USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=8 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= -0.0924 X(o=-0.092,f=0.007) USER MOD Single : A 1 HIS N :NH3+ -161:sc= -0.259 (180deg=-0.715) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -179:sc= 1.27 (180deg=1.21) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 173:sc=-0.00456 (180deg=-0.0884) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ -166:sc= 1.21 (180deg=1.04) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 173:sc=-0.00237 (180deg=-0.0705) USER MOD Single : A 25 LYS NZ :NH3+ 166:sc= -0.048 (180deg=-0.338) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 1.603 8.233 -1.181 1.00 0.00 N ATOM 2 CA HIS A 1 1.759 9.322 -0.236 1.00 0.00 C ATOM 3 C HIS A 1 0.403 9.885 0.133 1.00 0.00 C ATOM 4 O HIS A 1 0.295 10.895 0.828 1.00 0.00 O ATOM 5 CB HIS A 1 2.675 10.416 -0.804 1.00 0.00 C ATOM 6 CG HIS A 1 4.091 9.962 -1.037 1.00 0.00 C ATOM 7 ND1 HIS A 1 5.164 10.376 -0.288 1.00 0.00 N ATOM 8 CD2 HIS A 1 4.594 9.121 -1.973 1.00 0.00 C ATOM 9 CE1 HIS A 1 6.263 9.795 -0.777 1.00 0.00 C ATOM 10 NE2 HIS A 1 5.972 9.016 -1.808 1.00 0.00 N ATOM 0 H3 HIS A 1 2.465 7.651 -1.186 1.00 0.00 H new ATOM 0 HA HIS A 1 2.231 8.935 0.667 1.00 0.00 H new ATOM 0 HB2 HIS A 1 2.258 10.773 -1.746 1.00 0.00 H new ATOM 0 HB3 HIS A 1 2.683 11.263 -0.118 1.00 0.00 H new ATOM 0 HD2 HIS A 1 4.016 8.611 -2.729 1.00 0.00 H new ATOM 0 HE1 HIS A 1 7.258 9.941 -0.383 1.00 0.00 H new ATOM 0 HE2 HIS A 1 6.620 8.458 -2.363 1.00 0.00 H new ATOM 18 N ASP A 2 -0.624 9.225 -0.339 1.00 0.00 N ATOM 19 CA ASP A 2 -2.000 9.574 -0.022 1.00 0.00 C ATOM 20 C ASP A 2 -2.296 9.099 1.386 1.00 0.00 C ATOM 21 O ASP A 2 -1.659 8.164 1.856 1.00 0.00 O ATOM 22 CB ASP A 2 -2.983 8.854 -0.976 1.00 0.00 C ATOM 23 CG ASP A 2 -2.885 9.276 -2.419 1.00 0.00 C ATOM 24 OD1 ASP A 2 -1.943 8.858 -3.107 1.00 0.00 O ATOM 25 OD2 ASP A 2 -3.786 9.990 -2.909 1.00 0.00 O ATOM 0 H ASP A 2 -0.536 8.421 -0.961 1.00 0.00 H new ATOM 0 HA ASP A 2 -2.122 10.652 -0.122 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -2.807 7.780 -0.913 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -4.001 9.032 -0.628 1.00 0.00 H new ATOM 30 N PRO A 3 -3.282 9.698 2.087 1.00 0.00 N ATOM 31 CA PRO A 3 -3.700 9.220 3.428 1.00 0.00 C ATOM 32 C PRO A 3 -4.301 7.804 3.329 1.00 0.00 C ATOM 33 O PRO A 3 -4.390 7.056 4.310 1.00 0.00 O ATOM 34 CB PRO A 3 -4.779 10.233 3.848 1.00 0.00 C ATOM 35 CG PRO A 3 -5.236 10.870 2.576 1.00 0.00 C ATOM 36 CD PRO A 3 -4.037 10.901 1.676 1.00 0.00 C ATOM 0 HA PRO A 3 -2.874 9.157 4.137 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -5.605 9.739 4.360 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -4.375 10.975 4.537 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -6.048 10.301 2.124 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -5.614 11.876 2.757 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -4.321 10.860 0.624 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -3.453 11.811 1.813 1.00 0.00 H new ATOM 44 N GLU A 4 -4.643 7.452 2.103 1.00 0.00 N ATOM 45 CA GLU A 4 -5.220 6.179 1.724 1.00 0.00 C ATOM 46 C GLU A 4 -4.125 5.125 1.499 1.00 0.00 C ATOM 47 O GLU A 4 -4.435 4.013 1.129 1.00 0.00 O ATOM 48 CB GLU A 4 -5.964 6.351 0.397 1.00 0.00 C ATOM 49 CG GLU A 4 -7.052 7.405 0.394 1.00 0.00 C ATOM 50 CD GLU A 4 -8.220 7.051 1.265 1.00 0.00 C ATOM 51 OE1 GLU A 