USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 176 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 X(o=0.071,f=0.059) USER MOD Set 1.2: A 23 LYS NZ :NH3+ -174:sc= 0.0715 (180deg=0.0595) USER MOD Single : A 1 VAL N :NH3+ -170:sc= -0.631 (180deg=-0.907) USER MOD Single : A 2 SER OG : rot 132:sc= 0.683 USER MOD Single : A 9 HIS : no HD1:sc= -0.0853 X(o=-0.085,f=0.0071) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 108:sc= 0.406 USER MOD Single : A 13 GLN : amide:sc= 0.39 X(o=0.39,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 157:sc= -0.0267 (180deg=-0.341) USER MOD Single : A 16 GLN : amide:sc= -0.633 X(o=-0.63,f=-0.86) USER MOD Single : A 18 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0229) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 0.971 0.277 -0.407 1.00 1.00 N ATOM 2 CA VAL A 1 1.865 0.100 -1.593 1.00 1.00 C ATOM 3 C VAL A 1 3.325 0.342 -1.186 1.00 1.00 C ATOM 4 O VAL A 1 3.607 1.072 -0.251 1.00 1.00 O ATOM 5 CB VAL A 1 1.474 1.091 -2.705 1.00 1.00 C ATOM 6 CG1 VAL A 1 -0.019 0.985 -2.994 1.00 1.00 C ATOM 7 CG2 VAL A 1 1.807 2.526 -2.274 1.00 1.00 C ATOM 0 H1 VAL A 1 0.012 -0.050 -0.643 1.00 1.00 H new ATOM 0 H2 VAL A 1 1.340 -0.278 0.392 1.00 1.00 H new ATOM 0 H3 VAL A 1 0.938 1.283 -0.144 1.00 1.00 H new ATOM 0 HA VAL A 1 1.755 -0.919 -1.965 1.00 1.00 H new ATOM 0 HB VAL A 1 2.037 0.845 -3.605 1.00 1.00 H new ATOM 0 HG11 VAL A 1 -0.288 1.689 -3.782 1.00 1.00 H new ATOM 0 HG12 VAL A 1 -0.256 -0.029 -3.317 1.00 1.00 H new ATOM 0 HG13 VAL A 1 -0.582 1.219 -2.090 1.00 1.00 H new ATOM 0 HG21 VAL A 1 1.527 3.219 -3.068 1.00 1.00 H new ATOM 0 HG22 VAL A 1 1.255 2.771 -1.367 1.00 1.00 H new ATOM 0 HG23 VAL A 1 2.877 2.609 -2.081 1.00 1.00 H new ATOM 19 N SER A 2 4.255 -0.255 -1.888 1.00 1.00 N ATOM 20 CA SER A 2 5.698 -0.064 -1.557 1.00 1.00 C ATOM 21 C SER A 2 6.180 1.273 -2.103 1.00 1.00 C ATOM 22 O SER A 2 5.743 1.724 -3.149 1.00 1.00 O ATOM 23 CB SER A 2 6.533 -1.186 -2.194 1.00 1.00 C ATOM 24 OG SER A 2 7.880 -0.742 -2.370 1.00 1.00 O ATOM 0 H SER A 2 4.074 -0.870 -2.681 1.00 1.00 H new ATOM 0 HA SER A 2 5.814 -0.086 -0.473 1.00 1.00 H new ATOM 0 HB2 SER A 2 6.512 -2.073 -1.561 1.00 1.00 H new ATOM 0 HB3 SER A 2 6.105 -1.470 -3.155 1.00 1.00 H new ATOM 0 HG SER A 2 8.496 -1.423 -2.029 1.00 1.00 H new ATOM 30 N CYS A 3 7.106 1.892 -1.416 1.00 1.00 N ATOM 31 CA CYS A 3 7.656 3.181 -1.897 1.00 1.00 C ATOM 32 C CYS A 3 9.107 2.969 -2.345 1.00 1.00 C ATOM 33 O CYS A 3 9.920 3.879 -2.319 1.00 1.00 O ATOM 34 CB CYS A 3 7.586 4.233 -0.781 1.00 1.00 C ATOM 35 SG CYS A 3 5.942 4.209 -0.016 1.00 1.00 S ATOM 0 H CYS A 3 7.502 1.553 -0.539 1.00 1.00 H new ATOM 0 