USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 270 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 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 14 SER OG : rot 120:sc= 0 USER MOD Set 2.1: A 9 SER OG : rot 180:sc=-0.00424 USER MOD Set 2.2: A 12 GLN : amide:sc= -0.612 K(o=-0.62,f=-2.4!) USER MOD Set 3.1: A 4 ASN : amide:sc= 0 K(o=0,f=-1.7!) USER MOD Set 3.2: A 6 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00194) USER MOD Single : A 8 THR OG1 : rot -46:sc= 0.105 USER MOD Single : A 15 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0133) USER MOD Single : A 18 LYS NZ :NH3+ -125:sc=-0.00885 (180deg=-0.601) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot -36:sc= 0.0159 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0345) USER MOD Single : A 30 MET CE :methyl -167:sc=-0.00605 (180deg=-0.234) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 167:sc= -0.976 (180deg=-1.09) USER MOD Single : A 37 TYR OH : rot 30:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 17 N ILE A 2 -6.967 -0.631 4.598 1.00 0.00 N ATOM 18 CA ILE A 2 -6.596 0.700 4.176 1.00 0.00 C ATOM 19 C ILE A 2 -5.653 1.141 5.275 1.00 0.00 C ATOM 20 O ILE A 2 -6.071 1.308 6.421 1.00 0.00 O ATOM 21 CB ILE A 2 -7.809 1.634 4.039 1.00 0.00 C ATOM 22 CG1 ILE A 2 -8.826 1.048 3.018 1.00 0.00 C ATOM 23 CG2 ILE A 2 -7.331 3.056 3.656 1.00 0.00 C ATOM 24 CD1 ILE A 2 -10.060 1.921 2.767 1.00 0.00 C ATOM 0 HA ILE A 2 -6.144 0.724 3.184 1.00 0.00 H new ATOM 0 HB ILE A 2 -8.330 1.711 4.994 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -8.314 0.885 2.069 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -9.155 0.072 3.374 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -8.193 3.716 3.560 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -6.667 3.438 4.431 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -6.796 3.017 2.707 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -10.711 1.432 2.042 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -10.601 2.064 3.702 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -9.747 2.890 2.378 1.00 0.00 H new ATOM 36 N ILE A 3 -4.342 1.326 4.942 1.00 0.00 N ATOM 37 CA ILE A 3 -3.283 1.667 5.889 1.00 0.00 C ATOM 38 C ILE A 3 -2.950 3.149 5.814 1.00 0.00 C ATOM 39 O ILE A 3 -3.558 3.897 5.049 1.00 0.00 O ATOM 40 CB ILE A 3 -2.056 0.767 5.799 1.00 0.00 C ATOM 41 CG1 ILE A 3 -1.254 0.891 4.486 1.00 0.00 C ATOM 42 CG2 ILE A 3 -2.522 -0.688 6.054 1.00 0.00 C ATOM 43 CD1 ILE A 3 0.119 0.241 4.643 1.00 0.00 C ATOM 0 H ILE A 3 -4.004 1.236 3.984 1.00 0.00 H new ATOM 0 HA ILE A 3 -3.677 1.468 6.886 1.00 0.00 H new ATOM 0 HB ILE A 3 -1.346 1.093 6.559 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -1.799 0.414 3.672 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -1.139 1.942 4.220 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -1.666 -1.360 5.996 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -2.972 -0.758 7.044 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -3.257 -0.972 5.301 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.675 0.335 3.710 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.667 0.737 5.444 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -0.004 -0.814 4.887 1.00 0.00 H new ATOM 55 N ASN A 4 -1.963 3.596 6.640 1.00 0.00 N ATOM 56 CA ASN A 4 -1.542 4.977 6.786 1.00 0.00 C ATOM 57 C ASN A 4 -0.068 5.036 6.445 1.00 0.00 C ATOM 58 O ASN A 4 0.789 5.113 7.324 1.00 0.00 O ATOM 59 CB ASN A 4 -1.849 5.507 8.225 1.00 0.00 C ATOM 60 CG ASN A 4 -1.661 7.032 8.372 1.00 0.00 C ATOM 61 OD1 ASN A 4 -2.358 7.816 7.718 1.00 0.00 O ATOM 62 ND2 ASN A 4 -0.701 7.438 9.256 1.00 0.00 N ATOM 0 H ASN A 4 -1.432 2.961 7.236 1.00 0.00 H new ATOM 0 HA ASN A 4 -2.096 5.629 6.111 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -2.875 5.248 8.488 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -1.199 4.998 8.937 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -0.531 