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+ -111:sc= 0.00812 (180deg=-0.952) USER MOD Single : A 4 HIS : no HD1:sc= -0.0484 X(o=-0.048,f=0) USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 MET CE :methyl -113:sc= -1.64 (180deg=-3.32!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -0.340 8.256 -0.408 1.00 0.00 N ATOM 2 CA ARG A 1 -1.636 7.604 -0.732 1.00 0.00 C ATOM 3 C ARG A 1 -1.908 6.425 0.198 1.00 0.00 C ATOM 4 O ARG A 1 -1.106 6.122 1.082 1.00 0.00 O ATOM 5 CB ARG A 1 -1.594 7.131 -2.186 1.00 0.00 C ATOM 6 CG ARG A 1 -2.178 8.133 -3.169 1.00 0.00 C ATOM 7 CD ARG A 1 -1.250 9.320 -3.372 1.00 0.00 C ATOM 8 NE ARG A 1 -1.473 10.366 -2.377 1.00 0.00 N ATOM 9 CZ ARG A 1 -0.595 11.329 -2.106 1.00 0.00 C ATOM 10 NH1 ARG A 1 0.563 11.383 -2.751 1.00 0.00 N ATOM 11 NH2 ARG A 1 -0.877 12.242 -1.186 1.00 0.00 N ATOM 0 H1 ARG A 1 -0.517 9.199 -0.007 1.00 0.00 H new ATOM 0 H2 ARG A 1 0.177 7.677 0.284 1.00 0.00 H new ATOM 0 H3 ARG A 1 0.228 8.349 -1.274 1.00 0.00 H new ATOM 0 HA ARG A 1 -2.443 8.324 -0.594 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -0.560 6.924 -2.462 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -2.141 6.192 -2.270 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -2.358 7.643 -4.126 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -3.143 8.483 -2.803 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -0.215 8.984 -3.319 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -1.401 9.731 -4.370 1.00 0.00 H new ATOM 0 HE ARG A 1 -2.352 10.358 -1.860 1.00 0.00 H new ATOM 0 HH11 ARG A 1 0.785 10.684 -3.460 1.00 0.00 H new ATOM 0 HH12 ARG A 1 1.231 12.124 -2.538 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -1.766 12.206 -0.687 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -0.205 12.980 -0.977 1.00 0.00 H new ATOM 27 N CYS A 2 -3.042 5.765 -0.008 1.00 0.00 N ATOM 28 CA CYS A 2 -3.420 4.620 0.812 1.00 0.00 C ATOM 29 C CYS A 2 -3.038 3.311 0.129 1.00 0.00 C ATOM 30 O CYS A 2 -3.829 2.737 -0.620 1.00 0.00 O ATOM 31 CB CYS A 2 -4.923 4.639 1.094 1.00 0.00 C ATOM 32 SG CYS A 2 -5.461 3.424 2.342 1.00 0.00 S ATOM 0 H CYS A 2 -3.716 6.003 -0.736 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.879 4.689 1.756 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -5.207 5.637 1.428 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -5.459 4.450 0.164 1.00 0.00 H new ATOM 37 N CYS A 3 -1.824 2.843 0.394 1.00 0.00 N ATOM 38 CA CYS A 3 -1.341 1.598 -0.193 1.00 0.00 C ATOM 39 C CYS A 3 -1.522 0.436 0.779 1.00 0.00 C ATOM 40 O CYS A 3 -0.773 -0.541 0.741 1.00 0.00 O ATOM 41 CB CYS A 3 0.132 1.731 -0.586 1.00 0.00 C ATOM 42 SG CYS A 3 1.274 1.885 0.826 1.00 0.00 S