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+ 173:sc= -2.64! (180deg=-3.26!) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN :FLIP amide:sc= 0 F(o=-1.4,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 1 N GLU A 1 -5.314 -11.105 9.630 1.00 1.00 N ATOM 2 CA GLU A 1 -5.173 -10.589 8.239 1.00 1.00 C ATOM 3 C GLU A 1 -4.136 -9.469 8.216 1.00 1.00 C ATOM 4 O GLU A 1 -3.802 -8.895 9.251 1.00 1.00 O ATOM 5 CB GLU A 1 -6.529 -10.061 7.749 1.00 1.00 C ATOM 6 CG GLU A 1 -7.246 -9.327 8.889 1.00 1.00 C ATOM 7 CD GLU A 1 -7.853 -10.331 9.865 1.00 1.00 C ATOM 8 OE1 GLU A 1 -8.254 -11.394 9.419 1.00 1.00 O ATOM 9 OE2 GLU A 1 -7.906 -10.022 11.043 1.00 1.00 O ATOM 0 H1 GLU A 1 -6.101 -11.783 9.671 1.00 1.00 H new ATOM 0 H2 GLU A 1 -4.433 -11.579 9.915 1.00 1.00 H new ATOM 0 H3 GLU A 1 -5.506 -10.313 10.276 1.00 1.00 H new ATOM 0 HA GLU A 1 -4.845 -11.393 7.580 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -6.383 -9.386 6.905 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -7.144 -10.888 7.393 1.00 1.00 H new ATOM 0 HG2 GLU A 1 -6.543 -8.679 9.413 1.00 1.00 H new ATOM 0 HG3 GLU A 1 -8.028 -8.686 8.483 1.00 1.00 H new ATOM 18 N LEU A 2 -3.636 -9.163 7.023 1.00 1.00 N ATOM 19 CA LEU A 2 -2.640 -8.110 6.867 1.00 1.00 C ATOM 20 C LEU A 2 -3.290 -6.739 7.032 1.00 1.00 C ATOM 21 O LEU A 2 -4.502 -6.594 6.875 1.00 1.00 O ATOM 22 CB LEU A 2 -1.985 -8.200 5.486 1.00 1.00 C ATOM 23 CG LEU A 2 -1.311 -9.567 5.309 1.00 1.00 C ATOM 24 CD1 LEU A 2 -0.725 -9.657 3.896 1.00 1.00 C ATOM 25 CD2 LEU A 2 -0.186 -9.742 6.348 1.00 1.00 C ATOM 0 H LEU A 2 -3.903 -9.627 6.155 1.00 1.00 H new ATOM 0 HA LEU A 2 -1.878 -8.241 7.635 1.00 1.00 H new ATOM 0 HB2 LEU A 2 -2.735 -8.053 4.709 1.00 1.00 H new ATOM 0 HB3 LEU A 2 -1.248 -7.405 5.372 1.00 1.00 H new ATOM 0 HG LEU A 2 -2.049 -10.355 5.455 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -0.244 -10.626 3.763 1.00 1.00 H new ATOM 0 HD12 LEU A 2 -1.524 -9.544 3.163 1.00 1.00 H new ATOM 0 HD13 LEU A 2 0.010 -8.865 3.756 1.00 1.00 H new ATOM 0 HD21 LEU A 2 0.285 -10.715 6.213 1.00 1.00 H new ATOM 0 HD22 LEU A 2 0.558 -8.957 6.214 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -0.605 -9.678 7.352 1.00 1.00 H new ATOM 37 N TYR A 3 -2.477 -5.739 7.358 1.00 