8.433 9.402 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -0.155 6.746 9.769 1.00 0.00 H new ATOM 69 N VAL A 5 0.238 5.023 5.118 1.00 0.00 N ATOM 70 CA VAL A 5 1.552 5.257 4.549 1.00 0.00 C ATOM 71 C VAL A 5 1.293 6.245 3.455 1.00 0.00 C ATOM 72 O VAL A 5 0.487 6.001 2.564 1.00 0.00 O ATOM 73 CB VAL A 5 2.260 3.986 4.045 1.00 0.00 C ATOM 74 CG1 VAL A 5 3.447 4.280 3.087 1.00 0.00 C ATOM 75 CG2 VAL A 5 2.740 3.191 5.279 1.00 0.00 C ATOM 0 H VAL A 5 -0.468 4.840 4.405 1.00 0.00 H new ATOM 0 HA VAL A 5 2.250 5.626 5.301 1.00 0.00 H new ATOM 0 HB VAL A 5 1.549 3.408 3.456 1.00 0.00 H new ATOM 0 HG11 VAL A 5 3.900 3.341 2.770 1.00 0.00 H new ATOM 0 HG12 VAL A 5 3.084 4.821 2.213 1.00 0.00 H new ATOM 0 HG13 VAL A 5 4.191 4.885 3.605 1.00 0.00 H new ATOM 0 HG21 VAL A 5 3.247 2.283 4.952 1.00 0.00 H new ATOM 0 HG22 VAL A 5 3.430 3.803 5.860 1.00 0.00 H new ATOM 0 HG23 VAL A 5 1.882 2.926 5.897 1.00 0.00 H new ATOM 85 N LYS A 6 2.010 7.405 3.503 1.00 0.00 N ATOM 86 CA LYS A 6 1.867 8.540 2.606 1.00 0.00 C ATOM 87 C LYS A 6 2.770 8.316 1.401 1.00 0.00 C ATOM 88 O LYS A 6 3.869 7.780 1.537 1.00 0.00 O ATOM 89 CB LYS A 6 2.230 9.902 3.269 1.00 0.00 C ATOM 90 CG LYS A 6 1.194 10.458 4.274 1.00 0.00 C ATOM 91 CD LYS A 6 0.947 9.616 5.536 1.00 0.00 C ATOM 92 CE LYS A 6 0.058 10.311 6.578 1.00 0.00 C ATOM 93 NZ LYS A 6 -1.304 10.551 6.048 1.00 0.00 N ATOM 0 H LYS A 6 2.731 7.559 4.208 1.00 0.00 H new ATOM 0 HA LYS A 6 0.817 8.601 2.321 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.184 9.791 3.784 1.00 0.00 H new ATOM 0 HB3 LYS A 6 2.377 10.641 2.481 1.00 0.00 H new ATOM 0 HG2 LYS A 6 1.518 11.452 4.584 1.00 0.00 H new ATOM 0 HG3 LYS A 6 0.244 10.580 3.753 1.00 0.00 H new ATOM 0 HD2 LYS A 6 0.484 8.672 5.248 1.00 0.00 H new ATOM 0 HD3 LYS A 6 1.906 9.373 5.994 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -0.002 9.696 7.476 1.00 0.00 H new ATOM 0 HE3 LYS A 6 0.509 11.259 6.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -1.886 11.006 6.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -1.248 11.171 5.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -1.736 9.645 5.777 1.00 0.00 H new ATOM 107 N CYS A 7 2.285 8.687 0.189 1.00 0.00 N ATOM 108 CA CYS A 7 2.845 8.217 -1.063 1.00 0.00 C ATOM 109 C CYS A 7 2.746 9.297 -2.112 1.00 0.00 C ATOM 110 O CYS A 7 2.259 10.397 -1.856 1.00 0.00 O ATOM 111 CB CYS A 7 2.144 6.893 -1.513 1.00 0.00 C ATOM 112 SG CYS A 7 0.444 7.028 -2.184 1.00 0.00 S ATOM 0 H CYS A 7 1.494 9.321 0.073 1.00 0.00 H new ATOM 0 HA CYS A 7 3.902 7.990 -0.923 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.769 6.421 -2.271 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.116 6.218 -0.657 1.00 0.00 H new ATOM 117 N THR A 8 3.169 8.939 -3.353 1.00 0.00 N ATOM 118 CA THR A 8 2.895 9.656 -4.580 1.00 0.00 C ATOM 119 C THR A 8 2.976 8.613 -5.693 1.00 0.00 C ATOM 120 O THR A 8 3.248 8.946 -6.846 1.00 0.00 O ATOM 121 CB THR A 8 3.803 10.889 -4.773 1.00 0.00 C ATOM 122 OG1 THR A 8 3.389 11.719 -5.857 1.00 0.00 O ATOM 123 CG2 THR A 8 5.301 10.524 -4.904 1.00 0.00 C ATOM 0 H THR A 8 3.733 8.103 -3.508 1.00 0.00 H new ATOM 0 HA THR A 8 1.904 10.109 -4.573 1.00 0.00 H new ATOM 0 HB THR A 8 3.689 11.467 -3.856 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.187 11.162 -6.637 1.00 0.00 H new ATOM 0 HG21 THR A 8 5.887 11.433 -5.037 1.00 0.00 H new ATOM 0 HG22 THR A 8 5.630 10.009 -4.001 1.00 0.00 H new ATOM 0 HG23 THR A 8 5.443 9.872 -5.766 1.00 0.00 H new ATOM 131 N SER A 9 2.744 7.310 -5.358 1.00 0.00 N ATOM 132 CA SER A 9 2.981 6.183 -6.239 1.00 0.00 C ATOM 133 C SER A 9 2.452 4.923 -5.566 1.00 0.00 C ATOM 134 O SER A 9 2.515 4.844 -4.339 1.00 0.00 O ATOM 135 CB SER A 9 4.496 5.987 -6.607 1.00 0.00 C ATOM 136 OG SER A 9 5.365 5.841 -5.488 1.00 0.00 O ATOM 0 H SER A 9 2.380 7.035 -4.446 1.00 0.00 H new ATOM 0 HA SER A 9 2.460 6.384 -7.175 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.591 5.106 -7.241 1.00 0.00 H new ATOM 0 