USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 71 hydrogens (0 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 3 THR OG1 : rot 102:sc= 0.881 USER MOD Set 1.2: A 5 SER OG : rot 76:sc= 0.537 USER MOD Single : A 4 LYS NZ :NH3+ -109:sc= 0 (180deg=-0.528) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 CYS SG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 24 N THR A 3 -1.836 -1.654 3.718 1.00 0.00 N ATOM 25 CA THR A 3 -2.629 -0.689 4.469 1.00 0.00 C ATOM 26 C THR A 3 -2.996 0.507 3.596 1.00 0.00 C ATOM 27 O THR A 3 -2.204 0.945 2.761 1.00 0.00 O ATOM 28 CB THR A 3 -1.863 -0.217 5.705 1.00 0.00 C ATOM 29 OG1 THR A 3 -0.686 0.476 5.330 1.00 0.00 O ATOM 30 CG2 THR A 3 -1.455 -1.348 6.625 1.00 0.00 C ATOM 0 HA THR A 3 -3.548 -1.181 4.788 1.00 0.00 H new ATOM 0 HB THR A 3 -2.553 0.435 6.241 1.00 0.00 H new ATOM 0 HG1 THR A 3 -0.831 1.441 5.422 1.00 0.00 H new ATOM 0 HG21 THR A 3 -0.916 -0.944 7.482 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.345 -1.874 6.972 1.00 0.00 H new ATOM 0 HG23 THR A 3 -0.811 -2.042 6.085 1.00 0.00 H new ATOM 38 N LYS A 4 -4.202 1.030 3.792 1.00 0.00 N ATOM 39 CA LYS A 4 -4.673 2.174 3.021 1.00 0.00 C ATOM 40 C LYS A 4 -4.177 3.482 3.631 1.00 0.00 C ATOM 41 O LYS A 4 -4.961 4.279 4.151 1.00 0.00 O ATOM 42 CB LYS A 4 -6.202 2.169 2.947 1.00 0.00 C ATOM 43 CG LYS A 4 -6.781 0.854 2.449 1.00 0.00 C ATOM 44 CD LYS A 4 -8.287 0.797 2.650 1.00 0.00 C ATOM 45 CE LYS A 4 -9.020 1.609 1.595 1.00 0.00 C ATOM 46 NZ LYS A 4 -9.276 3.005 2.047 1.00 0.00 N ATOM 0 H LYS A 4 -4.871 0.680 4.478 1.00 0.00 H new ATOM 0 HA LYS A 4 -4.271 2.095 2.011 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -6.606 2.383 3.936 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -6.529 2.973 2.288 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -6.549 0.730 1.391 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -6.311 0.025 2.977 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -8.622 -0.240 2.610 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -8.538 1.175 3.641 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -8.432 1.627 0.677 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -9.967 1.125 1.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -10.291 3.128 2.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -8.738 3.192 2.917 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -8.978 3.670 1.305 1.00 0.00 H new ATOM 60 N SER A 5 -2.868 3.698 3.565 1.00 0.00 N ATOM 61 CA SER A 5 -2.263 4.909 4.109 1.00 0.00 C ATOM 62 C SER A 5 -1.193 5.454 3.170 1.00 0.00 C ATOM 63 O SER A 5 -0.762 4.772 2.241 1.00 0.00 O ATOM 64 CB SER A 5 -1.654 4.625 5.484 1.00 0.00 C ATOM 65 OG SER A 5 -0.559 3.733 5.382 1.00 0.00 O ATOM 0 H SER A 5 -2.205 3.050 3.140 1.00 0.00 H new ATOM 0 HA SER A 5 -3.046 5.661 4.212 1.00 0.00 H