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+ -165:sc= -0.0488 (180deg=-0.461) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -0.828 K(o=-0.83,f=-3.8!) USER MOD Single : A 6 LYS NZ :NH3+ 150:sc= -0.242 (180deg=-1.27!) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -4.903 -10.700 10.876 1.00 1.00 N ATOM 2 CA GLU A 1 -5.828 -11.233 9.838 1.00 1.00 C ATOM 3 C GLU A 1 -6.319 -10.086 8.963 1.00 1.00 C ATOM 4 O GLU A 1 -6.676 -10.284 7.802 1.00 1.00 O ATOM 5 CB GLU A 1 -7.014 -11.921 10.522 1.00 1.00 C ATOM 6 CG GLU A 1 -7.955 -12.502 9.462 1.00 1.00 C ATOM 7 CD GLU A 1 -9.099 -13.251 10.136 1.00 1.00 C ATOM 8 OE1 GLU A 1 -9.228 -13.133 11.343 1.00 1.00 O ATOM 9 OE2 GLU A 1 -9.827 -13.935 9.436 1.00 1.00 O ATOM 0 H1 GLU A 1 -4.374 -11.485 11.306 1.00 1.00 H new ATOM 0 H2 GLU A 1 -4.237 -10.033 10.438 1.00 1.00 H new ATOM 0 H3 GLU A 1 -5.451 -10.209 11.611 1.00 1.00 H new ATOM 0 HA GLU A 1 -5.307 -11.959 9.214 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -6.657 -12.714 11.179 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -7.551 -11.207 11.146 1.00 1.00 H new ATOM 0 HG2 GLU A 1 -8.351 -11.701 8.837 1.00 1.00 H new ATOM 0 HG3 GLU A 1 -7.405 -13.176 8.805 1.00 1.00 H new ATOM 18 N LEU A 2 -6.332 -8.888 9.532 1.00 1.00 N ATOM 19 CA LEU A 2 -6.779 -7.709 8.805 1.00 1.00 C ATOM 20 C LEU A 2 -5.723 -7.264 7.799 1.00 1.00 C ATOM 21 O LEU A 2 -4.524 -7.410 8.037 1.00 1.00 O ATOM 22 CB LEU A 2 -7.058 -6.578 9.794 1.00 1.00 C ATOM 23 CG LEU A 2 -8.080 -7.049 10.834 1.00 1.00 C ATOM 24 CD1 LEU A 2 -8.278 -5.947 11.880 1.00 1.00 C ATOM 25 CD2 LEU A 2 -9.426 -7.361 10.152 1.00 1.00 C ATOM 0 H LEU A 2 -6.039 -8.708 10.492 1.00 1.00 H new ATOM 0 HA LEU A 2 -7.691 -7.957 8.262 1.00 1.00 H new ATOM 0 HB2 LEU A 2 -6.134 -6.276 10.287 1.00 1.00 H new ATOM 0 HB3 LEU A 2 -7.438 -5.704 9.265 1.00 1.00 H new ATOM 0 HG LEU A 2 -7.711 -7.954 11.316 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -9.004 -6.277 12.623 1.00 1.00 H new ATOM 0 HD12 LEU A 2 -7.328 -5.736 12.370 1.00 1.00 H new ATOM 0 HD13 LEU A 2 -8.643 -5.043 11.392 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -10.144 -7.695 10.901 1.00 1.00 H new ATOM 0 HD22 LEU A 2 -9.803 -6.463 9.663 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -9.284 -8.146 9.410 1.00 1.00 H new ATOM 37 N TYR A 3 -6.177 -6.720 6.674 1.00 1.00 N ATOM 38 CA TYR A 3 -5.262 -6.257 5.637 1.00 1.00 C ATOM 39 C TYR A 3 -4.479 -5.043 6.127 1.00 1.00 C ATOM 40 O TYR A 3 -5.043 -4.132 6.733 1.00 1.00 O ATOM 41 CB TYR A 3 -6.046 -5.891 4.376 1.00 1.00 C ATOM 42 CG TYR A 3 -5.085 -5.488 3.282 1.00 1.00 C ATOM 43 CD1 TYR A 3 -4.434 -6.470 2.527 1.00 1.00 C ATOM 44 CD2 TYR A 3 -4.850 -4.132 3.019 1.00 1.00 C ATOM 45 CE1 TYR A 3 -3.548 -6.099 1.509 1.00 1.00 C ATOM 46 CE2 TYR A 3 -3.962 -3.761 2.002 1.00 1.00 C ATOM 47 CZ TYR A 3 -3.311 -4.744 1.247 1.00 1.00 C ATOM 48 OH TYR A 3 -2.438 -4.377 0.243 1.00 1.00 O ATOM 0 H TYR A 3 -7.165 -6.590 6.458 1.00 1.00 H new ATOM 0 HA TYR A 3 -4.561 -7.059 5.405 1.00 1.00 H new ATOM 0 HB2 TYR A 3 -6.648 -6.739 4.051 1.00 1.00 H new ATOM 0 HB3 TYR A 3 -6.735 -5.074 4.588 1.00 1.00 H new ATOM 0 HD1 TYR A 3 -4.615 -7.515 2.730 1.00 1.00 H new ATOM 0 HD2 TYR A 3 -5.353 -3.374 3.600 1.00 1.00 H new ATOM 0 HE1 TYR A 3 -3.047 -6.858 0.926 1.00 1.00 H new ATOM 0 HE2 TYR A 3 -3.779 -2.716 1.800 1.00 1.00 H new ATOM 0 HH TYR A 3 -2.389 -3.399 0.193 1.00 1.00 H new ATOM 58 N GLU A 4 -3.174 -5.043 5.870 1.00 1.00 N ATOM 59 CA GLU A 4 -2.324 -3.937 6.299 1.00 1.00 C ATOM 60 C GLU A 4 -2.645 -2.676 5.498 1.00 1.00 C ATOM 61 O GLU A 4 -3.805 -2.276 5.400 1.00 1.00 O ATOM 62 CB GLU A 4 -0.844 -4.308 6.124 1.00 1.00 C ATOM 63 CG GLU A 4 -0.477 -5.486 7.044 1.00 1.00 C ATOM 64 CD GLU A 4 -0.868 -6.812 6.394 1.00 1.00 C ATOM 65 OE1 GLU A 4 -1.469 -6.777 5.334 1.00 1.00 O ATOM 66 OE2 GLU A 4 -0.556 -7.843 6.968 1.00 1.00 O ATOM 0 H GLU A 4 -2.686 -5.788 5.372 1.00 1.00 H new ATOM 0 HA GLU A 4 -2.518 -3.740 7.353 1.00 1.00 H new ATOM 0 HB2 GLU A 4 -0.649 -4.574 5.085 1.00 1.00 H new ATOM 0 HB3 GLU A 4 -0.216 -3.447 6.356 1.00 1.00 H new ATOM 0 HG2 GLU A 4 0.594 -5.476 7.249 1.00 1.00 H new ATOM 0 HG3 GLU A 4 -0.986 -5.380 8.002 1.00 1.00 H new ATOM 73 N ASN A 5 -1.618 -2.047 4.931 1.00 1.00 N ATOM 74 CA ASN A 5 -1.821 -0.829 4.152 1.00 1.00 C ATOM 75 C ASN A 5 -0.669 -0.604 3.178 1.00 1.00 C ATOM 76 O ASN A 5 0.332 -1.319 3.206 1.00 1.00 O ATOM 77 CB ASN A 5 -1.934 0.375 5.090 1.00 1.00 C ATOM 78 CG ASN A 5 -0.697 0.462 5.976 1.00 1.00 C ATOM 79 OD1 ASN