USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 258 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 Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 177:sc= 1.09 (180deg=1.08) USER MOD Single : A 25 LYS NZ :NH3+ 179:sc= -2.28! (180deg=-2.57!) USER MOD Single : A 27 ASN : amide:sc= -5.46! C(o=-5.5!,f=-11!) USER MOD Single : A 31 HIS :FLIP no HD1:sc= -15.1! C(o=-22!,f=-15!) USER MOD Single : A 32 LYS NZ :NH3+ 168:sc= 0.0246 (180deg=0.0127) USER MOD ----------------------------------------------------------------- ATOM 32 N CYS A 3 -12.226 -2.481 -4.285 1.00 0.00 N ATOM 33 CA CYS A 3 -11.095 -1.998 -5.068 1.00 0.00 C ATOM 34 C CYS A 3 -10.036 -1.369 -4.169 1.00 0.00 C ATOM 35 O CYS A 3 -10.006 -1.603 -2.961 1.00 0.00 O ATOM 36 CB CYS A 3 -11.555 -0.959 -6.090 1.00 0.00 C ATOM 37 SG CYS A 3 -11.567 0.741 -5.441 1.00 0.00 S ATOM 0 HA CYS A 3 -10.664 -2.856 -5.584 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -10.900 -1.003 -6.961 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -12.558 -1.216 -6.432 1.00 0.00 H new ATOM 42 N VAL A 4 -9.180 -0.555 -4.776 1.00 0.00 N ATOM 43 CA VAL A 4 -8.122 0.137 -4.055 1.00 0.00 C ATOM 44 C VAL A 4 -7.849 1.492 -4.693 1.00 0.00 C ATOM 45 O VAL A 4 -7.621 1.589 -5.899 1.00 0.00 O ATOM 46 CB VAL A 4 -6.818 -0.675 -4.026 1.00 0.00 C ATOM 47 CG1 VAL A 4 -5.833 -0.065 -3.041 1.00 0.00 C ATOM 48 CG2 VAL A 4 -7.105 -2.124 -3.674 1.00 0.00 C ATOM 0 H VAL A 4 -9.201 -0.358 -5.777 1.00 0.00 H new ATOM 0 HA VAL A 4 -8.467 0.267 -3.029 1.00 0.00 H new ATOM 0 HB VAL A 4 -6.368 -0.647 -5.018 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -4.915 -0.653 -3.033 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -5.606 0.958 -3.340 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -6.271 -0.063 -2.043 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -6.171 -2.686 -3.657 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -7.576 -2.174 -2.692 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -7.774 -2.554 -4.419 1.00 0.00 H new ATOM 58 N LYS A 5 -7.883 2.536 -3.881 1.00 0.00 N ATOM 59 CA LYS A 5 -7.652 3.887 -4.368 1.00 0.00 C ATOM 60 C LYS A 5 -6.163 4.180 -4.510 1.00 0.00 C ATOM 61 O LYS A 5 -5.333 3.579 -3.826 1.00 0.00 O ATOM 62 CB LYS A 5 -8.295 4.902 -3.428 1.00 0.00 C ATOM 63 CG LYS A 5 -9.265 5.845 -4.120 1.00 0.00 C ATOM 64 CD LYS A 5 -10.706 5.417 -3.906 1.00 0.00 C ATOM 65 CE LYS A 5 -11.577 6.585 -3.473 1.00 0.00 C ATOM 66 NZ LYS A 5 -11.365 6.935 -2.042 1.00 0.00 N ATOM 0 H LYS A 5 -8.069 2.474 -2.880 1.00 0.00 H new ATOM 0 HA LYS A 5 -8.108 3.969 -5.355 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -8.822 4.369 -2.637 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.511 5.488 -2.949 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -9.125 6.857 -3.739 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -9.047 5.873 -5.188 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -11.100 4.990 -4.828 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -10.745 4.633 -3.150 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -11.357 7.452 -4.095 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -12.626 6.335 -3.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -11.977 7.736 -1.786 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -11.599 6.116 -1.446 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -10.370 7.198 -1.893 1.00 0.00 H new ATOM 80 N LYS A 6 -5.832 5.110 -5.401 1.00 0.00 N ATOM 81 CA LYS A 6 -4.443 5.487 -5.630 1.00 0.00 C ATOM 82 C LYS A 6 -3.821 6.053 -4.358 1.00 0.00 C ATOM 83 O LYS A 6 -4.481 6.758 -3.594 1.00 0.00 O ATOM 84 CB LYS A 6 -4.351 6.514 -6.761 1.00 0.00 C ATOM 85 CG LYS A 6 -3.291 7.579 -6.531 1.00 0.00 C ATOM 86 CD LYS A 6 -1.890 6.994 -6.599 1.00 0.00 C ATOM 87 CE LYS A 6 -0.831 8.081 -6.533 1.00 0.00 C ATOM 88 NZ LYS A 6 0.270 7.845 -7.508 1.00 0.00 N ATOM 0 H LYS A 6 -6.507 5.615 -5.975 1.00 0.00 H new ATOM 0 HA LYS A 6 -3.890 4.593 -5.918 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -4.136 5.995 -7.695 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.320 6.998 -6.881 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.395 8.365 -7.279 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -3.446 8.043 -5.557 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -1.746 6.294 -5.776 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -1.775 6.428 -7.523 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -1.291 9.049 -6.733 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -0.419 8.126 -5.