1.00 N ATOM 38 CA TYR A 3 -2.987 -4.386 7.550 1.00 1.00 C ATOM 39 C TYR A 3 -3.454 -3.797 6.223 1.00 1.00 C ATOM 40 O TYR A 3 -2.811 -3.976 5.189 1.00 1.00 O ATOM 41 CB TYR A 3 -1.896 -3.499 8.152 1.00 1.00 C ATOM 42 CG TYR A 3 -1.550 -3.995 9.534 1.00 1.00 C ATOM 43 CD1 TYR A 3 -0.600 -5.010 9.696 1.00 1.00 C ATOM 44 CD2 TYR A 3 -2.179 -3.440 10.657 1.00 1.00 C ATOM 45 CE1 TYR A 3 -0.278 -5.471 10.977 1.00 1.00 C ATOM 46 CE2 TYR A 3 -1.856 -3.901 11.937 1.00 1.00 C ATOM 47 CZ TYR A 3 -0.907 -4.917 12.099 1.00 1.00 C ATOM 48 OH TYR A 3 -0.589 -5.373 13.363 1.00 1.00 O ATOM 0 H TYR A 3 -1.471 -5.838 7.494 1.00 1.00 H new ATOM 0 HA TYR A 3 -3.836 -4.429 8.232 1.00 1.00 H new ATOM 0 HB2 TYR A 3 -1.010 -3.512 7.517 1.00 1.00 H new ATOM 0 HB3 TYR A 3 -2.238 -2.465 8.200 1.00 1.00 H new ATOM 0 HD1 TYR A 3 -0.115 -5.438 8.831 1.00 1.00 H new ATOM 0 HD2 TYR A 3 -2.913 -2.657 10.534 1.00 1.00 H new ATOM 0 HE1 TYR A 3 0.456 -6.254 11.101 1.00 1.00 H new ATOM 0 HE2 TYR A 3 -2.340 -3.472 12.802 1.00 1.00 H new ATOM 0 HH TYR A 3 -1.114 -4.883 14.029 1.00 1.00 H new ATOM 58 N GLU A 4 -4.586 -3.099 6.261 1.00 1.00 N ATOM 59 CA GLU A 4 -5.144 -2.490 5.060 1.00 1.00 C ATOM 60 C GLU A 4 -4.431 -1.183 4.728 1.00 1.00 C ATOM 61 O GLU A 4 -4.707 -0.561 3.701 1.00 1.00 O ATOM 62 CB GLU A 4 -6.637 -2.221 5.261 1.00 1.00 C ATOM 63 CG GLU A 4 -7.384 -3.553 5.350 1.00 1.00 C ATOM 64 CD GLU A 4 -8.863 -3.307 5.631 1.00 1.00 C ATOM 65 OE1 GLU A 4 -9.264 -2.154 5.624 1.00 1.00 O ATOM 66 OE2 GLU A 4 -9.574 -4.276 5.844 1.00 1.00 O ATOM 0 H GLU A 4 -5.132 -2.942 7.108 1.00 1.00 H new ATOM 0 HA GLU A 4 -5.003 -3.182 4.230 1.00 1.00 H new ATOM 0 HB2 GLU A 4 -6.794 -1.641 6.171 1.00 1.00 H new ATOM 0 HB3 GLU A 4 -7.026 -1.628 4.433 1.00 1.00 H new ATOM 0 HG2 GLU A 4 -7.270 -4.106 4.417 1.00 1.00 H new ATOM 0 HG3 GLU A 4 -6.953 -4.168 6.140 1.00 1.00 H new ATOM 73 N ASN A 5 -3.517 -0.771 5.601 1.00 1.00 N ATOM 74 CA ASN A 5 -2.778 0.469 5.382 1.00 1.00 C ATOM 75 C ASN A 5 -1.887 0.346 4.150 1.00 1.00 C ATOM 76 O ASN A 5 -1.181 -0.647 3.981 1.00 1.00 O ATOM 77 CB ASN A 5 -1.914 0.787 6.603 1.00 1.00 C ATOM 78 CG ASN A 5 -2.792 1.093 7.814 1.00 1.00 C ATOM 79 OD1 ASN A 5 -4.058 1.365 7.644 1.00 1.00 O flip ATOM 80 ND2 ASN A 5 -2.310 