USER MOD reduce.3.24.130724 H: found=0, std=0, add=148, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 148 hydrogens (7 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 THR H1 : A 1 THR N : A 14 PRO C :(NH2R) USER MOD NoAdj-H: A 1 THR H3 : A 1 THR N : A 14 PRO C :(NH2R) USER MOD NoAdj-H: A 13 DPR H : A 13 DPR N : A 12 LYS C :(H bumps) USER MOD Single : A 1 THR N :NH3+ 180:sc=-0.00589 (180deg=-0.00589) USER MOD Single : A 1 THR OG1 : rot -70:sc= 0.549 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 158:sc= -0.0186 (180deg=-0.206) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 7.697 -2.897 1.288 1.00 0.00 N ATOM 2 CA THR A 1 7.118 -3.741 0.258 1.00 0.00 C ATOM 3 C THR A 1 5.591 -3.738 0.361 1.00 0.00 C ATOM 4 O THR A 1 4.978 -4.783 0.570 1.00 0.00 O ATOM 5 CB THR A 1 7.733 -5.136 0.388 1.00 0.00 C ATOM 6 OG1 THR A 1 7.089 -5.896 -0.631 1.00 0.00 O ATOM 7 CG2 THR A 1 7.327 -5.835 1.687 1.00 0.00 C ATOM 0 H2 THR A 1 8.734 -2.910 1.205 1.00 0.00 H new ATOM 0 HA THR A 1 7.346 -3.361 -0.738 1.00 0.00 H new ATOM 0 HB THR A 1 8.819 -5.060 0.340 1.00 0.00 H new ATOM 0 HG1 THR A 1 6.150 -6.038 -0.389 1.00 0.00 H new ATOM 0 HG21 THR A 1 7.790 -6.821 1.730 1.00 0.00 H new ATOM 0 HG22 THR A 1 7.659 -5.241 2.539 1.00 0.00 H new ATOM 0 HG23 THR A 1 6.243 -5.942 1.719 1.00 0.00 H new ATOM 15 N TRP A 2 5.022 -2.551 0.210 1.00 0.00 N ATOM 16 CA TRP A 2 3.579 -2.398 0.284 1.00 0.00 C ATOM 17 C TRP A 2 2.994 -2.767 -1.080 1.00 0.00 C ATOM 18 O TRP A 2 3.731 -2.937 -2.050 1.00 0.00 O ATOM 19 CB TRP A 2 3.201 -0.985 0.736 1.00 0.00 C ATOM 20 CG TRP A 2 3.044 -0.837 2.250 1.00 0.00 C ATOM 21 CD1 TRP A 2 3.192 -1.779 3.191 1.00 0.00 C ATOM 22 CD2 TRP A 2 2.701 0.369 2.965 1.00 0.00 C ATOM 23 NE1 TRP A 2 2.970 -1.271 4.455 1.00 0.00 N ATOM 24 CE2 TRP A 2 2.662 0.077 4.313 1.00 0.00 C ATOM 25 CE3 TRP A 2 2.433 1.664 2.488 1.00 0.00 C ATOM 26 CZ2 TRP A 2 2.360 1.028 5.295 1.00 0.00 C ATOM 27 CZ3 TRP A 2 2.131 2.603 3.482 1.00 0.00 C ATOM 28 CH2 TRP A 2 2.088 2.325 4.844 1.00 0.00 C ATOM 0 H TRP A 2 5.534 -1.686 0.037 1.00 0.00 H new ATOM 0 HA TRP A 2 3.157 -3.066 1.035 1.00 0.00 H new ATOM 0 HB2 TRP A 2 3.964 -0.288 0.390 1.00 0.00 H new ATOM 0 HB3 TRP A 2 2.266 -0.699 0.254 1.00 0.00 H new ATOM 0 HD1 TRP A 2 3.452 -2.807 2.986 1.00 0.00 H new ATOM 0 HE1 TRP A 2 3.022 -1.789 5.332 1.00 0.00 H new ATOM 0 HE3 TRP A 2 2.458 1.915 1.438 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 2.338 0.774 6.345 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 1.916 3.614 3.169 1.00 0.00 H new ATOM 0 HH2 TRP A 2 1.846 3.106 5.550 1.00 0.00 H new ATOM 39 N LEU A 3 1.674 -2.880 -1.111 1.00 0.00 N ATOM 40 CA LEU A 3 0.981 -3.224 -2.340 1.00 0.00 C ATOM 41 C LEU A 3 -0.250 -2.331 -2.496 1.00 0.00 C ATOM 42 O LEU A 3 -1.228 -2.719 -3.133 1.00 0.00 O ATOM 43 CB LEU A 3 0.663 -4.721 -2.373 1.00 0.00 C ATOM 44 CG LEU A 3 0.672 -5.379 -3.755 1.00 0.00 C ATOM 45 CD1 LEU A 3 2.086 -5.413 -4.337 1.00 0.00 C ATOM 46 CD2 LEU A 3 0.039 -6.770 -3.704 1.00 0.00 C ATOM 0 H LEU A 3 1.066 -2.739 -0.304 1.00 0.00 H new ATOM 0 HA LEU A 3 1.620 -3.037 -3.203 1.00 0.00 H new ATOM 0 HB2 LEU A 3 1.384 -5.239 -1.741 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.320 -4.873 -1.926 1.00 0.00 H new ATOM 0 HG LEU A 3 0.063 -4.773 -4.426 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.064 -5.885 -5.319 1.00 