USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 283 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 31 ASN : amide:sc= 0.979 K(o=3.3,f=-5.7!) USER MOD Set 1.2: A 35 LYS NZ :NH3+ 167:sc= 2.3 (180deg=1.24) USER MOD Set 2.1: A 28 LYS NZ :NH3+ 156:sc= 0.675 (180deg=0) USER MOD Set 2.2: A 37 TYR OH : rot 180:sc= 0.573 USER MOD Set 3.1: A 6 LYS NZ :NH3+ -162:sc= 2.33 (180deg=1.01) USER MOD Set 3.2: A 8 THR OG1 : rot 70:sc= 1.56 USER MOD Set 3.3: A 12 GLN : amide:sc= 0.806 K(o=4.7,f=0.53!) USER MOD Single : A 9 SER OG : rot 41:sc= 0.824 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -175:sc= 2.3 (180deg=2.2) USER MOD Single : A 20 GLN :FLIP amide:sc= 0.577 F(o=0,f=0.58) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 162:sc= 1.33 (180deg=-0.142) USER MOD ----------------------------------------------------------------- ATOM 17 N VAL A 2 2.913 2.285 -2.420 1.00 1.00 N ATOM 18 CA VAL A 2 3.018 3.622 -2.919 1.00 1.00 C ATOM 19 C VAL A 2 3.037 3.290 -4.380 1.00 1.00 C ATOM 20 O VAL A 2 3.619 2.285 -4.783 1.00 1.00 O ATOM 21 CB VAL A 2 4.306 4.347 -2.537 1.00 1.00 C ATOM 22 CG1 VAL A 2 4.353 5.748 -3.185 1.00 1.00 C ATOM 23 CG2 VAL A 2 4.391 4.465 -1.004 1.00 1.00 C ATOM 0 HA VAL A 2 2.245 4.295 -2.548 1.00 1.00 H new ATOM 0 HB VAL A 2 5.158 3.775 -2.903 1.00 1.00 H new ATOM 0 HG11 VAL A 2 5.278 6.249 -2.901 1.00 1.00 H new ATOM 0 HG12 VAL A 2 4.312 5.649 -4.270 1.00 1.00 H new ATOM 0 HG13 VAL A 2 3.502 6.336 -2.842 1.00 1.00 H new ATOM 0 HG21 VAL A 2 5.310 4.982 -0.729 1.00 1.00 H new ATOM 0 HG22 VAL A 2 3.534 5.027 -0.634 1.00 1.00 H new ATOM 0 HG23 VAL A 2 4.389 3.469 -0.562 1.00 1.00 H new ATOM 33 N ILE A 3 2.331 4.071 -5.172 1.00 1.00 N ATOM 34 CA ILE A 3 2.212 4.037 -6.573 1.00 1.00 C ATOM 35 C ILE A 3 2.355 5.494 -6.923 1.00 1.00 C ATOM 36 O ILE A 3 2.046 6.385 -6.131 1.00 1.00 O ATOM 37 CB ILE A 3 0.822 3.585 -7.000 1.00 1.00 C ATOM 38 CG1 ILE A 3 -0.207 3.571 -5.848 1.00 1.00 C ATOM 39 CG2 ILE A 3 0.977 2.209 -7.675 1.00 1.00 C ATOM 40 CD1 ILE A 3 -1.639 3.387 -6.359 1.00 1.00 C ATOM 0 H ILE A 3 1.770 4.826 -4.778 1.00 1.00 H new ATOM 0 HA ILE A 3 2.926 3.360 -7.043 1.00 1.00 H new ATOM 0 HB ILE A 3 0.407 4.308 -7.702 1.00 1.00 H new ATOM 0 HG12 ILE A 3 0.036 2.766 -5.154 1.00 1.00 H new ATOM 0 HG13 ILE A 3 -0.139 4.505 -5.290 1.00 1.00 H new ATOM 0 HG21 ILE A 3 -0.000 1.849 -7.996 1.00 1.00 H new ATOM 0 HG22 ILE A 3 1.633 2.300 -8.541 1.00 1.00 H new ATOM 0 HG23 ILE A 3 1.408 1.502 -6.966 1.00 1.00 H new ATOM 0 HD11 ILE A 3 -2.329 3.383 -5.515 1.00 1.00 H new ATOM 0 HD12 ILE A 3 -1.893 4.206 -7.032 1.00 1.00 H new ATOM 0 HD13 ILE A 3 -1.715 2.441 -6.894 1.00 1.00 H new ATOM 52 N ASP A 4 2.770 5.757 -8.156 1.00 1.00 N ATOM 53 CA ASP A 4 2.871 7.057 -8.753 1.00 1.00 C ATOM 54 C ASP A 4 1.606 7.393 -9.528 1.00 1.00 C ATOM 55 O ASP A 4 1.576 7.822 -10.678 1.00 1.00 O ATOM 56 CB ASP A 4 4.177 7.221 -9.564 1.00 1.00 C ATOM 57 CG ASP A 4 4.726 8.594 -9.282 1.00 1.00 C ATOM 58 OD1 ASP A 4 3.957 9.595 -9.333 1.00 1.00 O ATOM 59 OD2 ASP A 4 5.926 8.717 -8.917 1.00 1.00 O ATOM 0 H ASP A 4 3.059 5.015 -8.793 1.00 1.00 H new ATOM 0 HA ASP A 4 2.945 7.801 -7.960 1.00 1.00 H new ATOM 0 HB2 ASP A 4 4.900 6.456 -9.282 1.00 1.00 H new ATOM 0 HB3 ASP A 4 3.983 7.099 -10.630 1.00 1.00 H new ATOM 64 N VAL A 5 0.483 7.225 -8.825 1.00 1.00 N ATOM 65 CA VAL A 5 -0.775 7.810 -9.195 1.00 1.00 C ATOM 66 C VAL A 5 -0.800 9.149 -8.498 1.00 1.00 C ATOM 67 O VAL A 5 -0.984 9.238 -7.281 1.00 1.00 O ATOM 68 CB VAL A 5 -1.985 6.971 -8.802 1.00 1.00 C ATOM 69 CG1 VAL A 5 -3.293 7.719 -9.149 1.00 1.00 C ATOM 70 CG2 VAL A 5 -1.927 5.634 -9.567 1.00 1.00 C ATOM 0 H VAL A 5 0.439 6.667 -7.972 1.00 1.00 H new ATOM 0 HA VAL A 5 -0.848 7.889 -10.280 1.00 1.00 H new ATOM 0 HB VAL A 5 -1.969 6.788 -7.728 1.00 1.00 H new ATOM 0 HG11 VAL A 5 -4.149 7.108 -8.863 1.00 1.00 H new ATOM 0 HG12 VAL A 5 -3.326 8.665 -8.608 1.00 1.00 H new ATOM 0 HG13 VAL A 5 -3.328 7.913 -10.221 1.00 1.00 H new ATOM 0 HG21 VAL A 5 -2.787 5.022 -9.296 1.00 1.00 H new ATOM 0 HG22 VAL A 5 -1.943 5.828 -10.640 1.00 1.00 H new ATOM 0 HG23 VAL A 5 -1.010 5.106 -9.307 1.00 1.00 H new ATOM 80 N LYS A 6 -0.547 10.247 -9.239 1.00 1.00 N ATOM 81 CA LYS A 6 -0.481 11.546 -8.609 1.00 1.00 C ATOM 82 C LYS A 6 -1.844 12.076 -8.226 1.00 1.00 C ATOM 83 O LYS A 6 -2.835 12.003 -8.952 1.00 1.00 O ATOM 84 CB LYS A 6 0.379 12.597 -9.346 1.00 1.00 C ATOM 85 CG LYS A 6 -0.312 13.487 -10.393 1.00 1.00 C ATOM 86 CD LYS A 6 -0.825 14.807 -9.773 1.00 1.00 C ATOM 87 CE LYS A 6 -2.249 15.187 -10.190 1.00 1.00 C ATOM 88 NZ LYS A 6 -2.748 16.270 -9.318 1.00 1.00 N ATOM 0 H LYS A 6 -0.391 10.245 -10.247 1.00 1.00 H new ATOM 0 HA LYS A 6 0.066 11.361 -7.685 1.00 1.00 H new ATOM 0 HB2 LYS A 6 0.826 13.249 -8.596 1.00 1.00 H new ATOM 0 HB3 LYS A 6 1.197 12.073 -9.840 1.00 1.00 H new ATOM 0 HG2 LYS A 6 0.387 13.711 -11.199 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -1.147 12.945 -10.837 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -0.787 14.724 -8.687 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -0.149 15.614 -10.055 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -2.260 15.510 -11.231 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -2.904 14.318 -10.119 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -3.785 16.321 -9.386 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -2.475 16.077 -8.333 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -2.337 17.176 -9.620 1.00 1.00 H new ATOM 102 N CYS A 7 -1.921 12.628 -7.017 1.00 1.00 N ATOM 103 CA CYS A 7 -3.185 13.026 -6.435 1.00 1.00 C ATOM 104 C CYS A 7 -3.473 14.507 -6.534 1.00 1.00 C ATOM 105 O CYS A 7 -2.609 15.370 -6.684 1.00 1.00 O ATOM 106 CB CYS A 7 -3.389 12.516 -4.986 1.00 1.00 C ATOM 107 SG CYS A 7 -1.898 12.560 -3.958 1.00 1.00 S ATOM 0 H CYS A 7 -1.111 12.808 -6.423 1.00 1.00 H new ATOM 0 HA CYS A 7 -3.923 12.524 -7.061 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -4.163 13.117 -4.508 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -3.759 11.491 -5.023 1.00 1.00 H new ATOM 112 N THR A 8 -4.775 14.815 -6.522 1.00 1.00 N ATOM 113 CA THR A 8 -5.351 16.152 -6.456 1.00 1.00 C ATOM 114 C THR A 8 -6.363 16.167 -5.328 1.00 1.00 C ATOM 115 O THR A 8 -7.081 17.129 -5.081 1.00 1.00 O ATOM 116 CB THR A 8 -6.055 16.580 -7.748 1.00 1.00 C ATOM 117 OG1 THR A 8 -5.474 15.940 -8.881 1.00 1.00 O ATOM 118 CG2 THR A 8 -5.893 18.090 -7.946 1.00 1.00 C ATOM 0 H THR A 8 -5.492 14.091 -6.561 1.00 1.00 H new ATOM 0 HA THR A 8 -4.533 16.854 -6.295 1.00 1.00 H new ATOM 0 HB THR A 8 -7.105 16.302 -7.660 1.00 1.00 H new ATOM 0 HG1 THR A 8 -5.693 14.985 -8.865 1.00 1.00 H new ATOM 0 HG21 THR A 8 -6.394 18.392 -8.865 1.00 1.00 H new ATOM 0 HG22 THR A 8 -6.336 18.617 -7.101 1.00 1.00 H new ATOM 0 HG23 THR A 8 -4.833 18.337 -8.013 1.00 1.00 H new ATOM 126 N SER A 9 -6.468 15.035 -4.615 1.00 1.00 N ATOM 127 CA SER A 9 -7.361 14.821 -3.499 1.00 1.00 C ATOM 128 C SER A 9 -7.027 13.427 -3.025 1.00 1.00 C ATOM 129 O SER A 9 -6.535 12.654 -3.847 1.00 1.00 O ATOM 130 CB SER A 9 -8.852 14.784 -3.925 1.00 1.00 C ATOM 131 OG SER A 9 -9.424 16.085 -3.956 1.00 1.00 O ATOM 0 H SER A 9 -5.900 14.214 -4.822 1.00 1.00 H new ATOM 0 HA SER A 9 -7.239 15.619 -2.767 1.00 1.00 H new ATOM 0 HB2 SER A 9 -8.937 14.326 -4.910 1.00 1.00 H new ATOM 0 HB3 SER A 9 -9.413 14.157 -3.232 1.00 1.00 H new ATOM 0 HG SER A 9 -8.783 16.715 -4.347 1.00 1.00 H new ATOM 137 N PRO A 10 -7.275 12.998 -1.796 1.00 1.00 N ATOM 138 CA PRO A 10 -7.032 11.612 -1.388 1.00 1.00 C ATOM 139 C PRO A 10 -8.013 10.655 -2.023 1.00 1.00 C ATOM 140 O PRO A 10 -7.715 9.475 -2.163 1.00 1.00 O ATOM 141 CB PRO A 10 -7.207 11.659 0.130 1.00 1.00 C ATOM 142 CG PRO A 10 -8.123 12.860 0.391 1.00 1.00 C ATOM 143 CD PRO A 10 -7.682 13.851 -0.674 1.00 1.00 C ATOM 0 HA PRO A 10 -6.052 11.250 -1.698 1.00 1.00 H new ATOM 0 HB2 PRO A 10 -7.651 10.736 