USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=0 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 HIS : no HD1:sc= -0.0826 X(o=-0.083,f=0) USER MOD Single : A 6 GLN : amide:sc= -0.17 K(o=-0.17,f=-2.3!) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -1.389 8.367 -0.293 1.00 0.00 N ATOM 2 CA ARG A 1 -1.058 6.953 -0.610 1.00 0.00 C ATOM 3 C ARG A 1 -1.893 5.990 0.228 1.00 0.00 C ATOM 4 O ARG A 1 -1.690 5.868 1.436 1.00 0.00 O ATOM 5 CB ARG A 1 0.432 6.729 -0.345 1.00 0.00 C ATOM 6 CG ARG A 1 0.919 5.345 -0.741 1.00 0.00 C ATOM 7 CD ARG A 1 2.417 5.334 -1.006 1.00 0.00 C ATOM 8 NE ARG A 1 3.151 4.614 0.032 1.00 0.00 N ATOM 9 CZ ARG A 1 3.469 5.138 1.215 1.00 0.00 C ATOM 10 NH1 ARG A 1 3.119 6.383 1.513 1.00 0.00 N ATOM 11 NH2 ARG A 1 4.138 4.414 2.101 1.00 0.00 N ATOM 0 H1 ARG A 1 -0.806 8.999 -0.878 1.00 0.00 H new ATOM 0 H2 ARG A 1 -2.395 8.541 -0.492 1.00 0.00 H new ATOM 0 H3 ARG A 1 -1.198 8.551 0.713 1.00 0.00 H new ATOM 0 HA ARG A 1 -1.286 6.759 -1.658 1.00 0.00 H new ATOM 0 HB2 ARG A 1 1.006 7.477 -0.891 1.00 0.00 H new ATOM 0 HB3 ARG A 1 0.632 6.886 0.715 1.00 0.00 H new ATOM 0 HG2 ARG A 1 0.684 4.635 0.052 1.00 0.00 H new ATOM 0 HG3 ARG A 1 0.388 5.013 -1.634 1.00 0.00 H new ATOM 0 HD2 ARG A 1 2.611 4.872 -1.974 1.00 0.00 H new ATOM 0 HD3 ARG A 1 2.783 6.359 -1.064 1.00 0.00 H new ATOM 0 HE ARG A 1 3.437 3.654 -0.160 1.00 0.00 H new ATOM 0 HH11 ARG A 1 2.604 6.944 0.835 1.00 0.00 H new ATOM 0 HH12 ARG A 1 3.365 6.779 2.420 1.00 0.00 H new ATOM 0 HH21 ARG A 1 4.409 3.457 1.877 1.00 0.00 H new ATOM 0 HH22 ARG A 1 4.382 4.814 3.007 1.00 0.00 H new ATOM 27 N CYS A 2 -2.831 5.309 -0.421 1.00 0.00 N ATOM 28 CA CYS A 2 -3.697 4.357 0.265 1.00 0.00 C ATOM 29 C CYS A 2 -3.348 2.925 -0.128 1.00 0.00 C ATOM 30 O CYS A 2 -4.097 2.268 -0.851 1.00 0.00 O ATOM 31 CB CYS A 2 -5.164 4.645 -0.058 1.00 0.00 C ATOM 32 SG CYS A 2 -6.318 4.238 1.293 1.00 0.00 S ATOM 0 H CYS A 2 -3.011 5.398 -1.421 1.00 0.00 H new ATOM 0 HA CYS A 2 -3.541 4.469 1.338 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -5.270 5.701 -0.306 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -5.447 4.080 -0.946 1.00 0.00 H new ATOM 37 N CYS A 3 -2.208 2.446 0.358 1.00 0.00 N ATOM 38 CA CYS A 3 -1.761 1.090 0.062 1.00 0.00 C ATOM 39 C CYS A 3 -2.137 0.140 1.195 1.00 0.00 C ATOM 40 O CYS A 3 -1.438 -0.839 1.456 1.00 0.00 O ATOM 41 CB CYS A 3 -0.249 1.064 -0.163 1.00 0.00 C ATOM 42 SG CYS A 3 0.287 -0.078 -1.478 1.00 0.00 S ATOM 0 H CYS A 3 -1.577 2.977 0.958 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.259 0.759 -0.849 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.088 2.070 -0.411 