USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=5 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 Single : A 1 VAL N :NH3+ -167:sc= -0.462 (180deg=-0.846) USER MOD Single : A 2 SER OG : rot 130:sc= 0.692 USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=-0.016) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 112:sc= 0.296 USER MOD Single : A 13 GLN : amide:sc= -0.167 X(o=-0.17,f=-0.33) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -0.117 X(o=-0.12,f=-0.12) USER MOD Single : A 18 LYS NZ :NH3+ 158:sc= -0.0272 (180deg=-0.488) USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 0.845 0.004 -0.643 1.00 1.00 N ATOM 2 CA VAL A 1 1.737 0.030 -1.845 1.00 1.00 C ATOM 3 C VAL A 1 3.196 0.203 -1.404 1.00 1.00 C ATOM 4 O VAL A 1 3.483 0.890 -0.436 1.00 1.00 O ATOM 5 CB VAL A 1 1.339 1.188 -2.780 1.00 1.00 C ATOM 6 CG1 VAL A 1 -0.163 1.157 -3.038 1.00 1.00 C ATOM 7 CG2 VAL A 1 1.717 2.530 -2.145 1.00 1.00 C ATOM 0 H1 VAL A 1 -0.100 -0.330 -0.919 1.00 1.00 H new ATOM 0 H2 VAL A 1 1.244 -0.638 0.071 1.00 1.00 H new ATOM 0 H3 VAL A 1 0.771 0.962 -0.245 1.00 1.00 H new ATOM 0 HA VAL A 1 1.629 -0.912 -2.383 1.00 1.00 H new ATOM 0 HB VAL A 1 1.871 1.073 -3.724 1.00 1.00 H new ATOM 0 HG11 VAL A 1 -0.436 1.979 -3.700 1.00 1.00 H new ATOM 0 HG12 VAL A 1 -0.432 0.210 -3.506 1.00 1.00 H new ATOM 0 HG13 VAL A 1 -0.697 1.260 -2.093 1.00 1.00 H new ATOM 0 HG21 VAL A 1 1.432 3.342 -2.814 1.00 1.00 H new ATOM 0 HG22 VAL A 1 1.196 2.642 -1.194 1.00 1.00 H new ATOM 0 HG23 VAL A 1 2.793 2.562 -1.975 1.00 1.00 H new ATOM 19 N SER A 2 4.121 -0.397 -2.110 1.00 1.00 N ATOM 20 CA SER A 2 5.560 -0.264 -1.743 1.00 1.00 C ATOM 21 C SER A 2 6.113 1.043 -2.291 1.00 1.00 C ATOM 22 O SER A 2 5.756 1.480 -3.371 1.00 1.00 O ATOM 23 CB SER A 2 6.369 -1.431 -2.335 1.00 1.00 C ATOM 24 OG SER A 2 7.731 -1.030 -2.519 1.00 1.00 O ATOM 0 H SER A 2 3.938 -0.976 -2.929 1.00 1.00 H new ATOM 0 HA SER A 2 5.643 -0.276 -0.656 1.00 1.00 H new ATOM 0 HB2 SER A 2 6.320 -2.294 -1.671 1.00 1.00 H new ATOM 0 HB3 SER A 2 5.938 -1.738 -3.288 1.00 1.00 H new ATOM 0 HG SER A 2 8.326 -1.700 -2.122 1.00 1.00 H new ATOM 30 N CYS A 3 7.011 1.654 -1.563 1.00 1.00 N ATOM 31 CA CYS A 3 7.635 2.911 -2.032 1.00 1.00 C ATOM 32 C CYS A 3 9.106 2.626 -2.365 1.00 1.00 C ATOM 33 O CYS A 3 9.960 3.490 -2.268 1.00 1.00 O ATOM 34 CB CYS A 3 7.519 3.986 -0.946 1.00 1.00 C ATOM 35 SG CYS A 3 5.843 3.969 -0.255 1.00 1.00 S ATOM 0 H CYS A 3 7.337 1.326 -0.654 1.00 1.00 H new ATOM 0 HA CYS A 3 7.127 3.279 -2.923 1.00 1.00 H new ATOM 0 HB2 CYS A 3 8.250 3.803 -0.159 1.00 1.00 H new ATOM 0 HB3 CYS A 3 7.741 4.967 -1.365 1.00 1.00 H new