new ATOM 0 HB2 SER A 5 -1.325 5.559 5.939 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.413 4.200 6.141 1.00 0.00 H new ATOM 0 HG SER A 5 0.220 4.210 5.027 1.00 0.00 H new ATOM 71 N ILE A 6 -0.770 6.689 3.418 1.00 0.00 N ATOM 72 CA ILE A 6 0.250 7.330 2.595 1.00 0.00 C ATOM 73 C ILE A 6 1.460 7.742 3.446 1.00 0.00 C ATOM 74 O ILE A 6 1.370 8.698 4.217 1.00 0.00 O ATOM 75 CB ILE A 6 -0.307 8.583 1.884 1.00 0.00 C ATOM 76 CG1 ILE A 6 -1.614 8.254 1.159 1.00 0.00 C ATOM 77 CG2 ILE A 6 0.719 9.138 0.906 1.00 0.00 C ATOM 78 CD1 ILE A 6 -2.640 9.363 1.235 1.00 0.00 C ATOM 0 H ILE A 6 -1.118 7.267 4.183 1.00 0.00 H new ATOM 0 HA ILE A 6 0.559 6.601 1.846 1.00 0.00 H new ATOM 0 HB ILE A 6 -0.514 9.343 2.637 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -1.396 8.042 0.112 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -2.039 7.346 1.587 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.311 10.021 0.413 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.626 9.410 1.446 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.955 8.381 0.158 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -3.541 9.062 0.700 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.886 9.560 2.278 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -2.233 10.267 0.781 1.00 0.00 H new ATOM 90 N PRO A 7 2.614 7.040 3.334 1.00 0.00 N ATOM 91 CA PRO A 7 2.801 5.888 2.437 1.00 0.00 C ATOM 92 C PRO A 7 2.117 4.623 2.959 1.00 0.00 C ATOM 93 O PRO A 7 2.003 4.431 4.169 1.00 0.00 O ATOM 94 CB PRO A 7 4.317 5.703 2.418 1.00 0.00 C ATOM 95 CG PRO A 7 4.767 6.203 3.745 1.00 0.00 C ATOM 96 CD PRO A 7 3.843 7.338 4.096 1.00 0.00 C ATOM 0 HA PRO A 7 2.363 6.061 1.454 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.588 4.657 2.275 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.776 6.265 1.605 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.719 5.414 4.496 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.802 6.541 3.704 1.00 0.00 H new ATOM 0 HD2 PRO A 7 3.649 7.379 5.168 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.266 8.301 3.811 1.00 0.00 H new ATOM 104 N PRO A 8 1.653 3.735 2.054 1.00 0.00 N ATOM 105 CA PRO A 8 0.984 2.492 2.449 1.00 0.00 C ATOM 106 C PRO A 8 1.971 1.435 2.934 1.00 0.00 C ATOM 107 O PRO A 8 3.102 1.361 2.453 1.00 0.00 O ATOM 108 CB PRO A 8 0.305 2.039 1.159 1.00 0.00 C ATOM 109 CG PRO A 8 1.176 2.567 0.074 1.00 0.00 C ATOM 110 CD PRO A 8 1.741 3.867 0.584 1.00 0.00 C ATOM 0 HA PRO A 8 0.296 2.640 3.281 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.227 0.953 1.112 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -0.708 2.435 1.083 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.973 1.862 -0.163 1.00 0.00 H new ATOM 0 HG3 PRO A 8 0.606 2.723 -0.842 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.770 