 17 2.281 -3.066 0.831 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.561 -4.719 3.305 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.963 -1.050 1.839 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.633 -3.513 5.156 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.035 0.157 3.689 1.00 0.00 H new ATOM 0 HH TYR A 17 4.818 -0.651 6.218 1.00 0.00 H new ATOM 269 N GLN A 18 0.637 -5.472 3.375 1.00 0.00 N ATOM 270 CA GLN A 18 -0.652 -5.318 4.050 1.00 0.00 C ATOM 271 C GLN A 18 -1.053 -3.850 4.176 1.00 0.00 C ATOM 272 O GLN A 18 -2.237 -3.517 4.134 1.00 0.00 O ATOM 273 CB GLN A 18 -0.600 -5.962 5.436 1.00 0.00 C ATOM 274 CG GLN A 18 -1.948 -6.467 5.924 1.00 0.00 C ATOM 275 CD GLN A 18 -1.831 -7.350 7.151 1.00 0.00 C ATOM 276 OE1 GLN A 18 -1.937 -8.573 7.064 1.00 0.00 O ATOM 277 NE2 GLN A 18 -1.611 -6.731 8.306 1.00 0.00 N ATOM 0 H GLN A 18 1.240 -6.185 3.785 1.00 0.00 H new ATOM 0 HA GLN A 18 -1.404 -5.820 3.442 1.00 0.00 H new ATOM 0 HB2 GLN A 18 0.104 -6.794 5.415 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -0.213 -5.235 6.151 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -2.589 -5.616 6.153 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -2.434 -7.026 5.124 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -1.530 -5.715 8.333 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -1.523 -7.272 9.166 1.00 0.00 H new ATOM 286 N GLU A 19 -0.063 -2.977 4.325 1.00 0.00 N ATOM 287 CA GLU A 19 -0.320 -1.547 4.450 1.00 0.00 C ATOM 288 C GLU A 19 -1.041 -1.019 3.213 1.00 0.00 C ATOM 289 O GLU A 19 -2.064 -0.340 3.317 1.00 0.00 O ATOM 290 CB GLU A 19 0.992 -0.787 4.660 1.00 0.00 C ATOM 291 CG GLU A 19 0.991 0.100 5.894 1.00 0.00 C ATOM 292 CD GLU A 19 2.390 0.416 6.386 1.00 0.00 C ATOM 293 OE1 GLU A 19 3.063 -0.508 6.891 1.00 0.00 O ATOM 294 OE2 GLU A 19 2.813 1.585 6.268 1.00 0.00 O ATOM 0 H GLU A 19 0.923 -3.234 4.362 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.961 -1.389 5.317 1.00 0.00 H new ATOM 0 HB2 GLU A 19 1.809 -1.504 4.739 1.00 0.00 H new ATOM 0 HB3 GLU A 19 1.191 -0.173 3.782 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.471 1.031 5.668 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.432 -0.392 6.690 1.00 0.00 H new ATOM 301 N CYS A 20 -0.501 -1.339 2.042 1.00 0.00 N ATOM 302 CA CYS A 20 -1.090 -0.902 0.782 1.00 0.00 C ATOM 303 C CYS A 20 -2.468 -1.523 0.581 1.00 0.00 C ATOM 304 O CYS A 20 -3.399 -0.861 0.123 1.00 0.00 O ATOM 305 CB CYS A 20 -0.177 -1.273 -0.388 1.00 0.00 C ATOM 306 SG CYS A 20 -0.142 -0.036 -1.725 1.00 0.00 S ATOM 0 H CYS A 20 0.345 -1.900 1.939 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.201 0.182 0.819 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.836 -1.416 -0.013 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.502 -2.228 -0.800 1.00 0.00 H new ATOM 311 N GLN A 21 -2.590 -2.801 0.927 1.00 0.00 N ATOM 312 CA GLN A 21 -3.855 -3.514 