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 0.972 8.609 -7.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 0.726 6.933 -7.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -0.118 7.828 -8.473 1.00 0.00 H new ATOM 102 N ASP A 7 -2.551 5.736 -4.133 1.00 0.00 N ATOM 103 CA ASP A 7 -1.846 6.208 -2.948 1.00 0.00 C ATOM 104 C ASP A 7 -2.198 5.349 -1.741 1.00 0.00 C ATOM 105 O ASP A 7 -1.618 5.502 -0.665 1.00 0.00 O ATOM 106 CB ASP A 7 -2.193 7.672 -2.669 1.00 0.00 C ATOM 107 CG ASP A 7 -1.497 8.205 -1.433 1.00 0.00 C ATOM 108 OD1 ASP A 7 -1.897 7.821 -0.314 1.00 0.00 O ATOM 109 OD2 ASP A 7 -0.552 9.008 -1.583 1.00 0.00 O ATOM 0 H ASP A 7 -1.989 5.155 -4.755 1.00 0.00 H new ATOM 0 HA ASP A 7 -0.775 6.130 -3.132 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -1.914 8.279 -3.530 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -3.272 7.770 -2.546 1.00 0.00 H new ATOM 114 N GLU A 8 -3.145 4.439 -1.932 1.00 0.00 N ATOM 115 CA GLU A 8 -3.571 3.546 -0.865 1.00 0.00 C ATOM 116 C GLU A 8 -2.730 2.275 -0.872 1.00 0.00 C ATOM 117 O GLU A 8 -2.357 1.779 -1.932 1.00 0.00 O ATOM 118 CB GLU A 8 -5.052 3.195 -1.018 1.00 0.00 C ATOM 119 CG GLU A 8 -5.990 4.261 -0.473 1.00 0.00 C ATOM 120 CD GLU A 8 -7.218 3.671 0.193 1.00 0.00 C ATOM 121 OE1 GLU A 8 -7.219 2.451 0.461 1.00 0.00 O ATOM 122 OE2 GLU A 8 -8.178 4.429 0.446 1.00 0.00 O ATOM 0 H GLU A 8 -3.632 4.301 -2.817 1.00 0.00 H new ATOM 0 HA GLU A 8 -3.431 4.057 0.087 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -5.272 3.035 -2.074 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -5.248 2.253 -0.505 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -5.453 4.879 0.246 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -6.302 4.916 -1.287 1.00 0.00 H new ATOM 129 N LEU A 9 -2.430 1.759 0.312 1.00 0.00 N ATOM 130 CA LEU A 9 -1.629 0.553 0.433 1.00 0.00 C ATOM 131 C LEU A 9 -2.271 -0.610 -0.313 1.00 0.00 C ATOM 132 O LEU A 9 -3.364 -0.479 -0.865 1.00 0.00 O ATOM 133 CB LEU A 9 -1.448 0.206 1.907 1.00 0.00 C ATOM 134 CG LEU A 9 -0.482 1.113 2.671 1.00 0.00 C ATOM 135 CD1 LEU A 9 0.850 0.413 2.886 1.00 0.00 C ATOM 136 CD2 LEU A 9 -0.280 2.430 1.933 1.00 0.00 C ATOM 0 H LEU A 9 -2.730 2.158 1.201 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.653 0.737 -0.017 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.422 0.244 2.396 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.093 -0.822 1.982 1.00 0.00 H new ATOM 0 HG LEU A 9 -0.918 1.331 3.646 1.00 0.00 H new ATOM 0 HD11 LEU A 9 1.524 1.074 3.431 1.00 0.00 H new ATOM 0 HD12 LEU A 9 0.693 -0.500 3.461 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.289 0.162 1.920 1.00 0.00 H new ATOM 0 HD21 LEU A 9 0.411 3.059 2.494 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.131 2.233 0.943 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.237 2.941 1.833 1.00 0.00 H new ATOM 148 N CYS A 10 -1.584 -1.746 -0.330 1.00 0.00 N ATOM 149 CA CYS A 10 -2.083 -2.928 -1.015 1.00 0.00 C ATOM 150 C CYS A 10 -1.094 -4.077 -0.890 1.00 0.00 C ATOM 151 O CYS A 10 -0.033 -3.933 -0.282 1.00 0.00 O ATOM 152 CB CYS A 10 -2.333 -2.617 -2.490 1.00 0.00 C ATOM 153 SG CYS A 10 -3.827 -3.403 -3.172 1.00 0.00 S ATOM 0 H CYS A 10 -0.679 -1.872 0.124 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.023 -3.223 -0.548 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.415 -1.537 -2.614 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.468 -2.940 -3.070 1.00 0.00 H new ATOM 158 N ILE A 11 -1.447 -5.217 -1.466 1.00 0.00 N ATOM 159 CA ILE A 11 -0.591 -6.387 -1.415 1.00 0.00 C ATOM 160 C ILE A 11 -0.642 -7.159 -2.730 1.00 0.00 C ATOM 161 O ILE A 11 -1.625 -7.835 -3.030 1.00 0.00 O ATOM 162 CB ILE A 11 -1.001 -7.314 -0.260 1.00 0.00 C ATOM 163 CG1 ILE A 11 -1.640 -6.504 0.869 1.00 0.00 C ATOM 164 CG2 ILE A 11 0.206 -8.083 0.252 1.00 0.00 C ATOM 165 CD1 ILE A 11 -2.856 -7.168 1.477 1.00 0.00 C ATOM 0 H ILE A 11 -2.321 -5.354 -1.974 1.00 0.00 H new ATOM 0 HA ILE A 11 0.429 -6.040 -1.248 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.735 -8.030 -0.629 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -0.898 -6.338 1.650 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -1.925 -5.524 0.486 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -0.099 -8.736 1.070 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.624 -8.684 -0.556 1.00 0.00 H new ATOM 0 HG23 ILE A 11 0.960 -7.381 0.609 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -3.256 -6.537 2.271 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.616 -7.310 0.708 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -2.573 -8.136 1.891 1.00 0.00 H new ATOM 177 N PRO A 12 0.427 -7.058 -3.533 1.00 0.00 N ATOM 178 CA PRO A 12 0.515 -7.738 -4.829 1.00 0.00 C ATOM 179 C PRO A 12 0.180 -9.223 -4.739 1.00 0.00 C ATOM 180 O PRO A 12 0.316 -9.839 -3.681 1.00 0.00 O ATOM 181 CB PRO A 12 1.979 -7.544 -5.229 1.00 0.00 C ATOM 182 CG PRO A 12 2.397 -6.295 -4.534 1.00 0.00 C ATOM 183 CD PRO A 12 1.632 -6.264 -3.239 1.00 0.00 C ATOM 0 HA PRO A 12 -0.199 -7.334 -5.547 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.590 -8.392 -4.921 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.085 -7.451 -6.310 1.00 0.00 H new ATOM 0 HG2 PRO A 12 3.472 -6.291 -4.352 1.00 0.00 H new ATOM 0 HG3 PRO A 12 2.173 -5.417 -5.140 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.209 -6.697 -2.422 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.380 -5.245 -2.946 1.00 0.00 H new ATOM 191 N TYR A 13 -0.255 -9.793 -5.858 1.00 0.00 N ATOM 192 CA TYR A 13 -0.607 -11.207 -5.914 1.00 0.00 C ATOM 193 C TYR A 13 -1.915 -11.477 -5.177 1.00 0.00 C ATOM 194 O TYR A 13 -2.629 -12.429 -5.491 1.00 0.00 O ATOM 195 CB TYR A 13 0.516 -12.055 -5.316 1.00 0.00 C ATOM 196 CG TYR A 13 1.901 -11.571 -5.681 1.00 0.00 C ATOM 197 CD1 TYR A 13 2.497 -11.949 -6.877 1.00 0.00 C ATOM 198 CD2 TYR A 13 2.612 -10.736 -4.829 1.00 0.00 C ATOM 199 CE1 TYR A 13 3.763 -11.509 -7.215 1.00 0.00 C ATOM 200 CE2 TYR A 13 3.879 -10.289 -5.160 1.00 0.00 C ATOM 201 CZ TYR A 13 4.449 -10.680 -6.352 1.00 0.00 C ATOM 202 OH TYR A 13 5.709 -10.239 -6.685 1.00 0.00 O ATOM 0 H TYR A 13 -0.372 -9.296 -6.741 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.743 -11.480 -6.960 1.00 0.00 H new ATOM 0 HB2 TYR A 13 0.417 -12.061 -4.231 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.400 -13.085 -5.652 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.962 -12.598 -7.555 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.169 -10.431 -3.893 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.212 -11.812 -8.149 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.418 -9.638 -4.488 1.00 0.00 H new ATOM 0 HH TYR A 13 6.053 -9.663 -5.971 1.00 0.00 H new ATOM 212 N TYR A 14 -2.222 -10.636 -4.196 1.00 0.00 N ATOM 213 CA TYR A 14 -3.443 -10.788 -3.414 1.00 0.00 C ATOM 214 C TYR A 14 -4.522 -9.820 -3.892 1.00 0.00 C ATOM 215 O TYR A 14 -5.183 -10.060 -4.902 1.00 0.00 O ATOM 216 CB TYR A 14 -3.154 -10.555 -1.931 1.00 0.00 C ATOM 217 CG TYR A 14 -1.813 -11.093 -1.486 1.00 0.00 C ATOM 218 CD1 TYR A 14 -1.646 -12.441 -1.193 1.00 0.00 C ATOM 219 CD2 TYR A 14 -0.714 -10.253 -1.357 1.00 0.00 C ATOM 220 CE1 TYR A 14 -0.423 -12.936 -0.786 1.00 0.00 C ATOM 221 CE2 TYR A 14 0.512 -10.741 -0.951 1.00 0.00 C ATOM 222 CZ TYR A 