USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 194 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 21 ASN : amide:sc=-0.000295 X(o=0.18,f=0.13) USER MOD Set 1.2: A 23 LYS NZ :NH3+ 136:sc= 0.176 (180deg=0) USER MOD Single : A 1 VAL N :NH3+ -148:sc= -0.485 (180deg=-0.831) USER MOD Single : A 2 SER OG : rot 180:sc= 0.534 USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.282 USER MOD Single : A 13 GLN : amide:sc= 0.12 X(o=0.12,f=0) USER MOD Single : A 14 LYS NZ :NH3+ -147:sc= -0.132 (180deg=-0.827) USER MOD Single : A 16 GLN : amide:sc= 0 K(o=0,f=-3!) USER MOD Single : A 18 LYS NZ :NH3+ 166:sc= -0.0828 (180deg=-0.325) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 0.767 0.004 -1.043 1.00 1.00 N ATOM 2 CA VAL A 1 1.846 0.026 -2.080 1.00 1.00 C ATOM 3 C VAL A 1 3.200 0.313 -1.412 1.00 1.00 C ATOM 4 O VAL A 1 3.290 1.102 -0.487 1.00 1.00 O ATOM 5 CB VAL A 1 1.551 1.112 -3.133 1.00 1.00 C ATOM 6 CG1 VAL A 1 0.110 0.978 -3.632 1.00 1.00 C ATOM 7 CG2 VAL A 1 1.746 2.507 -2.523 1.00 1.00 C ATOM 0 H1 VAL A 1 0.028 -0.671 -1.325 1.00 1.00 H new ATOM 0 H2 VAL A 1 1.170 -0.285 -0.129 1.00 1.00 H new ATOM 0 H3 VAL A 1 0.352 0.953 -0.953 1.00 1.00 H new ATOM 0 HA VAL A 1 1.881 -0.946 -2.572 1.00 1.00 H new ATOM 0 HB VAL A 1 2.240 0.983 -3.968 1.00 1.00 H new ATOM 0 HG11 VAL A 1 -0.091 1.749 -4.376 1.00 1.00 H new ATOM 0 HG12 VAL A 1 -0.029 -0.005 -4.082 1.00 1.00 H new ATOM 0 HG13 VAL A 1 -0.577 1.094 -2.794 1.00 1.00 H new ATOM 0 HG21 VAL A 1 1.535 3.266 -3.276 1.00 1.00 H new ATOM 0 HG22 VAL A 1 1.067 2.634 -1.680 1.00 1.00 H new ATOM 0 HG23 VAL A 1 2.775 2.613 -2.179 1.00 1.00 H new ATOM 19 N SER A 2 4.252 -0.311 -1.880 1.00 1.00 N ATOM 20 CA SER A 2 5.596 -0.077 -1.285 1.00 1.00 C ATOM 21 C SER A 2 6.293 1.057 -2.031 1.00 1.00 C ATOM 22 O SER A 2 6.097 1.248 -3.221 1.00 1.00 O ATOM 23 CB SER A 2 6.441 -1.357 -1.385 1.00 1.00 C ATOM 24 OG SER A 2 7.798 -1.030 -1.694 1.00 1.00 O ATOM 0 H SER A 2 4.234 -0.976 -2.653 1.00 1.00 H new ATOM 0 HA SER A 2 5.482 0.195 -0.236 1.00 1.00 H new ATOM 0 HB2 SER A 2 6.397 -1.905 -0.444 1.00 1.00 H new ATOM 0 HB3 SER A 2 6.033 -2.012 -2.155 1.00 1.00 H new ATOM 0 HG SER A 2 8.327 -1.853 -1.754 1.00 1.00 H new ATOM 30 N CYS A 3 7.129 1.795 -1.344 1.00 1.00 N ATOM 31 CA CYS A 3 7.871 2.900 -1.997 1.00 1.00 C ATOM 32 C CYS A 3 9.267 2.397 -2.395 1.00 1.00 C ATOM 33 O CYS A 3 10.228 3.146 -2.418 1.00 1.00 O ATOM 34 CB CYS A 3 7.973 4.091 -1.036 1.00 1.00 C ATOM 35 SG CYS A 3 6.353 4.399 -0.284 1.00 1.00 S ATOM 0 H CYS A 3 7.326 1.673 -0.351 1.00 1.00 H new ATOM 0 HA CYS A 3 7.345 3.229 -2.893 1.00 1.00 H new ATOM 0 HB2 CYS A 3 8.712 3.885 -0.262 1.00 1.00 H new ATOM 0 HB3 CYS A 3 8.311 4.977 -1.573 1.00 1.00 H new ATOM 40 N GLU A 4 9.372 1.125 -2.714 1.00 1.00 N ATOM 41 CA GLU A 4 10.677 0.538 -3.122 1.00 1.00 C ATOM 42 C GLU A 4 10.501 -0.181 -4.462 1.00 1.00 C ATOM 43 O GLU