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 -7:sc= -32.3! USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 1.593 0.988 -2.193 1.00 42.20 C HETATM 2 O ACE A 0 0.389 0.951 -2.449 1.00 12.32 O HETATM 3 CH3 ACE A 0 2.192 0.049 -1.165 1.00 12.45 C HETATM 0 H1 ACE A 0 2.953 -0.571 -1.638 1.00 12.45 H new HETATM 0 H2 ACE A 0 2.645 0.630 -0.362 1.00 12.45 H new HETATM 0 H3 ACE A 0 1.409 -0.588 -0.755 1.00 12.45 H new ATOM 6 N TRP A 1 2.432 1.832 -2.782 1.00 30.03 N ATOM 7 CA TRP A 1 1.977 2.786 -3.786 1.00 73.11 C ATOM 8 C TRP A 1 2.054 2.182 -5.185 1.00 52.10 C ATOM 9 O TRP A 1 2.279 0.982 -5.342 1.00 21.51 O ATOM 10 CB TRP A 1 2.816 4.064 -3.724 1.00 0.05 C ATOM 11 CG TRP A 1 3.050 4.552 -2.326 1.00 43.43 C ATOM 12 CD1 TRP A 1 2.106 4.751 -1.358 1.00 51.24 C ATOM 13 CD2 TRP A 1 4.307 4.905 -1.740 1.00 20.13 C ATOM 14 NE1 TRP A 1 2.702 5.206 -0.207 1.00 21.13 N ATOM 15 CE2 TRP A 1 4.051 5.308 -0.414 1.00 44.20 C ATOM 16 CE3 TRP A 1 5.625 4.918 -2.206 1.00 55.03 C ATOM 17 CZ2 TRP A 1 5.065 5.720 0.446 1.00 24.45 C ATOM 18 CZ3 TRP A 1 6.629 5.327 -1.350 1.00 51.41 C ATOM 19 CH2 TRP A 1 6.346 5.723 -0.036 1.00 34.22 C ATOM 0 H TRP A 1 3.431 1.875 -2.582 1.00 30.03 H new ATOM 0 HA TRP A 1 0.937 3.032 -3.572 1.00 73.11 H new ATOM 0 HB2 TRP A 1 3.778 3.883 -4.204 1.00 0.05 H new ATOM 0 HB3 TRP A 1 2.317 4.846 -4.296 1.00 0.05 H new ATOM 0 HD1 TRP A 1 1.047 4.576 -1.480 1.00 51.24 H new ATOM 0 HE1 TRP A 1 2.217 5.431 0.662 1.00 21.13 H new ATOM 0 HE3 TRP A 1 5.854 4.614 -3.217 1.00 55.03 H new ATOM 0 HZ2 TRP A 1 4.848 6.027 1.459 1.00 24.45 H new ATOM 0 HZ3 TRP A 1 7.651 5.342 -1.700 1.00 51.41 H new ATOM 0 HH2 TRP A 1 7.154 6.036 0.609 1.00 34.22 H new ATOM 30 N LYS A 2 1.866 3.020 -6.198 1.00 24.10 N ATOM 31 CA LYS A 2 1.914 2.570 -7.583 1.00 50.50 C ATOM 32 C LYS A 2 3.283 2.848 -8.198 1.00 32.35 C ATOM 33 O LYS A 2 3.956 3.812 -7.831 1.00 54.50 O ATOM 34 CB LYS A 2 0.825 3.262 -8.406 1.00 32.41 C ATOM 35 CG LYS A 2 0.739 2.769 -9.839 1.00 4.13 C ATOM 36 CD LYS A 2 -0.690 2.431 -10.228 1.00 41.14 C ATOM 37 CE LYS A 2 -0.737 1.311 -11.257 1.00 52.24 C ATOM 38 NZ LYS A 2 -1.276 0.049 -10.680 1.00 64.30 N1+ ATOM 0 H LYS A 2 1.679 4.016 -6.085 1.00 24.10 H new ATOM 0 HA LYS A 2 1.740 1.494 -7.594 1.00 50.50 H new ATOM 0 HB2 LYS A 2 -0.138 3.109 -7.920 1.00 32.41 H new ATOM 0 HB3 LYS A 2 1.012 4.336 -8.411 1.00 32.41 H new ATOM 0 HG2 LYS A 2 1.129 3.533 -10.511 1.00 4.13 H new ATOM 0 HG3 LYS A 2 1.368 1.887 -9.960 1.00 4.13 H new ATOM 0 HD2 LYS A 2 -1.250 2.135 -9.341 1.00 41.14 H new ATOM 0 HD3 LYS A 2 -1.178 3.318 -10.632 1.00 41.14 H new ATOM 0 HE2 LYS A 2 -1.356 1.618 -12.100 1.00 52.24 H new ATOM 0 HE3 LYS A 2 0.266 1.133 -11.646 1.00 52.24 H new ATOM 0 HZ1 LYS A 2 -1.292 -0.689 -11.413 1.00 64.30 H new ATOM 0 HZ2 LYS A 2 -0.671 -0.258 -9.892 1.00 64.30 H new ATOM 0 HZ3 LYS A 2 -2.242 0.211 -10.332 1.00 64.30 H new ATOM 52 N THR A 3 3.689 1.998 -9.136 1.00 41.33 N ATOM 53 CA THR A 3 4.976 2.153 -9.801 1.00 30.24 C ATOM 54 C THR A 3 4.823 2.096 -11.318 1.00 65.04 C ATOM 55 O THR A 3 4.299 1.123 -11.861 1.00 55.11 O ATOM 56 CB THR A 3 5.972 1.066 -9.357 1.00 4.10 C ATOM 57 OG1 THR A 3 6.070 1.045 -7.928 1.00 12.45 O ATOM 58 CG2 THR A 3 7.347 1.312 -9.960 1.00 64.14 C ATOM 0 H THR A 3 3.145 1.195 -9.452 1.00 41.33 H new ATOM 0 HA THR A 3 5.363 3.131 -9.514 1.00 30.24 H new ATOM 0 HB THR A 3 5.605 0.103 -9.710 1.00 4.10 H new ATOM 0 HG1 THR A 3 6.704 0.350 -7.654 1.00 12.45 H new ATOM 0 HG21 THR A 3 8.033 0.531 -9.632 1.00 64.14 H new ATOM 0 HG22 THR A 3 7.275 1.298 -11.048 1.00 64.14 H new ATOM 0 HG23 THR A 3 7.719 2.283 -9.633 1.00 64.14 H new ATOM 66 N ILE A 4 5.282 3.144 -11.993 1.00 32.41 N ATOM 67 CA ILE A 4 5.196 3.211 -13.448 1.00 71.33 C ATOM 68 C ILE A 4 6.397 3.943 -14.035 1.00 71.42 C ATOM 69 O ILE A 4 6.731 5.050 -13.613 1.00 52.21 O ATOM 70 CB ILE A 4 3.905 3.917 -13.904 1.00 74.15 C ATOM 71 CG1 ILE A 4 2.688 3.294 -13.217 1.00 62.12 C ATOM 72 CG2 ILE A 4 3.765 3.839 -15.416 1.00 30.41 C ATOM 73 CD1 ILE A 4 1.381 3.961 -13.584 1.00 11.41 C ATOM 0 H ILE A 4 5.717 3.957 -11.557 1.00 32.41 H new ATOM 0 HA ILE A 4 5.186 2.184 -13.812 1.00 71.33 H new ATOM 0 HB ILE A 4 3.962 4.967 -13.618 1.00 74.15 H new ATOM 0 HG12 ILE A 4 2.634 2.237 -13.479 1.00 62.12 H new ATOM 0 HG13 ILE A 4 2.823 3.348 -12.137 1.00 62.12 H new ATOM 0 HG21 ILE A 4 2.848 4.342 -15.723 1.00 30.41 H new ATOM 0 HG22 ILE A 4 4.620 4.325 -15.886 1.00 30.41 H new ATOM 0 HG23 ILE A 4 3.726 2.794 -15.724 1.00 30.41 H new ATOM 0 HD11 ILE A 4 0.562 3.468 -13.061 1.00 11.41 H new ATOM 0 HD12 ILE A 4 1.415 5.012 -13.296 1.00 11.41 H new ATOM 0 HD13 ILE A 4 1.223 3.884 -14.660 1.00 11.41 H new HETATM 85 OH ALY A 5 6.271 7.866 -13.888 1.00 71.41 O HETATM 86 CH ALY A 5 5.427 8.454 -14.645 1.00 73.10 C HETATM 87 CH3 ALY A 5 4.381 9.427 -14.158 1.00 54.04 C HETATM 88 NZ ALY A 5 5.445 8.208 -15.998 1.00 74.31 N HETATM 89 CE ALY A 5 5.113 6.857 -16.529 1.00 73.32 C HETATM 90 CD ALY A 5 6.052 6.442 -17.652 1.00 4.00 C HETATM 91 CG