0.00 H new ATOM 0 HD12 LEU A 3 2.465 -4.395 -4.432 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.738 -5.982 -3.675 1.00 0.00 H new ATOM 0 HD21 LEU A 3 0.058 -7.215 -4.699 1.00 0.00 H new ATOM 0 HD22 LEU A 3 0.600 -7.400 -3.014 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -0.993 -6.688 -3.363 1.00 0.00 H new ATOM 58 N LYS A 4 -0.163 -1.148 -1.903 1.00 0.00 N ATOM 59 CA LYS A 4 -1.258 -0.196 -1.967 1.00 0.00 C ATOM 60 C LYS A 4 -2.586 -0.941 -1.822 1.00 0.00 C ATOM 61 O LYS A 4 -3.396 -0.959 -2.747 1.00 0.00 O ATOM 62 CB LYS A 4 -1.161 0.646 -3.241 1.00 0.00 C ATOM 63 CG LYS A 4 -1.102 -0.244 -4.483 1.00 0.00 C ATOM 64 CD LYS A 4 -1.227 0.588 -5.762 1.00 0.00 C ATOM 65 CE LYS A 4 -1.982 -0.182 -6.846 1.00 0.00 C ATOM 66 NZ LYS A 4 -1.991 0.583 -8.114 1.00 0.00 N ATOM 0 H LYS A 4 0.650 -0.828 -1.376 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.197 0.511 -1.139 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -2.021 1.312 -3.307 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.272 1.276 -3.198 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -0.162 -0.796 -4.495 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -1.904 -0.981 -4.445 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -1.748 1.520 -5.544 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -0.234 0.855 -6.125 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -1.513 -1.153 -7.004 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -3.005 -0.371 -6.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -2.508 0.046 -8.840 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -2.458 1.500 -7.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -1.013 0.741 -8.431 1.00 0.00 H new ATOM 80 N LYS A 5 -2.768 -1.538 -0.653 1.00 0.00 N ATOM 81 CA LYS A 5 -3.984 -2.283 -0.375 1.00 0.00 C ATOM 82 C LYS A 5 -5.113 -1.304 -0.048 1.00 0.00 C ATOM 83 O LYS A 5 -5.312 -0.320 -0.759 1.00 0.00 O ATOM 84 CB LYS A 5 -3.736 -3.324 0.719 1.00 0.00 C ATOM 85 CG LYS A 5 -4.771 -4.449 0.650 1.00 0.00 C ATOM 86 CD LYS A 5 -4.474 -5.396 -0.516 1.00 0.00 C ATOM 87 CE LYS A 5 -5.160 -6.748 -0.311 1.00 0.00 C ATOM 88 NZ LYS A 5 -6.272 -6.916 -1.273 1.00 0.00 N ATOM 0 H LYS A 5 -2.094 -1.521 0.112 1.00 0.00 H new ATOM 0 HA LYS A 5 -4.295 -2.847 -1.254 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -2.734 -3.739 0.610 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -3.778 -2.846 1.698 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -4.770 -5.007 1.586 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -5.768 -4.024 0.534 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -4.816 -4.948 -1.449 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -3.397 -5.540 -0.607 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -4.436 -7.553 -0.439 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -5.539 -6.819 0.708 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -6.727 -7.839 -1.120 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -6.970 -6.158 -1.