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 Set 1.1: A 27 ASN :FLIP amide:sc= -5.56! C(o=-8.1!,f=-5.6!) USER MOD Set 1.2: A 32 LYS NZ :NH3+ -149:sc= -0.0737 (180deg=-1.01) USER MOD Single : A 5 LYS NZ :NH3+ -154:sc= -0.792! (180deg=-2.34!) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS :FLIP no HD1:sc= -10.7! C(o=-16!,f=-11!) USER MOD ----------------------------------------------------------------- ATOM 32 N CYS A 3 -12.131 -2.664 -4.935 1.00 0.00 N ATOM 33 CA CYS A 3 -10.966 -2.115 -5.621 1.00 0.00 C ATOM 34 C CYS A 3 -10.015 -1.448 -4.634 1.00 0.00 C ATOM 35 O CYS A 3 -10.073 -1.693 -3.429 1.00 0.00 O ATOM 36 CB CYS A 3 -11.395 -1.086 -6.668 1.00 0.00 C ATOM 37 SG CYS A 3 -11.593 0.593 -5.994 1.00 0.00 S ATOM 0 HA CYS A 3 -10.453 -2.943 -6.110 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -10.655 -1.063 -7.468 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -12.337 -1.404 -7.114 1.00 0.00 H new ATOM 42 N VAL A 4 -9.152 -0.588 -5.164 1.00 0.00 N ATOM 43 CA VAL A 4 -8.191 0.145 -4.351 1.00 0.00 C ATOM 44 C VAL A 4 -7.752 1.411 -5.065 1.00 0.00 C ATOM 45 O VAL A 4 -7.242 1.366 -6.183 1.00 0.00 O ATOM 46 CB VAL A 4 -6.950 -0.696 -4.023 1.00 0.00 C ATOM 47 CG1 VAL A 4 -6.102 -0.010 -2.964 1.00 0.00 C ATOM 48 CG2 VAL A 4 -7.357 -2.086 -3.571 1.00 0.00 C ATOM 0 H VAL A 4 -9.099 -0.381 -6.161 1.00 0.00 H new ATOM 0 HA VAL A 4 -8.694 0.394 -3.416 1.00 0.00 H new ATOM 0 HB VAL A 4 -6.349 -0.792 -4.927 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -5.227 -0.622 -2.746 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -5.780 0.965 -3.331 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -6.690 0.120 -2.055 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -6.465 -2.670 -3.342 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -7.980 -2.011 -2.680 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -7.918 -2.577 -4.366 1.00 0.00 H new ATOM 58 N LYS A 5 -7.965 2.537 -4.413 1.00 0.00 N ATOM 59 CA LYS A 5 -7.607 3.828 -4.979 1.00 0.00 C ATOM 60 C LYS A 5 -6.135 4.144 -4.744 1.00 0.00 C ATOM 61 O LYS A 5 -5.528 3.655 -3.791 1.00 0.00 O ATOM 62 CB LYS A 5 -8.473 4.929 -4.376 1.00 0.00 C ATOM 63 CG LYS A 5 -9.183 5.781 -5.415 1.00 0.00 C ATOM 64 CD LYS A 5 -10.692 5.712 -5.256 1.00 0.00 C ATOM 65 CE LYS A 5 -11.275 7.067 -4.885 1.00 0.00 C ATOM 66 NZ LYS A 5 -10.298 7.906 -4.139 1.00 0.00 N ATOM 0 H LYS A 5 -8.386 2.586 -3.485 1.00 0.00 H new ATOM 0 HA LYS A 5 -7.781 3.780 -6.054 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -9.216 4.477 -3.719 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.849 5.572 -3.756 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -8.854 6.816 -5.325 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -8.906 5.444 -6.414 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -11.141 5.363 -6.186 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -10.945 4.983 -4.487 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -11.585 7.589 -5.790 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -12.169 6.924 -4.278 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -10.810 8.585 -3.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -9.702 7.297 -3.542 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -9.698 8.423 -4.813 1.00 0.00 H new ATOM 80 N LYS A 6 -5.568 4.974 -5.613 1.00 0.00 N ATOM 81 CA LYS A 6 -4.170 5.362 -5.492 1.00 0.00 C ATOM 82 C LYS A 6 -3.913 5.996 -4.129 1.00 0.00 C ATOM 83 O LYS A 6 -4.755 6.725 -3.606 1.00 0.00 O ATOM 84 CB LYS A 6 -3.788 6.337 -6.606 1.00 0.00 C ATOM 85 CG LYS A 6 -2.357 6.839 -6.510 1.00 0.00 C ATOM 86 CD LYS A 6 -2.255 8.064 -5.615 1.00 0.00 C ATOM 87 CE LYS A 6 -2.371 9.350 -6.418 1.00 0.00 C ATOM 88 NZ LYS A 6 -2.417 10.551 -5.539 1.00 0.00 N ATOM 0 H LYS A 6 -6.055 5.390 -6.407 1.00 0.00 H new ATOM 0 HA LYS A 6 -3.554 4.468 -5.585 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -3.929 5.848 -7.570 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -4.466 7.190 -6.579 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -1.718 6.047 -6.119 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -1.988 7.083 -7.506 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.042 8.032 -4.861 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -1.303 8.050 -5.084 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -1.524 9.431 -7.099 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -3.271 9.315 -7.