ALY A 5 6.692 5.091 -17.366 1.00 51.03 C HETATM 92 CB ALY A 5 7.826 5.219 -16.357 1.00 4.03 C HETATM 93 CA ALY A 5 8.206 3.908 -15.665 1.00 22.15 C HETATM 94 N ALY A 5 7.042 3.318 -15.015 1.00 52.44 N HETATM 95 C ALY A 5 9.330 4.151 -14.667 1.00 64.41 C HETATM 96 O ALY A 5 10.068 5.130 -14.771 1.00 22.13 O HETATM 0 HH33 ALY A 5 3.725 8.929 -13.444 1.00 54.04 H new HETATM 0 HH32 ALY A 5 4.869 10.273 -13.674 1.00 54.04 H new HETATM 0 HH31 ALY A 5 3.793 9.782 -15.004 1.00 54.04 H new HETATM 0 HZ ALY A 5 5.688 8.959 -16.644 1.00 74.31 H new HETATM 0 HG3 ALY A 5 7.074 4.663 -18.293 1.00 51.03 H new HETATM 0 HG2 ALY A 5 5.938 4.403 -16.984 1.00 51.03 H new HETATM 0 HE3 ALY A 5 4.086 6.853 -16.894 1.00 73.32 H new HETATM 0 HE2 ALY A 5 5.167 6.126 -15.722 1.00 73.32 H new HETATM 0 HD3 ALY A 5 6.829 7.196 -17.777 1.00 4.00 H new HETATM 0 HD2 ALY A 5 5.501 6.394 -18.591 1.00 4.00 H new HETATM 0 HCA ALY A 5 8.562 3.202 -16.415 1.00 22.15 H new HETATM 0 HB3 ALY A 5 7.540 5.947 -15.598 1.00 4.03 H new HETATM 0 HB2 ALY A 5 8.705 5.616 -16.865 1.00 4.03 H new ATOM 111 N GLY A 6 9.457 3.250 -13.697 1.00 64.00 N ATOM 112 CA GLY A 6 10.497 3.383 -12.691 1.00 32.22 C ATOM 113 C GLY A 6 10.492 4.748 -12.032 1.00 52.31 C ATOM 114 O GLY A 6 11.504 5.449 -12.035 1.00 62.33 O ATOM 0 H GLY A 6 8.859 2.431 -13.589 1.00 64.00 H new ATOM 0 HA2 GLY A 6 10.363 2.615 -11.930 1.00 32.22 H new ATOM 0 HA3 GLY A 6 11.469 3.209 -13.152 1.00 32.22 H new HETATM 118 OH ALY A 7 11.184 9.985 -16.774 1.00 24.43 O HETATM 119 CH ALY A 7 10.807 8.771 -16.657 1.00 45.23 C HETATM 120 CH3 ALY A 7 11.136 7.680 -17.648 1.00 32.54 C HETATM 121 NZ ALY A 7 10.051 8.397 -15.572 1.00 71.34 N HETATM 122 CE ALY A 7 10.010 9.244 -14.347 1.00 32.52 C HETATM 123 CD ALY A 7 10.609 8.533 -13.144 1.00 55.42 C HETATM 124 CG ALY A 7 9.717 8.670 -11.918 1.00 5.32 C HETATM 125 CB ALY A 7 8.764 7.488 -11.793 1.00 23.04 C HETATM 126 CA ALY A 7 9.216 6.416 -10.800 1.00 23.31 C HETATM 127 N ALY A 7 9.351 5.126 -11.465 1.00 32.41 N HETATM 128 C ALY A 7 8.238 6.335 -9.635 1.00 65.54 C HETATM 129 O ALY A 7 7.291 5.547 -9.657 1.00 20.35 O HETATM 0 HH33 ALY A 7 10.732 7.943 -18.626 1.00 32.54 H new HETATM 0 HH32 ALY A 7 12.218 7.568 -17.720 1.00 32.54 H new HETATM 0 HH31 ALY A 7 10.696 6.740 -17.314 1.00 32.54 H new HETATM 0 HZ ALY A 7 9.513 7.531 -15.606 1.00 71.34 H new HETATM 0 HG3 ALY A 7 9.145 9.596 -11.983 1.00 5.32 H new HETATM 0 HG2 ALY A 7 10.334 8.739 -11.022 1.00 5.32 H new HETATM 0 HE3 ALY A 7 8.978 9.518 -14.130 