HB3 SER A 9 4.826 6.842 -7.197 1.00 0.00 H new ATOM 0 HG SER A 9 6.286 5.722 -5.802 1.00 0.00 H new ATOM 142 N PRO A 10 1.990 3.876 -6.305 1.00 0.00 N ATOM 143 CA PRO A 10 1.752 2.513 -5.803 1.00 0.00 C ATOM 144 C PRO A 10 3.016 1.726 -5.430 1.00 0.00 C ATOM 145 O PRO A 10 2.883 0.719 -4.737 1.00 0.00 O ATOM 146 CB PRO A 10 0.974 1.809 -6.930 1.00 0.00 C ATOM 147 CG PRO A 10 0.294 2.953 -7.681 1.00 0.00 C ATOM 148 CD PRO A 10 1.342 4.066 -7.603 1.00 0.00 C ATOM 0 HA PRO A 10 1.207 2.563 -4.860 1.00 0.00 H new ATOM 0 HB2 PRO A 10 1.640 1.244 -7.582 1.00 0.00 H new ATOM 0 HB3 PRO A 10 0.244 1.104 -6.531 1.00 0.00 H new ATOM 0 HG2 PRO A 10 0.064 2.683 -8.712 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -0.645 3.246 -7.212 1.00 0.00 H new ATOM 0 HD2 PRO A 10 2.061 3.991 -8.419 1.00 0.00 H new ATOM 0 HD3 PRO A 10 0.880 5.051 -7.675 1.00 0.00 H new ATOM 156 N LYS A 11 4.237 2.172 -5.862 1.00 0.00 N ATOM 157 CA LYS A 11 5.538 1.649 -5.460 1.00 0.00 C ATOM 158 C LYS A 11 6.109 2.311 -4.203 1.00 0.00 C ATOM 159 O LYS A 11 7.227 1.999 -3.797 1.00 0.00 O ATOM 160 CB LYS A 11 6.569 1.748 -6.618 1.00 0.00 C ATOM 161 CG LYS A 11 6.127 1.018 -7.905 1.00 0.00 C ATOM 162 CD LYS A 11 5.881 -0.496 -7.754 1.00 0.00 C ATOM 163 CE LYS A 11 7.138 -1.301 -7.391 1.00 0.00 C ATOM 164 NZ LYS A 11 6.833 -2.748 -7.302 1.00 0.00 N ATOM 0 H LYS A 11 4.320 2.940 -6.528 1.00 0.00 H new ATOM 0 HA LYS A 11 5.361 0.602 -5.215 1.00 0.00 H new ATOM 0 HB2 LYS A 11 6.744 2.799 -6.848 1.00 0.00 H new ATOM 0 HB3 LYS A 11 7.520 1.333 -6.283 1.00 0.00 H new ATOM 0 HG2 LYS A 11 5.211 1.483 -8.270 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.889 1.171 -8.669 1.00 0.00 H new ATOM 0 HD2 LYS A 11 5.125 -0.656 -6.985 1.00 0.00 H new ATOM 0 HD3 LYS A 11 5.472 -0.882 -8.688 1.00 0.00 H new ATOM 0 HE2 LYS A 11 7.911 -1.134 -8.141 1.00 0.00 H new ATOM 0 HE3 LYS A 11 7.537 -0.950 -6.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.698 -3.271 -7.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 6.112 -2.906 -6.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.475 -3.084 -8.219 1.00 0.00 H new ATOM 178 N GLN A 12 5.327 3.215 -3.538 1.00 0.00 N ATOM 179 CA GLN A 12 5.563 3.776 -2.218 1.00 0.00 C ATOM 180 C GLN A 12 4.461 3.245 -1.315 1.00 0.00 C ATOM 181 O GLN A 12 4.044 3.868 -0.340 1.00 0.00 O ATOM 182 CB GLN A 12 5.620 5.322 -2.287 1.00 0.00 C ATOM 183 CG GLN A 12 6.115 6.033 -1.012 1.00 0.00 C ATOM 184 CD GLN A 12 6.448 7.503 -1.309 1.00 0.00 C ATOM 185 OE1 GLN A 12 6.361 7.966 -2.453 1.00 0.00 O ATOM 186 NE2 GLN A 12 6.832 8.248 -0.227 1.00 0.00 N ATOM 0 H GLN A 12 4.470 3.577 -3.955 1.00 0.00 H new ATOM 0 HA GLN A 12 6.529 3.477 -1.811 1.00 0.00 H new ATOM 0 HB2 GLN A 12 6.270 5.606 -3.114 1.00 0.00 H new ATOM 0 HB3 GLN A 12 4.623 5.693 -2.523 1.00 0.00 H new ATOM 0 HG2 GLN A 12 5.350 5.977 -0.237 1.00 0.00 H new ATOM 0 HG3 GLN A 12 6.998 5.525 -0.625 1.00 0.00 H new ATOM 0 HE21 GLN A 12 6.887 7.817 0.696 1.00 0.00 H new ATOM 0 HE22 GLN A 12 7.063 9.235 -0.343 1.00 0.00 H new ATOM 195 N CYS A 13 3.957 2.038 -1.672 1.00 0.00 N ATOM 196 CA CYS A 13 2.852 1.362 -1.030 1.00 0.00 C ATOM 197 C CYS A 13 3.056 -0.141 -1.095 1.00 0.00 C ATOM 198 O CYS A 13 2.498 -0.845 -0.263 1.00 0.00 O ATOM 199 CB CYS A 13 1.486 1.762 -1.677 1.00 0.00 C ATOM 200 SG CYS A 13 -0.032 1.105 -0.915 1.00 0.00 S ATOM 0 H CYS A 13 4.341 1.504 -2.451 1.00 0.00 H new ATOM 0 HA CYS A 13 2.823 1.671 0.015 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.419 2.850 -1.675 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.503 1.445 -2.720 1.00 0.00 H new ATOM 205 N SER A 14 3.882 -0.711 -2.030 1.00 0.00 N ATOM 206 CA SER A 14 4.209 -2.133 -2.117 1.00 0.00 C ATOM 207 C SER A 14 5.390 -2.486 -1.219 1.00 0.00 C ATOM 208 O SER A 14 5.794 -3.638 -1.127 1.00 0.00 O ATOM 209 CB SER A 14 4.464 -2.579 -3.589 1.00 0.00 C ATOM 210 OG SER A 14 5.465 -1.805 -4.243 1.00 0.00 O ATOM 0 H SER A 14 4.340 -0.158 -2.755 1.00 0.00 