USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=1 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= -0.0677 X(o=-0.068,f=0) USER MOD Single : A 6 GLN : amide:sc= -0.102 X(o=-0.1,f=-0.54) USER MOD Single : A 9 MET CE :methyl -138:sc= -1.34 (180deg=-4.51!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -1.389 8.672 2.043 1.00 0.00 N ATOM 2 CA ARG A 1 -1.059 7.392 1.362 1.00 0.00 C ATOM 3 C ARG A 1 -1.752 6.213 2.037 1.00 0.00 C ATOM 4 O ARG A 1 -1.482 5.902 3.197 1.00 0.00 O ATOM 5 CB ARG A 1 0.459 7.202 1.394 1.00 0.00 C ATOM 6 CG ARG A 1 1.163 7.718 0.150 1.00 0.00 C ATOM 7 CD ARG A 1 2.669 7.533 0.244 1.00 0.00 C ATOM 8 NE ARG A 1 3.233 8.214 1.406 1.00 0.00 N ATOM 9 CZ ARG A 1 4.447 7.967 1.894 1.00 0.00 C ATOM 10 NH1 ARG A 1 5.226 7.056 1.323 1.00 0.00 N ATOM 11 NH2 ARG A 1 4.883 8.632 2.955 1.00 0.00 N ATOM 0 H1 ARG A 1 -0.904 9.456 1.562 1.00 0.00 H new ATOM 0 H2 ARG A 1 -2.417 8.828 2.009 1.00 0.00 H new ATOM 0 H3 ARG A 1 -1.078 8.628 3.034 1.00 0.00 H new ATOM 0 HA ARG A 1 -1.412 7.433 0.332 1.00 0.00 H new ATOM 0 HB2 ARG A 1 0.862 7.713 2.268 1.00 0.00 H new ATOM 0 HB3 ARG A 1 0.682 6.142 1.514 1.00 0.00 H new ATOM 0 HG2 ARG A 1 0.785 7.193 -0.727 1.00 0.00 H new ATOM 0 HG3 ARG A 1 0.933 8.775 0.013 1.00 0.00 H new ATOM 0 HD2 ARG A 1 2.901 6.469 0.300 1.00 0.00 H new ATOM 0 HD3 ARG A 1 3.138 7.915 -0.663 1.00 0.00 H new ATOM 0 HE ARG A 1 2.663 8.921 1.871 1.00 0.00 H new ATOM 0 HH11 ARG A 1 4.895 6.542 0.507 1.00 0.00 H new ATOM 0 HH12 ARG A 1 6.155 6.871 1.701 1.00 0.00 H new ATOM 0 HH21 ARG A 1 4.288 9.333 3.397 1.00 0.00 H new ATOM 0 HH22 ARG A 1 5.813 8.443 3.329 1.00 0.00 H new ATOM 27 N CYS A 2 -2.647 5.561 1.302 1.00 0.00 N ATOM 28 CA CYS A 2 -3.380 4.415 1.829 1.00 0.00 C ATOM 29 C CYS A 2 -3.031 3.145 1.062 1.00 0.00 C ATOM 30 O CYS A 2 -3.715 2.777 0.107 1.00 0.00 O ATOM 31 CB CYS A 2 -4.887 4.668 1.756 1.00 0.00 C ATOM 32 SG CYS A 2 -5.890 3.455 2.675 1.00 0.00 S ATOM 0 H CYS A 2 -2.882 5.806 0.340 1.00 0.00 H new ATOM 0 HA CYS A 2 -3.090 4.281 2.871 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -5.096 5.665 2.144 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -5.196 4.661 0.711 1.00 0.00 H new ATOM 37 N CYS A 3 -1.964 2.477 1.488 1.00 0.00 N ATOM 38 CA CYS A 3 -1.529 1.244 0.844 1.00 0.00 C ATOM 39 C CYS A 3 -2.059 0.025 1.593 1.00 0.00 C ATOM 40 O CYS A 3 -1.457 -1.048 1.557 1.00 0.00 O ATOM 41 CB CYS A 3 -0.002 1.192 0.772 1.00 0.00 C ATOM 42 SG CYS A 3 0.644 0.516 -0.792 1.00 0.00 S ATOM 0 H CYS A 3 -1.385 2.769 2.276 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.932 1.229 -0.169 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.392 