USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 124 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 GLU N :NH3+ 142:sc= 0.0228 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -2.43! C(o=-2.4!,f=-12!) USER MOD Single : A 6 LYS NZ :NH3+ -158:sc= -0.224 (180deg=-1.13) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -2.944 -4.687 8.728 1.00 1.00 N ATOM 2 CA GLU A 1 -1.492 -5.015 8.676 1.00 1.00 C ATOM 3 C GLU A 1 -0.698 -3.902 9.354 1.00 1.00 C ATOM 4 O GLU A 1 -1.002 -2.722 9.189 1.00 1.00 O ATOM 5 CB GLU A 1 -1.055 -5.156 7.215 1.00 1.00 C ATOM 6 CG GLU A 1 0.418 -5.566 7.157 1.00 1.00 C ATOM 7 CD GLU A 1 0.848 -5.753 5.706 1.00 1.00 C ATOM 8 OE1 GLU A 1 -0.023 -5.841 4.857 1.00 1.00 O ATOM 9 OE2 GLU A 1 2.044 -5.801 5.464 1.00 1.00 O ATOM 0 H1 GLU A 1 -3.398 -4.979 7.839 1.00 1.00 H new ATOM 0 H2 GLU A 1 -3.385 -5.191 9.524 1.00 1.00 H new ATOM 0 H3 GLU A 1 -3.064 -3.662 8.858 1.00 1.00 H new ATOM 0 HA GLU A 1 -1.307 -5.955 9.196 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -1.670 -5.901 6.711 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -1.201 -4.213 6.688 1.00 1.00 H new ATOM 0 HG2 GLU A 1 1.035 -4.804 7.633 1.00 1.00 H new ATOM 0 HG3 GLU A 1 0.569 -6.492 7.712 1.00 1.00 H new ATOM 18 N LEU A 2 0.320 -4.289 10.116 1.00 1.00 N ATOM 19 CA LEU A 2 1.152 -3.314 10.814 1.00 1.00 C ATOM 20 C LEU A 2 1.953 -2.482 9.818 1.00 1.00 C ATOM 21 O LEU A 2 2.109 -1.273 9.989 1.00 1.00 O ATOM 22 CB LEU A 2 2.112 -4.032 11.767 1.00 1.00 C ATOM 23 CG LEU A 2 1.329 -4.665 12.928 1.00 1.00 C ATOM 24 CD1 LEU A 2 2.273 -5.561 13.736 1.00 1.00 C ATOM 25 CD2 LEU A 2 0.736 -3.570 13.844 1.00 1.00 C ATOM 0 H LEU A 2 0.588 -5.262 10.266 1.00 1.00 H new ATOM 0 HA LEU A 2 0.500 -2.652 11.384 1.00 1.00 H new ATOM 0 HB2 LEU A 2 2.664 -4.802 11.228 1.00 1.00 H new ATOM 0 HB3 LEU A 2 2.846 -3.326 12.155 1.00 1.00 H new ATOM 0 HG LEU A 2 0.508 -5.257 12.525 1.00 1.00 H new ATOM 0 HD11 LEU A 2 1.726 -6.015 14.562 1.00 1.00 H new ATOM 0 HD12 LEU A 2 2.672 -6.344 13.091 1.00 1.00 H new ATOM 0 HD13 LEU A 2 3.094 -4.962 14.130 1.00 1.00 H new ATOM 0 HD21 LEU A 2 0.185 -4.037 14.660 1.00 1.00 H new ATOM 0 HD22 LEU A 2 1.543 -2.961 14.252 1.00 1.00 H new ATOM 0 HD23 LEU A 2 0.061 -2.938 13.266 