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -2.496 11.407 -6.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -3.240 10.487 -4.906 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -1.547 10.599 -4.971 1.00 0.00 H new ATOM 102 N ASP A 7 -2.749 5.707 -3.558 1.00 0.00 N ATOM 103 CA ASP A 7 -2.382 6.241 -2.251 1.00 0.00 C ATOM 104 C ASP A 7 -2.714 5.237 -1.153 1.00 0.00 C ATOM 105 O ASP A 7 -2.219 5.340 -0.031 1.00 0.00 O ATOM 106 CB ASP A 7 -3.105 7.564 -1.987 1.00 0.00 C ATOM 107 CG ASP A 7 -2.658 8.222 -0.696 1.00 0.00 C ATOM 108 OD1 ASP A 7 -1.667 8.983 -0.730 1.00 0.00 O ATOM 109 OD2 ASP A 7 -3.297 7.976 0.348 1.00 0.00 O ATOM 0 H ASP A 7 -2.042 5.105 -3.980 1.00 0.00 H new ATOM 0 HA ASP A 7 -1.307 6.424 -2.247 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -2.926 8.245 -2.819 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -4.180 7.386 -1.947 1.00 0.00 H new ATOM 114 N GLU A 8 -3.552 4.263 -1.492 1.00 0.00 N ATOM 115 CA GLU A 8 -3.948 3.232 -0.542 1.00 0.00 C ATOM 116 C GLU A 8 -2.990 2.049 -0.606 1.00 0.00 C ATOM 117 O GLU A 8 -2.386 1.785 -1.646 1.00 0.00 O ATOM 118 CB GLU A 8 -5.376 2.764 -0.830 1.00 0.00 C ATOM 119 CG GLU A 8 -6.446 3.703 -0.298 1.00 0.00 C ATOM 120 CD GLU A 8 -7.740 2.985 0.030 1.00 0.00 C ATOM 121 OE1 GLU A 8 -7.706 2.049 0.857 1.00 0.00 O ATOM 122 OE2 GLU A 8 -8.788 3.359 -0.537 1.00 0.00 O ATOM 0 H GLU A 8 -3.970 4.167 -2.418 1.00 0.00 H new ATOM 0 HA GLU A 8 -3.911 3.658 0.461 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -5.503 2.656 -1.907 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -5.521 1.777 -0.391 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -6.074 4.202 0.597 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -6.643 4.480 -1.037 1.00 0.00 H new ATOM 129 N LEU A 9 -2.852 1.342 0.509 1.00 0.00 N ATOM 130 CA LEU A 9 -1.966 0.192 0.578 1.00 0.00 C ATOM 131 C LEU A 9 -2.565 -1.002 -0.157 1.00 0.00 C ATOM 132 O LEU A 9 -3.686 -0.934 -0.661 1.00 0.00 O ATOM 133 CB LEU A 9 -1.698 -0.164 2.038 1.00 0.00 C ATOM 134 CG LEU A 9 -0.766 0.793 2.787 1.00 0.00 C ATOM 135 CD1 LEU A 9 0.531 0.092 3.158 1.00 0.00 C ATOM 136 CD2 LEU A 9 -0.480 2.037 1.954 1.00 0.00 C ATOM 0 H LEU A 9 -3.345 1.547 1.378 1.00 0.00 H new ATOM 0 HA LEU A 9 -1.025 0.448 0.092 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.651 -0.203 2.566 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.270 -1.166 2.077 1.00 0.00 H new ATOM 0 HG LEU A 9 -1.266 1.105 3.704 1.00 0.00 H new ATOM 0 HD11 LEU A 9 1.181 0.787 3.689 1.00 0.00 H new ATOM 0 HD12 LEU A 9 0.312 -0.762 3.798 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.031 -0.252 2.252 1.00 0.00 H new ATOM 0 HD21 LEU A 9 0.184 2.701 2.508 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.004 1.746 1.017 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.415 2.555 1.740 1.00 0.00 H new ATOM 148 N CYS A 10 -1.808 -2.093 -0.219 1.00 0.00 N ATOM 149 CA CYS A 10 -2.263 -3.298 -0.897 1.00 0.00 C ATOM 150 C CYS A 10 -1.161 -4.342 -0.933 1.00 0.00 C ATOM 151 O CYS A 10 -0.097 -4.156 -0.345 1.00 0.00 O ATOM 152 CB CYS A 10 -2.692 -2.977 -2.326 1.00 0.00 C ATOM 153 SG CYS A 10 -3.793 -4.221 -3.070 1.00 0.00 S ATOM 0 H CYS A 10 -0.877 -2.166 0.192 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.114 -3.692 -0.342 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.196 -2.011 -2.334 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.802 -2.878 -2.947 1.00 0.00 H new ATOM 158 N ILE A 11 -1.418 -5.438 -1.633 1.00 0.00 N ATOM 159 CA ILE A 11 -0.443 -6.500 -1.748 1.00 0.00 C ATOM 160 C ILE A 11 -0.423 -7.076 -3.159 1.00 0.00 C ATOM 161 O ILE A 11 -1.451 -7.506 -3.682 1.00 0.00 O ATOM 162 CB ILE A 11 -0.736 -7.627 -0.747 1.00 0.00 C ATOM 163 CG1 ILE A 11 -1.549 -7.094 0.433 1.00 0.00 C ATOM 164 CG2 ILE A 11 0.563 -8.253 -0.263 1.00 0.00 C ATOM 165 CD1 ILE A 11 -2.348 -8.164 1.145 1.00 0.00 C ATOM 0 H ILE A 11 -2.294 -5.610 -2.127 1.00 0.00 H new ATOM 0 HA ILE A 11 0.533 -6.068 -1.525 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.324 -8.396 -1.249 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -0.874 -6.621 1.146 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.229 -6.320 0.076 1.00 0.00 H new ATOM 0 HG21 ILE A 11 0.341 -9.050 0.446 1.00 0.00 H new ATOM 0 HG22 ILE A 11 1.107 -8.665 -1.113 1.00 0.00 H new ATOM 0 HG23 ILE A 11 1.173 -7.493 0.225 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -2.901 -7.716 1.971 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.048 -8.621 0.446 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -1.672 -8.926 1.532 1.00 0.00 H new ATOM 177 N PRO A 12 0.757 -7.092 -3.793 1.00 0.00 N ATOM 178 CA PRO A 12 0.920 -7.618 -5.152 1.00 0.00 C ATOM 179 C PRO A 12 0.708 -9.127 -5.214 1.00 0.00 C ATOM 180 O PRO A 12 1.264 -9.810 -6.073 1.00 0.00 O ATOM 181 CB PRO A 12 2.367 -7.263 -5.503 1.00 0.00 C ATOM 182 CG PRO A 12 3.056 -7.133 -4.190 1.00 0.00 C ATOM 183 CD PRO A 12 2.027 -6.599 -3.233 1.00 0.00 C ATOM 0 HA PRO A 12 0.189 -7.198 -5.843 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.827 -8.038 -6.116 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.420 -6.334 -6.071 1.00 0.00 H new ATOM 0 HG2 PRO A 12 3.439 -8.096 -3.853 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.909 -6.458 -4.262 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.190 -6.967 -2.220 1.00 0.00 H new ATOM 0 HD3 PRO A 12 2.050 -5.510 -3.184 1.00 0.00 H new ATOM 191 N TYR A 13 -0.103 -9.639 -4.293 1.00 0.00 N ATOM 192 CA TYR A 13 -0.394 -11.066 -4.236 1.00 0.00 C ATOM 193 C TYR A 13 -1.602 -11.333 -3.346 1.00 0.00 C ATOM 194 O TYR A 13 -1.760 -12.429 -2.807 1.00 0.00 O ATOM 195 CB TYR A 13 0.820 -11.835 -3.713 1.00 0.00 C ATOM 196 CG TYR A 13 2.121 -11.432 -4.370 1.00 0.00 C ATOM 197 CD1 TYR A 13 2.513 -11.995 -5.578 1.00 0.00 C ATOM 198 CD2 TYR A 13 2.955 -10.489 -3.784 1.00 0.00 C ATOM 199 CE1 TYR A 13 3.702 -11.629 -6.183 1.00 0.00 C ATOM 200 CE2 TYR A 13 4.143 -10.118 -4.382 1.00 0.00 C ATOM 201 CZ TYR A 13 4.513 -10.690 -5.581 1.00 0.00 C ATOM 202 OH TYR A 13 5.695 -10.322 -6.180 1.00 0.00 O ATOM 0 H TYR A 13 -0.571 -9.085 -3.575 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.623 -11.409 -5.245 1.00 0.00 H new ATOM 0 HB2 TYR A 13 0.902 -11.679 -2.637 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.659 -12.902 -3.869 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.880 -12.730 -6.052 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.670 -10.038 -2.845 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.994 -12.076 -7.122 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.780 -9.383 -3.913 1.00 0.00 H new ATOM 0 HH TYR A 13 6.146 -9.650 -5.627 1.00 0.00 H new ATOM 212 N TYR A 14 -2.451 -10.322 -3.194 1.00 0.00 N ATOM 213 CA TYR A 14 -3.646 -10.442 -2.367 1.00 0.00 C ATOM 214 C TYR A 14 -4.815 -9.687 -2.990 1.00 0.00 C ATOM 215 O TYR A 14 -5.735 -10.289 -3.543 1.00 0.00 O ATOM 216 CB TYR A 14 -3.372 -9.903 -0.963 1.00 0.00 C ATOM 217 CG TYR A 14 -3.200 -10.984 0.081 1.00 0.00 C ATOM 218 CD1 TYR A 14 -2.020 -11.708 0.169 1.00 0.00 C ATOM 219 CD2 TYR A 14 -4.218 -11.276 0.980 1.00 0.00 C ATOM 220 CE1 TYR A 14 -1.857 -12.694 1.123 1.00 0.00 C ATOM 221 CE2 TYR A 14 -4.064 -12.260 1.938 1.00 0.00 C ATOM 222 CZ TYR A 14 -2.882 -12.967 2.005 1.00 0.00 C ATOM 223 OH TYR A 14 -2.723 -13.947 2.957 1.00 0.00 O ATOM 0 H TYR