H new ATOM 0 HA SER A 14 3.341 -2.686 -1.758 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.761 -3.628 -3.598 1.00 0.00 H new ATOM 0 HB3 SER A 14 3.533 -2.506 -4.151 1.00 0.00 H new ATOM 0 HG SER A 14 6.200 -2.390 -4.523 1.00 0.00 H new ATOM 216 N LYS A 15 5.930 -1.468 -0.502 1.00 0.00 N ATOM 217 CA LYS A 15 6.905 -1.504 0.559 1.00 0.00 C ATOM 218 C LYS A 15 6.262 -1.893 1.902 1.00 0.00 C ATOM 219 O LYS A 15 6.669 -2.924 2.442 1.00 0.00 O ATOM 220 CB LYS A 15 7.618 -0.128 0.593 1.00 0.00 C ATOM 221 CG LYS A 15 8.638 0.051 -0.536 1.00 0.00 C ATOM 222 CD LYS A 15 9.273 1.451 -0.552 1.00 0.00 C ATOM 223 CE LYS A 15 10.235 1.682 -1.727 1.00 0.00 C ATOM 224 NZ LYS A 15 11.398 0.766 -1.663 1.00 0.00 N ATOM 0 H LYS A 15 5.645 -0.507 -0.694 1.00 0.00 H new ATOM 0 HA LYS A 15 7.649 -2.278 0.373 1.00 0.00 H new ATOM 0 HB2 LYS A 15 6.871 0.663 0.528 1.00 0.00 H new ATOM 0 HB3 LYS A 15 8.123 -0.011 1.552 1.00 0.00 H new ATOM 0 HG2 LYS A 15 9.423 -0.698 -0.431 1.00 0.00 H new ATOM 0 HG3 LYS A 15 8.149 -0.132 -1.493 1.00 0.00 H new ATOM 0 HD2 LYS A 15 8.481 2.199 -0.591 1.00 0.00 H new ATOM 0 HD3 LYS A 15 9.812 1.606 0.383 1.00 0.00 H new ATOM 0 HE2 LYS A 15 9.705 1.534 -2.668 1.00 0.00 H new ATOM 0 HE3 LYS A 15 10.583 2.715 -1.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 12.053 0.982 -2.441 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 11.888 0.890 -0.754 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 11.071 -0.217 -1.749 1.00 0.00 H new ATOM 238 N PRO A 16 5.246 -1.194 2.488 1.00 0.00 N ATOM 239 CA PRO A 16 4.528 -1.599 3.697 1.00 0.00 C ATOM 240 C PRO A 16 3.618 -2.814 3.497 1.00 0.00 C ATOM 241 O PRO A 16 3.608 -3.648 4.391 1.00 0.00 O ATOM 242 CB PRO A 16 3.738 -0.352 4.111 1.00 0.00 C ATOM 243 CG PRO A 16 3.520 0.382 2.806 1.00 0.00 C ATOM 244 CD PRO A 16 4.836 0.150 2.092 1.00 0.00 C ATOM 0 HA PRO A 16 5.223 -1.932 4.468 1.00 0.00 H new ATOM 0 HB2 PRO A 16 2.793 -0.616 4.585 1.00 0.00 H new ATOM 0 HB3 PRO A 16 4.294 0.256 4.825 1.00 0.00 H new ATOM 0 HG2 PRO A 16 2.676 -0.021 2.247 1.00 0.00 H new ATOM 0 HG3 PRO A 16 3.322 1.442 2.962 1.00 0.00 H new ATOM 0 HD2 PRO A 16 4.718 0.225 1.011 1.00 0.00 H new ATOM 0 HD3 PRO A 16 5.580 0.892 2.383 1.00 0.00 H new ATOM 252 N CYS A 17 2.876 -2.945 2.357 1.00 0.00 N ATOM 253 CA CYS A 17 1.935 -4.004 2.023 1.00 0.00 C ATOM 254 C CYS A 17 2.574 -5.360 1.742 1.00 0.00 C ATOM 255 O CYS A 17 1.945 -6.380 1.995 1.00 0.00 O ATOM 256 CB CYS A 17 1.040 -3.680 0.790 1.00 0.00 C ATOM 257 SG CYS A 17 0.074 -2.153 0.922 1.00 0.00 S ATOM 0 H CYS A 17 2.941 -2.254 1.610 1.00 0.00 H new ATOM 0 HA CYS A 17 1.337 -4.061 2.932 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.675 -3.615 -0.093 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.355 -4.512 0.629 1.00 0.00 H new ATOM 262 N LYS A 18 3.831 -5.415 1.200 1.00 0.00 N ATOM 263 CA LYS A 18 4.623 -6.639 1.044 1.00 0.00 C ATOM 264 C LYS A 18 5.464 -6.967 2.265 1.00 0.00 C ATOM 265 O LYS A 18 6.043 -8.046 2.359 1.00 0.00 O ATOM 266 CB LYS A 18 5.471 -6.645 -0.244 1.00 0.00 C ATOM 267 CG LYS A 18 4.547 -6.609 -1.468 1.00 0.00 C ATOM 268 CD LYS A 18 5.271 -6.752 -2.813 1.00 0.00 C ATOM 269 CE LYS A 18 4.327 -6.706 -4.024 1.00 0.00 C ATOM 270 NZ LYS A 18 3.363 -7.832 -4.010 1.00 0.00 N ATOM 0 H LYS A 18 4.314 -4.584 0.859 1.00 0.00 H new ATOM 0 HA LYS A 18 3.889 -7.439 0.946 1.00 0.00 H new ATOM 0 HB2 LYS A 18 6.140 -5.784 -0.255 1.00 0.00 H new ATOM 0 HB3 LYS A 18 6.098 -7.536 -0.275 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.813 -7.410 -1.377 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.996 -5.669 -1.464 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.008 -5.955 -2.906 1.00 0.00 H new ATOM 0 HD3 LYS A 18 5.818 -7.695 -2.824 1.00 0.00 H new ATOM 0 HE2 LYS A 18 3.783 -5.761 -4.026 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.912 -6.739 -4.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 3.428 -8.356 -4.906 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.586 -8.470 -3.