USER MOD reduce.3.24.130724 H: found=0, std=0, add=136, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 138 hydrogens (45 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 5 ALY H2 : A 5 ALY N : A 4 ILE C :(H bumps) USER MOD NoAdj-H: A 5 ALY H : A 5 ALY N : A 4 ILE C :(H bumps) USER MOD NoAdj-H: A 7 ALY H2 : A 7 ALY N : A 6 GLY C :(H bumps) USER MOD NoAdj-H: A 7 ALY H : A 7 ALY N : A 6 GLY C :(H bumps) USER MOD NoAdj-H: A 12 ALY H2 : A 12 ALY N : A 11 THR C :(H bumps) USER MOD NoAdj-H: A 12 ALY H : A 12 ALY N : A 11 THR C :(H bumps) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 CYS SG : rot 150:sc= -32! USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 1.591 0.985 -2.200 1.00 42.20 C HETATM 2 O ACE A 0 0.388 0.948 -2.458 1.00 12.32 O HETATM 3 CH3 ACE A 0 2.189 0.045 -1.172 1.00 12.45 C HETATM 0 H1 ACE A 0 2.951 -0.574 -1.645 1.00 12.45 H new HETATM 0 H2 ACE A 0 2.641 0.625 -0.367 1.00 12.45 H new HETATM 0 H3 ACE A 0 1.406 -0.593 -0.763 1.00 12.45 H new ATOM 6 N TRP A 1 2.432 1.830 -2.786 1.00 30.03 N ATOM 7 CA TRP A 1 1.978 2.784 -3.791 1.00 73.11 C ATOM 8 C TRP A 1 2.053 2.181 -5.189 1.00 52.10 C ATOM 9 O TRP A 1 2.276 0.981 -5.347 1.00 21.51 O ATOM 10 CB TRP A 1 2.819 4.061 -3.727 1.00 0.05 C ATOM 11 CG TRP A 1 3.052 4.549 -2.329 1.00 43.43 C ATOM 12 CD1 TRP A 1 2.109 4.749 -1.362 1.00 51.24 C ATOM 13 CD2 TRP A 1 4.311 4.900 -1.744 1.00 20.13 C ATOM 14 NE1 TRP A 1 2.706 5.203 -0.211 1.00 21.13 N ATOM 15 CE2 TRP A 1 4.055 5.303 -0.418 1.00 44.20 C ATOM 16 CE3 TRP A 1 5.628 4.911 -2.209 1.00 55.03 C ATOM 17 CZ2 TRP A 1 5.070 5.714 0.443 1.00 24.45 C ATOM 18 CZ3 TRP A 1 6.634 5.318 -1.353 1.00 51.41 C ATOM 19 CH2 TRP A 1 6.350 5.715 -0.039 1.00 34.22 C ATOM 0 H TRP A 1 3.431 1.874 -2.583 1.00 30.03 H new ATOM 0 HA TRP A 1 0.938 3.030 -3.578 1.00 73.11 H new ATOM 0 HB2 TRP A 1 3.781 3.878 -4.206 1.00 0.05 H new ATOM 0 HB3 TRP A 1 2.322 4.844 -4.299 1.00 0.05 H new ATOM 0 HD1 TRP A 1 1.050 4.576 -1.484 1.00 51.24 H new ATOM 0 HE1 TRP A 1 2.222 5.429 0.658 1.00 21.13 H new ATOM 0 HE3 TRP A 1 5.856 4.607 -3.220 1.00 55.03 H new ATOM 0 HZ2 TRP A 1 4.854 6.021 1.456 1.00 24.45 H new ATOM 0 HZ3 TRP A 1 7.656 5.330 -1.702 1.00 51.41 H new ATOM 0 HH2 TRP A 1 7.158 