USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 94 hydrogens (9 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 CYS H1 : A 1 CYS N : A 14 ARG C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 14 ARG C :(NH2R) USER MOD NoAdj-H: A 11 DPN H2 : A 11 DPN N : A 10 HIS C :(H bumps) USER MOD NoAdj-H: A 11 DPN H : A 11 DPN N : A 10 HIS C :(H bumps) USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.19 USER MOD Single : A 4 SER OG : rot -95:sc= 0.497 USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=-0.11) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.832 -1.165 3.184 1.00 63.44 N ATOM 2 CA CYS A 1 0.210 -0.272 2.693 1.00 43.33 C ATOM 3 C CYS A 1 1.587 -0.724 3.174 1.00 31.15 C ATOM 4 O CYS A 1 1.753 -1.126 4.327 1.00 71.12 O ATOM 5 CB CYS A 1 -0.058 1.161 3.160 1.00 32.01 C ATOM 6 SG CYS A 1 -1.141 2.115 2.047 1.00 74.34 S ATOM 0 H3 CYS A 1 -1.759 -0.837 2.844 1.00 63.44 H new ATOM 0 HA CYS A 1 0.197 -0.303 1.604 1.00 43.33 H new ATOM 0 HB2 CYS A 1 -0.510 1.130 4.151 1.00 32.01 H new ATOM 0 HB3 CYS A 1 0.893 1.683 3.260 1.00 32.01 H new ATOM 10 N THR A 2 2.570 -0.657 2.284 1.00 55.13 N ATOM 11 CA THR A 2 3.931 -1.061 2.614 1.00 42.23 C ATOM 12 C THR A 2 4.905 0.098 2.439 1.00 50.13 C ATOM 13 O THR A 2 4.580 1.106 1.813 1.00 72.33 O ATOM 14 CB THR A 2 4.394 -2.243 1.742 1.00 4.51 C ATOM 15 OG1 THR A 2 3.913 -2.082 0.404 1.00 51.13 O ATOM 16 CG2 THR A 2 3.895 -3.563 2.312 1.00 55.33 C ATOM 0 H THR A 2 2.449 -0.326 1.327 1.00 55.13 H new ATOM 0 HA THR A 2 3.924 -1.372 3.659 1.00 42.23 H new ATOM 0 HB THR A 2 5.484 -2.257 1.736 1.00 4.51 H new ATOM 0 HG1 THR A 2 4.213 -2.837 -0.145 1.00 51.13 H new ATOM 0 HG21 THR A 2 4.234 -4.384 1.680 1.00 55.33 H new ATOM 0 HG22 THR A 2 4.288 -3.696 3.320 1.00 55.33 H new ATOM 0 HG23 THR A 2 2.806 -3.556 2.345 1.00 55.33 H new ATOM 24 N ALA A 3 6.103 -0.053 2.994 1.00 61.23 N ATOM 25 CA ALA A 3 7.127 0.980 2.896 1.00 32.23 C ATOM 26 C ALA A 3 8.004 0.768 1.667 1.00 51.53 C ATOM 27 O ALA A 3 9.231 0.802 1.754 1.00 61.33 O ATOM 28 CB ALA A 3 7.979 1.000 4.157 1.00 10.23 C ATOM 0 H ALA A 3 6.388 -0.881 3.516 1.00 61.23 H new ATOM 0 HA ALA A 3 6.628 1.943 2.793 1.00 32.23 H