0.785 1.00 0.00 C ATOM 313 C GLN A 21 -4.958 -2.825 1.582 1.00 0.00 C ATOM 314 O GLN A 21 -6.065 -2.621 1.082 1.00 0.00 O ATOM 315 CB GLN A 21 -3.698 -4.966 1.246 1.00 0.00 C ATOM 316 CG GLN A 21 -4.034 -5.986 0.169 1.00 0.00 C ATOM 317 CD GLN A 21 -5.171 -6.906 0.570 1.00 0.00 C ATOM 318 OE1 GLN A 21 -4.972 -8.104 0.778 1.00 0.00 O ATOM 319 NE2 GLN A 21 -6.371 -6.350 0.681 1.00 0.00 N ATOM 0 H GLN A 21 -1.829 -3.364 1.307 1.00 0.00 H new ATOM 0 HA GLN A 21 -4.137 -3.505 -0.268 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -2.672 -5.124 1.577 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -4.341 -5.136 2.109 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -4.301 -5.464 -0.750 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -3.149 -6.583 -0.049 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -6.490 -5.353 0.499 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -7.174 -6.919 0.948 1.00 0.00 H new ATOM 328 N ASP A 22 -4.648 -2.466 2.824 1.00 0.00 N ATOM 329 CA ASP A 22 -5.612 -1.798 3.688 1.00 0.00 C ATOM 330 C ASP A 22 -5.991 -0.436 3.119 1.00 0.00 C ATOM 331 O ASP A 22 -7.145 -0.015 3.201 1.00 0.00 O ATOM 332 CB ASP A 22 -5.039 -1.635 5.097 1.00 0.00 C ATOM 333 CG ASP A 22 -6.080 -1.159 6.093 1.00 0.00 C ATOM 334 OD1 ASP A 22 -6.277 0.069 6.204 1.00 0.00 O ATOM 335 OD2 ASP A 22 -6.696 -2.015 6.762 1.00 0.00 O ATOM 0 H ASP A 22 -3.737 -2.627 3.253 1.00 0.00 H new ATOM 0 HA ASP A 22 -6.509 -2.415 3.740 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -4.629 -2.588 5.432 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -4.213 -0.924 5.071 1.00 0.00 H new ATOM 340 N CYS A 23 -5.011 0.248 2.534 1.00 0.00 N ATOM 341 CA CYS A 23 -5.238 1.560 1.944 1.00 0.00 C ATOM 342 C CYS A 23 -6.287 1.485 0.842 1.00 0.00 C ATOM 343 O CYS A 23 -7.332 2.134 0.914 1.00 0.00 O ATOM 344 CB CYS A 23 -3.934 2.106 1.377 1.00 0.00 C ATOM 345 SG CYS A 23 -3.770 3.917 1.488 1.00 0.00 S ATOM 0 H CYS A 23 -4.051 -0.087 2.457 1.00 0.00 H new ATOM 0 HA CYS A 23 -5.603 2.228 2.724 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.100 1.644 1.905 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.853 1.809 0.331 1.00 0.00 H new ATOM 350 N CYS A 24 -5.998 0.687 -0.179 1.00 0.00 N ATOM 351 CA CYS A 24 -6.904 0.515 -1.305 1.00 0.00 C ATOM 352 C CYS A 24 -8.280 0.050 -0.832 1.00 0.00 C ATOM 353 O CYS A 24 -9.301 0.670 -1.143 1.00 0.00 O ATOM 354 CB CYS A 24 -6.313 -0.494 -2.286 1.00 0.00 C ATOM 355 SG CYS A 24 -6.921 -0.320 -3.994 1.00 0.00 S ATOM 0 H CYS A 24 -5.136 0.146 -0.249 1.00 0.00 H new ATOM 0 HA CYS A 24 -7.027 1.476 -1.805 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -5.228 -0.391 -2.286 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -6.537 -1.501 -1.933 1.00 0.00 H new ATOM 360 N LYS A 25 -8.299 -1.043 -0.074 1.00 0.00 N ATOM 361 CA LYS A 25 -9.542 -1.595 0.452 1.00 0.00 C ATOM 362 C LYS A 25 -10.396 -0.501 