6.028 0.606 1.00 34.22 H new ATOM 30 N LYS A 2 1.866 3.020 -6.202 1.00 24.10 N ATOM 31 CA LYS A 2 1.913 2.570 -7.588 1.00 50.50 C ATOM 32 C LYS A 2 3.283 2.846 -8.203 1.00 32.35 C ATOM 33 O LYS A 2 3.956 3.810 -7.837 1.00 54.50 O ATOM 34 CB LYS A 2 0.824 3.264 -8.409 1.00 32.41 C ATOM 35 CG LYS A 2 0.740 2.774 -9.844 1.00 4.13 C ATOM 36 CD LYS A 2 -0.689 2.428 -10.231 1.00 41.14 C ATOM 37 CE LYS A 2 -0.729 1.392 -11.344 1.00 52.24 C ATOM 38 NZ LYS A 2 -1.700 1.761 -12.410 1.00 64.30 N1+ ATOM 0 H LYS A 2 1.680 4.017 -6.089 1.00 24.10 H new ATOM 0 HA LYS A 2 1.738 1.494 -7.601 1.00 50.50 H new ATOM 0 HB2 LYS A 2 -0.140 3.109 -7.924 1.00 32.41 H new ATOM 0 HB3 LYS A 2 1.011 4.338 -8.411 1.00 32.41 H new ATOM 0 HG2 LYS A 2 1.124 3.542 -10.515 1.00 4.13 H new ATOM 0 HG3 LYS A 2 1.374 1.896 -9.968 1.00 4.13 H new ATOM 0 HD2 LYS A 2 -1.221 2.048 -9.359 1.00 41.14 H new ATOM 0 HD3 LYS A 2 -1.209 3.330 -10.553 1.00 41.14 H new ATOM 0 HE2 LYS A 2 0.265 1.287 -11.779 1.00 52.24 H new ATOM 0 HE3 LYS A 2 -0.999 0.422 -10.927 1.00 52.24 H new ATOM 0 HZ1 LYS A 2 -1.698 1.030 -13.150 1.00 64.30 H new ATOM 0 HZ2 LYS A 2 -2.653 1.836 -12.001 1.00 64.30 H new ATOM 0 HZ3 LYS A 2 -1.429 2.675 -12.825 1.00 64.30 H new ATOM 52 N THR A 3 3.688 1.995 -9.139 1.00 41.33 N ATOM 53 CA THR A 3 4.975 2.146 -9.804 1.00 30.24 C ATOM 54 C THR A 3 4.821 2.091 -11.320 1.00 65.04 C ATOM 55 O THR A 3 4.306 1.114 -11.865 1.00 55.11 O ATOM 56 CB THR A 3 5.970 1.058 -9.360 1.00 4.10 C ATOM 57 OG1 THR A 3 5.989 0.966 -7.931 1.00 12.45 O ATOM 58 CG2 THR A 3 7.370 1.361 -9.873 1.00 64.14 C ATOM 0 H THR A 3 3.142 1.193 -9.454 1.00 41.33 H new ATOM 0 HA THR A 3 5.365 3.122 -9.516 1.00 30.24 H new ATOM 0 HB THR A 3 5.645 0.106 -9.781 1.00 4.10 H new ATOM 0 HG1 THR A 3 6.623 0.271 -7.656 1.00 12.45 H new ATOM 0 HG21 THR A 3 8.055 0.578 -9.546 1.00 64.14 H new ATOM 0 HG22 THR A 3 7.358 1.401 -10.962 1.00 64.14 H new ATOM 0 HG23 THR A 3 7.702 2.321 -9.479 1.00 64.14 H new ATOM 66 N ILE A 4 5.272 3.142 -11.996 1.00 32.41 N ATOM 67 CA ILE A 4 5.185 3.210 -13.450 1.00 71.33 C ATOM 68 C ILE A 4 6.385 3.944 -14.038 1.00 71.42 C ATOM 69 O ILE A 4 6.700 5.064 -13.635 1.00 52.21 O ATOM 70 CB ILE A 4 3.893 3.915 -13.904 1.00 74.15 C ATOM 