new ATOM 0 HB1 ALA A 3 8.739 1.776 4.070 1.00 10.23 H new ATOM 0 HB2 ALA A 3 7.346 1.207 5.020 1.00 10.23 H new ATOM 0 HB3 ALA A 3 8.462 0.031 4.285 1.00 10.23 H new ATOM 34 N SER A 4 7.366 0.550 0.521 1.00 11.44 N ATOM 35 CA SER A 4 8.089 0.329 -0.727 1.00 2.31 C ATOM 36 C SER A 4 8.614 1.646 -1.290 1.00 63.33 C ATOM 37 O SER A 4 8.318 2.720 -0.767 1.00 2.14 O ATOM 38 CB SER A 4 7.181 -0.352 -1.752 1.00 11.33 C ATOM 39 OG SER A 4 7.890 -0.648 -2.943 1.00 52.14 O ATOM 0 H SER A 4 6.350 0.522 0.431 1.00 11.44 H new ATOM 0 HA SER A 4 8.939 -0.321 -0.517 1.00 2.31 H new ATOM 0 HB2 SER A 4 6.774 -1.271 -1.329 1.00 11.33 H new ATOM 0 HB3 SER A 4 6.335 0.296 -1.980 1.00 11.33 H new ATOM 0 HG SER A 4 7.755 0.074 -3.592 1.00 52.14 H new ATOM 44 N ILE A 5 9.395 1.553 -2.361 1.00 63.42 N ATOM 45 CA ILE A 5 9.962 2.735 -2.998 1.00 45.53 C ATOM 46 C ILE A 5 9.831 2.659 -4.515 1.00 65.03 C ATOM 47 O ILE A 5 10.661 2.068 -5.206 1.00 72.22 O ATOM 48 CB ILE A 5 11.447 2.916 -2.630 1.00 52.53 C ATOM 49 CG1 ILE A 5 11.612 2.999 -1.112 1.00 4.03 C ATOM 50 CG2 ILE A 5 12.010 4.162 -3.299 1.00 61.40 C ATOM 51 CD1 ILE A 5 11.776 1.650 -0.446 1.00 52.14 C ATOM 0 H ILE A 5 9.650 0.671 -2.806 1.00 63.42 H new ATOM 0 HA ILE A 5 9.398 3.592 -2.630 1.00 45.53 H new ATOM 0 HB ILE A 5 12.004 2.051 -2.990 1.00 52.53 H new ATOM 0 HG12 ILE A 5 12.481 3.616 -0.883 1.00 4.03 H new ATOM 0 HG13 ILE A 5 10.743 3.501 -0.687 1.00 4.03 H new ATOM 0 HG21 ILE A 5 13.060 4.277 -3.030 1.00 61.40 H new ATOM 0 HG22 ILE A 5 11.921 4.066 -4.381 1.00 61.40 H new ATOM 0 HG23 ILE A 5 11.452 5.037 -2.966 1.00 61.40 H new ATOM 0 HD11 ILE A 5 11.888 1.786 0.630 1.00 52.14 H new ATOM 0 HD12 ILE A 5 10.897 1.037 -0.645 1.00 52.14 H new ATOM 0 HD13 ILE A 5 12.662 1.154 -0.843 1.00 52.14 H new ATOM 62 N PRO A 6 8.764 3.274 -5.048 1.00 35.53 N ATOM 63 CA PRO A 6 7.769 3.979 -4.237 1.00 44.31 C ATOM 64 C PRO A 6 6.924 3.027 -3.398 1.00 1.42 C ATOM 65 O PRO A 6 6.917 1.815 -3.609 1.00 54.10 O ATOM 66 CB PRO A 6 6.900 4.689 -5.279 1.00 24.44 C ATOM 67 CG PRO A 6 7.046 3.871 -6.514 1.00 32.30 C ATOM 68 CD PRO A 6 8.447 3.324 -6.486 1.00 72.01 C ATOM 0 HA PRO A 6 8.234 4.654 -3.518 1.00 44.31 