1.00 1.00 H new ATOM 37 N TYR A 3 2.460 -3.138 8.775 1.00 1.00 N ATOM 38 CA TYR A 3 3.247 -2.449 7.756 1.00 1.00 C ATOM 39 C TYR A 3 2.339 -1.902 6.660 1.00 1.00 C ATOM 40 O TYR A 3 1.963 -2.622 5.735 1.00 1.00 O ATOM 41 CB TYR A 3 4.255 -3.419 7.136 1.00 1.00 C ATOM 42 CG TYR A 3 5.154 -3.976 8.214 1.00 1.00 C ATOM 43 CD1 TYR A 3 6.316 -3.289 8.584 1.00 1.00 C ATOM 44 CD2 TYR A 3 4.823 -5.184 8.842 1.00 1.00 C ATOM 45 CE1 TYR A 3 7.149 -3.811 9.582 1.00 1.00 C ATOM 46 CE2 TYR A 3 5.655 -5.704 9.840 1.00 1.00 C ATOM 47 CZ TYR A 3 6.818 -5.018 10.210 1.00 1.00 C ATOM 48 OH TYR A 3 7.637 -5.532 11.192 1.00 1.00 O ATOM 0 H TYR A 3 2.341 -4.138 8.615 1.00 1.00 H new ATOM 0 HA TYR A 3 3.775 -1.621 8.229 1.00 1.00 H new ATOM 0 HB2 TYR A 3 3.731 -4.230 6.631 1.00 1.00 H new ATOM 0 HB3 TYR A 3 4.851 -2.906 6.381 1.00 1.00 H new ATOM 0 HD1 TYR A 3 6.570 -2.357 8.101 1.00 1.00 H new ATOM 0 HD2 TYR A 3 3.926 -5.714 8.556 1.00 1.00 H new ATOM 0 HE1 TYR A 3 8.047 -3.282 9.867 1.00 1.00 H new ATOM 0 HE2 TYR A 3 5.400 -6.635 10.325 1.00 1.00 H new ATOM 0 HH TYR A 3 7.261 -6.374 11.524 1.00 1.00 H new ATOM 58 N GLU A 4 1.986 -0.623 6.769 1.00 1.00 N ATOM 59 CA GLU A 4 1.118 0.015 5.781 1.00 1.00 C ATOM 60 C GLU A 4 1.949 0.628 4.657 1.00 1.00 C ATOM 61 O GLU A 4 2.333 1.795 4.724 1.00 1.00 O ATOM 62 CB GLU A 4 0.284 1.109 6.451 1.00 1.00 C ATOM 63 CG GLU A 4 -0.713 0.469 7.418 1.00 1.00 C ATOM 64 CD GLU A 4 -1.492 1.552 8.158 1.00 1.00 C ATOM 65 OE1 GLU A 4 -1.246 2.717 7.892 1.00 1.00 O ATOM 66 OE2 GLU A 4 -2.324 1.200 8.979 1.00 1.00 O ATOM 0 H GLU A 4 2.286 -0.010 7.527 1.00 1.00 H new ATOM 0 HA GLU A 4 0.457 -0.743 5.360 1.00 1.00 H new ATOM 0 HB2 GLU A 4 0.934 1.800 6.987 1.00 1.00 H new ATOM 0 HB3 GLU A 4 -0.246 1.690 5.697 1.00 1.00 H new ATOM 0 HG2 GLU A 4 -1.401 -0.175 6.870 1.00 1.00 H new ATOM 0 HG3 GLU A 4 -0.185 -0.163 8.132 1.00 1.00 H new ATOM 73 N ASN A 5 2.222 -0.168 3.623 1.00 1.00 N ATOM 74 CA ASN A 5 3.012 0.301 2.482 1.00 1.00 C ATOM 75 C ASN A 5 2.098 0.704 1.328 1.00 1.00 C ATOM 76 O ASN A 5 0.875 0.688 1.455 1.00 1.00 O ATOM 77 CB ASN A 5 3.963 -0.804 2.019 1.00 1.00 C ATOM 78 CG ASN A 5 3.169 -2.011 1.531 1.00 1.00 C ATOM 79 OD1 ASN A 5 1.956 -1.920 1.344 1.00 1.00 O ATOM 80 ND2 