71 CG1 ILE A 4 2.679 3.302 -13.202 1.00 62.12 C ATOM 72 CG2 ILE A 4 3.742 3.821 -15.415 1.00 30.41 C ATOM 73 CD1 ILE A 4 1.377 3.998 -13.532 1.00 11.41 C ATOM 0 H ILE A 4 5.701 3.958 -11.560 1.00 32.41 H new ATOM 0 HA ILE A 4 5.176 2.183 -13.815 1.00 71.33 H new ATOM 0 HB ILE A 4 3.954 4.968 -13.630 1.00 74.15 H new ATOM 0 HG12 ILE A 4 2.601 2.251 -13.480 1.00 62.12 H new ATOM 0 HG13 ILE A 4 2.837 3.336 -12.124 1.00 62.12 H new ATOM 0 HG21 ILE A 4 2.824 4.324 -15.721 1.00 30.41 H new ATOM 0 HG22 ILE A 4 4.595 4.299 -15.896 1.00 30.41 H new ATOM 0 HG23 ILE A 4 3.698 2.773 -15.712 1.00 30.41 H new ATOM 0 HD11 ILE A 4 0.559 3.511 -13.000 1.00 11.41 H new ATOM 0 HD12 ILE A 4 1.436 5.043 -13.229 1.00 11.41 H new ATOM 0 HD13 ILE A 4 1.196 3.942 -14.605 1.00 11.41 H new HETATM 85 OH ALY A 5 5.699 8.325 -14.031 1.00 71.41 O HETATM 86 CH ALY A 5 4.927 8.718 -14.970 1.00 73.10 C HETATM 87 CH3 ALY A 5 3.773 9.671 -14.780 1.00 54.04 C HETATM 88 NZ ALY A 5 5.134 8.262 -16.252 1.00 74.31 N HETATM 89 CE ALY A 5 5.078 6.807 -16.558 1.00 73.32 C HETATM 90 CD ALY A 5 6.066 6.417 -17.648 1.00 4.00 C HETATM 91 CG ALY A 5 6.710 5.069 -17.356 1.00 51.03 C HETATM 92 CB ALY A 5 7.835 5.203 -16.340 1.00 4.03 C HETATM 93 CA ALY A 5 8.215 3.896 -15.643 1.00 22.15 C HETATM 94 N ALY A 5 7.051 3.305 -14.995 1.00 52.44 N HETATM 95 C ALY A 5 9.336 4.143 -14.641 1.00 64.41 C HETATM 96 O ALY A 5 10.072 5.123 -14.746 1.00 22.13 O HETATM 0 HH33 ALY A 5 3.060 9.243 -14.075 1.00 54.04 H new HETATM 0 HH32 ALY A 5 4.144 10.619 -14.391 1.00 54.04 H new HETATM 0 HH31 ALY A 5 3.280 9.840 -15.737 1.00 54.04 H new HETATM 0 HZ ALY A 5 5.328 8.928 -17.000 1.00 74.31 H new HETATM 0 HG3 ALY A 5 7.100 4.642 -18.280 1.00 51.03 H new HETATM 0 HG2 ALY A 5 5.957 4.378 -16.979 1.00 51.03 H new HETATM 0 HE3 ALY A 5 4.068 6.541 -16.871 1.00 73.32 H new HETATM 0 HE2 ALY A 5 5.292 6.237 -15.654 1.00 73.32 H new HETATM 0 HD3 ALY A 5 6.839 7.181 -17.731 1.00 4.00 H new HETATM 0 HD2 ALY A 5 5.553 6.377 -18.609 1.00 4.00 H new HETATM 0 HCA ALY A 5 8.575 3.189 -16.390 1.00 22.15 H new HETATM 0 HB3 ALY A 5 7.541 5.932 -15.584 1.00 4.03 H new HETATM 0 HB2 ALY A 5 8.716 5.602 -16.842 1.00 4.03 H new ATOM 111 N GLY A 6 9.461 3.246 -13.668 1.00 