USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 113 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 Single : A 1 ARG N :NH3+ 154:sc= -0.0386 (180deg=-0.35) USER MOD Single : A 4 HIS : no HD1:sc= -0.0722 X(o=-0.072,f=0) USER MOD Single : A 6 GLN : amide:sc= -0.135 K(o=-0.13,f=-1.4) USER MOD Single : A 9 MET CE :methyl -123:sc= -2.67 (180deg=-5.71!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -1.495 8.098 -0.069 1.00 0.00 N ATOM 2 CA ARG A 1 -0.613 6.913 0.097 1.00 0.00 C ATOM 3 C ARG A 1 -1.304 5.823 0.910 1.00 0.00 C ATOM 4 O ARG A 1 -0.722 5.260 1.837 1.00 0.00 O ATOM 5 CB ARG A 1 0.674 7.357 0.794 1.00 0.00 C ATOM 6 CG ARG A 1 0.451 7.869 2.208 1.00 0.00 C ATOM 7 CD ARG A 1 1.190 9.175 2.454 1.00 0.00 C ATOM 8 NE ARG A 1 1.344 9.458 3.879 1.00 0.00 N ATOM 9 CZ ARG A 1 0.365 9.922 4.652 1.00 0.00 C ATOM 10 NH1 ARG A 1 -0.838 10.156 4.143 1.00 0.00 N ATOM 11 NH2 ARG A 1 0.589 10.151 5.939 1.00 0.00 N ATOM 0 H1 ARG A 1 -0.912 8.947 -0.212 1.00 0.00 H new ATOM 0 H2 ARG A 1 -2.112 7.959 -0.895 1.00 0.00 H new ATOM 0 H3 ARG A 1 -2.079 8.218 0.783 1.00 0.00 H new ATOM 0 HA ARG A 1 -0.384 6.496 -0.884 1.00 0.00 H new ATOM 0 HB2 ARG A 1 1.369 6.518 0.825 1.00 0.00 H new ATOM 0 HB3 ARG A 1 1.147 8.141 0.202 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -0.616 8.016 2.378 1.00 0.00 H new ATOM 0 HG3 ARG A 1 0.788 7.119 2.924 1.00 0.00 H new ATOM 0 HD2 ARG A 1 2.173 9.129 1.985 1.00 0.00 H new ATOM 0 HD3 ARG A 1 0.648 9.993 1.979 1.00 0.00 H new ATOM 0 HE ARG A 1 2.255 9.290 4.306 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -1.016 9.980 3.154 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -1.584 10.512 4.741 1.00 0.00 H new ATOM 0 HH21 ARG A 1 1.511 9.972 6.336 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -0.161 10.507 6.532 1.00 0.00 H new ATOM 27 N CYS A 2 -2.550 5.532 0.554 1.00 0.00 N ATOM 28 CA CYS A 2 -3.324 4.509 1.248 1.00 0.00 C ATOM 29 C CYS A 2 -2.940 3.115 0.765 1.00 0.00 C ATOM 30 O CYS A 2 -3.531 2.589 -0.178 1.00 0.00 O ATOM 31 CB CYS A 2 -4.822 4.740 1.034 1.00 0.00 C ATOM 32 SG CYS A 2 -5.891 3.712 2.093 1.00 0.00 S ATOM 0 H CYS A 2 -3.046 5.990 -0.211 1.00 0.00 H new ATOM 0 HA CYS A 2 -3.100 4.580 2.312 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -5.047 5.790 1.219 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -5.064 4.542 -0.010 1.00 0.00 H new ATOM 37 N CYS A 3 -1.950 2.520 1.421 1.00 0.00 N ATOM 38 CA CYS A 3 -1.490 1.184 1.062 1.00 0.00 C ATOM 39 C CYS A 3 -2.135 0.130 1.957 1.00 0.00 C ATOM 40 O CYS A 3 -1.566 -0.937 2.187 1.00 0.00 O ATOM 41 CB CYS A 3 0.034 1.099 1.171 1.00 0.00 C ATOM 42 SG CYS A 3 0.755 -0.376 0.381 1.00 0.00 S ATOM 0 H CYS A 3 -1.451 2.942 2.204 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.784 0.990 0.030 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.470 1.990 0.719 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.313 1.107 2.225 1.00 0.00 H new ATOM 47 N HIS A 4 -3.327 0.438 2.460 1.00 0.00 N ATOM 48 CA HIS A 4 -4.052 -0.476 3.329 1.00 0.00 C ATOM 49 C HIS A 4 -4.760 -1.556 2.514 1.00 0.00 C ATOM 50 O HIS A 4 -5.262 -1.289 1.423 1.00 0.00 O ATOM 51 CB HIS A 4 -5.076 0.297 4.159 1.00 0.00 C ATOM 52 CG HIS A 4 -4.467 1.165 5.195 1.00 0.00 C ATOM 53 ND1 HIS A 4 -5.056 2.309 5.689 1.00 0.00 N ATOM 54 CD2 HIS A 4 -3.303 1.036 5.827 1.00 0.00 C ATOM 55 CE1 HIS A 4 -4.259 2.848 6.595 1.00 0.00 C ATOM 56 NE2 HIS A 4 -3.183 2.091 6.699 1.00 0.00 N ATOM 0 H HIS A 4 -3.811 1.318 2.278 1.00 0.00 H new ATOM 0 HA HIS A 4 -3.334 -0.958 3.993 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -5.682 0.911 3.493 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -5.750 -0.411 4.641 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -2.583 0.245 5.681 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -4.454 3.751 7.154 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -2.394 2.261 7.323 1.00 0.00 H new ATOM 65 N PRO A 5 -4.821 -2.793 3.038 1.00 0.00 N ATOM 66 CA PRO A 5 -5.486 -3.902 2.349 1.00 0.00 C ATOM 67 C PRO A 5 -6.920 -3.552 1.968 1.00 0.00 C ATOM 68 O PRO A 5 -7.486 -4.127 1.038 1.00 0.00 O ATOM 69 CB PRO A 5 -5.467 -5.032 3.379 1.00 0.00 C ATOM 70 CG PRO A 5 -4.333 -4.703 4.289 1.00 0.00 C ATOM 71 CD PRO A 5 -4.262 -3.203 4.339 1.00 0.00 C ATOM 0 HA PRO A 5 -4.990 -4.161 1.414 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -6.409 -5.085 3.925 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -5.321 -6.000 2.900 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -4.497 -5.119 5.283 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -3.399 -5.125 3.917 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -4.841 -2.800 5.170 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -3.237 -2.853 4.465 1.00 0.00 H new ATOM 79 N GLN A 6 -7.499 -2.600 2.694 1.00 0.00 N ATOM 80 CA GLN A 6 -8.865 -2.162 2.438 1.00 0.00 C ATOM 81 C GLN A 6 -8.922 -1.262 1.207 1.00 0.00 C ATOM 82 O GLN A 6 -9.868 -1.324 0.422 1.00 0.00 O ATOM 83 CB GLN A 6 -9.415 -1.418 3.657 1.00 0.00 C ATOM 84 CG GLN A 6 -10.329 -2.267 4.526 1.00 0.00 C ATOM 85 CD GLN A 6 -9.667 -3.550 4.989 1.00 0.00 C ATOM 86 OE1 GLN A 6 -8.451 -3.603 5.174 1.00 0.00 O ATOM 87 NE2 GLN A 6 -10.466 -4.593 5.178 1.00 0.00 N ATOM 0 H GLN A 6 -7.041 -2.117 3.466 1.00 0.00 H new ATOM 0 HA GLN A 6 -9.479 -3.043 2.250 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -8.581 -1.061 4.261 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -9.963 -0.538 3.319 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -10.638 -1.688 5.396 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -11.233 -2.510 3.967 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -11.469 -4.504 5.012 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -10.077 -5.483 5.489 1.00 0.00 H new ATOM 96 N CYS A 7 -7.900 -0.428 1.047 1.00 0.00 N ATOM 97 CA CYS A 7 -7.828 0.486 -0.088 1.00 0.00 C ATOM 98 C CYS A 7 -7.539 -0.273 -1.379 1.00 0.00 C ATOM 99 O CYS A 7 -7.973 0.129 -2.458 1.00 0.00 O ATOM 100 CB CYS A 7 -6.747 1.543 0.150 1.00 0.00 C ATOM 101 SG CYS A 7 -7.374 3.106 0.847 1.00 0.00 S ATOM 0 H CYS A 7 -7.110 -0.366 1.689 1.00 0.00 H new ATOM 0 HA CYS A 7 -8.794 0.981 -0.187 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -5.995 1.133 0.824 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -6.246 1.754 -0.795 1.00 0.00 H new ATOM 106 N GLY A 8 -6.802 -1.373 -1.259 1.00 0.00 N ATOM 107 CA GLY A 8 -6.466 -2.171 -2.423 1.00 0.00 C ATOM 108 C GLY A 8 -4.971 -2.241 -2.664 1.00 0.00 C ATOM 109 O GLY A 8 -4.511 -2.111 -3.799 1.00 0.00 O ATOM 0 H GLY A 8 -6.432 -1.725 -0.376 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -6.858 -3.180 -2.294 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.954 -1.750 -3.302 1.00 0.00 H new ATOM 113 N MET A 9 -4.210 -2.444 -1.593 1.00 0.00 N ATOM 114 CA MET A 9 -2.758 -2.530 -1.691 1.00 0.00 C ATOM 115 C MET A 9 -2.336 -3.766 -2.479 1.00 0.00 C ATOM 116 O MET A 9 -1.917 -4.769 -1.903 1.00 0.00 O ATOM 117 CB MET A 9 -2.132 -2.562 -0.296 1.00 0.00 C ATOM 118 CG MET A 9 -2.595 -3.738 0.551 1.00 0.00 C ATOM 119 SD MET A 9 -1.228 -4.754 1.143 1.00 0.00 S ATOM 120 CE MET A 9 -1.216 -4.325 2.882 1.00 0.00 C ATOM 0 H MET A 9 -4.576 -2.552 -0.647 1.00 0.00 H new ATOM 0 HA MET A 9 -2.403 -1.646 -2.221 1.00 0.00 H new ATOM 0 HB2 MET A 9 -1.047 -2.600 -0.394 1.00 0.00 H new ATOM 0 HB3 MET A 9 -2.373 -1.634 0.223 1.00 0.00 H new ATOM 0 HG2 MET A 9 -3.160 -3.365 1.405 1.00 0.00 H new ATOM 0 HG3 MET A 9 -3.274 -4.357 -0.035 1.00 0.00 H new ATOM 0 HE1 MET A 9 -0.233 -3.941 3.155 1.00 0.00 H new ATOM 0 HE2 MET A 9 -1.970 -3.562 3.074 1.00 0.00 H new ATOM 0 HE3 MET A 9 -1.437 -5.211 3.477 1.00 0.00 H new ATOM 130 N VAL A 10 -2.449 -3.685 -3.801 1.00 0.00 N ATOM 131 CA VAL A 10 -2.078 -4.796 -4.669 1.00 0.00 C ATOM 132 C VAL A 10 -0.629 -4.671 -5.128 1.00 0.00 C ATOM 133 O VAL A 10 0.050 -5.673 -5.354 1.00 0.00 O ATOM 134 CB VAL A 10 -2.998 -4.875 -5.904 1.00 0.00 C ATOM 135 CG1 VAL A 10 -2.888 -3.607 -6.738 1.00 0.00 C ATOM 136 CG2 VAL A 10 -2.669 -6.103 -6.740 1.00 0.00 C ATOM 0 H VAL A 10 -2.794 -2.862 -4.294 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.192 -5.710 -4.085 1.00 0.00 H new ATOM 0 HB VAL A 10 -4.028 -4.965 -5.559 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -3.545 -3.683 -7.604 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -3.181 -2.748 -6.135 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -1.859 -3.480 -7.073 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -3.329 -6.141 -7.607 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.633 -6.048 -7.075 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.809 -7.001 -6.138 1.00 0.00 H new ATOM 146 N GLU A 11 -0.161 -3.435 -5.263 1.00 0.00 N ATOM 147 CA GLU A 11 1.208 -3.178 -5.694 1.00 0.00 C ATOM 148 C GLU A 11 2.105 -2.877 -4.498 1.00 0.00 C ATOM 149 O GLU A 11 1.746 -2.088 -3.623 1.00 0.00 O ATOM 150 CB GLU A 11 1.244 -2.010 -6.681 1.00 0.00 C ATOM 151 CG GLU A 11 0.963 -2.419 -8.117 1.00 0.00 C ATOM 152 CD GLU A 11 -0.444 -2.068 -8.559 1.00 0.00 C ATOM 153 OE1 GLU A 11 -0.988 -1.060 -8.061 1.00 0.00 O ATOM 154 OE2 GLU A 11 -1.002 -2.800 -9.402 1.00 0.00 O ATOM 0 H GLU A 11 -0.710 -2.595 -5.080 1.00 0.00 H new ATOM 0 HA GLU A 11 1.581 -4.074 -6.190 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.511 -1.263 -6.375 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.223 -1.534 -6.632 1.00 0.00 H new ATOM 0 HG2 GLU A 11 1.680 -1.930 -8.777 1.00 0.00 H new ATOM 0 HG3 GLU A 11 1.115 -3.493 -8.221 1.00 0.00 H new ATOM 161 N GLU A 12 3.273 -3.510 -4.466 1.00 0.00 N ATOM 162 CA GLU A 12 4.223 -3.311 -3.376 1.00 0.00 C ATOM 163 C GLU A 12 4.582 -1.835 -3.227 1.00 0.00 C ATOM 164 O GLU A 12 5.469 -1.329 -3.914 1.00 0.00 O ATOM 165 CB GLU A 12 5.490 -4.134 -3.620 1.00 0.00 C ATOM 166 CG GLU A 12 6.070 -4.746 -2.356 1.00 0.00 C ATOM 167 CD GLU A 12 7.495 -5.228 -2.543 1.00 0.00 C ATOM 168 OE1 GLU A 12 7.690 -6.252 -3.231 1.00 0.00 O ATOM 169 OE2 GLU A 12 8.417 -4.581 -2.001 1.00 0.00 O ATOM 0 H GLU A 12 3.585 -4.166 -5.182 1.00 0.00 H new ATOM 0 HA GLU A 12 3.752 -3.646 -2.452 1.00 0.00 H new ATOM 0 HB2 GLU A 12 5.265 -4.931 -4.329 1.00 0.00 H new ATOM 0 HB3 GLU A 12 6.243 -3.497 -4.084 1.00 0.00 H new ATOM 0 HG2 GLU A 12 6.042 -4.009 -1.554 1.00 0.00 H new ATOM 0 HG3 GLU A 12 5.446 -5.582 -2.042 1.00 0.00 H new ATOM 176 N CYS A 13 3.885 -1.151 -2.325 1.00 0.00 N ATOM 177 CA CYS A 13 4.130 0.266 -2.086 1.00 0.00 C ATOM 178 C CYS A 13 5.474 0.478 -1.396 1.00 0.00 C ATOM 179 O CYS A 13 5.530 0.878 -0.233 1.00 0.00 O ATOM 180 CB CYS A 13 3.005 0.861 -1.236 1.00 0.00 C ATOM 181 SG CYS A 13 2.747 0.013 0.356 1.00 0.00 S ATOM 0 H CYS A 13 3.147 -1.555 -1.748 1.00 0.00 H new ATOM 0 HA CYS A 13 4.155 0.774 -3.050 