A 14 -2.333 -9.409 -3.634 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.909 -11.498 -2.302 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.472 -9.289 -0.989 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -4.194 -9.252 -0.667 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -1.215 -11.497 -0.520 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -5.145 -10.725 0.929 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.932 -13.248 1.178 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -4.865 -12.474 2.630 1.00 0.00 H new ATOM 0 HH TYR A 14 -3.537 -14.012 3.498 1.00 0.00 H new ATOM 233 N LEU A 15 -4.771 -8.363 -2.890 1.00 0.00 N ATOM 234 CA LEU A 15 -5.823 -7.517 -3.437 1.00 0.00 C ATOM 235 C LEU A 15 -5.335 -6.769 -4.673 1.00 0.00 C ATOM 236 O LEU A 15 -4.172 -6.884 -5.060 1.00 0.00 O ATOM 237 CB LEU A 15 -6.297 -6.523 -2.375 1.00 0.00 C ATOM 238 CG LEU A 15 -5.732 -6.758 -0.975 1.00 0.00 C ATOM 239 CD1 LEU A 15 -4.296 -6.263 -0.886 1.00 0.00 C ATOM 240 CD2 LEU A 15 -6.600 -6.077 0.072 1.00 0.00 C ATOM 0 H LEU A 15 -4.015 -7.852 -2.434 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.657 -8.154 -3.732 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -6.028 -5.516 -2.695 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -7.385 -6.561 -2.323 1.00 0.00 H new ATOM 0 HG LEU A 15 -5.736 -7.830 -0.779 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -3.912 -6.439 0.119 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -3.681 -6.799 -1.609 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -4.265 -5.195 -1.104 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -6.182 -6.255 1.063 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.630 -5.005 -0.122 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -7.611 -6.482 0.026 1.00 0.00 H new ATOM 252 N ASP A 16 -6.230 -6.004 -5.288 1.00 0.00 N ATOM 253 CA ASP A 16 -5.890 -5.237 -6.480 1.00 0.00 C ATOM 254 C ASP A 16 -6.510 -3.845 -6.425 1.00 0.00 C ATOM 255 O ASP A 16 -7.404 -3.586 -5.619 1.00 0.00 O ATOM 256 CB ASP A 16 -6.362 -5.969 -7.736 1.00 0.00 C ATOM 257 CG ASP A 16 -7.856 -5.830 -7.958 1.00 0.00 C ATOM 258 OD1 ASP A 16 -8.571 -5.495 -6.991 1.00 0.00 O ATOM 259 OD2 ASP A 16 -8.309 -6.054 -9.100 1.00 0.00 O ATOM 0 H ASP A 16 -7.197 -5.899 -4.980 1.00 0.00 H new ATOM 0 HA ASP A 16 -4.806 -5.132 -6.517 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -5.830 -5.577 -8.603 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -6.106 -7.025 -7.656 1.00 0.00 H new ATOM 264 N CYS A 17 -6.029 -2.952 -7.283 1.00 0.00 N ATOM 265 CA CYS A 17 -6.529 -1.590 -7.330 1.00 0.00 C ATOM 266 C CYS A 17 -7.699 -1.469 -8.300 1.00 0.00 C ATOM 267 O CYS A 17 -7.912 -2.340 -9.143 1.00 0.00 O ATOM 268 CB CYS A 17 -5.406 -0.643 -7.737 1.00 0.00 C ATOM 269 SG CYS A 17 -3.881 -0.854 -6.771 1.00 0.00 S ATOM 0 H CYS A 17 -5.290 -3.152 -7.957 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.887 -1.319 -6.337 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -5.180 -0.795 -8.792 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.753 0.385 -7.630 1.00 0.00 H new ATOM 274 N CYS A 18 -8.459 -0.386 -8.170 1.00 0.00 N ATOM 275 CA CYS A 18 -9.610 -0.155 -9.031 1.00 0.00 C ATOM 276 C CYS A 18 -9.191 -0.114 -10.496 1.00 0.00 C ATOM 277 O CYS A 18 -9.342 -1.095 -11.224 1.00 0.00 O ATOM 278 CB CYS A 18 -10.302 1.154 -8.655 1.00 0.00 C ATOM 279 SG CYS A 18 -10.112 1.629 -6.910 1.00 0.00 S ATOM 0 H CYS A 18 -8.297 0.344 -7.476 1.00 0.00 H new ATOM 0 HA CYS A 18 -10.307 -0.981 -8.890 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -9.906 1.953 -9.282 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -11.365 1.067 -8.882 1.00 0.00 H new ATOM 284 N GLU A 19 -8.663 1.029 -10.918 1.00 0.00 N ATOM 285 CA GLU A 19 -8.219 1.205 -12.296 1.00 0.00 C ATOM 286 C GLU A 19 -8.017 2.682 -12.617 1.00 0.00 C ATOM 287 O GLU A 19 -8.765 3.540 -12.147 1.00 0.00 O ATOM 288 CB GLU A 