USER MOD reduce.3.24.130724 H: found=0, std=0, add=88, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 89 hydrogens (2 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 Set 1.1: A 1 SER N :NH3+ -111:sc= 0.0492 (180deg=0) USER MOD Set 1.2: A 12 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0294) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 HIS : no HD1:sc= -0.089 X(o=-0.089,f=-0.061) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -7.013 -0.446 -7.756 1.00 0.00 N ATOM 2 CA SER A 1 -6.331 0.806 -7.383 1.00 0.00 C ATOM 3 C SER A 1 -4.823 0.700 -7.590 1.00 0.00 C ATOM 4 O SER A 1 -4.261 -0.392 -7.502 1.00 0.00 O ATOM 5 CB SER A 1 -6.646 1.184 -5.930 1.00 0.00 C ATOM 6 OG SER A 1 -6.071 2.431 -5.589 1.00 0.00 O ATOM 0 H1 SER A 1 -7.579 -0.291 -8.615 1.00 0.00 H new ATOM 0 H2 SER A 1 -6.305 -1.186 -7.937 1.00 0.00 H new ATOM 0 H3 SER A 1 -7.637 -0.746 -6.980 1.00 0.00 H new ATOM 0 HA SER A 1 -6.706 1.594 -8.037 1.00 0.00 H new ATOM 0 HB2 SER A 1 -7.726 1.228 -5.789 1.00 0.00 H new ATOM 0 HB3 SER A 1 -6.268 0.411 -5.260 1.00 0.00 H new ATOM 0 HG SER A 1 -6.289 2.648 -4.658 1.00 0.00 H new ATOM 14 N CYS A 2 -4.175 1.847 -7.832 1.00 0.00 N ATOM 15 CA CYS A 2 -2.726 1.952 -7.838 1.00 0.00 C ATOM 16 C CYS A 2 -2.207 2.239 -6.431 1.00 0.00 C ATOM 17 O CYS A 2 -2.933 2.730 -5.566 1.00 0.00 O ATOM 18 CB CYS A 2 -2.236 2.989 -8.853 1.00 0.00 C ATOM 19 SG CYS A 2 -2.005 2.465 -10.579 1.00 0.00 S ATOM 0 H CYS A 2 -4.651 2.727 -8.029 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.318 0.993 -8.156 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.944 3.818 -8.849 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.284 3.381 -8.494 1.00 0.00 H new ATOM 24 N HIS A 3 -0.938 1.882 -6.227 1.00 0.00 N ATOM 25 CA HIS A 3 -0.223 1.888 -4.964 1.00 0.00 C ATOM 26 C HIS A 3 1.270 1.895 -5.292 1.00 0.00 C ATOM 27 O HIS A 3 1.659 1.522 -6.399 1.00 0.00 O ATOM 28 CB HIS A 3 -0.600 0.636 -4.160 1.00 0.00 C ATOM 29 CG HIS A 3 -0.373 -0.648 -4.922 1.00 0.00 C ATOM 30 ND1 HIS A 3 -1.377 -1.220 -5.705 1.00 0.00 N ATOM 31 CD2 HIS A 3 0.769 -1.394 -5.053 1.00 0.00 C ATOM 32 CE1 HIS A 3 -0.792 -2.266 -6.294 1.00 0.00 C ATOM 33 NE2 HIS A 3 0.493 -2.415 -5.937 1.00 0.00 N ATOM 0 H HIS A 3 -0.349 1.561 -6.996 1.00 0.00 H new ATOM 0 HA HIS A 3 -0.478 2.761 -4.363 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -0.017 0.613 -3.240 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -1.649 0.699 -3.871 1.00 0.00 H new ATOM 0 HD2 HIS A 3 1.711 -1.215 -4.556 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -1.300 -2.923 -6.985 1.00 0.00 H new ATOM 0 HE2 HIS A 3 1.137 -3.139 -6.256 1.00 