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.242 0.784 0.769 1.00 0.00 H new ATOM 47 N HIS A 4 -3.245 0.439 1.865 1.00 0.00 N ATOM 48 CA HIS A 4 -3.718 -0.380 2.970 1.00 0.00 C ATOM 49 C HIS A 4 -4.453 -1.614 2.456 1.00 0.00 C ATOM 50 O HIS A 4 -5.171 -1.545 1.459 1.00 0.00 O ATOM 51 CB HIS A 4 -4.650 0.439 3.864 1.00 0.00 C ATOM 52 CG HIS A 4 -3.945 1.434 4.705 1.00 0.00 C ATOM 53 ND1 HIS A 4 -4.515 2.601 5.165 1.00 0.00 N ATOM 54 CD2 HIS A 4 -2.697 1.416 5.166 1.00 0.00 C ATOM 55 CE1 HIS A 4 -3.625 3.263 5.883 1.00 0.00 C ATOM 56 NE2 HIS A 4 -2.506 2.561 5.900 1.00 0.00 N ATOM 0 H HIS A 4 -3.833 1.247 1.659 1.00 0.00 H new ATOM 0 HA HIS A 4 -2.854 -0.707 3.548 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -5.378 0.956 3.238 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -5.208 -0.239 4.510 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -1.966 0.640 4.994 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -3.785 4.213 6.371 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -1.645 2.825 6.378 1.00 0.00 H new ATOM 65 N PRO A 5 -4.298 -2.763 3.138 1.00 0.00 N ATOM 66 CA PRO A 5 -4.968 -4.003 2.741 1.00 0.00 C ATOM 67 C PRO A 5 -6.473 -3.808 2.601 1.00 0.00 C ATOM 68 O PRO A 5 -7.144 -4.545 1.879 1.00 0.00 O ATOM 69 CB PRO A 5 -4.657 -4.966 3.887 1.00 0.00 C ATOM 70 CG PRO A 5 -3.413 -4.432 4.510 1.00 0.00 C ATOM 71 CD PRO A 5 -3.474 -2.939 4.348 1.00 0.00 C ATOM 0 HA PRO A 5 -4.627 -4.363 1.771 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -5.475 -5.001 4.606 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -4.511 -5.982 3.520 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -3.355 -4.708 5.563 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -2.527 -4.841 4.024 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -3.926 -2.458 5.216 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -2.481 -2.507 4.225 1.00 0.00 H new ATOM 79 N GLN A 6 -6.994 -2.801 3.297 1.00 0.00 N ATOM 80 CA GLN A 6 -8.416 -2.490 3.256 1.00 0.00 C ATOM 81 C GLN A 6 -8.737 -1.598 2.061 1.00 0.00 C ATOM 82 O GLN A 6 -9.807 -1.705 1.460 1.00 0.00 O ATOM 83 CB GLN A 6 -8.838 -1.798 4.554 1.00 0.00 C ATOM 84 CG GLN A 6 -9.476 -2.738 5.564 1.00 0.00 C ATOM 85 CD GLN A 6 -8.468 -3.319 6.537 1.00 0.00 C ATOM 86 OE1 GLN A 6 -7.349 -2.822 6.661 1.00 0.00 O ATOM 87 NE2 GLN A 6 -8.862 -4.379 7.233 1.00 0.00 N ATOM 0 H GLN A 6 -6.447 -2.185 3.899 1.00 0.00 H new ATOM 0 HA GLN A 6 -8.971 -3.422 3.151 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -7.964 -1.330 5.007 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -9.541 -0.999 4.318 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -10.244 -2.201 6.120 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -9.975 -3.550 5.035 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -9.799 -4.758 7.098 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -8.227 -4.814 7.903 1.00 0.00 H new ATOM 96 N CYS A 7 -7.801 -0.717 1.722 1.00 0.00 N ATOM 97 CA CYS A 7 -7.977 0.197 0.600 1.00 0.00 C ATOM 98 C CYS A 7 -7.833 -0.539 -0.728 1.00 0.00 C ATOM 99 O CYS A 7 -8.669 -0.400 -1.621 1.00 0.00 O ATOM 100 CB CYS A 7 -6.956 1.336 0.680 1.00 0.00 C ATOM 101 SG CYS A 7 -7.666 2.994 0.424 1.00 0.00 S ATOM 0 H CYS A 7 -6.911 -0.617 2.210 1.00 0.00 H new ATOM 0 HA CYS A 7 -8.982 0.614 0.656 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -6.472 1.307 1.656 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -6.180 1.166 -0.066 1.00 0.00 H new ATOM 106 N GLY A 8 -6.765 -1.321 -0.851 1.00 0.00 N ATOM 107 CA GLY A 8 -6.528 -2.068 -2.072 1.00 0.00 C ATOM 108 C GLY A 8 -5.084 -1.991 -2.525 1.00 0.00 C ATOM 109 O GLY A 8 -4.782 -1.402 -3.563 1.00 0.00 O ATOM 0 H GLY A 8 -6.059 -1.450 -0.126 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -6.802 -3.111 -1.915 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.175 -1.684 -2.861 1.00 0.00 H new ATOM 113 N MET A 9 -4.189 -2.587 -1.743 1.00 0.00 N ATOM 114 CA MET A 9 -2.767 -2.583 -2.067 1.00 0.00 C ATOM 115 C MET A 9 -2.486 -3.432 -3.303 1.00 0.00 C ATOM 116 O MET A 9 -1.916 -4.519 -3.207 1.00 0.00 O ATOM 117 CB MET A 9 -1.951 -3.100 -0.881 1.00 0.00 C ATOM 118 CG MET A 9 -2.434 -4.440 -0.349 1.00 0.00 C ATOM 119 SD MET A 9 -1.258 -5.775 -0.647 1.00 0.00 S ATOM 120 CE MET A 9 -0.487 -5.912 0.964 1.00 0.00 C ATOM 0 H MET A 9 -4.424 -3.079 -0.881 1.00 0.00 H new ATOM 0 HA MET A 9 -2.472 -1.556 -2.281 1.00 0.00 H new ATOM 0 HB2 MET A 9 -0.907 -3.192 -1.181 1.00 0.00 H new ATOM 0 HB3 MET A 9 -1.988 -2.365 -0.077 1.00 0.00 H new ATOM 0 HG2 MET A 9 -2.617 -4.356 0.722 1.00 0.00 H new ATOM 0 HG3 MET A 9 -3.386 -4.690 -0.817 1.00 0.00 H new ATOM 0 HE1 MET A 9 0.267 -6.699 0.941 1.00 0.00 H new ATOM 0 HE2 MET A 9 -0.014 -4.965 1.223 1.00 0.00 H new ATOM 0 HE3 MET A 9 -1.243 -6.156 1.710 1.00 0.00 H new ATOM 130 N VAL A 10 -2.891 -2.929 -4.465 1.00 0.00 N ATOM 131 CA VAL A 10 -2.684 -3.637 -5.718 1.00 0.00 C ATOM 132 C VAL A 10 -1.206 -3.674 -6.091 1.00 0.00 C ATOM 133 O VAL A 10 -0.738 -4.623 -6.719 1.00 0.00 O ATOM 134 CB VAL A 10 -3.475 -2.980 -6.863 1.00 0.00 C ATOM 135 CG1 VAL A 10 -4.958 -3.295 -6.738 1.00 0.00 C ATOM 136 CG2 VAL A 10 -3.241 -1.477 -6.883 1.00 0.00 C ATOM 0 H VAL A 10 -3.365 -2.031 -4.562 1.00 0.00 H new ATOM 0 HA VAL A 10 -3.043 -4.656 -5.573 1.00 0.00 H new ATOM 0 