14 0.653 -12.083 -0.666 1.00 0.00 C ATOM 223 OH TYR A 14 1.874 -12.572 -0.261 1.00 0.00 O ATOM 0 H TYR A 14 -1.642 -9.842 -3.923 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.808 -11.806 -3.552 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -3.194 -9.485 -1.725 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.939 -11.023 -1.338 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -2.487 -13.113 -1.285 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -0.820 -9.201 -1.578 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.310 -13.987 -0.563 1.00 0.00 H new ATOM 0 HE2 TYR A 14 1.357 -10.075 -0.857 1.00 0.00 H new ATOM 0 HH TYR A 14 2.525 -11.840 -0.229 1.00 0.00 H new ATOM 233 N LEU A 15 -4.694 -8.726 -3.158 1.00 0.00 N ATOM 234 CA LEU A 15 -5.694 -7.723 -3.506 1.00 0.00 C ATOM 235 C LEU A 15 -5.285 -6.955 -4.759 1.00 0.00 C ATOM 236 O LEU A 15 -4.143 -7.040 -5.210 1.00 0.00 O ATOM 237 CB LEU A 15 -5.899 -6.747 -2.347 1.00 0.00 C ATOM 238 CG LEU A 15 -5.030 -7.009 -1.118 1.00 0.00 C ATOM 239 CD1 LEU A 15 -3.574 -6.699 -1.419 1.00 0.00 C ATOM 240 CD2 LEU A 15 -5.521 -6.185 0.061 1.00 0.00 C ATOM 0 H LEU A 15 -4.155 -8.511 -2.319 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.631 -8.242 -3.706 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -5.701 -5.736 -2.704 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -6.946 -6.779 -2.046 1.00 0.00 H new ATOM 0 HG LEU A 15 -5.107 -8.065 -0.857 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -2.970 -6.891 -0.532 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -3.229 -7.331 -2.237 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -3.476 -5.651 -1.704 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.892 -6.382 0.929 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -5.472 -5.125 -0.190 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -6.552 -6.456 0.290 1.00 0.00 H new ATOM 252 N ASP A 16 -6.229 -6.203 -5.314 1.00 0.00 N ATOM 253 CA ASP A 16 -5.975 -5.413 -6.512 1.00 0.00 C ATOM 254 C ASP A 16 -6.558 -4.013 -6.361 1.00 0.00 C ATOM 255 O ASP A 16 -7.398 -3.772 -5.495 1.00 0.00 O ATOM 256 CB ASP A 16 -6.574 -6.101 -7.741 1.00 0.00 C ATOM 257 CG ASP A 16 -5.510 -6.615 -8.691 1.00 0.00 C ATOM 258 OD1 ASP A 16 -4.610 -7.349 -8.233 1.00 0.00 O ATOM 259 OD2 ASP A 16 -5.577 -6.283 -9.893 1.00 0.00 O ATOM 0 H ASP A 16 -7.179 -6.124 -4.952 1.00 0.00 H new ATOM 0 HA ASP A 16 -4.897 -5.330 -6.646 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -7.202 -6.932 -7.419 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -7.220 -5.399 -8.268 1.00 0.00 H new ATOM 264 N CYS A 17 -6.107 -3.091 -7.205 1.00 0.00 N ATOM 265 CA CYS A 17 -6.583 -1.719 -7.158 1.00 0.00 C ATOM 266 C CYS A 17 -7.808 -1.538 -8.047 1.00 0.00 C ATOM 267 O CYS A 17 -8.087 -2.368 -8.913 1.00 0.00 O ATOM 268 CB CYS A 17 -5.472 -0.769 -7.591 1.00 0.00 C ATOM 269 SG CYS A 17 -4.004 -0.810 -6.515 1.00 0.00 S ATOM 0 H CYS A 17 -5.412 -3.272 -7.929 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.871 -1.488 -6.132 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -5.171 -1.018 -8.609 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.865 0.247 -7.614 1.00 0.00 H new ATOM 274 N CYS A 18 -8.541 -0.454 -7.821 1.00 0.00 N ATOM 275 CA CYS A 18 -9.741 -0.171 -8.597 1.00 0.00 C ATOM 276 C CYS A 18 -9.422 -0.127 -10.087 1.00 0.00 C ATOM 277 O CYS A 18 -9.576 -1.120 -10.798 1.00 0.00 O ATOM 278 CB CYS A 18 -10.360 1.157 -8.166 1.00 0.00 C ATOM 279 SG CYS A 18 -10.033 1.615 -6.434 1.00 0.00 S ATOM 0 H CYS A 18 -8.325 0.242 -7.107 1.00 0.00 H new ATOM 0 HA CYS A 18 -10.456 -0.973 -8.412 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -9.982 1.947 -8.815 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -11.438 1.107 -8.318 1.00 0.00 H new ATOM 284 N GLU A 19 -8.975 1.035 -10.550 1.00 0.00 N ATOM 285 CA GLU A 19 -8.631 1.221 -11.955 1.00 0.00 C ATOM 286 C GLU A 19 -8.515 2.704 -12.291 1.00 0.00 C ATOM 