0.00 H new ATOM 41 N PHE A 4 2.121 2.303 -4.344 1.00 0.00 N ATOM 42 CA PHE A 4 3.557 2.255 -4.569 1.00 0.00 C ATOM 43 C PHE A 4 4.032 0.801 -4.543 1.00 0.00 C ATOM 44 O PHE A 4 3.731 0.070 -3.601 1.00 0.00 O ATOM 45 CB PHE A 4 4.314 3.100 -3.541 1.00 0.00 C ATOM 46 CG PHE A 4 5.806 3.114 -3.813 1.00 0.00 C ATOM 47 CD1 PHE A 4 6.307 3.870 -4.890 1.00 0.00 C ATOM 48 CD2 PHE A 4 6.652 2.207 -3.145 1.00 0.00 C ATOM 49 CE1 PHE A 4 7.649 3.734 -5.284 1.00 0.00 C ATOM 50 CE2 PHE A 4 7.993 2.068 -3.544 1.00 0.00 C ATOM 51 CZ PHE A 4 8.491 2.830 -4.615 1.00 0.00 C ATOM 0 H PHE A 4 1.841 2.663 -3.432 1.00 0.00 H new ATOM 0 HA PHE A 4 3.769 2.680 -5.550 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.932 4.121 -3.557 1.00 0.00 H new ATOM 0 HB3 PHE A 4 4.130 2.707 -2.541 1.00 0.00 H new ATOM 0 HD1 PHE A 4 5.658 4.556 -5.415 1.00 0.00 H new ATOM 0 HD2 PHE A 4 6.270 1.617 -2.325 1.00 0.00 H new ATOM 0 HE1 PHE A 4 8.034 4.325 -6.102 1.00 0.00 H new ATOM 0 HE2 PHE A 4 8.641 1.375 -3.027 1.00 0.00 H new ATOM 0 HZ PHE A 4 9.520 2.721 -4.923 1.00 0.00 H new ATOM 61 N GLY A 5 4.772 0.394 -5.579 1.00 0.00 N ATOM 62 CA GLY A 5 5.299 -0.950 -5.735 1.00 0.00 C ATOM 63 C GLY A 5 6.618 -0.923 -6.511 1.00 0.00 C ATOM 64 O GLY A 5 7.195 0.148 -6.703 1.00 0.00 O ATOM 0 H GLY A 5 5.023 1.013 -6.349 1.00 0.00 H new ATOM 0 HA2 GLY A 5 5.456 -1.401 -4.755 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.574 -1.572 -6.260 1.00 0.00 H new ATOM 68 N PRO A 6 7.105 -2.097 -6.951 1.00 0.00 N ATOM 69 CA PRO A 6 8.379 -2.265 -7.638 1.00 0.00 C ATOM 70 C PRO A 6 8.576 -1.307 -8.814 1.00 0.00 C ATOM 71 O PRO A 6 9.615 -0.656 -8.904 1.00 0.00 O ATOM 72 CB PRO A 6 8.415 -3.731 -8.082 1.00 0.00 C ATOM 73 CG PRO A 6 7.578 -4.424 -7.010 1.00 0.00 C ATOM 74 CD PRO A 6 6.488 -3.393 -6.718 1.00 0.00 C ATOM 0 HA PRO A 6 9.203 -2.019 -6.968 1.00 0.00 H new ATOM 0 HB2 PRO A 6 7.990 -3.864 -9.077 1.00 0.00 H new ATOM 0 HB3 PRO A 6 9.433 -4.120 -8.116 1.00 0.00 H new ATOM 0 HG2 PRO A 6 7.160 -5.365 -7.368 1.00 0.00 H new ATOM 0 HG3 PRO A 6 8.167 -4.654 -6.122 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.625 -3.539 -7.368 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.132 -3.479 -5.691 1.00 0.00 H new ATOM 82 N LEU A 7 7.576 -1.208 -9.699 1.00 0.00 N ATOM 83 CA LEU A 7 7.637 -0.378 -10.895 1.00 0.00 C ATOM 84 C LEU A 7 6.903 0.937 -10.629 1.00 0.00 C ATOM 85 O LEU A 7 5.948 1.284 -11.323 1.00 0.00 O ATOM 86 CB LEU A 7 7.052 -1.142 -12.095 1.00 0.00 C ATOM 87 CG LEU A 7 7.729 -2.498 -12.364 1.00 0.00 C ATOM 88 CD1 LEU A 7 7.050 -3.165 -13.566 1.00 0.00 C ATOM 89 CD2 LEU A 7 9.229 -2.353 -12.645 1.00 0.00 C ATOM 0 H