A 4 11.178 0.106 -5.432 1.00 1.00 O ATOM 44 CB GLU A 4 11.159 -0.449 -2.059 1.00 1.00 C ATOM 45 CG GLU A 4 11.383 0.273 -0.728 1.00 1.00 C ATOM 46 CD GLU A 4 10.194 0.022 0.200 1.00 1.00 C ATOM 47 OE1 GLU A 4 10.083 -1.075 0.707 1.00 1.00 O ATOM 48 OE2 GLU A 4 9.414 0.941 0.396 1.00 1.00 O ATOM 0 H GLU A 4 8.593 0.466 -2.706 1.00 1.00 H new ATOM 0 HA GLU A 4 11.420 1.329 -3.225 1.00 1.00 H new ATOM 0 HB2 GLU A 4 10.424 -1.244 -1.931 1.00 1.00 H new ATOM 0 HB3 GLU A 4 12.086 -0.922 -2.385 1.00 1.00 H new ATOM 0 HG2 GLU A 4 12.302 -0.081 -0.261 1.00 1.00 H new ATOM 0 HG3 GLU A 4 11.504 1.343 -0.899 1.00 1.00 H new ATOM 55 N ASP A 5 9.584 -1.123 -4.521 1.00 1.00 N ATOM 56 CA ASP A 5 9.339 -1.877 -5.795 1.00 1.00 C ATOM 57 C ASP A 5 8.689 -0.955 -6.836 1.00 1.00 C ATOM 58 O ASP A 5 8.988 -1.036 -8.014 1.00 1.00 O ATOM 59 CB ASP A 5 8.416 -3.090 -5.549 1.00 1.00 C ATOM 60 CG ASP A 5 7.401 -2.801 -4.435 1.00 1.00 C ATOM 61 OD1 ASP A 5 6.505 -2.004 -4.662 1.00 1.00 O ATOM 62 OD2 ASP A 5 7.536 -3.389 -3.374 1.00 1.00 O ATOM 0 H ASP A 5 8.993 -1.402 -3.738 1.00 1.00 H new ATOM 0 HA ASP A 5 10.301 -2.233 -6.165 1.00 1.00 H new ATOM 0 HB2 ASP A 5 7.888 -3.340 -6.469 1.00 1.00 H new ATOM 0 HB3 ASP A 5 9.017 -3.959 -5.280 1.00 1.00 H new ATOM 67 N CYS A 6 7.800 -0.080 -6.410 1.00 1.00 N ATOM 68 CA CYS A 6 7.124 0.840 -7.369 1.00 1.00 C ATOM 69 C CYS A 6 8.158 1.740 -8.071 1.00 1.00 C ATOM 70 O CYS A 6 8.170 1.801 -9.285 1.00 1.00 O ATOM 71 CB CYS A 6 6.098 1.704 -6.625 1.00 1.00 C ATOM 72 SG CYS A 6 5.604 3.093 -7.677 1.00 1.00 S ATOM 0 H CYS A 6 7.518 0.031 -5.436 1.00 1.00 H new ATOM 0 HA CYS A 6 6.612 0.244 -8.124 1.00 1.00 H new ATOM 0 HB2 CYS A 6 5.226 1.106 -6.361 1.00 1.00 H new ATOM 0 HB3 CYS A 6 6.525 2.074 -5.693 1.00 1.00 H new ATOM 77 N PRO A 7 9.002 2.409 -7.299 1.00 1.00 N ATOM 78 CA PRO A 7 10.042 3.298 -7.857 1.00 1.00 C ATOM 79 C PRO A 7 11.154 2.487 -8.533 1.00 1.00 C ATOM 80 O PRO A 7 11.720 2.922 -9.520 1.00 1.00 O ATOM 81 CB PRO A 7 10.560 4.071 -6.639 1.00 1.00 C ATOM 82 CG PRO A 7 10.196 3.223 -5.403 1.00 1.00 C ATOM 83 CD PRO A 7 9.007 2.339 -5.819 1.00 1.00 C ATOM 0 HA PRO A 7 9.661 3.962 -8.633 1.00 1.00 H new ATOM 0 HB2 PRO A 7 11.638 4.222 -6.704 1.00 1.00 H new ATOM 0 HB3 PRO A 7 10.103 5.059 -6.582 1.00 1.00 H new ATOM 0 HG2 PRO A 7 11.042 2.613 -5.088 1.00 1.00 H new ATOM 0 HG3 PRO A 7 9.930 3.860 -4.559 1.00 1.00 H new ATOM 0 HD2 PRO A 7 9.131 1.314 -5.469 1.00 1.00 H new ATOM 0 HD3 PRO A 7 8.071 2.708 -5.400 1.00 1.00 H new ATOM 91 N GLU A 8 11.457 1.306 -8.033 1.00 1.00 N ATOM 92 CA GLU A 8 12.516 0.473 -8.681 1.00 1.00 C ATOM 93 C GLU A 8 12.062 0.122 -10.095 1.00 1.00 C ATOM 94 O GLU A 8 12.771 0.343 -11.064 1.00 1.00 O ATOM 95 CB GLU A 8 12.749 -0.801 -7.873 1.00 1.00 C ATOM 96 CG GLU A 8 13.833 -0.555 -6.818 1.00 1.00 C ATOM 97 CD GLU A 8 15.219 -0.694 -7.457 1.00 1.00 C ATOM 98 OE1 GLU A 8 