HA CYS A 3 7.067 3.540 -2.741 1.00 1.00 H new ATOM 0 HB2 CYS A 3 8.350 4.031 -0.030 1.00 1.00 H new ATOM 0 HB3 CYS A 3 7.793 5.223 -1.188 1.00 1.00 H new ATOM 40 N GLU A 4 9.426 1.766 -2.766 1.00 1.00 N ATOM 41 CA GLU A 4 10.805 1.462 -3.231 1.00 1.00 C ATOM 42 C GLU A 4 10.746 0.530 -4.450 1.00 1.00 C ATOM 43 O GLU A 4 11.365 0.795 -5.466 1.00 1.00 O ATOM 44 CB GLU A 4 11.606 0.806 -2.099 1.00 1.00 C ATOM 45 CG GLU A 4 10.767 -0.259 -1.391 1.00 1.00 C ATOM 46 CD GLU A 4 11.429 -0.639 -0.065 1.00 1.00 C ATOM 47 OE1 GLU A 4 12.243 -1.550 -0.069 1.00 1.00 O ATOM 48 OE2 GLU A 4 11.110 -0.017 0.927 1.00 1.00 O ATOM 0 H GLU A 4 8.778 0.979 -2.805 1.00 1.00 H new ATOM 0 HA GLU A 4 11.301 2.389 -3.518 1.00 1.00 H new ATOM 0 HB2 GLU A 4 12.512 0.354 -2.502 1.00 1.00 H new ATOM 0 HB3 GLU A 4 11.920 1.565 -1.382 1.00 1.00 H new ATOM 0 HG2 GLU A 4 9.760 0.118 -1.211 1.00 1.00 H new ATOM 0 HG3 GLU A 4 10.669 -1.140 -2.025 1.00 1.00 H new ATOM 55 N ASP A 5 9.996 -0.538 -4.363 1.00 1.00 N ATOM 56 CA ASP A 5 9.878 -1.480 -5.519 1.00 1.00 C ATOM 57 C ASP A 5 9.001 -0.846 -6.604 1.00 1.00 C ATOM 58 O ASP A 5 9.274 -0.977 -7.785 1.00 1.00 O ATOM 59 CB ASP A 5 9.244 -2.795 -5.045 1.00 1.00 C ATOM 60 CG ASP A 5 9.411 -3.871 -6.125 1.00 1.00 C ATOM 61 OD1 ASP A 5 10.502 -4.410 -6.236 1.00 1.00 O ATOM 62 OD2 ASP A 5 8.443 -4.138 -6.820 1.00 1.00 O ATOM 0 H ASP A 5 9.457 -0.800 -3.538 1.00 1.00 H new ATOM 0 HA ASP A 5 10.868 -1.684 -5.927 1.00 1.00 H new ATOM 0 HB2 ASP A 5 9.713 -3.122 -4.117 1.00 1.00 H new ATOM 0 HB3 ASP A 5 8.186 -2.643 -4.831 1.00 1.00 H new ATOM 67 N CYS A 6 7.955 -0.150 -6.211 1.00 1.00 N ATOM 68 CA CYS A 6 7.053 0.502 -7.209 1.00 1.00 C ATOM 69 C CYS A 6 7.853 1.504 -8.065 1.00 1.00 C ATOM 70 O CYS A 6 7.795 1.438 -9.280 1.00 1.00 O ATOM 71 CB CYS A 6 5.921 1.231 -6.478 1.00 1.00 C ATOM 72 SG CYS A 6 4.460 1.293 -7.543 1.00 1.00 S ATOM 0 H CYS A 6 7.690 -0.008 -5.236 1.00 1.00 H new ATOM 0 HA CYS A 6 6.629 -0.261 -7.861 1.00 1.00 H new ATOM 0 HB2 CYS A 6 5.684 0.717 -5.547 1.00 1.00 H new ATOM 0 HB3 CYS A 6 6.235 2.241 -6.214 1.00 1.00 H new ATOM 77 N PRO A 7 8.593 2.394 -7.419 1.00 1.00 N ATOM 78 CA PRO A 7 9.419 3.396 -8.125 1.00 1.00 C ATOM 79 C PRO A 7 10.648 2.732 -8.764 1.00 1.00 C ATOM 80 O PRO A 7 11.099 3.153 -9.814 1.00 1.00 O ATOM 81 CB PRO A 7 9.817 4.387 -7.027 1.00 1.00 C ATOM 82 CG PRO A 7 9.675 3.629 -5.688 1.00 1.00 C ATOM 83 CD PRO A 7 8.680 2.482 -5.942 1.00 1.00 C ATOM 0 HA PRO A 7 8.891 3.884 -8.945 1.00 1.00 H new ATOM 0 HB2 PRO A 7 10.840 4.736 -7.170 1.00 1.00 H new ATOM 0 HB3 PRO A 7 9.174 5.267 -7.046 1.00 1.00 H new ATOM 0 HG2 PRO A 7 10.638 3.241 -5.357 1.00 1.00 H new