ATOM 40 N GLU A 4 9.394 1.405 -2.767 1.00 1.00 N ATOM 41 CA GLU A 4 10.787 1.020 -3.119 1.00 1.00 C ATOM 42 C GLU A 4 10.769 0.206 -4.417 1.00 1.00 C ATOM 43 O GLU A 4 11.343 0.604 -5.414 1.00 1.00 O ATOM 44 CB GLU A 4 11.398 0.179 -1.991 1.00 1.00 C ATOM 45 CG GLU A 4 11.553 1.033 -0.730 1.00 1.00 C ATOM 46 CD GLU A 4 10.515 0.608 0.307 1.00 1.00 C ATOM 47 OE1 GLU A 4 10.773 -0.342 1.019 1.00 1.00 O ATOM 48 OE2 GLU A 4 9.477 1.248 0.380 1.00 1.00 O ATOM 0 H GLU A 4 8.708 0.656 -2.864 1.00 1.00 H new ATOM 0 HA GLU A 4 11.389 1.918 -3.256 1.00 1.00 H new ATOM 0 HB2 GLU A 4 10.763 -0.682 -1.782 1.00 1.00 H new ATOM 0 HB3 GLU A 4 12.369 -0.209 -2.300 1.00 1.00 H new ATOM 0 HG2 GLU A 4 12.557 0.919 -0.322 1.00 1.00 H new ATOM 0 HG3 GLU A 4 11.427 2.088 -0.975 1.00 1.00 H new ATOM 55 N ASP A 5 10.101 -0.919 -4.410 1.00 1.00 N ATOM 56 CA ASP A 5 10.026 -1.767 -5.639 1.00 1.00 C ATOM 57 C ASP A 5 9.152 -1.076 -6.695 1.00 1.00 C ATOM 58 O ASP A 5 9.423 -1.155 -7.878 1.00 1.00 O ATOM 59 CB ASP A 5 9.414 -3.130 -5.286 1.00 1.00 C ATOM 60 CG ASP A 5 9.770 -4.150 -6.374 1.00 1.00 C ATOM 61 OD1 ASP A 5 10.798 -4.794 -6.243 1.00 1.00 O ATOM 62 OD2 ASP A 5 9.006 -4.269 -7.319 1.00 1.00 O ATOM 0 H ASP A 5 9.601 -1.289 -3.601 1.00 1.00 H new ATOM 0 HA ASP A 5 11.031 -1.909 -6.037 1.00 1.00 H new ATOM 0 HB2 ASP A 5 9.788 -3.469 -4.320 1.00 1.00 H new ATOM 0 HB3 ASP A 5 8.331 -3.042 -5.196 1.00 1.00 H new ATOM 67 N CYS A 6 8.106 -0.397 -6.270 1.00 1.00 N ATOM 68 CA CYS A 6 7.206 0.300 -7.239 1.00 1.00 C ATOM 69 C CYS A 6 8.012 1.327 -8.058 1.00 1.00 C ATOM 70 O CYS A 6 7.983 1.282 -9.273 1.00 1.00 O ATOM 71 CB CYS A 6 6.071 0.997 -6.478 1.00 1.00 C ATOM 72 SG CYS A 6 5.309 2.256 -7.532 1.00 1.00 S ATOM 0 H CYS A 6 7.841 -0.298 -5.290 1.00 1.00 H new ATOM 0 HA CYS A 6 6.776 -0.431 -7.924 1.00 1.00 H new ATOM 0 HB2 CYS A 6 5.324 0.265 -6.171 1.00 1.00 H new ATOM 0 HB3 CYS A 6 6.459 1.457 -5.569 1.00 1.00 H new ATOM 77 N PRO A 7 8.719 2.217 -7.381 1.00 1.00 N ATOM 78 CA PRO A 7 9.545 3.246 -8.050 1.00 1.00 C ATOM 79 C PRO A 7 10.789 2.617 -8.693 1.00 1.00 C ATOM 80 O PRO A 7 11.251 3.080 -9.722 1.00 1.00 O ATOM 81 CB PRO A 7 9.917 4.213 -6.922 1.00 1.00 C ATOM 82 CG PRO A 7 9.762 3.423 -5.605 1.00 1.00 C ATOM 83 CD PRO A 7 8.773 2.280 -5.901 1.00 1.00 C ATOM 0 HA PRO A 7 9.022 3.747 -8.864 1.00 1.00 H new ATOM 0 HB2 PRO A 7 10.939 4.574 -7.041 1.00 1.00 H new ATOM 0 HB3 PRO A 7 9.267 5.088 -6.930 1.00 1.00 H new ATOM 0 HG2 PRO A 7 10.723 3.030 -5.272 1.00 1.00 H new ATOM 0 HG3 PRO A 7 9.387 4.065 -4.808 1.00 1.00 H new ATOM 0 HD2 PRO A 7 9.116 1.337 -5.475 1.00 1.00 H new ATOM 0 HD3 PRO A 7 7.790 