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+ -171:sc= -0.0762 (180deg=-0.176) USER MOD Single : A 5 LYS NZ :NH3+ 164:sc= -0.0336 (180deg=-0.268) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -166:sc= -0.044 (180deg=-0.3) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.0373 USER MOD Single : A 17 LYS NZ :NH3+ 165:sc= -0.082 (180deg=-0.432) USER MOD Single : A 18 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0222) USER MOD Single : A 23 LYS NZ :NH3+ -168:sc= 1.25 (180deg=1.03) USER MOD Single : A 25 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0473) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 1.727 8.241 -0.616 1.00 0.00 N ATOM 2 CA HIS A 1 1.919 9.252 0.408 1.00 0.00 C ATOM 3 C HIS A 1 0.602 9.478 1.125 1.00 0.00 C ATOM 4 O HIS A 1 0.553 9.674 2.356 1.00 0.00 O ATOM 5 CB HIS A 1 2.373 10.589 -0.213 1.00 0.00 C ATOM 6 CG HIS A 1 3.703 10.577 -0.926 1.00 0.00 C ATOM 7 ND1 HIS A 1 4.808 11.274 -0.489 1.00 0.00 N ATOM 8 CD2 HIS A 1 4.070 9.998 -2.095 1.00 0.00 C ATOM 9 CE1 HIS A 1 5.789 11.112 -1.378 1.00 0.00 C ATOM 10 NE2 HIS A 1 5.394 10.341 -2.381 1.00 0.00 N ATOM 0 H3 HIS A 1 2.649 7.967 -1.011 1.00 0.00 H new ATOM 0 HA HIS A 1 2.687 8.905 1.099 1.00 0.00 H new ATOM 0 HB2 HIS A 1 1.609 10.915 -0.919 1.00 0.00 H new ATOM 0 HB3 HIS A 1 2.416 11.337 0.579 1.00 0.00 H new ATOM 0 HD2 HIS A 1 3.439 9.371 -2.708 1.00 0.00 H new ATOM 0 HE1 HIS A 1 6.772 11.550 -1.292 1.00 0.00 H new ATOM 0 HE2 HIS A 1 5.942 10.057 -3.193 1.00 0.00 H new ATOM 18 N ASP A 2 -0.458 9.407 0.347 1.00 0.00 N ATOM 19 CA ASP A 2 -1.805 9.673 0.805 1.00 0.00 C ATOM 20 C ASP A 2 -2.314 8.498 1.623 1.00 0.00 C ATOM 21 O ASP A 2 -2.103 7.339 1.245 1.00 0.00 O ATOM 22 CB ASP A 2 -2.755 9.930 -0.385 1.00 0.00 C ATOM 23 CG ASP A 2 -2.342 11.098 -1.263 1.00 0.00 C ATOM 24 OD1 ASP A 2 -2.433 12.255 -0.820 1.00 0.00 O ATOM 25 OD2 ASP A 2 -1.957 10.877 -2.445 1.00 0.00 O ATOM 0 H ASP A 2 -0.406 9.158 -0.641 1.00 0.00 H new ATOM 0 HA ASP A 2 -1.783 10.568 1.426 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -2.807 9.029 -0.997 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -3.759 10.113 -0.002 1.00 0.00 H new ATOM 30 N PRO A 3 -3.021 8.770 2.733 1.00 0.00 N ATOM 31 CA PRO A 3 -3.489 7.730 3.657 1.00 0.00 C ATOM 32 C PRO A 3 -4.468 6.768 2.999 1.00 0.00 C ATOM 33 O PRO A 3 -4.360 5.561 3.161 1.00 0.00 O ATOM 34 CB PRO A 3 -4.180 8.517 4.780 1.00 0.00 C ATOM 35 CG PRO A 3 -4.512 9.836 4.175 1.00 0.00 C ATOM 36 CD PRO A 3 -3.430 10.115 3.176 1.00 0.00 C ATOM 0 HA PRO A 3 -2.668 7.105 4.008 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -5.077 8.005 5.127 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -3.524 8.632 5.643 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -5.490 9.810 3.694 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -4.551 10.616 4.936 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -3.796 10.718 2.345 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -2.600 10.660 3.624 1.00 0.00 H new ATOM 44 N GLU A 4 -5.383 7.306 2.215 1.00 0.00 N ATOM 45 CA GLU A 4 -6.393 6.503 1.551 1.00 0.00 C ATOM 46 C GLU A 4 -5.774 5.667 0.430 1.00 0.00 C ATOM 47 O GLU A 4 -6.253 4.583 0.113 1.00 0.00 O ATOM 48 CB GLU A 4 -7.514 7.402 1.052 1.00 0.00 C ATOM 49 CG GLU A 4 -8.197 8.150 2.194 1.00 0.00 C ATOM 50 CD GLU A 4 -9.173 9.191 1.730 1.00 0.00 C ATOM 51 OE1 GLU A 4 -8.781 10.384 1.637 