USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=4 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 180:sc= 0.544 USER MOD Set 1.2: A 5 SER OG : rot -86:sc= -0.643 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= -0.221 X(o=-0.22,f=-0.075) 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 -2.190 -1.591 3.406 1.00 0.00 N ATOM 25 CA THR A 3 -3.314 -0.856 3.973 1.00 0.00 C ATOM 26 C THR A 3 -3.548 0.448 3.216 1.00 0.00 C ATOM 27 O THR A 3 -2.966 0.675 2.156 1.00 0.00 O ATOM 28 CB THR A 3 -3.064 -0.563 5.453 1.00 0.00 C ATOM 29 OG1 THR A 3 -2.078 0.443 5.606 1.00 0.00 O ATOM 30 CG2 THR A 3 -2.605 -1.776 6.235 1.00 0.00 C ATOM 0 HA THR A 3 -4.206 -1.475 3.879 1.00 0.00 H new ATOM 0 HB THR A 3 -4.026 -0.238 5.849 1.00 0.00 H new ATOM 0 HG1 THR A 3 -1.933 0.617 6.560 1.00 0.00 H new ATOM 0 HG21 THR A 3 -2.446 -1.498 7.277 1.00 0.00 H new ATOM 0 HG22 THR A 3 -3.366 -2.554 6.179 1.00 0.00 H new ATOM 0 HG23 THR A 3 -1.672 -2.150 5.813 1.00 0.00 H new ATOM 38 N LYS A 4 -4.406 1.301 3.767 1.00 0.00 N ATOM 39 CA LYS A 4 -4.718 2.582 3.144 1.00 0.00 C ATOM 40 C LYS A 4 -3.897 3.707 3.769 1.00 0.00 C ATOM 41 O LYS A 4 -4.396 4.812 3.980 1.00 0.00 O ATOM 42 CB LYS A 4 -6.212 2.887 3.279 1.00 0.00 C ATOM 43 CG LYS A 4 -6.748 3.801 2.189 1.00 0.00 C ATOM 44 CD LYS A 4 -6.741 3.116 0.834 1.00 0.00 C ATOM 45 CE LYS A 4 -6.347 4.078 -0.275 1.00 0.00 C ATOM 46 NZ LYS A 4 -7.418 5.074 -0.552 1.00 0.00 N ATOM 0 H LYS A 4 -4.898 1.128 4.644 1.00 0.00 H new ATOM 0 HA LYS A 4 -4.462 2.516 2.087 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -6.768 1.950 3.262 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -6.394 3.348 4.250 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -7.764 4.108 2.437 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -6.144 4.707 2.143 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -6.046 2.277 0.853 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -7.730 2.706 0.627 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -5.431 4.598 0.004 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -6.130 3.516 -1.183 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -7.111 5.711 -1.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -8.285 4.579 -0.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -7.607 5.628 0.307 1.00 0.00 H new ATOM 60 N SER A 5 -2.634 3.417 4.063 1.00 0.00 N ATOM 61 CA SER A 5 -1.745 4.403 4.664 1.00 0.00 C ATOM 62 C SER A 5 -1.098 5.279 3.596 1.00 0.00 C ATOM 63 O SER A 5 -1.123 4.952 2.410 1.00 0.00 O ATOM 64 CB SER A 5 -0.662 3.707 5.492 1.00 0.00 C ATOM 65 OG SER A 5 -0.173 2.555 4.827 1.00 0.00 O ATOM 0 H SER A 5 -2.204 2.508 3.895 1.00 0.00 H new ATOM 0 HA SER A 5 -2.341 5.040 5.317 1.00 0.00 H new ATOM 0 HB2 SER A 5 0.159 4.399 5.678 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.068 3.425 6.464 1.00 0.00 H new ATOM 0 HG SER A 5 -0.741 1.786 5.044 1.00 0.00 H new ATOM 71 N ILE A 6 -0.520 6.395 4.028 1.00 0.00 N ATOM 72 CA ILE A 6 0.136 7.323 3.113 1.00 0.00 C ATOM 73 C ILE A 6 1.549 7.665 3.600 1.00 0.00 C ATOM 74 O ILE A 6 1.706 8.503 4.488 1.00 0.00 O ATOM 75 CB ILE A 6 -0.671 8.628 2.968 1.00 0.00 C ATOM 76 CG1 ILE A 6 -2.139 8.316 2.672 1.00 0.00 C ATOM 77 CG2 ILE A 6 -0.076 9.500 1.873 1.00 0.00 C ATOM 78 CD1 ILE A 6 -2.352 7.619 1.347 1.00 0.00 C ATOM 0 H ILE A 6 -0.492 6.679 5.007 1.00 0.00 H new ATOM 0 HA ILE A 6 0.195 6.829 2.143 1.00 0.00 H new ATOM 0 HB ILE A 6 -0.619 9.176 3.909 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -2.538 7.691 3.471 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -2.709 9.245 2.680 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -0.657 10.418 1.783 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.955 9.747 2.125 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -0.099 8.961 0.926 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -3.416 7.429 1.203 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -1.984 8.252 0.540 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -1.810 6.673 1.342 1.00 0.00 H new ATOM 90 N PRO A 7 2.607 7.031 3.037 1.00 0.00 N ATOM 91 CA PRO A 7 2.496 6.019 1.972 1.00 0.00 C ATOM 92 C PRO A 7 1.904 4.702 2.476 1.00 0.00 C ATOM 93 O PRO A 7 