2.484 -5.475 1.00 1.00 H new ATOM 91 N GLU A 8 11.327 1.563 -8.113 1.00 1.00 N ATOM 92 CA GLU A 8 12.528 0.906 -8.716 1.00 1.00 C ATOM 93 C GLU A 8 12.144 0.312 -10.069 1.00 1.00 C ATOM 94 O GLU A 8 12.807 0.530 -11.072 1.00 1.00 O ATOM 95 CB GLU A 8 13.039 -0.199 -7.792 1.00 1.00 C ATOM 96 CG GLU A 8 14.040 0.377 -6.786 1.00 1.00 C ATOM 97 CD GLU A 8 14.445 -0.696 -5.779 1.00 1.00 C ATOM 98 OE1 GLU A 8 15.384 -1.424 -6.063 1.00 1.00 O ATOM 99 OE2 GLU A 8 13.814 -0.780 -4.738 1.00 1.00 O ATOM 0 H GLU A 8 10.985 1.135 -7.253 1.00 1.00 H new ATOM 0 HA GLU A 8 13.318 1.645 -8.849 1.00 1.00 H new ATOM 0 HB2 GLU A 8 12.203 -0.657 -7.263 1.00 1.00 H new ATOM 0 HB3 GLU A 8 13.514 -0.985 -8.380 1.00 1.00 H new ATOM 0 HG2 GLU A 8 14.922 0.747 -7.309 1.00 1.00 H new ATOM 0 HG3 GLU A 8 13.597 1.227 -6.266 1.00 1.00 H new ATOM 106 N HIS A 9 11.056 -0.404 -10.105 1.00 1.00 N ATOM 107 CA HIS A 9 10.588 -0.999 -11.389 1.00 1.00 C ATOM 108 C HIS A 9 10.181 0.120 -12.339 1.00 1.00 C ATOM 109 O HIS A 9 10.242 -0.019 -13.546 1.00 1.00 O ATOM 110 CB HIS A 9 9.397 -1.928 -11.132 1.00 1.00 C ATOM 111 CG HIS A 9 9.243 -2.878 -12.290 1.00 1.00 C ATOM 112 ND1 HIS A 9 10.088 -3.960 -12.476 1.00 1.00 N ATOM 113 CD2 HIS A 9 8.347 -2.917 -13.329 1.00 1.00 C ATOM 114 CE1 HIS A 9 9.687 -4.601 -13.590 1.00 1.00 C ATOM 115 NE2 HIS A 9 8.630 -4.005 -14.149 1.00 1.00 N ATOM 0 H HIS A 9 10.467 -0.604 -9.297 1.00 1.00 H new ATOM 0 HA HIS A 9 11.394 -1.581 -11.836 1.00 1.00 H new ATOM 0 HB2 HIS A 9 9.550 -2.486 -10.208 1.00 1.00 H new ATOM 0 HB3 HIS A 9 8.486 -1.343 -11.004 1.00 1.00 H new ATOM 0 HD2 HIS A 9 7.545 -2.211 -13.486 1.00 1.00 H new ATOM 0 HE1 HIS A 9 10.161 -5.488 -13.983 1.00 1.00 H new ATOM 0 HE2 HIS A 9 8.136 -4.287 -14.996 1.00 1.00 H new ATOM 123 N CYS A 10 9.802 1.257 -11.801 1.00 1.00 N ATOM 124 CA CYS A 10 9.438 2.410 -12.668 1.00 1.00 C ATOM 125 C CYS A 10 10.739 3.020 -13.202 1.00 1.00 C ATOM 126 O CYS A 10 10.785 3.538 -14.301 1.00 1.00 O ATOM 127 CB CYS A 10 8.665 3.452 -11.851 1.00 1.00 C ATOM 128 SG CYS A 10 6.976 2.865 -11.569 1.00 1.00 S ATOM 0 H CYS A 10 9.731 1.430 -10.798 1.00 1.00 H new ATOM 0 HA CYS A 10 8.804 2.085 -13.493 1.00 1.00 H new ATOM 0 HB2 CYS A 10 9.165 3.626 -10.898 1.00 1.00 H new ATOM 0 HB3 CYS A 10 8.647 4.405 -12.380 1.00 1.00 H new ATOM 133 N SER A 11 11.809 2.923 -12.438 1.00 1.00 N ATOM 134 CA SER A 11 13.127 3.464 -12.896 1.00 1.00 C ATOM 135 C SER A 11 13.566 2.704 -14.152 1.00 1.00 C ATOM 136 O SER A 11 14.239 3.249 -15.009 1.00 1.00 O ATOM 137 CB SER A 11 14.172 3.282 -11.792 1.00 1.00 C ATOM 138 OG SER A 11 15.176 4.279 -11.925 1.00 1.00 O ATOM 0 H SER A 11 