USER MOD reduce.3.24.130724 H: found=0, std=0, add=89, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 91 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 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 70 N ASN A 5 -15.657 -12.705 6.115 1.00 0.00 N ATOM 71 CA ASN A 5 -15.532 -14.188 6.048 1.00 0.00 C ATOM 72 C ASN A 5 -15.452 -14.636 4.550 1.00 0.00 C ATOM 73 O ASN A 5 -16.414 -14.491 3.788 1.00 0.00 O ATOM 74 CB ASN A 5 -16.721 -14.797 6.840 1.00 0.00 C ATOM 75 CG ASN A 5 -16.602 -16.302 7.100 1.00 0.00 C ATOM 76 OD1 ASN A 5 -16.981 -17.133 6.284 1.00 0.00 O ATOM 77 ND2 ASN A 5 -16.065 -16.708 8.226 1.00 0.00 N ATOM 0 HA ASN A 5 -14.614 -14.553 6.510 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -16.807 -14.281 7.796 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -17.643 -14.607 6.291 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -15.967 -17.706 8.414 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -15.745 -16.026 8.914 1.00 0.00 H new ATOM 84 N LYS A 6 -14.289 -15.164 4.133 1.00 0.00 N ATOM 85 CA LYS A 6 -14.052 -15.657 2.744 1.00 0.00 C ATOM 86 C LYS A 6 -13.233 -16.998 2.828 1.00 0.00 C ATOM 87 O LYS A 6 -12.123 -16.951 3.376 1.00 0.00 O ATOM 88 CB LYS A 6 -13.263 -14.596 1.911 1.00 0.00 C ATOM 89 CG LYS A 6 -13.993 -13.278 1.535 1.00 0.00 C ATOM 90 CD LYS A 6 -15.011 -13.361 0.373 1.00 0.00 C ATOM 91 CE LYS A 6 -14.362 -13.350 -1.026 1.00 0.00 C ATOM 92 NZ LYS A 6 -15.417 -13.380 -2.077 1.00 0.00 N ATOM 0 H LYS A 6 -13.478 -15.266 4.743 1.00 0.00 H new ATOM 0 HA LYS A 6 -15.007 -15.830 2.247 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -12.365 -14.333 2.470 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -12.936 -15.072 0.987 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -14.514 -12.912 2.420 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -13.241 -12.533 1.277 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -15.600 -14.272 0.483 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -15.703 -12.523 0.449 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -13.746 -12.459 -1.143 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -13.702 -14.211 -1.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -14.971 -13.372 -3.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -15.988 -14.243 -1.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -16.030 -12.546 -1.978 1.00 0.00 H new ATOM 106 N PRO A 7 -13.667 -18.189 2.310 1.00 0.00 N ATOM 107 CA PRO A 7 -12.866 -19.442 2.418 1.00 0.00 C ATOM 108 C PRO A 7 -11.599 -19.498 1.497 1.00 0.00 C ATOM 109 O PRO A 7 -11.615 -19.070 0.338 1.00 0.00 O ATOM 110 CB PRO A 7 -13.912 -20.527 2.097 1.00 0.00 C ATOM 111 CG PRO A 7 -14.941 -19.840 1.196 1.00 0.00 C ATOM 112 CD PRO A 7 -15.002 -18.400 1.711 1.00 0.00 C ATOM 0 HA PRO A 7 -12.405 -19.556 3.399 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -13.454 -21.378 1.593 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -14.377 -20.907 3.007 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -14.638 -19.875 0.150 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -15.914 -20.327 1.262 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -15.196 -17.693 0.904 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -15.796 -18.270 2.446 1.00 0.00 H new ATOM 120 N ARG A 8 -10.498 -20.051 2.034 1.00 0.00 N ATOM 121 CA ARG A 8 -9.213 -20.197 1.296 1.00 0.00 C ATOM 122 C ARG A 8 -9.154 -21.593 0.587 1.00 0.00 C ATOM 123 O ARG A 8 -9.083 -22.632 1.251 1.00 0.00 O ATOM 124 CB ARG A 8 -8.067 -19.973 2.328 1.00 0.00 C ATOM 125 CG ARG A 8 -6.631 -19.810 1.756 1.00 0.00 C ATOM 126 CD ARG A 8 -6.280 -18.421 1.176 1.00 0.00 C ATOM 127 NE ARG A 8 -6.034 -17.420 2.256 1.00 0.00 N ATOM 128 CZ ARG A 8 -5.847 -16.111 2.072 1.00 0.00 C ATOM 129 NH1 ARG A 8 -5.867 -15.533 0.896 1.00 0.00 N ATOM 130 NH2 ARG A 8 -5.632 -15.363 3.116 1.00 0.00 N ATOM 0 H ARG A 8 -10.464 -20.411 2.988 1.00 0.00 H new ATOM 0 HA ARG A 8 -9.111 -19.462 0.497 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -8.304 -19.083 2.911 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -8.064 -20.815 3.020 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.919 -20.040 2.548 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.488 -20.554 0.973 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -5.394 -18.502 0.546 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.094 -18.076 0.538 1.00 0.00 H new ATOM 0 HE ARG A 8 -6.006 -17.765 3.215 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -6.032 -16.089 0.057 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -5.717 -14.527 0.820 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -5.610 -15.780 4.046 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -5.486 -14.360 3.003 1.00 0.00 H new ATOM 144 N ARG A 9 -9.177 -21.619 -0.760 1.00 0.00 N ATOM 145 CA ARG A 9 -9.091 -22.887 -1.545 1.00 0.00 C ATOM 146 C ARG A 9 -7.601 -23.366 -1.734 1.00 0.00 C ATOM 147 O ARG A 9 -6.827 -22.605 -2.328 1.00 0.00 O ATOM 148 CB ARG A 9 -9.891 -22.754 -2.879 1.00 0.00 C ATOM 149 CG ARG A 9 -9.386 -21.755 -3.962 1.00 0.00 C ATOM 150 CD ARG A 9 -10.256 -21.684 -5.236 1.00 0.00 C ATOM 151 NE ARG A 9 -10.011 -22.851 -6.133 1.00 0.00 N ATOM 152 CZ ARG A 9 -10.772 -23.206 -7.171 1.00 0.00 C ATOM 153 NH1 ARG A 9 -11.874 -22.582 -7.514 1.00 0.00 N ATOM 154 NH2 ARG A 9 -10.405 -24.230 -7.887 1.00 0.00 N ATOM 0 H ARG A 9 -9.254 -20.781 -1.336 1.00 0.00 H new ATOM 0 HA ARG A 9 -9.567 -23.686 -0.976 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -9.935 -23.742 -3.337 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -10.913 -22.475 -2.624 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -9.332 -20.760 -3.521 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -8.371 -22.033 -4.247 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -11.309 -21.653 -4.957 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -10.041 -20.760 -5.773 1.00 0.00 H new ATOM 0 HE ARG A 9 -9.192 -23.427 -5.936 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -12.193 -21.776 -6.976 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -12.412 -22.903 -8.319 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -9.554 -24.740 -7.649 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -10.968 -24.522 -8.685 1.00 0.00 H new ATOM 168 N PRO A 10 -7.131 -24.571 -1.281 1.00 0.00 N ATOM 169 CA PRO A 10 -5.719 -25.002 -1.485 1.00 0.00 C ATOM 170 C PRO A 10 -5.409 -25.427 -2.958 1.00 0.00 C ATOM 171 O PRO A 10 -6.050 -26.319 -3.518 1.00 0.00 O ATOM 172 CB PRO A 10 -5.567 -26.135 -0.451 1.00 0.00 C ATOM 173 CG PRO A 10 -6.971 -26.715 -0.274 1.00 0.00 C ATOM 174 CD PRO A 10 -7.914 -25.524 -0.464 1.00 0.00 C ATOM 0 HA PRO A 10 -4.994 -24.202 -1.336 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -4.869 -26.895 -0.801 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -5.177 -25.755 0.493 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -7.171 -27.498 -1.006 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -7.093 -27.162 0.713 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -8.834 -25.820 -0.969 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -8.202 -25.087 0.492 1.00 0.00 H new ATOM 182 N TYR A 11 -4.426 -24.764 -3.591 1.00 0.00 N ATOM 183 CA TYR A 11 -4.079 -25.023 -5.021 1.00 0.00 C ATOM 184 C TYR A 11 -3.283 -26.346 -5.306 1.00 0.00 C ATOM 185 O TYR A 11 -3.560 -26.997 -6.315 1.00 0.00 O ATOM 186 CB TYR A 11 -3.390 -23.745 -5.584 1.00 0.00 C ATOM 187 CG TYR A 11 -3.291 -23.692 -7.120 1.00 0.00 C ATOM 188 CD1 TYR A 11 -4.327 -23.138 -7.879 1.00 0.00 C ATOM 189 CD2 TYR A 11 -2.176 -24.231 -7.774 1.00 0.00 C ATOM 190 CE1 TYR A 11 -4.251 -23.125 -9.270 1.00 0.00 C ATOM 191 CE2 TYR A 11 -2.105 -24.222 -9.165 1.00 0.00 C ATOM 192 CZ TYR A 11 -3.141 -23.668 -9.911 1.00 0.00 C ATOM 193 OH TYR A 11 -3.078 -23.659 -11.278 1.00 0.00 O ATOM 0 H TYR A 11 -3.853 -24.046 -3.147 1.00 0.00 H new ATOM 0 HA TYR A 11 -5.008 -25.219 -5.557 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -3.940 -22.870 -5.238 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -2.386 -23.676 -5.166 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -5.190 -22.718 -7.384 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -1.368 -24.656 -7.197 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -5.053 -22.694 -9.851 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -1.246 -24.645 -9.665 1.00 0.00 H new ATOM 0 HH TYR A 11 -2.239 -24.074 -11.570 1.00 0.00 H new ATOM 203 N ILE A 12 -2.304 -26.740 -4.466 1.00 0.00 N ATOM 204 CA ILE A 12 -1.548 -28.028 -4.649 1.00 0.00 C ATOM 205 C ILE A 12 -2.319 -29.370 -4.348 1.00 0.00 C ATOM 206 O ILE A 12 -1.831 -30.425 -4.764 1.00 0.00 O ATOM 207 CB ILE A 12 -0.138 -27.995 -3.950 1.00 0.00 C ATOM 208 CG1 ILE A 12 -0.168 -27.814 -2.402 1.00 0.00 C ATOM 209 CG2 ILE A 12 0.830 -26.982 -4.614 1.00 0.00 C ATOM 210 CD1 ILE A 12 1.051 -28.402 -1.667 1.00 0.00 C ATOM 0 H ILE A 12 -2.008 -26.198 -3.654 1.00 0.00 H new ATOM 0 HA ILE A 12 -1.411 -28.065 -5.730 1.00 0.00 H new ATOM 0 HB ILE A 12 0.252 -29.000 -4.112 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -0.235 -26.750 -2.174 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -1.072 -28.281 -2.012 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.788 -26.999 -4.094 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.980 -27.253 -5.659 1.00 0.00 H new ATOM 0 HG23 ILE A 12 0.404 -25.980 -4.557 1.00 0.00 H new ATOM 0 HD11 ILE A 12 0.947 -28.231 -0.595 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.110 -29.473 -1.860 1.00 0.00 H new ATOM 0 HD13 ILE A 12 1.960 -27.918 -2.025 1.00 0.00 H new ATOM 222 N LEU A 13 -3.474 -29.353 -3.651 1.00 0.00 N ATOM 223 CA LEU A 13 -4.319 -30.558 -3.429 1.00 0.00 C ATOM 224 C LEU A 13 -5.821 -30.149 -3.476 1.00 0.00 C ATOM 225 O LEU A 13 -6.539 -30.594 -4.402 1.00 0.00 O ATOM 226 CB LEU A 13 -3.914 -31.240 -2.089 1.00 0.00 C ATOM 227 CG LEU A 13 -4.534 -32.640 -1.825 1.00 0.00 C ATOM 228 CD1 LEU A 13 -3.853 -33.745 -2.655 1.00 0.00 C ATOM 229 CD2 LEU A 13 -4.444 -32.998 -0.332 1.00 0.00 C ATOM 230 OXT LEU A 13 -6.293 -29.402 -2.583 1.00 0.00 O ATOM 0 H LEU A 13 -3.852 -28.507 -3.224 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.161 -31.293 -4.218 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.828 -31.335 -2.066 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.194 -30.579 -1.268 1.00 0.00 H new ATOM 0 HG LEU A 13 -5.579 -32.583 -2.130 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -4.321 -34.705 -2.436 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -3.962 -33.522 -3.716 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -2.794 -33.791 -2.400 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -4.883 -33.982 -0.167 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -3.399 -33.011 -0.023 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.986 -32.256 0.254 1.00 0.00 H new