4.012 0.256 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.168 4.721 0.224 1.00 0.00 H new ATOM 118 N GLN A 9 1.536 0.618 3.889 1.00 0.00 N ATOM 119 CA GLN A 9 2.383 -0.436 4.438 1.00 0.00 C ATOM 120 C GLN A 9 1.850 -1.815 4.065 1.00 0.00 C ATOM 121 O GLN A 9 0.667 -2.104 4.247 1.00 0.00 O ATOM 122 CB GLN A 9 2.472 -0.304 5.960 1.00 0.00 C ATOM 123 CG GLN A 9 3.562 0.648 6.425 1.00 0.00 C ATOM 124 CD GLN A 9 3.428 1.015 7.890 1.00 0.00 C ATOM 125 OE1 GLN A 9 3.099 2.152 8.229 1.00 0.00 O ATOM 126 NE2 GLN A 9 3.683 0.052 8.767 1.00 0.00 N ATOM 0 H GLN A 9 0.603 0.665 4.298 1.00 0.00 H new ATOM 0 HA GLN A 9 3.380 -0.326 4.011 1.00 0.00 H new ATOM 0 HB2 GLN A 9 1.512 0.041 6.343 1.00 0.00 H new ATOM 0 HB3 GLN A 9 2.652 -1.288 6.392 1.00 0.00 H new ATOM 0 HG2 GLN A 9 4.536 0.189 6.257 1.00 0.00 H new ATOM 0 HG3 GLN A 9 3.528 1.555 5.822 1.00 0.00 H new ATOM 0 HE21 GLN A 9 3.953 -0.876 8.441 1.00 0.00 H new ATOM 0 HE22 GLN A 9 3.609 0.240 9.767 1.00 0.00 H new ATOM 135 N CYS A 10 2.730 -2.663 3.543 1.00 0.00 N ATOM 136 CA CYS A 10 2.348 -4.014 3.144 1.00 0.00 C ATOM 137 C CYS A 10 2.851 -5.042 4.153 1.00 0.00 C ATOM 138 O CYS A 10 3.839 -4.811 4.848 1.00 0.00 O ATOM 139 CB CYS A 10 2.902 -4.334 1.754 1.00 0.00 C ATOM 140 SG CYS A 10 2.473 -3.103 0.481 1.00 0.00 S ATOM 0 H CYS A 10 3.713 -2.439 3.386 1.00 0.00 H new ATOM 0 HA CYS A 10 1.260 -4.063 3.114 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.987 -4.413 1.817 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.529 -5.309 1.442 1.00 0.00 H new ATOM 0 HG CYS A 10 2.988 -3.459 -0.658 1.00 0.00 H new ATOM 145 N TYR A 11 2.164 -6.178 4.224 1.00 0.00 N ATOM 146 CA TYR A 11 2.542 -7.242 5.147 1.00 0.00 C ATOM 147 C TYR A 11 2.191 -8.612 4.573 1.00 0.00 C ATOM 148 O TYR A 11 1.331 -8.670 3.669 1.00 0.00 O ATOM 149 CB TYR A 11 1.846 -7.048 6.495 1.00 0.00 C ATOM 150 CG TYR A 11 2.590 -6.125 7.433 1.00 0.00 C ATOM 151 CD1 TYR A 11 3.716 -6.562 8.120 1.00 0.00 C ATOM 152 CD2 TYR A 11 2.168 -4.816 7.630 1.00 0.00 C ATOM 153 CE1 TYR A 11 4.398 -5.721 8.978 1.00 0.00 C ATOM 154 CE2 TYR A 11 2.845 -3.969 8.486 1.00 0.00 C ATOM 155 CZ TYR A 11 3.959 -4.426 9.159 1.00 0.00 C ATOM 156 OH TYR A 11 4.637 -3.587 10.011 1.00 0.00 O ATOM 157 OXT TYR A 11 2.779 -9.613 5.032 1.00 0.00 O ATOM 0 H TYR A 11 1.344 -6.385 3.654 1.00 0.00 H new ATOM 0 HA TYR A 11 3.621 -7.195 5.293 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.846 -6.650 6.324 1.00 0.00 H new ATOM 0 HB3 TYR A 11 1.725 -8.019 6.975 1.00 0.00 H new ATOM 0 HD1 TYR A 11 4.063 -7.575 7.981 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.296 -4.455 7.105 1.00 0.00 H new ATOM 0 HE1 TYR A 11 5.271 -6.076 9.505 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.504 -2.954 8.628 1.00 0.00 H new ATOM 0 HH TYR A 11 4.199 -2.710 10.024 1.00 0.00 H new