0.504 1.00 1.00 H new ATOM 0 HB3 PRO A 10 -6.248 11.778 0.634 1.00 1.00 H new ATOM 0 HG2 PRO A 10 -9.176 12.597 0.289 1.00 1.00 H new ATOM 0 HG3 PRO A 10 -7.991 13.260 1.396 1.00 1.00 H new ATOM 0 HD2 PRO A 10 -8.493 14.523 -0.956 1.00 1.00 H new ATOM 0 HD3 PRO A 10 -6.858 14.474 -0.325 1.00 1.00 H new ATOM 151 N LYS A 11 -9.193 11.138 -2.440 1.00 1.00 N ATOM 152 CA LYS A 11 -10.271 10.311 -2.963 1.00 1.00 C ATOM 153 C LYS A 11 -9.855 9.483 -4.171 1.00 1.00 C ATOM 154 O LYS A 11 -10.120 8.290 -4.265 1.00 1.00 O ATOM 155 CB LYS A 11 -11.572 11.142 -3.209 1.00 1.00 C ATOM 156 CG LYS A 11 -11.556 12.098 -4.420 1.00 1.00 C ATOM 157 CD LYS A 11 -12.797 13.014 -4.552 1.00 1.00 C ATOM 158 CE LYS A 11 -12.826 14.209 -3.585 1.00 1.00 C ATOM 159 NZ LYS A 11 -13.964 15.111 -3.892 1.00 1.00 N ATOM 0 H LYS A 11 -9.421 12.132 -2.420 1.00 1.00 H new ATOM 0 HA LYS A 11 -10.509 9.583 -2.188 1.00 1.00 H new ATOM 0 HB2 LYS A 11 -12.403 10.447 -3.333 1.00 1.00 H new ATOM 0 HB3 LYS A 11 -11.777 11.728 -2.313 1.00 1.00 H new ATOM 0 HG2 LYS A 11 -10.667 12.725 -4.356 1.00 1.00 H new ATOM 0 HG3 LYS A 11 -11.463 11.505 -5.330 1.00 1.00 H new ATOM 0 HD2 LYS A 11 -12.845 13.391 -5.574 1.00 1.00 H new ATOM 0 HD3 LYS A 11 -13.692 12.414 -4.391 1.00 1.00 H new ATOM 0 HE2 LYS A 11 -12.908 13.850 -2.559 1.00 1.00 H new ATOM 0 HE3 LYS A 11 -11.889 14.762 -3.655 1.00 1.00 H new ATOM 0 HZ1 LYS A 11 -13.963 15.910 -3.226 1.00 1.00 H new ATOM 0 HZ2 LYS A 11 -13.870 15.470 -4.864 1.00 1.00 H new ATOM 0 HZ3 LYS A 11 -14.857 14.586 -3.801 1.00 1.00 H new ATOM 173 N GLN A 12 -9.094 10.104 -5.088 1.00 1.00 N ATOM 174 CA GLN A 12 -8.600 9.449 -6.292 1.00 1.00 C ATOM 175 C GLN A 12 -7.518 8.402 -6.057 1.00 1.00 C ATOM 176 O GLN A 12 -7.140 7.679 -6.969 1.00 1.00 O ATOM 177 CB GLN A 12 -8.149 10.452 -7.383 1.00 1.00 C ATOM 178 CG GLN A 12 -6.813 11.177 -7.099 1.00 1.00 C ATOM 179 CD GLN A 12 -6.434 12.093 -8.260 1.00 1.00 C ATOM 180 OE1 GLN A 12 -6.472 13.319 -8.129 1.00 1.00 O ATOM 181 NE2 GLN A 12 -6.033 11.500 -9.402 1.00 1.00 N ATOM 0 H GLN A 12 -8.808 11.080 -5.006 1.00 1.00 H new ATOM 0 HA GLN A 12 -9.473 8.908 -6.656 1.00 1.00 H new ATOM 0 HB2 GLN A 12 -8.061 9.919 -8.330 1.00 1.00 H new ATOM 0 HB3 GLN A 12 -8.930 11.201 -7.511 1.00 1.00 H new ATOM 0 HG2 GLN A 12 -6.899 11.761 -6.183 1.00 1.00 H new ATOM 0 HG3 GLN A 12 -6.024 10.443 -6.937 1.00 1.00 H new ATOM 0 HE21 GLN A 12 -6.016 10.482 -9.470 1.00 1.00 H new ATOM 0 HE22 GLN A 12 -5.746 12.069 -10.199 1.00 1.00 H new ATOM 190 N CYS A 13 -7.007 8.277 -4.816 1.00 1.00 N ATOM 191 CA CYS A 13 -6.102 7.206 -4.438 1.00 1.00 C ATOM 192 C CYS A 13 -6.891 5.939 -4.099 1.00 1.00 C ATOM 193 O CYS A 13 -6.421 4.814 -4.266 1.00 1.00 O ATOM 194 CB CYS A 13 -5.227 7.727 -3.265 1.00 1.00 C ATOM 195 SG CYS A 13 -3.971 6.629 -2.550 1.00 1.00 S ATOM 0 H CYS A 13 -7.219 8.924 -4.056 1.00 1.00 H new ATOM 0 HA CYS A 13 -5.442 6.925 -5.259 1.00 1.00 H new ATOM 0 HB2 CYS A 13 -4.719 8.628 -3.608 1.00 1.00 H new ATOM 0 HB3 CYS A 13 -5.899 8.026 -2.461 1.00 1.00 H new ATOM 200 N LEU A 14 -8.169 6.074 -3.673 1.00 1.00 N ATOM 201 CA LEU A 14 -8.969 4.948 -3.226 1.00 1.00 C ATOM 202 C LEU A 14 -9.295 3.930 -4.319 1.00 1.00 C ATOM 203 O LEU A 14 -9.071 2.747 -4.055 1.00 1.00 O ATOM 204 CB LEU A 14 -10.210 5.460 -2.442 1.00 1.00 C ATOM 205 CG LEU A 14 -10.973 4.453 -1.542 1.00 1.00 C ATOM 206 CD1 LEU A 14 -11.887 3.496 -2.322 1.00 1.00 C ATOM 207 CD2 LEU A 14 -10.045 3.685 -0.585 1.00 1.00 C ATOM 0 H LEU A 14 -8.657 6.969 -3.636 1.00 1.00 H new ATOM 0 HA LEU A 14 -8.358 4.365 -2.537 1.00 1.00 H new ATOM 0 HB2 LEU A 14 -9.888 6.291 -1.814 1.00 1.00 H new ATOM 0 HB3 LEU A 14 -10.918 5.863 -3.166 1.00 1.00 H new ATOM 0 HG LEU A 14 -11.629 5.073 -0.931 1.00 1.00 H new ATOM 0 HD11 LEU A 14 -12.387 2.822 -1.626 1.00 1.00 H new ATOM 0 HD12 LEU A 14 -12.634 4.071 -2.870 1.00 1.00 H new ATOM 0 HD13 LEU A 14 -11.290 2.915 -3.025 1.00 1.00 H new ATOM 0 HD21 LEU A 14 -10.635 2.996 0.019 1.00 1.00 H new ATOM 0 HD22 LEU A 14 -9.310 3.124 -1.163 1.00 1.00 H new ATOM 0 HD23 LEU A 14 -9.531 4.391 0.068 1.00 1.00 H new ATOM 219 N PRO A 15 -9.769 4.231 -5.532 1.00 1.00 N ATOM 220 CA PRO A 15 -9.937 3.215 -6.565 1.00 1.00 C ATOM 221 C PRO A 15 -8.644 2.530 -7.025 1.00 1.00 C ATOM 222 O PRO A 15 -8.780 1.324 -7.229 1.00 1.00 O ATOM 223 CB PRO A 15 -10.740 3.907 -7.683 1.00 1.00 C ATOM 224 CG PRO A 15 -10.598 5.418 -7.448 1.00 1.00 C ATOM 225 CD PRO A 15 -10.177 5.565 -5.982 1.00 1.00 C ATOM 0 HA PRO A 15 -10.476 2.352 -6.173 1.00 1.00 H new ATOM 0 HB2 PRO A 15 -10.357 3.629 -8.665 1.00 1.00 H new ATOM 0 HB3 PRO A 15 -11.787 3.606 -7.652 1.00 1.00 H new ATOM 0 HG2 PRO A 15 -9.853 5.851 -8.116 1.00 1.00 H new ATOM 0 HG3 PRO A 15 -11.538 5.935 -7.640 1.00 1.00 H new ATOM 0 HD2 PRO A 15 -9.357 6.276 -5.883 1.00 1.00 H new ATOM 0 HD3 PRO A 15 -11.001 5.943 -5.377 1.00 1.00 H new ATOM 233 N PRO A 16 -7.422 3.058 -7.196 1.00 1.00 N ATOM 234 CA PRO A 16 -6.253 2.221 -7.440 1.00 1.00 C ATOM 235 C PRO A 16 -5.887 1.383 -6.247 1.00 1.00 C ATOM 236 O PRO A 16 -5.496 0.228 -6.395 1.00 1.00 O ATOM 237 CB PRO A 16 -5.119 3.184 -7.814 1.00 1.00 C ATOM 238 CG PRO A 16 -5.620 4.584 -7.459 1.00 1.00 C ATOM 239 CD PRO A 16 -7.143 4.460 -7.486 1.00 1.00 C ATOM 0 HA PRO A 16 -6.454 1.505 -8.237 1.00 1.00 H new ATOM 0 HB2 PRO A 16 -4.208 2.945 -7.266 1.00 1.00 H new ATOM 0 HB3 PRO A 16 -4.881 3.112 -8.875 1.00 1.00 H new ATOM 0 HG2 PRO A 16 -5.264 4.897 -6.477 1.00 1.00 H new ATOM 0 HG3 PRO A 16 -5.269 5.326 -8.176 1.00 1.00 H new ATOM 0 HD2 PRO A 16 -7.604 5.114 -6.745 1.00 1.00 H new ATOM 0 HD3 PRO A 16 -7.544 4.748 -8.458 1.00 1.00 H new ATOM 247 N CYS A 17 -6.028 1.907 -5.025 1.00 1.00 N ATOM 248 CA CYS A 17 -5.828 1.120 -3.831 1.00 1.00 C ATOM 249 C CYS A 17 -6.739 -0.085 -3.778 1.00 1.00 C ATOM 250 O CYS A 17 -6.346 -1.192 -3.422 1.00 1.00 O ATOM 251 CB CYS A 17 -5.979 1.930 -2.530 1.00 1.00 C ATOM 252 SG CYS A 17 -4.738 3.243 -2.372 1.00 1.00 S ATOM 0 H CYS A 17 -6.282 2.879 -4.850 1.00 1.00 H new ATOM 0 HA CYS A 17 -4.794 0.783 -3.896 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -6.975 2.372 -2.496 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -5.899 1.256 -1.677 1.00 1.00 H new ATOM 257 N LYS A 18 -7.987 0.092 -4.213 1.00 1.00 N ATOM 258 CA LYS A 18 -8.963 -0.960 -4.354 1.00 1.00 C ATOM 259 C LYS A 18 -8.739 -1.960 -5.475 1.00 1.00 C ATOM 260 O LYS A 18 -9.367 -3.014 -5.524 1.00 1.00 O ATOM 261 CB LYS A 18 -10.387 -0.348 -4.475 1.00 1.00 C ATOM 262 CG LYS A 18 -11.464 -1.097 -3.678 1.00 1.00 C ATOM 263 CD LYS A 18 -11.792 -0.461 -2.312 1.00 1.00 C ATOM 264 CE LYS A 18 -10.567 -0.130 -1.445 1.00 1.00 C ATOM 265 NZ LYS A 18 -10.951 -0.027 -0.025 1.00 1.00 N ATOM 0 H LYS A 18 -8.347 1.007 -4.483 1.00 1.00 H new ATOM 0 HA LYS A 18 -8.847 -1.549 -3.444 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -10.355 0.688 -4.137 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -10.675 -0.331 -5.526 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -12.376 -1.143 -4.274 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -11.135 -2.124 -3.519 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -12.359 0.455 -2.480 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -12.440 -1.140 -1.757 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -9.808 -0.903 -1.567 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -10.123 0.808 -1.776 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -10.130 0.280 0.535 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -11.719 0.667 0.077 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -11.275 -0.955 0.315 1.00 1.00 H new ATOM 279 N ALA A 19 -7.830 -1.641 -6.400 1.00 1.00 N ATOM 280 CA ALA A 19 -7.619 -2.364 -7.644 1.00 1.00 C ATOM 281 C ALA A 19 -6.989 -3.722 -7.453 1.00 1.00 C ATOM 282 O ALA A 19 -7.223 -4.681 -8.186 1.00 1.00 O ATOM 283 CB ALA A 19 -6.676 -1.555 -8.549 