15.740 -1.799 -7.463 1.00 1.00 O ATOM 99 OE2 GLU A 8 15.736 0.297 -7.932 1.00 1.00 O ATOM 0 H GLU A 8 11.018 0.890 -7.211 1.00 1.00 H new ATOM 0 HA GLU A 8 13.452 1.030 -8.721 1.00 1.00 H new ATOM 0 HB2 GLU A 8 11.822 -1.111 -7.390 1.00 1.00 H new ATOM 0 HB3 GLU A 8 13.050 -1.613 -8.535 1.00 1.00 H new ATOM 0 HG2 GLU A 8 13.718 0.441 -6.390 1.00 1.00 H new ATOM 0 HG3 GLU A 8 13.726 -1.268 -6.000 1.00 1.00 H new ATOM 106 N HIS A 9 10.868 -0.383 -10.215 1.00 1.00 N ATOM 107 CA HIS A 9 10.329 -0.720 -11.562 1.00 1.00 C ATOM 108 C HIS A 9 10.050 0.570 -12.321 1.00 1.00 C ATOM 109 O HIS A 9 10.038 0.592 -13.539 1.00 1.00 O ATOM 110 CB HIS A 9 9.038 -1.535 -11.426 1.00 1.00 C ATOM 111 CG HIS A 9 8.737 -2.217 -12.733 1.00 1.00 C ATOM 112 ND1 HIS A 9 7.997 -1.605 -13.735 1.00 1.00 N ATOM 113 CD2 HIS A 9 9.069 -3.458 -13.220 1.00 1.00 C ATOM 114 CE1 HIS A 9 7.912 -2.468 -14.761 1.00 1.00 C ATOM 115 NE2 HIS A 9 8.549 -3.613 -14.501 1.00 1.00 N ATOM 0 H HIS A 9 10.239 -0.578 -9.436 1.00 1.00 H new ATOM 0 HA HIS A 9 11.060 -1.317 -12.107 1.00 1.00 H new ATOM 0 HB2 HIS A 9 9.144 -2.275 -10.633 1.00 1.00 H new ATOM 0 HB3 HIS A 9 8.211 -0.883 -11.145 1.00 1.00 H new ATOM 0 HD2 HIS A 9 9.646 -4.201 -12.689 1.00 1.00 H new ATOM 0 HE1 HIS A 9 7.392 -2.261 -15.684 1.00 1.00 H new ATOM 0 HE2 HIS A 9 8.636 -4.426 -15.111 1.00 1.00 H new ATOM 123 N CYS A 10 9.869 1.660 -11.611 1.00 1.00 N ATOM 124 CA CYS A 10 9.641 2.966 -12.286 1.00 1.00 C ATOM 125 C CYS A 10 10.952 3.379 -12.956 1.00 1.00 C ATOM 126 O CYS A 10 10.961 3.938 -14.033 1.00 1.00 O ATOM 127 CB CYS A 10 9.230 4.022 -11.249 1.00 1.00 C ATOM 128 SG CYS A 10 7.807 4.964 -11.851 1.00 1.00 S ATOM 0 H CYS A 10 9.870 1.695 -10.592 1.00 1.00 H new ATOM 0 HA CYS A 10 8.845 2.881 -13.026 1.00 1.00 H new ATOM 0 HB2 CYS A 10 8.982 3.538 -10.304 1.00 1.00 H new ATOM 0 HB3 CYS A 10 10.065 4.695 -11.053 1.00 1.00 H new ATOM 133 N SER A 11 12.068 3.068 -12.332 1.00 1.00 N ATOM 134 CA SER A 11 13.399 3.415 -12.927 1.00 1.00 C ATOM 135 C SER A 11 13.597 2.613 -14.216 1.00 1.00 C ATOM 136 O SER A 11 14.219 3.081 -15.154 1.00 1.00 O ATOM 137 CB SER A 11 14.509 3.069 -11.931 1.00 1.00 C ATOM 138 OG SER A 11 15.657 3.862 -12.212 1.00 1.00 O ATOM 0 H SER A 11 12.112 2.587 -11.433 1.00 1.00 H new ATOM 0 HA SER A 11 13.436 4.481 -13.150 1.00 1.00 H new ATOM 0 HB2 SER A 11 14.168 3.250 -10.912 1.00 1.00 H new ATOM 0 HB3 SER A 11 14.758 2.010 -12.000 1.00 1.00 H new ATOM 0 HG SER A 11 16.369 3.644 -11.575 1.00 1.00 H new ATOM 144 N THR A 12 13.063 1.409 -14.259 1.00 1.00 N ATOM 145 CA THR A 12 13.188 0.532 -15.471 1.00 1.00 C ATOM 146 C THR A 12 12.978 1.342 -16.762 1.00 1.00 C ATOM 147 O THR A 12 13.659 1.117 -17.750 1.00 1.00 O ATOM 148 CB THR A 12 12.124 -0.566 -15.399 1.00 1.00 C ATOM 149 OG1 THR A 12 12.261 -1.283 -14.177 1.00 1.00 O ATOM 150 CG2 THR A 12 12.297 -1.530 -16.577 1.00 1.00 C ATOM 0 H