11.821 2.490 -11.515 1.00 1.00 H new ATOM 0 HA SER A 11 13.031 4.526 -13.122 1.00 1.00 H new ATOM 0 HB2 SER A 11 13.699 3.355 -10.813 1.00 1.00 H new ATOM 0 HB3 SER A 11 14.618 2.290 -11.858 1.00 1.00 H new ATOM 0 HG SER A 11 15.845 4.165 -11.218 1.00 1.00 H new ATOM 144 N THR A 12 13.173 1.450 -14.257 1.00 1.00 N ATOM 145 CA THR A 12 13.527 0.612 -15.448 1.00 1.00 C ATOM 146 C THR A 12 13.399 1.435 -16.741 1.00 1.00 C ATOM 147 O THR A 12 14.285 1.429 -17.576 1.00 1.00 O ATOM 148 CB THR A 12 12.562 -0.572 -15.518 1.00 1.00 C ATOM 149 OG1 THR A 12 12.666 -1.341 -14.325 1.00 1.00 O ATOM 150 CG2 THR A 12 12.903 -1.450 -16.726 1.00 1.00 C ATOM 0 H THR A 12 12.613 0.968 -13.554 1.00 1.00 H new ATOM 0 HA THR A 12 14.556 0.266 -15.349 1.00 1.00 H new ATOM 0 HB THR A 12 11.543 -0.199 -15.623 1.00 1.00 H new ATOM 0 HG1 THR A 12 11.839 -1.254 -13.807 1.00 1.00 H new ATOM 0 HG21 THR A 12 12.212 -2.292 -16.771 1.00 1.00 H new ATOM 0 HG22 THR A 12 12.817 -0.861 -17.639 1.00 1.00 H new ATOM 0 HG23 THR A 12 13.923 -1.822 -16.629 1.00 1.00 H new ATOM 158 N GLN A 13 12.303 2.144 -16.903 1.00 1.00 N ATOM 159 CA GLN A 13 12.108 2.971 -18.133 1.00 1.00 C ATOM 160 C GLN A 13 12.128 4.461 -17.752 1.00 1.00 C ATOM 161 O GLN A 13 11.245 5.216 -18.122 1.00 1.00 O ATOM 162 CB GLN A 13 10.767 2.611 -18.786 1.00 1.00 C ATOM 163 CG GLN A 13 10.776 1.138 -19.211 1.00 1.00 C ATOM 164 CD GLN A 13 11.733 0.947 -20.392 1.00 1.00 C ATOM 165 OE1 GLN A 13 12.861 0.529 -20.214 1.00 1.00 O ATOM 166 NE2 GLN A 13 11.329 1.236 -21.600 1.00 1.00 N ATOM 0 H GLN A 13 11.535 2.183 -16.232 1.00 1.00 H new ATOM 0 HA GLN A 13 12.911 2.772 -18.842 1.00 1.00 H new ATOM 0 HB2 GLN A 13 9.951 2.792 -18.086 1.00 1.00 H new ATOM 0 HB3 GLN A 13 10.591 3.248 -19.653 1.00 1.00 H new ATOM 0 HG2 GLN A 13 11.085 0.510 -18.375 1.00 1.00 H new ATOM 0 HG3 GLN A 13 9.770 0.824 -19.491 1.00 1.00 H new ATOM 0 HE21 GLN A 13 10.383 1.587 -21.751 1.00 1.00 H new ATOM 0 HE22 GLN A 13 11.959 1.111 -22.392 1.00 1.00 H new ATOM 175 N LYS A 14 13.131 4.871 -16.998 1.00 1.00 N ATOM 176 CA LYS A 14 13.260 6.299 -16.544 1.00 1.00 C ATOM 177 C LYS A 14 11.895 6.837 -16.073 1.00 1.00 C ATOM 178 O LYS A 14 11.560 7.992 -16.280 1.00 1.00 O ATOM 179 CB LYS A 14 13.841 7.169 -17.677 1.00 1.00 C ATOM 180 CG LYS A 14 12.885 7.223 -18.872 1.00 1.00 C ATOM 181 CD LYS A 14 13.284 8.378 -19.793 1.00 1.00 C ATOM 182 CE LYS A 14 12.868 9.707 -19.157 1.00 1.00 C ATOM 183 NZ LYS A 14 13.402 10.838 -19.966 1.00 1.00 N ATOM 0 H LYS A 14 13.880 4.260 -16.673 1.00 1.00 H new ATOM 0 HA LYS A 14 13.948 6.341 -15.699 1.00 1.00 H new ATOM 0 HB2 LYS A 14 14.025 8.178 -17.308 1.00 