1.00 1.00 C ATOM 0 H ALA A 19 -7.202 -0.844 -6.294 1.00 1.00 H new ATOM 0 HA ALA A 19 -8.607 -2.502 -8.083 1.00 1.00 H new ATOM 0 HB1 ALA A 19 -6.516 -2.095 -9.482 1.00 1.00 H new ATOM 0 HB2 ALA A 19 -7.122 -0.584 -8.763 1.00 1.00 H new ATOM 0 HB3 ALA A 19 -5.721 -1.412 -8.044 1.00 1.00 H new ATOM 289 N GLN A 20 -6.105 -3.776 -6.457 1.00 1.00 N ATOM 290 CA GLN A 20 -5.260 -4.898 -6.188 1.00 1.00 C ATOM 291 C GLN A 20 -4.661 -4.827 -4.805 1.00 1.00 C ATOM 292 O GLN A 20 -4.362 -5.845 -4.191 1.00 1.00 O ATOM 293 CB GLN A 20 -4.134 -5.058 -7.250 1.00 1.00 C ATOM 294 CG GLN A 20 -3.214 -3.821 -7.411 1.00 1.00 C ATOM 295 CD GLN A 20 -2.126 -4.022 -8.465 1.00 1.00 C ATOM 296 OE1 GLN A 20 -2.543 -4.309 -9.717 1.00 1.00 O flip ATOM 297 NE2 GLN A 20 -0.931 -3.911 -8.201 1.00 1.00 N flip ATOM 0 H GLN A 20 -5.967 -3.005 -5.804 1.00 1.00 H new ATOM 0 HA GLN A 20 -5.900 -5.779 -6.244 1.00 1.00 H new ATOM 0 HB2 GLN A 20 -3.520 -5.918 -6.982 1.00 1.00 H new ATOM 0 HB3 GLN A 20 -4.592 -5.281 -8.214 1.00 1.00 H new ATOM 0 HG2 GLN A 20 -3.820 -2.957 -7.682 1.00 1.00 H new ATOM 0 HG3 GLN A 20 -2.747 -3.595 -6.453 1.00 1.00 H new ATOM 0 HE21 GLN A 20 -0.637 -3.694 -7.249 1.00 1.00 H new ATOM 0 HE22 GLN A 20 -0.233 -4.036 -8.934 1.00 1.00 H new ATOM 306 N PHE A 21 -4.472 -3.614 -4.243 1.00 1.00 N ATOM 307 CA PHE A 21 -3.796 -3.457 -2.985 1.00 1.00 C ATOM 308 C PHE A 21 -4.688 -3.757 -1.789 1.00 1.00 C ATOM 309 O PHE A 21 -4.197 -4.030 -0.696 1.00 1.00 O ATOM 310 CB PHE A 21 -3.208 -2.029 -2.945 1.00 1.00 C ATOM 311 CG PHE A 21 -2.174 -1.827 -4.025 1.00 1.00 C ATOM 312 CD1 PHE A 21 -1.108 -2.733 -4.190 1.00 1.00 C ATOM 313 CD2 PHE A 21 -2.263 -0.731 -4.899 1.00 1.00 C ATOM 314 CE1 PHE A 21 -0.171 -2.556 -5.214 1.00 1.00 C ATOM 315 CE2 PHE A 21 -1.319 -0.544 -5.916 1.00 1.00 C ATOM 316 CZ PHE A 21 -0.273 -1.457 -6.074 1.00 1.00 C ATOM 0 H PHE A 21 -4.788 -2.739 -4.661 1.00 1.00 H new ATOM 0 HA PHE A 21 -2.993 -4.191 -2.909 1.00 1.00 H new ATOM 0 HB2 PHE A 21 -4.010 -1.301 -3.066 1.00 1.00 H new ATOM 0 HB3 PHE A 21 -2.757 -1.847 -1.969 1.00 1.00 H new ATOM 0 HD1 PHE A 21 -1.013 -3.574 -3.519 1.00 1.00 H new ATOM 0 HD2 PHE A 21 -3.071 -0.023 -4.785 1.00 1.00 H new ATOM 0 HE1 PHE A 21 0.631 -3.268 -5.341 1.00 1.00 H new ATOM 0 HE2 PHE A 21 -1.399 0.305 -6.578 1.00 1.00 H new ATOM 0 HZ PHE A 21 0.455 -1.315 -6.859 1.00 1.00 H new ATOM 326 N GLY A 22 -6.023 -3.765 -1.973 1.00 1.00 N ATOM 327 CA GLY A 22 -6.899 -4.544 -1.119 1.00 1.00 C ATOM 328 C GLY A 22 -8.320 -4.074 -1.160 1.00 1.00 C ATOM 329 O GLY A 22 -8.609 -2.912 -1.415 1.00 1.00 O ATOM 0 H GLY A 22 -6.502 -3.240 -2.704 1.00 1.00 H new ATOM 0 HA2 GLY A 22 -6.858 -5.590 -1.423 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -6.535 -4.496 -0.093 1.00 1.00 H new ATOM 333 N ILE A 23 -9.290 -4.958 -0.872 1.00 1.00 N ATOM 334 CA ILE A 23 -10.697 -4.633 -0.892 1.00 1.00 C ATOM 335 C ILE A 23 -11.097 -3.712 0.243 1.00 1.00 C ATOM 336 O ILE A 23 -11.783 -2.701 0.080 1.00 1.00 O ATOM 337 CB ILE A 23 -11.523 -5.914 -0.973 1.00 1.00 C ATOM 338 CG1 ILE A 23 -13.013 -5.569 -1.142 1.00 1.00 C ATOM 339 CG2 ILE A 23 -11.270 -6.865 0.214 1.00 1.00 C ATOM 340 CD1 ILE A 23 -13.889 -6.767 -1.523 1.00 1.00 C ATOM 0 H ILE A 23 -9.100 -5.927 -0.617 1.00 1.00 H new ATOM 0 HA ILE A 23 -10.911 -4.055 -1.791 1.00 1.00 H new ATOM 0 HB ILE A 23 -11.198 -6.466 -1.855 1.00 1.00 H new ATOM 0 HG12 ILE A 23 -13.385 -5.141 -0.211 1.00 1.00 H new ATOM 0 HG13 ILE A 23 -13.113 -4.800 -1.908 1.00 1.00 H new ATOM 0 HG21 ILE A 23 -11.885 -7.758 0.102 1.00 1.00 H new ATOM 0 HG22 ILE A 23 -10.218 -7.149 0.235 1.00 1.00 H new ATOM 0 HG23 ILE A 23 -11.529 -6.361 1.145 1.00 1.00 H new ATOM 0 HD11 ILE A 23 -14.925 -6.443 -1.624 1.00 1.00 H new ATOM 0 HD12 ILE A 23 -13.545 -7.182 -2.470 1.00 1.00 H new ATOM 0 HD13 ILE A 23 -13.821 -7.529 -0.747 1.00 1.00 H new ATOM 352 N ARG A 24 -10.592 -3.982 1.453 1.00 1.00 N ATOM 353 CA ARG A 24 -10.784 -3.105 2.591 