USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 231 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 NoAdj-H: A 1 HIS H1 : A 1 HIS N : A 26 ALA C :(NH2R) USER MOD NoAdj-H: A 1 HIS H2 : A 1 HIS N : A 26 ALA C :(NH2R) USER MOD Single : A 1 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 1 HIS N :NH3+ 180:sc= -0.217 (180deg=-0.217) USER MOD Single : A 5 LYS NZ :NH3+ -172:sc= -0.0179 (180deg=-0.134) USER MOD Single : A 7 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0637) USER MOD Single : A 11 LYS NZ :NH3+ 179:sc= 1.13 (180deg=1.13) USER MOD Single : A 12 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0673) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.0337 USER MOD Single : A 17 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0707) USER MOD Single : A 18 LYS NZ :NH3+ 172:sc= -0.0601 (180deg=-0.217) USER MOD Single : A 23 LYS NZ :NH3+ -170:sc= 1.27 (180deg=1.21) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 1.967 8.664 -1.432 1.00 0.00 N ATOM 2 CA HIS A 1 1.882 9.709 -0.423 1.00 0.00 C ATOM 3 C HIS A 1 0.443 10.078 -0.184 1.00 0.00 C ATOM 4 O HIS A 1 0.137 11.071 0.470 1.00 0.00 O ATOM 5 CB HIS A 1 2.680 10.949 -0.836 1.00 0.00 C ATOM 6 CG HIS A 1 4.154 10.730 -0.873 1.00 0.00 C ATOM 7 ND1 HIS A 1 4.897 10.657 -2.024 1.00 0.00 N ATOM 8 CD2 HIS A 1 5.019 10.565 0.143 1.00 0.00 C ATOM 9 CE1 HIS A 1 6.169 10.448 -1.682 1.00 0.00 C ATOM 10 NE2 HIS A 1 6.299 10.382 -0.368 1.00 0.00 N ATOM 0 H3 HIS A 1 2.964 8.415 -1.591 1.00 0.00 H new ATOM 0 HA HIS A 1 2.314 9.322 0.500 1.00 0.00 H new ATOM 0 HB2 HIS A 1 2.345 11.274 -1.821 1.00 0.00 H new ATOM 0 HB3 HIS A 1 2.460 11.760 -0.141 1.00 0.00 H new ATOM 0 HD2 HIS A 1 4.760 10.573 1.191 1.00 0.00 H new ATOM 0 HE1 HIS A 1 6.983 10.346 -2.384 1.00 0.00 H new ATOM 0 HE2 HIS A 1 7.158 10.229 0.160 1.00 0.00 H new ATOM 18 N ASP A 2 -0.443 9.268 -0.709 1.00 0.00 N ATOM 19 CA ASP A 2 -1.864 9.484 -0.544 1.00 0.00 C ATOM 20 C ASP A 2 -2.250 9.092 0.866 1.00 0.00 C ATOM 21 O ASP A 2 -1.671 8.165 1.419 1.00 0.00 O ATOM 22 CB ASP A 2 -2.687 8.609 -1.512 1.00 0.00 C ATOM 23 CG ASP A 2 -2.374 8.823 -2.971 1.00 0.00 C ATOM 24 OD1 ASP A 2 -3.017 9.669 -3.611 1.00 0.00 O ATOM 25 OD2 ASP A 2 -1.496 8.115 -3.517 1.00 0.00 O ATOM 0 H ASP A 2 -0.204 8.444 -1.260 1.00 0.00 H new ATOM 0 HA ASP A 2 -2.073 10.534 -0.749 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -2.517 7.561 -1.267 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -3.746 8.807 -1.348 1.00 0.00 H new ATOM 30 N PRO A 3 -3.236 9.753 1.472 1.00 0.00 N ATOM 31 CA PRO A 3 -3.724 9.370 2.802 1.00 0.00 C ATOM 32 C PRO A 3 -4.531 8.063 2.714 1.00 0.00 C ATOM 33 O PRO A 3 -4.857 7.430 3.718 1.00 0.00 O ATOM 34 CB PRO A 3 -4.643 10.533 3.218 1.00 0.00 C ATOM 35 CG PRO A 3 -4.446 11.605 2.191 1.00 0.00 C ATOM 36 CD PRO A 3 -3.935 10.933 0.949 1.00 0.00 C ATOM 0 HA PRO A 3 -2.915 9.199 3.513 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -5.685 10.213 3.253 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -4.387 10.895 4.214 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -5.383 12.125 1.991 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -3.736 12.353 2.545 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -4.748 10.655 0.278 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -3.264 11.582 0.386 1.00 0.00 H new ATOM 44 N GLU A 4 -4.820 7.678 1.489 1.00 0.00 N ATOM 45 CA GLU A 4 -5.576 6.488 1.156 1.00 