HB VAL A 10 -3.118 -3.391 -7.807 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -5.501 -2.822 -7.556 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -5.106 -4.374 -6.781 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -5.332 -2.915 -5.787 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -3.809 -1.031 -7.700 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -3.567 -1.045 -5.937 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.179 -1.276 -7.027 1.00 0.00 H new ATOM 146 N GLU A 11 -0.477 -2.634 -5.700 1.00 0.00 N ATOM 147 CA GLU A 11 0.949 -2.547 -5.992 1.00 0.00 C ATOM 148 C GLU A 11 1.778 -2.893 -4.760 1.00 0.00 C ATOM 149 O GLU A 11 1.517 -2.395 -3.664 1.00 0.00 O ATOM 150 CB GLU A 11 1.305 -1.143 -6.484 1.00 0.00 C ATOM 151 CG GLU A 11 0.669 -0.786 -7.817 1.00 0.00 C ATOM 152 CD GLU A 11 0.933 0.650 -8.223 1.00 0.00 C ATOM 153 OE1 GLU A 11 0.228 1.549 -7.719 1.00 0.00 O ATOM 154 OE2 GLU A 11 1.846 0.877 -9.045 1.00 0.00 O ATOM 0 H GLU A 11 -0.850 -1.840 -5.180 1.00 0.00 H new ATOM 0 HA GLU A 11 1.179 -3.268 -6.776 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.993 -0.415 -5.735 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.388 -1.063 -6.575 1.00 0.00 H new ATOM 0 HG2 GLU A 11 1.052 -1.454 -8.589 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -0.407 -0.951 -7.758 1.00 0.00 H new ATOM 161 N GLU A 12 2.777 -3.749 -4.946 1.00 0.00 N ATOM 162 CA GLU A 12 3.645 -4.163 -3.849 1.00 0.00 C ATOM 163 C GLU A 12 4.317 -2.957 -3.199 1.00 0.00 C ATOM 164 O GLU A 12 5.319 -2.447 -3.700 1.00 0.00 O ATOM 165 CB GLU A 12 4.707 -5.142 -4.354 1.00 0.00 C ATOM 166 CG GLU A 12 5.005 -6.272 -3.382 1.00 0.00 C ATOM 167 CD GLU A 12 6.243 -7.058 -3.763 1.00 0.00 C ATOM 168 OE1 GLU A 12 6.198 -7.780 -4.782 1.00 0.00 O ATOM 169 OE2 GLU A 12 7.258 -6.954 -3.043 1.00 0.00 O ATOM 0 H GLU A 12 3.006 -4.170 -5.846 1.00 0.00 H new ATOM 0 HA GLU A 12 3.029 -4.659 -3.099 1.00 0.00 H new ATOM 0 HB2 GLU A 12 4.376 -5.567 -5.302 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.628 -4.594 -4.555 1.00 0.00 H new ATOM 0 HG2 GLU A 12 5.134 -5.860 -2.381 1.00 0.00 H new ATOM 0 HG3 GLU A 12 4.149 -6.946 -3.341 1.00 0.00 H new ATOM 176 N CYS A 13 3.757 -2.507 -2.081 1.00 0.00 N ATOM 177 CA CYS A 13 4.302 -1.361 -1.361 1.00 0.00 C ATOM 178 C CYS A 13 5.317 -1.809 -0.314 1.00 0.00 C ATOM 179 O CYS A 13 4.971 -2.498 0.645 1.00 0.00 O ATOM 180 CB CYS A 13 3.176 -0.571 -0.691 1.00 0.00 C ATOM 181 SG CYS A 13 2.210 0.465 -1.837 1.00 0.00 S ATOM 0 H CYS A 13 2.927 -2.918 -1.654 1.00 0.00 H new ATOM 0 HA CYS A 13 4.809 -0.719 -2.081 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.503 -1.269 -0.194 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.604 0.065 0.084 1.00 0.00 H new ATOM 186 N ARG A 14 6.570 -1.411 -0.505 1.00 0.00 N ATOM 187 CA ARG A 14 7.636 -1.771 0.423 1.00 0.00 C ATOM 188 C ARG A 14 7.806 -0.702 1.497 1.00 0.00 C ATOM 189 O ARG A 14 7.409 -0.894 2.647 1.00 0.00 O ATOM 190 CB ARG A 14 8.953 -1.968 -0.331 1.00 0.00 C ATOM 191 CG ARG A 14 9.020 -3.274 -1.105 1.00 0.00 C ATOM 192 CD ARG A 14 9.091 -4.472 -0.173 1.00 0.00 C ATOM 193 NE ARG A 14 8.325 -5.607 -0.681 1.00 0.00 N ATOM 194 CZ ARG A 14 8.228 -6.777 -0.052 1.00 0.00 C ATOM 195 NH1 ARG A 14 8.846 -6.969 1.107 1.00 0.00 N ATOM 196 NH2 ARG A 14 7.511 -7.757 -0.584 1.00 0.00 N ATOM 0 H ARG A 14 6.872 -0.839 -1.294 1.00 0.00 H new ATOM 0 HA ARG A 14 7.360 -2.707 0.908 1.00 0.00 H new ATOM 0 HB2 ARG A 14 9.094 -1.137 -1.023 1.00 0.00 H new ATOM 0 HB3 ARG A 14 9.778 -1.934 0.380 1.00 0.00 H new ATOM 0 HG2 ARG A 14 8.144 -3.363 -1.747 1.00 0.00 H new ATOM 0 HG3 ARG A 14 9.893 -3.267 -1.757 1.00 0.00 H new ATOM 0 HD2 ARG A 14 10.132 -4.767 -0.041 1.00 0.00 H new ATOM 0 HD3 ARG A 14 8.713 -4.190 0.809 1.00 0.00 H new ATOM 0 HE ARG A 14 7.836 -5.497 -1.569 1.00 0.00 H new ATOM 0 HH11 ARG A 14 9.399 -6.218 1.521 1.00 0.00 H new ATOM 0 HH12 ARG A 14 8.768 -7.867 1.584 1.00 0.00 H new ATOM 0 HH21 ARG A 14 7.034 -7.615 -1.474 1.00 0.00 H new ATOM 0 HH22 ARG A 14 7.436 -8.653 -0.103 1.00 0.00 H new ATOM 210 N LYS A 15 8.399 0.425 1.115 1.00 0.00 N ATOM 211 CA LYS A 15 8.622 1.525 2.046 1.00 0.00 C ATOM 212 C LYS A 15 8.728 2.853 1.304 1.00 0.00 C ATOM 213 O LYS A 15 8.940 3.887 1.971 1.00 0.00 O ATOM 214 CB LYS A 15 9.892 1.280 2.863 1.00 0.00 C ATOM 215 CG LYS A 15 9.737 0.199 3.920 1.00 0.00 C ATOM 216 CD LYS A 15 10.989 0.068 4.771 1.00 0.00 C ATOM 217 CE LYS A 15 10.847 0.812 6.089 1.00 0.00 C ATOM 218 NZ LYS A 15 10.461 -0.098 7.202 1.00 0.00 N ATOM 0 H LYS A 15 8.733 0.600 0.167 1.00 0.00 H new ATOM 0 HA LYS A 15 7.768 1.575 2.722 1.00 0.00 H new ATOM 0 HB2 LYS A 15 10.701 1.002 2.187 1.00 0.00 H new ATOM 0 HB3 LYS A 15 10.187 2.211 3.348 1.00 0.00 H new ATOM 0 HG2 LYS A 15 8.885 0.432 4.558 1.00 0.00 H new ATOM 0 HG3 LYS A 15 9.522 -0.755 3.438 1.00 0.00 H new ATOM 0 HD2 LYS A 15 11.189 -0.986 4.966 1.00 0.00 H new ATOM 0 HD3 LYS A 15 11.846 0.458 4.222 1.00 0.00 H new ATOM 0 HE2 LYS A 15 11.789 1.303 6.332 1.00 0.00 H new ATOM 0 HE3 LYS A 15 10.097 1.596 5.984 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 10.375 0.448 8.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 9.549 -0.548 6.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 11.189 -0.831 7.319 1.00 0.00 H new TER 232 LYS A 15