1.00 1.00 C ATOM 354 C ARG A 24 -9.886 -1.874 2.495 1.00 1.00 C ATOM 355 O ARG A 24 -10.268 -0.790 2.928 1.00 1.00 O ATOM 356 CB ARG A 24 -10.528 -3.886 3.897 1.00 1.00 C ATOM 357 CG ARG A 24 -10.687 -3.049 5.190 1.00 1.00 C ATOM 358 CD ARG A 24 -10.611 -3.850 6.496 1.00 1.00 C ATOM 359 NE ARG A 24 -9.361 -4.645 6.401 1.00 1.00 N ATOM 360 CZ ARG A 24 -8.770 -5.341 7.369 1.00 1.00 C ATOM 361 NH1 ARG A 24 -9.135 -5.277 8.639 1.00 1.00 N ATOM 362 NH2 ARG A 24 -7.683 -6.025 7.052 1.00 1.00 N ATOM 0 H ARG A 24 -10.041 -4.815 1.660 1.00 1.00 H new ATOM 0 HA ARG A 24 -11.815 -2.751 2.593 1.00 1.00 H new ATOM 0 HB2 ARG A 24 -11.215 -4.731 3.940 1.00 1.00 H new ATOM 0 HB3 ARG A 24 -9.519 -4.297 3.867 1.00 1.00 H new ATOM 0 HG2 ARG A 24 -9.912 -2.283 5.206 1.00 1.00 H new ATOM 0 HG3 ARG A 24 -11.646 -2.532 5.154 1.00 1.00 H new ATOM 0 HD2 ARG A 24 -10.590 -3.188 7.362 1.00 1.00 H new ATOM 0 HD3 ARG A 24 -11.480 -4.498 6.610 1.00 1.00 H new ATOM 0 HE ARG A 24 -8.903 -4.659 5.490 1.00 1.00 H new ATOM 0 HH11 ARG A 24 -9.906 -4.671 8.918 1.00 1.00 H new ATOM 0 HH12 ARG A 24 -8.645 -5.834 9.339 1.00 1.00 H new ATOM 0 HH21 ARG A 24 -7.329 -6.005 6.096 1.00 1.00 H new ATOM 0 HH22 ARG A 24 -7.199 -6.572 7.764 1.00 1.00 H new ATOM 376 N ALA A 25 -8.725 -2.017 1.822 1.00 1.00 N ATOM 377 CA ALA A 25 -7.562 -1.142 1.879 1.00 1.00 C ATOM 378 C ALA A 25 -7.772 0.360 1.805 1.00 1.00 C ATOM 379 O ALA A 25 -8.719 0.874 1.204 1.00 1.00 O ATOM 380 CB ALA A 25 -6.550 -1.548 0.791 1.00 1.00 C ATOM 0 H ALA A 25 -8.578 -2.801 1.187 1.00 1.00 H new ATOM 0 HA ALA A 25 -7.204 -1.302 2.896 1.00 1.00 H new ATOM 0 HB1 ALA A 25 -5.682 -0.890 0.838 1.00 1.00 H new ATOM 0 HB2 ALA A 25 -6.234 -2.578 0.954 1.00 1.00 H new ATOM 0 HB3 ALA A 25 -7.017 -1.463 -0.190 1.00 1.00 H new ATOM 386 N GLY A 26 -6.846 1.114 2.430 1.00 1.00 N ATOM 387 CA GLY A 26 -6.981 2.542 2.654 1.00 1.00 C ATOM 388 C GLY A 26 -6.091 3.288 1.723 1.00 1.00 C ATOM 389 O GLY A 26 -5.315 2.697 0.984 1.00 1.00 O ATOM 0 H GLY A 26 -5.974 0.729 2.794 1.00 1.00 H new ATOM 0 HA2 GLY A 26 -8.017 2.846 2.503 1.00 1.00 H new ATOM 0 HA3 GLY A 26 -6.726 2.783 3.686 1.00 1.00 H new ATOM 393 N ALA A 27 -6.159 4.623 1.735 1.00 1.00 N ATOM 394 CA ALA A 27 -5.571 5.408 0.689 1.00 1.00 C ATOM 395 C ALA A 27 -5.220 6.791 1.210 1.00 1.00 C ATOM 396 O ALA A 27 -6.021 7.444 1.877 1.00 1.00 O ATOM 397 CB ALA A 27 -6.634 5.539 -0.406 1.00 1.00 C ATOM 0 H ALA A 27 -6.619 5.166 2.465 1.00 1.00 H new ATOM 0 HA ALA A 27 -4.660 4.940 0.316 1.00 1.00 H new ATOM 0 HB1 ALA A 27 -6.236 6.131 -1.230 1.00 1.00 H new ATOM 0 HB2 ALA A 27 -6.906 4.548 -0.769 1.00 1.00 H new ATOM 0 HB3 ALA A 27 -7.517 6.032 0.001 1.00 1.00 H new ATOM 403 N LYS A 28 -3.994 7.270 0.941 1.00 1.00 N ATOM 404 CA LYS A 28 -3.556 8.609 1.275 1.00 1.00 C ATOM 405 C LYS A 28 -2.976 9.309 0.077 1.00 1.00 C ATOM 406 O LYS A 28 -2.435 8.700 -0.830 1.00 1.00 O ATOM 407 CB LYS A 28 -2.472 8.595 2.397 1.00 1.00 C ATOM 408 CG LYS A 28 -2.897 9.213 3.742 1.00 1.00 C ATOM 409 CD LYS A 28 -4.321 8.809 4.149 1.00 1.00 C ATOM 410 CE LYS A 28 -4.678 9.033 5.619 1.00 1.00 C ATOM 411 NZ LYS A 28 -4.091 7.974 6.466 1.00 1.00 N ATOM 0 H LYS A 28 -3.275 6.715 0.476 1.00 1.00 H new ATOM 0 HA LYS A 28 -4.440 9.141 1.625 1.00 1.00 H new ATOM 0 HB2 LYS A 28 -2.169 7.563 2.572 1.00 1.00 H new ATOM 0 HB3 LYS A 28 -1.593 9.128 2.035 1.00 1.00 H new ATOM 0 HG2 LYS A 28 -2.198 8.902 4.518 1.00 1.00 H new ATOM 0 HG3 LYS A 28 -2.836 10.299 3.675 1.00 1.00 H new ATOM 0 HD2 LYS A 28 -5.027 9.366 3.533 1.00 1.00 H new ATOM 0 HD3 LYS A 28 -4.460 7.753 3.917 1.00 1.00 H new ATOM 0 HE2 LYS A 28 -4.314 10.008 5.942 1.00 1.00 H new ATOM 0 HE3 LYS A 28 -5.761 9.042 5.738 1.00 1.00 H new ATOM 0 HZ1 LYS A 28 -3.982 8.328 7.438 1.00 1.00 H new ATOM 0 HZ2 LYS A 28 -4.718 7.144 6.468 1.00 1.00 H new ATOM 0 HZ3 LYS A 28 -3.160 7.704 6.089 1.00 1.00 H new ATOM 425 N CYS A 29 -3.044 10.647 0.112 1.00 1.00 N ATOM 426 CA CYS A 