1.092 1.00 0.00 C ATOM 363 O LYS A 25 -11.589 -0.387 0.812 1.00 0.00 O ATOM 364 CB LYS A 25 -9.232 -2.693 1.474 1.00 0.00 C ATOM 365 CG LYS A 25 -10.449 -3.186 2.239 1.00 0.00 C ATOM 366 CD LYS A 25 -10.664 -2.382 3.511 1.00 0.00 C ATOM 367 CE LYS A 25 -10.225 -3.158 4.742 1.00 0.00 C ATOM 368 NZ LYS A 25 -8.772 -2.988 5.017 1.00 0.00 N ATOM 0 H LYS A 25 -7.463 -1.565 0.190 1.00 0.00 H new ATOM 0 HA LYS A 25 -10.107 -2.025 -0.375 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.774 -3.537 0.958 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.497 -2.316 2.185 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -11.333 -3.113 1.606 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.322 -4.239 2.489 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.106 -1.448 3.451 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -11.718 -2.119 3.602 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.799 -2.823 5.606 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.447 -4.216 4.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -8.614 -2.963 6.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -8.245 -3.784 4.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -8.441 -2.097 4.594 1.00 0.00 H new ATOM 382 N ASN A 26 -9.773 0.304 1.948 1.00 0.00 N ATOM 383 CA ASN A 26 -10.474 1.391 2.620 1.00 0.00 C ATOM 384 C ASN A 26 -10.961 2.425 1.612 1.00 0.00 C ATOM 385 O ASN A 26 -11.962 3.104 1.839 1.00 0.00 O ATOM 386 CB ASN A 26 -9.560 2.057 3.651 1.00 0.00 C ATOM 387 CG ASN A 26 -10.263 2.309 4.971 1.00 0.00 C ATOM 388 OD1 ASN A 26 -11.175 3.132 5.053 1.00 0.00 O ATOM 389 ND2 ASN A 26 -9.841 1.601 6.012 1.00 0.00 N ATOM 0 H ASN A 26 -8.786 0.224 2.192 1.00 0.00 H new ATOM 0 HA ASN A 26 -11.340 0.971 3.132 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -8.689 1.425 3.822 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -9.194 3.003 3.251 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -10.276 1.729 6.926 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -9.082 0.930 5.898 1.00 0.00 H new ATOM 396 N ALA A 27 -10.250 2.535 0.495 1.00 0.00 N ATOM 397 CA ALA A 27 -10.614 3.483 -0.551 1.00 0.00 C ATOM 398 C ALA A 27 -11.912 3.067 -1.229 1.00 0.00 C ATOM 399 O ALA A 27 -12.697 3.910 -1.664 1.00 0.00 O ATOM 400 CB ALA A 27 -9.493 3.600 -1.572 1.00 0.00 C ATOM 0 H ALA A 27 -9.419 1.980 0.291 1.00 0.00 H new ATOM 0 HA ALA A 27 -10.769 4.459 -0.091 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -9.779 4.311 -2.347 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.586 3.947 -1.078 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -9.310 2.625 -2.024 1.00 0.00 H new ATOM 406 N GLY A 28 -12.134 1.759 -1.314 1.00 0.00 N ATOM 407 CA GLY A 28 -13.339 1.252 -1.937 1.00 0.00 C ATOM 408 C GLY A 28 -13.093 0.021 -2.793 1.00 0.00 C ATOM 409 O GLY A 28 -14.037 -0.574 -3.313 1.00 0.00 O ATOM 0 H GLY A 28 -11.499 1.042 -0.962 