USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=5 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+ 179:sc= -4.03! (180deg=-4.1!) 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+ 165:sc=-0.000823 (180deg=-0.147) USER MOD Single : A 25 LYS NZ :NH3+ -134:sc= -0.566 (180deg=-1.58!) USER MOD Single : A 27 ASN : amide:sc= -1.65 X(o=-1.7,f=-1.6) USER MOD Single : A 31 HIS : no HD1:sc= -10.2! C(o=-10!,f=-6.3!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 32 N CYS A 3 -12.050 -2.668 -5.065 1.00 0.00 N ATOM 33 CA CYS A 3 -10.853 -2.096 -5.670 1.00 0.00 C ATOM 34 C CYS A 3 -9.940 -1.489 -4.613 1.00 0.00 C ATOM 35 O CYS A 3 -9.992 -1.852 -3.437 1.00 0.00 O ATOM 36 CB CYS A 3 -11.231 -1.007 -6.675 1.00 0.00 C ATOM 37 SG CYS A 3 -11.404 0.644 -5.924 1.00 0.00 S ATOM 0 HA CYS A 3 -10.326 -2.904 -6.178 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -10.472 -0.965 -7.456 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -12.170 -1.279 -7.157 1.00 0.00 H new ATOM 42 N VAL A 4 -9.115 -0.546 -5.052 1.00 0.00 N ATOM 43 CA VAL A 4 -8.189 0.152 -4.173 1.00 0.00 C ATOM 44 C VAL A 4 -7.838 1.509 -4.762 1.00 0.00 C ATOM 45 O VAL A 4 -7.419 1.607 -5.916 1.00 0.00 O ATOM 46 CB VAL A 4 -6.898 -0.647 -3.940 1.00 0.00 C ATOM 47 CG1 VAL A 4 -6.088 -0.031 -2.809 1.00 0.00 C ATOM 48 CG2 VAL A 4 -7.221 -2.100 -3.643 1.00 0.00 C ATOM 0 H VAL A 4 -9.070 -0.245 -6.026 1.00 0.00 H new ATOM 0 HA VAL A 4 -8.687 0.275 -3.211 1.00 0.00 H new ATOM 0 HB VAL A 4 -6.297 -0.610 -4.849 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -5.177 -0.609 -2.657 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -5.828 0.996 -3.065 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -6.679 -0.038 -1.893 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -6.296 -2.653 -3.480 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -7.841 -2.159 -2.749 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -7.759 -2.533 -4.487 1.00 0.00 H new ATOM 58 N LYS A 5 -8.025 2.550 -3.971 1.00 0.00 N ATOM 59 CA LYS A 5 -7.747 3.906 -4.417 1.00 0.00 C ATOM 60 C LYS A 5 -6.254 4.216 -4.357 1.00 0.00 C ATOM 61 O LYS A 5 -5.528 3.671 -3.524 1.00 0.00 O ATOM 62 CB LYS A 5 -8.515 4.910 -3.563 1.00 0.00 C ATOM 63 CG LYS A 5 -9.369 5.872 -4.371 1.00 0.00 C ATOM 64 CD LYS A 5 -8.964 7.317 -4.124 1.00 0.00 C ATOM 65 CE LYS A 5 -9.381 7.782 -2.739 1.00 0.00 C ATOM 66 NZ LYS A 5 -9.403 6.663 -1.757 1.00 0.00 N ATOM 0 H LYS A 5 -8.369 2.483 -3.013 1.00 0.00 H new ATOM 0 HA LYS A 5 -8.072 3.987 -5.454 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -9.154 4.367 -2.867 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.806 5.482 -2.965 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -9.273 5.642 -5.432 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -10.418 5.737 -4.109 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -7.884 7.417 -4.233 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -9.421 7.958 -4.878 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -8.693 8.554 -2.394 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -10.370 8.237 -2.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -9.676 7.027 -0.822 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -10.091 5.946 -2.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -8.458 6.234 -1.699 1.00 0.00 H new ATOM 80 N LYS A 6 -5.806 5.104 -5.239 1.00 0.00 N ATOM 81 CA LYS A 6 -4.403 5.496 -5.281 1.00 0.00 C ATOM 82 C LYS A 6 -3.986 6.129 -3.959 1.00 0.00 C ATOM 83 O LYS A 6 -4.762 6.852 -3.335 1.00 0.00 O ATOM 84 CB LYS A 6 -4.157 6.474 -6.432 1.00 0.00 C ATOM 85 CG LYS A 6 -2.826 7.203 -6.337 1.00 0.00 C ATOM 86 CD LYS A 6 -1.865 6.750 -7.425 1.00 0.00 C ATOM 87 CE LYS A 6 -0.761 7.768 -7.652 1.00 0.00 C ATOM 88 NZ LYS A 6 -0.309 7.792 -9.072 1.00 0.00 N ATOM 0 H LYS A 6 -6.394 5.565 -5.933 1.00 0.00 H new ATOM 0 HA LYS A 6 -3.802 4.602 -5.445 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -4.197 5.929 -7.375 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -4.963 7.208 -6.453 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -2.991 8.277 -6.420 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.380 7.024 -5.358 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -1.426 5.791 -7.148 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -2.413 6.593 -8.354 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -1.117 8.758 -7.368 1.00 0.00 H new ATOM 0 HE3 LYS A 6 0.085 7.536 -7.