2.199 0.911 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.370 0.587 1.599 1.00 0.00 H new ATOM 47 N HIS A 4 -3.189 0.200 2.271 1.00 0.00 N ATOM 48 CA HIS A 4 -3.804 -0.878 3.030 1.00 0.00 C ATOM 49 C HIS A 4 -4.589 -1.811 2.113 1.00 0.00 C ATOM 50 O HIS A 4 -5.190 -1.368 1.134 1.00 0.00 O ATOM 51 CB HIS A 4 -4.735 -0.300 4.095 1.00 0.00 C ATOM 52 CG HIS A 4 -4.022 0.375 5.205 1.00 0.00 C ATOM 53 ND1 HIS A 4 -4.561 1.390 5.966 1.00 0.00 N ATOM 54 CD2 HIS A 4 -2.796 0.160 5.674 1.00 0.00 C ATOM 55 CE1 HIS A 4 -3.673 1.771 6.867 1.00 0.00 C ATOM 56 NE2 HIS A 4 -2.587 1.036 6.711 1.00 0.00 N ATOM 0 H HIS A 4 -3.698 1.083 2.309 1.00 0.00 H new ATOM 0 HA HIS A 4 -3.012 -1.452 3.511 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -5.414 0.412 3.625 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -5.348 -1.103 4.504 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -2.092 -0.571 5.306 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -3.811 2.549 7.603 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -1.735 1.107 7.268 1.00 0.00 H new ATOM 65 N PRO A 5 -4.608 -3.119 2.423 1.00 0.00 N ATOM 66 CA PRO A 5 -5.341 -4.102 1.622 1.00 0.00 C ATOM 67 C PRO A 5 -6.801 -3.703 1.439 1.00 0.00 C ATOM 68 O PRO A 5 -7.455 -4.115 0.481 1.00 0.00 O ATOM 69 CB PRO A 5 -5.236 -5.389 2.441 1.00 0.00 C ATOM 70 CG PRO A 5 -4.021 -5.208 3.286 1.00 0.00 C ATOM 71 CD PRO A 5 -3.933 -3.737 3.579 1.00 0.00 C ATOM 0 HA PRO A 5 -4.935 -4.197 0.615 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -6.124 -5.541 3.054 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -5.141 -6.262 1.795 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -4.098 -5.785 4.208 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -3.129 -5.556 2.765 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -4.428 -3.483 4.516 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -2.898 -3.405 3.665 1.00 0.00 H new ATOM 79 N GLN A 6 -7.301 -2.892 2.367 1.00 0.00 N ATOM 80 CA GLN A 6 -8.680 -2.424 2.318 1.00 0.00 C ATOM 81 C GLN A 6 -8.850 -1.357 1.242 1.00 0.00 C ATOM 82 O GLN A 6 -9.866 -1.316 0.548 1.00 0.00 O ATOM 83 CB GLN A 6 -9.090 -1.862 3.681 1.00 0.00 C ATOM 84 CG GLN A 6 -10.517 -1.339 3.721 1.00 0.00 C ATOM 85 CD GLN A 6 -10.619 0.033 4.357 1.00 0.00 C ATOM 86 OE1 GLN A 6 -9.777 0.901 4.126 1.00 0.00 O ATOM 87 NE2 GLN A 6 -11.653 0.236 5.165 1.00 0.00 N ATOM 0 H GLN A 6 -6.768 -2.545 3.164 1.00 0.00 H new ATOM 0 HA GLN A 6 -9.322 -3.269 2.070 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -8.977 -2.641 4.435 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -8.409 -1.055 3.952 