A 5 0.287 -0.239 5.741 1.00 1.00 O ATOM 80 ND2 ASN A 5 -0.686 1.288 6.988 1.00 1.00 N ATOM 0 H ASN A 5 -0.648 -2.356 4.995 1.00 1.00 H new ATOM 0 HA ASN A 5 -2.743 -0.941 3.581 1.00 1.00 H new ATOM 0 HB2 ASN A 5 -2.040 1.291 4.509 1.00 1.00 H new ATOM 0 HB3 ASN A 5 -2.828 0.283 5.707 1.00 1.00 H new ATOM 0 HD21 ASN A 5 0.139 1.353 7.585 1.00 1.00 H new ATOM 0 HD22 ASN A 5 -1.502 1.868 7.182 1.00 1.00 H new ATOM 87 N LYS A 6 -0.822 0.401 2.321 1.00 1.00 N ATOM 88 CA LYS A 6 0.207 0.732 1.339 1.00 1.00 C ATOM 89 C LYS A 6 1.445 1.277 2.051 1.00 1.00 C ATOM 90 O LYS A 6 1.362 1.700 3.205 1.00 1.00 O ATOM 91 CB LYS A 6 -0.333 1.793 0.340 1.00 1.00 C ATOM 92 CG LYS A 6 -1.558 2.499 0.944 1.00 1.00 C ATOM 93 CD LYS A 6 -1.922 3.741 0.116 1.00 1.00 C ATOM 94 CE LYS A 6 -2.655 3.323 -1.164 1.00 1.00 C ATOM 95 NZ LYS A 6 -3.851 2.507 -0.813 1.00 1.00 N ATOM 0 H LYS A 6 -1.647 1.000 2.286 1.00 1.00 H new ATOM 0 HA LYS A 6 0.476 -0.170 0.789 1.00 1.00 H new ATOM 0 HB2 LYS A 6 0.445 2.523 0.114 1.00 1.00 H new ATOM 0 HB3 LYS A 6 -0.604 1.315 -0.601 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -2.404 1.812 0.973 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -1.348 2.789 1.973 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -2.552 4.408 0.704 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -1.019 4.296 -0.137 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -2.958 4.206 -1.726 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -1.987 2.749 -1.806 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -4.589 2.645 -1.533 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -3.587 1.502 -0.776 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -4.214 2.804 0.115 1.00 1.00 H new ATOM 109 N PRO A 7 2.577 1.313 1.390 1.00 1.00 N ATOM 110 CA PRO A 7 3.820 1.861 1.981 1.00 1.00 C ATOM 111 C PRO A 7 3.866 3.356 1.711 1.00 1.00 C ATOM 112 O PRO A 7 3.029 4.105 2.215 1.00 1.00 O ATOM 113 CB PRO A 7 4.899 1.114 1.212 1.00 1.00 C ATOM 114 CG PRO A 7 4.344 1.043 -0.168 1.00 1.00 C ATOM 115 CD PRO A 7 2.824 0.848 0.005 1.00 1.00 C ATOM 0 HA PRO A 7 3.919 1.739 3.060 1.00 1.00 H new ATOM 0 HB2 PRO A 7 5.851 1.644 1.237 1.00 1.00 H new ATOM 0 HB3 PRO A 7 5.076 0.122 1.627 1.00 1.00 H new ATOM 0 HG2 PRO A 