0.00 C ATOM 46 C GLU A 4 -4.646 5.271 0.966 1.00 0.00 C ATOM 47 O GLU A 4 -5.120 4.135 0.882 1.00 0.00 O ATOM 48 CB GLU A 4 -6.322 6.754 -0.152 1.00 0.00 C ATOM 49 CG GLU A 4 -7.212 7.985 -0.113 1.00 0.00 C ATOM 50 CD GLU A 4 -7.791 8.338 -1.461 1.00 0.00 C ATOM 51 OE1 GLU A 4 -7.182 9.165 -2.189 1.00 0.00 O ATOM 52 OE2 GLU A 4 -8.865 7.825 -1.816 1.00 0.00 O ATOM 0 H GLU A 4 -4.524 8.204 0.667 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.267 6.263 1.969 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.596 6.868 -0.957 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.932 5.884 -0.394 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.026 7.816 0.593 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.636 8.831 0.262 1.00 0.00 H new ATOM 59 N LYS A 5 -3.323 5.522 0.950 1.00 0.00 N ATOM 60 CA LYS A 5 -2.314 4.497 0.593 1.00 0.00 C ATOM 61 C LYS A 5 -2.385 3.231 1.460 1.00 0.00 C ATOM 62 O LYS A 5 -2.361 2.123 0.935 1.00 0.00 O ATOM 63 CB LYS A 5 -0.877 5.077 0.598 1.00 0.00 C ATOM 64 CG LYS A 5 -0.334 5.477 1.972 1.00 0.00 C ATOM 65 CD LYS A 5 1.065 6.041 1.870 1.00 0.00 C ATOM 66 CE LYS A 5 1.635 6.414 3.231 1.00 0.00 C ATOM 67 NZ LYS A 5 0.828 7.439 3.925 1.00 0.00 N ATOM 0 H LYS A 5 -2.923 6.431 1.181 1.00 0.00 H new ATOM 0 HA LYS A 5 -2.566 4.193 -0.423 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -0.204 4.339 0.161 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -0.855 5.952 -0.051 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -0.994 6.217 2.424 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -0.331 4.608 2.630 1.00 0.00 H new ATOM 0 HD2 LYS A 5 1.716 5.308 1.394 1.00 0.00 H new ATOM 0 HD3 LYS A 5 1.054 6.922 1.229 1.00 0.00 H new ATOM 0 HE2 LYS A 5 1.694 5.521 3.853 1.00 0.00 H new ATOM 0 HE3 LYS A 5 2.653 6.782 3.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 1.329 7.755 4.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 0.679 8.250 3.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -0.092 7.034 4.192 1.00 0.00 H new ATOM 81 N ARG A 6 -2.509 3.398 2.766 1.00 0.00 N ATOM 82 CA ARG A 6 -2.522 2.269 3.674 1.00 0.00 C ATOM 83 C ARG A 6 -3.759 1.412 3.444 1.00 0.00 C ATOM 84 O ARG A 6 -3.676 0.190 3.392 1.00 0.00 O ATOM 85 CB ARG A 6 -2.414 2.733 5.145 1.00 0.00 C ATOM 86 CG ARG A 6 -2.397 1.597 6.161 1.00 0.00 C ATOM 87 CD ARG A 6 -2.177 2.094 7.587 1.00 0.00 C ATOM 88 NE ARG A 6 -2.266 0.989 8.555 1.00 0.00 N ATOM 89 CZ ARG A 6 -1.449 0.779 9.605 1.00 0.00 C ATOM 90 NH1 ARG A 6 -0.455 1.621 9.881 1.00 0.00 N ATOM 91 NH2 ARG A 6 -1.644 -0.279 10.380 1.00 0.00 N ATOM 0 H ARG A 6 -2.602 4.307 3.219 1.00 0.00 H new ATOM 0 HA ARG A 6 -1.647 1.653 3.467 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -1.505 3.323 5.262 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -3.253 3.392 5.368 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -3.341 1.054 6.110 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -1.608 0.891 5.900 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -1.199 2.569 7.663 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -2.920 2.854 7.829 1.00 0.00 H new ATOM 0 HE ARG A 6 -3.020 0.316 8.417 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -0.303 2.441 9.293 1.00 0.00 H new ATOM 0 HH12 ARG A 6 0.154 1.446 10.680 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -2.407 -0.925 10.179 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -1.031 -0.447 11.178 1.00 