19 -9.238 0.597 -13.261 1.00 0.00 C ATOM 289 CG GLU A 19 -8.608 -0.230 -14.369 1.00 0.00 C ATOM 290 CD GLU A 19 -9.048 0.216 -15.750 1.00 0.00 C ATOM 291 OE1 GLU A 19 -9.185 1.439 -15.963 1.00 0.00 O ATOM 292 OE2 GLU A 19 -9.255 -0.657 -16.618 1.00 0.00 O ATOM 0 H GLU A 19 -8.532 1.849 -10.325 1.00 0.00 H new ATOM 0 HA GLU A 19 -7.264 0.692 -12.414 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -9.929 -0.031 -12.698 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -9.827 1.399 -13.707 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -7.523 -0.161 -14.297 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -8.870 -1.279 -14.229 1.00 0.00 H new ATOM 299 N PRO A 20 -6.994 2.998 -13.427 1.00 0.00 N ATOM 300 CA PRO A 20 -6.094 2.001 -13.996 1.00 0.00 C ATOM 301 C PRO A 20 -4.940 1.656 -13.060 1.00 0.00 C ATOM 302 O PRO A 20 -3.974 1.009 -13.463 1.00 0.00 O ATOM 303 CB PRO A 20 -5.577 2.705 -15.246 1.00 0.00 C ATOM 304 CG PRO A 20 -5.545 4.151 -14.875 1.00 0.00 C ATOM 305 CD PRO A 20 -6.638 4.363 -13.854 1.00 0.00 C ATOM 0 HA PRO A 20 -6.590 1.049 -14.187 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -4.586 2.344 -15.523 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.231 2.529 -16.100 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -4.573 4.423 -14.463 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.707 4.779 -15.751 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -6.290 4.966 -13.015 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -7.493 4.882 -14.286 1.00 0.00 H new ATOM 313 N LEU A 21 -5.045 2.098 -11.810 1.00 0.00 N ATOM 314 CA LEU A 21 -4.009 1.839 -10.817 1.00 0.00 C ATOM 315 C LEU A 21 -3.682 0.351 -10.738 1.00 0.00 C ATOM 316 O LEU A 21 -4.386 -0.481 -11.311 1.00 0.00 O ATOM 317 CB LEU A 21 -4.450 2.346 -9.443 1.00 0.00 C ATOM 318 CG LEU A 21 -4.959 3.789 -9.419 1.00 0.00 C ATOM 319 CD1 LEU A 21 -5.918 3.996 -8.256 1.00 0.00 C ATOM 320 CD2 LEU A 21 -3.792 4.760 -9.331 1.00 0.00 C ATOM 0 H LEU A 21 -5.837 2.637 -11.461 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.110 2.373 -11.125 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -5.237 1.693 -9.067 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -3.609 2.262 -8.754 1.00 0.00 H new ATOM 0 HG LEU A 21 -5.499 3.982 -10.346 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -6.270 5.028 -8.254 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -6.768 3.322 -8.361 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.403 3.787 -7.318 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.170 5.782 -9.315 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -3.227 4.568 -8.419 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.142 4.627 -10.196 1.00 0.00 H new ATOM 332 N GLU A 22 -2.612 0.025 -10.021 1.00 0.00 N ATOM 333 CA GLU A 22 -2.189 -1.362 -9.861 1.00 0.00 C ATOM 334 C GLU A 22 -1.815 -1.651 -8.411 1.00 0.00 C ATOM 335 O GLU A 22 -1.084 -0.885 -7.783 1.00 0.00 O ATOM 336 CB GLU A 22 -1.001 -1.665 -10.777 1.00 0.00 C ATOM 337 CG GLU A 22 -0.463 -3.080 -10.627 1.00 0.00 C ATOM 338 CD GLU A 22 -0.638 -3.907 -11.884 1.00 0.00 C ATOM 339 OE1 GLU A 22 -1.678 -3.753 -12.558 1.00 0.00 O ATOM 340 OE2 GLU A 22 0.267 -4.710 -12.198 1.00 0.00 O ATOM 0 H GLU A 22 -2.021 0.703 -9.541 1.00 0.00 H new ATOM 0 HA GLU A 22 -3.024 -2.005 -10.138 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -1.302 -1.507 -11.813 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.200 -0.956 -10.566 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.595 -3.037 -10.370 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -0.973 -3.572 -9.799 1.00 0.00 H new ATOM 347 N CYS A 23 -2.322 -2.762 -7.886 1.00 0.00 N ATOM 348 CA CYS A 23 -2.044 -3.157 -6.510 1.00 0.00 C ATOM 349 C CYS A 23 -0.658 -3.785 -6.394 1.00 0.00 C ATOM 350 O CYS A 23 -0.514 -5.008 -6.460 1.00 0.00 O ATOM 351 CB CYS A 23 -3.109 -4.143 -6.023 1.00 0.00 C ATOM 352 SG CYS A 