1.00 0.00 O ATOM 52 OE2 GLU A 4 -10.333 8.858 1.448 1.00 0.00 O ATOM 0 H GLU A 4 -5.448 8.305 2.021 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.822 5.798 2.263 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.112 8.120 0.337 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -8.251 6.801 0.520 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.718 7.432 2.828 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -7.436 8.627 2.812 1.00 0.00 H new ATOM 59 N LYS A 5 -4.672 6.150 -0.121 1.00 0.00 N ATOM 60 CA LYS A 5 -3.949 5.409 -1.144 1.00 0.00 C ATOM 61 C LYS A 5 -3.136 4.302 -0.504 1.00 0.00 C ATOM 62 O LYS A 5 -3.033 3.202 -1.042 1.00 0.00 O ATOM 63 CB LYS A 5 -3.042 6.321 -1.964 1.00 0.00 C ATOM 64 CG LYS A 5 -3.763 7.237 -2.936 1.00 0.00 C ATOM 65 CD LYS A 5 -4.466 6.437 -4.026 1.00 0.00 C ATOM 66 CE LYS A 5 -5.033 7.333 -5.117 1.00 0.00 C ATOM 67 NZ LYS A 5 -3.980 8.080 -5.845 1.00 0.00 N ATOM 0 H LYS A 5 -4.259 7.050 0.122 1.00 0.00 H new ATOM 0 HA LYS A 5 -4.682 4.974 -1.823 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -2.453 6.933 -1.280 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -2.340 5.703 -2.523 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -4.492 7.842 -2.397 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -3.050 7.926 -3.389 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -3.763 5.730 -4.467 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -5.272 5.851 -3.583 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -5.597 6.725 -5.824 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -5.734 8.040 -4.674 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -4.371 8.456 -6.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -3.642 8.867 -5.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -3.187 7.442 -6.059 1.00 0.00 H new ATOM 81 N ARG A 6 -2.580 4.593 0.652 1.00 0.00 N ATOM 82 CA ARG A 6 -1.806 3.629 1.404 1.00 0.00 C ATOM 83 C ARG A 6 -2.742 2.538 1.946 1.00 0.00 C ATOM 84 O ARG A 6 -2.401 1.339 1.948 1.00 0.00 O ATOM 85 CB ARG A 6 -1.051 4.354 2.515 1.00 0.00 C ATOM 86 CG ARG A 6 -0.076 3.500 3.287 1.00 0.00 C ATOM 87 CD ARG A 6 0.743 4.352 4.233 1.00 0.00 C ATOM 88 NE ARG A 6 1.557 5.339 3.506 1.00 0.00 N ATOM 89 CZ ARG A 6 2.119 6.422 4.044 1.00 0.00 C ATOM 90 NH1 ARG A 6 1.959 6.695 5.329 1.00 0.00 N ATOM 91 NH2 ARG A 6 2.838 7.227 3.283 1.00 0.00 N ATOM 0 H ARG A 6 -2.652 5.507 1.098 1.00 0.00 H new ATOM 0 HA ARG A 6 -1.069 3.140 0.767 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -0.509 5.193 2.078 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -1.776 4.772 3.213 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -0.617 2.739 3.850 1.00 0.00 H new ATOM 0 HG3 ARG A 6 0.584 2.976 2.596 1.00 0.00 H new ATOM 0 HD2 ARG A 6 0.079 4.867 4.927 1.00 0.00 H new ATOM 0 HD3 ARG A 6 1.393 3.712 4.830 1.00 0.00 H new ATOM 0 HE ARG A 6 1.703 5.182 2.509 1.00 0.00 H new ATOM 0 HH11 ARG A 6 1.402 6.075 5.917 1.00 0.00 H new ATOM 0 HH12 ARG A 6 2.393 7.526 5.732 1.00 0.00 H new ATOM 0 HH21 ARG A 6 2.960 7.018 2.292 1.00 0.00 H new ATOM 0 HH22 ARG A 6 3.271 8.058 3.686 1.00 0.00 H new ATOM 105 N LYS A 7 -3.934 2.966 2.357 1.00 0.00 N ATOM 106 CA LYS A 7 -5.020 2.074 2.768 1.00 0.00 C ATOM 107 C LYS A 7 -5.360 1.169 1.621 1.00 0.00 C ATOM 108 O LYS A 7 -5.483 -0.058 1.788 1.00 0.00 O ATOM 109 CB LYS A 7 -6.262 2.895 3.115 1.00 0.00 C ATOM 110 