H new ATOM 0 HB2 PRO A 6 5.859 4.740 -4.958 1.00 24.44 H new ATOM 0 HB3 PRO A 6 7.234 5.714 -5.441 1.00 24.44 H new ATOM 0 HG2 PRO A 6 6.313 3.065 -6.537 1.00 32.30 H new ATOM 0 HG3 PRO A 6 6.881 4.477 -7.405 1.00 32.30 H new ATOM 0 HD2 PRO A 6 8.502 2.337 -6.944 1.00 72.01 H new ATOM 0 HD3 PRO A 6 9.140 3.967 -7.028 1.00 72.01 H new ATOM 73 N PRO A 7 6.194 3.586 -2.421 1.00 21.05 N ATOM 74 CA PRO A 7 5.331 2.805 -1.531 1.00 1.33 C ATOM 75 C PRO A 7 4.113 2.241 -2.252 1.00 13.41 C ATOM 76 O PRO A 7 3.660 2.797 -3.254 1.00 23.03 O ATOM 77 CB PRO A 7 4.903 3.821 -0.469 1.00 54.54 C ATOM 78 CG PRO A 7 5.006 5.144 -1.147 1.00 72.21 C ATOM 79 CD PRO A 7 6.155 5.026 -2.111 1.00 62.40 C ATOM 0 HA PRO A 7 5.847 1.935 -1.124 1.00 1.33 H new ATOM 0 HB2 PRO A 7 3.886 3.630 -0.126 1.00 54.54 H new ATOM 0 HB3 PRO A 7 5.549 3.774 0.407 1.00 54.54 H new ATOM 0 HG2 PRO A 7 4.081 5.388 -1.670 1.00 72.21 H new ATOM 0 HG3 PRO A 7 5.183 5.940 -0.424 1.00 72.21 H new ATOM 0 HD2 PRO A 7 5.991 5.626 -3.006 1.00 62.40 H new ATOM 0 HD3 PRO A 7 7.090 5.367 -1.666 1.00 62.40 H new ATOM 84 N ILE A 8 3.585 1.135 -1.738 1.00 55.54 N ATOM 85 CA ILE A 8 2.417 0.498 -2.335 1.00 23.45 C ATOM 86 C ILE A 8 1.190 0.655 -1.441 1.00 55.44 C ATOM 87 O ILE A 8 1.284 0.568 -0.217 1.00 63.45 O ATOM 88 CB ILE A 8 2.663 -1.000 -2.590 1.00 14.13 C ATOM 89 CG1 ILE A 8 3.995 -1.205 -3.316 1.00 4.15 C ATOM 90 CG2 ILE A 8 1.519 -1.594 -3.398 1.00 35.45 C ATOM 91 CD1 ILE A 8 4.085 -0.470 -4.634 1.00 34.33 C ATOM 0 H ILE A 8 3.947 0.662 -0.910 1.00 55.54 H new ATOM 0 HA ILE A 8 2.237 0.996 -3.288 1.00 23.45 H new ATOM 0 HB ILE A 8 2.711 -1.513 -1.630 1.00 14.13 H new ATOM 0 HG12 ILE A 8 4.807 -0.874 -2.669 1.00 4.15 H new ATOM 0 HG13 ILE A 8 4.143 -2.270 -3.493 1.00 4.15 H new ATOM 0 HG21 ILE A 8 1.707 -2.654 -3.570 1.00 35.45 H new ATOM 0 HG22 ILE A 8 0.585 -1.476 -2.848 1.00 35.45 H new ATOM 0 HG23 ILE A 8 1.444 -1.078 -4.355 1.00 35.45 H new ATOM 0 HD11 ILE A 8 5.056 -0.661 -5.092 1.00 34.33 H new ATOM 0 HD12 ILE A 8 3.295 -0.818 -5.299 1.00 34.33 H new ATOM 0 HD13 ILE A 8 3.969 0.600 -4.462 1.00 34.33 H new ATOM 102 N CYS A 9 0.038 0.885 -2.064 1.00 63.41 N ATOM 103 CA CYS A 