USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 78 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 5 GLN : amide:sc= -0.73 K(o=-1.6,f=-5!) USER MOD Set 1.2: A 10 HIS : no HD1:sc= -0.846 X(o=-1.6,f=-1.4) USER MOD Single : A 9 HIS : no HE2:sc= -2.46 X(o=-2.5,f=-2.5!) USER MOD ----------------------------------------------------------------- ATOM 22 N CYS A 2 -3.859 4.125 -0.119 1.00 0.00 N ATOM 23 CA CYS A 2 -2.785 3.297 0.503 1.00 0.00 C ATOM 24 C CYS A 2 -1.717 2.955 -0.538 1.00 0.00 C ATOM 25 O CYS A 2 -1.962 2.227 -1.480 1.00 0.00 O ATOM 26 CB CYS A 2 -3.469 2.018 1.013 1.00 0.00 C ATOM 27 SG CYS A 2 -4.843 1.547 -0.078 1.00 0.00 S ATOM 0 HA CYS A 2 -2.290 3.828 1.316 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.743 1.206 1.063 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -3.840 2.177 2.026 1.00 0.00 H new ATOM 32 N VAL A 3 -0.533 3.477 -0.374 1.00 0.00 N ATOM 33 CA VAL A 3 0.556 3.186 -1.353 1.00 0.00 C ATOM 34 C VAL A 3 1.888 3.026 -0.633 1.00 0.00 C ATOM 35 O VAL A 3 2.940 2.958 -1.238 1.00 0.00 O ATOM 36 CB VAL A 3 0.589 4.401 -2.271 1.00 0.00 C ATOM 37 CG1 VAL A 3 1.897 4.417 -3.067 1.00 0.00 C ATOM 38 CG2 VAL A 3 -0.597 4.339 -3.236 1.00 0.00 C ATOM 0 H VAL A 3 -0.271 4.093 0.396 1.00 0.00 H new ATOM 0 HA VAL A 3 0.382 2.260 -1.902 1.00 0.00 H new ATOM 0 HB VAL A 3 0.526 5.308 -1.670 1.00 0.00 H new ATOM 0 HG11 VAL A 3 1.914 5.288 -3.721 1.00 0.00 H new ATOM 0 HG12 VAL A 3 2.741 4.463 -2.379 1.00 0.00 H new ATOM 0 HG13 VAL A 3 1.968 3.510 -3.668 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -0.576 5.207 -3.894 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.533 3.429 -3.833 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -1.528 4.336 -2.669 1.00 0.00 H new ATOM 48 N VAL A 4 1.842 2.966 0.654 1.00 0.00 N ATOM 49 CA VAL A 4 3.101 2.808 1.437 1.00 0.00 C ATOM 50 C VAL A 4 3.710 1.434 1.172 1.00 0.00 C ATOM 51 O VAL A 4 3.074 0.548 0.638 1.00 0.00 O ATOM 52 CB VAL A 4 2.720 2.968 2.917 1.00 0.00 C ATOM 53 CG1 VAL A 4 1.375 2.296 3.202 1.00 0.00 C ATOM 54 CG2 VAL A 4 3.796 2.328 3.799 1.00 0.00 C ATOM 0 H VAL A 4 0.988 3.019 1.210 1.00 0.00 H new ATOM 0 HA VAL A 4 3.847 3.550 1.153 1.00 0.00 H new ATOM 0 HB VAL A 4 2.641 4.032 3.140 1.00 0.00 H new ATOM 0 HG11 VAL A 4 1.122 2.420 4.255 1.00 0.00 H new ATOM 0 HG12 VAL A 4 0.601 2.755 2.587 1.00 0.00 H new ATOM 0 HG13 VAL A 4 1.442 1.234 2.968 1.00 0.00 H new ATOM 0 HG21 VAL A 4 3.523 2.443 4.848 1.00 0.00 H new ATOM 0 HG22 VAL A 4 3.879 1.268 3.560 1.00 0.00 H new ATOM 0 HG23 VAL A 4 4.753 2.817 3.618 1.00 0.00 H new ATOM 64 N GLN A 5 4.944 1.263 1.534 1.00 0.00 N ATOM 65 CA GLN A 5 5.617 -0.044 1.297 1.00 0.00 C ATOM 66 C GLN A 5 5.375 -0.502 -0.138 1.00 0.00 C ATOM 67 O GLN A 5 4.366 -1.099 -0.462 1.00 0.00 O ATOM 68 CB GLN A 5 4.989 -1.020 2.278 1.00 0.00 C ATOM 69 CG GLN A 5 5.779 -1.008 3.589 1.00 0.00 C ATOM 70 CD GLN A 5 4.825 -1.196 4.770 1.00 0.00 C ATOM 71 OE1 GLN A 5 3.694 -0.754 4.730 1.00 0.00 O ATOM 72 NE2 GLN A 5 5.239 -1.836 5.830 1.00 0.00 N ATOM 0 H GLN A 5 5.521 1.972 1.986 1.00 0.00 H new ATOM 0 HA GLN A 5 6.695 0.024 1.440 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.951 -0.746 2.465 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.983 -2.024 1.854 