ATOM 0 HG3 PRO A 7 9.311 4.292 -4.903 1.00 1.00 H new ATOM 0 HD2 PRO A 7 9.032 1.546 -5.508 1.00 1.00 H new ATOM 0 HD3 PRO A 7 7.707 2.693 -5.498 1.00 1.00 H new ATOM 91 N GLU A 8 11.181 1.692 -8.155 1.00 1.00 N ATOM 92 CA GLU A 8 12.368 0.998 -8.746 1.00 1.00 C ATOM 93 C GLU A 8 11.966 0.389 -10.092 1.00 1.00 C ATOM 94 O GLU A 8 12.627 0.586 -11.099 1.00 1.00 O ATOM 95 CB GLU A 8 12.847 -0.099 -7.792 1.00 1.00 C ATOM 96 CG GLU A 8 13.913 -0.966 -8.477 1.00 1.00 C ATOM 97 CD GLU A 8 13.303 -2.317 -8.873 1.00 1.00 C ATOM 98 OE1 GLU A 8 13.054 -3.121 -7.986 1.00 1.00 O ATOM 99 OE2 GLU A 8 13.099 -2.528 -10.058 1.00 1.00 O ATOM 0 H GLU A 8 10.843 1.298 -7.277 1.00 1.00 H new ATOM 0 HA GLU A 8 13.180 1.709 -8.898 1.00 1.00 H new ATOM 0 HB2 GLU A 8 13.258 0.349 -6.887 1.00 1.00 H new ATOM 0 HB3 GLU A 8 12.004 -0.719 -7.486 1.00 1.00 H new ATOM 0 HG2 GLU A 8 14.297 -0.456 -9.361 1.00 1.00 H new ATOM 0 HG3 GLU A 8 14.757 -1.120 -7.805 1.00 1.00 H new ATOM 106 N HIS A 9 10.874 -0.317 -10.109 1.00 1.00 N ATOM 107 CA HIS A 9 10.393 -0.929 -11.383 1.00 1.00 C ATOM 108 C HIS A 9 10.012 0.178 -12.357 1.00 1.00 C ATOM 109 O HIS A 9 10.076 0.007 -13.560 1.00 1.00 O ATOM 110 CB HIS A 9 9.188 -1.832 -11.112 1.00 1.00 C ATOM 111 CG HIS A 9 9.669 -3.170 -10.622 1.00 1.00 C ATOM 112 ND1 HIS A 9 9.726 -4.283 -11.444 1.00 1.00 N ATOM 113 CD2 HIS A 9 10.124 -3.585 -9.397 1.00 1.00 C ATOM 114 CE1 HIS A 9 10.201 -5.305 -10.709 1.00 1.00 C ATOM 115 NE2 HIS A 9 10.459 -4.934 -9.454 1.00 1.00 N ATOM 0 H HIS A 9 10.289 -0.500 -9.294 1.00 1.00 H new ATOM 0 HA HIS A 9 11.188 -1.536 -11.817 1.00 1.00 H new ATOM 0 HB2 HIS A 9 8.535 -1.373 -10.369 1.00 1.00 H new ATOM 0 HB3 HIS A 9 8.600 -1.955 -12.021 1.00 1.00 H new ATOM 0 HD2 HIS A 9 10.209 -2.959 -8.521 1.00 1.00 H new ATOM 0 HE1 HIS A 9 10.355 -6.304 -11.089 1.00 1.00 H new ATOM 0 HE2 HIS A 9 10.823 -5.514 -8.699 1.00 1.00 H new ATOM 123 N CYS A 10 9.660 1.334 -11.842 1.00 1.00 N ATOM 124 CA CYS A 10 9.327 2.477 -12.733 1.00 1.00 C ATOM 125 C CYS A 10 10.645 3.030 -13.290 1.00 1.00 C ATOM 126 O CYS A 10 10.705 3.509 -14.404 1.00 1.00 O ATOM 127 CB CYS A 10 8.599 3.565 -11.932 1.00 1.00 C ATOM 128 SG CYS A 10 7.085 4.043 -12.800 1.00 1.00 S ATOM 0 H CYS A 10 9.591 1.529 -10.843 1.00 1.00 H new ATOM 0 HA CYS A 10 8.675 2.155 -13.545 1.00 1.00 H new ATOM 0 HB2 CYS A 10 8.358 3.197 -10.935 1.00 1.00 H new ATOM 0 HB3 CYS A 10 9.247 4.432 -11.804 1.00 1.00 H new ATOM 133 N SER A 11 11.711 2.927 -12.520 1.00 1.00 N ATOM 134 CA SER A 11 13.046 3.419 -12.989 1.00 1.00 C ATOM 135 C SER A 11 13.458 2.633 -14.238 1.00 1.00 C ATOM 136 O SER A 11 14.131 3.154 -15.110 1.00 1.00 O ATOM 137 CB