THR A 12 12.537 0.992 -13.491 1.00 1.00 H new ATOM 0 HA THR A 12 14.189 0.102 -15.488 1.00 1.00 H new ATOM 0 HB THR A 12 11.135 -0.111 -15.446 1.00 1.00 H new ATOM 0 HG1 THR A 12 11.578 -1.985 -14.131 1.00 1.00 H new ATOM 0 HG21 THR A 12 11.538 -2.311 -16.523 1.00 1.00 H new ATOM 0 HG22 THR A 12 12.189 -0.983 -17.514 1.00 1.00 H new ATOM 0 HG23 THR A 12 13.287 -1.983 -16.534 1.00 1.00 H new ATOM 158 N GLN A 13 12.045 2.271 -16.771 1.00 1.00 N ATOM 159 CA GLN A 13 11.798 3.078 -18.009 1.00 1.00 C ATOM 160 C GLN A 13 11.880 4.583 -17.693 1.00 1.00 C ATOM 161 O GLN A 13 11.076 5.367 -18.167 1.00 1.00 O ATOM 162 CB GLN A 13 10.409 2.730 -18.568 1.00 1.00 C ATOM 163 CG GLN A 13 9.326 3.059 -17.531 1.00 1.00 C ATOM 164 CD GLN A 13 8.541 1.792 -17.183 1.00 1.00 C ATOM 165 OE1 GLN A 13 7.632 1.412 -17.896 1.00 1.00 O ATOM 166 NE2 GLN A 13 8.851 1.115 -16.111 1.00 1.00 N ATOM 0 H GLN A 13 11.448 2.502 -15.977 1.00 1.00 H new ATOM 0 HA GLN A 13 12.560 2.842 -18.752 1.00 1.00 H new ATOM 0 HB2 GLN A 13 10.227 3.290 -19.486 1.00 1.00 H new ATOM 0 HB3 GLN A 13 10.367 1.672 -18.826 1.00 1.00 H new ATOM 0 HG2 GLN A 13 9.783 3.473 -16.632 1.00 1.00 H new ATOM 0 HG3 GLN A 13 8.651 3.819 -17.925 1.00 1.00 H new ATOM 0 HE21 GLN A 13 9.613 1.431 -15.511 1.00 1.00 H new ATOM 0 HE22 GLN A 13 8.331 0.270 -15.873 1.00 1.00 H new ATOM 175 N LYS A 14 12.855 4.990 -16.904 1.00 1.00 N ATOM 176 CA LYS A 14 13.011 6.437 -16.555 1.00 1.00 C ATOM 177 C LYS A 14 11.659 7.009 -16.089 1.00 1.00 C ATOM 178 O LYS A 14 11.298 8.130 -16.402 1.00 1.00 O ATOM 179 CB LYS A 14 13.512 7.185 -17.789 1.00 1.00 C ATOM 180 CG LYS A 14 15.044 7.204 -17.791 1.00 1.00 C ATOM 181 CD LYS A 14 15.571 6.046 -18.645 1.00 1.00 C ATOM 182 CE LYS A 14 15.774 6.516 -20.088 1.00 1.00 C ATOM 183 NZ LYS A 14 14.521 6.304 -20.868 1.00 1.00 N ATOM 0 H LYS A 14 13.552 4.373 -16.487 1.00 1.00 H new ATOM 0 HA LYS A 14 13.730 6.553 -15.744 1.00 1.00 H new ATOM 0 HB2 LYS A 14 13.143 6.702 -18.694 1.00 1.00 H new ATOM 0 HB3 LYS A 14 13.125 8.204 -17.791 1.00 1.00 H new ATOM 0 HG2 LYS A 14 15.405 8.154 -18.185 1.00 1.00 H new ATOM 0 HG3 LYS A 14 15.420 7.118 -16.772 1.00 1.00 H new ATOM 0 HD2 LYS A 14 16.513 5.680 -18.236 1.00 1.00 H new ATOM 0 HD3 LYS A 14 14.868 5.214 -18.619 1.00 1.00 H new ATOM 0 HE2 LYS A 14 16.048 7.571 -20.102 1.00 1.00 H new ATOM 0 HE3 LYS A 14 16.596 5.967 -20.547 1.00 1.00 H new ATOM 0 HZ1 LYS A 14 14.760 6.076 -21.854 1.00 1.00 H new ATOM 0 HZ2 LYS A 14 13.982 5.518 -20.452 1.00 1.00 H new ATOM 0 HZ3 LYS A 14 13.946 7.170 -20.843 1.00 1.00 H new ATOM 197 N ALA A 15 10.915 6.226 -15.344 1.00 1.00 N ATOM 198 CA ALA A 15 9.582 6.675 -14.842 1.00 1.00 C ATOM 199 C ALA A 15 9.723 7.233 -13.420 1.00 1.00 C ATOM 200 O ALA A 15 10.553 6.785 -12.645 1.00 1.00 O ATOM 201 CB ALA A 15 8.627 5.475 -14.832 1.00 1.00 C ATOM 0 H ALA A 15 11.181 5.283 -15.060 1.00 1.00 H new ATOM 