4 -8.354 7.626 2.363 1.00 0.00 O ATOM 52 OE2 GLU A 4 -9.041 6.204 0.851 1.00 0.00 O ATOM 0 H GLU A 4 -4.519 8.078 1.307 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.885 5.854 2.524 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.238 6.600 -0.377 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.408 5.394 0.122 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -6.631 8.353 0.729 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -7.401 7.555 -0.628 1.00 0.00 H new ATOM 59 N LYS A 5 -2.856 5.506 1.692 1.00 0.00 N ATOM 60 CA LYS A 5 -1.695 4.638 1.375 1.00 0.00 C ATOM 61 C LYS A 5 -1.817 3.173 1.840 1.00 0.00 C ATOM 62 O LYS A 5 -1.834 2.261 1.001 1.00 0.00 O ATOM 63 CB LYS A 5 -0.359 5.260 1.830 1.00 0.00 C ATOM 64 CG LYS A 5 -0.238 5.586 3.313 1.00 0.00 C ATOM 65 CD LYS A 5 1.151 6.109 3.622 1.00 0.00 C ATOM 66 CE LYS A 5 1.333 6.405 5.095 1.00 0.00 C ATOM 67 NZ LYS A 5 2.718 6.821 5.399 1.00 0.00 N ATOM 0 H LYS A 5 -2.597 6.417 2.070 1.00 0.00 H new ATOM 0 HA LYS A 5 -1.701 4.587 0.286 1.00 0.00 H new ATOM 0 HB2 LYS A 5 0.446 4.575 1.563 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -0.198 6.177 1.264 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -0.985 6.329 3.592 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -0.439 4.694 3.907 1.00 0.00 H new ATOM 0 HD2 LYS A 5 1.893 5.376 3.306 1.00 0.00 H new ATOM 0 HD3 LYS A 5 1.333 7.016 3.045 1.00 0.00 H new ATOM 0 HE2 LYS A 5 0.642 7.192 5.397 1.00 0.00 H new ATOM 0 HE3 LYS A 5 1.082 5.519 5.678 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 2.807 7.016 6.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 3.375 6.060 5.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 2.948 7.681 4.861 1.00 0.00 H new ATOM 81 N ARG A 6 -1.960 2.936 3.141 1.00 0.00 N ATOM 82 CA ARG A 6 -2.039 1.568 3.624 1.00 0.00 C ATOM 83 C ARG A 6 -3.313 0.945 3.140 1.00 0.00 C ATOM 84 O ARG A 6 -3.317 -0.160 2.662 1.00 0.00 O ATOM 85 CB ARG A 6 -1.980 1.466 5.157 1.00 0.00 C ATOM 86 CG ARG A 6 -2.240 0.038 5.631 1.00 0.00 C ATOM 87 CD ARG A 6 -2.397 -0.085 7.123 1.00 0.00 C ATOM 88 NE ARG A 6 -3.004 -1.381 7.447 1.00 0.00 N ATOM 89 CZ ARG A 6 -3.616 -1.689 8.584 1.00 0.00 C ATOM 90 NH1 ARG A 6 -3.539 -0.876 9.629 1.00 0.00 N ATOM 91 NH2 ARG A 6 -4.298 -2.824 8.665 1.00 0.00 N ATOM 0 H ARG A 6 -2.022 3.656 3.861 1.00 0.00 H new ATOM 0 HA ARG A 6 -1.169 1.041 3.232 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -1.002 1.795 5.508 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -2.718 2.137 5.596 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -3.142 -0.337 5.147 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -1.416 -0.598 5.307 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -1.426 0.006 7.610 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -3.020 0.725 7.502 1.00 0.00 H new ATOM 0 HE ARG A 6 -2.951 -2.110 6.735 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -3.007 -0.008 9.562 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -4.012 -1.119 10.500 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -4.347 -3.448 7.860 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -4.773 -3.073 9.533 1.00 0.00 H new ATOM 105 N LYS A 7 -4.359 1.712 3.220 1.00 0.00 N ATOM 106 CA LYS A 7 -5.700 1.307 2.868 1.00 0.00 C ATOM 107 C LYS A 7 -5.749 0.744 1.467 1.00 0.00 C ATOM 108 O LYS A 7 -6.109 -0.419 1.275 1.00 0.00 O ATOM 