ASN A 5 3.785 -3.140 1.315 1.00 1.00 N ATOM 0 H ASN A 5 1.910 -1.136 3.551 1.00 1.00 H new ATOM 0 HA ASN A 5 3.589 1.171 2.795 1.00 1.00 H new ATOM 0 HB2 ASN A 5 4.602 -0.432 1.218 1.00 1.00 H new ATOM 0 HB3 ASN A 5 4.618 -1.098 2.839 1.00 1.00 H new ATOM 0 HD21 ASN A 5 3.261 -3.953 0.990 1.00 1.00 H new ATOM 0 HD22 ASN A 5 4.790 -3.210 1.471 1.00 1.00 H new ATOM 87 N LYS A 6 2.707 1.058 0.199 1.00 1.00 N ATOM 88 CA LYS A 6 1.951 1.457 -0.988 1.00 1.00 C ATOM 89 C LYS A 6 1.565 0.213 -1.813 1.00 1.00 C ATOM 90 O LYS A 6 0.400 -0.069 -1.962 1.00 1.00 O ATOM 91 CB LYS A 6 2.788 2.452 -1.831 1.00 1.00 C ATOM 92 CG LYS A 6 2.387 3.900 -1.509 1.00 1.00 C ATOM 93 CD LYS A 6 2.724 4.210 -0.048 1.00 1.00 C ATOM 94 CE LYS A 6 2.296 5.640 0.285 1.00 1.00 C ATOM 95 NZ LYS A 6 2.759 6.560 -0.793 1.00 1.00 N ATOM 0 H LYS A 6 3.720 1.077 0.080 1.00 1.00 H new ATOM 0 HA LYS A 6 1.031 1.956 -0.683 1.00 1.00 H new ATOM 0 HB2 LYS A 6 3.849 2.308 -1.627 1.00 1.00 H new ATOM 0 HB3 LYS A 6 2.638 2.254 -2.892 1.00 1.00 H new ATOM 0 HG2 LYS A 6 2.913 4.590 -2.169 1.00 1.00 H new ATOM 0 HG3 LYS A 6 1.321 4.041 -1.685 1.00 1.00 H new ATOM 0 HD2 LYS A 6 2.216 3.505 0.610 1.00 1.00 H new ATOM 0 HD3 LYS A 6 3.794 4.091 0.122 1.00 1.00 H new ATOM 0 HE2 LYS A 6 1.212 5.693 0.383 1.00 1.00 H new ATOM 0 HE3 LYS A 6 2.718 5.944 1.243 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 2.813 7.530 -0.422 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 3.699 6.263 -1.123 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 2.088 6.530 -1.587 1.00 1.00 H new ATOM 109 N PRO A 7 2.514 -0.523 -2.328 1.00 1.00 N ATOM 110 CA PRO A 7 2.277 -1.762 -3.125 1.00 1.00 C ATOM 111 C PRO A 7 1.000 -2.513 -2.759 1.00 1.00 C ATOM 112 O PRO A 7 0.406 -3.173 -3.610 1.00 1.00 O ATOM 113 CB PRO A 7 3.500 -2.587 -2.782 1.00 1.00 C ATOM 114 CG PRO A 7 4.607 -1.586 -2.624 1.00 1.00 C ATOM 115 CD PRO A 7 3.938 -0.248 -2.243 1.00 1.00 C ATOM 0 HA PRO A 7 2.140 -1.543 -4.184 1.00 1.00 H new ATOM 0 HB2 PRO A 7 3.348 -3.157 -1.865 1.00 1.00 H new ATOM 0 HB3 PRO A 7 3.726 -3.305 -3.570 1.00 1.00 H new ATOM 0 HG2 PRO A 7 5.309 -1.902 -1.852 1.00 1.00 H new ATOM 0 HG3 PRO A 7 5.175 -1.486 -3.549 1.00 1.00 H new ATOM 0 HD2 PRO A 7 4.223 0.068 -1.240 