0 HA ALA A 15 9.189 7.457 -15.491 1.00 1.00 H new ATOM 0 HB1 ALA A 15 7.650 5.791 -14.467 1.00 1.00 H new ATOM 0 HB2 ALA A 15 8.527 5.081 -15.843 1.00 1.00 H new ATOM 0 HB3 ALA A 15 9.025 4.699 -14.178 1.00 1.00 H new ATOM 207 N GLN A 16 8.915 8.207 -13.073 1.00 1.00 N ATOM 208 CA GLN A 16 8.984 8.807 -11.705 1.00 1.00 C ATOM 209 C GLN A 16 7.916 8.169 -10.811 1.00 1.00 C ATOM 210 O GLN A 16 6.742 8.178 -11.130 1.00 1.00 O ATOM 211 CB GLN A 16 8.737 10.317 -11.796 1.00 1.00 C ATOM 212 CG GLN A 16 10.008 11.017 -12.282 1.00 1.00 C ATOM 213 CD GLN A 16 9.708 12.495 -12.546 1.00 1.00 C ATOM 214 OE1 GLN A 16 9.425 12.878 -13.665 1.00 1.00 O ATOM 215 NE2 GLN A 16 9.755 13.349 -11.559 1.00 1.00 N ATOM 0 H GLN A 16 8.207 8.614 -13.684 1.00 1.00 H new ATOM 0 HA GLN A 16 9.971 8.624 -11.279 1.00 1.00 H new ATOM 0 HB2 GLN A 16 7.913 10.520 -12.480 1.00 1.00 H new ATOM 0 HB3 GLN A 16 8.445 10.707 -10.821 1.00 1.00 H new ATOM 0 HG2 GLN A 16 10.796 10.923 -11.535 1.00 1.00 H new ATOM 0 HG3 GLN A 16 10.373 10.541 -13.192 1.00 1.00 H new ATOM 0 HE21 GLN A 16 9.992 13.030 -10.620 1.00 1.00 H new ATOM 0 HE22 GLN A 16 9.555 14.335 -11.728 1.00 1.00 H new ATOM 224 N ALA A 17 8.319 7.614 -9.691 1.00 1.00 N ATOM 225 CA ALA A 17 7.346 6.970 -8.767 1.00 1.00 C ATOM 226 C ALA A 17 7.027 7.922 -7.609 1.00 1.00 C ATOM 227 O ALA A 17 7.886 8.247 -6.807 1.00 1.00 O ATOM 228 CB ALA A 17 7.941 5.671 -8.221 1.00 1.00 C ATOM 0 H ALA A 17 9.290 7.583 -9.380 1.00 1.00 H new ATOM 0 HA ALA A 17 6.427 6.745 -9.308 1.00 1.00 H new ATOM 0 HB1 ALA A 17 7.228 5.200 -7.544 1.00 1.00 H new ATOM 0 HB2 ALA A 17 8.158 4.994 -9.048 1.00 1.00 H new ATOM 0 HB3 ALA A 17 8.862 5.891 -7.681 1.00 1.00 H new ATOM 234 N LYS A 18 5.795 8.369 -7.518 1.00 1.00 N ATOM 235 CA LYS A 18 5.402 9.296 -6.427 1.00 1.00 C ATOM 236 C LYS A 18 4.719 8.508 -5.299 1.00 1.00 C ATOM 237 O LYS A 18 3.505 8.401 -5.247 1.00 1.00 O ATOM 238 CB LYS A 18 4.447 10.362 -6.979 1.00 1.00 C ATOM 239 CG LYS A 18 4.354 11.533 -5.997 1.00 1.00 C ATOM 240 CD LYS A 18 2.907 12.025 -5.916 1.00 1.00 C ATOM 241 CE LYS A 18 2.118 11.149 -4.937 1.00 1.00 C ATOM 242 NZ LYS A 18 1.047 11.962 -4.291 1.00 1.00 N ATOM 0 H LYS A 18 5.044 8.124 -8.163 1.00 1.00 H new ATOM 0 HA LYS A 18 6.290 9.786 -6.028 1.00 1.00 H new ATOM 0 HB2 LYS A 18 4.802 10.715 -7.947 1.00 1.00 H new ATOM 0 HB3 LYS A 18 3.459 9.930 -7.139 1.00 1.00 H new ATOM 0 HG2 LYS A 18 4.698 11.221 -5.011 1.00 1.00 H new ATOM 0 HG3 LYS A 18 5.006 12.344 -6.320 1.00 1.00 H new ATOM 0 HD2 LYS A 18 2.884 13.064 -5.589 1.00 1.00 H new ATOM 0 HD3 LYS A 18 2.445 11.991 -6.903 1.00 1.00 H new ATOM 0 HE2 LYS A 18 1.678 10.302 -5.464 1.00 1.00 H new ATOM 0 HE3 LYS A 18 2.786 10.741 -4.179 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 0.371 11.331 -3.816 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 1.472 12.603 -3.591 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 