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 0.445 8.500 -9.184 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 0.054 6.854 -9.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -1.110 8.039 -9.687 1.00 0.00 H new ATOM 102 N ASP A 7 -2.760 5.848 -3.535 1.00 0.00 N ATOM 103 CA ASP A 7 -2.247 6.383 -2.281 1.00 0.00 C ATOM 104 C ASP A 7 -2.540 5.422 -1.136 1.00 0.00 C ATOM 105 O ASP A 7 -1.944 5.516 -0.063 1.00 0.00 O ATOM 106 CB ASP A 7 -2.867 7.752 -1.990 1.00 0.00 C ATOM 107 CG ASP A 7 -2.226 8.435 -0.799 1.00 0.00 C ATOM 108 OD1 ASP A 7 -0.996 8.648 -0.827 1.00 0.00 O ATOM 109 OD2 ASP A 7 -2.955 8.762 0.162 1.00 0.00 O ATOM 0 H ASP A 7 -2.104 5.253 -4.041 1.00 0.00 H new ATOM 0 HA ASP A 7 -1.167 6.501 -2.373 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -2.765 8.388 -2.869 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -3.935 7.633 -1.806 1.00 0.00 H new ATOM 114 N GLU A 8 -3.458 4.492 -1.378 1.00 0.00 N ATOM 115 CA GLU A 8 -3.827 3.505 -0.372 1.00 0.00 C ATOM 116 C GLU A 8 -2.939 2.272 -0.489 1.00 0.00 C ATOM 117 O GLU A 8 -2.536 1.889 -1.586 1.00 0.00 O ATOM 118 CB GLU A 8 -5.297 3.110 -0.525 1.00 0.00 C ATOM 119 CG GLU A 8 -6.250 4.008 0.246 1.00 0.00 C ATOM 120 CD GLU A 8 -6.983 3.271 1.350 1.00 0.00 C ATOM 121 OE1 GLU A 8 -6.406 2.314 1.908 1.00 0.00 O ATOM 122 OE2 GLU A 8 -8.133 3.649 1.654 1.00 0.00 O ATOM 0 H GLU A 8 -3.959 4.402 -2.262 1.00 0.00 H new ATOM 0 HA GLU A 8 -3.685 3.948 0.614 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -5.563 3.134 -1.582 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -5.426 2.082 -0.187 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -5.691 4.838 0.678 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -6.977 4.437 -0.444 1.00 0.00 H new ATOM 129 N LEU A 9 -2.630 1.660 0.647 1.00 0.00 N ATOM 130 CA LEU A 9 -1.782 0.481 0.671 1.00 0.00 C ATOM 131 C LEU A 9 -2.407 -0.672 -0.108 1.00 0.00 C ATOM 132 O LEU A 9 -3.437 -0.511 -0.761 1.00 0.00 O ATOM 133 CB LEU A 9 -1.528 0.061 2.115 1.00 0.00 C ATOM 134 CG LEU A 9 -0.566 0.962 2.892 1.00 0.00 C ATOM 135 CD1 LEU A 9 0.789 0.291 3.046 1.00 0.00 C ATOM 136 CD2 LEU A 9 -0.420 2.314 2.207 1.00 0.00 C ATOM 0 H LEU A 9 -2.956 1.963 1.565 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.836 0.732 0.191 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.482 0.033 2.642 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.133 -0.955 2.118 1.00 0.00 H new ATOM 0 HG LEU A 9 -0.982 1.127 3.886 1.00 0.00 H new ATOM 0 HD11 LEU A 9 1.459 0.947 3.601 1.00 0.00 H new ATOM 0 HD12 LEU A 9 0.671 -0.648 3.587 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.210 0.092 2.061 1.00 0.00 H new ATOM 0 HD21 LEU A 9 0.268 2.938 2.777 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.031 2.171 1.199 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.393 2.802 2.154 1.00 0.00 H new ATOM 148 N CYS A 10 -1.765 -1.832 -0.040 1.00 0.00 N ATOM 149 CA CYS A 10 -2.241 -3.019 -0.740 1.00 0.00 C ATOM 150 C CYS A 10 -1.135 -4.058 -0.838 1.00 0.00 C ATOM 151 O CYS A 10 -0.003 -3.816 -0.419 1.00 0.00 O ATOM 152 CB CYS A 10 -2.716 -2.653 -2.143 1.00 0.00 C ATOM 153 SG CYS A 10 -4.062 -3.707 -2.771 1.00 0.00 S ATOM 0 H CYS A 10 -0.909 -1.976 0.496 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.075 -3.435 -0.174 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.051 -1.616 -2.142 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.871 -2.714 -2.829 1.00 0.00 H new ATOM 158 N ILE A 11 -1.465 -5.214 -1.399 1.00 0.00 N ATOM 159 CA ILE A 11 -0.495 -6.279 -1.554 1.00 0.00 C ATOM 160 C ILE A 11 -0.585 -6.907 -2.941 1.00 0.00 C ATOM 161 O ILE A 11 -1.609 -7.485 -3.306 1.00 0.00 O ATOM 162 CB ILE A 11 -0.699 -7.372 -0.492 1.00 0.00 C ATOM 163 CG1 ILE A 11 -1.444 -6.806 0.718 1.00 0.00 C ATOM 164 CG2 ILE A 11 0.638 -7.961 -0.070 1.00 0.00 C ATOM 165 CD1 ILE A 11 -1.976 -7.872 1.650 1.00 0.00 C ATOM 0 H ILE A 11 -2.396 -5.434 -1.752 1.00 0.00 H new ATOM 0 HA ILE A 11 0.492 -5.835 -1.426 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.302 -8.169 -0.926 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -0.774 -6.150 1.274 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.274 -6.192 0.369 1.00 0.00 H new ATOM 0 HG21 ILE A 11 0.474 -8.733 0.682 1.00 0.00 H new ATOM 0 HG22 ILE A 11 1.133 -8.398 -0.937 1.00 0.00 H new ATOM 0 HG23 ILE A 11 1.266 -7.175 0.348 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -2.493 -7.400 2.486 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -2.671 -8.514 1.109 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -1.148 -8.471 2.028 1.00 0.00 H new ATOM 177 N PRO A 12 0.492 -6.802 -3.733 1.00 0.00 N ATOM 178 CA PRO A 12 0.538 -7.362 -5.086 1.00 0.00 C ATOM 179 C PRO A 12 0.473 -8.885 -5.081 1.00 0.00 C ATOM 180 O PRO A 12 0.900 -9.541 -6.032 1.00 0.00 O ATOM 181 CB PRO A 12 1.886 -6.883 -5.632 1.00 0.00 C ATOM 182 CG PRO A 12 2.710 -6.603 -4.423 1.00 0.00 C ATOM 183 CD PRO A 12 1.750 -6.130 -3.368 1.00 0.00 C ATOM 0 HA PRO A 12 -0.313 -7.041 -5.688 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.351 -7.643 -6.260 1.00 0.00 H new ATOM 0 HB3 PRO A 12 1.769 -5.990 -6.246 1.00 0.00 H new ATOM 0 HG2 PRO A 12 3.239 -7.498 -4.096 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.465 -5.845 -4.632 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.081 -6.410 -2.368 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.644 -5.045 -3.377 1.00 0.00 H new ATOM 191 N TYR A 13 -0.067 -9.438 -4.001 1.00 0.00 N ATOM 192 CA TYR A 13 -0.197 -10.883 -3.859 1.00 0.00 C ATOM 193 C TYR A 13 -1.391 -11.229 -2.977 1.00 0.00 C ATOM 194 O TYR A 13 -1.369 -12.217 -2.245 1.00 0.00 O ATOM 195 CB TYR A 13 1.080 -11.476 -3.261 1.00 0.00 C ATOM 196 CG TYR A 13 2.349 -10.964 -3.906 1.00 0.00 C ATOM 197 CD1 TYR A 13 2.923 -9.766 -3.499 1.00 0.00 C ATOM 198 CD2 TYR A 13 2.974 -11.681 -4.919 1.00 0.00 C ATOM 199 CE1 TYR A 13 4.083 -9.296 -4.084 1.00 0.00 C ATOM 200 CE2 TYR A 13 4.135 -11.217 -5.509 1.00 0.00 C ATOM 201 CZ TYR A 13 4.685 -10.025 -5.089 1.00 0.00 C ATOM 202 OH TYR A 13 5.840 -9.560 -5.673 1.00 0.00 O ATOM 0 H TYR A 13 -0.423 -8.905 -3.208 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.357 -11.310 -4.849 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.109 -11.252 -2.195 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.046 -12.561 -3.358 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.455 -9.193 -2.712 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.546 -12.615 -5.251 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.516 -8.363 -3.756 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.609 -11.786 -6.295 1.00 0.00 H new ATOM 0 HH TYR A 13 6.135 -10.191 -6.362 1.00 0.00 H new ATOM 212 N TYR A 14 -2.430 -10.403 -3.049 1.00 0.00 N ATOM 213 CA TYR A 14 -3.631 -10.618 -2.251 1.00 0.00 C ATOM 214 C TYR A 14 -4.808 -9.822 -2.803 1.00 0.00 C ATOM 215 O TYR A 14 -5.826 -10.391 -3.199 1.00 0.00 O ATOM 216 CB TYR A 14 -3.376 -10.214 -0.798 1.00 0.00 C ATOM 217 CG TYR A 14 -3.317 -11.381 0.158 1.00 0.00 C ATOM 218 CD1 TYR A 14 -4.476 -11.900 0.720 1.00 0.00 C ATOM 219 CD2 TYR A 14 -2.104 -11.961 0.502 1.00 0.00 C ATOM 220 CE1 TYR A 14 -4.427 -12.966 1.598 1.00 0.00 C ATOM 221 CE2 TYR A 14 -2.046 -13.026 1.379 1.00 0.00 C ATOM 222 CZ TYR A 14 -3.210 -13.526 1.924 1.00 0.00 C ATOM 223 OH TYR A 14 -3.155 -14.587 2.798 1.00 0.00 O ATOM 0 H TYR A 14 -2.464 -9.580 -3.651 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.879 -11.678 -2.297 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.437 -9.664 -0.743 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -4.164 -9.533 -0.477 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -5.431 -11.464 0.467 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -1.190 -11.573 0.077 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -5.337 -13.358 2.027 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -1.094 -13.465 1.637 1.00 0.00 H new ATOM 0 HH TYR A 14 -2.222 -14.863 2.919 1.00 0.00 H new ATOM 233 N LEU A 15 -4.665 -8.501 -2.815 1.00 0.00 N ATOM 234 CA LEU A 15 -5.719 -7.623 -3.305 1.00 0.00 C ATOM 235 C LEU A 15 -5.284 -6.886 -4.568 1.00 0.00 C ATOM 236 O LEU A 15 -4.131 -6.979 -4.988 1.00 0.00 O ATOM 237 CB LEU A 15 -6.103 -6.616 -2.220 1.00 0.00 C ATOM 238 CG LEU A 15 -5.677 -7.003 -0.807 1.00 0.00 C ATOM 239 CD1 LEU A 15 -4.254 -6.542 -0.533 1.00 0.00 C ATOM 240 CD2 LEU A 15 -6.638 -6.421 0.219 1.00 0.00 C ATOM 0 H LEU A 15 -3.829 -8.016 -2.491 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.584 -8.238 -3.554 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -5.660 -5.651 -2.466 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -7.185 -6.483 -2.234 1.00 0.00 H new ATOM 0 HG LEU A 15 -5.706 -8.089 -0.724 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -3.968 -6.827 0.479 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -3.576 -7.010 -1.247 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -4.197 -5.458 -0.635 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -6.318 -6.708 1.221 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.644 -5.334 0.137 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -7.642 -6.804 0.035 1.00 0.00 H new ATOM 252 N ASP A 16 -6.217 -6.152 -5.163 1.00 0.00 N ATOM 253 CA ASP A 16 -5.939 -5.391 -6.376 1.00 0.00 C ATOM 254 C ASP A 16 -6.547 -3.995 -6.285 1.00 0.00 C ATOM 255 O ASP A 16 -7.454 -3.755 -5.489 1.00 0.00 O ATOM 256 CB ASP A 16 -6.490 -6.122 -7.601 1.00 0.00 C ATOM 257 CG ASP A 16 -7.816 -6.804 -7.321 1.00 0.00 C ATOM 258 OD1 ASP A 16 -8.573 -6.302 -6.465 1.00 0.00 O ATOM 259 OD2 ASP A 16 -8.097 -7.840 -7.961 1.00 0.00 O ATOM 0 H ASP A 16 -7.175 -6.067 -4.824 1.00 0.00 H new ATOM 0 HA ASP A 16 -4.858 -5.295 -6.479 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -6.616 -5.412 -8.418 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -5.765 -6.865 -7.933 1.00 0.00 H new ATOM 264 N CYS A 17 -6.040 -3.075 -7.100 1.00 0.00 N ATOM 265 CA CYS A 17 -6.532 -1.708 -7.104 1.00 0.00 C ATOM 266 C CYS A 17 -7.680 -1.538 -8.091 1.00 0.00 C ATOM 267 O CYS A 17 -7.968 -2.433 -8.886 1.00 0.00 O ATOM 268 CB CYS A 17 -5.396 -0.751 -7.453 1.00 0.00 C ATOM 269 SG CYS A 17 -3.956 -0.886 -6.352 1.00 0.00 S ATOM 0 H CYS A 17 -5.288 -3.255 -7.765 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.908 -1.477 -6.107 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -5.077 -0.940 -8.478 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.772 0.272 -7.420 1.00 0.00 H new ATOM 274 N CYS A 18 -8.334 -0.383 -8.032 1.00 0.00 N ATOM 275 CA CYS A 18 -9.454 -0.095 -8.916 1.00 0.00 C ATOM 276 C CYS A 18 -9.005 -0.086 -10.374 1.00 0.00 C ATOM 277 O CYS A 18 -9.130 -1.088 -11.079 1.00 0.00 O ATOM 278 CB CYS A 18 -10.083 1.250 -8.558 1.00 0.00 C ATOM 279 SG CYS A 18 -9.922 1.708 -6.805 1.00 0.00 S ATOM 0 H CYS A 18 -8.107 0.368 -7.381 1.00 0.00 H new ATOM 0 HA CYS A 18 -10.198 -0.881 -8.786 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -9.623 2.027 -9.168 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -11.141 1.224 -8.819 1.00 0.00 H new ATOM 284 N GLU A 19 -8.485 1.052 -10.819 1.00 0.00 N ATOM 285 CA GLU A 19 -8.019 1.195 -12.192 1.00 0.00 C ATOM 286 C GLU A 19 -7.824 2.664 -12.551 1.00 0.00 C ATOM 287 O GLU A 19 -8.596 