7 4.561 1.954 -0.725 1.00 1.00 H new ATOM 0 HG3 PRO A 7 4.784 0.216 -0.725 1.00 1.00 H new ATOM 0 HD2 PRO A 7 2.258 1.431 -0.722 1.00 1.00 H new ATOM 0 HD3 PRO A 7 2.534 -0.194 -0.127 1.00 1.00 H new ATOM 123 N ARG A 8 4.794 3.786 0.863 1.00 1.00 N ATOM 124 CA ARG A 8 4.856 5.188 0.491 1.00 1.00 C ATOM 125 C ARG A 8 3.889 5.398 -0.661 1.00 1.00 C ATOM 126 O ARG A 8 2.813 4.797 -0.687 1.00 1.00 O ATOM 127 CB ARG A 8 6.289 5.583 0.084 1.00 1.00 C ATOM 128 CG ARG A 8 6.499 7.085 0.317 1.00 1.00 C ATOM 129 CD ARG A 8 7.912 7.484 -0.110 1.00 1.00 C ATOM 130 NE ARG A 8 8.171 8.872 0.259 1.00 1.00 N ATOM 131 CZ ARG A 8 7.775 9.877 -0.517 1.00 1.00 C ATOM 132 NH1 ARG A 8 7.164 9.632 -1.643 1.00 1.00 N ATOM 133 NH2 ARG A 8 8.003 11.110 -0.154 1.00 1.00 N ATOM 0 H ARG A 8 5.501 3.193 0.428 1.00 1.00 H new ATOM 0 HA ARG A 8 4.580 5.818 1.337 1.00 1.00 H new ATOM 0 HB2 ARG A 8 7.013 5.011 0.664 1.00 1.00 H new ATOM 0 HB3 ARG A 8 6.459 5.341 -0.965 1.00 1.00 H new ATOM 0 HG2 ARG A 8 5.763 7.656 -0.249 1.00 1.00 H new ATOM 0 HG3 ARG A 8 6.346 7.324 1.370 1.00 1.00 H new ATOM 0 HD2 ARG A 8 8.643 6.830 0.366 1.00 1.00 H new ATOM 0 HD3 ARG A 8 8.025 7.358 -1.187 1.00 1.00 H new ATOM 0 HE ARG A 8 8.665 9.075 1.128 1.00 1.00 H new ATOM 0 HH11 ARG A 8 6.989 8.669 -1.929 1.00 1.00 H new ATOM 0 HH12 ARG A 8 6.861 10.404 -2.237 1.00 1.00 H new ATOM 0 HH21 ARG A 8 8.485 11.302 0.724 1.00 1.00 H new ATOM 0 HH22 ARG A 8 7.700 11.881 -0.749 1.00 1.00 H new ATOM 147 N ARG A 9 4.284 6.196 -1.640 1.00 1.00 N ATOM 148 CA ARG A 9 3.443 6.393 -2.807 1.00 1.00 C ATOM 149 C ARG A 9 3.682 5.206 -3.746 1.00 1.00 C ATOM 150 O ARG A 9 4.816 4.994 -4.173 1.00 1.00 O ATOM 151 CB ARG A 9 3.806 7.703 -3.514 1.00 1.00 C ATOM 152 CG ARG A 9 3.218 8.885 -2.742 1.00 1.00 C ATOM 153 CD ARG A 9 3.600 10.192 -3.438 1.00 1.00 C ATOM 154 NE ARG A 9 3.092 10.203 -4.805 1.00 1.00 N ATOM 155 CZ ARG A 9 3.006 11.334 -5.498 1.00 1.00 C ATOM 156 NH1 ARG A 9 3.393 12.459 -4.963 1.00 1.00 N ATOM 157 NH2 ARG A 9 2.535 11.316 -6.714 1.00 1.00 N ATOM 0 H ARG A 9 5.166 6.709 -1.651 1.00 1.00 H new ATOM 0 HA ARG A 9 2.394 6.453 -2.515 1.00 1.00 H new ATOM 0 HB2 ARG A 9 4.889 7.803 -3.582 1.00 1.00 H new ATOM 0 HB3 ARG A 9 3.422 7.695 -4.534 1.00 1.00 H new ATOM 0 HG2 ARG