0.00 H new ATOM 105 N LYS A 7 -4.874 2.062 3.216 1.00 0.00 N ATOM 106 CA LYS A 7 -6.146 1.384 3.034 1.00 0.00 C ATOM 107 C LYS A 7 -6.167 0.646 1.714 1.00 0.00 C ATOM 108 O LYS A 7 -6.271 -0.614 1.677 1.00 0.00 O ATOM 109 CB LYS A 7 -7.279 2.403 3.087 1.00 0.00 C ATOM 110 CG LYS A 7 -8.678 1.820 3.055 1.00 0.00 C ATOM 111 CD LYS A 7 -9.715 2.932 3.052 1.00 0.00 C ATOM 112 CE LYS A 7 -11.133 2.393 3.087 1.00 0.00 C ATOM 113 NZ LYS A 7 -11.456 1.700 4.357 1.00 0.00 N ATOM 0 H LYS A 7 -4.931 3.078 3.150 1.00 0.00 H new ATOM 0 HA LYS A 7 -6.279 0.657 3.835 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.171 2.995 3.996 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.169 3.088 2.246 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -8.800 1.198 2.168 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -8.830 1.175 3.920 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -9.553 3.580 3.913 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -9.584 3.547 2.162 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -11.833 3.216 2.940 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -11.274 1.702 2.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -12.471 1.473 4.380 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -10.903 0.822 4.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -11.221 2.318 5.159 1.00 0.00 H new ATOM 127 N GLU A 8 -6.001 1.420 0.650 1.00 0.00 N ATOM 128 CA GLU A 8 -6.048 0.923 -0.696 1.00 0.00 C ATOM 129 C GLU A 8 -5.039 -0.185 -0.870 1.00 0.00 C ATOM 130 O GLU A 8 -5.373 -1.277 -1.296 1.00 0.00 O ATOM 131 CB GLU A 8 -5.746 2.054 -1.692 1.00 0.00 C ATOM 132 CG GLU A 8 -5.774 1.637 -3.164 1.00 0.00 C ATOM 133 CD GLU A 8 -7.154 1.266 -3.658 1.00 0.00 C ATOM 134 OE1 GLU A 8 -7.594 0.124 -3.466 1.00 0.00 O ATOM 135 OE2 GLU A 8 -7.815 2.116 -4.272 1.00 0.00 O ATOM 0 H GLU A 8 -5.828 2.423 0.711 1.00 0.00 H new ATOM 0 HA GLU A 8 -7.048 0.536 -0.890 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -6.470 2.854 -1.542 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -4.763 2.467 -1.464 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -5.386 2.454 -3.773 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -5.105 0.788 -3.306 1.00 0.00 H new ATOM 142 N CYS A 9 -3.841 0.058 -0.436 1.00 0.00 N ATOM 143 CA CYS A 9 -2.785 -0.874 -0.688 1.00 0.00 C ATOM 144 C CYS A 9 -2.773 -2.061 0.237 1.00 0.00 C ATOM 145 O CYS A 9 -2.275 -3.122 -0.143 1.00 0.00 O ATOM 146 CB CYS A 9 -1.432 -0.198 -0.890 1.00 0.00 C ATOM 147 SG CYS A 9 -1.393 0.747 -2.463 1.00 0.00 S ATOM 0 H CYS A 9 -3.570 0.888 0.091 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.015 -1.323 -1.654 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.229 0.472 -0.055 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.643 -0.950 -0.895 1.00 0.00 H new ATOM 152 N GLU A 10 -3.370 -1.942 1.418 1.00 0.00 N ATOM 153 CA GLU A 10 -3.472 -3.104 2.265 1.00 0.00 C ATOM 154 C GLU A 10 -4.479 -4.058 1.684 1.00 0.00 C ATOM 155 O GLU A 10 -4.256 -5.259 1.634 1.00 0.00 O ATOM 156 CB GLU A 10 -3.866 -2.761 3.688 1.00 0.00 C ATOM 157 CG GLU A 10 -3.876 -3.960 4.614 1.00 0.00 C ATOM 158 CD GLU A 10 -4.226 -3.595 6.005 1.00 0.00 C ATOM 159 OE1 GLU A 10 -5.399 -3.749 6.390 1.00 0.00 O ATOM 160 OE2 GLU A 10 -3.338 -3.149 6.751 1.00 0.00 O ATOM 0 H GLU A 10 -3.774 -1.083 1.792 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.484 -3.562 2.305 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.174 -2.015 4.079 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -4.857 -2.306 3.684 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.590 -4.696 4.244 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -2.894 -4.434 4.601 1.00 0.00 H new ATOM 167 N LYS A 11 -5.584 -3.528 1.217 1.00 0.00 N ATOM 168 CA LYS A 11 -6.598 -4.392 0.686 1.00 0.00 C ATOM 169 C LYS A 11 -6.361 -4.734 -0.782 1.00 0.00 C ATOM 170 O LYS A 11 -6.985 -5.632 -1.315 1.00 0.00 O ATOM 171 CB LYS A 11 -8.009 -3.877 0.982 1.00 0.00 C ATOM 172 CG LYS A 11 -8.328 -3.791 2.490 1.00 0.00 C ATOM 173 CD LYS A 11 -8.036 -5.119 3.198 1.00 0.00 C ATOM 174 CE LYS A 11 -8.518 -5.146 4.646 1.00 0.00 C ATOM 175 NZ LYS A 11 -7.900 -4.108 5.499 1.00 0.00 N ATOM 0 H LYS A 11 -5.797 -2.531 1.195 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.519 -5.342 1.215 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -8.128 -2.889 0.536 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.735 -4.533 0.502 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.736 -2.996 2.944 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -9.376 -3.526 2.628 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.513 -5.930 2.648 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.963 -5.307 3.175 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -9.600 -5.019 4.661 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.306 -6.127 5.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.286 -4.175 6.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -6.870 -4.250 5.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -8.109 -3.167 5.107 1.00 0.00 H new ATOM 189 N LYS A 12 -5.444 -4.028 -1.422 1.00 0.00 N ATOM 190 CA LYS A 12 -5.060 -4.351 -2.793 1.00 0.00 C ATOM 191 C LYS A 12 -3.990 -5.435 -2.783 1.00 0.00 C ATOM 192 O LYS A 12 -3.977 -6.321 -3.643 1.00 0.00 O ATOM 193 CB LYS A 12 -4.523 -3.115 -3.540 1.00 0.00 C ATOM 194 CG LYS A 12 -4.063 -3.389 -4.975 1.00 0.00 C ATOM 195 CD LYS A 12 -3.369 -2.178 -5.597 1.00 0.00 C ATOM 196 CE LYS A 12 -4.315 -1.013 -5.854 1.00 0.00 C ATOM 197 NZ LYS A 12 -5.311 -1.322 -6.908 1.00 0.00 N ATOM 0 H LYS A 12 -4.951 -3.230 -1.020 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.950 -4.703 -3.314 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -5.302 -2.353 -3.561 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.687 -2.701 -2.977 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.381 -4.239 -4.981 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -4.923 -3.666 -5.584 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -2.567 -1.848 -4.937 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -2.905 -2.476 -6.537 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -4.834 -0.758 -4.930 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -3.738 -0.136 -6.148 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.833 -0.457 -7.157 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.823 -1.687 -7.751 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.977 -2.039 -6.557 1.00 0.00 H new ATOM 211 N TYR A 13 -3.092 -5.368 -1.823 1.00 0.00 N ATOM 212 CA TYR A 13 -2.013 -6.317 -1.762 1.00 0.00 C ATOM 213 C TYR A 13 -2.087 -7.137 -0.486 1.00 0.00 C ATOM 214 O TYR A 13 -1.851 -6.615 0.612 1.00 0.00 O ATOM 215 CB TYR A 13 -0.647 -5.613 -1.780 1.00 0.00 C ATOM 216 CG TYR A 13 -0.389 -4.631 -2.908 1.00 0.00 C ATOM 217 CD1 TYR A 13 -0.543 -3.275 -2.703 1.00 0.00 C ATOM 218 CD2 TYR A 13 0.045 -5.053 -4.151 1.00 0.00 C ATOM 219 CE1 TYR A 13 -0.275 -2.362 -3.695 1.00 0.00 C ATOM 220 CE2 TYR A 13 0.314 -4.143 -5.155 1.00 0.00 C ATOM 221 CZ TYR A 13 0.153 -2.796 -4.917 1.00 0.00 C ATOM 222 OH TYR A 13 0.425 -1.881 -5.904 1.00 0.00 O ATOM 0 H TYR A 13 -3.092 -4.669 -1.080 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.113 -6.960 -2.637 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.528 -5.082 -0.836 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.128 -6.379 -1.815 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.882 -2.923 -1.740 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.175 -6.108 -4.340 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.402 -1.306 -3.509 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.649 -4.486 -6.123 1.00 0.00 H new ATOM 0 HH TYR A 13 0.720 -2.350 -6.712 1.00 0.00 H new ATOM 232 N THR A 14 -2.422 -8.398 -0.607 1.00 0.00 N ATOM 233 CA THR A 14 -2.324 -9.295 0.517 1.00 0.00 C ATOM 234 C THR A 14 -0.862 -9.697 0.701 1.00 0.00 C ATOM 235 O THR A 14 -0.447 -10.158 1.769 1.00 0.00 O ATOM 236 CB THR A 14 -3.222 -10.535 0.345 1.00 0.00 C ATOM 237 OG1 THR A 14 -3.194 -10.986 -1.027 1.00 0.00 O ATOM 238 CG2 THR A 14 -4.647 -10.236 0.774 1.00 0.00 C ATOM 0 H THR A 14 -2.763 -8.825 -1.468 1.00 0.00 H new ATOM 0 HA THR A 14 -2.679 -8.779 1.409 1.00 0.00 H new ATOM 0 HB THR A 14 -2.835 -11.328 0.984 1.00 0.00 H new ATOM 0 HG1 THR A 14 -3.767 -11.775 -1.124 1.00 0.00 H new ATOM 0 HG21 THR A 14 -5.261 -11.127 0.643 1.00 0.00 H new ATOM 0 HG22 THR A 14 -4.657 -9.940 1.823 1.00 0.00 H new ATOM 0 HG23 THR A 14 -5.048 -9.426 0.165 1.00 0.00 H new ATOM 246 N ASP A 15 -0.093 -9.488 -0.355 1.00 0.00 N ATOM 247 CA ASP A 15 1.340 -9.718 -0.366 1.00 0.00 C ATOM 248 C ASP A 15 2.019 -8.640 0.479 1.00 0.00 C ATOM 249 O ASP A 15 1.835 -7.446 0.217 1.00 0.00 O ATOM 250 CB ASP A 15 1.864 -9.643 -1.801 1.00 0.00 C ATOM 251 CG ASP A 15 3.346 -9.911 -1.907 1.00 0.00 C ATOM 252 OD1 ASP A 15 3.729 -11.052 -2.254 1.00 0.00 O ATOM 253 OD2 ASP A 15 4.147 -8.998 -1.680 1.00 0.00 O ATOM 0 H ASP A 15 -0.456 -9.147 -1.245 1.00 0.00 H new ATOM 0 HA ASP A 15 1.557 -10.705 0.043 1.00 0.00 H new ATOM 0 HB2 ASP A 15 1.326 -10.365 -2.416 1.00 0.00 H new ATOM 0 HB3 ASP A 15 1.650 -8.655 -2.208 1.00 0.00 H new ATOM 258 N PRO A 16 2.805 -9.028 1.499 1.00 0.00 N ATOM 259 CA PRO A 16 3.432 -8.080 2.416 1.00 0.00 C ATOM 260 C PRO A 16 4.489 -7.197 1.759 1.00 0.00 C ATOM 261 O PRO A 16 4.668 -6.043 2.161 1.00 0.00 O ATOM 262 CB PRO A 16 4.085 -8.967 3.487 1.00 0.00 C ATOM 263 CG PRO A 16 3.509 -10.320 3.287 1.00 0.00 C ATOM 264 CD PRO A 16 3.153 -10.414 1.841 1.00 0.00 C ATOM 0 HA PRO A 16 2.691 -7.382 2.805 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.169 -8.982 3.376 1.00 0.00 H new ATOM 0 HB3 PRO A 16 3.872 -8.594 4.489 1.00 0.00 H new ATOM 0 HG2 PRO A 16 4.227 -11.093 3.562 1.00 0.00 H new ATOM 0 HG3 PRO A 16 2.629 -10.465 3.914 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.987 -10.781 1.242 1.00 0.00 H new ATOM 0 HD3 PRO A 16 2.317 -11.094 1.674 1.00 0.00 H new ATOM 272 N LYS A 17 5.170 -7.712 0.748 1.00 0.00 N ATOM 273 CA LYS A 17 6.241 -6.962 0.121 1.00 0.00 C ATOM 274 C LYS A 17 5.679 -5.872 -0.744 1.00 0.00 C ATOM 275 O LYS A 17 6.074 -4.715 -0.629 1.00 0.00 O ATOM 276 CB LYS A 17 7.178 -7.851 -0.697 1.00 0.00 C ATOM 277 CG LYS A 17 7.954 -8.874 0.108 1.00 0.00 C ATOM 