1.00 32.52 H new HETATM 0 HE2 ALY A 7 10.554 10.171 -14.529 1.00 32.52 H new HETATM 0 HD3 ALY A 7 11.594 8.947 -12.928 1.00 55.42 H new HETATM 0 HD2 ALY A 7 10.751 7.478 -13.377 1.00 55.42 H new HETATM 0 HCA ALY A 7 10.194 6.691 -10.406 1.00 23.31 H new HETATM 0 HB3 ALY A 7 8.642 7.029 -12.774 1.00 23.04 H new HETATM 0 HB2 ALY A 7 7.784 7.857 -11.490 1.00 23.04 H new ATOM 144 N THR A 8 8.470 7.156 -8.616 1.00 22.11 N ATOM 145 CA THR A 8 7.609 7.178 -7.440 1.00 25.22 C ATOM 146 C THR A 8 6.787 8.461 -7.383 1.00 43.01 C ATOM 147 O THR A 8 6.849 9.289 -8.293 1.00 74.23 O ATOM 148 CB THR A 8 8.427 7.049 -6.142 1.00 3.42 C ATOM 149 OG1 THR A 8 9.791 6.739 -6.451 1.00 13.10 O ATOM 150 CG2 THR A 8 7.848 5.968 -5.242 1.00 53.44 C ATOM 0 H THR A 8 9.248 7.815 -8.581 1.00 22.11 H new ATOM 0 HA THR A 8 6.938 6.323 -7.525 1.00 25.22 H new ATOM 0 HB THR A 8 8.382 8.002 -5.614 1.00 3.42 H new ATOM 0 HG1 THR A 8 10.305 6.660 -5.620 1.00 13.10 H new ATOM 0 HG21 THR A 8 8.443 5.896 -4.331 1.00 53.44 H new ATOM 0 HG22 THR A 8 6.820 6.221 -4.985 1.00 53.44 H new ATOM 0 HG23 THR A 8 7.866 5.011 -5.764 1.00 53.44 H new ATOM 158 N TRP A 9 6.020 8.619 -6.311 1.00 71.44 N ATOM 159 CA TRP A 9 5.186 9.803 -6.137 1.00 31.23 C ATOM 160 C TRP A 9 4.430 9.746 -4.815 1.00 71.24 C ATOM 161 O TRP A 9 4.197 10.773 -4.177 1.00 51.54 O ATOM 162 CB TRP A 9 4.199 9.933 -7.299 1.00 74.52 C ATOM 163 CG TRP A 9 3.565 8.632 -7.687 1.00 41.23 C ATOM 164 CD1 TRP A 9 2.598 7.954 -6.999 1.00 54.12 C ATOM 165 CD2 TRP A 9 3.853 7.852 -8.852 1.00 40.14 C ATOM 166 NE1 TRP A 9 2.268 6.800 -7.667 1.00 15.22 N ATOM 167 CE2 TRP A 9 3.023 6.714 -8.807 1.00 51.12 C ATOM 168 CE3 TRP A 9 4.729 8.005 -9.930 1.00 43.43 C ATOM 169 CZ2 TRP A 9 3.047 5.737 -9.799 1.00 22.35 C ATOM 170 CZ3 TRP A 9 4.751 7.034 -10.913 1.00 42.10 C ATOM 171 CH2 TRP A 9 3.915 5.912 -10.842 1.00 10.22 C ATOM 0 H TRP A 9 5.958 7.943 -5.550 1.00 71.44 H new ATOM 0 HA TRP A 9 5.837 10.677 -6.124 1.00 31.23 H new ATOM 0 HB2 TRP A 9 3.418 10.642 -7.025 1.00 74.52 H new ATOM 0 HB3 TRP A 9 4.718 10.348 -8.163 1.00 74.52 H new ATOM 0 HD1 TRP A 9 2.158 8.278 -6.067 1.00 54.12 H new ATOM 0 HE1 TRP A 9 1.573 6.118 -7.363 1.00 15.22 H new ATOM 0 HE3 TRP A 9 5.377 8.867 -9.994 1.00 43.43 H new ATOM 0 HZ2 TRP A 9 2.403 4.872 -9.747 1.00 22.35 H new ATOM 0 HZ3 TRP A 9 5.424 7.142 -11.750 1.00 42.10 H new ATOM 0 HH2 TRP A 9 3.957 5.171 -11.626 1.00 10.22 H new ATOM 182 N ARG A 10 4.048 8.540 -4.408 1.00 15.41 N ATOM 183 CA ARG A 10 3.316 8.350 -3.161 1.00 63.43 C ATOM 184 C ARG A 10 1.953 9.031 -3.222 1.00 23.11 C ATOM 185 O ARG A 10 1.855 10.258 -3.176 1.00 2.32 O ATOM 186 CB ARG A 10 4.122 8.902 -1.983 1.00 14.11 C ATOM 187 CG ARG A 10 3.586 8.476 -0.626 1.00 21.01 C ATOM 188 CD ARG A 10 2.808 9.597 0.043 1.00 75.32 C ATOM 189 NE ARG A 10 1.741 9.089 0.900 1.00 11.51 N ATOM 190 CZ ARG A 10 0.850 9.866 1.506 1.00 52.11 C ATOM 191 NH1 ARG A 10 0.898 11.181 1.348 1.00 42.42 N1+ ATOM 192 NH2 ARG A 10 -0.091 9.328 2.271 1.00 54.31 N ATOM 0 H ARG A 10 4.233 7.680 -4.924 1.00 15.41 H new ATOM 0 HA ARG A 10 3.162 7.280 -3.018 1.00 63.43 H new ATOM 0 HB2 ARG A 10 5.157 8.572 -2.075 1.00 14.11 H new ATOM 0 HB3 ARG A 10 4.128 9.991 -2.036 1.00 14.11 H new ATOM 0 HG2 ARG A 10 2.941 7.605 -0.745 1.00 21.01 H new ATOM 0 HG3 ARG A 10 4.414 8.174 0.015 1.00 21.01 H new ATOM 0 HD2 ARG A 10 3.489 10.207 0.636 1.00 75.32 H new ATOM 0 HD3 ARG A 10 2.381 10.247 -0.720 1.00 75.32 H new ATOM 0 HE ARG A 10 1.676 8.081 1.041 1.00 11.51 H new ATOM 0 HH11 ARG A 10 1.620 11.598 0.760 1.00 42.42 H new ATOM 0 HH12 ARG A 10 0.213 11.776 1.814 1.00 42.42 H new ATOM 0 HH21 ARG A 10 -0.131 8.316 2.395 1.00 54.31 H new ATOM 0 HH22 ARG A 10 -0.774 9.926 2.736 1.00 54.31 H new ATOM 206 N THR A 11 0.899 8.226 -3.326 1.00 21.04 N ATOM 207 CA THR A 11 -0.460 8.750 -3.396 1.00 13.24 C ATOM 208 C THR A 11 -1.243 8.413 -2.132 1.00 61.00 C ATOM 209 O THR A 11 -2.008 9.236 -1.626 1.00 23.33 O ATOM 210 CB THR A 11 -1.214 8.194 -4.618 1.00 55.54 C ATOM 211 OG1 THR A 11 -2.604 8.530 -4.529 1.00 10.33 O ATOM 212 CG2 THR A 11 -1.056 6.684 -4.710 1.00 25.31 C ATOM 0 H THR A 11 0.961 7.209 -3.364 1.00 21.04 H new ATOM 0 HA THR A 11 -0.378 9.833 -3.492 1.00 13.24 H new ATOM 0 HB THR A 11 -0.789 8.642 -5.516 1.00 55.54 H new ATOM 0 HG1 THR A 11 -3.077 8.175 -5.310 1.00 10.33 H new ATOM 0 HG21 THR A 11 -1.597 6.314 -5.581 1.00 25.31 H new ATOM 0 HG22 THR A 11 0.001 6.434 -4.806 1.00 25.31 H new ATOM 0 HG23 THR A 11 -1.458 6.221 -3.809 1.00 25.31 H new HETATM 220 OH ALY A 12 -9.200 6.727 -0.584 1.00 21.22 O HETATM 221 CH ALY A 12 -8.668 5.717 -0.012 1.00 50.10 C HETATM 222 CH3 ALY A 12 -9.297 4.957 1.131 1.00 3.33 C HETATM 223 NZ ALY A 12 -7.442 5.264 -0.442 1.00 74.43 N HETATM 224 CE ALY A 12 -6.425 6.214 -0.971 1.00 51.13 C HETATM 225 CD ALY A 12 -5.113 5.517 -1.299 1.00 60.33 C HETATM 226 CG ALY A 12 -4.081 5.735 -0.203 1.00 20.32 C HETATM 227 CB ALY A 12 -2.664 5.578 -0.738 1.00 13.54 C HETATM 228 CA ALY A 12 -1.737 6.753 -0.421 1.00 43.22 