1.00 H new ATOM 0 HB3 LYS A 14 14.803 6.765 -17.994 1.00 1.00 H new ATOM 0 HG2 LYS A 14 12.916 6.281 -19.419 1.00 1.00 H new ATOM 0 HG3 LYS A 14 11.860 7.357 -18.526 1.00 1.00 H new ATOM 0 HD2 LYS A 14 14.361 8.366 -19.963 1.00 1.00 H new ATOM 0 HD3 LYS A 14 12.806 8.263 -20.766 1.00 1.00 H new ATOM 0 HE2 LYS A 14 11.781 9.769 -19.099 1.00 1.00 H new ATOM 0 HE3 LYS A 14 13.245 9.767 -18.136 1.00 1.00 H new ATOM 0 HZ1 LYS A 14 13.118 11.740 -19.532 1.00 1.00 H new ATOM 0 HZ2 LYS A 14 14.440 10.781 -19.999 1.00 1.00 H new ATOM 0 HZ3 LYS A 14 13.021 10.784 -20.932 1.00 1.00 H new ATOM 197 N ALA A 15 11.119 5.998 -15.426 1.00 1.00 N ATOM 198 CA ALA A 15 9.782 6.422 -14.914 1.00 1.00 C ATOM 199 C ALA A 15 9.920 6.806 -13.435 1.00 1.00 C ATOM 200 O ALA A 15 10.663 6.183 -12.693 1.00 1.00 O ATOM 201 CB ALA A 15 8.787 5.265 -15.066 1.00 1.00 C ATOM 0 H ALA A 15 11.361 5.027 -15.230 1.00 1.00 H new ATOM 0 HA ALA A 15 9.416 7.278 -15.481 1.00 1.00 H new ATOM 0 HB1 ALA A 15 7.811 5.573 -14.692 1.00 1.00 H new ATOM 0 HB2 ALA A 15 8.704 4.993 -16.118 1.00 1.00 H new ATOM 0 HB3 ALA A 15 9.139 4.405 -14.496 1.00 1.00 H new ATOM 207 N GLN A 16 9.224 7.833 -13.004 1.00 1.00 N ATOM 208 CA GLN A 16 9.332 8.269 -11.576 1.00 1.00 C ATOM 209 C GLN A 16 8.041 7.934 -10.815 1.00 1.00 C ATOM 210 O GLN A 16 6.992 8.488 -11.083 1.00 1.00 O ATOM 211 CB GLN A 16 9.578 9.783 -11.518 1.00 1.00 C ATOM 212 CG GLN A 16 10.795 10.153 -12.378 1.00 1.00 C ATOM 213 CD GLN A 16 12.047 9.450 -11.840 1.00 1.00 C ATOM 214 OE1 GLN A 16 12.489 9.724 -10.742 1.00 1.00 O ATOM 215 NE2 GLN A 16 12.643 8.551 -12.576 1.00 1.00 N ATOM 0 H GLN A 16 8.588 8.386 -13.579 1.00 1.00 H new ATOM 0 HA GLN A 16 10.165 7.741 -11.111 1.00 1.00 H new ATOM 0 HB2 GLN A 16 8.696 10.316 -11.873 1.00 1.00 H new ATOM 0 HB3 GLN A 16 9.744 10.093 -10.486 1.00 1.00 H new ATOM 0 HG2 GLN A 16 10.621 9.862 -13.414 1.00 1.00 H new ATOM 0 HG3 GLN A 16 10.942 11.233 -12.370 1.00 1.00 H new ATOM 0 HE21 GLN A 16 12.273 8.320 -13.498 1.00 1.00 H new ATOM 0 HE22 GLN A 16 13.478 8.080 -12.229 1.00 1.00 H new ATOM 224 N ALA A 17 8.125 7.032 -9.862 1.00 1.00 N ATOM 225 CA ALA A 17 6.925 6.654 -9.069 1.00 1.00 C ATOM 226 C ALA A 17 6.933 7.413 -7.739 1.00 1.00 C ATOM 227 O ALA A 17 7.814 7.229 -6.914 1.00 1.00 O ATOM 228 CB ALA A 17 6.929 5.148 -8.799 1.00 1.00 C ATOM 0 H ALA A 17 8.982 6.543 -9.604 1.00 1.00 H new ATOM 0 HA ALA A 17 6.028 6.912 -9.632 1.00 1.00 H new ATOM 0 HB1 ALA A 17 6.047 4.880 -8.218 1.00 1.00 H new ATOM 0 HB2 ALA A 17 6.917 4.609 -9.746 1.00 1.00 H new ATOM 0 HB3 ALA A 17 7.826 4.881 -8.241 1.00 1.00 H new ATOM 234 N LYS A 18 5.960 8.267 -7.527 