278 CD LYS A 17 8.944 -9.608 -0.782 1.00 0.00 C ATOM 279 CE LYS A 17 9.761 -10.631 -0.011 1.00 0.00 C ATOM 280 NZ LYS A 17 8.929 -11.714 0.551 1.00 0.00 N ATOM 0 H LYS A 17 5.002 -8.636 0.349 1.00 0.00 H new ATOM 0 HA LYS A 17 6.832 -6.522 0.924 1.00 0.00 H new ATOM 0 HB2 LYS A 17 6.591 -8.374 -1.452 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.886 -7.215 -1.228 1.00 0.00 H new ATOM 0 HG2 LYS A 17 8.484 -8.380 0.922 1.00 0.00 H new ATOM 0 HG3 LYS A 17 7.266 -9.587 0.562 1.00 0.00 H new ATOM 0 HD2 LYS A 17 8.405 -10.108 -1.587 1.00 0.00 H new ATOM 0 HD3 LYS A 17 9.615 -8.886 -1.248 1.00 0.00 H new ATOM 0 HE2 LYS A 17 10.514 -11.061 -0.671 1.00 0.00 H new ATOM 0 HE3 LYS A 17 10.294 -10.130 0.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 9.543 -12.453 0.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 8.319 -11.330 1.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 8.338 -12.123 -0.200 1.00 0.00 H new ATOM 294 N LYS A 18 4.728 -6.234 -1.570 1.00 0.00 N ATOM 295 CA LYS A 18 4.084 -5.288 -2.473 1.00 0.00 C ATOM 296 C LYS A 18 3.328 -4.220 -1.684 1.00 0.00 C ATOM 297 O LYS A 18 3.311 -3.035 -2.057 1.00 0.00 O ATOM 298 CB LYS A 18 3.134 -6.018 -3.406 1.00 0.00 C ATOM 299 CG LYS A 18 3.797 -7.059 -4.278 1.00 0.00 C ATOM 300 CD LYS A 18 2.786 -7.754 -5.169 1.00 0.00 C ATOM 301 CE LYS A 18 3.446 -8.818 -6.030 1.00 0.00 C ATOM 302 NZ LYS A 18 4.051 -9.901 -5.223 1.00 0.00 N ATOM 0 H LYS A 18 4.373 -7.188 -1.642 1.00 0.00 H new ATOM 0 HA LYS A 18 4.856 -4.798 -3.066 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.358 -6.500 -2.811 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.638 -5.288 -4.045 1.00 0.00 H new ATOM 0 HG2 LYS A 18 4.564 -6.587 -4.893 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.300 -7.795 -3.651 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.010 -8.211 -4.554 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.296 -7.019 -5.808 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.706 -9.244 -6.708 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.216 -8.356 -6.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 4.368 -10.667 -5.851 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 4.865 -9.527 -4.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 3.346 -10.271 -4.555 1.00 0.00 H new ATOM 316 N ARG A 19 2.732 -4.638 -0.580 1.00 0.00 N ATOM 317 CA ARG A 19 2.017 -3.734 0.298 1.00 0.00 C ATOM 318 C ARG A 19 2.990 -2.736 0.926 1.00 0.00 C ATOM 319 O ARG A 19 2.746 -1.521 0.912 1.00 0.00 O ATOM 320 CB ARG A 19 1.265 -4.532 1.356 1.00 0.00 C ATOM 321 CG ARG A 19 0.425 -3.704 2.298 1.00 0.00 C ATOM 322 CD ARG A 19 -0.472 -4.593 3.133 1.00 0.00 C ATOM 323 NE ARG A 19 0.268 -5.555 3.954 1.00 0.00 N ATOM 324 CZ ARG A 19 0.043 -6.880 3.971 1.00 0.00 C ATOM 325 NH1 ARG A 19 -0.780 -7.440 3.088 1.00 0.00 N ATOM 326 NH2 ARG A 19 0.680 -7.644 4.849 1.00 0.00 N ATOM 0 H ARG A 19 2.731 -5.610 -0.270 1.00 0.00 H new ATOM 0 HA ARG A 19 1.285 -3.165 -0.276 1.00 0.00 H new ATOM 0 HB2 ARG A 19 0.619 -5.254 0.855 1.00 0.00 H new ATOM 0 HB3 ARG A 19 1.986 -5.102 1.941 1.00 0.00 H new ATOM 0 HG2 ARG A 19 1.072 -3.116 2.949 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -0.181 -2.998 1.729 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -1.087 -3.970 3.782 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -1.151 -5.134 2.474 1.00 0.00 H new ATOM 0 HE ARG A 19 1.007 -5.193 4.556 