ATOM 0 H CYS A 3 -1.156 3.306 1.011 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.928 1.393 -1.089 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.418 0.861 -1.177 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.247 2.604 -1.228 1.00 0.00 H new ATOM 47 N HIS A 4 -2.521 0.549 1.649 1.00 0.00 N ATOM 48 CA HIS A 4 -2.803 -0.486 2.631 1.00 0.00 C ATOM 49 C HIS A 4 -3.677 -1.583 2.029 1.00 0.00 C ATOM 50 O HIS A 4 -4.565 -1.304 1.224 1.00 0.00 O ATOM 51 CB HIS A 4 -3.505 0.127 3.842 1.00 0.00 C ATOM 52 CG HIS A 4 -2.634 1.020 4.642 1.00 0.00 C ATOM 53 ND1 HIS A 4 -3.100 2.052 5.429 1.00 0.00 N ATOM 54 CD2 HIS A 4 -1.310 1.018 4.766 1.00 0.00 C ATOM 55 CE1 HIS A 4 -2.073 2.651 6.006 1.00 0.00 C ATOM 56 NE2 HIS A 4 -0.969 2.039 5.619 1.00 0.00 N ATOM 0 H HIS A 4 -3.149 1.351 1.692 1.00 0.00 H new ATOM 0 HA HIS A 4 -1.858 -0.930 2.943 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -4.374 0.690 3.501 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -3.875 -0.674 4.481 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -0.626 0.336 4.283 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -2.127 3.495 6.678 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -0.021 2.284 5.906 1.00 0.00 H new ATOM 65 N PRO A 5 -3.447 -2.848 2.421 1.00 0.00 N ATOM 66 CA PRO A 5 -4.234 -3.977 1.918 1.00 0.00 C ATOM 67 C PRO A 5 -5.729 -3.755 2.112 1.00 0.00 C ATOM 68 O PRO A 5 -6.553 -4.330 1.400 1.00 0.00 O ATOM 69 CB PRO A 5 -3.754 -5.158 2.762 1.00 0.00 C ATOM 70 CG PRO A 5 -2.393 -4.769 3.228 1.00 0.00 C ATOM 71 CD PRO A 5 -2.419 -3.275 3.387 1.00 0.00 C ATOM 0 HA PRO A 5 -4.098 -4.128 0.847 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -4.423 -5.340 3.603 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -3.723 -6.076 2.175 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -2.150 -5.257 4.172 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -1.633 -5.071 2.507 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -2.678 -2.983 4.405 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -1.449 -2.830 3.165 1.00 0.00 H new ATOM 79 N GLN A 6 -6.070 -2.909 3.080 1.00 0.00 N ATOM 80 CA GLN A 6 -7.461 -2.597 3.376 1.00 0.00 C ATOM 81 C GLN A 6 -8.062 -1.714 2.286 1.00 0.00 C ATOM 82 O GLN A 6 -9.233 -1.854 1.934 1.00 0.00 O ATOM 83 CB GLN A 6 -7.564 -1.896 4.732 1.00 0.00 C ATOM 84 CG GLN A 6 -8.987 -1.531 5.124 1.00 0.00 C ATOM 85 CD GLN A 6 -9.571 -2.482 6.149 1.00 0.00 C ATOM 86 OE1 GLN A 6 -9.233 -2.424 7.331 1.00 0.00 O ATOM 87 NE2 GLN A 6 -10.455 -3.366 5.700 1.00 0.00 N ATOM 0 H GLN A 6 -5.396 -2.426 3.675 1.00 0.00 H new ATOM 0 HA GLN A 6 -8.022 -3.531 3.411 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -7.140 -2.544 5.499 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -6.959 -0.990 4.710 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -9.001 -0.517 5.525 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -9.616 -1.531 4.234 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -10.706 -3.379 4.712 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -10.882 -4.032 6.344 1.00 0.00 H new ATOM 96 N CYS A 7 -7.250 -0.805 1.757 1.00 0.00 N ATOM 97 CA CYS A 7 -7.697 0.103 0.707 1.00 0.00 C ATOM 98 C CYS A 7 -7.788 -0.617 -0.634 1.00 0.00 C ATOM 99 O CYS A 7 -8.613 -0.272 -1.480 1.00 0.00 O ATOM 100 CB CYS A 7 -6.744 1.296 0.596 1.00 0.00 C ATOM 101 SG CYS A 7 -7.225 2.729 1.615 1.00 0.00 S ATOM 0 H CYS A 7 -6.278 -0.677 2.038 1.00 0.00 H new ATOM 0 HA CYS A 7 -8.691 0.464 0.972 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -5.743 0.976 0.887 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -6.689 1.607 -0.447 1.00 0.00 H new ATOM 106 N GLY A 8 -6.934 -1.619 -0.822 1.00 0.00 N ATOM 107 CA GLY A 8 -6.935 -2.372 -2.063 1.00 0.00 C ATOM 108 C GLY A 8 -5.658 -2.180 -2.857 1.00 0.00 C ATOM 109 O GLY A 8 -5.688 -2.102 -4.086 1.00 0.00 O ATOM 0 H GLY A 8 -6.242 -1.923 -0.137 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.066 -3.431 -1.842 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.787 -2.065 -2.670 1.00 0.00 H new ATOM 113 N MET A 9 -4.533 -2.103 -2.155 1.00 0.00 N ATOM 114 CA MET A 9 -3.239 -1.917 -2.801 1.00 0.00 C ATOM 115 C MET A 9 -2.855 -3.148 -3.616 1.00 0.00 C ATOM 116 O MET A 9 -2.236 -4.078 -3.100 1.00 0.00 O ATOM 117 CB MET A 9 -2.161 -1.626 -1.756 1.00 0.00 C ATOM 118 CG MET A 9 -1.998 -2.733 -0.726 1.00 0.00 C ATOM 119 SD MET A 9 -0.415 -3.587 -0.862 1.00 0.00 S ATOM 120 CE MET A 9 0.242 -3.346 0.787 1.00 0.00 C ATOM 0 H MET A 9 -4.491 -2.167 -1.138 1.00 0.00 H new ATOM 0 HA MET A 9 -3.318 -1.066 -3.478 1.00 0.00 H new ATOM 0 HB2 MET A 9 -1.209 -1.469 -2.262 1.00 0.00 H new ATOM 0 HB3 MET A 9 -2.406 -0.696 -1.242 1.00 0.00 H new ATOM 0 HG2 MET A 9 -2.092 -2.309 0.274 1.00 0.00 H new ATOM 0 HG3 MET A 9 -2.806 -3.455 -0.844 1.00 0.00 H new ATOM 0 HE1 MET A 9 1.116 -2.696 0.739 1.00 0.00 H new ATOM 0 HE2 MET A 9 -0.518 -2.886 1.418 1.00 0.00 H new ATOM 0 HE3 MET A 9 0.529 -4.309 1.209 1.00 0.00 H new ATOM 130 N VAL A 10 -3.225 -3.146 -4.892 1.00 0.00 N ATOM 131 CA VAL A 10 -2.920 -4.257 -5.779 1.00 0.00 C ATOM 132 C VAL A 10 -1.418 -4.514 -5.845 1.00 0.00 C ATOM 133 O VAL A 10 -0.980 -5.644 -6.061 1.00 0.00 O ATOM 134 CB VAL A 10 -3.448 -3.990 -7.199 1.00 0.00 C ATOM 135 CG1 VAL A 10 -4.967 -4.056 -7.226 1.00 0.00 C ATOM 136 CG2 VAL A 10 -2.954 -2.643 -7.709 1.00 0.00 