CG LYS A 7 -7.471 2.075 3.542 1.00 0.00 C ATOM 111 CD LYS A 7 -8.678 2.962 3.749 1.00 0.00 C ATOM 112 CE LYS A 7 -9.902 2.155 4.134 1.00 0.00 C ATOM 113 NZ LYS A 7 -11.082 3.017 4.337 1.00 0.00 N ATOM 0 H LYS A 7 -4.177 3.955 2.415 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.704 1.497 3.637 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.009 3.588 3.917 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.536 3.496 2.248 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -7.692 1.324 2.784 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -7.245 1.540 4.464 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -8.464 3.694 4.528 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -8.882 3.520 2.835 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -10.115 1.423 3.355 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -9.697 1.597 5.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -11.900 2.430 4.599 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -10.887 3.699 5.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -11.292 3.531 3.457 1.00 0.00 H new ATOM 127 N GLU A 8 -5.497 1.782 0.459 1.00 0.00 N ATOM 128 CA GLU A 8 -5.800 1.087 -0.751 1.00 0.00 C ATOM 129 C GLU A 8 -4.736 0.032 -1.038 1.00 0.00 C ATOM 130 O GLU A 8 -5.066 -1.068 -1.424 1.00 0.00 O ATOM 131 CB GLU A 8 -5.925 2.070 -1.902 1.00 0.00 C ATOM 132 CG GLU A 8 -6.306 1.455 -3.224 1.00 0.00 C ATOM 133 CD GLU A 8 -6.387 2.484 -4.301 1.00 0.00 C ATOM 134 OE1 GLU A 8 -7.488 2.993 -4.572 1.00 0.00 O ATOM 135 OE2 GLU A 8 -5.351 2.813 -4.895 1.00 0.00 O ATOM 0 H GLU A 8 -5.397 2.790 0.342 1.00 0.00 H new ATOM 0 HA GLU A 8 -6.756 0.576 -0.637 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -6.670 2.821 -1.639 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -4.975 2.591 -2.021 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -5.573 0.696 -3.498 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -7.267 0.950 -3.128 1.00 0.00 H new ATOM 142 N CYS A 9 -3.466 0.375 -0.810 1.00 0.00 N ATOM 143 CA CYS A 9 -2.356 -0.569 -0.983 1.00 0.00 C ATOM 144 C CYS A 9 -2.491 -1.754 -0.042 1.00 0.00 C ATOM 145 O CYS A 9 -2.288 -2.897 -0.441 1.00 0.00 O ATOM 146 CB CYS A 9 -1.008 0.092 -0.714 1.00 0.00 C ATOM 147 SG CYS A 9 -0.563 1.456 -1.826 1.00 0.00 S ATOM 0 H CYS A 9 -3.178 1.304 -0.503 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.400 -0.905 -2.019 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.006 0.467 0.310 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.232 -0.671 -0.776 1.00 0.00 H new ATOM 152 N GLU A 10 -2.835 -1.476 1.209 1.00 0.00 N ATOM 153 CA GLU A 10 -2.977 -2.514 2.220 1.00 0.00 C ATOM 154 C GLU A 10 -4.190 -3.407 1.920 1.00 0.00 C ATOM 155 O GLU A 10 -4.217 -4.589 2.264 1.00 0.00 O ATOM 156 CB GLU A 10 -3.044 -1.873 3.615 1.00 0.00 C ATOM 157 CG GLU A 10 -3.160 -2.852 4.769 1.00 0.00 C ATOM 158 CD GLU A 10 -2.996 -2.182 6.105 1.00 0.00 C ATOM 159 OE1 GLU A 10 -1.859 -2.133 6.612 1.00 0.00 O ATOM 160 OE2 GLU A 10 -3.994 -1.677 6.654 1.00 0.00 O ATOM 0 H GLU A 10 -3.022 -0.533 1.549 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.103 -3.165 2.199 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -2.151 -1.266 3.762 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -3.898 -1.196 3.646 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.132 -3.344 4.729 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -2.404 -3.630 4.660 1.00 0.00 H new ATOM 167 N LYS A 11 -5.168 -2.840 1.274 1.00 0.00 N ATOM 168 CA LYS A 11 -6.338 -3.584 0.865 1.00 0.00 C ATOM 169 C LYS A 11 -6.043 -4.368 -0.441 1.00 0.00 C ATOM 170 O LYS A 11 -6.455 -5.520 -0.601 1.00 0.00 O ATOM 171 CB LYS A 11 -7.514 -2.619 0.664 1.00 0.00 C ATOM 172 CG LYS A 11 -8.852 -3.279 0.370 1.00 0.00 C ATOM 173 CD LYS A 11 -9.355 -4.100 1.552 1.00 0.00 C ATOM 174 CE LYS A 11 -10.718 -4.716 1.263 1.00 0.00 C ATOM 175 NZ LYS A 11 -11.746 -3.695 0.975 1.00 0.00 N ATOM 0 H LYS A 11 -5.183 -1.854 1.014 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.600 -4.303 1.642 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.618 -2.007 1.560 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.272 -1.944 -0.157 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -9.587 -2.514 0.121 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.754 -3.923 -0.504 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.639 -4.889 1.780 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.421 -3.465 2.436 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -10.635 -5.394 0.414 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -11.033 -5.314 2.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -12.690 -4.130 1.019 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -11.684 -2.931 1.678 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -11.590 -3.303 0.024 1.00 0.00 H new ATOM 189 N LYS A 12 -5.302 -3.732 -1.337 1.00 0.00 N ATOM 190 CA LYS A 12 -4.972 -4.279 -2.658 1.00 0.00 C ATOM 191 C LYS A 12 -4.012 -5.453 -2.533 1.00 0.00 C ATOM 192 O LYS A 12 -4.218 -6.514 -3.140 1.00 0.00 O ATOM 193 CB LYS A 12 -4.311 -3.182 -3.527 1.00 0.00 C ATOM 194 CG LYS A 12 -4.125 -3.538 -5.006 1.00 0.00 C ATOM 195 CD LYS A 12 -5.453 -3.568 -5.768 1.00 0.00 C ATOM 196 CE LYS A 12 -6.076 -2.173 -5.897 1.00 0.00 C ATOM 197 NZ LYS A 12 -7.389 -2.205 -6.586 1.00 0.00 N ATOM 0 H LYS A 12 -4.904 -2.808 -1.170 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.895 -4.623 -3.125 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.916 -2.277 -3.462 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.336 -2.945 -3.102 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.458 -2.812 -5.471 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.641 -4.512 -5.085 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.291 -3.985 -6.762 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.150 -4.230 -5.254 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.199 -1.739 -4.905 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.395 -1.523 -6.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -7.771 -1.240 -6.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.269 -2.594 -7.543 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -8.048 -2.804 -6.049 1.00 0.00 H new ATOM 211 N TYR A 13 -2.987 -5.270 -1.749 1.00 0.00 N ATOM 212 CA TYR A 13 -1.967 -6.265 -1.611 1.00 0.00 C ATOM 213 C TYR A 13 -2.070 -6.987 -0.300 1.00 0.00 C ATOM 214 O TYR A 13 -2.063 -6.372 0.780 1.00 0.00 O ATOM 215 CB TYR A 13 -0.574 -5.652 -1.745 1.00 0.00 C ATOM 216 CG TYR A 13 -0.305 -5.002 -3.077 1.00 0.00 C ATOM 217 CD1 TYR A 13 0.053 -5.762 -4.175 1.00 0.00 C ATOM 218 CD2 TYR A 13 -0.400 -3.631 -3.233 1.00 0.00 C ATOM 219 CE1 TYR A 13 0.313 -5.180 -5.390 1.00 0.00 C ATOM 220 CE2 TYR A 13 -0.146 -3.038 -4.447 