A 9 2.133 8.794 -2.688 1.00 1.00 H new ATOM 0 HG3 ARG A 9 3.590 8.884 -1.717 1.00 1.00 H new ATOM 0 HD2 ARG A 9 3.194 11.039 -2.885 1.00 1.00 H new ATOM 0 HD3 ARG A 9 4.684 10.306 -3.444 1.00 1.00 H new ATOM 0 HE ARG A 9 2.797 9.327 -5.237 1.00 1.00 H new ATOM 0 HH11 ARG A 9 3.762 12.471 -4.012 1.00 1.00 H new ATOM 0 HH12 ARG A 9 3.327 13.326 -5.496 1.00 1.00 H new ATOM 0 HH21 ARG A 9 2.234 10.435 -7.131 1.00 1.00 H new ATOM 0 HH22 ARG A 9 2.468 12.183 -7.248 1.00 1.00 H new ATOM 171 N PRO A 10 2.688 4.400 -4.050 1.00 1.00 N ATOM 172 CA PRO A 10 2.902 3.207 -4.916 1.00 1.00 C ATOM 173 C PRO A 10 3.150 3.589 -6.376 1.00 1.00 C ATOM 174 O PRO A 10 2.776 4.676 -6.817 1.00 1.00 O ATOM 175 CB PRO A 10 1.610 2.399 -4.745 1.00 1.00 C ATOM 176 CG PRO A 10 0.565 3.421 -4.446 1.00 1.00 C ATOM 177 CD PRO A 10 1.270 4.519 -3.640 1.00 1.00 C ATOM 0 HA PRO A 10 3.791 2.642 -4.634 1.00 1.00 H new ATOM 0 HB2 PRO A 10 1.370 1.839 -5.649 1.00 1.00 H new ATOM 0 HB3 PRO A 10 1.699 1.675 -3.935 1.00 1.00 H new ATOM 0 HG2 PRO A 10 0.138 3.824 -5.365 1.00 1.00 H new ATOM 0 HG3 PRO A 10 -0.256 2.985 -3.877 1.00 1.00 H new ATOM 0 HD2 PRO A 10 0.868 5.506 -3.870 1.00 1.00 H new ATOM 0 HD3 PRO A 10 1.149 4.368 -2.567 1.00 1.00 H new ATOM 185 N TYR A 11 3.790 2.688 -7.115 1.00 1.00 N ATOM 186 CA TYR A 11 4.091 2.938 -8.519 1.00 1.00 C ATOM 187 C TYR A 11 2.812 2.940 -9.352 1.00 1.00 C ATOM 188 O TYR A 11 2.604 2.057 -10.186 1.00 1.00 O ATOM 189 CB TYR A 11 5.038 1.860 -9.049 1.00 1.00 C ATOM 190 CG TYR A 11 6.309 1.858 -8.232 1.00 1.00 C ATOM 191 CD1 TYR A 11 7.329 2.769 -8.520 1.00 1.00 C ATOM 192 CD2 TYR A 11 6.465 0.939 -7.188 1.00 1.00 C ATOM 193 CE1 TYR A 11 8.509 2.764 -7.763 1.00 1.00 C ATOM 194 CE2 TYR A 11 7.641 0.932 -6.430 1.00 1.00 C ATOM 195 CZ TYR A 11 8.664 1.845 -6.718 1.00 1.00 C ATOM 196 OH TYR A 11 9.825 1.837 -5.974 1.00 1.00 O ATOM 0 H TYR A 11 4.108 1.784 -6.767 1.00 1.00 H new ATOM 0 HA TYR A 11 4.566 3.916 -8.598 1.00 1.00 H new ATOM 0 HB2 TYR A 11 4.558 0.883 -8.997 1.00 1.00 H new ATOM 0 HB3 TYR A 11 5.268 2.047 -10.098 1.00 1.00 H new ATOM 0 HD1 TYR A 11 7.208 3.477 -9.326 1.00 1.00 H new ATOM 0 HD2 TYR A 11 5.677 0.234 -6.967 1.00 1.00 H new ATOM 0 HE1 TYR A 11 9.297 3.468 -7.986 1.00 1.00 H new ATOM 0 HE2 