SER A 11 14.088 3.214 -11.886 1.00 1.00 C ATOM 138 OG SER A 11 15.120 4.183 -12.029 1.00 1.00 O ATOM 0 H SER A 11 11.709 2.521 -11.584 1.00 1.00 H new ATOM 0 HA SER A 11 12.983 4.481 -13.227 1.00 1.00 H new ATOM 0 HB2 SER A 11 13.620 3.306 -10.906 1.00 1.00 H new ATOM 0 HB3 SER A 11 14.506 2.209 -11.947 1.00 1.00 H new ATOM 0 HG SER A 11 15.788 4.056 -11.324 1.00 1.00 H new ATOM 144 N THR A 12 13.040 1.383 -14.323 1.00 1.00 N ATOM 145 CA THR A 12 13.368 0.522 -15.507 1.00 1.00 C ATOM 146 C THR A 12 13.294 1.347 -16.805 1.00 1.00 C ATOM 147 O THR A 12 14.198 1.310 -17.620 1.00 1.00 O ATOM 148 CB THR A 12 12.350 -0.616 -15.584 1.00 1.00 C ATOM 149 OG1 THR A 12 12.436 -1.405 -14.404 1.00 1.00 O ATOM 150 CG2 THR A 12 12.640 -1.493 -16.806 1.00 1.00 C ATOM 0 H THR A 12 12.477 0.921 -13.609 1.00 1.00 H new ATOM 0 HA THR A 12 14.377 0.127 -15.394 1.00 1.00 H new ATOM 0 HB THR A 12 11.348 -0.197 -15.674 1.00 1.00 H new ATOM 0 HG1 THR A 12 11.650 -1.241 -13.843 1.00 1.00 H new ATOM 0 HG21 THR A 12 11.911 -2.302 -16.855 1.00 1.00 H new ATOM 0 HG22 THR A 12 12.573 -0.889 -17.711 1.00 1.00 H new ATOM 0 HG23 THR A 12 13.642 -1.913 -16.723 1.00 1.00 H new ATOM 158 N GLN A 13 12.226 2.089 -16.990 1.00 1.00 N ATOM 159 CA GLN A 13 12.084 2.923 -18.223 1.00 1.00 C ATOM 160 C GLN A 13 12.191 4.410 -17.842 1.00 1.00 C ATOM 161 O GLN A 13 11.329 5.207 -18.169 1.00 1.00 O ATOM 162 CB GLN A 13 10.722 2.636 -18.873 1.00 1.00 C ATOM 163 CG GLN A 13 10.722 3.142 -20.320 1.00 1.00 C ATOM 164 CD GLN A 13 9.395 3.847 -20.617 1.00 1.00 C ATOM 165 OE1 GLN A 13 8.530 3.289 -21.262 1.00 1.00 O ATOM 166 NE2 GLN A 13 9.196 5.060 -20.172 1.00 1.00 N ATOM 0 H GLN A 13 11.445 2.151 -16.336 1.00 1.00 H new ATOM 0 HA GLN A 13 12.874 2.680 -18.933 1.00 1.00 H new ATOM 0 HB2 GLN A 13 10.517 1.566 -18.852 1.00 1.00 H new ATOM 0 HB3 GLN A 13 9.928 3.124 -18.307 1.00 1.00 H new ATOM 0 HG2 GLN A 13 11.554 3.829 -20.476 1.00 1.00 H new ATOM 0 HG3 GLN A 13 10.865 2.308 -21.008 1.00 1.00 H new ATOM 0 HE21 GLN A 13 9.921 5.530 -19.630 1.00 1.00 H new ATOM 0 HE22 GLN A 13 8.315 5.537 -20.367 1.00 1.00 H new ATOM 175 N LYS A 14 13.248 4.771 -17.136 1.00 1.00 N ATOM 176 CA LYS A 14 13.459 6.193 -16.688 1.00 1.00 C ATOM 177 C LYS A 14 12.139 6.789 -16.173 1.00 1.00 C ATOM 178 O LYS A 14 11.824 7.946 -16.399 1.00 1.00 O ATOM 179 CB LYS A 14 14.038 7.040 -17.841 1.00 1.00 C ATOM 180 CG LYS A 14 13.089 7.058 -19.040 1.00 1.00 C ATOM 181 CD LYS A 14 13.647 7.990 -20.121 1.00 1.00 C ATOM 182 CE LYS A 14 14.684 7.241 -20.963 1.00 1.00 C ATOM 183 NZ LYS A 14 13.994 6.261 -21.855 1.00 1.00 N ATOM 0 H LYS A 14 13.985 4.127 -16.848 1.00 1.00 H new ATOM 0 HA LYS