23 -2.648 -5.062 -4.520 1.00 0.00 S ATOM 0 H CYS A 23 -2.929 -3.406 -8.394 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.069 -2.264 -5.885 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -4.033 -3.597 -5.832 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.319 -4.856 -6.820 1.00 0.00 H new ATOM 357 N LYS A 24 0.361 -2.947 -6.225 1.00 0.00 N ATOM 358 CA LYS A 24 1.731 -3.432 -6.104 1.00 0.00 C ATOM 359 C LYS A 24 2.575 -2.494 -5.246 1.00 0.00 C ATOM 360 O LYS A 24 2.048 -1.639 -4.536 1.00 0.00 O ATOM 361 CB LYS A 24 2.365 -3.582 -7.488 1.00 0.00 C ATOM 362 CG LYS A 24 1.893 -2.544 -8.492 1.00 0.00 C ATOM 363 CD LYS A 24 3.009 -1.579 -8.861 1.00 0.00 C ATOM 364 CE LYS A 24 4.200 -2.308 -9.464 1.00 0.00 C ATOM 365 NZ LYS A 24 5.111 -1.378 -10.187 1.00 0.00 N ATOM 0 H LYS A 24 0.264 -1.933 -6.169 1.00 0.00 H new ATOM 0 HA LYS A 24 1.699 -4.406 -5.616 1.00 0.00 H new ATOM 0 HB2 LYS A 24 3.449 -3.514 -7.391 1.00 0.00 H new ATOM 0 HB3 LYS A 24 2.141 -4.576 -7.874 1.00 0.00 H new ATOM 0 HG2 LYS A 24 1.530 -3.044 -9.390 1.00 0.00 H new ATOM 0 HG3 LYS A 24 1.053 -1.988 -8.075 1.00 0.00 H new ATOM 0 HD2 LYS A 24 2.634 -0.842 -9.572 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.327 -1.032 -7.973 1.00 0.00 H new ATOM 0 HE2 LYS A 24 4.753 -2.817 -8.674 1.00 0.00 H new ATOM 0 HE3 LYS A 24 3.846 -3.077 -10.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 5.910 -1.913 -10.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 4.591 -0.911 -10.957 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 5.469 -0.659 -9.526 1.00 0.00 H new ATOM 379 N LYS A 25 3.892 -2.667 -5.321 1.00 0.00 N ATOM 380 CA LYS A 25 4.821 -1.843 -4.556 1.00 0.00 C ATOM 381 C LYS A 25 4.880 -0.425 -5.109 1.00 0.00 C ATOM 382 O LYS A 25 5.086 -0.221 -6.306 1.00 0.00 O ATOM 383 CB LYS A 25 6.218 -2.466 -4.577 1.00 0.00 C ATOM 384 CG LYS A 25 6.982 -2.293 -3.275 1.00 0.00 C ATOM 385 CD LYS A 25 8.089 -3.325 -3.139 1.00 0.00 C ATOM 386 CE LYS A 25 8.738 -3.626 -4.481 1.00 0.00 C ATOM 387 NZ LYS A 25 9.203 -5.038 -4.567 1.00 0.00 N ATOM 0 H LYS A 25 4.340 -3.373 -5.906 1.00 0.00 H new ATOM 0 HA LYS A 25 4.462 -1.796 -3.528 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.129 -3.530 -4.797 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.793 -2.020 -5.388 1.00 0.00 H new ATOM 0 HG2 LYS A 25 7.410 -1.291 -3.233 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.295 -2.382 -2.434 1.00 0.00 H new ATOM 0 HD2 LYS A 25 8.844 -2.961 -2.442 1.00 0.00 H new ATOM 0 HD3 LYS A 25 7.682 -4.243 -2.716 1.00 0.00 H new ATOM 0 HE2 LYS A 25 8.025 -3.429 -5.282 1.00 0.00 H new ATOM 0 HE3 LYS A 25 9.583 -2.955 -4.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 9.639 -5.204 -5.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 9.902 -5.219 -3.819 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 8.393 -5.678 -4.446 1.00 0.00 H new ATOM 401 N VAL A 26 4.707 0.552 -4.227 1.00 0.00 N ATOM 402 CA VAL A 26 4.749 1.952 -4.618 1.00 0.00 C ATOM 403 C VAL A 26 6.172 2.482 -4.531 1.00 0.00 C ATOM 404 O VAL A 26 6.520 3.479 -5.162 1.00 0.00 O ATOM 405 CB VAL A 26 3.841 2.807 -3.717 1.00 0.00 C ATOM 406 CG1 VAL A 26 3.278 3.985 -4.493 1.00 0.00 C ATOM 407 CG2 VAL A 26 2.723 1.959 -3.131 1.00 0.00 C ATOM 0 H VAL A 26 4.536 0.398 -3.233 1.00 0.00 H new ATOM 0 HA VAL A 26 4.392 2.018 -5.646 1.00 0.00 H new ATOM 0 HB VAL A 26 4.438 3.198 -2.893 1.00 0.00 H new ATOM 0 HG11 VAL A 26 2.638 4.579 -3.840 1.00 0.00 H new ATOM 0 HG12 VAL A 26 4.097 4.604 -4.859 1.00 0.00 H new ATOM 0 HG13 VAL A 26 2.694 3.619 -5.338 1.00 0.00 H new ATOM 0 HG21 VAL A 26 2.090 2.579 -2.496 1.00 0.00 H new ATOM 0 HG22 VAL A 26 2.125 1.537 -3.939 1.00 0.00 H new ATOM 0 HG23 VAL A 26 3.152 1.152 -2.537 1.00 0.00 H new ATOM 417 N ASN A 27 6.990 1.797 -3.741 1.00 0.00 N ATOM 418 CA ASN A 27 8.380 2.178 -3.554 1.00 0.00 C ATOM 419 C ASN A 27 9.271 0.945 -3.455 1.00 0.00 C ATOM 420 O ASN A 27 9.586 