64.00 N ATOM 112 CA GLY A 6 10.496 3.384 -12.659 1.00 32.22 C ATOM 113 C GLY A 6 10.488 4.750 -12.005 1.00 52.31 C ATOM 114 O GLY A 6 11.509 5.439 -11.974 1.00 62.33 O ATOM 0 H GLY A 6 8.864 2.426 -13.560 1.00 64.00 H new ATOM 0 HA2 GLY A 6 10.359 2.618 -11.896 1.00 32.22 H new ATOM 0 HA3 GLY A 6 11.470 3.209 -13.116 1.00 32.22 H new HETATM 118 OH ALY A 7 10.952 7.705 -16.855 1.00 24.43 O HETATM 119 CH ALY A 7 11.283 8.919 -16.643 1.00 45.23 C HETATM 120 CH3 ALY A 7 11.806 9.856 -17.705 1.00 32.54 C HETATM 121 NZ ALY A 7 11.169 9.442 -15.375 1.00 71.34 N HETATM 122 CE ALY A 7 10.097 8.973 -14.455 1.00 32.52 C HETATM 123 CD ALY A 7 10.665 8.423 -13.155 1.00 55.42 C HETATM 124 CG ALY A 7 9.715 8.663 -11.991 1.00 5.32 C HETATM 125 CB ALY A 7 8.742 7.503 -11.824 1.00 23.04 C HETATM 126 CA ALY A 7 9.193 6.440 -10.822 1.00 23.31 C HETATM 127 N ALY A 7 9.333 5.146 -11.479 1.00 32.41 N HETATM 128 C ALY A 7 8.212 6.364 -9.660 1.00 65.54 C HETATM 129 O ALY A 7 7.238 5.610 -9.702 1.00 20.35 O HETATM 0 HH33 ALY A 7 12.724 9.449 -18.129 1.00 32.54 H new HETATM 0 HH32 ALY A 7 11.060 9.966 -18.492 1.00 32.54 H new HETATM 0 HH31 ALY A 7 12.012 10.830 -17.261 1.00 32.54 H new HETATM 0 HZ ALY A 7 11.825 10.158 -15.063 1.00 71.34 H new HETATM 0 HG3 ALY A 7 9.159 9.586 -12.156 1.00 5.32 H new HETATM 0 HG2 ALY A 7 10.287 8.796 -11.073 1.00 5.32 H new HETATM 0 HE3 ALY A 7 9.507 8.201 -14.949 1.00 32.52 H new HETATM 0 HE2 ALY A 7 9.421 9.799 -14.235 1.00 32.52 H new HETATM 0 HD3 ALY A 7 11.625 8.895 -12.947 1.00 55.42 H new HETATM 0 HD2 ALY A 7 10.851 7.354 -13.261 1.00 55.42 H new HETATM 0 HCA ALY A 7 10.169 6.720 -10.425 1.00 23.31 H new HETATM 0 HB3 ALY A 7 8.590 7.029 -12.794 1.00 23.04 H new HETATM 0 HB2 ALY A 7 7.776 7.897 -11.507 1.00 23.04 H new ATOM 144 N THR A 8 8.472 7.150 -8.620 1.00 22.11 N ATOM 145 CA THR A 8 7.612 7.173 -7.444 1.00 25.22 C ATOM 146 C THR A 8 6.792 8.456 -7.386 1.00 43.01 C ATOM 147 O THR A 8 6.854 9.284 -8.296 1.00 74.23 O ATOM 148 CB THR A 8 8.431 7.041 -6.146 1.00 3.42 C ATOM 149 OG1 THR A 8 9.795 6.735 -6.457 1.00 13.10 O ATOM 150 CG2 THR A 8 7.854 5.957 -5.249 1.00 53.44 C ATOM 0 H THR A 8 9.273 7.780 -8.569 1.00 22.11 H new ATOM 0 HA THR A 8 6.939 6.320 -7.529 1.00 