29 -2.285 11.513 -0.757 1.00 1.00 C ATOM 427 C CYS A 29 -1.106 12.051 0.023 1.00 1.00 C ATOM 428 O CYS A 29 -1.292 12.731 1.027 1.00 1.00 O ATOM 429 CB CYS A 29 -3.171 12.694 -1.244 1.00 1.00 C ATOM 430 SG CYS A 29 -2.371 13.807 -2.442 1.00 1.00 S ATOM 0 H CYS A 29 -3.644 11.153 0.763 1.00 1.00 H new ATOM 0 HA CYS A 29 -1.942 10.955 -1.628 1.00 1.00 H new ATOM 0 HB2 CYS A 29 -4.076 12.288 -1.695 1.00 1.00 H new ATOM 0 HB3 CYS A 29 -3.481 13.278 -0.378 1.00 1.00 H new ATOM 435 N MET A 30 0.134 11.748 -0.371 1.00 1.00 N ATOM 436 CA MET A 30 1.296 12.293 0.298 1.00 1.00 C ATOM 437 C MET A 30 2.418 12.494 -0.685 1.00 1.00 C ATOM 438 O MET A 30 2.647 11.683 -1.580 1.00 1.00 O ATOM 439 CB MET A 30 1.722 11.404 1.489 1.00 1.00 C ATOM 440 CG MET A 30 2.842 11.949 2.403 1.00 1.00 C ATOM 441 SD MET A 30 4.534 11.616 1.824 1.00 1.00 S ATOM 442 CE MET A 30 5.340 12.415 3.239 1.00 1.00 C ATOM 0 H MET A 30 0.349 11.127 -1.151 1.00 1.00 H new ATOM 0 HA MET A 30 1.036 13.268 0.709 1.00 1.00 H new ATOM 0 HB2 MET A 30 0.842 11.218 2.105 1.00 1.00 H new ATOM 0 HB3 MET A 30 2.045 10.440 1.095 1.00 1.00 H new ATOM 0 HG2 MET A 30 2.714 13.027 2.506 1.00 1.00 H new ATOM 0 HG3 MET A 30 2.722 11.517 3.397 1.00 1.00 H new ATOM 0 HE1 MET A 30 6.422 12.348 3.127 1.00 1.00 H new ATOM 0 HE2 MET A 30 5.044 13.463 3.282 1.00 1.00 H new ATOM 0 HE3 MET A 30 5.039 11.915 4.159 1.00 1.00 H new ATOM 452 N ASN A 31 3.096 13.651 -0.588 1.00 1.00 N ATOM 453 CA ASN A 31 4.085 14.195 -1.512 1.00 1.00 C ATOM 454 C ASN A 31 3.579 14.270 -2.948 1.00 1.00 C ATOM 455 O ASN A 31 4.303 14.158 -3.931 1.00 1.00 O ATOM 456 CB ASN A 31 5.545 13.691 -1.285 1.00 1.00 C ATOM 457 CG ASN A 31 5.951 12.398 -1.991 1.00 1.00 C ATOM 458 OD1 ASN A 31 5.644 11.276 -1.582 1.00 1.00 O ATOM 459 ND2 ASN A 31 6.728 12.535 -3.088 1.00 1.00 N ATOM 0 H ASN A 31 2.948 14.274 0.206 1.00 1.00 H new ATOM 0 HA ASN A 31 4.206 15.245 -1.247 1.00 1.00 H new ATOM 0 HB2 ASN A 31 6.228 14.479 -1.602 1.00 1.00 H new ATOM 0 HB3 ASN A 31 5.693 13.553 -0.214 1.00 1.00 H new ATOM 0 HD21 ASN A 31 7.063 11.708 -3.582 1.00 1.00 H new ATOM 0 HD22 ASN A 31 6.979 13.465 -3.422 1.00 1.00 H new ATOM 466 N GLY A 32 2.252 14.463 -3.045 1.00 1.00 N ATOM 467 CA GLY A 32 1.510 14.540 -4.297 1.00 1.00 C ATOM 468 C GLY A 32 1.194 13.218 -4.951 1.00 1.00 C ATOM 469 O GLY A 32 0.667 13.201 -6.056 1.00 1.00 O ATOM 0 H GLY A 32 1.656 14.572 -2.224 1.00 1.00 H new ATOM 0 HA2 GLY A 32 0.574 15.066 -4.112 1.00 1.00 H new ATOM 0 HA3 GLY A 32 2.082 15.145 -5.000 1.00 1.00 H new ATOM 473 N LYS A 33 1.483 12.066 -4.311 1.00 1.00 N ATOM 474 CA LYS A 33 1.349 10.754 -4.897 1.00 1.00 C ATOM 475 C LYS A 33 0.640 9.838 -3.906 1.00 1.00 C ATOM 476 O LYS A 33 0.688 10.029 -2.692 1.00 1.00 O ATOM 477 CB LYS A 33 2.754 10.185 -5.242 1.00 1.00 C ATOM 478 CG LYS A 33 3.535 11.020 -6.280 1.00 1.00 C ATOM 479 CD LYS A 33 5.052 10.755 -6.242 1.00 1.00 C ATOM 480 CE LYS A 33 5.884 11.681 -7.148 1.00 1.00 C ATOM 481 NZ LYS A 33 5.774 11.275 -8.551 1.00 1.00 N ATOM 0 H LYS A 33 1.823 12.043 -3.350 1.00 1.00 H new ATOM 0 HA LYS A 33 0.764 10.818 -5.815 1.00 1.00 H new ATOM 0 HB2 LYS A 33 3.343 10.120 -4.327 1.00 1.00 H new ATOM 0 HB3 LYS A 33 2.640 9.169 -5.620 1.00 1.00 H new ATOM 0 HG2 LYS A 33 3.157 10.796 -7.278 1.00 1.00 H new ATOM 0 HG3 LYS A 33 3.351 12.079 -6.099 1.00 1.00 H new ATOM 0 HD2 LYS A 33 5.401 10.862 -5.215 1.00 1.00 H new ATOM 0 HD3 LYS A 33 5.235 9.721 -6.534 1.00 1.00 H new ATOM 0 HE2 LYS A 33 5.542 12.710 -7.035 1.00 1.00 H new ATOM 0 HE3 LYS A 33 6.929 11.656 -6.839 1.00 1.00 H new ATOM 0 HZ1 LYS A 33 6.074 12.060 -9.164 1.00 1.00 H new ATOM 0 HZ2 LYS A 33 6.383 10.449 -8.722 1.00 1.00 H new ATOM 0 HZ3 LYS A 33 4.787 11.027 -8.764 1.00 1.00 H new ATOM 495 N CYS A 34 -0.059 8.829 -4.424 1.00 1.00 N ATOM 496 CA CYS A 34 -0.891 7.890 -3.676 1.00 1.00 C ATOM 497 C CYS A 34 -0.157 6.890 -2.799 1.00 1.00 C ATOM 498 O CYS A 34 0.901 6.369 -3.118 1.00 1.00 