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -5.901 -6.869 -2.244 1.00 0.00 H new ATOM 102 N ARG A 6 -5.824 -1.607 1.029 1.00 0.00 N ATOM 103 CA ARG A 6 -6.928 -0.767 1.458 1.00 0.00 C ATOM 104 C ARG A 6 -6.429 0.313 2.421 1.00 0.00 C ATOM 105 O ARG A 6 -5.964 0.005 3.517 1.00 0.00 O ATOM 106 CB ARG A 6 -8.014 -1.594 2.148 1.00 0.00 C ATOM 107 CG ARG A 6 -9.200 -0.716 2.551 1.00 0.00 C ATOM 108 CD ARG A 6 -9.884 -1.258 3.808 1.00 0.00 C ATOM 109 NE ARG A 6 -9.463 -0.475 4.991 1.00 0.00 N ATOM 110 CZ ARG A 6 -9.870 -0.729 6.243 1.00 0.00 C ATOM 111 NH1 ARG A 6 -10.709 -1.745 6.481 1.00 0.00 N ATOM 112 NH2 ARG A 6 -9.437 0.034 7.256 1.00 0.00 N ATOM 0 H ARG A 6 -5.656 -2.423 1.617 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.354 -0.299 0.570 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -8.353 -2.385 1.479 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -7.600 -2.080 3.032 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.858 0.303 2.730 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -9.918 -0.672 1.733 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -10.967 -1.206 3.694 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -9.628 -2.308 3.947 1.00 0.00 H new ATOM 0 HE ARG A 6 -8.824 0.306 4.845 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -11.038 -2.326 5.710 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -11.019 -1.938 7.433 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -8.798 0.808 7.075 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -9.747 -0.159 8.208 1.00 0.00 H new ATOM 126 N ARG A 7 -6.544 1.556 1.976 1.00 0.00 N ATOM 127 CA ARG A 7 -6.111 2.683 2.784 1.00 0.00 C ATOM 128 C ARG A 7 -4.612 2.925 2.596 1.00 0.00 C ATOM 129 O ARG A 7 -4.109 4.000 2.918 1.00 0.00 O ATOM 130 CB ARG A 7 -6.400 2.440 4.267 1.00 0.00 C ATOM 131 CG ARG A 7 -6.981 3.695 4.924 1.00 0.00 C ATOM 132 CD ARG A 7 -6.055 4.896 4.728 1.00 0.00 C ATOM 133 NE ARG A 7 -6.639 6.095 5.371 1.00 0.00 N ATOM 134 CZ ARG A 7 -6.484 6.404 6.665 1.00 0.00 C ATOM 135 NH1 ARG A 7 -5.764 5.603 7.463 1.00 0.00 N ATOM 136 NH2 ARG A 7 -7.050 7.512 7.161 1.00 0.00 N ATOM 0 H ARG A 7 -6.931 1.807 1.066 1.00 0.00 H new ATOM 0 HA ARG A 7 -6.668 3.561 2.456 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -7.100 1.611 4.374 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -5.482 2.149 4.778 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -7.960 3.913 4.497 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -7.130 3.516 5.989 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -5.075 4.684 5.156 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.905 5.080 3.664 1.00 0.00 H new ATOM 0 HE ARG A 7 -7.194 6.725 4.792 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.335 4.759 7.085 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -5.646 5.838 8.449 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -7.599 8.120 6.553 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -6.932 7.748 8.146 1.00 0.00 H new ATOM 150 N TRP A 8 -3.941 1.908 2.077 1.00 0.00 N ATOM 151 CA TRP A 8 -2.509 1.998 1.842 1.00 0.00 C ATOM 152 C TRP A 8 -2.295 2.460 0.399 1.00 0.00 C ATOM 153 O TRP A 8 -2.801 1.843 -0.536 1.00 0.00 O ATOM 154 CB TRP A 8 -1.820 0.668 2.153 1.00 0.00 C ATOM 155 CG TRP A 8 -1.460 0.484 3.629 1.00 0.00 C ATOM 156 CD1 TRP A 8 -0.635 1.231 4.376 1.00 0.00 C ATOM 157 CD2 TRP A 8 -1.949 -0.547 4.511 1.00 0.00 C ATOM 158 NE1 TRP A 8 -0.558 0.758 5.670 1.00 0.00 N ATOM 159 CE2 TRP A 8 -1.383 -0.358 5.754 1.00 0.00 C ATOM 160 CE3 TRP A 8 -2.842 -1.605 4.266 1.00 0.00 C ATOM 161 CZ2 TRP A 8 -1.645 -1.188 6.851 1.00 0.00 C ATOM 162 CZ3 TRP A 8 -3.093 -2.426 5.372 1.00 0.00 C ATOM 163 CH2 