A 14 14.179 6.202 -15.869 1.00 1.00 H new ATOM 0 HB2 LYS A 14 14.213 8.059 -17.496 1.00 1.00 H new ATOM 0 HB3 LYS A 14 15.004 6.636 -18.144 1.00 1.00 H new ATOM 0 HG2 LYS A 14 12.971 6.051 -19.439 1.00 1.00 H new ATOM 0 HG3 LYS A 14 12.100 7.395 -18.729 1.00 1.00 H new ATOM 0 HD2 LYS A 14 12.839 8.349 -20.758 1.00 1.00 H new ATOM 0 HD3 LYS A 14 14.103 8.866 -19.660 1.00 1.00 H new ATOM 0 HE2 LYS A 14 15.261 7.947 -21.560 1.00 1.00 H new ATOM 0 HE3 LYS A 14 15.389 6.723 -20.313 1.00 1.00 H new ATOM 0 HZ1 LYS A 14 14.603 6.044 -22.669 1.00 1.00 H new ATOM 0 HZ2 LYS A 14 13.799 5.387 -21.326 1.00 1.00 H new ATOM 0 HZ3 LYS A 14 13.099 6.669 -22.192 1.00 1.00 H new ATOM 197 N ALA A 15 11.371 5.991 -15.469 1.00 1.00 N ATOM 198 CA ALA A 15 10.067 6.465 -14.911 1.00 1.00 C ATOM 199 C ALA A 15 10.197 6.618 -13.389 1.00 1.00 C ATOM 200 O ALA A 15 11.029 5.981 -12.764 1.00 1.00 O ATOM 201 CB ALA A 15 8.975 5.439 -15.238 1.00 1.00 C ATOM 0 H ALA A 15 11.597 5.019 -15.256 1.00 1.00 H new ATOM 0 HA ALA A 15 9.802 7.427 -15.350 1.00 1.00 H new ATOM 0 HB1 ALA A 15 8.022 5.780 -14.833 1.00 1.00 H new ATOM 0 HB2 ALA A 15 8.891 5.329 -16.319 1.00 1.00 H new ATOM 0 HB3 ALA A 15 9.234 4.478 -14.794 1.00 1.00 H new ATOM 207 N GLN A 16 9.395 7.465 -12.789 1.00 1.00 N ATOM 208 CA GLN A 16 9.482 7.668 -11.308 1.00 1.00 C ATOM 209 C GLN A 16 8.102 7.478 -10.669 1.00 1.00 C ATOM 210 O GLN A 16 7.152 8.151 -11.020 1.00 1.00 O ATOM 211 CB GLN A 16 9.986 9.085 -11.018 1.00 1.00 C ATOM 212 CG GLN A 16 11.494 9.165 -11.286 1.00 1.00 C ATOM 213 CD GLN A 16 11.745 9.441 -12.772 1.00 1.00 C ATOM 214 OE1 GLN A 16 12.436 8.690 -13.432 1.00 1.00 O ATOM 215 NE2 GLN A 16 11.213 10.494 -13.334 1.00 1.00 N ATOM 0 H GLN A 16 8.684 8.024 -13.261 1.00 1.00 H new ATOM 0 HA GLN A 16 10.173 6.937 -10.888 1.00 1.00 H new ATOM 0 HB2 GLN A 16 9.457 9.804 -11.644 1.00 1.00 H new ATOM 0 HB3 GLN A 16 9.777 9.350 -9.982 1.00 1.00 H new ATOM 0 HG2 GLN A 16 11.939 9.955 -10.680 1.00 1.00 H new ATOM 0 HG3 GLN A 16 11.974 8.231 -10.994 1.00 1.00 H new ATOM 0 HE21 GLN A 16 10.632 11.127 -12.784 1.00 1.00 H new ATOM 0 HE22 GLN A 16 11.378 10.683 -14.323 1.00 1.00 H new ATOM 224 N ALA A 17 7.992 6.567 -9.729 1.00 1.00 N ATOM 225 CA ALA A 17 6.686 6.327 -9.053 1.00 1.00 C ATOM 226 C ALA A 17 6.646 7.095 -7.731 1.00 1.00 C ATOM 227 O ALA A 17 7.440 6.849 -6.837 1.00 1.00 O ATOM 228 CB ALA A 17 6.511 4.830 -8.779 1.00 1.00 C ATOM 0 H ALA A 17 8.759 5.979 -9.403 1.00 1.00 H new ATOM 0 HA ALA A 17 5.879 6.671 -9.700 1.00 1.00 H new ATOM 0 HB1 ALA A 17 5.555 4.660 -8.285 1.00 1.00 H new ATOM 0 HB2 ALA A 17 6.535 4.282 -9.721 1.00 1.00 H new ATOM 0 HB3 ALA A 17 