1.080 8.946 1.00 1.00 N flip ATOM 0 H ASN A 5 -3.272 -1.270 6.456 1.00 1.00 H new ATOM 0 HA ASN A 5 -3.495 1.275 5.225 1.00 1.00 H new ATOM 0 HB2 ASN A 5 -1.261 -0.057 6.824 1.00 1.00 H new ATOM 0 HB3 ASN A 5 -1.270 1.640 6.388 1.00 1.00 H new ATOM 0 HD21 ASN A 5 -1.321 0.867 9.077 1.00 1.00 H new ATOM 0 HD22 ASN A 5 -2.899 1.282 9.754 1.00 1.00 H new ATOM 87 N LYS A 6 -1.920 1.364 3.297 1.00 1.00 N ATOM 88 CA LYS A 6 -1.105 1.358 2.084 1.00 1.00 C ATOM 89 C LYS A 6 0.335 0.979 2.433 1.00 1.00 C ATOM 90 O LYS A 6 0.709 0.961 3.605 1.00 1.00 O ATOM 91 CB LYS A 6 -1.135 2.753 1.397 1.00 1.00 C ATOM 92 CG LYS A 6 -2.230 3.623 2.024 1.00 1.00 C ATOM 93 CD LYS A 6 -2.407 4.900 1.200 1.00 1.00 C ATOM 94 CE LYS A 6 -3.248 5.909 1.987 1.00 1.00 C ATOM 95 NZ LYS A 6 -3.767 6.954 1.059 1.00 1.00 N ATOM 0 H LYS A 6 -2.496 2.197 3.419 1.00 1.00 H new ATOM 0 HA LYS A 6 -1.515 0.623 1.391 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -0.166 3.241 1.503 1.00 1.00 H new ATOM 0 HB3 LYS A 6 -1.318 2.637 0.329 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -3.169 3.071 2.063 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -1.965 3.875 3.051 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -1.434 5.329 0.963 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -2.892 4.668 0.252 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -4.077 5.401 2.480 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -2.645 6.369 2.770 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -4.338 7.640 1.593 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -2.969 7.445 0.608 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -4.356 6.507 0.328 1.00 1.00 H new ATOM 109 N PRO A 7 1.153 0.706 1.449 1.00 1.00 N ATOM 110 CA PRO A 7 2.573 0.358 1.665 1.00 1.00 C ATOM 111 C PRO A 7 3.415 1.627 1.603 1.00 1.00 C ATOM 112 O PRO A 7 3.165 2.575 2.348 1.00 1.00 O ATOM 113 CB PRO A 7 2.843 -0.559 0.483 1.00 1.00 C ATOM 114 CG PRO A 7 2.129 0.126 -0.630 1.00 1.00 C ATOM 115 CD PRO A 7 0.840 0.691 -0.001 1.00 1.00 C ATOM 0 HA PRO A 7 2.803 -0.105 2.625 1.00 1.00 H new ATOM 0 HB2 PRO A 7 3.910 -0.656 0.281 1.00 1.00 H new ATOM 0 HB3 PRO A 7 2.458 -1.564 0.654 1.00 1.00 H new ATOM 0 HG2 PRO A 7 2.739 0.922 -1.058 1.00 1.00 H