C ATOM 0 H VAL A 10 -3.738 -2.383 -5.334 1.00 0.00 H new ATOM 0 HA VAL A 10 -3.415 -5.138 -5.371 1.00 0.00 H new ATOM 0 HB VAL A 10 -3.063 -4.765 -7.861 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -5.322 -3.865 -8.239 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -5.294 -5.046 -6.908 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -5.376 -3.305 -6.550 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -3.338 -2.472 -8.715 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -3.306 -1.852 -7.047 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.864 -2.640 -7.731 1.00 0.00 H new ATOM 146 N GLU A 11 -0.633 -3.457 -5.656 1.00 0.00 N ATOM 147 CA GLU A 11 0.821 -3.568 -5.692 1.00 0.00 C ATOM 148 C GLU A 11 1.415 -3.376 -4.301 1.00 0.00 C ATOM 149 O GLU A 11 1.078 -2.423 -3.597 1.00 0.00 O ATOM 150 CB GLU A 11 1.408 -2.537 -6.657 1.00 0.00 C ATOM 151 CG GLU A 11 0.845 -1.138 -6.469 1.00 0.00 C ATOM 152 CD GLU A 11 1.838 -0.055 -6.842 1.00 0.00 C ATOM 153 OE1 GLU A 11 2.923 -0.007 -6.227 1.00 0.00 O ATOM 154 OE2 GLU A 11 1.530 0.745 -7.751 1.00 0.00 O ATOM 0 H GLU A 11 -0.980 -2.515 -5.477 1.00 0.00 H new ATOM 0 HA GLU A 11 1.076 -4.568 -6.041 1.00 0.00 H new ATOM 0 HB2 GLU A 11 2.490 -2.505 -6.527 1.00 0.00 H new ATOM 0 HB3 GLU A 11 1.219 -2.861 -7.680 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -0.053 -1.027 -7.077 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.545 -1.008 -5.429 1.00 0.00 H new ATOM 161 N GLU A 12 2.300 -4.287 -3.909 1.00 0.00 N ATOM 162 CA GLU A 12 2.942 -4.219 -2.601 1.00 0.00 C ATOM 163 C GLU A 12 3.687 -2.900 -2.427 1.00 0.00 C ATOM 164 O GLU A 12 4.567 -2.562 -3.219 1.00 0.00 O ATOM 165 CB GLU A 12 3.908 -5.392 -2.423 1.00 0.00 C ATOM 166 CG GLU A 12 3.904 -5.976 -1.020 1.00 0.00 C ATOM 167 CD GLU A 12 5.086 -6.889 -0.765 1.00 0.00 C ATOM 168 OE1 GLU A 12 6.093 -6.776 -1.496 1.00 0.00 O ATOM 169 OE2 GLU A 12 5.006 -7.719 0.165 1.00 0.00 O ATOM 0 H GLU A 12 2.589 -5.082 -4.479 1.00 0.00 H new ATOM 0 HA GLU A 12 2.165 -4.278 -1.839 1.00 0.00 H new ATOM 0 HB2 GLU A 12 3.649 -6.176 -3.135 1.00 0.00 H new ATOM 0 HB3 GLU A 12 4.917 -5.061 -2.667 1.00 0.00 H new ATOM 0 HG2 GLU A 12 3.913 -5.164 -0.293 1.00 0.00 H new ATOM 0 HG3 GLU A 12 2.980 -6.533 -0.865 1.00 0.00 H new ATOM 176 N CYS A 13 3.328 -2.158 -1.384 1.00 0.00 N ATOM 177 CA CYS A 13 3.961 -0.874 -1.103 1.00 0.00 C ATOM 178 C CYS A 13 5.464 -1.041 -0.899 1.00 0.00 C ATOM 179 O CYS A 13 5.935 -2.118 -0.534 1.00 0.00 O ATOM 180 CB CYS A 13 3.334 -0.233 0.137 1.00 0.00 C ATOM 181 SG CYS A 13 3.103 1.570 0.004 1.00 0.00 S ATOM 0 H CYS A 13 2.602 -2.424 -0.719 1.00 0.00 H new ATOM 0 HA CYS A 13 3.800 -0.222 -1.961 