7.319 4.481 -8.136 1.00 1.00 H new ATOM 234 N LYS A 18 5.731 8.025 -7.595 1.00 1.00 N ATOM 235 CA LYS A 18 5.641 8.810 -6.329 1.00 1.00 C ATOM 236 C LYS A 18 4.782 8.047 -5.309 1.00 1.00 C ATOM 237 O LYS A 18 3.569 8.000 -5.405 1.00 1.00 O ATOM 238 CB LYS A 18 5.043 10.204 -6.597 1.00 1.00 C ATOM 239 CG LYS A 18 3.728 10.089 -7.374 1.00 1.00 C ATOM 240 CD LYS A 18 2.934 11.391 -7.237 1.00 1.00 C ATOM 241 CE LYS A 18 3.139 12.252 -8.487 1.00 1.00 C ATOM 242 NZ LYS A 18 2.303 11.724 -9.604 1.00 1.00 N ATOM 0 H LYS A 18 5.044 8.272 -8.307 1.00 1.00 H new ATOM 0 HA LYS A 18 6.644 8.943 -5.924 1.00 1.00 H new ATOM 0 HB2 LYS A 18 4.869 10.718 -5.652 1.00 1.00 H new ATOM 0 HB3 LYS A 18 5.753 10.807 -7.162 1.00 1.00 H new ATOM 0 HG2 LYS A 18 3.932 9.885 -8.425 1.00 1.00 H new ATOM 0 HG3 LYS A 18 3.142 9.252 -6.994 1.00 1.00 H new ATOM 0 HD2 LYS A 18 1.875 11.171 -7.105 1.00 1.00 H new ATOM 0 HD3 LYS A 18 3.259 11.936 -6.351 1.00 1.00 H new ATOM 0 HE2 LYS A 18 2.869 13.287 -8.276 1.00 1.00 H new ATOM 0 HE3 LYS A 18 4.191 12.249 -8.774 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 2.297 12.408 -10.387 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 2.698 10.821 -9.936 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 1.330 11.574 -9.269 1.00 1.00 H new ATOM 256 N CYS A 19 5.417 7.451 -4.328 1.00 1.00 N ATOM 257 CA CYS A 19 4.664 6.693 -3.284 1.00 1.00 C ATOM 258 C CYS A 19 4.201 7.683 -2.208 1.00 1.00 C ATOM 259 O CYS A 19 4.961 8.060 -1.332 1.00 1.00 O ATOM 260 CB CYS A 19 5.586 5.629 -2.676 1.00 1.00 C ATOM 261 SG CYS A 19 4.652 4.589 -1.527 1.00 1.00 S ATOM 0 H CYS A 19 6.430 7.458 -4.207 1.00 1.00 H new ATOM 0 HA CYS A 19 3.795 6.196 -3.716 1.00 1.00 H new ATOM 0 HB2 CYS A 19 6.018 5.015 -3.466 1.00 1.00 H new ATOM 0 HB3 CYS A 19 6.415 6.108 -2.155 1.00 1.00 H new ATOM 266 N ASP A 20 2.966 8.130 -2.289 1.00 1.00 N ATOM 267 CA ASP A 20 2.456 9.126 -1.292 1.00 1.00 C ATOM 268 C ASP A 20 1.146 8.647 -0.661 1.00 1.00 C ATOM 269 O ASP A 20 0.271 8.139 -1.335 1.00 1.00 O ATOM 270 CB ASP A 20 2.232 10.477 -1.991 1.00 1.00 C ATOM 271 CG ASP A 20 1.314 10.301 -3.211 1.00 1.00 C ATOM 272 OD1 ASP A 20 1.831 10.018 -4.281 1.00 1.00 O ATOM 273 OD2 ASP A 20 0.115 10.455 -3.054 1.00 1.00 O ATOM 0 H ASP A 20 2.293 7.848 -3.001 1.00 1.00 H new ATOM 0 HA ASP A 20 3.196 9.237 -0.500 1.00 1.00 H new ATOM 0 HB2 ASP A 20 1.788 11.186 -1.293 1.00 1.00 H new ATOM 0 HB3 ASP A 20 3.189 10.895 -2.305 1.00 1.00 H new ATOM 278 N ASN A 21 1.019 8.817 0.632 1.00 1.00 N ATOM 279 CA ASN A 21 -0.216 8.385 1.351 1.00 1.00 C ATOM 280 C ASN A 21 -0.509 6.914 1.027 1.00 1.00 C ATOM 281 O ASN A 21 -1.645 6.529 0.807 1.00 1.00 