1.00 0.00 H new ATOM 0 HG2 GLN A 5 6.525 -1.803 3.582 1.00 0.00 H new ATOM 0 HG3 GLN A 5 6.318 -0.066 3.691 1.00 0.00 H new ATOM 0 HE21 GLN A 5 6.189 -2.207 5.863 1.00 0.00 H new ATOM 0 HE22 GLN A 5 4.613 -1.965 6.625 1.00 0.00 H new ATOM 81 N ASP A 6 6.305 -0.216 -0.989 1.00 0.00 N ATOM 82 CA ASP A 6 6.185 -0.607 -2.425 1.00 0.00 C ATOM 83 C ASP A 6 6.477 -2.095 -2.602 1.00 0.00 C ATOM 84 O ASP A 6 5.827 -2.784 -3.363 1.00 0.00 O ATOM 85 CB ASP A 6 7.261 0.207 -3.131 1.00 0.00 C ATOM 86 CG ASP A 6 6.907 0.363 -4.611 1.00 0.00 C ATOM 87 OD1 ASP A 6 5.746 0.188 -4.946 1.00 0.00 O ATOM 88 OD2 ASP A 6 7.803 0.656 -5.386 1.00 0.00 O ATOM 0 H ASP A 6 7.164 0.282 -0.754 1.00 0.00 H new ATOM 0 HA ASP A 6 5.184 -0.425 -2.816 1.00 0.00 H new ATOM 0 HB2 ASP A 6 7.352 1.188 -2.664 1.00 0.00 H new ATOM 0 HB3 ASP A 6 8.228 -0.286 -3.029 1.00 0.00 H new ATOM 93 N TRP A 7 7.464 -2.585 -1.911 1.00 0.00 N ATOM 94 CA TRP A 7 7.823 -4.026 -2.039 1.00 0.00 C ATOM 95 C TRP A 7 6.859 -4.883 -1.228 1.00 0.00 C ATOM 96 O TRP A 7 6.800 -6.086 -1.383 1.00 0.00 O ATOM 97 CB TRP A 7 9.242 -4.149 -1.467 1.00 0.00 C ATOM 98 CG TRP A 7 9.350 -3.419 -0.161 1.00 0.00 C ATOM 99 CD1 TRP A 7 10.087 -2.302 0.038 1.00 0.00 C ATOM 100 CD2 TRP A 7 8.728 -3.729 1.122 1.00 0.00 C ATOM 101 NE1 TRP A 7 9.954 -1.905 1.356 1.00 0.00 N ATOM 102 CE2 TRP A 7 9.125 -2.751 2.064 1.00 0.00 C ATOM 103 CE3 TRP A 7 7.865 -4.749 1.554 1.00 0.00 C ATOM 104 CZ2 TRP A 7 8.680 -2.787 3.387 1.00 0.00 C ATOM 105 CZ3 TRP A 7 7.415 -4.790 2.883 1.00 0.00 C ATOM 106 CH2 TRP A 7 7.821 -3.810 3.798 1.00 0.00 C ATOM 0 H TRP A 7 8.040 -2.051 -1.261 1.00 0.00 H new ATOM 0 HA TRP A 7 7.770 -4.365 -3.074 1.00 0.00 H new ATOM 0 HB2 TRP A 7 9.492 -5.200 -1.324 1.00 0.00 H new ATOM 0 HB3 TRP A 7 9.963 -3.743 -2.177 1.00 0.00 H new ATOM 0 HD1 TRP A 7 10.683 -1.802 -0.711 1.00 0.00 H new ATOM 0 HE1 TRP A 7 10.413 -1.087 1.756 1.00 0.00 H new ATOM 0 HE3 TRP A 7 7.544 -5.509 0.857 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 8.997 -2.029 4.088 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 6.752 -5.581 3.202 1.00 0.00 H new ATOM 0 HH2 TRP A 7 7.471 -3.845 4.819 1.00 0.00 H new ATOM 117 N GLY A 8 6.114 -4.275 -0.354 1.00 0.00 N ATOM 118 CA GLY A 8 5.164 -5.055 0.483 1.00 0.00 C ATOM 119 C GLY A 8 3.824 -4.330 0.567 1.00 0.00 C ATOM 120 O GLY A 8 3.541 -3.630 1.519 1.00 0.00 O ATOM 0 H GLY A 8 6.121 -3.270 -0.182 1.00 0.00 H new ATOM 0 HA2 GLY A 8 5.023 -6.049 0.057 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.576 -5.192 1.483 1.00 0.00 H new ATOM 124 N HIS A 9 2.991 -4.504 -0.417 1.00 0.00 N ATOM 125 CA HIS A 9 1.658 -3.840 -0.391 1.00 0.00 C ATOM 126 C HIS A 9 0.685 -4.680 0.441 1.00 0.00 C ATOM 127 O HIS A 9 1.058 -5.678 1.025 1.00 0.00 O ATOM 128 CB HIS A 9 1.209 -3.784 -1.852 1.00 0.00 C ATOM 129 CG HIS A 9 1.683 -2.500 -2.476 1.00 0.00 C ATOM 130 ND1 HIS A 9 0.803 -1.567 -3.004 1.00 0.00 N ATOM 131 CD2 HIS A 9 2.939 -1.978 -2.661 1.00 0.00 C ATOM 132 CE1 HIS A 9 1.535 -0.541 -3.477 1.00 0.00 C ATOM 133 NE2 HIS A 9 2.843 -0.741 -3.294 1.00 0.00 N ATOM 0 H HIS A 9 3.174 -5.078 -1.240 1.00 0.00 H new ATOM 0 HA HIS A 9 1.693 -2.846 0.055 1.00 0.00 H new ATOM 0 HB2 HIS A 9 1.611 -4.636 -2.400 1.00 0.00 H new ATOM 0 HB3 HIS A 9 0.123 -3.850 -1.912 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -0.214 -1.644 -3.029 1.00 0.00 H new ATOM 0 HD2 HIS A 9 3.861 -2.454 -2.361 1.00 0.00 H new ATOM 0 HE1 HIS A 9 1.116 0.336 -3.947 1.00 0.00 H new ATOM 141 N HIS A 10 -0.557 -4.289 0.503 1.00 0.00 N ATOM 142 CA HIS A 10 -1.539 -5.075 1.302 1.00 0.00 C ATOM 143 C HIS A 10 -2.747 -5.458 0.434 1.00 0.00 C ATOM 144 O HIS A 10 -2.814 -6.549 -0.098 1.00 0.00 O ATOM 145 CB HIS A 10 -1.939 -4.148 2.455 1.00 0.00 C ATOM 146 CG HIS A 10 -0.697 -3.599 3.102 1.00 0.00 C ATOM 147 ND1 HIS A 10 -0.148 -4.158 4.247 1.00 0.00 N ATOM 148 CD2 HIS A 10 0.117 -2.542 2.775 1.00 0.00 C ATOM 149 CE1 HIS A 10 0.946 -3.441 4.563 1.00 0.00 C ATOM 150 NE2 HIS A 10 1.153 -2.445 3.698 1.00 0.00 N ATOM 0 H HIS A 10 -0.934 -3.463 0.038 1.00 0.00 H new ATOM 0 HA HIS A 10 -1.126 -6.013 1.673 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -2.560 -3.333 2.084 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.534 -4.694 3.187 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -0.026 -1.886 1.929 1.00 0.00 H new ATOM 0 HE1 HIS A 10 1.580 -3.646 5.413 1.00 0.00 H new ATOM 0 HE2 HIS A 10 1.909 -1.760 3.711 1.00 0.00 H new ATOM 158 N ARG A 11 -3.696 -4.576 0.279 1.00 0.00 N ATOM 159 CA ARG A 11 -4.886 -4.900 -0.561 1.00 0.00 C ATOM 160 C ARG A 11 -5.828 -3.695 -0.624 1.00 0.00 C ATOM 161 O ARG A 11 -6.866 -3.671 0.007 1.00 0.00 O ATOM 162 CB ARG A 11 -5.567 -6.074 0.144 1.00 0.00 C ATOM 163 CG ARG A 11 -6.106 -5.614 1.500 1.00 0.00 C ATOM 164 CD ARG A 11 -5.800 -6.674 2.559 1.00 0.00 C ATOM 165 NE ARG A 11 -4.937 -5.981 3.556 1.00 0.00 N ATOM 166 CZ ARG A 11 -5.471 -5.163 4.421 1.00 0.00 C ATOM 167 NH1 ARG A 11 -6.174 -5.634 5.415 1.00 0.00 N ATOM 168 NH2 ARG A 11 -5.302 -3.876 4.293 1.00 0.00 N ATOM 0 H ARG A 11 -3.700 -3.646 0.697 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.611 -5.147 -1.587 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.381 -6.458 -0.471 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -4.858 -6.890 0.281 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -5.652 -4.664 1.780 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -7.181 -5.447 1.438 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -6.714 -7.048 3.020 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -5.289 -7.532 2.123 1.00 0.00 H new ATOM 0 HE ARG A 11 -3.930 -6.146 3.562 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -6.305 -6.641 5.515 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -6.592 -4.995 6.092 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -4.752 -3.509 3.516 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -5.720 -3.237 4.969 1.00 0.00 H new ATOM 182 N CYS A 12 -5.473 -2.692 -1.380 1.00 0.00 N ATOM 183 CA CYS A 12 -6.349 -1.490 -1.479 1.00 0.00 C ATOM 184 C CYS A 12 -7.634 -1.836 -2.245 1.00 0.00 C ATOM 185 O CYS A 12 -8.342 -2.757 -1.889 1.00 0.00 O ATOM 186 CB CYS A 12 -5.510 -0.457 -2.232 1.00 0.00 C ATOM 187 SG CYS A 12 -4.105 0.042 -1.204 1.00 0.00 S ATOM 0 H CYS A 12 -4.616 -2.653 -1.932 1.00 0.00 H new ATOM 0 HA CYS A 12 -6.664 -1.115 -0.505 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -5.155 -0.877 -3.173 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -6.120 0.412 -2.480 1.00 0.00 H new