0.550 12.520 -5.015 1.00 1.00 H new ATOM 256 N CYS A 19 5.495 7.957 -4.393 1.00 1.00 N ATOM 257 CA CYS A 19 4.909 7.175 -3.260 1.00 1.00 C ATOM 258 C CYS A 19 4.360 8.149 -2.209 1.00 1.00 C ATOM 259 O CYS A 19 5.089 8.963 -1.668 1.00 1.00 O ATOM 260 CB CYS A 19 5.997 6.274 -2.647 1.00 1.00 C ATOM 261 SG CYS A 19 5.883 6.285 -0.836 1.00 1.00 S ATOM 0 H CYS A 19 6.513 8.017 -4.392 1.00 1.00 H new ATOM 0 HA CYS A 19 4.095 6.545 -3.618 1.00 1.00 H new ATOM 0 HB2 CYS A 19 5.886 5.255 -3.018 1.00 1.00 H new ATOM 0 HB3 CYS A 19 6.983 6.621 -2.958 1.00 1.00 H new ATOM 266 N ASP A 20 3.077 8.077 -1.925 1.00 1.00 N ATOM 267 CA ASP A 20 2.477 9.006 -0.915 1.00 1.00 C ATOM 268 C ASP A 20 1.088 8.517 -0.494 1.00 1.00 C ATOM 269 O ASP A 20 0.300 8.082 -1.314 1.00 1.00 O ATOM 270 CB ASP A 20 2.363 10.412 -1.514 1.00 1.00 C ATOM 271 CG ASP A 20 2.215 11.443 -0.392 1.00 1.00 C ATOM 272 OD1 ASP A 20 3.233 11.916 0.082 1.00 1.00 O ATOM 273 OD2 ASP A 20 1.087 11.747 -0.035 1.00 1.00 O ATOM 0 H ASP A 20 2.424 7.417 -2.348 1.00 1.00 H new ATOM 0 HA ASP A 20 3.122 9.031 -0.037 1.00 1.00 H new ATOM 0 HB2 ASP A 20 3.247 10.635 -2.111 1.00 1.00 H new ATOM 0 HB3 ASP A 20 1.504 10.464 -2.183 1.00 1.00 H new ATOM 278 N ASN A 21 0.792 8.591 0.779 1.00 1.00 N ATOM 279 CA ASN A 21 -0.532 8.136 1.294 1.00 1.00 C ATOM 280 C ASN A 21 -0.775 6.686 0.855 1.00 1.00 C ATOM 281 O ASN A 21 -1.866 6.322 0.448 1.00 1.00 O ATOM 282 CB ASN A 21 -1.632 9.049 0.729 1.00 1.00 C ATOM 283 CG ASN A 21 -2.663 9.347 1.823 1.00 1.00 C ATOM 284 OD1 ASN A 21 -2.656 10.414 2.405 1.00 1.00 O ATOM 285 ND2 ASN A 21 -3.556 8.444 2.127 1.00 1.00 N ATOM 0 H ASN A 21 1.423 8.954 1.493 1.00 1.00 H new ATOM 0 HA ASN A 21 -0.547 8.186 2.383 1.00 1.00 H new ATOM 0 HB2 ASN A 21 -1.195 9.978 0.363 1.00 1.00 H new ATOM 0 HB3 ASN A 21 -2.117 8.569 -0.121 1.00 1.00 H new ATOM 0 HD21 ASN A 21 -4.247 8.634 2.853 1.00 1.00 H new ATOM 0 HD22 ASN A 21 -3.562 7.548 1.639 1.00 1.00 H new ATOM 292 N ASP A 22 0.241 5.860 0.920 1.00 1.00 N ATOM 293 CA ASP A 22 0.102 4.435 0.492 1.00 1.00 C ATOM 294 C ASP A 22 -0.291 4.390 -0.985 1.00 1.00 C ATOM 295 O ASP A 22 -0.964 3.477 -1.431 1.00 1.00 O ATOM 296 CB ASP A 22 -0.958 3.736 1.351 1.00 1.00 C ATOM 297 CG ASP A 22 -0.670 2.231 1.412 1.00 1.00 C ATOM 298 OD1 ASP A 22 0.206 1.844 2.161 1.00 1.00 O ATOM 299 OD2 ASP A 22 -1.340 1.491 0.711 1.00 1.00 O ATOM 0 H ASP A 22 1.170 6.116 1.255 1.00 1.00 H new ATOM 0 HA ASP A 22 1.051 3.916 0.624 1.00 1.00 H new ATOM 0 HB2 ASP A 22 -0.959 4.156 2.357 1.00 1.00 H new ATOM 0 HB3 ASP A 22 -1.950 3.909 0.933 1.00 1.00 H new ATOM 304 N LYS A 23 0.114 5.379 -1.754 1.00 1.00 N ATOM 305 CA LYS A 23 -0.226 5.408 -3.206 1.00 1.00 C ATOM 306 C LYS A 23 0.988 5.849 -4.013 1.00 1.00 C ATOM 307 O LYS A 23 1.402 6.996 -3.955 1.00 1.00 O ATOM 308 CB LYS A 23 -1.382 6.390 -3.435 1.00 1.00 C ATOM 309 CG