3.525 -12.127 1.00 0.00 O ATOM 288 CB GLU A 19 -9.016 0.551 -13.156 1.00 0.00 C ATOM 289 CG GLU A 19 -8.857 1.011 -14.596 1.00 0.00 C ATOM 290 CD GLU A 19 -10.100 1.692 -15.132 1.00 0.00 C ATOM 291 OE1 GLU A 19 -10.975 2.057 -14.318 1.00 0.00 O ATOM 292 OE2 GLU A 19 -10.201 1.860 -16.366 1.00 0.00 O ATOM 0 H GLU A 19 -8.376 1.890 -10.248 1.00 0.00 H new ATOM 0 HA GLU A 19 -7.057 0.689 -12.279 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -8.900 -0.532 -13.115 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -10.029 0.776 -12.822 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -8.014 1.698 -14.663 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -8.619 0.152 -15.223 1.00 0.00 H new ATOM 299 N PRO A 20 -6.783 2.967 -13.338 1.00 0.00 N ATOM 300 CA PRO A 20 -5.855 1.963 -13.851 1.00 0.00 C ATOM 301 C PRO A 20 -4.718 1.667 -12.877 1.00 0.00 C ATOM 302 O PRO A 20 -3.662 1.177 -13.272 1.00 0.00 O ATOM 303 CB PRO A 20 -5.318 2.631 -15.113 1.00 0.00 C ATOM 304 CG PRO A 20 -5.317 4.090 -14.797 1.00 0.00 C ATOM 305 CD PRO A 20 -6.427 4.322 -13.796 1.00 0.00 C ATOM 0 HA PRO A 20 -6.333 0.998 -14.019 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -4.315 2.277 -15.353 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -5.948 2.413 -15.975 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -4.355 4.396 -14.385 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.480 4.681 -15.698 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -6.094 4.948 -12.968 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -7.279 4.825 -14.254 1.00 0.00 H new ATOM 313 N LEU A 21 -4.943 1.971 -11.603 1.00 0.00 N ATOM 314 CA LEU A 21 -3.936 1.739 -10.574 1.00 0.00 C ATOM 315 C LEU A 21 -3.555 0.264 -10.503 1.00 0.00 C ATOM 316 O LEU A 21 -4.196 -0.584 -11.127 1.00 0.00 O ATOM 317 CB LEU A 21 -4.448 2.211 -9.211 1.00 0.00 C ATOM 318 CG LEU A 21 -4.945 3.658 -9.174 1.00 0.00 C ATOM 319 CD1 LEU A 21 -5.885 3.870 -7.998 1.00 0.00 C ATOM 320 CD2 LEU A 21 -3.771 4.622 -9.102 1.00 0.00 C ATOM 0 H LEU A 21 -5.813 2.378 -11.259 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.047 2.312 -10.839 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -5.260 1.555 -8.898 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -3.647 2.099 -8.480 1.00 0.00 H new ATOM 0 HG LEU A 21 -5.497 3.857 -10.093 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -6.228 4.905 -7.988 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -6.743 3.204 -8.093 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.359 3.653 -7.068 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.142 5.646 -9.076 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -3.192 4.423 -8.200 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.136 4.488 -9.978 1.00 0.00 H new ATOM 332 N GLU A 22 -2.507 -0.036 -9.742 1.00 0.00 N ATOM 333 CA GLU A 22 -2.041 -1.410 -9.593 1.00 0.00 C ATOM 334 C GLU A 22 -1.735 -1.728 -8.132 1.00 0.00 C ATOM 335 O GLU A 22 -0.825 -1.150 -7.538 1.00 0.00 O ATOM 336 CB GLU A 22 -0.795 -1.644 -10.447 1.00 0.00 C ATOM 337 CG GLU A 22 -0.850 -2.924 -11.264 1.00 0.00 C ATOM 338 CD GLU A 22 -0.348 -2.735 -12.682 1.00 0.00 C ATOM 339 OE1 GLU A 22 0.881 -2.609 -12.866 1.00 0.00 O ATOM 340 OE2 GLU A 22 -1.185 -2.710 -13.609 1.00 0.00 O ATOM 0 H GLU A 22 -1.965 0.653 -9.220 1.00 0.00 H new ATOM 0 HA GLU A 22 -2.837 -2.074 -9.932 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.662 -0.798 -11.121 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.080 -1.674 -9.798 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -0.253 -3.691 -10.771 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.877 -3.288 -11.292 1.00 0.00 H new ATOM 347 N CYS A 23 -2.500 -2.654 -7.563 1.00 0.00 N ATOM 348 CA CYS A 23 -2.311 -3.057 -6.174 1.00 0.00 C ATOM 349 C CYS A 23 -0.978 -3.774 -5.997 1.00 0.00 C ATOM 350 O CYS A 23 -0.931 -5.000 -5.891 1.00 0.00 O ATOM 351 CB CYS A 23 -3.460 -3.966 -5.730 1.00 0.00 C ATOM 352 SG CYS A 23 -3.151 -4.858 -4.172 1.00 0.00 S ATOM 0 H CYS A 23 -3.258 -3.140 -8.043 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.305 -2.161 -5.553 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -4.362 -3.364 -5.618 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.658 -4.693 -6.518 1.00 0.00 H new ATOM 357 N LYS A 24 0.106 -3.004 -5.974 1.00 0.00 N ATOM 358 CA LYS A 24 1.440 -3.573 -5.816 1.00 0.00 C ATOM 359 C LYS A 24 2.383 -2.596 -5.124 1.00 0.00 C ATOM 360 O LYS A 24 1.947 -1.628 -4.500 1.00 0.00 O ATOM 361 CB LYS A 24 2.010 -3.968 -7.181 1.00 0.00 C ATOM 362 CG LYS A 24 1.711 -2.961 -8.279 1.00 0.00 C ATOM 363 CD LYS A 24 2.818 -1.926 -8.403 1.00 0.00 C ATOM 364 CE LYS A 24 4.029 -2.489 -9.129 1.00 0.00 C ATOM 365 NZ LYS A 24 3.766 -2.679 -10.582 1.00 0.00 N ATOM 0 H LYS A 24 0.087 -1.988 -6.062 1.00 0.00 H new ATOM 0 HA LYS A 24 1.352 -4.461 -5.189 1.00 0.00 H new ATOM 0 HB2 LYS A 24 3.090 -4.088 -7.094 1.00 0.00 H new ATOM 0 HB3 LYS A 24 1.604 -4.938 -7.468 1.00 0.00 H new ATOM 0 HG2 LYS A 24 1.591 -3.482 -9.229 1.00 0.00 H new ATOM 0 HG3 LYS A 24 0.766 -2.461 -8.068 1.00 0.00 H new ATOM 0 HD2 LYS A 24 2.444 -1.054 -8.940 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.113 -1.587 -7.410 1.00 0.00 H new ATOM 0 HE2 LYS A 24 4.876 -1.816 -8.998 1.00 0.00 H new ATOM 0 HE3 LYS A 24 4.309 -3.443 -8.683 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 4.667 -2.817 -11.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 3.162 -3.515 -10.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 3.285 -1.838 -10.961 1.00 0.00 H new ATOM 379 N LYS A 25 3.680 -2.859 -5.240 1.00 0.00 N ATOM 380 CA LYS A 25 4.697 -2.011 -4.630 1.00 0.00 C ATOM 381 C LYS A 25 4.732 -0.635 -5.284 1.00 0.00 C ATOM 382 O LYS A 25 4.862 -0.516 -6.501 1.00 0.00 O ATOM 383 CB LYS A 25 6.072 -2.672 -4.743 1.00 0.00 C ATOM 384 CG LYS A 25 7.175 -1.911 -4.027 1.00 0.00 C ATOM 385 CD LYS A 25 8.552 -2.368 -4.479 1.00 0.00 C ATOM 386 CE LYS A 25 9.084 -3.487 -3.598 1.00 0.00 C ATOM 387 NZ LYS A 25 10.540 -3.718 -3.813 1.00 0.00 N ATOM 0 H LYS A 25 4.053 -3.657 -5.754 1.00 0.00 H new ATOM 0 HA LYS A 25 4.441 -1.885 -3.578 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.015 -3.681 -4.335 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.334 -2.768 -5.797 1.00 0.00 H new ATOM 0 HG2 LYS A 25 7.064 -0.843 -4.217 1.00 0.00 H new ATOM 0 HG3 LYS A 25 7.078 -2.055 -2.951 1.00 0.00 H new ATOM 0 HD2 LYS A 25 8.502 -2.710 -5.513 1.00 0.00 H new ATOM 0 HD3 LYS A 25 9.242 -1.525 -4.455 1.00 0.00 H new ATOM 0 HE2 LYS A 25 8.906 -3.241 -2.551 1.00 0.00 H new ATOM 0 HE3 LYS A 25 8.536 -4.406 -3.807 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 10.720 -4.738 -3.904 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 10.844 -3.234 -4.682 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 11.074 -3.343 -3.003 1.00 0.00 H new ATOM 401 N VAL A 26 4.624 0.402 -4.461 1.00 0.00 N ATOM 402 CA VAL A 26 4.652 1.771 -4.950 1.00 0.00 C ATOM 403 C VAL A 26 6.084 2.287 -4.990 1.00 0.00 C ATOM 404 O VAL A 26 6.402 3.222 -5.724 1.00 0.00 O ATOM 405 CB VAL A 26 3.811 2.699 -4.056 1.00 0.00 C ATOM 406 CG1 VAL A 26 3.183 3.808 -4.881 1.00 0.00 C ATOM 407 CG2 VAL A 26 2.747 1.905 -3.315 1.00 0.00 C ATOM 0 H VAL A 26 4.516 0.318 -3.450 1.00 0.00 H new ATOM 0 HA VAL A 26 4.230 1.771 -5.955 1.00 0.00 H new ATOM 0 HB VAL A 26 4.469 3.157 -3.317 1.00 0.00 H new ATOM 0 HG11 VAL A 26 2.592 4.454 -4.232 1.00 0.00 H new ATOM 0 HG12 VAL A 26 3.967 4.394 -5.360 1.00 0.00 H new ATOM 0 HG13 VAL A 26 2.538 3.373 -5.644 1.00 0.00 H new ATOM 0 HG21 VAL A 26 2.162 2.578 -2.688 1.00 0.00 H new ATOM 0 HG22 VAL A 26 2.090 1.417 -4.035 1.00 0.00 H new ATOM 0 HG23 VAL A 26 3.225 1.150 -2.690 1.00 0.00 H new ATOM 417 N ASN A 27 6.942 1.660 -4.195 1.00 0.00 N ATOM 418 CA ASN A 27 8.343 2.038 -4.126 1.00 0.00 C ATOM 419 C ASN A 27 9.230 0.808 -3.976 