109 CB LYS A 7 -6.595 2.514 2.972 1.00 0.00 C ATOM 110 CG LYS A 7 -8.065 2.282 2.766 1.00 0.00 C ATOM 111 CD LYS A 7 -8.764 3.609 2.861 1.00 0.00 C ATOM 112 CE LYS A 7 -10.223 3.530 2.518 1.00 0.00 C ATOM 113 NZ LYS A 7 -10.796 4.877 2.460 1.00 0.00 N ATOM 0 H LYS A 7 -4.306 2.677 3.545 1.00 0.00 H new ATOM 0 HA LYS A 7 -6.034 0.523 3.548 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.455 2.958 3.958 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.261 3.250 2.241 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -8.246 1.825 1.793 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -8.451 1.594 3.518 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -8.655 3.999 3.873 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -8.277 4.318 2.192 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -10.353 3.029 1.559 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -10.749 2.934 3.264 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -11.810 4.814 2.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -10.671 5.347 3.379 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -10.314 5.428 1.721 1.00 0.00 H new ATOM 127 N GLU A 8 -5.337 1.547 0.517 1.00 0.00 N ATOM 128 CA GLU A 8 -5.361 1.181 -0.868 1.00 0.00 C ATOM 129 C GLU A 8 -4.397 0.037 -1.129 1.00 0.00 C ATOM 130 O GLU A 8 -4.734 -0.950 -1.810 1.00 0.00 O ATOM 131 CB GLU A 8 -4.998 2.383 -1.746 1.00 0.00 C ATOM 132 CG GLU A 8 -5.011 2.084 -3.236 1.00 0.00 C ATOM 133 CD GLU A 8 -4.633 3.273 -4.077 1.00 0.00 C ATOM 134 OE1 GLU A 8 -3.430 3.454 -4.394 1.00 0.00 O ATOM 135 OE2 GLU A 8 -5.537 4.042 -4.463 1.00 0.00 O ATOM 0 H GLU A 8 -4.972 2.483 0.691 1.00 0.00 H new ATOM 0 HA GLU A 8 -6.370 0.855 -1.120 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -5.697 3.194 -1.542 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -4.007 2.739 -1.466 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.321 1.266 -3.443 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -6.006 1.743 -3.524 1.00 0.00 H new ATOM 142 N CYS A 9 -3.235 0.113 -0.518 1.00 0.00 N ATOM 143 CA CYS A 9 -2.217 -0.872 -0.795 1.00 0.00 C ATOM 144 C CYS A 9 -2.504 -2.202 -0.132 1.00 0.00 C ATOM 145 O CYS A 9 -2.088 -3.212 -0.617 1.00 0.00 O ATOM 146 CB CYS A 9 -0.819 -0.357 -0.481 1.00 0.00 C ATOM 147 SG CYS A 9 -0.332 1.080 -1.504 1.00 0.00 S ATOM 0 H CYS A 9 -2.976 0.830 0.159 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.247 -1.054 -1.869 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.770 -0.079 0.572 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.100 -1.162 -0.632 1.00 0.00 H new ATOM 152 N GLU A 10 -3.245 -2.189 0.952 1.00 0.00 N ATOM 153 CA GLU A 10 -3.623 -3.409 1.647 1.00 0.00 C ATOM 154 C GLU A 10 -4.888 -3.976 1.017 1.00 0.00 C ATOM 155 O GLU A 10 -5.149 -5.177 1.069 1.00 0.00 O ATOM 156 CB GLU A 10 -3.825 -3.112 3.138 1.00 0.00 C ATOM 157 CG GLU A 10 -4.047 -4.322 4.021 1.00 0.00 C ATOM 158 CD GLU A 10 -4.017 -3.963 5.479 1.00 0.00 C ATOM 159 OE1 GLU A 10 -2.929 -3.894 6.065 1.00 0.00 O ATOM 160 OE2 GLU A 10 -5.070 -3.736 6.071 1.00 0.00 O ATOM 0 H GLU A 10 -3.605 -1.336 1.381 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.832 -4.153 1.556 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -2.952 -2.572 3.504 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -4.680 -2.445 3.245 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.007 -4.777 3.779 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -3.279 -5.068 3.815 1.00 0.00 H new ATOM 167 N LYS A 11 -5.665 -3.097 0.423 1.00 0.00 N ATOM 168 CA LYS A 11 -6.872 -3.471 -0.279 1.00 0.00 C ATOM 169 C LYS A 11 -6.501 -4.247 -1.535 1.00 0.00 C ATOM 170 O LYS A 11 -7.139 -5.245 -1.882 1.00 0.00 O ATOM 171 CB LYS A 11 -7.645 -2.208 -0.650 1.00 0.00 C ATOM 172 CG LYS A 11 -8.945 -2.421 -1.385 1.00 0.00 C ATOM 173 CD LYS A 11 -9.556 -1.084 -1.740 1.00 0.00 C ATOM 174 CE LYS A 11 -10.853 -1.240 -2.493 1.00 0.00 C ATOM 175 NZ LYS A 11 -11.429 0.067 -2.842 1.00 0.00 N ATOM 0 H LYS A 11 -5.475 -2.095 0.414 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.496 -4.100 0.356 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.854 -1.652 0.264 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.001 -1.579 -1.265 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -8.771 -3.004 -2.290 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -9.635 -2.994 -0.765 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.732 -0.512 -0.829 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -8.852 -0.512 -2.344 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -10.682 -1.818 -3.401 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -11.563 -1.802 -1.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -12.320 -0.073 -3.359 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -11.614 0.608 -1.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -10.760 0.592 -3.441 1.00 0.00 H new ATOM 189 N LYS A 12 -5.473 -3.785 -2.213 1.00 0.00 N ATOM 190 CA LYS A 12 -5.017 -4.446 -3.412 1.00 0.00 C ATOM 191 C LYS A 12 -3.990 -5.536 -3.092 1.00 0.00 C ATOM 192 O LYS A 12 -4.088 -6.661 -3.591 1.00 0.00 O ATOM 193 CB LYS A 12 -4.426 -3.428 -4.394 1.00 0.00 C ATOM 194 CG LYS A 12 -4.001 -4.010 -5.744 1.00 0.00 C ATOM 195 CD LYS A 12 -5.186 -4.612 -6.493 1.00 0.00 C ATOM 196 CE LYS A 12 -4.781 -5.147 -7.859 1.00 0.00 C ATOM 197 NZ LYS A 12 -3.811 -6.257 -7.766 1.00 0.00 N ATOM 0 H LYS A 12 -4.939 -2.956 -1.954 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.879 -4.924 -3.877 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -5.162 -2.643 -4.568 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.560 -2.956 -3.929 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.545 -3.228 -6.351 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.241 -4.776 -5.588 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.618 -5.419 -5.901 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.961 -3.855 -6.615 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.670 -5.489 -8.390 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.348 -4.339 -8.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -3.657 -6.664 -8.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -2.909 -5.899 -7.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -4.183 -6.991 -7.130 1.00 0.00 H new ATOM 211 N TYR A 13 -3.025 -5.218 -2.266 1.00 0.00 N ATOM 212 CA TYR A 13 -1.950 -6.136 -1.978 1.00 0.00 C ATOM 213 C TYR A 13 -2.078 -6.669 -0.568 1.00 0.00 C ATOM 214 O TYR A 13 -1.988 -5.920 0.411 1.00 0.00 O ATOM 215 CB TYR A 13 -0.579 -5.450 -2.126 1.00 0.00 C ATOM 216 CG TYR A 13 -0.356 -4.725 -3.438 1.00 0.00 C ATOM 217 CD1 TYR A 13 0.150 -5.381 -4.543 1.00 0.00 C ATOM 218 CD2 TYR A 13 -0.641 -3.374 -3.556 1.00 0.00 C ATOM 219 CE1 TYR A 13 0.365 -4.714 -5.728 1.00 0.00 C ATOM 220 CE2 TYR A 13 -0.434 -2.699 -4.736 1.00 0.00 C ATOM 221 CZ TYR A 13 0.068 -3.368 -5.819 1.00 0.00 C ATOM 222 OH TYR A 13 0.278 -2.692 -6.996 1.00 0.00 O ATOM 0 H TYR A 13 -2.961 -4.325 -1.778 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.018 -6.956 -2.693 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.458 -4.737 -1.311 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.200 -6.203 -2.009 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.381 -6.434 -4.476 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.034 -2.840 -2.703 1.00 0.00 H new ATOM 0 HE1 TYR A 13 0.764 -5.241 -6.582 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.666 -1.647 -4.808 1.00 0.00 H new ATOM 0 HH TYR A 13 0.015 -1.754 -6.886 1.00 0.00 H new ATOM 232 N THR A 14 -2.298 -7.939 -0.452 1.00 0.00 N ATOM 233 CA THR A 14 -2.331 -8.553 0.838 1.00 0.00 C ATOM 234 C THR A 14 -0.945 -9.093 1.170 1.00 0.00 C ATOM 235 O THR A 14 -0.649 -9.475 2.304 1.00 0.00 O ATOM 236 CB THR A 14 -3.422 -9.638 0.920 1.00 0.00 C ATOM 237 OG1 THR A 14 -3.313 -10.537 -0.209 1.00 0.00 O ATOM 238 CG2 THR A 14 -4.800 -8.988 0.920 1.00 0.00 C ATOM 0 H THR A 14 -2.458 -8.573 -1.235 1.00 0.00 H new ATOM 0 HA THR A 14 -2.597 -7.807 1.587 1.00 0.00 H new ATOM 0 HB THR A 14 -3.288 -10.202 1.843 1.00 0.00 H new ATOM 0 HG1 THR A 14 -4.009 -11.224 -0.148 1.00 0.00 H new ATOM 0 HG21 THR A 14 -5.567 -9.761 0.978 1.00 0.00 H new ATOM 0 HG22 THR A 14 -4.889 -8.323 1.779 1.00 0.00 H new ATOM 0 HG23 THR A 14 -4.932 -8.414 0.003 1.00 0.00 H new ATOM 246 N ASP A 15 -0.101 -9.102 0.155 1.00 0.00 N ATOM 247 CA ASP A 15 1.291 -9.475 0.292 1.00 0.00 C ATOM 248 C ASP A 15 2.018 -8.349 1.001 1.00 0.00 C ATOM 249 O ASP A 15 2.000 -7.224 0.524 1.00 0.00 O ATOM 250 CB ASP A 15 1.913 -9.700 -1.082 1.00 0.00 C ATOM 251 CG ASP A 15 3.384 -10.035 -1.014 1.00 0.00 C ATOM 252 OD1 ASP A 15 3.724 -11.236 -0.937 1.00 0.00 O ATOM 253 OD2 ASP A 15 4.221 -9.119 -1.068 1.00 0.00 O ATOM 0 H ASP A 15 -0.367 -8.848 -0.796 1.00 0.00 H new ATOM 0 HA ASP A 15 1.371 -10.399 0.864 1.00 0.00 H new ATOM 0 HB2 ASP A 15 1.384 -10.509 -1.586 1.00 0.00 H new ATOM 0 HB3 ASP A 15 1.777 -8.804 -1.688 1.00 0.00 H new ATOM 258 N PRO A 16 2.671 -8.636 2.136 1.00 0.00 N ATOM 259 CA PRO A 16 3.313 -7.614 2.971 1.00 0.00 C ATOM 260 C PRO A 16 4.435 -6.861 2.263 1.00 0.00 C ATOM 261 O PRO A 16 4.635 -5.661 2.509 1.00 0.00 O ATOM 262 CB PRO A 16 3.864 -8.405 4.158 1.00 0.00 C ATOM 263 CG PRO A 16 3.973 -9.801 3.667 1.00 0.00 C ATOM 264 CD PRO A 16 2.848 -9.983 2.699 1.00 0.00 C ATOM 0 HA PRO A 16 2.602 -6.836 3.248 1.00 0.00 H new ATOM 0 HB2 PRO A 16 4.834 -8.020 4.474 1.00 0.00 H new ATOM 0 HB3 PRO A 16 3.199 -8.340 5.019 1.00 0.00 H new ATOM 0 HG2 PRO A 16 4.935 -9.971 3.184 1.00 0.00 H new ATOM 0 HG3 PRO A 16 3.899 -10.512 4.490 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.094 -10.713 1.928 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.943 -10.335 3.194 1.00 0.00 H new ATOM 272 N LYS A 17 5.131 -7.537 1.368 1.00 0.00 N ATOM 273 CA LYS A 17 6.236 -6.932 0.667 1.00 0.00 C ATOM 274 C LYS A 17 5.693 -5.920 -0.325 1.00 0.00 C ATOM 275 O LYS A 17 6.064 -4.739 -0.286 1.00 0.00 O ATOM 276 CB LYS A 17 7.085 -8.001 -0.034 1.00 0.00 C ATOM 277 CG LYS A 17 8.313 -7.461 -0.751 1.00 0.00 C ATOM 278 CD LYS A 17 9.107 -8.579 -1.409 1.00 0.00 C ATOM 279 CE LYS A 17 10.350 -8.050 -2.113 