0.309 -4.460 1.00 0.00 O ATOM 421 CB ASN A 27 8.527 3.027 -2.300 1.00 0.00 C ATOM 422 CG ASN A 27 7.206 3.608 -1.834 1.00 0.00 C ATOM 423 OD1 ASN A 27 6.795 3.250 -0.624 1.00 0.00 O flip ATOM 424 ND2 ASN A 27 6.562 4.371 -2.555 1.00 0.00 N flip ATOM 0 H ASN A 27 6.709 0.968 -3.217 1.00 0.00 H new ATOM 0 HA ASN A 27 8.693 2.762 -4.419 1.00 0.00 H new ATOM 0 HB2 ASN A 27 8.955 2.420 -1.502 1.00 0.00 H new ATOM 0 HB3 ASN A 27 9.229 3.838 -2.494 1.00 0.00 H new ATOM 0 HD21 ASN A 27 6.916 4.620 -3.479 1.00 0.00 H new ATOM 0 HD22 ASN A 27 5.675 4.754 -2.228 1.00 0.00 H new ATOM 431 N TRP A 28 9.668 0.613 -2.233 1.00 0.00 N ATOM 432 CA TRP A 28 10.517 -0.543 -1.989 1.00 0.00 C ATOM 433 C TRP A 28 10.123 -1.225 -0.685 1.00 0.00 C ATOM 434 O TRP A 28 10.516 -2.362 -0.421 1.00 0.00 O ATOM 435 CB TRP A 28 11.986 -0.124 -1.926 1.00 0.00 C ATOM 436 CG TRP A 28 12.478 0.055 -0.524 1.00 0.00 C ATOM 437 CD1 TRP A 28 11.809 0.655 0.503 1.00 0.00 C ATOM 438 CD2 TRP A 28 13.736 -0.373 0.009 1.00 0.00 C ATOM 439 NE1 TRP A 28 12.571 0.624 1.646 1.00 0.00 N ATOM 440 CE2 TRP A 28 13.760 -0.001 1.367 1.00 0.00 C ATOM 441 CE3 TRP A 28 14.843 -1.035 -0.528 1.00 0.00 C ATOM 442 CZ2 TRP A 28 14.850 -0.269 2.193 1.00 0.00 C ATOM 443 CZ3 TRP A 28 15.924 -1.300 0.293 1.00 0.00 C ATOM 444 CH2 TRP A 28 15.920 -0.918 1.640 1.00 0.00 C ATOM 0 H TRP A 28 9.413 1.132 -1.393 1.00 0.00 H new ATOM 0 HA TRP A 28 10.383 -1.244 -2.813 1.00 0.00 H new ATOM 0 HB2 TRP A 28 12.595 -0.876 -2.427 1.00 0.00 H new ATOM 0 HB3 TRP A 28 12.117 0.809 -2.474 1.00 0.00 H new ATOM 0 HD1 TRP A 28 10.824 1.091 0.428 1.00 0.00 H new ATOM 0 HE1 TRP A 28 12.298 1.003 2.553 1.00 0.00 H new ATOM 0 HE3 TRP A 28 14.854 -1.334 -1.566 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 14.850 0.025 3.232 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 16.786 -1.810 -0.112 1.00 0.00 H new ATOM 0 HH2 TRP A 28 16.779 -1.140 2.255 1.00 0.00 H new ATOM 455 N TRP A 29 9.350 -0.515 0.130 1.00 0.00 N ATOM 456 CA TRP A 29 8.904 -1.040 1.413 1.00 0.00 C ATOM 457 C TRP A 29 7.408 -0.815 1.608 1.00 0.00 C ATOM 458 O TRP A 29 6.742 -1.577 2.309 1.00 0.00 O ATOM 459 CB TRP A 29 9.679 -0.370 2.550 1.00 0.00 C ATOM 460 CG TRP A 29 8.941 0.773 3.176 1.00 0.00 C ATOM 461 CD1 TRP A 29 7.892 0.690 4.043 1.00 0.00 C ATOM 462 CD2 TRP A 29 9.193 2.170 2.981 1.00 0.00 C ATOM 463 NE1 TRP A 29 7.477 1.949 4.404 1.00 0.00 N ATOM 464 CE2 TRP A 29 8.260 2.874 3.765 1.00 0.00 C ATOM 465 CE3 TRP A 29 10.119 2.893 2.224 1.00 0.00 C ATOM 466 CZ2 TRP A 29 8.226 4.266 3.810 1.00 0.00 C ATOM 467 CZ3 TRP A 29 10.084 4.274 2.270 1.00 0.00 C ATOM 468 CH2 TRP A 29 9.143 4.947 3.060 1.00 0.00 C ATOM 0 H TRP A 29 9.019 0.427 -0.077 1.00 0.00 H new ATOM 0 HA TRP A 29 9.095 -2.113 1.425 1.00 0.00 H new ATOM 0 HB2 TRP A 29 9.902 -1.113 3.316 1.00 0.00 H new ATOM 0 HB3 TRP A 29 10.634 -0.011 2.167 1.00 0.00 H new ATOM 0 HD1 TRP A 29 7.451 -0.231 4.395 1.00 0.00 H new ATOM 0 HE1 TRP A 29 6.711 2.161 5.043 1.00 0.00 H new ATOM 0 HE3 TRP A 29 10.849 2.382 1.614 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 7.501 4.788 4.416 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 10.793 4.843 1.688 1.00 0.00 H new ATOM 0 HH2 TRP A 29 9.142 6.027 3.077 1.00 0.00 H new ATOM 479 N ASP A 30 6.887 0.239 0.988 1.00 0.00 N ATOM 480 CA ASP A 30 5.471 0.568 1.098 1.00 0.00 C ATOM 481 C ASP A 30 4.695 0.084 -0.123 1.00 0.00 C ATOM 482 O ASP A 30 4.851 0.616 -1.221 1.00 0.00 O ATOM 483 CB ASP A 30 5.290 2.077 1.263 1.00 0.00 C ATOM 484 CG ASP A 30 4.356 2.428 2.404 1.00 0.00 C ATOM 485 OD1 ASP A 30 4.731 2.190 3.572 1.00 0.00 O ATOM 486 OD2 ASP A 30 3.249 2.939 2.130 1.00 0.00 O ATOM 0 H ASP A 30 7.425 0.880 0.404 1.00 0.00 H new ATOM 0 HA ASP A 30 5.077 0.059 1.978 1.00 0.00 H new ATOM 0 HB2 ASP A 30 6.262 2.539 1.438 1.00 0.00 H new ATOM 0 HB3 ASP A 30 4.899 2.496 0.336 1.00 0.00 H new ATOM 491 N HIS A 31 3.856 -0.928 0.079 1.00 0.00 N ATOM 492 CA