287 O GLU A 19 -9.260 3.530 -11.764 1.00 0.00 O ATOM 288 CB GLU A 19 -9.684 0.565 -12.849 1.00 0.00 C ATOM 289 CG GLU A 19 -9.127 0.042 -14.164 1.00 0.00 C ATOM 290 CD GLU A 19 -8.346 -1.246 -13.993 1.00 0.00 C ATOM 291 OE1 GLU A 19 -8.872 -2.178 -13.349 1.00 0.00 O ATOM 292 OE2 GLU A 19 -7.208 -1.323 -14.504 1.00 0.00 O ATOM 0 H GLU A 19 -8.842 1.864 -9.971 1.00 0.00 H new ATOM 0 HA GLU A 19 -7.666 0.748 -12.135 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -10.146 -0.260 -12.306 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -10.471 1.289 -13.060 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -9.948 -0.125 -14.862 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -8.480 0.799 -14.608 1.00 0.00 H new ATOM 299 N PRO A 20 -7.570 3.059 -13.174 1.00 0.00 N ATOM 300 CA PRO A 20 -6.674 2.098 -13.810 1.00 0.00 C ATOM 301 C PRO A 20 -5.454 1.777 -12.952 1.00 0.00 C ATOM 302 O PRO A 20 -4.465 1.232 -13.441 1.00 0.00 O ATOM 303 CB PRO A 20 -6.255 2.831 -15.080 1.00 0.00 C ATOM 304 CG PRO A 20 -6.250 4.272 -14.694 1.00 0.00 C ATOM 305 CD PRO A 20 -7.305 4.438 -13.625 1.00 0.00 C ATOM 0 HA PRO A 20 -7.152 1.134 -13.982 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.271 2.507 -15.419 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.952 2.641 -15.896 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -5.270 4.569 -14.320 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -6.468 4.904 -15.555 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -6.950 5.065 -12.807 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -8.205 4.909 -14.021 1.00 0.00 H new ATOM 313 N LEU A 21 -5.529 2.121 -11.669 1.00 0.00 N ATOM 314 CA LEU A 21 -4.428 1.871 -10.745 1.00 0.00 C ATOM 315 C LEU A 21 -4.135 0.378 -10.629 1.00 0.00 C ATOM 316 O LEU A 21 -4.897 -0.455 -11.120 1.00 0.00 O ATOM 317 CB LEU A 21 -4.753 2.446 -9.366 1.00 0.00 C ATOM 318 CG LEU A 21 -5.188 3.912 -9.360 1.00 0.00 C ATOM 319 CD1 LEU A 21 -5.855 4.263 -8.039 1.00 0.00 C ATOM 320 CD2 LEU A 21 -3.996 4.821 -9.618 1.00 0.00 C ATOM 0 H LEU A 21 -6.340 2.573 -11.247 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.540 2.365 -11.140 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -5.545 1.846 -8.917 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -3.874 2.341 -8.730 1.00 0.00 H new ATOM 0 HG LEU A 21 -5.913 4.062 -10.160 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -6.158 5.310 -8.051 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -6.733 3.632 -7.896 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.153 4.099 -7.222 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.323 5.861 -9.610 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -3.248 4.670 -8.839 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.561 4.584 -10.589 1.00 0.00 H new ATOM 332 N GLU A 22 -3.027 0.048 -9.973 1.00 0.00 N ATOM 333 CA GLU A 22 -2.631 -1.344 -9.787 1.00 0.00 C ATOM 334 C GLU A 22 -2.297 -1.622 -8.324 1.00 0.00 C ATOM 335 O GLU A 22 -1.820 -0.743 -7.608 1.00 0.00 O ATOM 336 CB GLU A 22 -1.429 -1.679 -10.672 1.00 0.00 C ATOM 337 CG GLU A 22 -1.695 -2.808 -11.655 1.00 0.00 C ATOM 338 CD GLU A 22 -0.492 -3.711 -11.847 1.00 0.00 C ATOM 339 OE1 GLU A 22 0.033 -4.225 -10.837 1.00 0.00 O ATOM 340 OE2 GLU A 22 -0.074 -3.903 -13.009 1.00 0.00 O ATOM 0 H GLU A 22 -2.387 0.726 -9.561 1.00 0.00 H new ATOM 0 HA GLU A 22 -3.470 -1.977 -10.076 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -1.136 -0.787 -11.226 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.586 -1.952 -10.038 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -2.537 -3.402 -11.301 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.985 -2.386 -12.617 1.00 0.00 H new ATOM 347 N CYS A 23 -2.558 -2.850 -7.888 1.00 0.00 N ATOM 348 CA CYS A 23 -2.294 -3.247 -6.509 1.00 0.00 C ATOM 349 C CYS A 23 -0.902 -3.858 -6.369 1.00 0.00 C ATOM 350 O CYS A 23 -0.743 -5.077 -6.431 1.00 0.00 O ATOM 351 CB CYS A 23 -3.352 -4.249 -6.043 1.00 0.00 C ATOM 352 SG CYS A 23 -3.093 -4.880 -4.355 1.00 0.00 S ATOM 0 H CYS A 23 -2.953 -3.589 -8.470 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.339 -2.355 -5.884 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -4.332 -3.775 -6.095 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.368 -5.091 -6.735 1.00 0.00 H new ATOM 357 N LYS A 24 0.104 -3.008 -6.178 1.00 0.00 N ATOM 358 CA LYS A 24 1.478 -3.480 -6.029 1.00 0.00 C ATOM 359 C LYS A 24 2.299 -2.533 -5.159 1.00 0.00 C ATOM 360 O LYS A 24 1.770 -1.582 -4.581 1.00 0.00 O ATOM 361 CB LYS A 24 2.139 -3.636 -7.400 1.00 0.00 C ATOM 362 CG LYS A 24 1.666 -2.619 -8.425 1.00 0.00 C ATOM 363 CD LYS A 24 2.777 -1.655 -8.807 1.00 0.00 C ATOM 364 CE LYS A 24 4.078 -2.387 -9.093 1.00 0.00 C ATOM 365 NZ LYS A 24 5.264 -1.512 -8.889 1.00 0.00 N ATOM 0 H LYS A 24 -0.005 -1.995 -6.123 1.00 0.00 H new ATOM 0 HA LYS A 24 1.444 -4.451 -5.535 1.00 0.00 H new ATOM 0 HB2 LYS A 24 3.219 -3.547 -7.285 1.00 0.00 H new ATOM 0 HB3 LYS A 24 1.940 -4.639 -7.778 1.00 0.00 H new ATOM 0 HG2 LYS A 24 1.310 -3.137 -9.316 1.00 0.00 H new ATOM 0 HG3 LYS A 24 0.821 -2.061 -8.022 1.00 0.00 H new ATOM 0 HD2 LYS A 24 2.478 -1.085 -9.687 1.00 0.00 H new ATOM 0 HD3 LYS A 24 2.932 -0.939 -8.000 1.00 0.00 H new ATOM 0 HE2 LYS A 24 4.154 -3.259 -8.443 1.00 0.00 H new ATOM 0 HE3 LYS A 24 4.070 -2.754 -10.119 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 6.132 -2.062 -9.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 5.231 -0.720 -9.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 5.259 -1.141 -7.917 1.00 0.00 H new ATOM 379 N LYS A 25 3.599 -2.800 -5.076 1.00 0.00 N ATOM 380 CA LYS A 25 4.506 -1.976 -4.284 1.00 0.00 C ATOM 381 C LYS A 25 4.795 -0.658 -4.987 1.00 0.00 C ATOM 382 O LYS A 25 5.105 -0.628 -6.177 1.00 0.00 O ATOM 383 CB LYS A 25 5.816 -2.723 -4.023 1.00 0.00 C ATOM 384 CG LYS A 25 6.862 -1.881 -3.312 1.00 0.00 C ATOM 385 CD LYS A 25 7.885 -2.746 -2.594 1.00 0.00 C ATOM 386 CE LYS A 25 8.563 -3.714 -3.550 1.00 0.00 C ATOM 387 NZ LYS A 25 10.040 -3.523 -3.578 1.00 0.00 N ATOM 0 H LYS A 25 4.049 -3.583 -5.549 1.00 0.00 H new ATOM 0 HA LYS A 25 4.021 -1.763 -3.331 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.607 -3.610 -3.425 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.224 -3.069 -4.973 1.00 0.00 H new ATOM 0 HG2 LYS A 25 7.369 -1.242 -4.036 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.373 -1.223 -2.594 1.00 0.00 H new ATOM 0 HD2 LYS A 25 8.636 -2.110 -2.125 1.00 0.00 H new ATOM 0 HD3 LYS A 25 7.396 -3.304 -1.796 1.00 0.00 H new ATOM 0 HE2 LYS A 25 8.335 -4.738 -3.253 1.00 0.00 H new ATOM 0 HE3 LYS A 25 8.160 -3.576 -4.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 10.467 -4.213 -4.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 10.259 -2.559 -3.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 10.426 -3.663 -2.623 1.00 0.00 H new ATOM 401 N VAL A 26 4.701 0.429 -4.234 1.00 0.00 N ATOM 402 CA VAL A 26 4.960 1.756 -4.767 1.00 0.00 C ATOM 403 C VAL A 26 6.432 2.099 -4.621 1.00 0.00 C ATOM 404 O VAL A 26 6.964 2.950 -5.335 1.00 0.00 O ATOM 405 CB VAL A 26 4.126 2.820 -4.036 1.00 0.00 C ATOM 406 CG1 VAL A 26 3.607 3.863 -5.012 1.00 0.00 C ATOM 407 CG2 VAL A 26 2.980 2.167 -3.280 1.00 0.00 C ATOM 0 H VAL A 26 4.446 0.416 -3.247 1.00 0.00 H new ATOM 0 HA VAL A 26 4.681 1.750 -5.821 1.00 0.00 H new ATOM 0 HB VAL A 26 4.768 3.326 -3.315 1.00 0.00 H new ATOM 0 HG11 VAL A 26 3.020 4.606 -4.472 1.00 0.00 H new ATOM 0 HG12 VAL A 26 4.448 4.352 -5.503 1.00 0.00 H new ATOM 0 HG13 VAL A 26 2.980 3.380 -5.762 1.00 0.00 H new ATOM 0 HG21 VAL A 26 2.399 2.933 -2.768 1.00 0.00 H new ATOM 0 HG22 VAL A 26 2.339 1.633 -3.981 1.00 0.00 H new ATOM 0 HG23 VAL A 26 3.380 1.465 -2.548 1.00 0.00 H new ATOM 417 N ASN A 27 7.085 1.424 -3.684 1.00 0.00 N ATOM 418 CA ASN A 27 8.499 1.642 -3.424 1.00 0.00 C ATOM 419 C ASN A 27 9.207 0.324 -3.133 1.00 0.00 C ATOM 420 O ASN