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -10.912 -1.295 2.706 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -11.141 -2.040 4.276 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -12.327 -0.512 5.328 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -11.773 1.140 5.622 1.00 0.00 H new ATOM 96 N CYS A 7 -7.847 -0.497 1.110 1.00 0.00 N ATOM 97 CA CYS A 7 -7.880 0.573 0.119 1.00 0.00 C ATOM 98 C CYS A 7 -7.664 0.018 -1.286 1.00 0.00 C ATOM 99 O CYS A 7 -8.171 0.566 -2.265 1.00 0.00 O ATOM 100 CB CYS A 7 -6.812 1.623 0.435 1.00 0.00 C ATOM 101 SG CYS A 7 -7.424 3.035 1.412 1.00 0.00 S ATOM 0 H CYS A 7 -7.000 -0.519 1.677 1.00 0.00 H new ATOM 0 HA CYS A 7 -8.863 1.042 0.159 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -5.997 1.145 0.978 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -6.396 1.996 -0.501 1.00 0.00 H new ATOM 106 N GLY A 8 -6.907 -1.071 -1.377 1.00 0.00 N ATOM 107 CA GLY A 8 -6.637 -1.682 -2.666 1.00 0.00 C ATOM 108 C GLY A 8 -5.165 -1.641 -3.027 1.00 0.00 C ATOM 109 O GLY A 8 -4.785 -1.065 -4.046 1.00 0.00 O ATOM 0 H GLY A 8 -6.476 -1.541 -0.581 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -6.976 -2.718 -2.653 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.212 -1.168 -3.436 1.00 0.00 H new ATOM 113 N MET A 9 -4.335 -2.254 -2.189 1.00 0.00 N ATOM 114 CA MET A 9 -2.896 -2.285 -2.424 1.00 0.00 C ATOM 115 C MET A 9 -2.508 -3.492 -3.273 1.00 0.00 C ATOM 116 O MET A 9 -1.885 -4.434 -2.784 1.00 0.00 O ATOM 117 CB MET A 9 -2.141 -2.316 -1.094 1.00 0.00 C ATOM 118 CG MET A 9 -2.508 -3.500 -0.215 1.00 0.00 C ATOM 119 SD MET A 9 -1.077 -4.221 0.615 1.00 0.00 S ATOM 120 CE MET A 9 -1.616 -5.918 0.807 1.00 0.00 C ATOM 0 H MET A 9 -4.634 -2.736 -1.341 1.00 0.00 H new ATOM 0 HA MET A 9 -2.622 -1.380 -2.967 1.00 0.00 H new ATOM 0 HB2 MET A 9 -1.070 -2.341 -1.294 1.00 0.00 H new ATOM 0 HB3 MET A 9 -2.342 -1.393 -0.550 1.00 0.00 H new ATOM 0 HG2 MET A 9 -3.234 -3.181 0.533 1.00 0.00 H new ATOM 0 HG3 MET A 9 -2.992 -4.263 -0.824 1.00 0.00 H new ATOM 0 HE1 MET A 9 -1.340 -6.278 1.798 1.00 0.00 H new ATOM 0 HE2 MET A 9 -2.698 -5.971 0.690 1.00 0.00 H new ATOM 0 HE3 MET A 9 -1.138 -6.539 0.050 1.00 0.00 H new ATOM 130 N VAL A 10 -2.879 -3.456 -4.549 1.00 0.00 N ATOM 131 CA VAL A 10 -2.567 -4.546 -5.465 1.00 0.00 C ATOM 132 C VAL A 10 -1.060 -4.681 -5.662 1.00 0.00 C ATOM 133 O VAL A 10 -0.550 -5.778 -5.890 1.00 0.00 O ATOM 134 CB VAL A 10 -3.242 -4.338 -6.836 1.00 0.00 C ATOM 135 CG1 VAL A 10 -2.748 -3.057 -7.490 1.00 0.00 C ATOM 136 CG2 VAL A 10 -2.999 -5.537 -7.741 1.00 0.00 C ATOM 0 H VAL A 10 -3.395 -2.684 -4.971 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.954 -5.461 -5.016 1.00 0.00 H new ATOM 0 HB VAL A 10 -4.316 -4.244 -6.678 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -3.237 -2.930 -8.456 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -2.983 -2.207 -6.849 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -1.669 -3.115 -7.634 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -3.483 -5.371 -8.703 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.927 -5.668 -7.892 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -3.412 -6.433 -7.277 1.00 0.00 H new ATOM 146 N GLU A 11 -0.354 -3.559 -5.571 1.00 0.00 N ATOM 147 CA GLU A 11 1.094 -3.552 -5.737 1.00 0.00 C ATOM 148 C GLU A 11 1.795 -3.659 -4.387 1.00 0.00 C ATOM 149 O GLU A 11 1.430 -2.976 -3.431 1.00 0.00 O ATOM 150 CB GLU A 11 1.539 -2.278 -6.457 1.00 0.00 C ATOM 151 CG GLU A 11 2.880 -2.414 -7.159 1.00 0.00 C ATOM 152 CD GLU A 11 3.079 -1.372 -8.243 1.00 0.00 C ATOM 153 OE1 GLU A 11 2.976 -0.166 -7.933 1.00 0.00 O ATOM 154 OE2 GLU A 11 3.338 -1.761 -9.401 1.00 0.00 O ATOM 0 H GLU A 11 -0.761 -2.643 -5.383 1.00 0.00 H new ATOM 0 HA GLU A 11 1.371 -4.417 -6.340 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.781 -2.001 -7.190 1.00 0.00 H new ATOM 0 HB3 GLU A 11 1.597 -1.464 -5.735 1.00 0.00 H new ATOM 0 HG2 GLU A 11 3.681 -2.327 -6.425 1.00 0.00 H new ATOM 0 HG3 GLU A 11 2.957 -3.409 -7.598 1.00 0.00 H new ATOM 161 N GLU A 12 2.804 -4.523 -4.316 1.00 0.00 N ATOM 162 CA GLU A 12 3.557 -4.722 -3.082 1.00 0.00 C ATOM 163 C GLU A 12 4.108 -3.398 -2.559 1.00 0.00 C ATOM 164 O GLU A 12 5.042 -2.834 -3.128 1.00 0.00 O ATOM 165 CB GLU A 12 4.704 -5.708 -3.314 1.00 0.00 C ATOM 166 CG GLU A 12 4.949 -6.641 -2.140 1.00 0.00 C ATOM 167 CD GLU A 12 6.310 -7.307 -2.199 1.00 0.00 C ATOM 168 OE1 GLU A 12 6.568 -8.046 -3.172 1.00 0.00 O ATOM 169 OE2 GLU A 12 7.118 -7.089 -1.272 1.00 0.00 O ATOM 0 H GLU A 12 3.119 -5.096 -5.099 1.00 0.00 H new ATOM 0 HA GLU A 12 2.878 -5.132 -2.334 1.00 0.00 H new ATOM 0 HB2 GLU A 12 4.487 -6.303 -4.201 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.617 -5.149 -3.520 1.00 0.00 H new ATOM 0 HG2 GLU A 12 4.864 -6.079 -1.210 1.00 0.00 H new ATOM 0 HG3 GLU A 12 4.174 -7.407 -2.122 1.00 0.00 H new ATOM 176 N CYS A 13 3.521 -2.909 -1.471 1.00 0.00 N ATOM 177 CA CYS A 13 3.951 -1.652 -0.870 1.00 0.00 C ATOM 178 C CYS A 13 5.337 -1.791 -0.249 1.00 0.00 C ATOM 179 O CYS A 13 5.567 -2.658 0.593 1.00 0.00 O ATOM 180 CB CYS A 13 2.946 -1.200 0.193 1.00 0.00 C ATOM 181 SG CYS A 13 1.203 -1.375 -0.309 1.00 0.00 S ATOM 0 H CYS A 13 2.747 -3.364 -0.988 1.00 0.00 H new ATOM 0 HA CYS A 13 4.000 -0.900 -1.658 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.111 -1.778 