25.22 H new ATOM 0 HB THR A 8 8.384 7.992 -5.615 1.00 3.42 H new ATOM 0 HG1 THR A 8 10.310 6.654 -5.627 1.00 13.10 H new ATOM 0 HG21 THR A 8 8.449 5.883 -4.339 1.00 53.44 H new ATOM 0 HG22 THR A 8 6.825 6.208 -4.990 1.00 53.44 H new ATOM 0 HG23 THR A 8 7.873 5.002 -5.774 1.00 53.44 H new ATOM 158 N TRP A 9 6.026 8.615 -6.313 1.00 71.44 N ATOM 159 CA TRP A 9 5.194 9.801 -6.137 1.00 31.23 C ATOM 160 C TRP A 9 4.438 9.743 -4.815 1.00 71.24 C ATOM 161 O TRP A 9 4.206 10.771 -4.177 1.00 51.54 O ATOM 162 CB TRP A 9 4.206 9.932 -7.298 1.00 74.52 C ATOM 163 CG TRP A 9 3.570 8.632 -7.686 1.00 41.23 C ATOM 164 CD1 TRP A 9 2.605 7.954 -6.999 1.00 54.12 C ATOM 165 CD2 TRP A 9 3.856 7.853 -8.853 1.00 40.14 C ATOM 166 NE1 TRP A 9 2.273 6.801 -7.668 1.00 15.22 N ATOM 167 CE2 TRP A 9 3.026 6.716 -8.809 1.00 51.12 C ATOM 168 CE3 TRP A 9 4.731 8.006 -9.932 1.00 43.43 C ATOM 169 CZ2 TRP A 9 3.048 5.739 -9.800 1.00 22.35 C ATOM 170 CZ3 TRP A 9 4.752 7.035 -10.916 1.00 42.10 C ATOM 171 CH2 TRP A 9 3.915 5.914 -10.845 1.00 10.22 C ATOM 0 H TRP A 9 5.963 7.939 -5.552 1.00 71.44 H new ATOM 0 HA TRP A 9 5.846 10.674 -6.123 1.00 31.23 H new ATOM 0 HB2 TRP A 9 3.426 10.642 -7.024 1.00 74.52 H new ATOM 0 HB3 TRP A 9 4.725 10.347 -8.162 1.00 74.52 H new ATOM 0 HD1 TRP A 9 2.167 8.277 -6.066 1.00 54.12 H new ATOM 0 HE1 TRP A 9 1.578 6.119 -7.364 1.00 15.22 H new ATOM 0 HE3 TRP A 9 5.379 8.867 -9.996 1.00 43.43 H new ATOM 0 HZ2 TRP A 9 2.404 4.874 -9.747 1.00 22.35 H new ATOM 0 HZ3 TRP A 9 5.425 7.143 -11.754 1.00 42.10 H new ATOM 0 HH2 TRP A 9 3.954 5.173 -11.630 1.00 10.22 H new ATOM 182 N ARG A 10 4.055 8.537 -4.409 1.00 15.41 N ATOM 183 CA ARG A 10 3.324 8.347 -3.161 1.00 63.43 C ATOM 184 C ARG A 10 1.961 9.029 -3.222 1.00 23.11 C ATOM 185 O ARG A 10 1.865 10.256 -3.175 1.00 2.32 O ATOM 186 CB ARG A 10 4.130 8.898 -1.983 1.00 14.11 C ATOM 187 CG ARG A 10 3.595 8.473 -0.627 1.00 21.01 C ATOM 188 CD ARG A 10 2.819 9.596 0.044 1.00 75.32 C ATOM 189 NE ARG A 10 3.574 10.208 1.133 1.00 11.51 N ATOM 190 CZ ARG A 10 3.691 9.668 2.341 1.00 52.11 C ATOM 191 NH1 ARG A 10 3.106 8.509 2.613 1.00 42.42 N1+ ATOM 192 NH2 ARG A 10 4.395 10.287 3.281 1.00 54.31 N ATOM 0 H ARG A 10 4.238 7.677 -4.926 1.00 15.41 H new ATOM 