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -14.067 1.010 -1.163 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -13.779 2.035 -2.555 1.00 0.00 H new ATOM 413 N HIS A 29 -11.829 -0.362 -2.944 1.00 0.00 N ATOM 414 CA HIS A 29 -11.479 -1.526 -3.747 1.00 0.00 C ATOM 415 C HIS A 29 -11.209 -2.740 -2.853 1.00 0.00 C ATOM 416 O HIS A 29 -11.826 -2.888 -1.798 1.00 0.00 O ATOM 417 CB HIS A 29 -10.263 -1.209 -4.621 1.00 0.00 C ATOM 418 CG HIS A 29 -10.367 0.103 -5.335 1.00 0.00 C ATOM 419 ND1 HIS A 29 -11.279 0.341 -6.342 1.00 0.00 N ATOM 420 CD2 HIS A 29 -9.668 1.254 -5.184 1.00 0.00 C ATOM 421 CE1 HIS A 29 -11.136 1.580 -6.780 1.00 0.00 C ATOM 422 NE2 HIS A 29 -10.166 2.155 -6.092 1.00 0.00 N ATOM 0 H HIS A 29 -11.033 0.116 -2.522 1.00 0.00 H new ATOM 0 HA HIS A 29 -12.320 -1.772 -4.396 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -9.369 -1.205 -3.998 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -10.136 -2.004 -5.355 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -8.868 1.430 -4.480 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -11.714 2.043 -7.566 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -9.840 3.114 -6.215 1.00 0.00 H new ATOM 431 N ASN A 30 -10.295 -3.613 -3.278 1.00 0.00 N ATOM 432 CA ASN A 30 -9.967 -4.809 -2.510 1.00 0.00 C ATOM 433 C ASN A 30 -8.571 -4.710 -1.903 1.00 0.00 C ATOM 434 O ASN A 30 -8.386 -4.954 -0.710 1.00 0.00 O ATOM 435 CB ASN A 30 -10.058 -6.049 -3.401 1.00 0.00 C ATOM 436 CG ASN A 30 -9.330 -5.869 -4.718 1.00 0.00 C ATOM 437 OD1 ASN A 30 -9.622 -4.948 -5.481 1.00 0.00 O ATOM 438 ND2 ASN A 30 -8.376 -6.750 -4.992 1.00 0.00 N ATOM 0 H ASN A 30 -9.771 -3.513 -4.148 1.00 0.00 H new ATOM 0 HA ASN A 30 -10.688 -4.894 -1.697 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -9.639 -6.905 -2.872 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -11.106 -6.277 -3.596 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -7.852 -6.679 -5.864 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -8.167 -7.498 -4.331 1.00 0.00 H new ATOM 445 N GLY A 31 -7.591 -4.356 -2.728 1.00 0.00 N ATOM 446 CA GLY A 31 -6.227 -4.237 -2.247 1.00 0.00 C ATOM 447 C GLY A 31 -5.285 -3.692 -3.299 1.00 0.00 C ATOM 448 O GLY A 31 -5.701 -2.951 -4.188 1.00 0.00 O ATOM 0 H GLY A 31 -7.717 -4.150 -3.719 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -6.209 -3.584 -1.375 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -5.874 -5.215 -1.920 1.00 0.00 H new ATOM 452 N GLY A 32 -4.012 -4.059 -3.198 1.00 0.00 N ATOM 453 CA GLY A 32 -3.029 -3.590 -4.156 1.00 0.00 C ATOM 454 C GLY A 32 -1.744 -4.394 -4.117 1.00 0.00 C ATOM 455 O GLY A 32 -1.701 -5.481 -3.542 1.00 0.00 O ATOM 0 H GLY A 32 -3.644 -4.672 -2.471 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -3.453 -3.639 -5.159 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -2.804 -2.543 -3.956 1.00 0.00 H new ATOM 459 N THR A 33 -0.695 -3.857 -4.733 1.00 0.00 N ATOM 460 CA THR A 33 0.599 -4.531 -4.769 1.00 0.00 C ATOM 461 C THR A 33 1.736 -3.551 -4.491 1.00 0.00 C ATOM 462 O THR A 33 1.550 -2.335 -4.543 1.00 0.00 O ATOM 463 CB THR A 33 0.808 -5.200 -6.128 1.00 0.00 C ATOM 464 OG1 THR A 33 2.147 -5.641 -6.269 1.00 0.00 O ATOM 465 CG2 THR A 33 0.500 -4.289 -7.296 1.00 0.00 C ATOM 0 H THR A 33 -0.716 -2.958 -5.214 1.00 0.00 H new ATOM 0 HA THR A 33 0.605 -5.293 -3.989 1.00 0.00 H new ATOM 0 HB THR A 33 0.112 -6.038 -6.148 1.00 0.00 H new ATOM 0 HG1 THR A 33 2.260 -6.068 -7.144 1.00 0.00 H new ATOM 0 HG21 THR A 33 0.669 -4.825 -8.230 1.00 0.00 H new ATOM 0 HG22 THR A 33 -0.541 -3.970 -7.244 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.150 -3.415 -7.257 1.00 0.00 H new ATOM 473 N CYS A 34 2.915 -4.095 -4.198 1.00 0.00 N ATOM 474 CA CYS A 34 4.088 -3.277 -3.911 1.00 0.00 C ATOM 475 C CYS A 34 5.084 -3.333 -5.064 1.00 0.00 C ATOM 476 O CYS A 34 5.511 -4.414 -5.475 1.00 0.00 O ATOM 477 CB CYS A 34 4.759 -3.749 -2.623 1.00 0.00 C ATOM 478 SG CYS A 34 5.708 -2.457 -1.767 1.00 0.00 S ATOM 0 H CYS A 34 3.082 -5.100 -4.153 1.00 0.00 H new ATOM 0 HA CYS A 34 3.760 -2.245 -3.786 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.995 -4.132 -1.947 1.00 0.00 H new ATOM 0 HB3 CYS A 34 5.425 -4.580 -2.856 1.00 0.00 H new ATOM 483 N MET A 35 5.448 -2.163 -5.582 1.00 0.00 N ATOM 484 CA MET A 35 6.390 -2.079 -6.692 1.00 0.00 C ATOM 485 C MET A 35 7.492 -1.058 -6.415 1.00 0.00 C ATOM 486 O MET A 35 7.340 0.126 -6.710 1.00 0.00 O ATOM 487 CB MET A 35 5.651 -1.703 -7.977 1.00 0.00 C ATOM 488 CG MET A 35 5.099 -2.901 -8.734 1.00 0.00 C ATOM 489 SD MET A 35 6.094 -3.331 -10.176 1.00 0.00 S ATOM 490 CE MET A 35 5.022 -2.781 -11.503 1.00 0.00 C ATOM 0 H MET A 35 5.105 -1.261 -5.251 1.00 0.00 H new ATOM 0 HA MET A 35 6.856 -3.057 -6.809 1.00 0.00 H new ATOM 0 HB2 MET A 35 4.830 -1.030 -7.730 1.00 0.00 H new ATOM 0 HB3 MET A 35 6.330 -1.153 -8.629 1.00 0.00 H new ATOM 0 HG2 MET A 35 5.049 -3.758 -8.063 1.00 0.00 H new ATOM 0 HG3 MET A 35 4.079 -2.686 -9.052 1.00 0.00 H new ATOM 0 HE1 MET A 35 5.500 -2.979 -12.462 1.00 0.00 H new ATOM 0 HE2 MET A 35 4.075 -3.318 -11.451 1.00 0.00 H new ATOM 0 HE3 MET A 35 4.839 -1.711 -11.403 1.00 0.00 H new ATOM 500 N PHE A 36 8.605 -1.523 -5.861 1.00 0.00 N ATOM 501 CA PHE A 36 9.734 -0.651 -5.560 1.00 0.00 C ATOM 502 C PHE A 36 9.287 0.595 -4.796 1.00 0.00 C ATOM 503 O PHE A 36 9.430 1.719 -5.277 1.00 0.00 O ATOM 504 CB PHE A 36 10.440 -0.256 -6.857 1.00 0.00 C ATOM 505 CG PHE A 36 11.564 0.720 -6.668 1.00 0.00 C ATOM 506 CD1 PHE A 36 12.742 0.318 -6.071 1.00 0.00 C ATOM 507 CD2 PHE A 36 11.442 2.035 -7.088 1.00 0.00 C ATOM 508 CE1 PHE A 36 13.785 1.207 -5.892 1.00 0.00 C ATOM 509 CE2 PHE A 36 12.479 2.931 -6.913 1.00 0.00 C ATOM 510 CZ PHE A 36 13.654 2.516 -6.314 1.00 0.00 C ATOM 0 H PHE A 36 8.750 -2.501 -5.611 1.00 0.00 H new ATOM 0 HA PHE A 36 10.429 -1.197 -4.922 1.00 0.00 H new ATOM 0 HB2 PHE A 36 10.830 -1.155 -7.335 1.00 0.00 H new ATOM 0 HB3 PHE A 36 9.708 0.176 -7.540 1.00 0.00 H new ATOM 0 HD1 PHE A 36 12.850 -0.704 -5.740 1.00 0.00 H new ATOM 0 HD2 PHE A 36 10.526 2.363 -7.557 1.00 0.00 H new ATOM 0 HE1 PHE A 36 14.701 0.879 -5.423 1.00 0.00 H new ATOM 0 HE2 PHE A 36 12.372 3.954 -7.243 1.00 0.00 H new ATOM 0 HZ PHE A 36 14.467 3.213 -6.176 1.00 0.00 H new ATOM 520 N PHE A 37 8.755 0.385 -3.597 1.00 0.00 N ATOM 521 CA PHE A 37 8.297 1.484 -2.755 1.00 0.00 C ATOM 522 C PHE A 37 7.104 2.214 -3.372 1.00 0.00 C ATOM 523 O PHE A 37 6.756 3.316 -2.947 1.00 0.00 O ATOM 524 CB PHE A 37 9.445 2.464 -2.501 1.00 0.00 C ATOM 525 CG PHE A 37 10.730 1.783 -2.112 1.00 0.00 C ATOM 526 CD1 PHE A 37 10.711 0.646 -1.319 1.00 0.00 C ATOM 527 CD2 PHE A 37 11.952 2.274 -2.543 1.00 0.00 C ATOM 528 CE1 PHE A 37 11.885 0.012 -0.963 1.00 0.00 C ATOM 529 CE2 PHE A 37 13.131 1.643 -2.189 1.00 0.00 C ATOM 530 CZ PHE A 37 13.097 0.510 -1.399 1.00 0.00 C ATOM 0 H PHE A 37 8.630 -0.540 -3.185 1.00 0.00 H new ATOM 0 HA PHE A 37 7.967 1.060 -1.807 1.00 0.00 H new ATOM 0 HB2 PHE A 37 9.613 3.057 -3.400 1.00 0.00 H new ATOM 0 HB3 PHE A 37 9.155 3.157 -1.711 1.00 0.00 H new ATOM 0 HD1 PHE A 37 9.766 0.251 -0.975 1.00 0.00 H new ATOM 0 HD2 PHE A 37 11.984 3.159 -3.162 1.00 0.00 H new ATOM 0 HE1 PHE A 37 11.855 -0.873 -0.344 1.00 0.00 H new ATOM 0 HE2 PHE A 37 14.078 2.036 -2.530 1.00 0.00 H new ATOM 0 HZ PHE A 37 14.016 0.015 -1.123 1.00 0.00 H new ATOM 540 N LYS A 38 6.470 1.593 -4.364 1.00 0.00 N ATOM 541 CA LYS A 38 5.308 2.191 -5.013 1.00 0.00 C ATOM 542 C LYS A 38 4.030 1.495 -4.561 1.00 0.00 C ATOM 543 O LYS A 38 3.895 0.278 -4.689 1.00 0.00 O ATOM 544 CB LYS A 38 5.435 2.114 -6.536 1.00 0.00 C ATOM 545 CG LYS A 38 6.709 2.745 -7.074 1.00 0.00 C ATOM 546 CD LYS A 38 6.571 4.253 -7.205 1.00 0.00 C ATOM 547 CE LYS A 38 5.676 4.633 -8.374 1.00 0.00 C ATOM 548 NZ LYS A 38 5.453 6.103 -8.447 1.00 0.00 N ATOM 0 H LYS A 38 6.740 0.681 -4.734 1.00 0.00 H new ATOM 0 HA LYS A 38 5.261 3.241 -4.722 1.00 0.00 H new ATOM 0 HB2 LYS A 38 5.400 1.069 -6.843 1.00 0.00 H new ATOM 0 HB3 LYS A 38 4.576 2.608 -6.989 1.00 0.00 H new ATOM 0 HG2 LYS A 38 7.541 2.511 -6.410 1.00 0.00 H new ATOM 0 HG3 LYS A 38 6.947 2.314 -8.047 1.00 0.00 H new ATOM 0 HD2 LYS A 38 6.160 4.663 -6.283 1.00 0.00 H new ATOM 0 HD3 LYS A 38 7.556 4.699 -7.340 1.00 0.00 H new ATOM 0 HE2 LYS A 38 6.127 4.288 -9.304 1.00 0.00 H new ATOM 0 HE3 LYS A 38 4.717 4.125 -8.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 4.838 6.321 -9.