1.102 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.139 -0.156 0.439 1.00 0.00 H new ATOM 186 N ARG A 14 6.258 -0.930 -0.672 1.00 0.00 N ATOM 187 CA ARG A 14 7.622 -0.957 -0.158 1.00 0.00 C ATOM 188 C ARG A 14 8.092 0.447 0.212 1.00 0.00 C ATOM 189 O ARG A 14 8.368 0.733 1.376 1.00 0.00 O ATOM 190 CB ARG A 14 8.568 -1.567 -1.195 1.00 0.00 C ATOM 191 CG ARG A 14 8.165 -2.964 -1.637 1.00 0.00 C ATOM 192 CD ARG A 14 8.931 -4.032 -0.875 1.00 0.00 C ATOM 193 NE ARG A 14 9.015 -5.285 -1.623 1.00 0.00 N ATOM 194 CZ ARG A 14 9.693 -5.425 -2.760 1.00 0.00 C ATOM 195 NH1 ARG A 14 10.346 -4.394 -3.283 1.00 0.00 N ATOM 196 NH2 ARG A 14 9.718 -6.599 -3.375 1.00 0.00 N ATOM 0 H ARG A 14 6.084 -0.206 -1.369 1.00 0.00 H new ATOM 0 HA ARG A 14 7.633 -1.573 0.741 1.00 0.00 H new ATOM 0 HB2 ARG A 14 8.606 -0.915 -2.068 1.00 0.00 H new ATOM 0 HB3 ARG A 14 9.575 -1.603 -0.780 1.00 0.00 H new ATOM 0 HG2 ARG A 14 7.095 -3.101 -1.481 1.00 0.00 H new ATOM 0 HG3 ARG A 14 8.349 -3.076 -2.706 1.00 0.00 H new ATOM 0 HD2 ARG A 14 9.936 -3.671 -0.658 1.00 0.00 H new ATOM 0 HD3 ARG A 14 8.444 -4.214 0.083 1.00 0.00 H new ATOM 0 HE ARG A 14 8.526 -6.099 -1.252 1.00 0.00 H new ATOM 0 HH11 ARG A 14 10.330 -3.489 -2.813 1.00 0.00 H new ATOM 0 HH12 ARG A 14 10.864 -4.507 -4.154 1.00 0.00 H new ATOM 0 HH21 ARG A 14 9.218 -7.394 -2.977 1.00 0.00 H new ATOM 0 HH22 ARG A 14 10.237 -6.707 -4.246 1.00 0.00 H new ATOM 210 N LYS A 15 8.179 1.318 -0.788 1.00 0.00 N ATOM 211 CA LYS A 15 8.615 2.692 -0.568 1.00 0.00 C ATOM 212 C LYS A 15 10.029 2.730 0.003 1.00 0.00 C ATOM 213 O LYS A 15 10.537 3.844 0.248 1.00 0.00 O ATOM 214 CB LYS A 15 7.651 3.410 0.379 1.00 0.00 C ATOM 215 CG LYS A 15 6.280 3.665 -0.227 1.00 0.00 C ATOM 216 CD LYS A 15 6.314 4.820 -1.214 1.00 0.00 C ATOM 217 CE LYS A 15 5.122 4.782 -2.157 1.00 0.00 C ATOM 218 NZ LYS A 15 5.214 5.830 -3.210 1.00 0.00 N ATOM 0 H LYS A 15 7.954 1.097 -1.758 1.00 0.00 H new ATOM 0 HA LYS A 15 8.617 3.204 -1.530 1.00 0.00 H new ATOM 0 HB2 LYS A 15 7.534 2.815 1.285 1.00 0.00 H new ATOM 0 HB3 LYS A 15 8.090 4.362 0.678 1.00 0.00 H new ATOM 0 HG2 LYS A 15 5.931 2.764 -0.731 1.00 0.00 H new ATOM 0 HG3 LYS A 15 5.565 3.884 0.566 1.00 0.00 H new ATOM 0 HD2 LYS A 15 6.319 5.765 -0.670 1.00 0.00 H new ATOM 0 HD3 LYS A 15 7.238 4.780 -1.791 1.00 0.00 H new ATOM 0 HE2 LYS A 15 5.061 3.800 -2.626 1.00 0.00 H new ATOM 0 HE3 LYS A 15 4.203 4.920 -1.587 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 4.383 5.771 -3.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 5.246 6.769 -2.764 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 6.077 5.684 -3.771 1.00 0.00 H new TER 232 LYS A 15