1.00 0.00 C ATOM 280 NZ LYS A 17 10.025 -7.137 -3.230 1.00 0.00 N ATOM 0 H LYS A 17 4.946 -8.507 1.113 1.00 0.00 H new ATOM 0 HA LYS A 17 6.886 -6.421 1.377 1.00 0.00 H new ATOM 0 HB2 LYS A 17 7.405 -8.735 0.705 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.460 -8.527 -0.756 1.00 0.00 H new ATOM 0 HG2 LYS A 17 8.006 -6.737 -1.506 1.00 0.00 H new ATOM 0 HG3 LYS A 17 8.948 -6.931 -0.041 1.00 0.00 H new ATOM 0 HD2 LYS A 17 9.399 -9.310 -0.655 1.00 0.00 H new ATOM 0 HD3 LYS A 17 8.475 -9.099 -2.129 1.00 0.00 H new ATOM 0 HE2 LYS A 17 10.977 -7.526 -1.391 1.00 0.00 H new ATOM 0 HE3 LYS A 17 10.933 -8.889 -2.492 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 10.870 -6.994 -3.818 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 9.267 -7.552 -3.808 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 9.709 -6.222 -2.850 1.00 0.00 H new ATOM 294 N LYS A 18 4.763 -6.371 -1.159 1.00 0.00 N ATOM 295 CA LYS A 18 4.125 -5.509 -2.146 1.00 0.00 C ATOM 296 C LYS A 18 3.382 -4.384 -1.457 1.00 0.00 C ATOM 297 O LYS A 18 3.455 -3.240 -1.878 1.00 0.00 O ATOM 298 CB LYS A 18 3.152 -6.291 -3.020 1.00 0.00 C ATOM 299 CG LYS A 18 3.787 -7.366 -3.865 1.00 0.00 C ATOM 300 CD LYS A 18 2.746 -8.102 -4.683 1.00 0.00 C ATOM 301 CE LYS A 18 3.376 -9.214 -5.487 1.00 0.00 C ATOM 302 NZ LYS A 18 2.386 -9.924 -6.323 1.00 0.00 N ATOM 0 H LYS A 18 4.432 -7.336 -1.170 1.00 0.00 H new ATOM 0 HA LYS A 18 4.910 -5.098 -2.781 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.398 -6.749 -2.380 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.632 -5.593 -3.676 1.00 0.00 H new ATOM 0 HG2 LYS A 18 4.528 -6.921 -4.529 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.316 -8.071 -3.224 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.983 -8.514 -4.022 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.244 -7.404 -5.353 1.00 0.00 H new ATOM 0 HE2 LYS A 18 4.159 -8.802 -6.124 1.00 0.00 H new ATOM 0 HE3 LYS A 18 3.855 -9.923 -4.812 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.861 -10.679 -6.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.652 -10.340 -5.714 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.947 -9.254 -6.986 1.00 0.00 H new ATOM 316 N ARG A 19 2.694 -4.716 -0.379 1.00 0.00 N ATOM 317 CA ARG A 19 1.940 -3.749 0.393 1.00 0.00 C ATOM 318 C ARG A 19 2.833 -2.644 0.939 1.00 0.00 C ATOM 319 O ARG A 19 2.505 -1.464 0.802 1.00 0.00 O ATOM 320 CB ARG A 19 1.160 -4.436 1.518 1.00 0.00 C ATOM 321 CG ARG A 19 0.409 -3.489 2.429 1.00 0.00 C ATOM 322 CD ARG A 19 -0.529 -4.235 3.352 1.00 0.00 C ATOM 323 NE ARG A 19 0.127 -5.199 4.245 1.00 0.00 N ATOM 324 CZ ARG A 19 -0.455 -6.347 4.657 1.00 0.00 C ATOM 325 NH1 ARG A 19 -1.594 -6.760 4.098 1.00 0.00 N ATOM 326 NH2 ARG A 19 0.117 -7.092 5.591 1.00 0.00 N ATOM 0 H ARG A 19 2.643 -5.667 -0.015 1.00 0.00 H new ATOM 0 HA ARG A 19 1.222 -3.281 -0.280 1.00 0.00 H new ATOM 0 HB2 ARG A 19 0.450 -5.135 1.076 1.00 0.00 H new ATOM 0 HB3 ARG A 19 1.854 -5.024 2.118 1.00 0.00 H new ATOM 0 HG2 ARG A 19 1.119 -2.911 3.020 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -0.159 -2.778 1.828 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -1.073 -3.511 3.958 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -1.267 -4.763 2.748 1.00 0.00 H new ATOM 0 HE ARG A 19 1.071 -4.991 4.571 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -2.028 -6.209 3.357 