LYS A 23 -2.663 5.612 -3.752 1.00 1.00 C ATOM 310 CD LYS A 23 -3.793 6.084 -2.835 1.00 1.00 C ATOM 311 CE LYS A 23 -3.853 5.190 -1.594 1.00 1.00 C ATOM 312 NZ LYS A 23 -4.659 5.862 -0.532 1.00 1.00 N ATOM 0 H LYS A 23 0.670 6.170 -1.429 1.00 1.00 H new ATOM 0 HA LYS A 23 -0.524 4.410 -3.529 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -1.529 7.007 -2.549 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -1.142 7.065 -4.257 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -2.942 5.761 -4.795 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -2.494 4.544 -3.617 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -3.628 7.121 -2.541 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -4.744 6.051 -3.366 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -4.297 4.228 -1.848 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -2.846 4.990 -1.228 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -5.304 5.172 -0.097 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -4.023 6.247 0.195 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -5.212 6.636 -0.953 1.00 1.00 H new ATOM 326 N CYS A 24 1.574 4.944 -4.759 1.00 1.00 N ATOM 327 CA CYS A 24 2.777 5.290 -5.571 1.00 1.00 C ATOM 328 C CYS A 24 2.362 5.560 -7.021 1.00 1.00 C ATOM 329 O CYS A 24 1.820 4.700 -7.692 1.00 1.00 O ATOM 330 CB CYS A 24 3.772 4.130 -5.520 1.00 1.00 C ATOM 331 SG CYS A 24 5.293 4.604 -6.377 1.00 1.00 S ATOM 0 H CYS A 24 1.267 3.975 -4.839 1.00 1.00 H new ATOM 0 HA CYS A 24 3.246 6.186 -5.165 1.00 1.00 H new ATOM 0 HB2 CYS A 24 3.991 3.870 -4.484 1.00 1.00 H new ATOM 0 HB3 CYS A 24 3.340 3.245 -5.986 1.00 1.00 H new ATOM 336 N VAL A 25 2.620 6.751 -7.505 1.00 1.00 N ATOM 337 CA VAL A 25 2.250 7.102 -8.911 1.00 1.00 C ATOM 338 C VAL A 25 3.468 6.891 -9.818 1.00 1.00 C ATOM 339 O VAL A 25 4.304 7.764 -9.967 1.00 1.00 O ATOM 340 CB VAL A 25 1.800 8.570 -8.971 1.00 1.00 C ATOM 341 CG1 VAL A 25 1.222 8.874 -10.356 1.00 1.00 C ATOM 342 CG2 VAL A 25 0.725 8.826 -7.908 1.00 1.00 C ATOM 0 H VAL A 25 3.074 7.500 -6.982 1.00 1.00 H new ATOM 0 HA VAL A 25 1.432 6.465 -9.249 1.00 1.00 H new ATOM 0 HB VAL A 25 2.659 9.215 -8.783 1.00 1.00 H new ATOM 0 HG11 VAL A 25 0.903 9.916 -10.397 1.00 1.00 H new ATOM 0 HG12 VAL A 25 1.984 8.698 -11.115 1.00 1.00 H new ATOM 0 HG13 VAL A 25 0.366 8.225 -10.544 1.00 1.00 H new ATOM 0 HG21 VAL A 25 0.409 9.868 -7.954 1.00 1.00 H new ATOM 0 HG22 VAL A 25 -0.132 8.178 -8.094 1.00 1.00 H new ATOM 0 HG23 VAL A 25 1.133 8.614 -6.920 1.00 1.00 H new ATOM 352 N CYS A 26 3.577 5.728 -10.422 1.00 1.00 N ATOM 353 CA CYS A 26 4.735 5.439 -11.316 1.00 1.00 C ATOM 354 C CYS A 26 4.427 5.942 -12.736 1.00 1.00 C ATOM 355 O CYS A 26 3.858 5.232 -13.547 1.00 1.00 O ATOM 356 CB CYS A 26 4.999 3.927 -11.335 1.00 1.00 C ATOM 357 SG CYS A 26 6.446 3.562 -12.367 1.00 1.00 S ATOM 0 H CYS A 26 2.906 4.965 -10.330 1.00 1.00 H new