1.00 1.00 H new ATOM 0 HD3 PRO A 7 4.230 0.551 -2.924 1.00 1.00 H new ATOM 123 N ARG A 8 0.547 -2.382 -1.517 1.00 1.00 N ATOM 124 CA ARG A 8 -0.697 -3.029 -1.113 1.00 1.00 C ATOM 125 C ARG A 8 -1.813 -2.070 -1.491 1.00 1.00 C ATOM 126 O ARG A 8 -2.801 -2.437 -2.127 1.00 1.00 O ATOM 127 CB ARG A 8 -0.694 -3.318 0.403 1.00 1.00 C ATOM 128 CG ARG A 8 -0.943 -2.035 1.211 1.00 1.00 C ATOM 129 CD ARG A 8 -0.739 -2.326 2.696 1.00 1.00 C ATOM 130 NE ARG A 8 -0.993 -1.122 3.484 1.00 1.00 N ATOM 131 CZ ARG A 8 -2.210 -0.828 3.935 1.00 1.00 C ATOM 132 NH1 ARG A 8 -3.216 -1.616 3.669 1.00 1.00 N ATOM 133 NH2 ARG A 8 -2.399 0.255 4.640 1.00 1.00 N ATOM 0 H ARG A 8 1.011 -1.845 -0.785 1.00 1.00 H new ATOM 0 HA ARG A 8 -0.827 -3.991 -1.608 1.00 1.00 H new ATOM 0 HB2 ARG A 8 -1.463 -4.054 0.638 1.00 1.00 H new ATOM 0 HB3 ARG A 8 0.263 -3.753 0.692 1.00 1.00 H new ATOM 0 HG2 ARG A 8 -0.262 -1.249 0.886 1.00 1.00 H new ATOM 0 HG3 ARG A 8 -1.956 -1.672 1.036 1.00 1.00 H new ATOM 0 HD2 ARG A 8 -1.409 -3.125 3.013 1.00 1.00 H new ATOM 0 HD3 ARG A 8 0.279 -2.675 2.869 1.00 1.00 H new ATOM 0 HE ARG A 8 -0.219 -0.492 3.693 1.00 1.00 H new ATOM 0 HH11 ARG A 8 -3.070 -2.459 3.114 1.00 1.00 H new ATOM 0 HH12 ARG A 8 -4.148 -1.388 4.016 1.00 1.00 H new ATOM 0 HH21 ARG A 8 -1.614 0.874 4.844 1.00 1.00 H new ATOM 0 HH22 ARG A 8 -3.331 0.482 4.986 1.00 1.00 H new ATOM 147 N ARG A 9 -1.581 -0.812 -1.133 1.00 1.00 N ATOM 148 CA ARG A 9 -2.471 0.294 -1.452 1.00 1.00 C ATOM 149 C ARG A 9 -1.702 1.349 -2.266 1.00 1.00 C ATOM 150 O ARG A 9 -1.510 2.473 -1.804 1.00 1.00 O ATOM 151 CB ARG A 9 -2.988 0.898 -0.139 1.00 1.00 C ATOM 152 CG ARG A 9 -4.273 0.185 0.302 1.00 1.00 C ATOM 153 CD ARG A 9 -4.673 0.656 1.703 1.00 1.00 C ATOM 154 NE ARG A 9 -4.984 2.084 1.696 1.00 1.00 N ATOM 155 CZ ARG A 9 -4.051 3.003 1.939 1.00 1.00 C ATOM 156 NH1 ARG A 9 -2.819 2.643 2.173 1.00 1.00 N ATOM 157 NH2 ARG A 9 -4.368 4.270 1.937 1.00 1.00 N ATOM 0 H ARG A 9 -0.756 -0.529 -0.605 1.00 1.00 H new ATOM 0 HA ARG A 9 -3.316 -0.054 -2.047 1.00 1.00 H new ATOM 0 HB2 ARG A 9 -2.228 0.806 0.637 1.00 1.00 H new ATOM 0 HB3 ARG A 9 -3.181 1.963 -0.271 1.00 1.00 H new ATOM 0 HG2 ARG A 9 -5.076 0.393 -0.405 1.00 1.00 H new ATOM 0 HG3 ARG A 9 -4.120 -0.894 