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.398 -7.461 -3.895 1.00 0.00 H new ATOM 284 N GLU A 19 5.498 -6.038 3.257 1.00 0.00 N ATOM 285 CA GLU A 19 5.984 -6.261 4.620 1.00 0.00 C ATOM 286 C GLU A 19 4.872 -6.802 5.527 1.00 0.00 C ATOM 287 O GLU A 19 5.140 -7.391 6.574 1.00 0.00 O ATOM 288 CB GLU A 19 6.609 -4.965 5.206 1.00 0.00 C ATOM 289 CG GLU A 19 7.441 -5.146 6.493 1.00 0.00 C ATOM 290 CD GLU A 19 8.094 -3.829 6.923 1.00 0.00 C ATOM 291 OE1 GLU A 19 7.880 -2.787 6.246 1.00 0.00 O ATOM 292 OE2 GLU A 19 8.823 -3.854 7.952 1.00 0.00 O ATOM 0 H GLU A 19 5.173 -5.082 3.111 1.00 0.00 H new ATOM 0 HA GLU A 19 6.767 -7.018 4.575 1.00 0.00 H new ATOM 0 HB2 GLU A 19 7.245 -4.514 4.444 1.00 0.00 H new ATOM 0 HB3 GLU A 19 5.806 -4.257 5.411 1.00 0.00 H new ATOM 0 HG2 GLU A 19 6.800 -5.515 7.294 1.00 0.00 H new ATOM 0 HG3 GLU A 19 8.211 -5.899 6.328 1.00 0.00 H new ATOM 299 N LEU A 20 3.587 -6.621 5.104 1.00 0.00 N ATOM 300 CA LEU A 20 2.364 -7.064 5.761 1.00 0.00 C ATOM 301 C LEU A 20 1.905 -8.413 5.223 1.00 0.00 C ATOM 302 O LEU A 20 1.882 -9.404 5.951 1.00 0.00 O ATOM 303 CB LEU A 20 1.205 -6.037 5.562 1.00 0.00 C ATOM 304 CG LEU A 20 1.282 -4.740 6.402 1.00 0.00 C ATOM 305 CD1 LEU A 20 0.078 -3.830 6.095 1.00 0.00 C ATOM 306 CD2 LEU A 20 1.411 -4.985 7.918 1.00 0.00 C ATOM 0 H LEU A 20 3.387 -6.126 4.235 1.00 0.00 H new ATOM 0 HA LEU A 20 2.597 -7.151 6.822 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.172 -5.760 4.508 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.263 -6.536 5.790 1.00 0.00 H new ATOM 0 HG LEU A 20 2.203 -4.239 6.105 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.146 -2.922 6.694 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.080 -3.568 5.037 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -0.846 -4.355 6.337 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.459 -4.028 8.438 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.546 -5.547 8.271 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.319 -5.553 8.119 1.00 0.00 H new ATOM 318 N TYR A 21 1.491 -8.446 3.925 1.00 0.00 N ATOM 319 CA TYR A 21 0.786 -9.519 3.235 1.00 0.00 C ATOM 320 C TYR A 21 1.736 -10.445 2.490 1.00 0.00 C ATOM 321 O TYR A 21 1.320 -11.508 2.030 1.00 0.00 O ATOM 322 CB TYR A 21 -0.286 -8.958 2.249 1.00 0.00 C ATOM 323 CG TYR A 21 -1.416 -8.308 3.012 1.00 0.00 C ATOM 324 CD1 TYR A 21 -1.351 -6.971 3.447 1.00 0.00 C ATOM 325 CD2 TYR A 21 -2.571 -9.055 3.305 1.00 0.00 C ATOM 326 CE1 TYR A 21 -2.411 -6.404 4.167 1.00 0.00 C ATOM 327 CE2 TYR A 21 -3.646 -8.479 3.994 1.00 0.00 C ATOM 328 CZ TYR A 21 -3.567 -7.150 4.425 1.00 0.00 C ATOM 329 OH TYR A 21 -4.646 -6.563 5.123 1.00 0.00 O ATOM 0 H TYR A 21 1.663 -7.655 3.304 1.00 0.00 H new ATOM 0 HA TYR A 21 0.283 -10.100 4.008 1.00 0.00 H new ATOM 0 HB2 TYR A 21 0.173 -8.232 1.578 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -0.675 -9.765 1.628 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -0.477 -6.377 3.224 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -2.630 -10.088 2.994 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -2.336 -5.388 4.524 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -4.535 -9.060 4.192 1.00 0.00 H new ATOM 0 HH TYR A 21 -5.370 -7.217 5.217 1.00 0.00 H new ATOM 339 N GLY A 22 3.045 -10.075 2.383 1.00 0.00 N ATOM 340 CA GLY A 22 4.130 -10.956 1.977 1.00 0.00 C ATOM 341 C GLY A 22 4.583 -10.729 0.561 1.00 0.00 C ATOM 342 O GLY A 22 5.627 -10.128 0.317 1.00 0.00 O ATOM 0 H GLY A 22 3.361 -9.127 2.587 1.00 0.00 H new ATOM 0 HA2 GLY A 22 4.976 -10.812 2.649 1.00 0.00 H new ATOM 0 HA3 GLY A 22 3.808 -11.992 2.086 1.00 0.00 H new ATOM 346 N SER A 23 3.801 -11.253 -0.413 1.00 0.00 N ATOM 347 CA SER A 23 4.114 -11.233 -1.827 1.00 0.00 C ATOM 348 C SER A 23 2.791 -11.286 -2.566 1.00 0.00 C ATOM 349 O SER A 23 2.743 -11.126 -3.785 1.00 0.00 O ATOM 350 CB SER A 23 5.055 -12.410 -2.241 