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 4.999 6.429 -7.570 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 6.366 6.587 -8.565 1.00 0.00 H new ATOM 562 N CYS A 39 3.099 2.272 -4.023 1.00 0.00 N ATOM 563 CA CYS A 39 1.835 1.729 -3.541 1.00 0.00 C ATOM 564 C CYS A 39 0.783 1.722 -4.645 1.00 0.00 C ATOM 565 O CYS A 39 0.135 2.734 -4.905 1.00 0.00 O ATOM 566 CB CYS A 39 1.333 2.541 -2.344 1.00 0.00 C ATOM 567 SG CYS A 39 0.857 1.529 -0.906 1.00 0.00 S ATOM 0 H CYS A 39 3.195 3.281 -3.909 1.00 0.00 H new ATOM 0 HA CYS A 39 2.008 0.699 -3.228 1.00 0.00 H new ATOM 0 HB2 CYS A 39 2.112 3.240 -2.041 1.00 0.00 H new ATOM 0 HB3 CYS A 39 0.475 3.136 -2.656 1.00 0.00 H new ATOM 572 N LYS A 40 0.612 0.570 -5.285 1.00 0.00 N ATOM 573 CA LYS A 40 -0.369 0.429 -6.353 1.00 0.00 C ATOM 574 C LYS A 40 -1.561 -0.390 -5.877 1.00 0.00 C ATOM 575 O LYS A 40 -1.481 -1.079 -4.860 1.00 0.00 O ATOM 576 CB LYS A 40 0.265 -0.232 -7.578 1.00 0.00 C ATOM 577 CG LYS A 40 -0.290 0.278 -8.899 1.00 0.00 C ATOM 578 CD LYS A 40 -0.479 -0.853 -9.897 1.00 0.00 C ATOM 579 CE LYS A 40 -0.483 -0.339 -11.329 1.00 0.00 C ATOM 580 NZ LYS A 40 -1.539 -0.993 -12.150 1.00 0.00 N ATOM 0 H LYS A 40 1.140 -0.279 -5.082 1.00 0.00 H new ATOM 0 HA LYS A 40 -0.716 1.424 -6.632 1.00 0.00 H new ATOM 0 HB2 LYS A 40 1.342 -0.063 -7.556 1.00 0.00 H new ATOM 0 HB3 LYS A 40 0.111 -1.309 -7.520 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -1.244 0.776 -8.726 1.00 0.00 H new ATOM 0 HG3 LYS A 40 0.387 1.023 -9.316 1.00 0.00 H new ATOM 0 HD2 LYS A 40 0.319 -1.585 -9.774 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -1.418 -1.368 -9.692 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -0.640 0.740 -11.327 1.00 0.00 H new ATOM 0 HE3 LYS A 40 0.492 -0.518 -11.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -1.509 -0.616 -13.119 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -1.375 -2.020 -12.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -2.472 -0.801 -11.733 1.00 0.00 H new ATOM 594 N CYS A 41 -2.666 -0.309 -6.608 1.00 0.00 N ATOM 595 CA CYS A 41 -3.869 -1.039 -6.253 1.00 0.00 C ATOM 596 C CYS A 41 -4.034 -2.275 -7.129 1.00 0.00 C ATOM 597 O CYS A 41 -3.138 -2.634 -7.893 1.00 0.00 O ATOM 598 CB CYS A 41 -5.086 -0.132 -6.401 1.00 0.00 C ATOM 599 SG CYS A 41 -5.502 0.813 -4.901 1.00 0.00 S ATOM 0 H CYS A 41 -2.750 0.258 -7.452 1.00 0.00 H new ATOM 0 HA CYS A 41 -3.781 -1.363 -5.216 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -4.907 0.566 -7.218 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -5.946 -0.740 -6.684 1.00 0.00 H new ATOM 604 N ALA A 42 -5.187 -2.922 -7.009 1.00 0.00 N ATOM 605 CA ALA A 42 -5.477 -4.119 -7.787 1.00 0.00 C ATOM 606 C ALA A 42 -6.751 -3.945 -8.608 1.00 0.00 C ATOM 607 O ALA A 42 -7.318 -2.832 -8.590 1.00 0.00 O ATOM 608 CB ALA A 42 -5.600 -5.327 -6.870 1.00 0.00 C ATOM 609 OXT ALA A 42 -7.171 -4.922 -9.262 1.00 1.00 O ATOM 0 H ALA A 42 -5.937 -2.637 -6.379 1.00 0.00 H new ATOM 0 HA ALA A 42 -4.650 -4.283 -8.478 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -5.817 -6.215 -7.464 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -4.664 -5.471 -6.331 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -6.408 -5.162 -6.157 1.00 0.00 H new