new ATOM 0 HG3 PRO A 7 1.900 -0.570 -1.437 1.00 1.00 H new ATOM 0 HD2 PRO A 7 0.613 1.689 -0.375 1.00 1.00 H new ATOM 0 HD3 PRO A 7 -0.024 0.064 -0.221 1.00 1.00 H new ATOM 123 N ARG A 8 4.375 1.673 0.687 1.00 1.00 N ATOM 124 CA ARG A 8 5.186 2.869 0.527 1.00 1.00 C ATOM 125 C ARG A 8 4.440 3.831 -0.388 1.00 1.00 C ATOM 126 O ARG A 8 3.386 4.348 -0.024 1.00 1.00 O ATOM 127 CB ARG A 8 6.561 2.500 -0.043 1.00 1.00 C ATOM 128 CG ARG A 8 7.489 3.718 -0.005 1.00 1.00 C ATOM 129 CD ARG A 8 8.824 3.362 -0.660 1.00 1.00 C ATOM 130 NE ARG A 8 9.520 2.360 0.139 1.00 1.00 N ATOM 131 CZ ARG A 8 10.567 1.698 -0.342 1.00 1.00 C ATOM 132 NH1 ARG A 8 10.998 1.943 -1.549 1.00 1.00 N ATOM 133 NH2 ARG A 8 11.167 0.806 0.397 1.00 1.00 N ATOM 0 H ARG A 8 4.607 0.908 0.054 1.00 1.00 H new ATOM 0 HA ARG A 8 5.355 3.351 1.490 1.00 1.00 H new ATOM 0 HB2 ARG A 8 6.996 1.684 0.534 1.00 1.00 H new ATOM 0 HB3 ARG A 8 6.455 2.145 -1.068 1.00 1.00 H new ATOM 0 HG2 ARG A 8 7.028 4.556 -0.527 1.00 1.00 H new ATOM 0 HG3 ARG A 8 7.650 4.034 1.026 1.00 1.00 H new ATOM 0 HD2 ARG A 8 8.654 2.982 -1.667 1.00 1.00 H new ATOM 0 HD3 ARG A 8 9.441 4.255 -0.756 1.00 1.00 H new ATOM 0 HE ARG A 8 9.197 2.163 1.086 1.00 1.00 H new ATOM 0 HH11 ARG A 8 10.531 2.644 -2.125 1.00 1.00 H new ATOM 0 HH12 ARG A 8 11.802 1.434 -1.917 1.00 1.00 H new ATOM 0 HH21 ARG A 8 10.832 0.618 1.342 1.00 1.00 H new ATOM 0 HH22 ARG A 8 11.971 0.297 0.030 1.00 1.00 H new ATOM 147 N ARG A 9 4.967 4.030 -1.593 1.00 1.00 N ATOM 148 CA ARG A 9 4.321 4.886 -2.583 1.00 1.00 C ATOM 149 C ARG A 9 3.522 3.990 -3.535 1.00 1.00 C ATOM 150 O ARG A 9 4.123 3.275 -4.338 1.00 1.00 O ATOM 151 CB ARG A 9 5.385 5.656 -3.377 1.00 1.00 C ATOM 152 CG ARG A 9 6.044 6.739 -2.490 1.00 1.00 C ATOM 153 CD ARG A 9 5.318 8.080 -2.653 1.00 1.00 C ATOM 154 NE ARG A 9 3.929 7.971 -2.216 1.00 1.00 N ATOM 155 CZ ARG A 9 2.984 8.769 -2.709 1.00 1.00 C ATOM 156 NH1 ARG A 9 3.292 9.677 -3.594 1.00 1.00 N ATOM 157 NH2 ARG A 9 1.748 8.640 -2.311 1.00 1.00 N ATOM 0 H ARG A 9 5.841 3.609 -1.908 1.00 1.00 H new ATOM 0 HA ARG A 9 3.664 5.602 -2.090 1.00 1.00 H new ATOM 0 HB2 ARG A 9 6.145 4.965 -3.743 1.00 1.00 H new ATOM 0 HB3 ARG A 9 4.929 6.121 -4.251 1.00 1.00 H new ATOM 0 HG2 ARG A 9 6.017 6.428 -1.446 