O ATOM 499 CB CYS A 34 -1.829 7.154 -4.655 1.00 1.00 C ATOM 500 SG CYS A 34 -2.963 5.844 -4.100 1.00 1.00 S ATOM 0 H CYS A 34 -0.060 8.636 -5.425 1.00 1.00 H new ATOM 0 HA CYS A 34 -1.445 8.504 -2.966 1.00 1.00 H new ATOM 0 HB2 CYS A 34 -2.441 7.916 -5.138 1.00 1.00 H new ATOM 0 HB3 CYS A 34 -1.197 6.716 -5.428 1.00 1.00 H new ATOM 505 N LYS A 35 -0.766 6.611 -1.639 1.00 1.00 N ATOM 506 CA LYS A 35 -0.216 5.900 -0.511 1.00 1.00 C ATOM 507 C LYS A 35 -1.287 4.969 0.000 1.00 1.00 C ATOM 508 O LYS A 35 -1.999 5.248 0.961 1.00 1.00 O ATOM 509 CB LYS A 35 0.255 6.826 0.642 1.00 1.00 C ATOM 510 CG LYS A 35 1.759 7.164 0.679 1.00 1.00 C ATOM 511 CD LYS A 35 2.217 7.985 -0.519 1.00 1.00 C ATOM 512 CE LYS A 35 3.657 8.484 -0.458 1.00 1.00 C ATOM 513 NZ LYS A 35 3.901 9.278 -1.667 1.00 1.00 N ATOM 0 H LYS A 35 -1.727 6.905 -1.467 1.00 1.00 H new ATOM 0 HA LYS A 35 0.673 5.367 -0.849 1.00 1.00 H new ATOM 0 HB2 LYS A 35 -0.304 7.760 0.580 1.00 1.00 H new ATOM 0 HB3 LYS A 35 -0.013 6.356 1.588 1.00 1.00 H new ATOM 0 HG2 LYS A 35 1.979 7.714 1.594 1.00 1.00 H new ATOM 0 HG3 LYS A 35 2.332 6.238 0.718 1.00 1.00 H new ATOM 0 HD2 LYS A 35 2.097 7.381 -1.419 1.00 1.00 H new ATOM 0 HD3 LYS A 35 1.556 8.846 -0.622 1.00 1.00 H new ATOM 0 HE2 LYS A 35 3.816 9.088 0.436 1.00 1.00 H new ATOM 0 HE3 LYS A 35 4.351 7.645 -0.404 1.00 1.00 H new ATOM 0 HZ1 LYS A 35 4.787 9.812 -1.559 1.00 1.00 H new ATOM 0 HZ2 LYS A 35 3.976 8.645 -2.489 1.00 1.00 H new ATOM 0 HZ3 LYS A 35 3.113 9.941 -1.812 1.00 1.00 H new ATOM 527 N CYS A 36 -1.433 3.816 -0.638 1.00 1.00 N ATOM 528 CA CYS A 36 -2.311 2.762 -0.231 1.00 1.00 C ATOM 529 C CYS A 36 -1.899 2.030 1.027 1.00 1.00 C ATOM 530 O CYS A 36 -0.758 1.589 1.177 1.00 1.00 O ATOM 531 CB CYS A 36 -2.373 1.739 -1.364 1.00 1.00 C ATOM 532 SG CYS A 36 -2.970 2.433 -2.920 1.00 1.00 S ATOM 0 H CYS A 36 -0.914 3.594 -1.488 1.00 1.00 H new ATOM 0 HA CYS A 36 -3.268 3.234 -0.011 1.00 1.00 H new ATOM 0 HB2 CYS A 36 -1.380 1.318 -1.519 1.00 1.00 H new ATOM 0 HB3 CYS A 36 -3.024 0.917 -1.067 1.00 1.00 H new ATOM 537 N TYR A 37 -2.849 1.843 1.959 1.00 1.00 N ATOM 538 CA TYR A 37 -2.666 1.076 3.167 1.00 1.00 C ATOM 539 C TYR A 37 -3.208 -0.302 2.885 1.00 1.00 C ATOM 540 O TYR A 37 -4.431 -0.435 2.882 1.00 1.00 O ATOM 541 CB TYR A 37 -3.518 1.656 4.320 1.00 1.00 C ATOM 542 CG TYR A 37 -2.965 2.956 4.838 1.00 1.00 C ATOM 543 CD1 TYR A 37 -3.170 4.156 4.140 1.00 1.00 C ATOM 544 CD2 TYR A 37 -2.262 2.991 6.055 1.00 1.00 C ATOM 545 CE1 TYR A 37 -2.688 5.365 4.653 1.00 1.00 C ATOM 546 CE2 TYR A 37 -1.778 4.204 6.570 1.00 1.00 C ATOM 547 CZ TYR A 37 -2.000 5.394 5.868 1.00 1.00 C ATOM 548 OH TYR A 37 -1.549 6.627 6.384 1.00 1.00 O ATOM 0 H TYR A 37 -3.785 2.239 1.875 1.00 1.00 H new ATOM 0 HA TYR A 37 -1.613 1.084 3.450 1.00 1.00 H new ATOM 0 HB2 TYR A 37 -4.539 1.811 3.972 1.00 1.00 H new ATOM 0 HB3 TYR A 37 -3.564 0.933 5.134 1.00 1.00 H new ATOM 0 HD1 TYR A 37 -3.703 4.146 3.201 1.00 1.00 H new ATOM 0 HD2 TYR A 37 -2.092 2.074 6.600 1.00 1.00 H new ATOM 0 HE1 TYR A 37 -2.849 6.282 4.106 1.00 1.00 H new ATOM 0 HE2 TYR A 37 -1.236 4.219 7.504 1.00 1.00 H new ATOM 0 HH TYR A 37 -1.090 6.477 7.237 1.00 1.00 H new ATOM 558 N PRO A 38 -2.426 -1.336 2.599 1.00 1.00 N ATOM 559 CA PRO A 38 -2.961 -2.626 2.196 1.00 1.00 C ATOM 560 C PRO A 38 -3.416 -3.446 3.393 1.00 1.00 C ATOM 561 O PRO A 38 -2.750 -4.407 3.782 1.00 1.00 O ATOM 562 CB PRO A 38 -1.748 -3.246 1.483 1.00 1.00 C ATOM 563 CG PRO A 38 -0.540 -2.758 2.294 1.00 1.00 C ATOM 564 CD PRO A 38 -0.977 -1.382 2.807 1.00 1.00 C ATOM 0 HA PRO A 38 -3.853 -2.569 1.572 1.00 1.00 H new ATOM 0 HB2 PRO A 38 -1.806 -4.334 1.473 1.00 1.00 H new ATOM 0 HB3 PRO A 38 -1.688 -2.920 0.445 1.00 1.00 H new ATOM 0 HG2 PRO A 38 -0.309 -3.436 3.115 1.00 1.00 H new ATOM 0 HG3 PRO A 38 0.355 -2.689 1.676 1.00 1.00 H new ATOM 0 HD2 PRO A 38 -0.726 -1.257 3.860 1.00 1.00 H new ATOM 0 HD3 PRO A 38 -0.476 -0.582 2.263 1.00 1.00 H new