C HETATM 229 N ALY A 12 -1.049 7.200 -1.626 1.00 1.51 N HETATM 230 C ALY A 12 -0.744 6.359 0.665 1.00 42.35 C HETATM 231 O ALY A 12 0.456 6.603 0.541 1.00 11.43 O HETATM 0 HH33 ALY A 12 -9.452 5.630 1.974 1.00 3.33 H new HETATM 0 HH32 ALY A 12 -10.256 4.549 0.812 1.00 3.33 H new HETATM 0 HH31 ALY A 12 -8.638 4.143 1.433 1.00 3.33 H new HETATM 0 HZ ALY A 12 -7.228 4.268 -0.398 1.00 74.43 H new HETATM 0 HG3 ALY A 12 -4.248 5.022 0.604 1.00 20.32 H new HETATM 0 HG2 ALY A 12 -4.203 6.731 0.222 1.00 20.32 H new HETATM 0 HE3 ALY A 12 -6.245 6.999 -0.237 1.00 51.13 H new HETATM 0 HE2 ALY A 12 -6.812 6.698 -1.867 1.00 51.13 H new HETATM 0 HD3 ALY A 12 -4.726 5.893 -2.246 1.00 60.33 H new HETATM 0 HD2 ALY A 12 -5.289 4.449 -1.428 1.00 60.33 H new HETATM 0 HCA ALY A 12 -2.335 7.585 -0.050 1.00 43.22 H new HETATM 0 HB3 ALY A 12 -2.709 5.447 -1.819 1.00 13.54 H new HETATM 0 HB2 ALY A 12 -2.231 4.667 -0.325 1.00 13.54 H new ATOM 246 N GLN A 13 -1.253 5.748 1.731 1.00 43.14 N ATOM 247 CA GLN A 13 -0.409 5.320 2.840 1.00 11.11 C ATOM 248 C GLN A 13 -0.196 3.810 2.812 1.00 14.44 C ATOM 249 O GLN A 13 -0.916 3.059 3.471 1.00 41.43 O ATOM 250 CB GLN A 13 -1.036 5.733 4.173 1.00 72.13 C ATOM 251 CG GLN A 13 -0.660 7.139 4.612 1.00 34.30 C ATOM 252 CD GLN A 13 -1.024 7.416 6.057 1.00 55.41 C ATOM 253 OE1 GLN A 13 -2.126 7.878 6.354 1.00 41.13 O ATOM 254 NE2 GLN A 13 -0.098 7.135 6.966 1.00 22.21 N ATOM 0 H GLN A 13 -2.244 5.539 1.849 1.00 43.14 H new ATOM 0 HA GLN A 13 0.560 5.807 2.735 1.00 11.11 H new ATOM 0 HB2 GLN A 13 -2.121 5.665 4.092 1.00 72.13 H new ATOM 0 HB3 GLN A 13 -0.729 5.026 4.944 1.00 72.13 H new ATOM 0 HG2 GLN A 13 0.412 7.283 4.477 1.00 34.30 H new ATOM 0 HG3 GLN A 13 -1.162 7.863 3.970 1.00 34.30 H new ATOM 0 HE21 GLN A 13 0.802 6.753 6.676 1.00 22.21 H new ATOM 0 HE22 GLN A 13 -0.287 7.301 7.955 1.00 22.21 H new ATOM 263 N CYS A 14 0.794 3.372 2.044 1.00 74.43 N ATOM 264 CA CYS A 14 1.102 1.952 1.928 1.00 61.11 C ATOM 265 C CYS A 14 1.270 1.317 3.305 1.00 74.43 C ATOM 266 O CYS A 14 0.472 0.472 3.710 1.00 21.50 O ATOM 267 CB CYS A 14 2.376 1.750 1.103 1.00 32.13 C ATOM 268 SG CYS A 14 2.357 0.257 0.059 1.00 52.11 S ATOM 0 H CYS A 14 1.398 3.981 1.492 1.00 74.43 H new ATOM 0 HA CYS A 14 0.268 1.466 1.422 1.00 61.11 H new ATOM 0 HB2 CYS A 14 2.527 2.623 0.468 1.00 32.13 H new ATOM 0 HB3 CYS A 14 3.229 1.697 1.779 1.00 32.13 H new ATOM 0 HG CYS A 14 1.299 -0.449 0.330 1.00 52.11 H new HETATM 273 N NH2 A 15 2.260 1.670 4.053 1.00 0.00 N TER 275 NH2 A 15