1.00 0.00 C ATOM 351 OG SER A 23 5.604 -12.255 -3.548 1.00 0.00 O ATOM 0 H SER A 23 2.912 -11.711 -0.210 1.00 0.00 H new ATOM 0 HA SER A 23 4.664 -10.327 -2.080 1.00 0.00 H new ATOM 0 HB2 SER A 23 5.868 -12.488 -1.519 1.00 0.00 H new ATOM 0 HB3 SER A 23 4.498 -13.346 -2.196 1.00 0.00 H new ATOM 0 HG SER A 23 4.936 -11.846 -4.137 1.00 0.00 H new ATOM 357 N SER A 24 1.674 -11.495 -1.811 1.00 0.00 N ATOM 358 CA SER A 24 0.301 -11.491 -2.274 1.00 0.00 C ATOM 359 C SER A 24 -0.315 -10.221 -1.714 1.00 0.00 C ATOM 360 O SER A 24 -1.137 -10.271 -0.802 1.00 0.00 O ATOM 361 CB SER A 24 -0.458 -12.771 -1.809 1.00 0.00 C ATOM 362 OG SER A 24 -1.744 -12.906 -2.411 1.00 0.00 O ATOM 0 H SER A 24 1.738 -11.679 -0.810 1.00 0.00 H new ATOM 0 HA SER A 24 0.240 -11.505 -3.362 1.00 0.00 H new ATOM 0 HB2 SER A 24 0.142 -13.649 -2.047 1.00 0.00 H new ATOM 0 HB3 SER A 24 -0.571 -12.746 -0.725 1.00 0.00 H new ATOM 0 HG SER A 24 -2.173 -13.725 -2.085 1.00 0.00 H new ATOM 368 N ALA A 25 0.106 -9.050 -2.263 1.00 0.00 N ATOM 369 CA ALA A 25 -0.317 -7.730 -1.857 1.00 0.00 C ATOM 370 C ALA A 25 -0.804 -7.026 -3.091 1.00 0.00 C ATOM 371 O ALA A 25 -0.071 -6.906 -4.072 1.00 0.00 O ATOM 372 CB ALA A 25 0.843 -6.907 -1.254 1.00 0.00 C ATOM 0 H ALA A 25 0.777 -9.026 -3.031 1.00 0.00 H new ATOM 0 HA ALA A 25 -1.089 -7.824 -1.093 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.478 -5.922 -0.963 1.00 0.00 H new ATOM 0 HB2 ALA A 25 1.237 -7.421 -0.377 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.634 -6.796 -1.995 1.00 0.00 H new ATOM 378 N GLY A 26 -2.058 -6.498 -3.038 1.00 0.00 N ATOM 379 CA GLY A 26 -2.652 -5.629 -4.036 1.00 0.00 C ATOM 380 C GLY A 26 -2.526 -4.222 -3.526 1.00 0.00 C ATOM 381 O GLY A 26 -3.437 -3.681 -2.907 1.00 0.00 O ATOM 0 H GLY A 26 -2.689 -6.687 -2.260 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -2.144 -5.739 -4.994 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -3.698 -5.888 -4.199 1.00 0.00 H new ATOM 385 N ALA A 27 -1.339 -3.603 -3.760 1.00 0.00 N ATOM 386 CA ALA A 27 -0.929 -2.327 -3.208 1.00 0.00 C ATOM 387 C ALA A 27 -1.313 -1.214 -4.155 1.00 0.00 C ATOM 388 O ALA A 27 -0.827 -1.146 -5.283 1.00 0.00 O ATOM 389 CB ALA A 27 0.591 -2.292 -2.971 1.00 0.00 C ATOM 0 H ALA A 27 -0.628 -4.013 -4.365 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.434 -2.191 -2.252 1.00 0.00 H new ATOM 0 HB1 ALA A 27 0.872 -1.324 -2.557 1.00 0.00 H new ATOM 0 HB2 ALA A 27 0.868 -3.081 -2.272 1.00 0.00 H new ATOM 0 HB3 ALA A 27 1.110 -2.447 -3.917 1.00 0.00 H new ATOM 395 N LYS A 28 -2.241 -0.335 -3.692 1.00 0.00 N ATOM 396 CA LYS A 28 -2.901 0.683 -4.475 1.00 0.00 C ATOM 397 C LYS A 28 -2.623 1.942 -3.738 1.00 0.00 C ATOM 398 O LYS A 28 -2.553 1.939 -2.513 1.00 0.00 O ATOM 399 CB LYS A 28 -4.441 0.503 -4.509 1.00 0.00 C ATOM 400 CG LYS A 28 -4.888 -0.893 -4.942 1.00 0.00 C ATOM 401 CD LYS A 28 -4.548 -1.279 -6.389 1.00 0.00 C ATOM 402 CE LYS A 28 -4.891 -2.738 -6.726 1.00 0.00 C ATOM 403 NZ LYS A 28 -6.338 -3.009 -6.565 1.00 0.00 N ATOM 0 H LYS A 28 -2.546 -0.337 -2.719 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.547 0.656 -5.506 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -4.844 0.713 -3.518 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -4.869 1.239 -5.190 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -4.434 -1.624 -4.273 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -5.967 -0.967 -4.809 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -5.087 -0.620 -7.070 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -3.484 -1.114 -6.561 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -4.591 -2.955 -7.751 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -4.321 -3.405 -6.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -6.547 -3.977 -6.