1.00 0.00 C ATOM 221 CZ TYR A 13 0.213 -3.819 -5.522 1.00 0.00 C ATOM 222 OH TYR A 13 0.466 -3.235 -6.735 1.00 0.00 O ATOM 0 H TYR A 13 -2.837 -4.430 -1.191 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.120 -6.983 -2.417 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.440 -4.909 -0.959 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.170 -6.431 -1.578 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.129 -6.835 -4.074 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.678 -3.017 -2.389 1.00 0.00 H new ATOM 0 HE1 TYR A 13 0.594 -5.789 -6.236 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.228 -1.967 -4.556 1.00 0.00 H new ATOM 0 HH TYR A 13 0.351 -2.265 -6.661 1.00 0.00 H new ATOM 232 N THR A 14 -2.178 -8.272 -0.381 1.00 0.00 N ATOM 233 CA THR A 14 -2.166 -9.105 0.770 1.00 0.00 C ATOM 234 C THR A 14 -0.752 -9.599 1.004 1.00 0.00 C ATOM 235 O THR A 14 -0.401 -10.031 2.109 1.00 0.00 O ATOM 236 CB THR A 14 -3.137 -10.268 0.601 1.00 0.00 C ATOM 237 OG1 THR A 14 -2.982 -10.823 -0.719 1.00 0.00 O ATOM 238 CG2 THR A 14 -4.563 -9.796 0.800 1.00 0.00 C ATOM 0 H THR A 14 -2.278 -8.777 -1.261 1.00 0.00 H new ATOM 0 HA THR A 14 -2.492 -8.535 1.640 1.00 0.00 H new ATOM 0 HB THR A 14 -2.919 -11.031 1.348 1.00 0.00 H new ATOM 0 HG1 THR A 14 -3.603 -11.573 -0.834 1.00 0.00 H new ATOM 0 HG21 THR A 14 -5.245 -10.637 0.676 1.00 0.00 H new ATOM 0 HG22 THR A 14 -4.673 -9.384 1.803 1.00 0.00 H new ATOM 0 HG23 THR A 14 -4.798 -9.027 0.064 1.00 0.00 H new ATOM 246 N ASP A 15 0.058 -9.528 -0.053 1.00 0.00 N ATOM 247 CA ASP A 15 1.470 -9.844 0.029 1.00 0.00 C ATOM 248 C ASP A 15 2.160 -8.701 0.730 1.00 0.00 C ATOM 249 O ASP A 15 2.183 -7.582 0.212 1.00 0.00 O ATOM 250 CB ASP A 15 2.089 -10.035 -1.362 1.00 0.00 C ATOM 251 CG ASP A 15 3.594 -10.261 -1.302 1.00 0.00 C ATOM 252 OD1 ASP A 15 4.027 -11.407 -1.094 1.00 0.00 O ATOM 253 OD2 ASP A 15 4.366 -9.299 -1.464 1.00 0.00 O ATOM 0 H ASP A 15 -0.253 -9.250 -0.984 1.00 0.00 H new ATOM 0 HA ASP A 15 1.594 -10.779 0.576 1.00 0.00 H new ATOM 0 HB2 ASP A 15 1.616 -10.885 -1.853 1.00 0.00 H new ATOM 0 HB3 ASP A 15 1.880 -9.157 -1.973 1.00 0.00 H new ATOM 258 N PRO A 16 2.717 -8.947 1.919 1.00 0.00 N ATOM 259 CA PRO A 16 3.324 -7.904 2.737 1.00 0.00 C ATOM 260 C PRO A 16 4.507 -7.196 2.068 1.00 0.00 C ATOM 261 O PRO A 16 4.811 -6.063 2.400 1.00 0.00 O ATOM 262 CB PRO A 16 3.765 -8.630 4.016 1.00 0.00 C ATOM 263 CG PRO A 16 3.795 -10.075 3.657 1.00 0.00 C ATOM 264 CD PRO A 16 2.781 -10.267 2.576 1.00 0.00 C ATOM 0 HA PRO A 16 2.612 -7.099 2.919 1.00 0.00 H new ATOM 0 HB2 PRO A 16 4.745 -8.286 4.345 1.00 0.00 H new ATOM 0 HB3 PRO A 16 3.070 -8.442 4.834 1.00 0.00 H new ATOM 0 HG2 PRO A 16 4.787 -10.369 3.314 1.00 0.00 H new ATOM 0 HG3 PRO A 16 3.561 -10.694 4.523 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.083 -11.048 1.878 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.813 -10.560 2.982 1.00 0.00 H new ATOM 272 N LYS A 17 5.156 -7.841 1.123 1.00 0.00 N ATOM 273 CA LYS A 17 6.294 -7.239 0.447 1.00 0.00 C ATOM 274 C LYS A 17 5.822 -6.211 -0.572 1.00 0.00 C ATOM 275 O LYS A 17 6.282 -5.057 -0.565 1.00 0.00 O ATOM 276 CB LYS A 17 7.161 -8.309 -0.199 1.00 0.00 C ATOM 277 CG LYS A 17 7.768 -9.267 0.799 1.00 0.00 C ATOM 278 CD LYS A 17 8.514 -10.394 0.119 1.00 0.00 C ATOM 279 CE LYS A 17 9.121 -11.343 1.142 1.00 0.00 C ATOM 280 NZ LYS A 17 8.098 -11.896 2.058 1.00 