9 -1.208 1.052 -1.328 1.00 60.04 C ATOM 104 C CYS A 9 -2.395 0.550 -2.146 1.00 25.51 C ATOM 105 O CYS A 9 -2.598 0.968 -3.287 1.00 43.54 O ATOM 106 CB CYS A 9 -1.415 2.524 -0.960 1.00 72.41 C ATOM 107 SG CYS A 9 -0.417 3.082 0.457 1.00 4.11 S ATOM 0 H CYS A 9 -0.057 0.960 -3.077 1.00 63.41 H new ATOM 0 HA CYS A 9 -1.142 0.461 -0.414 1.00 60.04 H new ATOM 0 HB2 CYS A 9 -1.175 3.141 -1.826 1.00 72.41 H new ATOM 0 HB3 CYS A 9 -2.469 2.687 -0.735 1.00 72.41 H new ATOM 111 N HIS A 10 -3.176 -0.349 -1.555 1.00 60.35 N ATOM 112 CA HIS A 10 -4.341 -0.908 -2.229 1.00 13.25 C ATOM 113 C HIS A 10 -5.626 -0.252 -1.728 1.00 64.23 C ATOM 114 O HIS A 10 -6.685 -0.876 -1.705 1.00 14.23 O ATOM 115 CB HIS A 10 -4.409 -2.419 -2.009 1.00 72.33 C ATOM 116 CG HIS A 10 -3.232 -3.159 -2.568 1.00 3.13 C ATOM 117 ND1 HIS A 10 -2.431 -2.651 -3.570 1.00 24.43 N ATOM 118 CD2 HIS A 10 -2.720 -4.373 -2.258 1.00 12.40 C ATOM 119 CE1 HIS A 10 -1.480 -3.524 -3.853 1.00 71.21 C ATOM 120 NE2 HIS A 10 -1.633 -4.576 -3.070 1.00 62.50 N ATOM 0 H HIS A 10 -3.023 -0.705 -0.612 1.00 60.35 H new ATOM 0 HA HIS A 10 -4.242 -0.708 -3.296 1.00 13.25 H new ATOM 0 HB2 HIS A 10 -4.480 -2.619 -0.940 1.00 72.33 H new ATOM 0 HB3 HIS A 10 -5.320 -2.804 -2.466 1.00 72.33 H new ATOM 0 HD2 HIS A 10 -3.097 -5.055 -1.510 1.00 12.40 H new ATOM 0 HE1 HIS A 10 -0.709 -3.398 -4.598 1.00 71.21 H new ATOM 0 HE2 HIS A 10 -1.039 -5.405 -3.069 1.00 62.50 H new HETATM 127 N DPN A 11 -5.519 1.011 -1.325 1.00 14.32 N HETATM 128 CA DPN A 11 -6.672 1.752 -0.823 1.00 74.44 C HETATM 129 C DPN A 11 -6.711 1.728 0.701 1.00 54.31 C HETATM 130 O DPN A 11 -5.868 2.331 1.364 1.00 65.54 O HETATM 131 CB DPN A 11 -6.631 3.197 -1.323 1.00 51.11 C HETATM 132 CG DPN A 11 -7.880 3.973 -1.017 1.00 12.35 C HETATM 133 CD1 DPN A 11 -7.858 5.019 -0.110 1.00 42.34 C HETATM 134 CD2 DPN A 11 -9.079 3.653 -1.634 1.00 35.30 C HETATM 135 CE1 DPN A 11 -9.006 5.735 0.175 1.00 70.11 C HETATM 136 CE2 DPN A 11 -10.231 4.364 -1.354 1.00 42.33 C HETATM 137 CZ DPN A 11 -10.193 5.407 -0.449 1.00 50.21 C HETATM 0 HZ DPN A 11 -11.099 5.971 -0.228 1.00 50.21 H new HETATM 0 HE2 DPN A 11 -11.168 4.102 -1.846 1.00 42.33 H new HETATM 0 HE1 DPN