1.00 1.00 H new ATOM 0 HG3 ARG A 9 7.094 6.851 -2.762 1.00 1.00 H new ATOM 0 HD2 ARG A 9 5.828 8.848 -2.072 1.00 1.00 H new ATOM 0 HD3 ARG A 9 5.353 8.394 -3.696 1.00 1.00 H new ATOM 0 HE ARG A 9 3.678 7.270 -1.519 1.00 1.00 H new ATOM 0 HH11 ARG A 9 4.257 9.776 -3.909 1.00 1.00 H new ATOM 0 HH12 ARG A 9 2.568 10.288 -3.971 1.00 1.00 H new ATOM 0 HH21 ARG A 9 1.506 7.928 -1.622 1.00 1.00 H new ATOM 0 HH22 ARG A 9 1.024 9.251 -2.689 1.00 1.00 H new ATOM 171 N PRO A 10 2.206 3.970 -3.476 1.00 1.00 N ATOM 172 CA PRO A 10 1.415 3.085 -4.378 1.00 1.00 C ATOM 173 C PRO A 10 1.768 3.313 -5.849 1.00 1.00 C ATOM 174 O PRO A 10 2.033 4.440 -6.267 1.00 1.00 O ATOM 175 CB PRO A 10 -0.051 3.465 -4.096 1.00 1.00 C ATOM 176 CG PRO A 10 -0.045 4.111 -2.747 1.00 1.00 C ATOM 177 CD PRO A 10 1.335 4.753 -2.579 1.00 1.00 C ATOM 0 HA PRO A 10 1.618 2.030 -4.193 1.00 1.00 H new ATOM 0 HB2 PRO A 10 -0.433 4.147 -4.856 1.00 1.00 H new ATOM 0 HB3 PRO A 10 -0.693 2.585 -4.106 1.00 1.00 H new ATOM 0 HG2 PRO A 10 -0.833 4.860 -2.672 1.00 1.00 H new ATOM 0 HG3 PRO A 10 -0.229 3.376 -1.964 1.00 1.00 H new ATOM 0 HD2 PRO A 10 1.321 5.807 -2.857 1.00 1.00 H new ATOM 0 HD3 PRO A 10 1.676 4.700 -1.545 1.00 1.00 H new ATOM 185 N TYR A 11 1.770 2.235 -6.625 1.00 1.00 N ATOM 186 CA TYR A 11 2.095 2.331 -8.043 1.00 1.00 C ATOM 187 C TYR A 11 1.276 3.435 -8.704 1.00 1.00 C ATOM 188 O TYR A 11 0.046 3.394 -8.707 1.00 1.00 O ATOM 189 CB TYR A 11 1.811 0.996 -8.734 1.00 1.00 C ATOM 190 CG TYR A 11 0.335 0.690 -8.653 1.00 1.00 C ATOM 191 CD1 TYR A 11 -0.191 0.082 -7.507 1.00 1.00 C ATOM 192 CD2 TYR A 11 -0.506 1.008 -9.726 1.00 1.00 C ATOM 193 CE1 TYR A 11 -1.559 -0.209 -7.434 1.00 1.00 C ATOM 194 CE2 TYR A 11 -1.874 0.717 -9.653 1.00 1.00 C ATOM 195 CZ TYR A 11 -2.400 0.109 -8.506 1.00 1.00 C ATOM 196 OH TYR A 11 -3.748 -0.180 -8.435 1.00 1.00 O ATOM 0 H TYR A 11 1.552 1.293 -6.300 1.00 1.00 H new ATOM 0 HA TYR A 11 3.154 2.571 -8.141 1.00 1.00 H new ATOM 0 HB2 TYR A 11 2.127 1.039 -9.776 1.00 1.00 H new ATOM 0 HB3 TYR A 11 2.385 0.200 -8.260 1.00 1.00 H new ATOM 0 HD1 TYR A 11 0.458 -0.163 -6.679 1.00 1.00 H new ATOM 0 HD2 TYR A 11 -0.100 1.478 -10.610 1.00 1.00 H new ATOM 0 HE1 TYR A 11 -1.965 -0.679 -6.550 1.00 1.00 H new ATOM 0 HE2 TYR A 