HIS A 31 3.051 -1.484 -0.999 1.00 0.00 C ATOM 493 C HIS A 31 1.678 -0.819 -1.044 1.00 0.00 C ATOM 494 O HIS A 31 0.912 -0.893 -0.084 1.00 0.00 O ATOM 495 CB HIS A 31 2.890 -2.990 -0.807 1.00 0.00 C ATOM 496 CG HIS A 31 4.007 -3.794 -1.399 1.00 0.00 C ATOM 497 ND1 HIS A 31 4.039 -4.606 -2.483 1.00 0.00 N flip ATOM 498 CD2 HIS A 31 5.278 -3.825 -0.863 1.00 0.00 C flip ATOM 499 CE1 HIS A 31 5.314 -5.106 -2.579 1.00 0.00 C flip ATOM 500 NE2 HIS A 31 6.042 -4.619 -1.591 1.00 0.00 N flip ATOM 0 H HIS A 31 3.717 -1.379 0.983 1.00 0.00 H new ATOM 0 HA HIS A 31 3.561 -1.294 -1.943 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.823 -3.207 0.259 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.948 -3.306 -1.256 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.598 -3.284 0.015 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.665 -5.788 -3.340 1.00 0.00 H new ATOM 0 HE2 HIS A 31 7.027 -4.822 -1.419 1.00 0.00 H new ATOM 509 N LYS A 32 1.372 -0.168 -2.163 1.00 0.00 N ATOM 510 CA LYS A 32 0.093 0.506 -2.322 1.00 0.00 C ATOM 511 C LYS A 32 -0.401 0.400 -3.760 1.00 0.00 C ATOM 512 O LYS A 32 -0.132 -0.580 -4.457 1.00 0.00 O ATOM 513 CB LYS A 32 0.217 1.977 -1.926 1.00 0.00 C ATOM 514 CG LYS A 32 0.960 2.193 -0.619 1.00 0.00 C ATOM 515 CD LYS A 32 0.933 3.654 -0.202 1.00 0.00 C ATOM 516 CE LYS A 32 1.921 4.482 -1.007 1.00 0.00 C ATOM 517 NZ LYS A 32 3.320 4.295 -0.531 1.00 0.00 N ATOM 0 H LYS A 32 1.992 -0.095 -2.969 1.00 0.00 H new ATOM 0 HA LYS A 32 -0.630 0.018 -1.669 1.00 0.00 H new ATOM 0 HB2 LYS A 32 0.732 2.517 -2.721 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.781 2.408 -1.843 1.00 0.00 H new ATOM 0 HG2 LYS A 32 0.510 1.581 0.163 1.00 0.00 H new ATOM 0 HG3 LYS A 32 1.993 1.863 -0.727 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -0.072 4.053 -0.337 1.00 0.00 H new ATOM 0 HD3 LYS A 32 1.169 3.735 0.859 1.00 0.00 H new ATOM 0 HE2 LYS A 32 1.855 4.204 -2.059 1.00 0.00 H new ATOM 0 HE3 LYS A 32 1.652 5.536 -0.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 3.859 5.171 -0.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 3.314 4.066 0.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 3.765 3.517 -1.059 1.00 0.00 H new ATOM 531 N CYS A 33 -1.129 1.420 -4.189 1.00 0.00 N ATOM 532 CA CYS A 33 -1.679 1.468 -5.530 1.00 0.00 C ATOM 533 C CYS A 33 -0.975 2.529 -6.371 1.00 0.00 C ATOM 534 O CYS A 33 -0.775 3.657 -5.923 1.00 0.00 O ATOM 535 CB CYS A 33 -3.171 1.768 -5.451 1.00 0.00 C ATOM 536 SG CYS A 33 -4.202 0.303 -5.138 1.00 0.00 S ATOM 0 H CYS A 33 -1.353 2.234 -3.617 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.523 0.501 -6.009 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.343 2.497 -4.660 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.489 2.231 -6.385 1.00 0.00 H new ATOM 541 N ILE A 34 -0.602 2.158 -7.591 1.00 0.00 N ATOM 542 CA ILE A 34 0.080 3.077 -8.491 1.00 0.00 C ATOM 543 C ILE A 34 -0.746 3.335 -9.745 1.00 0.00 C ATOM 544 O ILE A 34 -1.861 2.829 -9.881 1.00 0.00 O ATOM 545 CB ILE A 34 1.459 2.532 -8.901 1.00 0.00 C ATOM 546 CG1 ILE A 34 1.483 1.007 -8.788 1.00 0.00 C ATOM 547 CG2 ILE A 34 2.548 3.152 -8.039 1.00 0.00 C ATOM 548 CD1 ILE A 34 1.696 0.509 -7.375 1.00 0.00 C ATOM 0 H ILE A 34 -0.761 1.228 -7.978 1.00 0.00 H new ATOM 0 HA ILE A 34 0.211 4.014 -7.950 1.00 0.00 H new ATOM 0 HB ILE A 34 1.648 2.801 -9.940 1.00 0.00 H new ATOM 0 HG12 ILE A 34 0.542 0.608 -9.167 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.276 0.616 -9.426 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.519 2.758 -8.340 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.541 4.234 -8.166 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.366 2.909 -6.992 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.702 -0.581 -7.370 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.650 0.879 -6.999 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.890 0.870 -6.736 1.00 0.00 H new