LEU A 7 6.694 -1.710 -9.598 1.00 0.00 H new ATOM 0 HA LEU A 7 8.672 -0.141 -11.141 1.00 0.00 H new ATOM 0 HB2 LEU A 7 5.988 -1.306 -11.924 1.00 0.00 H new ATOM 0 HB3 LEU A 7 7.140 -0.521 -12.986 1.00 0.00 H new ATOM 0 HG LEU A 7 7.621 -3.109 -11.468 1.00 0.00 H new ATOM 0 HD11 LEU A 7 7.523 -4.127 -13.764 1.00 0.00 H new ATOM 0 HD12 LEU A 7 5.993 -3.319 -13.348 1.00 0.00 H new ATOM 0 HD13 LEU A 7 7.150 -2.524 -14.442 1.00 0.00 H new ATOM 0 HD21 LEU A 7 9.662 -3.337 -12.829 1.00 0.00 H new ATOM 0 HD22 LEU A 7 9.376 -1.723 -13.522 1.00 0.00 H new ATOM 0 HD23 LEU A 7 9.718 -1.897 -11.784 1.00 0.00 H new ATOM 101 N GLY A 8 7.375 1.674 -9.616 1.00 0.00 N ATOM 102 CA GLY A 8 6.863 2.985 -9.257 1.00 0.00 C ATOM 103 C GLY A 8 5.424 2.895 -8.757 1.00 0.00 C ATOM 104 O GLY A 8 5.174 2.319 -7.702 1.00 0.00 O ATOM 0 H GLY A 8 8.139 1.362 -9.016 1.00 0.00 H new ATOM 0 HA2 GLY A 8 7.493 3.426 -8.484 1.00 0.00 H new ATOM 0 HA3 GLY A 8 6.910 3.647 -10.122 1.00 0.00 H new ATOM 108 N TRP A 9 4.486 3.475 -9.514 1.00 0.00 N ATOM 109 CA TRP A 9 3.073 3.536 -9.171 1.00 0.00 C ATOM 110 C TRP A 9 2.348 2.388 -9.879 1.00 0.00 C ATOM 111 O TRP A 9 1.962 2.511 -11.040 1.00 0.00 O ATOM 112 CB TRP A 9 2.541 4.924 -9.552 1.00 0.00 C ATOM 113 CG TRP A 9 1.178 5.279 -9.041 1.00 0.00 C ATOM 114 CD1 TRP A 9 0.123 5.639 -9.805 1.00 0.00 C ATOM 115 CD2 TRP A 9 0.715 5.370 -7.658 1.00 0.00 C ATOM 116 NE1 TRP A 9 -0.957 5.947 -9.005 1.00 0.00 N ATOM 117 CE2 TRP A 9 -0.649 5.787 -7.668 1.00 0.00 C ATOM 118 CE3 TRP A 9 1.307 5.151 -6.394 1.00 0.00 C ATOM 119 CZ2 TRP A 9 -1.394 5.949 -6.491 1.00 0.00 C ATOM 120 CZ3 TRP A 9 0.572 5.321 -5.207 1.00 0.00 C ATOM 121 CH2 TRP A 9 -0.779 5.706 -5.253 1.00 0.00 C ATOM 0 H TRP A 9 4.701 3.925 -10.404 1.00 0.00 H new ATOM 0 HA TRP A 9 2.903 3.408 -8.102 1.00 0.00 H new ATOM 0 HB2 TRP A 9 3.247 5.671 -9.190 1.00 0.00 H new ATOM 0 HB3 TRP A 9 2.528 4.998 -10.639 1.00 0.00 H new ATOM 0 HD1 TRP A 9 0.125 5.680 -10.884 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -1.865 6.253 -9.355 1.00 0.00 H new ATOM 0 HE3 TRP A 9 2.342 4.848 -6.338 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -2.428 6.257 -6.537 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 1.049 5.154 -4.253 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -1.342 5.815 -4.338 1.00 0.00 H new ATOM 132 N VAL A 10 2.199 1.260 -9.175 1.00 0.00 N ATOM 133 CA VAL A 10 1.734 -0.010 -9.717 1.00 0.00 C ATOM 134 C VAL A 10 0.254 -0.197 -9.392 1.00 0.00 C ATOM 135 O VAL A 10 -0.133 -0.035 -8.240 1.00 0.00 O ATOM 136 CB VAL A 10 2.561 -1.152 -9.093 1.00 0.00 C ATOM 137 CG1 VAL A 10 2.113 -2.521 -9.624 1.00 0.00 C ATOM 138 