TYR A 11 7.760 0.223 -5.624 1.00 1.00 H new ATOM 0 HH TYR A 11 9.769 1.139 -5.288 1.00 1.00 H new ATOM 206 N ILE A 12 1.960 3.932 -9.123 1.00 1.00 N ATOM 207 CA ILE A 12 0.707 4.032 -9.862 1.00 1.00 C ATOM 208 C ILE A 12 0.962 4.351 -11.335 1.00 1.00 C ATOM 209 O ILE A 12 0.301 3.808 -12.218 1.00 1.00 O ATOM 210 CB ILE A 12 -0.185 5.116 -9.247 1.00 1.00 C ATOM 211 CG1 ILE A 12 -1.577 5.055 -9.886 1.00 1.00 C ATOM 212 CG2 ILE A 12 0.430 6.493 -9.501 1.00 1.00 C ATOM 213 CD1 ILE A 12 -2.550 5.921 -9.081 1.00 1.00 C ATOM 0 H ILE A 12 2.111 4.672 -8.438 1.00 1.00 H new ATOM 0 HA ILE A 12 0.202 3.068 -9.799 1.00 1.00 H new ATOM 0 HB ILE A 12 -0.268 4.949 -8.173 1.00 1.00 H new ATOM 0 HG12 ILE A 12 -1.530 5.405 -10.917 1.00 1.00 H new ATOM 0 HG13 ILE A 12 -1.930 4.024 -9.915 1.00 1.00 H new ATOM 0 HG21 ILE A 12 -0.206 7.262 -9.063 1.00 1.00 H new ATOM 0 HG22 ILE A 12 1.420 6.539 -9.047 1.00 1.00 H new ATOM 0 HG23 ILE A 12 0.515 6.661 -10.575 1.00 1.00 H new ATOM 0 HD11 ILE A 12 -3.539 5.877 -9.537 1.00 1.00 H new ATOM 0 HD12 ILE A 12 -2.605 5.551 -8.057 1.00 1.00 H new ATOM 0 HD13 ILE A 12 -2.199 6.953 -9.075 1.00 1.00 H new ATOM 225 N LEU A 13 1.919 5.243 -11.590 1.00 1.00 N ATOM 226 CA LEU A 13 2.242 5.630 -12.962 1.00 1.00 C ATOM 227 C LEU A 13 0.961 5.881 -13.757 1.00 1.00 C ATOM 228 O LEU A 13 0.608 5.030 -14.558 1.00 1.00 O ATOM 229 CB LEU A 13 3.074 4.526 -13.640 1.00 1.00 C ATOM 230 CG LEU A 13 4.558 4.684 -13.282 1.00 1.00 C ATOM 231 CD1 LEU A 13 4.747 4.496 -11.777 1.00 1.00 C ATOM 232 CD2 LEU A 13 5.375 3.633 -14.037 1.00 1.00 C ATOM 233 OXT LEU A 13 0.357 6.920 -13.555 1.00 1.00 O ATOM 0 H LEU A 13 2.478 5.706 -10.874 1.00 1.00 H new ATOM 0 HA LEU A 13 2.826 6.550 -12.937 1.00 1.00 H new ATOM 0 HB2 LEU A 13 2.718 3.546 -13.322 1.00 1.00 H new ATOM 0 HB3 LEU A 13 2.946 4.577 -14.721 1.00 1.00 H new ATOM 0 HG LEU A 13 4.896 5.681 -13.564 1.00 1.00 H new ATOM 0 HD11 LEU A 13 5.802 4.609 -11.526 1.00 1.00 H new ATOM 0 HD12 LEU A 13 4.164 5.245 -11.241 1.00 1.00 H new ATOM 0 HD13 LEU A 13 4.410 3.500 -11.490 1.00 1.00 H new ATOM 0 HD21 LEU A 13 6.430 3.742 -13.785 1.00 1.00 H new ATOM 0 HD22 LEU A 13 5.036 2.636 -13.754 1.00 1.00 H new ATOM 0 HD23 LEU A 13 5.242 3.771 -15.110 1.00 1.00 H new TER 245 LEU A 13