11 -2.523 0.961 -10.481 1.00 1.00 H new ATOM 0 HH TYR A 11 -4.188 0.107 -9.262 1.00 1.00 H new ATOM 206 N ILE A 12 1.973 4.424 -9.264 1.00 1.00 N ATOM 207 CA ILE A 12 1.316 5.550 -9.934 1.00 1.00 C ATOM 208 C ILE A 12 1.937 5.765 -11.318 1.00 1.00 C ATOM 209 O ILE A 12 1.629 6.734 -12.011 1.00 1.00 O ATOM 210 CB ILE A 12 1.456 6.813 -9.060 1.00 1.00 C ATOM 211 CG1 ILE A 12 0.402 7.864 -9.460 1.00 1.00 C ATOM 212 CG2 ILE A 12 2.854 7.419 -9.222 1.00 1.00 C ATOM 213 CD1 ILE A 12 -1.018 7.379 -9.122 1.00 1.00 C ATOM 0 H ILE A 12 2.992 4.470 -9.268 1.00 1.00 H new ATOM 0 HA ILE A 12 0.256 5.336 -10.069 1.00 1.00 H new ATOM 0 HB ILE A 12 1.302 6.525 -8.020 1.00 1.00 H new ATOM 0 HG12 ILE A 12 0.603 8.801 -8.941 1.00 1.00 H new ATOM 0 HG13 ILE A 12 0.475 8.069 -10.528 1.00 1.00 H new ATOM 0 HG21 ILE A 12 2.939 8.310 -8.600 1.00 1.00 H new ATOM 0 HG22 ILE A 12 3.604 6.690 -8.916 1.00 1.00 H new ATOM 0 HG23 ILE A 12 3.015 7.689 -10.266 1.00 1.00 H new ATOM 0 HD11 ILE A 12 -1.742 8.140 -9.415 1.00 1.00 H new ATOM 0 HD12 ILE A 12 -1.225 6.455 -9.662 1.00 1.00 H new ATOM 0 HD13 ILE A 12 -1.095 7.198 -8.050 1.00 1.00 H new ATOM 225 N LEU A 13 2.819 4.850 -11.709 1.00 1.00 N ATOM 226 CA LEU A 13 3.484 4.943 -13.007 1.00 1.00 C ATOM 227 C LEU A 13 2.493 5.351 -14.094 1.00 1.00 C ATOM 228 O LEU A 13 1.535 4.623 -14.300 1.00 1.00 O ATOM 229 CB LEU A 13 4.115 3.595 -13.369 1.00 1.00 C ATOM 230 CG LEU A 13 5.054 3.139 -12.246 1.00 1.00 C ATOM 231 CD1 LEU A 13 5.624 1.759 -12.594 1.00 1.00 C ATOM 232 CD2 LEU A 13 6.207 4.144 -12.079 1.00 1.00 C ATOM 233 OXT LEU A 13 2.707 6.385 -14.704 1.00 1.00 O ATOM 0 H LEU A 13 3.089 4.040 -11.151 1.00 1.00 H new ATOM 0 HA LEU A 13 4.262 5.703 -12.939 1.00 1.00 H new ATOM 0 HB2 LEU A 13 3.335 2.850 -13.528 1.00 1.00 H new ATOM 0 HB3 LEU A 13 4.668 3.682 -14.304 1.00 1.00 H new ATOM 0 HG LEU A 13 4.495 3.084 -11.312 1.00 1.00 H new ATOM 0 HD11 LEU A 13 6.293 1.430 -11.798 1.00 1.00 H new ATOM 0 HD12 LEU A 13 4.808 1.045 -12.700 1.00 1.00 H new ATOM 0 HD13 LEU A 13 6.178 1.820 -13.531 1.00 1.00 H new ATOM 0 HD21 LEU A 13 6.868 3.810 -11.279 1.00 1.00 H new ATOM 0 HD22 LEU A 13 6.770 4.210 -13.010 1.00 1.00 H new ATOM 0 HD23 LEU A 13 5.802 5.125 -11.829 1.00 1.00 H new TER 245 LEU A 13