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -2.031 -7.627 4.411 1.00 0.00 H new ATOM 0 HH21 ARG A 19 1.003 -6.800 6.004 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -0.328 -7.957 5.897 1.00 0.00 H new ATOM 340 N GLU A 20 3.974 -3.010 1.501 1.00 0.00 N ATOM 341 CA GLU A 20 4.867 -2.023 2.073 1.00 0.00 C ATOM 342 C GLU A 20 5.512 -1.188 0.983 1.00 0.00 C ATOM 343 O GLU A 20 5.622 0.041 1.113 1.00 0.00 O ATOM 344 CB GLU A 20 5.927 -2.663 2.951 1.00 0.00 C ATOM 345 CG GLU A 20 6.798 -1.650 3.663 1.00 0.00 C ATOM 346 CD GLU A 20 7.802 -2.287 4.560 1.00 0.00 C ATOM 347 OE1 GLU A 20 7.445 -2.646 5.689 1.00 0.00 O ATOM 348 OE2 GLU A 20 8.976 -2.421 4.161 1.00 0.00 O ATOM 0 H GLU A 20 4.299 -3.974 1.572 1.00 0.00 H new ATOM 0 HA GLU A 20 4.267 -1.369 2.706 1.00 0.00 H new ATOM 0 HB2 GLU A 20 5.442 -3.300 3.691 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.557 -3.308 2.339 1.00 0.00 H new ATOM 0 HG2 GLU A 20 7.314 -1.037 2.924 1.00 0.00 H new ATOM 0 HG3 GLU A 20 6.167 -0.981 4.248 1.00 0.00 H new ATOM 355 N GLU A 21 5.917 -1.842 -0.095 1.00 0.00 N ATOM 356 CA GLU A 21 6.502 -1.148 -1.228 1.00 0.00 C ATOM 357 C GLU A 21 5.508 -0.190 -1.835 1.00 0.00 C ATOM 358 O GLU A 21 5.855 0.939 -2.202 1.00 0.00 O ATOM 359 CB GLU A 21 7.007 -2.119 -2.283 1.00 0.00 C ATOM 360 CG GLU A 21 8.254 -2.886 -1.859 1.00 0.00 C ATOM 361 CD GLU A 21 8.773 -3.814 -2.929 1.00 0.00 C ATOM 362 OE1 GLU A 21 9.469 -3.344 -3.850 1.00 0.00 O ATOM 363 OE2 GLU A 21 8.521 -5.030 -2.863 1.00 0.00 O ATOM 0 H GLU A 21 5.850 -2.854 -0.207 1.00 0.00 H new ATOM 0 HA GLU A 21 7.358 -0.583 -0.857 1.00 0.00 H new ATOM 0 HB2 GLU A 21 6.216 -2.830 -2.519 1.00 0.00 H new ATOM 0 HB3 GLU A 21 7.223 -1.568 -3.198 1.00 0.00 H new ATOM 0 HG2 GLU A 21 9.037 -2.176 -1.592 1.00 0.00 H new ATOM 0 HG3 GLU A 21 8.030 -3.464 -0.963 1.00 0.00 H new ATOM 370 N CYS A 22 4.280 -0.625 -1.910 1.00 0.00 N ATOM 371 CA CYS A 22 3.216 0.183 -2.424 1.00 0.00 C ATOM 372 C CYS A 22 2.956 1.369 -1.490 1.00 0.00 C ATOM 373 O CYS A 22 2.880 2.506 -1.935 1.00 0.00 O ATOM 374 CB CYS A 22 1.943 -0.656 -2.610 1.00 0.00 C ATOM 375 SG CYS A 22 0.474 0.267 -3.188 1.00 0.00 S ATOM 0 H CYS A 22 3.991 -1.557 -1.613 1.00 0.00 H new ATOM 0 HA CYS A 22 3.510 0.570 -3.400 1.00 0.00 H new ATOM 0 HB2 CYS A 22 2.154 -1.453 -3.323 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.701 -1.134 -1.661 1.00 0.00 H new ATOM 380 N LYS A 23 2.900 1.099 -0.186 1.00 0.00 N ATOM 381 CA LYS A 23 2.617 2.119 0.837 1.00 0.00 C ATOM 382 C LYS A 23 3.759 3.155 0.914 1.00 0.00 C ATOM 383 O LYS A 23 3.615 4.233 1.484 1.00 0.00 O ATOM 384 CB LYS A 23 2.410 1.421 2.198 1.00 0.00 C ATOM 385 CG LYS A 23 1.971 2.330 3.341 1.00 0.00 C ATOM 386 CD LYS A 23 1.788 1.559 4.648 1.00 0.00 C ATOM 387 CE LYS A 23 3.100 0.983 5.194 1.00 0.00 C ATOM 388 NZ LYS A 23 4.078 2.035 5.561 1.00 0.00 N ATOM 0 H LYS A 23 3.049 0.166 0.197 1.00 0.00 H new ATOM 0 HA LYS A 23 1.709 2.659 0.568 1.00 0.00 H new ATOM 0 HB2 LYS A 23 1.664 0.636 2.074 1.00 0.00 H new ATOM 0 HB3 LYS A 23 3.342 0.933 2.482 1.00 0.00 H new ATOM 0 HG2 LYS A 23 2.713 3.116 3.484 1.00 0.00 H new ATOM 0 HG3 LYS A 23 1.034 2.820 3.075 1.00 0.00 H new ATOM 0 HD2 LYS A 23 1.350 2.221 5.395 1.00 0.00 H new ATOM 0 HD3 LYS A 23 1.080 0.746 4.487 1.00 0.00 H new ATOM 0 HE2 LYS A 23 2.886 0.370 6.070 1.00 0.00 H new ATOM 0 HE3 LYS A 23 3.543 0.326 4.