1.717 4.520 3.679 1.00 0.00 O ATOM 94 CB PRO A 7 3.944 5.814 1.524 1.00 0.00 C ATOM 95 CG PRO A 7 4.758 6.167 2.718 1.00 0.00 C ATOM 96 CD PRO A 7 4.012 7.271 3.415 1.00 0.00 C ATOM 0 HA PRO A 7 1.828 6.343 1.174 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.121 4.784 1.213 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.190 6.450 0.674 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.883 5.305 3.374 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.756 6.494 2.427 1.00 0.00 H new ATOM 0 HD2 PRO A 7 4.150 7.228 4.495 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.353 8.254 3.089 1.00 0.00 H new ATOM 104 N PRO A 8 1.598 3.757 1.561 1.00 0.00 N ATOM 105 CA PRO A 8 1.026 2.460 1.935 1.00 0.00 C ATOM 106 C PRO A 8 2.056 1.536 2.576 1.00 0.00 C ATOM 107 O PRO A 8 3.250 1.626 2.290 1.00 0.00 O ATOM 108 CB PRO A 8 0.552 1.886 0.600 1.00 0.00 C ATOM 109 CG PRO A 8 1.453 2.498 -0.414 1.00 0.00 C ATOM 110 CD PRO A 8 1.782 3.875 0.097 1.00 0.00 C ATOM 0 HA PRO A 8 0.234 2.561 2.677 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.623 0.798 0.589 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -0.491 2.139 0.408 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.357 1.903 -0.541 1.00 0.00 H new ATOM 0 HG3 PRO A 8 0.966 2.550 -1.388 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.802 4.164 -0.157 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.122 4.630 -0.330 1.00 0.00 H new ATOM 118 N GLN A 9 1.586 0.647 3.446 1.00 0.00 N ATOM 119 CA GLN A 9 2.467 -0.294 4.128 1.00 0.00 C ATOM 120 C GLN A 9 1.870 -1.698 4.129 1.00 0.00 C ATOM 121 O GLN A 9 0.678 -1.876 4.382 1.00 0.00 O ATOM 122 CB GLN A 9 2.722 0.165 5.566 1.00 0.00 C ATOM 123 CG GLN A 9 3.939 1.062 5.711 1.00 0.00 C ATOM 124 CD GLN A 9 4.662 0.855 7.027 1.00 0.00 C ATOM 125 OE1 GLN A 9 4.919 1.806 7.764 1.00 0.00 O ATOM 126 NE2 GLN A 9 4.996 -0.395 7.329 1.00 0.00 N ATOM 0 H GLN A 9 0.601 0.559 3.695 1.00 0.00 H new ATOM 0 HA GLN A 9 3.414 -0.322 3.588 1.00 0.00 H new ATOM 0 HB2 GLN A 9 1.843 0.697 5.930 1.00 0.00 H new ATOM 0 HB3 GLN A 9 2.849 -0.712 6.201 1.00 0.00 H new ATOM 0 HG2 GLN A 9 4.628 0.870 4.888 1.00 0.00 H new ATOM 0 HG3 GLN A 9 3.629 2.104 5.631 1.00 0.00 H new ATOM 0 HE21 GLN A 9 4.763 -1.154 6.689 1.00 0.00 H new ATOM 0 HE22 GLN A 9 5.485 -0.596 8.201 1.00 0.00 H new ATOM 135 N CYS A 10 2.707 -2.693 3.849 1.00 0.00 N ATOM 136 CA CYS A 10 2.259 -4.080 3.823 1.00 0.00 C ATOM 137 C CYS A 10 2.760 -4.833 5.051 1.00 0.00 C ATOM 138 O CYS A 10 3.900 -4.654 5.479 1.00 0.00 O ATOM 139 CB CYS A 10 2.749 -4.777 2.553 1.00 0.00 C ATOM 140 SG CYS A 10 1.715 -4.464 1.086 1.00 0.00 S ATOM 0 H CYS A 10 3.697 -2.564 3.638 1.00 0.00 H new ATOM 0 HA CYS A 10 1.169 -4.082 3.831 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.768 -4.451 2.342 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.789 -5.851 2.733 1.00 0.00 H new ATOM 0 HG CYS A 10 2.211 -5.094 0.063 1.00 0.00 H new ATOM 145 N TYR A 11 1.901 -5.674 5.612 1.00 0.00 N ATOM 146 CA TYR A 11 2.255 -6.455 6.792 1.00 0.00 C ATOM 147 C TYR A 11 2.568 -7.899 6.416 1.00 0.00 C ATOM 148 O TYR A 11 3.620 -8.409 6.856 1.00 0.00 O ATOM 149 CB TYR A 11 1.119 -6.415 7.816 1.00 0.00 C ATOM 150 CG TYR A 11 1.200 -5.240 8.764 1.00 0.00 C ATOM 151 CD1 TYR A 11 1.271 -3.938 8.283 1.00 0.00 C ATOM 152 CD2 TYR A 11 1.204 -5.432 10.140 1.00 0.00 C ATOM 153 CE1 TYR A 11 1.344 -2.861 9.145 1.00 0.00 C ATOM 154 CE2 TYR A 11 1.278 -4.360 11.009 1.00 0.00 C ATOM 155 CZ TYR A 11 1.348 -3.077 10.507 1.00 0.00 C ATOM 156 OH TYR A 11 1.421 -2.008 11.370 1.00 0.00 O ATOM 157 OXT TYR A 11 1.759 -8.509 5.686 1.00 0.00 O ATOM 0 H TYR A 11 0.954 -5.833 5.269 1.00 0.00 H new ATOM 0 HA TYR A 11 3.148 -6.014 7.234 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.166 -6.380 7.288 1.00 0.00 H new ATOM 0 HB3 TYR A 11 1.129 -7.339 8.394 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.269 -3.765 7.217 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.148 -6.435 10.537 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.398 -1.856 8.754 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.281 -4.526 12.076 1.00 0.00 H new ATOM 0 HH TYR A 11 1.412 -2.333 12.295 1.00 0.00 H new