CG2 VAL A 10 4.054 -0.972 -9.388 1.00 0.00 C ATOM 0 H VAL A 10 2.408 1.211 -8.178 1.00 0.00 H new ATOM 0 HA VAL A 10 1.859 -0.019 -10.800 1.00 0.00 H new ATOM 0 HB VAL A 10 2.394 -1.114 -8.017 1.00 0.00 H new ATOM 0 HG11 VAL A 10 2.716 -3.304 -9.165 1.00 0.00 H new ATOM 0 HG12 VAL A 10 1.063 -2.680 -9.379 1.00 0.00 H new ATOM 0 HG13 VAL A 10 2.242 -2.552 -10.706 1.00 0.00 H new ATOM 0 HG21 VAL A 10 4.615 -1.790 -8.937 1.00 0.00 H new ATOM 0 HG22 VAL A 10 4.215 -0.973 -10.466 1.00 0.00 H new ATOM 0 HG23 VAL A 10 4.396 -0.025 -8.971 1.00 0.00 H new ATOM 148 N CYS A 11 -0.551 -0.583 -10.392 1.00 0.00 N ATOM 149 CA CYS A 11 -1.936 -1.013 -10.226 1.00 0.00 C ATOM 150 C CYS A 11 -2.001 -2.538 -10.248 1.00 0.00 C ATOM 151 O CYS A 11 -1.343 -3.182 -11.064 1.00 0.00 O ATOM 152 CB CYS A 11 -2.831 -0.417 -11.323 1.00 0.00 C ATOM 153 SG CYS A 11 -3.559 1.225 -11.031 1.00 0.00 S ATOM 0 H CYS A 11 -0.242 -0.603 -11.364 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.305 -0.652 -9.266 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.245 -0.364 -12.241 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.647 -1.117 -11.506 1.00 0.00 H new ATOM 158 N LYS A 12 -2.823 -3.104 -9.355 1.00 0.00 N ATOM 159 CA LYS A 12 -3.085 -4.534 -9.265 1.00 0.00 C ATOM 160 C LYS A 12 -4.129 -4.939 -10.313 1.00 0.00 C ATOM 161 O LYS A 12 -5.231 -5.370 -9.984 1.00 0.00 O ATOM 162 CB LYS A 12 -3.482 -4.922 -7.828 1.00 0.00 C ATOM 163 CG LYS A 12 -4.551 -4.015 -7.199 1.00 0.00 C ATOM 164 CD LYS A 12 -5.009 -4.588 -5.853 1.00 0.00 C ATOM 165 CE LYS A 12 -5.982 -3.643 -5.140 1.00 0.00 C ATOM 166 NZ LYS A 12 -7.238 -3.476 -5.891 1.00 0.00 N ATOM 0 H LYS A 12 -3.334 -2.560 -8.660 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.176 -5.092 -9.490 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.849 -5.948 -7.830 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -2.591 -4.903 -7.200 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.149 -3.012 -7.057 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.403 -3.925 -7.873 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.489 -5.553 -6.012 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -4.141 -4.765 -5.218 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.203 -4.032 -4.146 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.509 -2.671 -5.004 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -7.907 -2.913 -5.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.044 -2.988 -6.788 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -7.652 -4.410 -6.087 1.00 0.00 H new HETATM 180 N NH2 A 13 -3.774 -4.805 -11.592 1.00 0.00 N TER 183 NH2 A 13