0.00 N ATOM 0 H LYS A 17 4.919 -8.780 0.803 1.00 0.00 H new ATOM 0 HA LYS A 17 6.907 -6.721 1.185 1.00 0.00 H new ATOM 0 HB2 LYS A 17 6.560 -8.872 -0.914 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.960 -7.828 -0.763 1.00 0.00 H new ATOM 0 HG2 LYS A 17 8.449 -8.725 1.455 1.00 0.00 H new ATOM 0 HG3 LYS A 17 6.981 -9.681 1.429 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.835 -10.943 -0.533 1.00 0.00 H new ATOM 0 HD3 LYS A 17 9.301 -9.984 -0.514 1.00 0.00 H new ATOM 0 HE2 LYS A 17 9.625 -12.160 0.625 1.00 0.00 H new ATOM 0 HE3 LYS A 17 9.879 -10.816 1.721 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 8.492 -12.714 2.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.816 -11.167 2.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 7.267 -12.196 1.510 1.00 0.00 H new ATOM 294 N LYS A 18 4.877 -6.616 -1.414 1.00 0.00 N ATOM 295 CA LYS A 18 4.276 -5.721 -2.409 1.00 0.00 C ATOM 296 C LYS A 18 3.535 -4.600 -1.696 1.00 0.00 C ATOM 297 O LYS A 18 3.548 -3.437 -2.131 1.00 0.00 O ATOM 298 CB LYS A 18 3.286 -6.481 -3.290 1.00 0.00 C ATOM 299 CG LYS A 18 3.883 -7.600 -4.115 1.00 0.00 C ATOM 300 CD LYS A 18 2.790 -8.393 -4.812 1.00 0.00 C ATOM 301 CE LYS A 18 3.348 -9.558 -5.617 1.00 0.00 C ATOM 302 NZ LYS A 18 4.162 -9.109 -6.761 1.00 0.00 N ATOM 0 H LYS A 18 4.505 -7.566 -1.430 1.00 0.00 H new ATOM 0 HA LYS A 18 5.071 -5.315 -3.034 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.504 -6.897 -2.654 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.805 -5.772 -3.964 1.00 0.00 H new ATOM 0 HG2 LYS A 18 4.569 -7.187 -4.855 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.466 -8.261 -3.474 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.088 -8.771 -4.069 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.230 -7.732 -5.473 1.00 0.00 H new ATOM 0 HE2 LYS A 18 3.955 -10.188 -4.967 1.00 0.00 H new ATOM 0 HE3 LYS A 18 2.525 -10.174 -5.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 4.435 -9.931 -7.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.609 -8.448 -7.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.017 -8.631 -6.412 1.00 0.00 H new ATOM 316 N ARG A 19 2.898 -4.968 -0.592 1.00 0.00 N ATOM 317 CA ARG A 19 2.165 -4.046 0.248 1.00 0.00 C ATOM 318 C ARG A 19 3.107 -2.987 0.793 1.00 0.00 C ATOM 319 O ARG A 19 2.804 -1.807 0.723 1.00 0.00 O ATOM 320 CB ARG A 19 1.513 -4.804 1.396 1.00 0.00 C ATOM 321 CG ARG A 19 0.580 -3.975 2.235 1.00 0.00 C ATOM 322 CD ARG A 19 -0.021 -4.791 3.361 1.00 0.00 C ATOM 323 NE ARG A 19 0.970 -5.188 4.369 1.00 0.00 N ATOM 324 CZ ARG A 19 0.708 -5.929 5.466 1.00 0.00 C ATOM 325 NH1 ARG A 19 -0.509 -6.435 5.672 1.00 0.00 N ATOM 326 NH2 ARG A 19 1.673 -6.164 6.341 1.00 0.00 N ATOM 0 H ARG A 19 2.879 -5.931 -0.255 1.00 0.00 H new ATOM 0 HA ARG A 19 1.389 -3.560 -0.343 1.00 0.00 H new ATOM 0 HB2 ARG A 19 0.961 -5.651 0.989 1.00 0.00 H new ATOM 0 HB3 ARG A 19 2.295 -5.211 2.037 1.00 0.00 H new ATOM 0 HG2 ARG A 19 1.120 -3.123 2.649 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -0.217 -3.574 1.608 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -0.810 -4.212 3.842 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -0.489 -5.684 2.947 1.00 0.00 H new ATOM 0 HE ARG A 19 1.932 -4.879 4.229 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -1.254 -6.263 4.996 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -0.695 -6.994 6.505 1.00 