1.00 1.00 N ATOM 235 CA LYS A 18 5.902 9.041 -6.255 1.00 1.00 C ATOM 236 C LYS A 18 4.961 8.344 -5.266 1.00 1.00 C ATOM 237 O LYS A 18 3.751 8.378 -5.406 1.00 1.00 O ATOM 238 CB LYS A 18 5.421 10.479 -6.523 1.00 1.00 C ATOM 239 CG LYS A 18 4.168 10.472 -7.407 1.00 1.00 C ATOM 240 CD LYS A 18 4.527 10.992 -8.801 1.00 1.00 C ATOM 241 CE LYS A 18 3.245 11.311 -9.576 1.00 1.00 C ATOM 242 NZ LYS A 18 3.283 10.636 -10.904 1.00 1.00 N ATOM 0 H LYS A 18 5.204 8.459 -8.184 1.00 1.00 H new ATOM 0 HA LYS A 18 6.902 9.086 -5.824 1.00 1.00 H new ATOM 0 HB2 LYS A 18 5.204 10.978 -5.578 1.00 1.00 H new ATOM 0 HB3 LYS A 18 6.213 11.049 -7.009 1.00 1.00 H new ATOM 0 HG2 LYS A 18 3.764 9.462 -7.476 1.00 1.00 H new ATOM 0 HG3 LYS A 18 3.392 11.096 -6.963 1.00 1.00 H new ATOM 0 HD2 LYS A 18 5.146 11.885 -8.719 1.00 1.00 H new ATOM 0 HD3 LYS A 18 5.113 10.247 -9.339 1.00 1.00 H new ATOM 0 HE2 LYS A 18 2.374 10.977 -9.012 1.00 1.00 H new ATOM 0 HE3 LYS A 18 3.146 12.389 -9.707 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 2.314 10.530 -11.268 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 3.842 11.208 -11.569 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 3.719 9.697 -10.804 1.00 1.00 H new ATOM 256 N CYS A 19 5.518 7.710 -4.261 1.00 1.00 N ATOM 257 CA CYS A 19 4.679 7.007 -3.243 1.00 1.00 C ATOM 258 C CYS A 19 4.189 8.033 -2.211 1.00 1.00 C ATOM 259 O CYS A 19 4.975 8.621 -1.486 1.00 1.00 O ATOM 260 CB CYS A 19 5.520 5.913 -2.566 1.00 1.00 C ATOM 261 SG CYS A 19 5.029 5.726 -0.831 1.00 1.00 S ATOM 0 H CYS A 19 6.524 7.650 -4.103 1.00 1.00 H new ATOM 0 HA CYS A 19 3.815 6.540 -3.715 1.00 1.00 H new ATOM 0 HB2 CYS A 19 5.390 4.967 -3.092 1.00 1.00 H new ATOM 0 HB3 CYS A 19 6.578 6.168 -2.626 1.00 1.00 H new ATOM 266 N ASP A 20 2.898 8.264 -2.159 1.00 1.00 N ATOM 267 CA ASP A 20 2.345 9.263 -1.191 1.00 1.00 C ATOM 268 C ASP A 20 1.015 8.764 -0.617 1.00 1.00 C ATOM 269 O ASP A 20 0.173 8.254 -1.334 1.00 1.00 O ATOM 270 CB ASP A 20 2.127 10.606 -1.909 1.00 1.00 C ATOM 271 CG ASP A 20 1.215 10.415 -3.131 1.00 1.00 C ATOM 272 OD1 ASP A 20 1.728 10.061 -4.182 1.00 1.00 O ATOM 273 OD2 ASP A 20 0.020 10.631 -2.996 1.00 1.00 O ATOM 0 H ASP A 20 2.203 7.803 -2.746 1.00 1.00 H new ATOM 0 HA ASP A 20 3.054 9.396 -0.374 1.00 1.00 H new ATOM 0 HB2 ASP A 20 1.681 11.325 -1.222 1.00 1.00 H new ATOM 0 HB3 ASP A 20 3.086 11.018 -2.223 1.00 1.00 H new ATOM 278 N ASN A 21 0.828 8.907 0.672 1.00 1.00 N ATOM 279 CA ASN A 21 -0.430 8.441 1.322 1.00 1.00 C ATOM 280 C ASN A 21 -0.683 6.971 0.950 1.00 1.00 C ATOM 281 O ASN A 21 -1.798 6.576 0.649 1.00 1.00 O ATOM 282 CB ASN A 21 -1.599 9.317 0.844 1.00 