O ATOM 282 CB ASN A 21 -1.392 9.270 0.910 1.00 1.00 C ATOM 283 CG ASN A 21 -2.231 9.657 2.132 1.00 1.00 C ATOM 284 OD1 ASN A 21 -2.204 10.791 2.567 1.00 1.00 O ATOM 285 ND2 ASN A 21 -2.980 8.756 2.708 1.00 1.00 N ATOM 0 H ASN A 21 1.730 9.243 1.227 1.00 1.00 H new ATOM 0 HA ASN A 21 -0.074 8.487 2.427 1.00 1.00 H new ATOM 0 HB2 ASN A 21 -1.020 10.166 0.413 1.00 1.00 H new ATOM 0 HB3 ASN A 21 -2.009 8.738 0.186 1.00 1.00 H new ATOM 0 HD21 ASN A 21 -3.542 9.005 3.522 1.00 1.00 H new ATOM 0 HD22 ASN A 21 -3.003 7.804 2.344 1.00 1.00 H new ATOM 292 N ASP A 22 0.511 6.091 0.988 1.00 1.00 N ATOM 293 CA ASP A 22 0.324 4.642 0.666 1.00 1.00 C ATOM 294 C ASP A 22 -0.206 4.503 -0.763 1.00 1.00 C ATOM 295 O ASP A 22 -0.914 3.562 -1.079 1.00 1.00 O ATOM 296 CB ASP A 22 -0.653 4.015 1.666 1.00 1.00 C ATOM 297 CG ASP A 22 -0.375 2.513 1.798 1.00 1.00 C ATOM 298 OD1 ASP A 22 0.594 2.162 2.442 1.00 1.00 O ATOM 299 OD2 ASP A 22 -1.144 1.736 1.254 1.00 1.00 O ATOM 0 H ASP A 22 1.477 6.366 1.168 1.00 1.00 H new ATOM 0 HA ASP A 22 1.279 4.121 0.739 1.00 1.00 H new ATOM 0 HB2 ASP A 22 -0.552 4.499 2.638 1.00 1.00 H new ATOM 0 HB3 ASP A 22 -1.679 4.176 1.335 1.00 1.00 H new ATOM 304 N LYS A 23 0.124 5.432 -1.634 1.00 1.00 N ATOM 305 CA LYS A 23 -0.353 5.359 -3.046 1.00 1.00 C ATOM 306 C LYS A 23 0.812 5.591 -4.003 1.00 1.00 C ATOM 307 O LYS A 23 1.317 6.693 -4.127 1.00 1.00 O ATOM 308 CB LYS A 23 -1.429 6.428 -3.276 1.00 1.00 C ATOM 309 CG LYS A 23 -2.817 5.790 -3.182 1.00 1.00 C ATOM 310 CD LYS A 23 -3.352 5.920 -1.753 1.00 1.00 C ATOM 311 CE LYS A 23 -3.626 7.394 -1.437 1.00 1.00 C ATOM 312 NZ LYS A 23 -4.390 7.498 -0.163 1.00 1.00 N ATOM 0 H LYS A 23 0.707 6.241 -1.420 1.00 1.00 H new ATOM 0 HA LYS A 23 -0.773 4.371 -3.232 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -1.332 7.221 -2.535 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -1.295 6.888 -4.255 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -3.498 6.275 -3.881 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -2.764 4.739 -3.466 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -4.267 5.338 -1.643 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -2.629 5.515 -1.045 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -2.686 7.940 -1.355 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -4.190 7.852 -2.250 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -4.663 8.488 -0.002 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -5.245 6.908 -0.222 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -3.796 7.170 0.625 1.00 1.00 H new ATOM 326 N CYS A 24 1.245 4.554 -4.677 1.00 1.00 N ATOM 327 CA CYS A 24 2.383 4.688 -5.632 1.00 