A 27 9.295 -0.551 -3.995 1.00 0.00 O ATOM 421 CB ASN A 27 8.673 2.595 -2.249 1.00 0.00 C ATOM 422 CG ASN A 27 7.375 3.269 -1.850 1.00 0.00 C ATOM 423 OD1 ASN A 27 6.324 2.632 -1.791 1.00 0.00 O ATOM 424 ND2 ASN A 27 7.444 4.566 -1.574 1.00 0.00 N ATOM 0 H ASN A 27 6.653 0.717 -3.089 1.00 0.00 H new ATOM 0 HA ASN A 27 8.946 2.084 -4.314 1.00 0.00 H new ATOM 0 HB2 ASN A 27 9.070 2.045 -1.396 1.00 0.00 H new ATOM 0 HB3 ASN A 27 9.409 3.356 -2.509 1.00 0.00 H new ATOM 0 HD21 ASN A 27 6.603 5.074 -1.300 1.00 0.00 H new ATOM 0 HD22 ASN A 27 8.338 5.054 -1.636 1.00 0.00 H new ATOM 431 N TRP A 28 9.708 0.188 -1.911 1.00 0.00 N ATOM 432 CA TRP A 28 10.406 -1.021 -1.499 1.00 0.00 C ATOM 433 C TRP A 28 9.868 -1.523 -0.164 1.00 0.00 C ATOM 434 O TRP A 28 10.068 -2.679 0.205 1.00 0.00 O ATOM 435 CB TRP A 28 11.907 -0.759 -1.388 1.00 0.00 C ATOM 436 CG TRP A 28 12.349 -0.445 0.010 1.00 0.00 C ATOM 437 CD1 TRP A 28 11.690 0.326 0.923 1.00 0.00 C ATOM 438 CD2 TRP A 28 13.548 -0.895 0.652 1.00 0.00 C ATOM 439 NE1 TRP A 28 12.404 0.383 2.096 1.00 0.00 N ATOM 440 CE2 TRP A 28 13.548 -0.359 1.954 1.00 0.00 C ATOM 441 CE3 TRP A 28 14.618 -1.699 0.255 1.00 0.00 C ATOM 442 CZ2 TRP A 28 14.580 -0.602 2.858 1.00 0.00 C ATOM 443 CZ3 TRP A 28 15.641 -1.940 1.152 1.00 0.00 C ATOM 444 CH2 TRP A 28 15.615 -1.393 2.442 1.00 0.00 C ATOM 0 H TRP A 28 9.643 0.903 -1.187 1.00 0.00 H new ATOM 0 HA TRP A 28 10.235 -1.786 -2.256 1.00 0.00 H new ATOM 0 HB2 TRP A 28 12.450 -1.634 -1.746 1.00 0.00 H new ATOM 0 HB3 TRP A 28 12.174 0.071 -2.042 1.00 0.00 H new ATOM 0 HD1 TRP A 28 10.745 0.819 0.749 1.00 0.00 H new ATOM 0 HE1 TRP A 28 12.128 0.894 2.935 1.00 0.00 H new ATOM 0 HE3 TRP A 28 14.646 -2.126 -0.737 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 14.563 -0.181 3.852 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 16.474 -2.560 0.854 1.00 0.00 H new ATOM 0 HH2 TRP A 28 16.429 -1.600 3.121 1.00 0.00 H new ATOM 455 N TRP A 29 9.184 -0.639 0.557 1.00 0.00 N ATOM 456 CA TRP A 29 8.616 -0.985 1.853 1.00 0.00 C ATOM 457 C TRP A 29 7.151 -0.570 1.932 1.00 0.00 C ATOM 458 O TRP A 29 6.378 -1.129 2.710 1.00 0.00 O ATOM 459 CB TRP A 29 9.408 -0.310 2.974 1.00 0.00 C ATOM 460 CG TRP A 29 8.810 0.987 3.425 1.00 0.00 C ATOM 461 CD1 TRP A 29 7.713 1.151 4.221 1.00 0.00 C ATOM 462 CD2 TRP A 29 9.271 2.304 3.104 1.00 0.00 C ATOM 463 NE1 TRP A 29 7.465 2.487 4.416 1.00 0.00 N ATOM 464 CE2 TRP A 29 8.409 3.217 3.740 1.00 0.00 C ATOM 465 CE3 TRP A 29 10.332 2.802 2.341 1.00 0.00 C ATOM 466 CZ2 TRP A 29 8.573 4.595 3.636 1.00 0.00 C ATOM 467 CZ3 TRP A 29 10.495 4.171 2.239 1.00 0.00 C ATOM 468 CH2 TRP A 29 9.619 5.053 2.884 1.00 0.00 C ATOM 0 H TRP A 29 9.010 0.322 0.264 1.00 0.00 H new ATOM 0 HA TRP A 29 8.676 -2.067 1.972 1.00 0.00 H new ATOM 0 HB2 TRP A 29 9.470 -0.989 3.825 1.00 0.00 H new ATOM 0 HB3 TRP A 29 10.428 -0.133 2.633 1.00 0.00 H new ATOM 0 HD1 TRP A 29 7.125 0.346 4.637 1.00 0.00 H new ATOM 0 HE1 TRP A 29 6.703 2.874 4.973 1.00 0.00 H new ATOM 0 HE3 TRP A 29 11.012 2.129 1.840 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 7.899 5.278 4.131 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 11.311 4.567 1.652 1.00 0.00 H new ATOM 0 HH2 TRP A 29 9.773 6.117 2.785 1.00 0.00 H new ATOM 479 N ASP A 30 6.776 0.417 1.124 1.00 0.00 N ATOM 480 CA ASP A 30 5.405 0.910 1.105 1.00 0.00 C ATOM 481 C ASP A 30 4.651 0.396 -0.117 1.00 0.00 C ATOM 482 O ASP A 30 4.909 0.820 -1.243 1.00 0.00 O ATOM 483 CB ASP A 30 5.397 2.438 1.115 1.00 0.00 C ATOM 484 CG ASP A 30 4.481 3.005 2.182 1.00 0.00 C ATOM 485 OD1 ASP A 30 4.806 2.862 3.380 1.00 0.00 O ATOM 486 OD2 ASP A 30 3.440 3.592 1.822 1.00 0.00 O ATOM 0 H ASP A 30 7.403 0.891 0.474 1.00 0.00 H new ATOM 0 HA ASP A 30 4.901 0.539 1.998 1.00 0.00 H new ATOM 0 HB2 ASP A 30 6.411 2.803 1.279 1.00 0.00 H new ATOM 0 HB3 ASP A 30 5.081 2.803 0.138 1.00 0.00 H new ATOM 491 N HIS A 31 3.713 -0.518 0.115 1.00 0.00 N ATOM 492 CA HIS A 31 2.916 -1.087 -0.962 1.00 0.00 C ATOM 493 C HIS A 31 1.580 -0.360 -1.083 1.00 0.00 C ATOM 494 O HIS A 31 0.846 -0.232 -0.103 1.00 0.00 O ATOM 495 CB HIS A 31 2.676 -2.576 -0.711 1.00 0.00 C ATOM 496 CG HIS A 31 3.724 -3.464 -1.306 1.00 0.00 C ATOM 497 ND1 HIS A 31 3.647 -4.381 -2.299 1.00 0.00 N flip ATOM 498 CD2 HIS A 31 5.035 -3.473 -0.878 1.00 0.00 C flip ATOM 499 CE1 HIS A 31 4.900 -4.921 -2.450 1.00 0.00 C flip ATOM 500 NE2 HIS A 31 5.719 -4.357 -1.583 1.00 0.00 N flip ATOM 0 H HIS A 31 3.488 -0.880 1.042 1.00 0.00 H new ATOM 0 HA HIS A 31 3.465 -0.966 -1.896 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.631 -2.751 0.364 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.704 -2.852 -1.120 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.439 -2.855 -0.090 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.172 -5.685 -3.164 1.00 0.00 H new ATOM 0 HE2 HIS A 31 6.711 -4.567 -1.475 1.00 0.00 H new ATOM 509 N LYS A 32 1.270 0.115 -2.285 1.00 0.00 N ATOM 510 CA LYS A 32 0.024 0.826 -2.519 1.00 0.00 C ATOM 511 C LYS A 32 -0.465 0.612 -3.947 1.00 0.00 C ATOM 512 O LYS A 32 -0.209 -0.424 -4.567 1.00 0.00 O ATOM 513 CB LYS A 32 0.209 2.324 -2.260 1.00 0.00 C ATOM 514 CG LYS A 32 0.006 2.724 -0.809 1.00 0.00 C ATOM 515 CD LYS A 32 1.286 3.271 -0.198 1.00 0.00 C ATOM 516 CE LYS A 32 1.710 4.571 -0.861 1.00 0.00 C ATOM 517 NZ LYS A 32 1.757 5.699 0.110 1.00 0.00 N ATOM 0 H LYS A 32 1.864 0.019 -3.108 1.00 0.00 H new ATOM 0 HA LYS A 32 -0.722 0.430 -1.830 1.00 0.00 H new ATOM 0 HB2 LYS A 32 1.212 2.616 -2.571 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.492 2.880 -2.882 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -0.780 3.477 -0.744 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -0.332 1.860 -0.236 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.139 3.437 0.869 1.00 0.00 H new ATOM 0 HD3 LYS A 32 2.082 2.534 -0.299 1.00 0.00 H new ATOM 0 HE2 LYS A 32 2.692 4.443 -1.317 1.00 0.00 H new ATOM 0 HE3 LYS A 32 1.015 4.812 -1.665 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 2.239 6.511 -0.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 0.788 5.971 0.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 2.276 5.403 0.961 1.00 0.00 H new ATOM 531 N CYS A 33 -1.179 1.606 -4.452 1.00 0.00 N ATOM 532 CA CYS A 33 -1.731 1.568 -5.793 1.00 0.00 C ATOM 533 C CYS A 33 -0.948 2.487 -6.728 1.00 0.00 C ATOM 534 O CYS A 33 -0.554 3.588 -6.342 1.00 0.00 O ATOM 535 CB CYS A 33 -3.193 2.002 -5.742 1.00 0.00 C ATOM 536 SG CYS A 33 -4.339 0.696 -5.200 1.00 0.00 S ATOM 0 H CYS A 33 -1.391 2.463 -3.941 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.659 0.551 -6.178 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.285 2.853 -5.067 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.493 2.346 -6.732 1.00 0.00 H new ATOM 541 N ILE A 34 -0.725 2.030 -7.956 1.00 0.00 N ATOM 542 CA ILE A 34 0.010 2.816 -8.938 1.00 0.00 C ATOM 543 C ILE A 34 -0.741 2.886 -10.262 1.00 0.00 C ATOM 544 O ILE A 34 -1.961 2.725 -10.305 1.00 0.00 O ATOM 545 CB ILE A 34 1.410 2.228 -9.186 1.00 0.00 C ATOM 546 CG1 ILE A 34 1.469 0.781 -8.700 1.00 0.00 C ATOM 547 CG2 ILE A 34 2.470 3.071 -8.495 1.00 0.00 C ATOM 548 CD1 ILE A 34 0.317 -0.069 -9.191 1.00 0.00 C ATOM 0 H ILE A 34 -1.042 1.121 -8.293 1.00 0.00 H new ATOM 0 HA ILE A 34 0.110 3.821 -8.529 1.00 0.00 H new ATOM 0 HB ILE A 34 1.610 2.240 -10.257 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.407 0.333 -9.030 1.00 0.00 H new ATOM 0 HG13 ILE A 34 1.478 0.772 -7.610 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.454 2.641 -8.680 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.438 4.088 -8.886 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.278 3.089 -7.422 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.424 -1.084 -8.807 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.624 0.355 -8.839 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.320 -0.091 -10.281 1.00 0.00 H new