1.00 C ATOM 283 CG ASN A 21 -2.623 9.469 1.974 1.00 1.00 C ATOM 284 OD1 ASN A 21 -3.603 8.750 2.022 1.00 1.00 O ATOM 285 ND2 ASN A 21 -2.437 10.379 2.891 1.00 1.00 N ATOM 0 H ASN A 21 1.504 9.332 1.307 1.00 1.00 H new ATOM 0 HA ASN A 21 -0.341 8.522 2.405 1.00 1.00 H new ATOM 0 HB2 ASN A 21 -1.231 10.297 0.539 1.00 1.00 H new ATOM 0 HB3 ASN A 21 -2.071 8.867 -0.030 1.00 1.00 H new ATOM 0 HD21 ASN A 21 -3.113 10.487 3.647 1.00 1.00 H new ATOM 0 HD22 ASN A 21 -1.616 10.982 2.852 1.00 1.00 H new ATOM 292 N ASP A 22 0.350 6.167 0.954 1.00 1.00 N ATOM 293 CA ASP A 22 0.212 4.724 0.584 1.00 1.00 C ATOM 294 C ASP A 22 -0.257 4.612 -0.866 1.00 1.00 C ATOM 295 O ASP A 22 -0.947 3.678 -1.233 1.00 1.00 O ATOM 296 CB ASP A 22 -0.787 4.044 1.526 1.00 1.00 C ATOM 297 CG ASP A 22 -0.490 2.543 1.608 1.00 1.00 C ATOM 298 OD1 ASP A 22 0.426 2.177 2.317 1.00 1.00 O ATOM 299 OD2 ASP A 22 -1.193 1.783 0.961 1.00 1.00 O ATOM 0 H ASP A 22 1.297 6.453 1.202 1.00 1.00 H new ATOM 0 HA ASP A 22 1.177 4.226 0.681 1.00 1.00 H new ATOM 0 HB2 ASP A 22 -0.725 4.490 2.519 1.00 1.00 H new ATOM 0 HB3 ASP A 22 -1.804 4.203 1.168 1.00 1.00 H new ATOM 304 N LYS A 23 0.100 5.563 -1.703 1.00 1.00 N ATOM 305 CA LYS A 23 -0.316 5.522 -3.137 1.00 1.00 C ATOM 306 C LYS A 23 0.892 5.758 -4.038 1.00 1.00 C ATOM 307 O LYS A 23 1.364 6.876 -4.181 1.00 1.00 O ATOM 308 CB LYS A 23 -1.367 6.611 -3.400 1.00 1.00 C ATOM 309 CG LYS A 23 -2.633 6.324 -2.584 1.00 1.00 C ATOM 310 CD LYS A 23 -3.563 5.406 -3.379 1.00 1.00 C ATOM 311 CE LYS A 23 -3.314 3.952 -2.974 1.00 1.00 C ATOM 312 NZ LYS A 23 -4.403 3.088 -3.514 1.00 1.00 N ATOM 0 H LYS A 23 0.667 6.371 -1.446 1.00 1.00 H new ATOM 0 HA LYS A 23 -0.741 4.542 -3.355 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -0.965 7.588 -3.132 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -1.609 6.646 -4.462 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -2.368 5.856 -1.636 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -3.144 7.257 -2.347 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -4.603 5.674 -3.192 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -3.389 5.532 -4.448 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -2.349 3.618 -3.355 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -3.274 3.868 -1.888 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -4.232 2.100 -3.238 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -5.317 3.401 -3.130 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -4.420 3.159 -4.551 1.00 1.00 H new ATOM 326 N CYS A 24 1.403 4.715 -4.645 1.00 1.00 N ATOM 327 CA CYS A 24 2.590 4.861 -5.542 1.00 1.00 C ATOM 328 C