1.00 C ATOM 328 C CYS A 24 1.856 5.165 -6.991 1.00 1.00 C ATOM 329 O CYS A 24 1.056 4.497 -7.624 1.00 1.00 O ATOM 330 CB CYS A 24 3.078 3.328 -5.788 1.00 1.00 C ATOM 331 SG CYS A 24 3.848 3.213 -7.422 1.00 1.00 S ATOM 0 H CYS A 24 0.854 3.615 -4.604 1.00 1.00 H new ATOM 0 HA CYS A 24 3.099 5.416 -5.251 1.00 1.00 H new ATOM 0 HB2 CYS A 24 3.833 3.204 -5.011 1.00 1.00 H new ATOM 0 HB3 CYS A 24 2.354 2.523 -5.660 1.00 1.00 H new ATOM 336 N VAL A 25 2.303 6.313 -7.438 1.00 1.00 N ATOM 337 CA VAL A 25 1.843 6.848 -8.756 1.00 1.00 C ATOM 338 C VAL A 25 3.013 6.786 -9.746 1.00 1.00 C ATOM 339 O VAL A 25 3.851 7.674 -9.792 1.00 1.00 O ATOM 340 CB VAL A 25 1.360 8.297 -8.598 1.00 1.00 C ATOM 341 CG1 VAL A 25 0.402 8.646 -9.738 1.00 1.00 C ATOM 342 CG2 VAL A 25 0.630 8.465 -7.258 1.00 1.00 C ATOM 0 H VAL A 25 2.970 6.905 -6.943 1.00 1.00 H new ATOM 0 HA VAL A 25 1.012 6.249 -9.129 1.00 1.00 H new ATOM 0 HB VAL A 25 2.223 8.962 -8.625 1.00 1.00 H new ATOM 0 HG11 VAL A 25 0.060 9.675 -9.624 1.00 1.00 H new ATOM 0 HG12 VAL A 25 0.918 8.538 -10.692 1.00 1.00 H new ATOM 0 HG13 VAL A 25 -0.456 7.974 -9.711 1.00 1.00 H new ATOM 0 HG21 VAL A 25 0.291 9.496 -7.155 1.00 1.00 H new ATOM 0 HG22 VAL A 25 -0.230 7.796 -7.226 1.00 1.00 H new ATOM 0 HG23 VAL A 25 1.309 8.223 -6.441 1.00 1.00 H new ATOM 352 N CYS A 26 3.082 5.732 -10.528 1.00 1.00 N ATOM 353 CA CYS A 26 4.199 5.583 -11.514 1.00 1.00 C ATOM 354 C CYS A 26 4.089 6.661 -12.597 1.00 1.00 C ATOM 355 O CYS A 26 3.065 6.810 -13.240 1.00 1.00 O ATOM 356 CB CYS A 26 4.130 4.195 -12.162 1.00 1.00 C ATOM 357 SG CYS A 26 5.597 3.238 -11.697 1.00 1.00 S ATOM 0 H CYS A 26 2.408 4.966 -10.524 1.00 1.00 H new ATOM 0 HA CYS A 26 5.151 5.696 -10.994 1.00 1.00 H new ATOM 0 HB2 CYS A 26 3.227 3.676 -11.840 1.00 1.00 H new ATOM 0 HB3 CYS A 26 4.074 4.290 -13.246 1.00 1.00 H new ATOM 362 N GLU A 27 5.150 7.409 -12.802 1.00 1.00 N ATOM 363 CA GLU A 27 5.139 8.486 -13.839 1.00 1.00 C ATOM 364 C GLU A 27 6.127 8.115 -14.956 1.00 1.00 C ATOM 365 O GLU A 27 7.326 8.096 -14.733 1.00 1.00 O ATOM 366 CB GLU A 27 5.559 9.817 -13.204 1.00 1.00 C ATOM 367 CG GLU A 27 4.532 10.230 -12.141 1.00 1.00 C ATOM 368 CD GLU A 27 5.245 10.944 -10.987 1.00 1.00 C ATOM 369 OE1 GLU A 27 5.422 12.148 -11.080 1.00 1.00 O ATOM 370 OE2 GLU A 27 5.599 10.277 -10.029 1.00 1.00 O ATOM 0 H GLU A 27 6.028 7.317 -12.290 1.00 1.00 H new ATOM 0 HA GLU A 27 4.136 8.588 -14.252 1.00 1.00 H new ATOM 0 HB2 GLU A 27 6.546 9.720 -12.752 1.00 1.00 H new ATOM 0 HB3 GLU A 27 5.634 10.589 -13.970 1.00 1.00 H new ATOM 0 HG2 GLU A 27 3.782 10.888 -12.581 1.00 1.00 H new ATOM 0 HG3 GLU A 27 4.006 9.351 -11.768 1.00 1.00 H new