0.301 1.00 1.00 H new ATOM 0 HD2 ARG A 9 -5.539 0.091 2.049 1.00 1.00 H new ATOM 0 HD3 ARG A 9 -3.862 0.458 2.404 1.00 1.00 H new ATOM 0 HE ARG A 9 -5.939 2.384 1.500 1.00 1.00 H new ATOM 0 HH11 ARG A 9 -2.567 1.655 2.170 1.00 1.00 H new ATOM 0 HH12 ARG A 9 -2.108 3.350 2.359 1.00 1.00 H new ATOM 0 HH21 ARG A 9 -5.329 4.555 1.749 1.00 1.00 H new ATOM 0 HH22 ARG A 9 -3.654 4.975 2.123 1.00 1.00 H new ATOM 171 N PRO A 10 -1.224 1.003 -3.440 1.00 1.00 N ATOM 172 CA PRO A 10 -0.423 1.934 -4.288 1.00 1.00 C ATOM 173 C PRO A 10 -1.291 3.001 -4.952 1.00 1.00 C ATOM 174 O PRO A 10 -2.502 2.826 -5.100 1.00 1.00 O ATOM 175 CB PRO A 10 0.204 0.995 -5.324 1.00 1.00 C ATOM 176 CG PRO A 10 -0.821 -0.066 -5.503 1.00 1.00 C ATOM 177 CD PRO A 10 -1.394 -0.303 -4.108 1.00 1.00 C ATOM 0 HA PRO A 10 0.311 2.501 -3.716 1.00 1.00 H new ATOM 0 HB2 PRO A 10 0.412 1.513 -6.260 1.00 1.00 H new ATOM 0 HB3 PRO A 10 1.149 0.583 -4.971 1.00 1.00 H new ATOM 0 HG2 PRO A 10 -1.597 0.249 -6.200 1.00 1.00 H new ATOM 0 HG3 PRO A 10 -0.380 -0.977 -5.908 1.00 1.00 H new ATOM 0 HD2 PRO A 10 -2.442 -0.599 -4.149 1.00 1.00 H new ATOM 0 HD3 PRO A 10 -0.859 -1.095 -3.583 1.00 1.00 H new ATOM 185 N TYR A 11 -0.666 4.105 -5.357 1.00 1.00 N ATOM 186 CA TYR A 11 -1.391 5.192 -6.012 1.00 1.00 C ATOM 187 C TYR A 11 -1.418 4.963 -7.519 1.00 1.00 C ATOM 188 O TYR A 11 -1.909 5.800 -8.278 1.00 1.00 O ATOM 189 CB TYR A 11 -0.711 6.535 -5.705 1.00 1.00 C ATOM 190 CG TYR A 11 -1.074 6.985 -4.307 1.00 1.00 C ATOM 191 CD1 TYR A 11 -2.335 7.539 -4.057 1.00 1.00 C ATOM 192 CD2 TYR A 11 -0.150 6.848 -3.264 1.00 1.00 C ATOM 193 CE1 TYR A 11 -2.673 7.956 -2.765 1.00 1.00 C ATOM 194 CE2 TYR A 11 -0.489 7.266 -1.971 1.00 1.00 C ATOM 195 CZ TYR A 11 -1.750 7.820 -1.721 1.00 1.00 C ATOM 196 OH TYR A 11 -2.084 8.231 -0.446 1.00 1.00 O ATOM 0 H TYR A 11 0.334 4.270 -5.244 1.00 1.00 H new ATOM 0 HA TYR A 11 -2.413 5.214 -5.634 1.00 1.00 H new ATOM 0 HB2 TYR A 11 0.371 6.435 -5.795 1.00 1.00 H new ATOM 0 HB3 TYR A 11 -1.023 7.286 -6.431 1.00 1.00 H new ATOM 0 HD1 TYR A 11 -3.047 7.645 -4.862 1.00 1.00 H new ATOM 0 HD2 TYR A 11 0.823 6.421 -3.456 1.00 1.00 H new ATOM 0 HE1 TYR A 11 -3.646 8.383 -2.573 1.00 1.00 H new ATOM 0 HE2 TYR A 11 0.223 7.161 -1.166 1.00 