0.00 H new ATOM 0 HH21 ARG A 19 2.607 -5.786 6.184 1.00 0.00 H new ATOM 0 HH22 ARG A 19 1.482 -6.723 7.172 1.00 0.00 H new ATOM 340 N GLU A 20 4.256 -3.434 1.306 1.00 0.00 N ATOM 341 CA GLU A 20 5.308 -2.557 1.835 1.00 0.00 C ATOM 342 C GLU A 20 5.752 -1.573 0.758 1.00 0.00 C ATOM 343 O GLU A 20 5.829 -0.371 0.999 1.00 0.00 O ATOM 344 CB GLU A 20 6.495 -3.419 2.304 1.00 0.00 C ATOM 345 CG GLU A 20 7.707 -2.666 2.840 1.00 0.00 C ATOM 346 CD GLU A 20 7.416 -1.820 4.059 1.00 0.00 C ATOM 347 OE1 GLU A 20 7.640 -0.593 4.005 1.00 0.00 O ATOM 348 OE2 GLU A 20 6.993 -2.376 5.096 1.00 0.00 O ATOM 0 H GLU A 20 4.486 -4.426 1.367 1.00 0.00 H new ATOM 0 HA GLU A 20 4.924 -1.988 2.682 1.00 0.00 H new ATOM 0 HB2 GLU A 20 6.140 -4.095 3.082 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.819 -4.038 1.468 1.00 0.00 H new ATOM 0 HG2 GLU A 20 8.488 -3.385 3.087 1.00 0.00 H new ATOM 0 HG3 GLU A 20 8.102 -2.025 2.051 1.00 0.00 H new ATOM 355 N GLU A 21 5.988 -2.093 -0.443 1.00 0.00 N ATOM 356 CA GLU A 21 6.398 -1.269 -1.579 1.00 0.00 C ATOM 357 C GLU A 21 5.358 -0.212 -1.892 1.00 0.00 C ATOM 358 O GLU A 21 5.687 0.933 -2.155 1.00 0.00 O ATOM 359 CB GLU A 21 6.584 -2.107 -2.820 1.00 0.00 C ATOM 360 CG GLU A 21 7.656 -3.162 -2.744 1.00 0.00 C ATOM 361 CD GLU A 21 7.744 -3.925 -4.029 1.00 0.00 C ATOM 362 OE1 GLU A 21 8.557 -3.557 -4.892 1.00 0.00 O ATOM 363 OE2 GLU A 21 6.954 -4.870 -4.241 1.00 0.00 O ATOM 0 H GLU A 21 5.902 -3.087 -0.657 1.00 0.00 H new ATOM 0 HA GLU A 21 7.340 -0.798 -1.298 1.00 0.00 H new ATOM 0 HB2 GLU A 21 5.637 -2.594 -3.052 1.00 0.00 H new ATOM 0 HB3 GLU A 21 6.813 -1.443 -3.653 1.00 0.00 H new ATOM 0 HG2 GLU A 21 8.617 -2.695 -2.527 1.00 0.00 H new ATOM 0 HG3 GLU A 21 7.441 -3.847 -1.923 1.00 0.00 H new ATOM 370 N CYS A 22 4.113 -0.597 -1.863 1.00 0.00 N ATOM 371 CA CYS A 22 3.061 0.323 -2.190 1.00 0.00 C ATOM 372 C CYS A 22 2.858 1.322 -1.027 1.00 0.00 C ATOM 373 O CYS A 22 2.635 2.506 -1.254 1.00 0.00 O ATOM 374 CB CYS A 22 1.777 -0.438 -2.543 1.00 0.00 C ATOM 375 SG CYS A 22 0.451 0.559 -3.340 1.00 0.00 S ATOM 0 H CYS A 22 3.803 -1.537 -1.617 1.00 0.00 H new ATOM 0 HA CYS A 22 3.338 0.901 -3.072 1.00 0.00 H new ATOM 0 HB2 CYS A 22 2.036 -1.262 -3.208 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.376 -0.879 -1.631 1.00 0.00 H new ATOM 380 N LYS A 23 3.021 0.842 0.217 1.00 0.00 N ATOM 381 CA LYS A 23 2.911 1.689 1.420 1.00 0.00 C ATOM 382 C LYS A 23 3.956 2.796 1.414 1.00 0.00 C ATOM 383 O LYS A 23 3.694 3.910 1.868 1.00 0.00 O ATOM 384 CB LYS A 23 3.057 0.870 2.720 1.00 0.00 C ATOM 385 CG LYS A 23 1.831 0.070 3.162 1.00 0.00 C ATOM 386 CD LYS A 23 2.190 -0.819 4.357 1.00 0.00 C ATOM 387 CE LYS A 23 0.974 -1.497 4.995 1.00 0.00 C ATOM 388 NZ LYS A 23 0.117 -0.563 5.760 1.00 0.00 N ATOM 0 H LYS A 23 3.231 -0.136 0.418 1.00 0.00 H new ATOM 0 HA LYS A 23 1.914 2.129 1.393 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.890 0.178 2.596 1.00 0.00 H new ATOM 0 HB3 LYS A 23 3.328 1.553 3.525 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.022 0.748 3.433 1.00 0.00 H new ATOM 0 HG3 LYS A 23 1.470 -0.544 2.337 1.00 0.00 H new ATOM 0 HD2 LYS A 23 2.895 -1.584 4.033 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.698 -0.216 5.110 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.378 -1.969 4.214 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.316 -2.291 5.