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -1.247 -6.863 2.389 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -0.943 -8.447 3.110 1.00 0.00 H new ATOM 0 HH21 ARG A 19 1.337 -7.225 5.507 1.00 0.00 H new ATOM 0 HH22 ARG A 19 0.513 -8.650 4.866 1.00 0.00 H new ATOM 340 N GLU A 20 4.111 -3.252 1.430 1.00 0.00 N ATOM 341 CA GLU A 20 5.178 -2.432 1.997 1.00 0.00 C ATOM 342 C GLU A 20 5.713 -1.452 0.943 1.00 0.00 C ATOM 343 O GLU A 20 5.976 -0.285 1.251 1.00 0.00 O ATOM 344 CB GLU A 20 6.286 -3.350 2.566 1.00 0.00 C ATOM 345 CG GLU A 20 7.589 -2.680 3.010 1.00 0.00 C ATOM 346 CD GLU A 20 7.417 -1.566 4.011 1.00 0.00 C ATOM 347 OE1 GLU A 20 7.893 -0.457 3.747 1.00 0.00 O ATOM 348 OE2 GLU A 20 6.815 -1.771 5.084 1.00 0.00 O ATOM 0 H GLU A 20 4.304 -4.253 1.456 1.00 0.00 H new ATOM 0 HA GLU A 20 4.790 -1.831 2.819 1.00 0.00 H new ATOM 0 HB2 GLU A 20 5.874 -3.887 3.420 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.530 -4.095 1.808 1.00 0.00 H new ATOM 0 HG2 GLU A 20 8.243 -3.438 3.440 1.00 0.00 H new ATOM 0 HG3 GLU A 20 8.096 -2.284 2.130 1.00 0.00 H new ATOM 355 N GLU A 21 5.814 -1.914 -0.300 1.00 0.00 N ATOM 356 CA GLU A 21 6.265 -1.071 -1.395 1.00 0.00 C ATOM 357 C GLU A 21 5.317 0.074 -1.643 1.00 0.00 C ATOM 358 O GLU A 21 5.746 1.203 -1.717 1.00 0.00 O ATOM 359 CB GLU A 21 6.474 -1.839 -2.691 1.00 0.00 C ATOM 360 CG GLU A 21 7.596 -2.848 -2.652 1.00 0.00 C ATOM 361 CD GLU A 21 7.902 -3.410 -4.009 1.00 0.00 C ATOM 362 OE1 GLU A 21 7.183 -4.308 -4.480 1.00 0.00 O ATOM 363 OE2 GLU A 21 8.885 -2.960 -4.634 1.00 0.00 O ATOM 0 H GLU A 21 5.588 -2.871 -0.571 1.00 0.00 H new ATOM 0 HA GLU A 21 7.231 -0.679 -1.078 1.00 0.00 H new ATOM 0 HB2 GLU A 21 5.548 -2.355 -2.945 1.00 0.00 H new ATOM 0 HB3 GLU A 21 6.672 -1.127 -3.492 1.00 0.00 H new ATOM 0 HG2 GLU A 21 8.491 -2.377 -2.246 1.00 0.00 H new ATOM 0 HG3 GLU A 21 7.328 -3.660 -1.976 1.00 0.00 H new ATOM 370 N CYS A 22 4.033 -0.209 -1.754 1.00 0.00 N ATOM 371 CA CYS A 22 3.067 0.854 -2.006 1.00 0.00 C ATOM 372 C CYS A 22 3.044 1.855 -0.851 1.00 0.00 C ATOM 373 O CYS A 22 3.058 3.074 -1.065 1.00 0.00 O ATOM 374 CB CYS A 22 1.653 0.316 -2.252 1.00 0.00 C ATOM 375 SG CYS A 22 0.421 1.647 -2.534 1.00 0.00 S ATOM 0 H CYS A 22 3.636 -1.145 -1.676 1.00 0.00 H new ATOM 0 HA CYS A 22 3.393 1.358 -2.916 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.668 -0.348 -3.117 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.344 -0.283 -1.396 1.00 0.00 H new ATOM 380 N LYS A 23 3.085 1.329 0.362 1.00 0.00 N ATOM 381 CA LYS A 23 3.038 2.125 1.576 1.00 0.00 C ATOM 382 C LYS A 23 4.213 3.119 1.653 1.00 0.00 C ATOM 383 O LYS A 23 4.066 4.224 2.168 1.00 0.00 O ATOM 384 CB LYS A 23 2.997 1.182 2.789 1.00 0.00 C ATOM 385 CG LYS A 23 2.959 1.854 4.157 1.00 0.00 C ATOM 386 CD LYS A 23 2.674 0.835 5.264 1.00 0.00 C ATOM 387 CE LYS A 23 3.722 -0.279 5.329 1.00 0.00 C ATOM 388 NZ LYS A 23 5.060 0.201 5.753 1.00 0.00 N ATOM 0 H LYS A 23 3.153 0.326 0.533 1.00 0.00 H new ATOM 0 HA LYS A 23 2.133 2.733 1.572 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.120 0.541 2.697 1.00 0.00 H new ATOM 0 HB3 LYS A 23 3.872 0.533 2.749 1.00 0.00 H new ATOM 0 HG2 LYS A 23 3.911 2.348 4.350 1.00 0.00 H new ATOM 0 HG3 LYS A 23 2.191 2.628 4.164 1.00 0.00 H new ATOM 0 HD2 LYS A 23 2.637 1.349 6.224 1.00 0.00 H new ATOM 0 HD3 LYS A 23 1.691 0.394 5.101 1.00 0.00 H new ATOM 0 HE2 LYS A 23 3.383 -1.048 6.023 1.00 0.00 H new ATOM 0 HE3 LYS A 23 3.805 -0.748 