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 4.896 1.599 6.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 4.396 2.529 4.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 3.629 2.716 6.206 1.00 0.00 H new ATOM 402 N ARG A 24 4.879 2.807 0.334 1.00 0.00 N ATOM 403 CA ARG A 24 6.036 3.669 0.285 1.00 0.00 C ATOM 404 C ARG A 24 5.934 4.580 -0.946 1.00 0.00 C ATOM 405 O ARG A 24 6.468 5.688 -0.971 1.00 0.00 O ATOM 406 CB ARG A 24 7.291 2.797 0.212 1.00 0.00 C ATOM 407 CG ARG A 24 8.610 3.528 0.329 1.00 0.00 C ATOM 408 CD ARG A 24 9.756 2.541 0.240 1.00 0.00 C ATOM 409 NE ARG A 24 11.060 3.169 0.432 1.00 0.00 N ATOM 410 CZ ARG A 24 12.236 2.542 0.330 1.00 0.00 C ATOM 411 NH1 ARG A 24 12.289 1.244 0.009 1.00 0.00 N ATOM 412 NH2 ARG A 24 13.356 3.217 0.521 1.00 0.00 N ATOM 0 H ARG A 24 5.017 1.906 -0.124 1.00 0.00 H new ATOM 0 HA ARG A 24 6.088 4.295 1.176 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.239 2.052 1.006 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.280 2.256 -0.734 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.696 4.271 -0.464 1.00 0.00 H new ATOM 0 HG3 ARG A 24 8.655 4.066 1.276 1.00 0.00 H new ATOM 0 HD2 ARG A 24 9.618 1.763 0.991 1.00 0.00 H new ATOM 0 HD3 ARG A 24 9.733 2.052 -0.734 1.00 0.00 H new ATOM 0 HE ARG A 24 11.075 4.163 0.662 1.00 0.00 H new ATOM 0 HH11 ARG A 24 11.427 0.725 -0.160 1.00 0.00 H new ATOM 0 HH12 ARG A 24 13.191 0.774 -0.067 1.00 0.00 H new ATOM 0 HH21 ARG A 24 13.320 4.211 0.745 1.00 0.00 H new ATOM 0 HH22 ARG A 24 14.256 2.744 0.444 1.00 0.00 H new ATOM 426 N LYS A 25 5.216 4.116 -1.938 1.00 0.00 N ATOM 427 CA LYS A 25 5.030 4.848 -3.171 1.00 0.00 C ATOM 428 C LYS A 25 3.739 5.671 -3.085 1.00 0.00 C ATOM 429 O LYS A 25 3.535 6.645 -3.823 1.00 0.00 O ATOM 430 CB LYS A 25 4.990 3.858 -4.341 1.00 0.00 C ATOM 431 CG LYS A 25 4.802 4.486 -5.707 1.00 0.00 C ATOM 432 CD LYS A 25 4.759 3.430 -6.791 1.00 0.00 C ATOM 433 CE LYS A 25 4.592 4.053 -8.168 1.00 0.00 C ATOM 434 NZ LYS A 25 5.702 4.978 -8.497 1.00 0.00 N ATOM 0 H LYS A 25 4.740 3.214 -1.915 1.00 0.00 H new ATOM 0 HA LYS A 25 5.858 5.537 -3.334 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.918 3.287 -4.345 1.00 0.00 H new ATOM 0 HB3 LYS A 25 4.180 3.149 -4.169 1.00 0.00 H new ATOM 0 HG2 LYS A 25 3.878 5.064 -5.721 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.616 5.183 -5.906 1.00 0.00 H new ATOM 0 HD2 LYS A 25 5.677 2.842 -6.765 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.935 2.743 -6.599 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.542 3.265 -8.919 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.646 4.593 -8.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.683 5.195 -9.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.594 5.858 -7.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.609 4.531 -8.256 1.00 0.00 H new ATOM 448 N ALA A 26 2.881 5.280 -2.189 1.00 0.00 N ATOM 449 CA ALA A 26 1.654 5.974 -1.953 1.00 0.00 C ATOM 450 C ALA A 26 1.856 6.998 -0.857 1.00 0.00 C ATOM 451 O ALA A 26 2.275 6.669 0.255 1.00 0.00 O ATOM 452 CB ALA A 26 0.546 4.999 -1.595 1.00 0.00 C ATOM 0 H ALA A 26 3.017 4.461 -1.596 1.00 0.00 H new ATOM 0 HA ALA A 26 1.353 6.491 -2.864 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -0.379 5.548 -1.419 1.00 0.00 H new ATOM 0 HB2 ALA A 26 0.401 4.296 -2.415 1.00 0.00 H new ATOM 0 HB3 ALA A 26 0.820 4.452 -0.693 1.00 0.00 H new TER 458 ALA A 26