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.367 -0.700 0.325 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.964 -0.445 1.001 1.00 0.00 H new ATOM 186 N ARG A 14 6.211 0.032 -1.136 1.00 0.00 N ATOM 187 CA ARG A 14 7.660 0.005 -0.978 1.00 0.00 C ATOM 188 C ARG A 14 8.045 -0.105 0.494 1.00 0.00 C ATOM 189 O ARG A 14 9.006 -0.790 0.845 1.00 0.00 O ATOM 190 CB ARG A 14 8.285 1.261 -1.589 1.00 0.00 C ATOM 191 CG ARG A 14 7.808 2.552 -0.943 1.00 0.00 C ATOM 192 CD ARG A 14 7.699 3.676 -1.960 1.00 0.00 C ATOM 193 NE ARG A 14 7.437 4.965 -1.325 1.00 0.00 N ATOM 194 CZ ARG A 14 6.960 6.027 -1.972 1.00 0.00 C ATOM 195 NH1 ARG A 14 6.691 5.957 -3.270 1.00 0.00 N ATOM 196 NH2 ARG A 14 6.750 7.161 -1.318 1.00 0.00 N ATOM 0 H ARG A 14 5.837 0.931 -1.438 1.00 0.00 H new ATOM 0 HA ARG A 14 8.041 -0.872 -1.501 1.00 0.00 H new ATOM 0 HB2 ARG A 14 9.369 1.198 -1.499 1.00 0.00 H new ATOM 0 HB3 ARG A 14 8.055 1.290 -2.654 1.00 0.00 H new ATOM 0 HG2 ARG A 14 6.838 2.389 -0.474 1.00 0.00 H new ATOM 0 HG3 ARG A 14 8.500 2.841 -0.152 1.00 0.00 H new ATOM 0 HD2 ARG A 14 8.623 3.736 -2.534 1.00 0.00 H new ATOM 0 HD3 ARG A 14 6.899 3.450 -2.666 1.00 0.00 H new ATOM 0 HE ARG A 14 7.631 5.057 -0.328 1.00 0.00 H new ATOM 0 HH11 ARG A 14 6.849 5.086 -3.777 1.00 0.00 H new ATOM 0 HH12 ARG A 14 6.326 6.774 -3.760 1.00 0.00 H new ATOM 0 HH21 ARG A 14 6.954 7.220 -0.320 1.00 0.00 H new ATOM 0 HH22 ARG A 14 6.385 7.975 -1.813 1.00 0.00 H new ATOM 210 N LYS A 15 7.290 0.575 1.350 1.00 0.00 N ATOM 211 CA LYS A 15 7.552 0.554 2.784 1.00 0.00 C ATOM 212 C LYS A 15 6.771 -0.566 3.464 1.00 0.00 C ATOM 213 O LYS A 15 5.768 -1.026 2.878 1.00 0.00 O ATOM 214 CB LYS A 15 7.185 1.901 3.411 1.00 0.00 C ATOM 215 CG LYS A 15 7.501 1.988 4.895 1.00 0.00 C ATOM 216 CD LYS A 15 6.992 3.287 5.498 1.00 0.00 C ATOM 217 CE LYS A 15 7.827 3.710 6.695 1.00 0.00 C ATOM 218 NZ LYS A 15 7.531 5.108 7.113 1.00 0.00 N ATOM 0 H LYS A 15 6.492 1.148 1.075 1.00 0.00 H new ATOM 0 HA LYS A 15 8.616 0.371 2.930 1.00 0.00 H new ATOM 0 HB2 LYS A 15 7.719 2.694 2.887 1.00 0.00 H new ATOM 0 HB3 LYS A 15 6.120 2.083 3.264 1.00 0.00 H new ATOM 0 HG2 LYS A 15 7.049 1.143 5.414 1.00 0.00 H new ATOM 0 HG3 LYS A 15 8.578 1.914 5.044 1.00 0.00 H new ATOM 0 HD2 LYS A 15 7.013 4.073 4.743 1.00 0.00 H new ATOM 0 HD3 LYS A 15 5.953 3.165 5.803 1.00 0.00 H new ATOM 0 HE2 LYS A 15 7.636 3.034 7.528 1.00 0.00 H new ATOM 0 HE3 LYS A 15 8.885 3.621 6.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 8.121 5.358 7.932 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 7.738 5.757 6.327 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 6.527 5.188 7.372 1.00 0.00 H new TER 232 LYS A 15