ATOM 0 HA CYS A 26 5.623 5.951 -10.945 1.00 1.00 H new ATOM 0 HB2 CYS A 26 5.166 3.566 -10.320 1.00 1.00 H new ATOM 0 HB3 CYS A 26 4.125 3.402 -11.721 1.00 1.00 H new ATOM 362 N GLU A 27 4.803 7.165 -13.035 1.00 1.00 N ATOM 363 CA GLU A 27 4.542 7.731 -14.396 1.00 1.00 C ATOM 364 C GLU A 27 5.759 7.466 -15.299 1.00 1.00 C ATOM 365 O GLU A 27 6.858 7.882 -14.988 1.00 1.00 O ATOM 366 CB GLU A 27 4.281 9.244 -14.294 1.00 1.00 C ATOM 367 CG GLU A 27 5.470 9.949 -13.623 1.00 1.00 C ATOM 368 CD GLU A 27 4.969 10.819 -12.464 1.00 1.00 C ATOM 369 OE1 GLU A 27 4.745 10.278 -11.395 1.00 1.00 O ATOM 370 OE2 GLU A 27 4.818 12.013 -12.668 1.00 1.00 O ATOM 0 H GLU A 27 5.281 7.796 -12.392 1.00 1.00 H new ATOM 0 HA GLU A 27 3.662 7.252 -14.826 1.00 1.00 H new ATOM 0 HB2 GLU A 27 4.118 9.659 -15.289 1.00 1.00 H new ATOM 0 HB3 GLU A 27 3.372 9.425 -13.720 1.00 1.00 H new ATOM 0 HG2 GLU A 27 6.182 9.211 -13.255 1.00 1.00 H new ATOM 0 HG3 GLU A 27 5.998 10.565 -14.351 1.00 1.00 H new ATOM 377 N PRO A 28 5.524 6.771 -16.394 1.00 1.00 N ATOM 378 CA PRO A 28 6.587 6.420 -17.361 1.00 1.00 C ATOM 379 C PRO A 28 6.982 7.634 -18.210 1.00 1.00 C ATOM 380 O PRO A 28 6.155 8.240 -18.869 1.00 1.00 O ATOM 381 CB PRO A 28 5.948 5.323 -18.218 1.00 1.00 C ATOM 382 CG PRO A 28 4.417 5.496 -18.079 1.00 1.00 C ATOM 383 CD PRO A 28 4.181 6.279 -16.774 1.00 1.00 C ATOM 0 HA PRO A 28 7.508 6.092 -16.879 1.00 1.00 H new ATOM 0 HB2 PRO A 28 6.256 5.415 -19.259 1.00 1.00 H new ATOM 0 HB3 PRO A 28 6.259 4.335 -17.879 1.00 1.00 H new ATOM 0 HG2 PRO A 28 4.009 6.035 -18.934 1.00 1.00 H new ATOM 0 HG3 PRO A 28 3.919 4.527 -18.045 1.00 1.00 H new ATOM 0 HD2 PRO A 28 3.484 7.103 -16.925 1.00 1.00 H new ATOM 0 HD3 PRO A 28 3.757 5.641 -15.999 1.00 1.00 H new ATOM 391 N ILE A 29 8.248 7.984 -18.198 1.00 1.00 N ATOM 392 CA ILE A 29 8.727 9.153 -19.001 1.00 1.00 C ATOM 393 C ILE A 29 9.800 8.684 -19.996 1.00 1.00 C ATOM 394 O ILE A 29 10.783 8.099 -19.560 1.00 1.00 O ATOM 395 CB ILE A 29 9.319 10.219 -18.064 1.00 1.00 C ATOM 396 CG1 ILE A 29 8.303 10.572 -16.968 1.00 1.00 C ATOM 397 CG2 ILE A 29 9.649 11.480 -18.868 1.00 1.00 C ATOM 398 CD1 ILE A 29 8.949 10.372 -15.594 1.00 1.00 C ATOM 399 OXT ILE A 29 9.619 8.918 -21.179 1.00 1.00 O ATOM 0 H ILE A 29 8.973 7.506 -17.663 1.00 1.00 H new ATOM 0 HA ILE A 29 7.889 9.585 -19.548 1.00 1.00 H new ATOM 0 HB ILE A 29 10.226 9.826 -17.605 1.00 1.00 H new ATOM 0 HG12 ILE A 29 7.974 11.605 -17.081 1.00 1.00 H new ATOM 0 HG13 ILE A 29 7.418 9.943 -17.061 1.00 1.00 H new ATOM 0 HG21 ILE A 29 10.069 12.236 -18.204 1.00 1.00 H new ATOM 0 HG22 ILE A 29 10.374 11.237 -19.645 1.00 1.00 H new ATOM 0 HG23 ILE A 29 8.740 11.866 -19.328 1.00 1.00 H new ATOM 0 HD11 ILE A 29 8.230 10.622 -14.814 1.00 1.00 H new ATOM 0 HD12 ILE A 29 9.256 9.332 -15.484 1.00 1.00 H new ATOM 0 HD13 ILE A 29 9.821 11.020 -15.504 1.00 1.00 H new TER 411 ILE A 29