CYS A 24 2.122 5.289 -6.934 1.00 1.00 C ATOM 329 O CYS A 24 1.545 4.512 -7.674 1.00 1.00 O ATOM 330 CB CYS A 24 3.339 3.529 -5.628 1.00 1.00 C ATOM 331 SG CYS A 24 4.998 3.815 -6.287 1.00 1.00 S ATOM 0 H CYS A 24 1.046 3.764 -4.557 1.00 1.00 H new ATOM 0 HA CYS A 24 3.262 5.619 -5.139 1.00 1.00 H new ATOM 0 HB2 CYS A 24 3.402 3.070 -4.641 1.00 1.00 H new ATOM 0 HB3 CYS A 24 2.796 2.834 -6.269 1.00 1.00 H new ATOM 336 N VAL A 25 2.365 6.528 -7.291 1.00 1.00 N ATOM 337 CA VAL A 25 1.938 7.032 -8.632 1.00 1.00 C ATOM 338 C VAL A 25 3.122 6.936 -9.604 1.00 1.00 C ATOM 339 O VAL A 25 3.993 7.789 -9.625 1.00 1.00 O ATOM 340 CB VAL A 25 1.473 8.494 -8.517 1.00 1.00 C ATOM 341 CG1 VAL A 25 0.637 8.863 -9.743 1.00 1.00 C ATOM 342 CG2 VAL A 25 0.623 8.673 -7.254 1.00 1.00 C ATOM 0 H VAL A 25 2.843 7.214 -6.707 1.00 1.00 H new ATOM 0 HA VAL A 25 1.110 6.428 -9.003 1.00 1.00 H new ATOM 0 HB VAL A 25 2.347 9.142 -8.459 1.00 1.00 H new ATOM 0 HG11 VAL A 25 0.308 9.899 -9.661 1.00 1.00 H new ATOM 0 HG12 VAL A 25 1.240 8.744 -10.643 1.00 1.00 H new ATOM 0 HG13 VAL A 25 -0.233 8.209 -9.800 1.00 1.00 H new ATOM 0 HG21 VAL A 25 0.297 9.710 -7.179 1.00 1.00 H new ATOM 0 HG22 VAL A 25 -0.249 8.022 -7.307 1.00 1.00 H new ATOM 0 HG23 VAL A 25 1.216 8.414 -6.377 1.00 1.00 H new ATOM 352 N CYS A 26 3.161 5.891 -10.399 1.00 1.00 N ATOM 353 CA CYS A 26 4.284 5.715 -11.371 1.00 1.00 C ATOM 354 C CYS A 26 4.098 6.665 -12.559 1.00 1.00 C ATOM 355 O CYS A 26 3.048 6.710 -13.173 1.00 1.00 O ATOM 356 CB CYS A 26 4.312 4.269 -11.876 1.00 1.00 C ATOM 357 SG CYS A 26 5.840 3.984 -12.807 1.00 1.00 S ATOM 0 H CYS A 26 2.459 5.151 -10.415 1.00 1.00 H new ATOM 0 HA CYS A 26 5.225 5.942 -10.870 1.00 1.00 H new ATOM 0 HB2 CYS A 26 4.251 3.578 -11.035 1.00 1.00 H new ATOM 0 HB3 CYS A 26 3.446 4.077 -12.510 1.00 1.00 H new ATOM 362 N GLU A 27 5.120 7.422 -12.884 1.00 1.00 N ATOM 363 CA GLU A 27 5.034 8.373 -14.029 1.00 1.00 C ATOM 364 C GLU A 27 5.998 7.925 -15.137 1.00 1.00 C ATOM 365 O GLU A 27 7.200 8.078 -15.006 1.00 1.00 O ATOM 366 CB GLU A 27 5.414 9.780 -13.551 1.00 1.00 C ATOM 367 CG GLU A 27 4.581 10.820 -14.306 1.00 1.00 C ATOM 368 CD GLU A 27 5.307 11.229 -15.592 1.00 1.00 C ATOM 369 OE1 GLU A 27 5.094 10.580 -16.604 1.00 1.00 O ATOM 370 OE2 GLU A 27 6.061 12.188 -15.545 1.00 1.00 O ATOM 0 H GLU A 27 6.017 7.418 -12.398 1.00 1.00 H new ATOM 0 HA GLU A 27 4.016 8.386 -14.419 1.00 1.00 H new ATOM 0 HB2 GLU A 27 5.242 9.870 -12.478 1.00 1.00 H new ATOM 0 HB3 GLU A 27 6.476 9.958 -13.719 1.00 1.00 H new ATOM 0 HG2 GLU A 27 3.600 10.410 -14.546 1.00 1.00 H new ATOM 0 HG3 GLU A 27 4.416 11.694 -13.676 1.00 1.00 H new