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.225 1.911 -1.044 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.077 0.829 -1.807 1.00 0.00 H new ATOM 186 N ARG A 14 6.556 0.204 -2.123 1.00 0.00 N ATOM 187 CA ARG A 14 7.909 0.360 -1.593 1.00 0.00 C ATOM 188 C ARG A 14 8.023 -0.207 -0.179 1.00 0.00 C ATOM 189 O ARG A 14 8.721 0.348 0.669 1.00 0.00 O ATOM 190 CB ARG A 14 8.317 1.836 -1.599 1.00 0.00 C ATOM 191 CG ARG A 14 7.495 2.701 -0.658 1.00 0.00 C ATOM 192 CD ARG A 14 8.051 4.113 -0.570 1.00 0.00 C ATOM 193 NE ARG A 14 7.134 5.022 0.113 1.00 0.00 N ATOM 194 CZ ARG A 14 7.200 6.348 0.022 1.00 0.00 C ATOM 195 NH1 ARG A 14 8.137 6.924 -0.721 1.00 0.00 N ATOM 196 NH2 ARG A 14 6.326 7.101 0.676 1.00 0.00 N ATOM 0 H ARG A 14 6.521 -0.129 -3.086 1.00 0.00 H new ATOM 0 HA ARG A 14 8.584 -0.201 -2.239 1.00 0.00 H new ATOM 0 HB2 ARG A 14 9.369 1.914 -1.324 1.00 0.00 H new ATOM 0 HB3 ARG A 14 8.222 2.226 -2.612 1.00 0.00 H new ATOM 0 HG2 ARG A 14 6.462 2.737 -1.004 1.00 0.00 H new ATOM 0 HG3 ARG A 14 7.483 2.251 0.335 1.00 0.00 H new ATOM 0 HD2 ARG A 14 9.004 4.095 -0.041 1.00 0.00 H new ATOM 0 HD3 ARG A 14 8.251 4.487 -1.574 1.00 0.00 H new ATOM 0 HE ARG A 14 6.400 4.617 0.694 1.00 0.00 H new ATOM 0 HH11 ARG A 14 8.812 6.350 -1.226 1.00 0.00 H new ATOM 0 HH12 ARG A 14 8.182 7.941 -0.787 1.00 0.00 H new ATOM 0 HH21 ARG A 14 5.604 6.664 1.248 1.00 0.00 H new ATOM 0 HH22 ARG A 14 6.376 8.117 0.607 1.00 0.00 H new ATOM 210 N LYS A 15 7.331 -1.315 0.065 1.00 0.00 N ATOM 211 CA LYS A 15 7.354 -1.958 1.374 1.00 0.00 C ATOM 212 C LYS A 15 6.818 -1.018 2.450 1.00 0.00 C ATOM 213 O LYS A 15 6.902 -1.378 3.643 1.00 0.00 O ATOM 214 CB LYS A 15 8.777 -2.396 1.726 1.00 0.00 C ATOM 215 CG LYS A 15 9.114 -3.802 1.258 1.00 0.00 C ATOM 216 CD LYS A 15 10.148 -4.457 2.159 1.00 0.00 C ATOM 217 CE LYS A 15 11.453 -3.676 2.167 1.00 0.00 C ATOM 218 NZ LYS A 15 12.293 -4.011 3.350 1.00 0.00 N ATOM 0 H LYS A 15 6.748 -1.786 -0.626 1.00 0.00 H new ATOM 0 HA LYS A 15 6.711 -2.837 1.331 1.00 0.00 H new ATOM 0 HB2 LYS A 15 9.484 -1.695 1.282 1.00 0.00 H new ATOM 0 HB3 LYS A 15 8.909 -2.340 2.807 1.00 0.00 H new ATOM 0 HG2 LYS A 15 8.208 -4.408 1.242 1.00 0.00 H new ATOM 0 HG3 LYS A 15 9.491 -3.766 0.236 1.00 0.00 H new ATOM 0 HD2 LYS A 15 9.757 -4.525 3.174 1.00 0.00 H new ATOM 0 HD3 LYS A 15 10.334 -5.476 1.820 1.00 0.00 H new ATOM 0 HE2 LYS A 15 12.009 -3.889 1.254 1.00 0.00 H new ATOM 0 HE3 LYS A 15 11.237 -2.608 2.166 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 13.173 -3.458 3.319 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 11.772 -3.784 4.221 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 12.521 -5.026 3.338 1.00 0.00 H new TER 232 LYS A 15