0 HA ARG A 10 3.171 7.277 -3.018 1.00 63.43 H new ATOM 0 HB2 ARG A 10 5.165 8.568 -2.076 1.00 14.11 H new ATOM 0 HB3 ARG A 10 4.137 9.987 -2.036 1.00 14.11 H new ATOM 0 HG2 ARG A 10 2.949 7.604 -0.746 1.00 21.01 H new ATOM 0 HG3 ARG A 10 4.423 8.169 0.013 1.00 21.01 H new ATOM 0 HD2 ARG A 10 2.569 10.356 -0.696 1.00 75.32 H new ATOM 0 HD3 ARG A 10 1.877 9.206 0.430 1.00 75.32 H new ATOM 0 HE ARG A 10 4.037 11.099 0.957 1.00 11.51 H new ATOM 0 HH11 ARG A 10 2.564 8.030 1.894 1.00 42.42 H new ATOM 0 HH12 ARG A 10 3.198 8.097 3.542 1.00 42.42 H new ATOM 0 HH21 ARG A 10 4.847 11.178 3.076 1.00 54.31 H new ATOM 0 HH22 ARG A 10 4.484 9.871 4.208 1.00 54.31 H new ATOM 206 N THR A 11 0.907 8.225 -3.325 1.00 21.04 N ATOM 207 CA THR A 11 -0.451 8.750 -3.394 1.00 13.24 C ATOM 208 C THR A 11 -1.236 8.412 -2.131 1.00 61.00 C ATOM 209 O THR A 11 -1.999 9.234 -1.624 1.00 23.33 O ATOM 210 CB THR A 11 -1.206 8.198 -4.618 1.00 55.54 C ATOM 211 OG1 THR A 11 -2.595 8.535 -4.529 1.00 10.33 O ATOM 212 CG2 THR A 11 -1.050 6.688 -4.713 1.00 25.31 C ATOM 0 H THR A 11 0.968 7.208 -3.362 1.00 21.04 H new ATOM 0 HA THR A 11 -0.367 9.833 -3.487 1.00 13.24 H new ATOM 0 HB THR A 11 -0.780 8.648 -5.515 1.00 55.54 H new ATOM 0 HG1 THR A 11 -3.068 8.182 -5.311 1.00 10.33 H new ATOM 0 HG21 THR A 11 -1.591 6.320 -5.585 1.00 25.31 H new ATOM 0 HG22 THR A 11 0.006 6.437 -4.809 1.00 25.31 H new ATOM 0 HG23 THR A 11 -1.453 6.223 -3.813 1.00 25.31 H new HETATM 220 OH ALY A 12 -8.232 2.371 0.212 1.00 21.22 O HETATM 221 CH ALY A 12 -7.548 2.642 -0.833 1.00 50.10 C HETATM 222 CH3 ALY A 12 -6.973 1.602 -1.765 1.00 3.33 C HETATM 223 NZ ALY A 12 -7.301 3.954 -1.161 1.00 74.43 N HETATM 224 CE ALY A 12 -6.413 4.794 -0.311 1.00 51.13 C HETATM 225 CD ALY A 12 -4.943 4.538 -0.598 1.00 60.33 C HETATM 226 CG ALY A 12 -4.093 5.758 -0.275 1.00 20.32 C HETATM 227 CB ALY A 12 -2.656 5.572 -0.743 1.00 13.54 C HETATM 228 CA ALY A 12 -1.731 6.748 -0.424 1.00 43.22 C HETATM 229 N ALY A 12 -1.043 7.197 -1.629 1.00 1.51 N HETATM 230 C ALY A 12 -0.739 6.354 0.663 1.00 42.35 C HETATM 231 O ALY A 12 0.460 6.600 0.539 1.00 11.43 O HETATM 0 HH33 ALY A 12 -6.287 0.959 -1.214 1.00 3.33 H new HETATM 0 HH32 ALY A 12 -7.781 1.000 -2.181 1.00 3.33 H