1.00 H new ATOM 0 HH TYR A 11 -1.331 8.065 0.159 1.00 1.00 H new ATOM 206 N ILE A 12 -0.888 3.821 -7.943 1.00 1.00 N ATOM 207 CA ILE A 12 -0.853 3.479 -9.360 1.00 1.00 C ATOM 208 C ILE A 12 -2.273 3.338 -9.905 1.00 1.00 C ATOM 209 O ILE A 12 -2.583 3.826 -10.992 1.00 1.00 O ATOM 210 CB ILE A 12 -0.088 2.168 -9.556 1.00 1.00 C ATOM 211 CG1 ILE A 12 1.388 2.388 -9.213 1.00 1.00 C ATOM 212 CG2 ILE A 12 -0.204 1.711 -11.013 1.00 1.00 C ATOM 213 CD1 ILE A 12 2.102 1.038 -9.133 1.00 1.00 C ATOM 0 H ILE A 12 -0.478 3.118 -7.328 1.00 1.00 H new ATOM 0 HA ILE A 12 -0.346 4.276 -9.904 1.00 1.00 H new ATOM 0 HB ILE A 12 -0.511 1.404 -8.904 1.00 1.00 H new ATOM 0 HG12 ILE A 12 1.858 3.015 -9.970 1.00 1.00 H new ATOM 0 HG13 ILE A 12 1.477 2.915 -8.263 1.00 1.00 H new ATOM 0 HG21 ILE A 12 0.343 0.777 -11.146 1.00 1.00 H new ATOM 0 HG22 ILE A 12 -1.253 1.556 -11.263 1.00 1.00 H new ATOM 0 HG23 ILE A 12 0.216 2.474 -11.668 1.00 1.00 H new ATOM 0 HD11 ILE A 12 3.152 1.196 -8.889 1.00 1.00 H new ATOM 0 HD12 ILE A 12 1.638 0.426 -8.360 1.00 1.00 H new ATOM 0 HD13 ILE A 12 2.025 0.528 -10.093 1.00 1.00 H new ATOM 225 N LEU A 13 -3.130 2.667 -9.141 1.00 1.00 N ATOM 226 CA LEU A 13 -4.513 2.467 -9.555 1.00 1.00 C ATOM 227 C LEU A 13 -5.334 3.728 -9.302 1.00 1.00 C ATOM 228 O LEU A 13 -6.383 3.616 -8.689 1.00 1.00 O ATOM 229 CB LEU A 13 -5.127 1.297 -8.782 1.00 1.00 C ATOM 230 CG LEU A 13 -4.274 0.036 -8.974 1.00 1.00 C ATOM 231 CD1 LEU A 13 -4.869 -1.103 -8.143 1.00 1.00 C ATOM 232 CD2 LEU A 13 -4.252 -0.366 -10.460 1.00 1.00 C ATOM 233 OXT LEU A 13 -4.900 4.787 -9.724 1.00 1.00 O ATOM 0 H LEU A 13 -2.893 2.256 -8.238 1.00 1.00 H new ATOM 0 HA LEU A 13 -4.524 2.244 -10.622 1.00 1.00 H new ATOM 0 HB2 LEU A 13 -5.192 1.544 -7.722 1.00 1.00 H new ATOM 0 HB3 LEU A 13 -6.144 1.115 -9.129 1.00 1.00 H new ATOM 0 HG LEU A 13 -3.254 0.237 -8.648 1.00 1.00 H new ATOM 0 HD11 LEU A 13 -4.267 -2.002 -8.275 1.00 1.00 H new ATOM 0 HD12 LEU A 13 -4.874 -0.821 -7.090 1.00 1.00 H new ATOM 0 HD13 LEU A 13 -5.890 -1.298 -8.471 1.00 1.00 H new ATOM 0 HD21 LEU A 13 -3.644 -1.262 -10.586 1.00 1.00 H new ATOM 0 HD22 LEU A 13 -5.269 -0.567 -10.798 1.00 1.00 H new ATOM 0 HD23 LEU A 13 -3.828 0.446 -11.050 1.00 1.00 H new TER 245 LEU A 13