4.349 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 5.760 -0.556 5.616 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 5.329 1.028 5.183 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 5.031 0.467 6.758 1.00 0.00 H new ATOM 402 N ARG A 24 5.356 2.729 1.131 1.00 0.00 N ATOM 403 CA ARG A 24 6.523 3.607 1.118 1.00 0.00 C ATOM 404 C ARG A 24 6.583 4.451 -0.161 1.00 0.00 C ATOM 405 O ARG A 24 7.383 5.387 -0.258 1.00 0.00 O ATOM 406 CB ARG A 24 7.823 2.804 1.260 1.00 0.00 C ATOM 407 CG ARG A 24 8.094 1.836 0.126 1.00 0.00 C ATOM 408 CD ARG A 24 9.418 1.128 0.297 1.00 0.00 C ATOM 409 NE ARG A 24 9.509 0.388 1.561 1.00 0.00 N ATOM 410 CZ ARG A 24 10.645 -0.063 2.101 1.00 0.00 C ATOM 411 NH1 ARG A 24 11.804 0.061 1.453 1.00 0.00 N ATOM 412 NH2 ARG A 24 10.603 -0.645 3.282 1.00 0.00 N ATOM 0 H ARG A 24 5.510 1.813 0.709 1.00 0.00 H new ATOM 0 HA ARG A 24 6.421 4.276 1.972 1.00 0.00 H new ATOM 0 HB2 ARG A 24 8.658 3.500 1.333 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.790 2.246 2.196 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.292 1.100 0.077 1.00 0.00 H new ATOM 0 HG3 ARG A 24 8.090 2.375 -0.821 1.00 0.00 H new ATOM 0 HD2 ARG A 24 9.566 0.438 -0.534 1.00 0.00 H new ATOM 0 HD3 ARG A 24 10.225 1.860 0.251 1.00 0.00 H new ATOM 0 HE ARG A 24 8.641 0.204 2.064 1.00 0.00 H new ATOM 0 HH11 ARG A 24 11.830 0.504 0.535 1.00 0.00 H new ATOM 0 HH12 ARG A 24 12.664 -0.287 1.876 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.713 -0.746 3.770 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.461 -0.995 3.709 1.00 0.00 H new ATOM 426 N LYS A 25 5.747 4.132 -1.115 1.00 0.00 N ATOM 427 CA LYS A 25 5.811 4.747 -2.426 1.00 0.00 C ATOM 428 C LYS A 25 4.788 5.857 -2.563 1.00 0.00 C ATOM 429 O LYS A 25 5.113 6.971 -2.974 1.00 0.00 O ATOM 430 CB LYS A 25 5.576 3.666 -3.480 1.00 0.00 C ATOM 431 CG LYS A 25 5.737 4.087 -4.924 1.00 0.00 C ATOM 432 CD LYS A 25 5.533 2.888 -5.822 1.00 0.00 C ATOM 433 CE LYS A 25 5.779 3.209 -7.277 1.00 0.00 C ATOM 434 NZ LYS A 25 5.605 2.006 -8.118 1.00 0.00 N ATOM 0 H LYS A 25 5.003 3.442 -1.011 1.00 0.00 H new ATOM 0 HA LYS A 25 6.794 5.197 -2.566 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.265 2.844 -3.285 1.00 0.00 H new ATOM 0 HB3 LYS A 25 4.567 3.275 -3.349 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.016 4.866 -5.170 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.729 4.510 -5.083 1.00 0.00 H new ATOM 0 HD2 LYS A 25 6.203 2.087 -5.511 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.515 2.517 -5.702 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.091 3.989 -7.603 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.788 3.602 -7.402 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.779 2.250 -9.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.279 1.273 -7.819 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.634 1.647 -8.014 1.00 0.00 H new ATOM 448 N ALA A 26 3.563 5.561 -2.224 1.00 0.00 N ATOM 449 CA ALA A 26 2.496 6.519 -2.352 1.00 0.00 C ATOM 450 C ALA A 26 2.528 7.511 -1.203 1.00 0.00 C ATOM 451 O ALA A 26 3.087 7.231 -0.136 1.00 0.00 O ATOM 452 CB ALA A 26 1.151 5.812 -2.419 1.00 0.00 C ATOM 0 H ALA A 26 3.276 4.655 -1.853 1.00 0.00 H new ATOM 0 HA ALA A 26 2.637 7.072 -3.281 1.00 0.00 H new ATOM 0 HB1 ALA A 26 0.356 6.551 -2.516 1.00 0.00 H new ATOM 0 HB2 ALA A 26 1.133 5.145 -3.281 1.00 0.00 H new ATOM 0 HB3 ALA A 26 0.999 5.232 -1.509 1.00 0.00 H new