new HETATM 0 HH31 ALY A 12 -6.436 2.096 -2.574 1.00 3.33 H new HETATM 0 HZ ALY A 12 -7.730 4.356 -1.995 1.00 74.43 H new HETATM 0 HG3 ALY A 12 -4.107 5.939 0.800 1.00 20.32 H new HETATM 0 HG2 ALY A 12 -4.522 6.639 -0.752 1.00 20.32 H new HETATM 0 HE3 ALY A 12 -6.618 4.590 0.740 1.00 51.13 H new HETATM 0 HE2 ALY A 12 -6.638 5.847 -0.481 1.00 51.13 H new HETATM 0 HD3 ALY A 12 -4.817 4.272 -1.648 1.00 60.33 H new HETATM 0 HD2 ALY A 12 -4.599 3.687 -0.010 1.00 60.33 H new HETATM 0 HCA ALY A 12 -2.330 7.580 -0.053 1.00 43.22 H new HETATM 0 HB3 ALY A 12 -2.656 5.407 -1.820 1.00 13.54 H new HETATM 0 HB2 ALY A 12 -2.250 4.671 -0.283 1.00 13.54 H new ATOM 246 N GLN A 13 -1.248 5.742 1.727 1.00 43.14 N ATOM 247 CA GLN A 13 -0.406 5.314 2.838 1.00 11.11 C ATOM 248 C GLN A 13 -0.191 3.805 2.808 1.00 14.44 C ATOM 249 O GLN A 13 -0.906 3.053 3.470 1.00 41.43 O ATOM 250 CB GLN A 13 -1.035 5.727 4.169 1.00 72.13 C ATOM 251 CG GLN A 13 -0.417 6.978 4.773 1.00 34.30 C ATOM 252 CD GLN A 13 -1.458 7.969 5.254 1.00 55.41 C ATOM 253 OE1 GLN A 13 -2.233 7.678 6.166 1.00 41.13 O ATOM 254 NE2 GLN A 13 -1.481 9.148 4.644 1.00 22.21 N ATOM 0 H GLN A 13 -2.239 5.531 1.843 1.00 43.14 H new ATOM 0 HA GLN A 13 0.564 5.801 2.736 1.00 11.11 H new ATOM 0 HB2 GLN A 13 -2.102 5.894 4.021 1.00 72.13 H new ATOM 0 HB3 GLN A 13 -0.937 4.905 4.878 1.00 72.13 H new ATOM 0 HG2 GLN A 13 0.223 6.695 5.609 1.00 34.30 H new ATOM 0 HG3 GLN A 13 0.221 7.458 4.031 1.00 34.30 H new ATOM 0 HE21 GLN A 13 -0.820 9.347 3.893 1.00 22.21 H new ATOM 0 HE22 GLN A 13 -2.160 9.855 4.927 1.00 22.21 H new ATOM 263 N CYS A 14 0.798 3.368 2.036 1.00 74.43 N ATOM 264 CA CYS A 14 1.108 1.948 1.919 1.00 61.11 C ATOM 265 C CYS A 14 1.281 1.314 3.296 1.00 74.43 C ATOM 266 O CYS A 14 0.450 0.518 3.732 1.00 21.50 O ATOM 267 CB CYS A 14 2.377 1.747 1.090 1.00 32.13 C ATOM 268 SG CYS A 14 2.360 0.249 0.053 1.00 52.11 S ATOM 0 H CYS A 14 1.399 3.977 1.481 1.00 74.43 H new ATOM 0 HA CYS A 14 0.273 1.460 1.416 1.00 61.11 H new ATOM 0 HB2 CYS A 14 2.521 2.617 0.450 1.00 32.13 H new ATOM 0 HB3 CYS A 14 3.234 1.700 1.762 1.00 32.13 H new ATOM 0 HG CYS A 14 3.075 0.452 -1.014 1.00 52.11 H new HETATM 273 N NH2 A 15 2.310 1.616 4.011 1.00 0.00 N TER 275 NH2 A 15