1.00 0.00 C ATOM 420 O ASN A 27 9.543 0.129 -4.955 1.00 0.00 O ATOM 421 CB ASN A 27 8.573 2.981 -2.955 1.00 0.00 C ATOM 422 CG ASN A 27 7.300 3.668 -2.504 1.00 0.00 C ATOM 423 OD1 ASN A 27 6.723 4.473 -3.236 1.00 0.00 O ATOM 424 ND2 ASN A 27 6.856 3.355 -1.293 1.00 0.00 N ATOM 0 H ASN A 27 6.687 0.882 -3.586 1.00 0.00 H new ATOM 0 HA ASN A 27 8.605 2.544 -5.055 1.00 0.00 H new ATOM 0 HB2 ASN A 27 8.996 2.422 -2.120 1.00 0.00 H new ATOM 0 HB3 ASN A 27 9.308 3.735 -3.238 1.00 0.00 H new ATOM 0 HD21 ASN A 27 6.004 3.787 -0.935 1.00 0.00 H new ATOM 0 HD22 ASN A 27 7.366 2.682 -0.721 1.00 0.00 H new ATOM 431 N TRP A 28 9.628 0.530 -2.741 1.00 0.00 N ATOM 432 CA TRP A 28 10.477 -0.617 -2.449 1.00 0.00 C ATOM 433 C TRP A 28 10.143 -1.205 -1.084 1.00 0.00 C ATOM 434 O TRP A 28 10.515 -2.338 -0.777 1.00 0.00 O ATOM 435 CB TRP A 28 11.950 -0.208 -2.483 1.00 0.00 C ATOM 436 CG TRP A 28 12.469 0.216 -1.143 1.00 0.00 C ATOM 437 CD1 TRP A 28 11.773 0.863 -0.163 1.00 0.00 C ATOM 438 CD2 TRP A 28 13.793 0.021 -0.633 1.00 0.00 C ATOM 439 NE1 TRP A 28 12.582 1.083 0.925 1.00 0.00 N ATOM 440 CE2 TRP A 28 13.828 0.576 0.660 1.00 0.00 C ATOM 441 CE3 TRP A 28 14.952 -0.567 -1.145 1.00 0.00 C ATOM 442 CZ2 TRP A 28 14.977 0.558 1.447 1.00 0.00 C ATOM 443 CZ3 TRP A 28 16.091 -0.584 -0.363 1.00 0.00 C ATOM 444 CH2 TRP A 28 16.097 -0.025 0.921 1.00 0.00 C ATOM 0 H TRP A 28 9.375 1.085 -1.924 1.00 0.00 H new ATOM 0 HA TRP A 28 10.295 -1.374 -3.211 1.00 0.00 H new ATOM 0 HB2 TRP A 28 12.546 -1.044 -2.850 1.00 0.00 H new ATOM 0 HB3 TRP A 28 12.078 0.610 -3.192 1.00 0.00 H new ATOM 0 HD1 TRP A 28 10.737 1.159 -0.233 1.00 0.00 H new ATOM 0 HE1 TRP A 28 12.302 1.548 1.789 1.00 0.00 H new ATOM 0 HE3 TRP A 28 14.958 -1.000 -2.134 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 14.983 0.989 2.437 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 16.993 -1.036 -0.749 1.00 0.00 H new ATOM 0 HH2 TRP A 28 17.004 -0.055 1.507 1.00 0.00 H new ATOM 455 N TRP A 29 9.446 -0.426 -0.262 1.00 0.00 N ATOM 456 CA TRP A 29 9.073 -0.868 1.075 1.00 0.00 C ATOM 457 C TRP A 29 7.579 -0.688 1.324 1.00 0.00 C ATOM 458 O TRP A 29 6.962 -1.476 2.041 1.00 0.00 O ATOM 459 CB TRP A 29 9.869 -0.091 2.125 1.00 0.00 C ATOM 460 CG TRP A 29 9.137 1.103 2.656 1.00 0.00 C ATOM 461 CD1 TRP A 29 8.083 1.096 3.523 1.00 0.00 C ATOM 462 CD2 TRP A 29 9.399 2.478 2.351 1.00 0.00 C ATOM 463 NE1 TRP A 29 7.674 2.383 3.779 1.00 0.00 N ATOM 464 CE2 TRP A 29 8.467 3.249 3.071 1.00 0.00 C ATOM 465 CE3 TRP A 29 10.333 3.132 1.541 1.00 0.00 C ATOM 466 CZ2 TRP A 29 8.442 4.640 3.004 1.00 0.00 C ATOM 467 CZ3 TRP A 29 10.306 4.513 1.477 1.00 0.00 C ATOM 468 CH2 TRP A 29 9.366 5.254 2.204 1.00 0.00 C ATOM 0 H TRP A 29 9.129 0.514 -0.499 1.00 0.00 H new ATOM 0 HA TRP A 29 9.305 -1.930 1.153 1.00 0.00 H new ATOM 0 HB2 TRP A 29 10.113 -0.757 2.953 1.00 0.00 H new ATOM 0 HB3 TRP A 29 10.813 0.234 1.688 1.00 0.00 H new ATOM 0 HD1 TRP A 29 7.636 0.209 3.946 1.00 0.00 H new ATOM 0 HE1 TRP A 29 6.906 2.650 4.395 1.00 0.00 H new ATOM 0 HE3 TRP A 29 11.061 2.569 0.976 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 7.718 5.214 3.564 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 11.023 5.029 0.855 1.00 0.00 H new ATOM 0 HH2 TRP A 29 9.371 6.332 2.132 1.00 0.00 H new ATOM 479 N ASP A 30 7.004 0.357 0.738 1.00 0.00 N ATOM 480 CA ASP A 30 5.582 0.638 0.909 1.00 0.00 C ATOM 481 C ASP A 30 4.769 0.116 -0.269 1.00 0.00 C ATOM 482 O ASP A 30 4.891 0.612 -1.389 1.00 0.00 O ATOM 483 CB ASP A 30 5.354 2.141 1.073 1.00 0.00 C ATOM 484 CG ASP A 30 4.424 2.461 2.228 1.00 0.00 C ATOM 485 OD1 ASP A 30 4.817 2.222 3.389 1.00 0.00 O ATOM 486 OD2 ASP A 30 3.304 2.951 1.971 1.00 0.00 O ATOM 0 H ASP A 30 7.498 1.022 0.142 1.00 0.00 H new ATOM 0 HA ASP A 30 5.247 0.123 1.809 1.00 0.00 H new ATOM 0 HB2 ASP A 30 6.312 2.636 1.233 1.00 0.00 H new ATOM 0 HB3 ASP A 30 4.937 2.545 0.151 1.00 0.00 H new ATOM 491 N HIS A 31 3.933 -0.882 -0.005 1.00 0.00 N ATOM 492 CA HIS A 31 3.091 -1.468 -1.037 1.00 0.00 C ATOM 493 C HIS A 31 1.705 -0.832 -1.019 1.00 0.00 C ATOM 494 O HIS A 31 0.977 -0.939 -0.034 1.00 0.00 O ATOM 495 CB HIS A 31 2.975 -2.977 -0.827 1.00 0.00 C ATOM 496 CG HIS A 31 4.062 -3.760 -1.493 1.00 0.00 C ATOM 497 ND1 HIS A 31 5.329 -3.892 -0.964 1.00 0.00 N ATOM 498 CD2 HIS A 31 4.066 -4.459 -2.652 1.00 0.00 C ATOM 499 CE1 HIS A 31 6.065 -4.637 -1.770 1.00 0.00 C ATOM 500 NE2 HIS A 31 5.321 -4.994 -2.800 1.00 0.00 N ATOM 0 H HIS A 31 3.821 -1.302 0.918 1.00 0.00 H new ATOM 0 HA HIS A 31 3.550 -1.278 -2.007 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.989 -3.189 0.242 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.011 -3.315 -1.206 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.236 -4.574 -3.333 1.00 0.00 H new ATOM 0 HE1 HIS A 31 7.099 -4.907 -1.613 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.629 -5.574 -3.580 1.00 0.00 H new ATOM 509 N LYS A 32 1.348 -0.167 -2.112 1.00 0.00 N ATOM 510 CA LYS A 32 0.053 0.487 -2.219 1.00 0.00 C ATOM 511 C LYS A 32 -0.494 0.378 -3.639 1.00 0.00 C ATOM 512 O LYS A 32 -0.279 -0.620 -4.331 1.00 0.00 O ATOM 513 CB LYS A 32 0.167 1.960 -1.822 1.00 0.00 C ATOM 514 CG LYS A 32 1.148 2.213 -0.689 1.00 0.00 C ATOM 515 CD LYS A 32 1.087 3.655 -0.214 1.00 0.00 C ATOM 516 CE LYS A 32 2.208 4.488 -0.815 1.00 0.00 C ATOM 517 NZ LYS A 32 2.474 5.719 -0.022 1.00 0.00 N ATOM 0 H LYS A 32 1.940 -0.068 -2.937 1.00 0.00 H new ATOM 0 HA LYS A 32 -0.636 -0.015 -1.540 1.00 0.00 H new ATOM 0 HB2 LYS A 32 0.474 2.539 -2.693 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.817 2.325 -1.527 1.00 0.00 H new ATOM 0 HG2 LYS A 32 0.926 1.545 0.143 1.00 0.00 H new ATOM 0 HG3 LYS A 32 2.159 1.981 -1.023 1.00 0.00 H new ATOM 0 HD2 LYS A 32 0.124 4.088 -0.486 1.00 0.00 H new ATOM 0 HD3 LYS A 32 1.154 3.684 0.874 1.00 0.00 H new ATOM 0 HE2 LYS A 32 3.117 3.888 -0.869 1.00 0.00 H new ATOM 0 HE3 LYS A 32 1.947 4.764 -1.837 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 3.245 6.258 -0.466 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 1.615 6.305 0.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 2.748 5.456 0.946 1.00 0.00 H new ATOM 531 N CYS A 33 -1.206 1.415 -4.058 1.00 0.00 N ATOM 532 CA CYS A 33 -1.798 1.458 -5.382 1.00 0.00 C ATOM 533 C CYS A 33 -1.071 2.459 -6.273 1.00 0.00 C ATOM 534 O CYS A 33 -0.933 3.630 -5.922 1.00 0.00 O ATOM 535 CB CYS A 33 -3.268 1.842 -5.261 1.00 0.00 C ATOM 536 SG CYS A 33 -4.368 0.444 -4.883 1.00 0.00 S ATOM 0 H CYS A 33 -1.387 2.244 -3.492 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.709 0.472 -5.839 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.373 2.595 -4.480 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.591 2.303 -6.194 1.00 0.00 H new ATOM 541 N ILE A 34 -0.604 1.991 -7.425 1.00 0.00 N ATOM 542 CA ILE A 34 0.109 2.847 -8.359 1.00 0.00 C ATOM 543 C ILE A 34 -0.684 3.038 -9.648 1.00 0.00 C ATOM 544 O ILE A 34 -1.894 2.818 -9.682 1.00 0.00 O ATOM 545 CB ILE A 34 1.491 2.266 -8.701 1.00 0.00 C ATOM 546 CG1 ILE A 34 1.474 0.742 -8.566 1.00 0.00 C ATOM 547 CG2 ILE A 34 2.556 2.873 -7.800 1.00 0.00 C ATOM 548 CD1 ILE A 34 1.300 0.262 -7.143 1.00 0.00 C ATOM 0 H ILE A 34 -0.707 1.024 -7.732 1.00 0.00 H new ATOM 0 HA ILE A 34 0.237 3.813 -7.871 1.00 0.00 H new ATOM 0 HB ILE A 34 1.731 2.517 -9.734 1.00 0.00 H new ATOM 0 HG12 ILE A 34 0.666 0.341 -9.177 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.405 0.340 -8.965 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.529 2.453 -8.053 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.579 3.954 -7.941 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.323 2.648 -6.759 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.297 -0.828 -7.124 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.122 0.633 -6.531 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.355 0.634 -6.747 1.00 0.00 H new