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -0.565 -1.104 6.329 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 0.710 0.016 6.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -0.397 0.056 5.101 1.00 0.00 H new ATOM 402 N ARG A 24 5.130 2.483 0.908 1.00 0.00 N ATOM 403 CA ARG A 24 6.214 3.451 0.825 1.00 0.00 C ATOM 404 C ARG A 24 6.133 4.256 -0.474 1.00 0.00 C ATOM 405 O ARG A 24 6.937 5.168 -0.711 1.00 0.00 O ATOM 406 CB ARG A 24 7.580 2.761 0.958 1.00 0.00 C ATOM 407 CG ARG A 24 7.916 1.787 -0.151 1.00 0.00 C ATOM 408 CD ARG A 24 9.253 1.112 0.089 1.00 0.00 C ATOM 409 NE ARG A 24 10.374 2.061 0.040 1.00 0.00 N ATOM 410 CZ ARG A 24 11.615 1.807 0.475 1.00 0.00 C ATOM 411 NH1 ARG A 24 11.859 0.707 1.170 1.00 0.00 N ATOM 412 NH2 ARG A 24 12.592 2.683 0.254 1.00 0.00 N ATOM 0 H ARG A 24 5.363 1.559 0.544 1.00 0.00 H new ATOM 0 HA ARG A 24 6.106 4.146 1.658 1.00 0.00 H new ATOM 0 HB2 ARG A 24 8.355 3.527 0.995 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.611 2.230 1.909 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.133 1.032 -0.223 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.939 2.314 -1.105 1.00 0.00 H new ATOM 0 HD2 ARG A 24 9.239 0.619 1.061 1.00 0.00 H new ATOM 0 HD3 ARG A 24 9.405 0.335 -0.660 1.00 0.00 H new ATOM 0 HE ARG A 24 10.193 2.984 -0.356 1.00 0.00 H new ATOM 0 HH11 ARG A 24 11.102 0.054 1.374 1.00 0.00 H new ATOM 0 HH12 ARG A 24 12.804 0.512 1.502 1.00 0.00 H new ATOM 0 HH21 ARG A 24 12.396 3.549 -0.247 1.00 0.00 H new ATOM 0 HH22 ARG A 24 13.537 2.488 0.586 1.00 0.00 H new ATOM 426 N LYS A 25 5.169 3.920 -1.308 1.00 0.00 N ATOM 427 CA LYS A 25 4.970 4.627 -2.544 1.00 0.00 C ATOM 428 C LYS A 25 3.871 5.650 -2.362 1.00 0.00 C ATOM 429 O LYS A 25 4.033 6.819 -2.716 1.00 0.00 O ATOM 430 CB LYS A 25 4.631 3.660 -3.700 1.00 0.00 C ATOM 431 CG LYS A 25 4.286 4.356 -5.019 1.00 0.00 C ATOM 432 CD LYS A 25 5.436 5.214 -5.529 1.00 0.00 C ATOM 433 CE LYS A 25 5.015 6.059 -6.715 1.00 0.00 C ATOM 434 NZ LYS A 25 4.572 5.250 -7.860 1.00 0.00 N ATOM 0 H LYS A 25 4.512 3.157 -1.145 1.00 0.00 H new ATOM 0 HA LYS A 25 5.898 5.134 -2.810 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.479 2.996 -3.864 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.790 3.035 -3.401 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.033 3.607 -5.769 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.403 4.979 -4.880 1.00 0.00 H new ATOM 0 HD2 LYS A 25 5.792 5.862 -4.727 1.00 0.00 H new ATOM 0 HD3 LYS A 25 6.270 4.573 -5.815 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.207 6.726 -6.412 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.850 6.689 -7.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 4.393 5.871 -8.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.312 4.561 -8.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 3.698 4.745 -7.611 1.00 0.00 H new ATOM 448 N ALA A 26 2.774 5.209 -1.804 1.00 0.00 N ATOM 449 CA ALA A 26 1.642 6.051 -1.569 1.00 0.00 C ATOM 450 C ALA A 26 1.901 6.970 -0.391 1.00 0.00 C ATOM 451 O ALA A 26 2.273 6.519 0.701 1.00 0.00 O ATOM 452 CB ALA A 26 0.407 5.206 -1.325 1.00 0.00 C ATOM 0 H ALA A 26 2.645 4.244 -1.499 1.00 0.00 H new ATOM 0 HA ALA A 26 1.473 6.667 -2.452 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -0.449 5.856 -1.147 1.00 0.00 H new ATOM 0 HB2 ALA A 26 0.214 4.583 -2.198 1.00 0.00 H new ATOM 0 HB3 ALA A 26 0.567 4.571 -0.454 1.00 0.00 H new