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -6.601 -2.907 -5.564 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -6.884 -2.333 -7.137 1.00 0.00 H new ATOM 417 N CYS A 29 -2.486 3.065 -4.465 1.00 0.00 N ATOM 418 CA CYS A 29 -2.164 4.308 -3.806 1.00 0.00 C ATOM 419 C CYS A 29 -2.856 5.393 -4.573 1.00 0.00 C ATOM 420 O CYS A 29 -2.750 5.479 -5.796 1.00 0.00 O ATOM 421 CB CYS A 29 -0.633 4.557 -3.698 1.00 0.00 C ATOM 422 SG CYS A 29 -0.178 5.131 -2.040 1.00 0.00 S ATOM 0 H CYS A 29 -2.593 3.122 -5.478 1.00 0.00 H new ATOM 0 HA CYS A 29 -2.509 4.281 -2.772 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -0.095 3.637 -3.928 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -0.329 5.297 -4.438 1.00 0.00 H new ATOM 427 N MET A 30 -3.564 6.277 -3.821 1.00 0.00 N ATOM 428 CA MET A 30 -4.181 7.496 -4.297 1.00 0.00 C ATOM 429 C MET A 30 -3.341 8.601 -3.694 1.00 0.00 C ATOM 430 O MET A 30 -3.678 9.088 -2.614 1.00 0.00 O ATOM 431 CB MET A 30 -5.662 7.626 -3.848 1.00 0.00 C ATOM 432 CG MET A 30 -6.600 6.610 -4.535 1.00 0.00 C ATOM 433 SD MET A 30 -6.679 6.711 -6.356 1.00 0.00 S ATOM 434 CE MET A 30 -7.458 8.346 -6.497 1.00 0.00 C ATOM 0 H MET A 30 -3.714 6.131 -2.823 1.00 0.00 H new ATOM 0 HA MET A 30 -4.211 7.527 -5.386 1.00 0.00 H new ATOM 0 HB2 MET A 30 -5.720 7.491 -2.768 1.00 0.00 H new ATOM 0 HB3 MET A 30 -6.012 8.636 -4.062 1.00 0.00 H new ATOM 0 HG2 MET A 30 -6.281 5.605 -4.259 1.00 0.00 H new ATOM 0 HG3 MET A 30 -7.606 6.746 -4.138 1.00 0.00 H new ATOM 0 HE1 MET A 30 -7.803 8.497 -7.520 1.00 0.00 H new ATOM 0 HE2 MET A 30 -8.306 8.405 -5.815 1.00 0.00 H new ATOM 0 HE3 MET A 30 -6.732 9.118 -6.241 1.00 0.00 H new ATOM 444 N ASN A 31 -2.201 8.964 -4.386 1.00 0.00 N ATOM 445 CA ASN A 31 -1.141 9.963 -4.174 1.00 0.00 C ATOM 446 C ASN A 31 -1.185 10.844 -2.931 1.00 0.00 C ATOM 447 O ASN A 31 -1.390 12.055 -2.992 1.00 0.00 O ATOM 448 CB ASN A 31 -0.851 10.789 -5.473 1.00 0.00 C ATOM 449 CG ASN A 31 -2.081 11.529 -6.042 1.00 0.00 C ATOM 450 OD1 ASN A 31 -2.286 12.716 -5.760 1.00 0.00 O ATOM 451 ND2 ASN A 31 -2.891 10.809 -6.877 1.00 0.00 N ATOM 0 H ASN A 31 -1.996 8.459 -5.248 1.00 0.00 H new ATOM 0 HA ASN A 31 -0.293 9.321 -3.937 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -0.069 11.518 -5.259 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -0.460 10.117 -6.237 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -3.708 11.249 -7.299 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -2.677 9.832 -7.077 1.00 0.00 H new ATOM 458 N GLY A 32 -1.040 10.184 -1.758 1.00 0.00 N ATOM 459 CA GLY A 32 -1.411 10.765 -0.499 1.00 0.00 C ATOM 460 C GLY A 32 -1.453 9.689 0.538 1.00 0.00 C ATOM 461 O GLY A 32 -0.929 9.912 1.623 1.00 0.00 O ATOM 0 H GLY A 32 -0.662 9.239 -1.685 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -0.695 11.535 -0.214 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -2.384 11.249 -0.580 1.00 0.00 H new ATOM 465 N LYS A 33 -2.101 8.514 0.262 1.00 0.00 N ATOM 466 CA LYS A 33 -2.253 7.425 1.229 1.00 0.00 C ATOM 467 C LYS A 33 -2.407 6.114 0.488 1.00 0.00 C ATOM 468 O LYS A 33 -2.846 6.071 -0.659 1.00 0.00 O ATOM 469 CB LYS A 33 -3.452 7.585 2.210 1.00 0.00 C ATOM 470 CG LYS A 33 -3.134 8.533 3.383 1.00 0.00 C ATOM 471 CD LYS A 33 -4.244 8.633 4.445 1.00 0.00 C ATOM 472 CE LYS A 33 -4.572 7.312 5.156 1.00 0.00 C ATOM 473 NZ LYS A 33 -5.559 7.519 6.241 1.00 0.00 N ATOM 0 H LYS A 33 -2.526 8.315 -0.644 1.00 0.00 H new ATOM 0 HA LYS A 33 -1.351 7.448 1.840 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -4.315 7.965 1.664 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.729 6.607 2.603 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -2.216 8.197 3.866 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -2.939 9.529 2.985 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -3.948 9.369 5.193 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -5.150 9.009 3.970 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -4.965 6.596 4.435 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -3.659 6.881 5.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -5.762 6.610 6.