TRP A 8 -2.532 -2.249 6.631 1.00 0.00 C ATOM 0 H TRP A 8 -4.362 1.017 1.812 1.00 0.00 H new ATOM 0 HA TRP A 8 -2.052 2.727 2.511 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -2.473 -0.149 1.844 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -0.911 0.593 1.556 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -0.098 2.094 4.011 1.00 0.00 H new ATOM 0 HE1 TRP A 8 0.001 1.154 6.426 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -3.298 -1.771 3.301 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -1.188 -1.019 7.815 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -3.771 -3.256 5.237 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -2.779 -2.926 7.435 1.00 0.00 H new ATOM 174 N LYS A 9 -1.544 3.543 0.265 1.00 0.00 N ATOM 175 CA LYS A 9 -1.255 4.095 -1.048 1.00 0.00 C ATOM 176 C LYS A 9 -0.142 3.279 -1.707 1.00 0.00 C ATOM 177 O LYS A 9 0.182 2.183 -1.251 1.00 0.00 O ATOM 178 CB LYS A 9 -0.943 5.589 -0.944 1.00 0.00 C ATOM 179 CG LYS A 9 0.563 5.826 -0.808 1.00 0.00 C ATOM 180 CD LYS A 9 0.850 6.984 0.151 1.00 0.00 C ATOM 181 CE LYS A 9 1.036 8.295 -0.614 1.00 0.00 C ATOM 182 NZ LYS A 9 1.424 9.384 0.311 1.00 0.00 N ATOM 0 H LYS A 9 -1.127 4.053 1.044 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.130 4.019 -1.693 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.318 6.105 -1.828 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.461 6.013 -0.084 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.046 4.919 -0.444 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.991 6.045 -1.787 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.028 7.086 0.860 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.747 6.767 0.731 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.801 8.171 -1.380 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.111 8.558 -1.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 1.546 10.267 -0.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.680 9.513 1.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 2.318 9.138 0.781 1.00 0.00 H new ATOM 196 N LYS A 10 0.412 3.843 -2.769 1.00 0.00 N ATOM 197 CA LYS A 10 1.483 3.181 -3.497 1.00 0.00 C ATOM 198 C LYS A 10 2.384 2.441 -2.505 1.00 0.00 C ATOM 199 O LYS A 10 2.605 2.913 -1.391 1.00 0.00 O ATOM 200 CB LYS A 10 2.230 4.182 -4.379 1.00 0.00 C ATOM 201 CG LYS A 10 3.363 3.497 -5.146 1.00 0.00 C ATOM 202 CD LYS A 10 3.585 4.161 -6.506 1.00 0.00 C ATOM 203 CE LYS A 10 5.054 4.538 -6.700 1.00 0.00 C ATOM 204 NZ LYS A 10 5.537 4.078 -8.022 1.00 0.00 N ATOM 0 H LYS A 10 0.140 4.752 -3.144 1.00 0.00 H new ATOM 0 HA LYS A 10 1.077 2.434 -4.179 1.00 0.00 H new ATOM 0 HB2 LYS A 10 1.536 4.642 -5.082 1.00 0.00 H new ATOM 0 HB3 LYS A 10 2.636 4.984 -3.762 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.282 3.542 -4.561 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.126 2.442 -5.287 1.00 0.00 H new ATOM 0 HD2 LYS A 10 3.272 3.484 -7.301 1.00 0.00 H new ATOM 0 HD3 LYS A 10 2.964 5.053 -6.585 1.00 0.00 H new ATOM 0 HE2 LYS A 10 5.172 5.619 -6.619 1.00 0.00 H new ATOM 0 HE3 LYS A 10 5.658 4.091 -5.910 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.536 4.342 -8.