A 11 -8.974 6.557 0.891 1.00 70.11 H new HETATM 0 HD2 DPN A 11 -9.114 2.831 -2.349 1.00 35.30 H new HETATM 0 HD1 DPN A 11 -6.923 5.281 0.386 1.00 42.34 H new HETATM 0 HB3 DPN A 11 -5.778 3.705 -0.873 1.00 51.11 H new HETATM 0 HB2 DPN A 11 -6.469 3.196 -2.401 1.00 51.11 H new HETATM 0 HA DPN A 11 -7.575 1.271 -1.198 1.00 74.44 H new ATOM 147 N ARG A 12 -7.698 1.027 1.252 1.00 75.42 N ATOM 148 CA ARG A 12 -7.849 0.925 2.697 1.00 24.43 C ATOM 149 C ARG A 12 -7.704 -0.523 3.159 1.00 11.31 C ATOM 150 O ARG A 12 -8.391 -0.962 4.081 1.00 12.32 O ATOM 151 CB ARG A 12 -9.208 1.476 3.129 1.00 24.14 C ATOM 152 CG ARG A 12 -9.309 2.989 3.033 1.00 0.33 C ATOM 153 CD ARG A 12 -10.757 3.453 3.071 1.00 42.13 C ATOM 154 NE ARG A 12 -11.460 3.159 1.824 1.00 21.44 N ATOM 155 CZ ARG A 12 -12.770 3.309 1.666 1.00 32.25 C ATOM 156 NH1 ARG A 12 -13.336 3.018 0.501 1.00 11.52 N ATOM 157 NH2 ARG A 12 -13.517 3.749 2.670 1.00 24.51 N ATOM 0 H ARG A 12 -8.405 0.522 0.718 1.00 75.42 H new ATOM 0 HA ARG A 12 -7.060 1.517 3.162 1.00 24.43 H new ATOM 0 HB2 ARG A 12 -9.986 1.028 2.510 1.00 24.14 H new ATOM 0 HB3 ARG A 12 -9.404 1.172 4.157 1.00 24.14 H new ATOM 0 HG2 ARG A 12 -8.758 3.445 3.856 1.00 0.33 H new ATOM 0 HG3 ARG A 12 -8.841 3.328 2.109 1.00 0.33 H new ATOM 0 HD2 ARG A 12 -11.271 2.967 3.900 1.00 42.13 H new ATOM 0 HD3 ARG A 12 -10.789 4.526 3.261 1.00 42.13 H new ATOM 0 HE ARG A 12 -10.915 2.820 1.032 1.00 21.44 H new ATOM 0 HH11 ARG A 12 -12.765 2.679 -0.273 1.00 11.52 H new ATOM 0 HH12 ARG A 12 -14.342 3.133 0.380 1.00 11.52 H new ATOM 0 HH21 ARG A 12 -13.085 3.973 3.567 1.00 24.51 H new ATOM 0 HH22 ARG A 12 -14.523 3.863 2.545 1.00 24.51 H new ATOM 168 N TRP A 13 -6.809 -1.259 2.509 1.00 25.13 N ATOM 169 CA TRP A 13 -6.576 -2.657 2.853 1.00 53.02 C ATOM 170 C TRP A 13 -5.172 -2.852 3.416 1.00 73.22 C ATOM 171 O TRP A 13 -5.006 -3.309 4.547 1.00 23.45 O ATOM 172 CB TRP A 13 -6.774 -3.544 1.624 1.00 34.11 C ATOM 173 CG TRP A 13 -7.224 -4.934 1.960 1.00 33.10 C ATOM 174 CD1 TRP A 13 -6.579 -6.100 1.662 1.00 63.33 C ATOM 175 CD2 TRP A 13 -8.419 -5.302 2.658 1.00 50.52 C ATOM 176 NE1 TRP A 13 -7.300 -7.171 2.131 1.00 14.33 N ATOM 177 CE2 TRP A 13 -8.432 -6.708 2.747 1.00 5.33 C ATOM 178 CE3 TRP A 13 -9.477 -4.581 3.218 1.00 11.23 C ATOM 179 CZ2 TRP A 13 -9.464 -7.403 3.374 1.00 50.11 C ATOM 180 CZ3 TRP A 13 -10.500 -5.273 3.839 1.00 34.34 C ATOM 181 CH2 TRP A 13 -10.487 -6.672 3.913 1.00 32.01 C ATOM 0 H TRP A 13 -6.234 -0.911 1.742 1.00 25.13 H new ATOM 0 HA TRP A 13 -7.297 -2.943 3.619 1.00 53.02 H new ATOM 0 HB2 TRP A 13 -7.509 -3.081 0.966 1.00 34.11 H new ATOM 0 HB3 TRP A 13 -5.838 -3.597 1.069 1.00 34.11 H new ATOM 0 HD1 TRP A 13 -5.639 -6.170 1.135 1.00 63.33 H new ATOM 0 HE1 TRP A 13 -7.035 -8.151 2.036 1.00 14.33 H new ATOM 0 HE3 TRP A 13 -9.495 -3.502 3.167 1.00 11.23 H new ATOM 0 HZ2 TRP A 13 -9.457 -8.481 3.432 1.00 50.11 H new ATOM 0 HZ3 TRP A 13 -11.323 -4.726 4.274 1.00 34.34 H new ATOM 0 HH2 TRP A 13 -11.301 -7.184 4.405 1.00 32.01 H new ATOM 191 N ARG A 14 -4.167 -2.505 2.620 1.00 73.22 N ATOM 192 CA ARG A 14 -2.777 -2.644 3.039 1.00 14.11 C ATOM 193 C ARG A 14 -1.929 -1.495 2.503 1.00 74.13 C ATOM 194 O ARG A 14 -2.284 -0.861 1.508 1.00 12.34 O ATOM 195 CB ARG A 14 -2.207 -3.980 2.557 1.00 53.30 C ATOM 196 CG ARG A 14 -3.000 -5.187 3.035 1.00 44.24 C ATOM 197 CD ARG A 14 -2.528 -6.464 2.359 1.00 72.05 C ATOM 198 NE ARG A 14 -1.097 -6.688 2.547 1.00 32.23 N ATOM 199 CZ ARG A 14 -0.397 -7.586 1.862 1.00 51.24 C ATOM 200 NH1 ARG A 14 0.902 -7.731 2.091 1.00 74.03 N ATOM 201 NH2 ARG A 14 -0.994 -8.340 0.948 1.00 64.15 N ATOM 0 H ARG A 14 -4.289 -2.125 1.681 1.00 73.22 H new ATOM 0 HA ARG A 14 -2.749 -2.616 4.128 1.00 14.11 H new ATOM 0 HB2 ARG A 14 -2.179 -3.982 1.467 1.00 53.30 H new ATOM 0 HB3 ARG A 14 -1.177 -4.072 2.902 1.00 53.30 H new ATOM 0 HG2 ARG A 14 -2.898 -5.287 4.116 1.00 44.24 H new ATOM 0 HG3 ARG A 14 -4.059 -5.034 2.828 1.00 44.24 H new ATOM 0 HD2 ARG A 14 -3.083 -7.312 2.760 1.00 72.05 H new ATOM 0 HD3 ARG A 14 -2.750 -6.413 1.293 1.00 72.05 H new ATOM 0 HE ARG A 14 -0.608 -6.124 3.242 1.00 32.23 H new ATOM 0 HH11 ARG A 14 1.364 -7.153 2.793 1.00 74.03 H new ATOM 0 HH12 ARG A 14 1.439 -8.421 1.565 1.00 74.03 H new ATOM 0 HH21 ARG A 14 -1.992 -8.231 0.770 1.00 64.15 H new ATOM 0 HH22 ARG A 14 -0.455 -9.029 0.423 1.00 64.15 H new TER 212 ARG A 14