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -5.172 8.185 6.940 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -6.437 7.908 5.842 1.00 0.00 H new ATOM 487 N CYS A 34 -2.028 5.010 1.197 1.00 0.00 N ATOM 488 CA CYS A 34 -1.797 3.650 0.736 1.00 0.00 C ATOM 489 C CYS A 34 -2.914 2.743 1.204 1.00 0.00 C ATOM 490 O CYS A 34 -3.543 2.981 2.232 1.00 0.00 O ATOM 491 CB CYS A 34 -0.408 3.191 1.302 1.00 0.00 C ATOM 492 SG CYS A 34 0.174 1.475 1.060 1.00 0.00 S ATOM 0 H CYS A 34 -1.867 5.082 2.202 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.784 3.603 -0.353 1.00 0.00 H new ATOM 0 HB2 CYS A 34 0.347 3.850 0.873 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.421 3.377 2.376 1.00 0.00 H new ATOM 497 N LYS A 35 -3.161 1.656 0.420 1.00 0.00 N ATOM 498 CA LYS A 35 -4.130 0.616 0.665 1.00 0.00 C ATOM 499 C LYS A 35 -3.422 -0.691 0.424 1.00 0.00 C ATOM 500 O LYS A 35 -2.654 -0.814 -0.527 1.00 0.00 O ATOM 501 CB LYS A 35 -5.306 0.723 -0.330 1.00 0.00 C ATOM 502 CG LYS A 35 -6.259 1.875 0.015 1.00 0.00 C ATOM 503 CD LYS A 35 -7.416 2.055 -0.979 1.00 0.00 C ATOM 504 CE LYS A 35 -7.006 2.574 -2.366 1.00 0.00 C ATOM 505 NZ LYS A 35 -6.197 3.813 -2.273 1.00 0.00 N ATOM 0 H LYS A 35 -2.644 1.499 -0.445 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.525 0.697 1.678 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -4.915 0.868 -1.337 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -5.861 -0.215 -0.335 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -6.672 1.704 1.009 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -5.688 2.802 0.062 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -7.922 1.098 -1.101 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -8.141 2.746 -0.549 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -6.435 1.806 -2.888 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -7.899 2.767 -2.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -5.757 4.010 -3.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -6.810 4.609 -2.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -5.455 3.690 -1.555 1.00 0.00 H new ATOM 519 N CYS A 36 -3.693 -1.710 1.283 1.00 0.00 N ATOM 520 CA CYS A 36 -3.123 -3.043 1.191 1.00 0.00 C ATOM 521 C CYS A 36 -4.242 -4.044 1.102 1.00 0.00 C ATOM 522 O CYS A 36 -4.978 -4.261 2.062 1.00 0.00 O ATOM 523 CB CYS A 36 -2.234 -3.432 2.396 1.00 0.00 C ATOM 524 SG CYS A 36 -0.868 -2.291 2.695 1.00 0.00 S ATOM 0 H CYS A 36 -4.332 -1.604 2.071 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.488 -3.044 0.305 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -2.854 -3.483 3.291 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -1.831 -4.431 2.230 1.00 0.00 H new ATOM 529 N TYR A 37 -4.356 -4.711 -0.074 1.00 0.00 N ATOM 530 CA TYR A 37 -5.299 -5.752 -0.387 1.00 0.00 C ATOM 531 C TYR A 37 -4.494 -7.032 -0.545 1.00 0.00 C ATOM 532 O TYR A 37 -3.457 -7.202 0.096 1.00 0.00 O ATOM 533 CB TYR A 37 -6.060 -5.376 -1.687 1.00 0.00 C ATOM 534 CG TYR A 37 -6.945 -4.172 -1.444 1.00 0.00 C ATOM 535 CD1 TYR A 37 -8.084 -4.311 -0.634 1.00 0.00 C ATOM 536 CD2 TYR A 37 -6.659 -2.904 -1.993 1.00 0.00 C ATOM 537 CE1 TYR A 37 -8.917 -3.218 -0.372 1.00 0.00 C ATOM 538 CE2 TYR A 37 -7.511 -1.817 -1.763 1.00 0.00 C ATOM 539 CZ TYR A 37 -8.638 -1.971 -0.944 1.00 0.00 C ATOM 540 OH TYR A 37 -9.499 -0.882 -0.684 1.00 0.00 O ATOM 0 H TYR A 37 -3.742 -4.504 -0.862 1.00 0.00 H new ATOM 0 HA TYR A 37 -6.048 -5.885 0.393 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -5.349 -5.159 -2.484 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -6.664 -6.220 -2.020 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -8.320 -5.275 -0.208 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -5.774 -2.771 -2.597 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -9.776 -3.336 0.272 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -7.300 -0.860 -2.217 1.00 0.00 H new ATOM 0 HH TYR A 37 -9.903 -0.988 0.203 1.00 0.00 H new