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 5.442 3.044 -8.086 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 4.972 4.524 -8.773 1.00 0.00 H new ATOM 218 N ALA A 11 2.879 1.294 -2.947 1.00 0.00 N ATOM 219 CA ALA A 11 3.751 0.485 -2.113 1.00 0.00 C ATOM 220 C ALA A 11 4.746 1.395 -1.390 1.00 0.00 C ATOM 221 O ALA A 11 4.546 1.737 -0.225 1.00 0.00 O ATOM 222 CB ALA A 11 4.447 -0.571 -2.975 1.00 0.00 C ATOM 0 H ALA A 11 2.693 0.906 -3.872 1.00 0.00 H new ATOM 0 HA ALA A 11 3.174 -0.043 -1.353 1.00 0.00 H new ATOM 0 HB1 ALA A 11 5.101 -1.178 -2.349 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.698 -1.210 -3.443 1.00 0.00 H new ATOM 0 HB3 ALA A 11 5.038 -0.079 -3.747 1.00 0.00 H new ATOM 228 N LYS A 12 5.797 1.761 -2.110 1.00 0.00 N ATOM 229 CA LYS A 12 6.823 2.624 -1.551 1.00 0.00 C ATOM 230 C LYS A 12 7.467 1.930 -0.349 1.00 0.00 C ATOM 231 O LYS A 12 6.881 1.121 0.369 1.00 0.00 O ATOM 232 CB LYS A 12 6.245 4.003 -1.227 1.00 0.00 C ATOM 233 CG LYS A 12 6.540 4.998 -2.352 1.00 0.00 C ATOM 234 CD LYS A 12 5.262 5.709 -2.803 1.00 0.00 C ATOM 235 CE LYS A 12 5.166 7.108 -2.189 1.00 0.00 C ATOM 236 NZ LYS A 12 6.173 8.009 -2.793 1.00 0.00 N ATOM 0 H LYS A 12 5.960 1.475 -3.076 1.00 0.00 H new ATOM 0 HA LYS A 12 7.613 2.798 -2.281 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.168 3.924 -1.079 1.00 0.00 H new ATOM 0 HB3 LYS A 12 6.669 4.369 -0.292 1.00 0.00 H new ATOM 0 HG2 LYS A 12 7.269 5.733 -2.010 1.00 0.00 H new ATOM 0 HG3 LYS A 12 6.987 4.475 -3.197 1.00 0.00 H new ATOM 0 HD2 LYS A 12 5.248 5.784 -3.890 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.392 5.120 -2.512 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.166 7.513 -2.346 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.321 7.050 -1.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.875 8.997 -2.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 7.093 7.862 -2.330 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 6.260 7.802 -3.808 1.00 0.00 H new HETATM 250 N DPR A 13 8.764 2.271 -0.117 1.00 0.00 N HETATM 251 CA DPR A 13 9.500 1.826 1.105 1.00 0.00 C HETATM 252 CB DPR A 13 10.791 2.663 0.970 1.00 0.00 C HETATM 253 CG DPR A 13 11.029 2.786 -0.537 1.00 0.00 C HETATM 254 CD DPR A 13 9.625 2.925 -1.126 1.00 0.00 C HETATM 255 C DPR A 13 9.713 0.274 1.230 1.00 0.00 C HETATM 256 O DPR A 13 10.423 -0.353 0.441 1.00 0.00 O HETATM 0 HG3 DPR A 13 11.648 3.651 -0.773 1.00 0.00 H new HETATM 0 HG2 DPR A 13 11.542 1.909 -0.932 1.00 0.00 H new HETATM 0 HD3 DPR A 13 9.547 2.437 -2.098 1.00 0.00 H new HETATM 0 HD2 DPR A 13 9.352 3.970 -1.271 1.00 0.00 H new HETATM 0 HB3 DPR A 13 10.676 3.643 1.432 1.00 0.00 H new HETATM 0 HB2 DPR A 13 11.631 2.175 1.464 1.00 0.00 H new HETATM 0 HA DPR A 13 8.960 1.993 2.037 1.00 0.00 H new ATOM 264 N PRO A 14 9.102 -0.334 2.266 1.00 0.00 N ATOM 265 CA PRO A 14 9.368 -1.755 2.613 1.00 0.00 C ATOM 266 C PRO A 14 9.024 -2.842 1.537 1.00 0.00 C ATOM 267 O PRO A 14 9.857 -3.207 0.714 1.00 0.00 O ATOM 268 CB PRO A 14 8.583 -1.881 3.938 1.00 0.00 C ATOM 269 CG PRO A 14 7.465 -0.832 3.865 1.00 0.00 C ATOM 270 CD PRO A 14 8.087 0.336 3.096 1.00 0.00 C ATOM 0 HA PRO A 14 10.435 -1.968 2.686 1.00 0.00 H new ATOM 0 HB2 PRO A 14 8.171 -2.883 4.054 1.00 0.00 H new ATOM 0 HB3 PRO A 14 9.232 -1.701 4.795 1.00 0.00 H new ATOM 0 HG2 PRO A 14 6.587 -1.223 3.351 1.00 0.00 H new ATOM 0 HG3 PRO A 14 7.142 -0.526 4.860 1.00 0.00 H new ATOM 0 HD2 PRO A 14 7.349 0.861 2.490 1.00 0.00 H new ATOM 0 HD3 PRO A 14 8.532 1.072 3.766 1.00 0.00 H new TER 278 PRO A 14