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+ 166:sc= -0.191 (180deg=-0.679) USER MOD Single : A 3 TYR OH : rot 150:sc= 0 USER MOD Single : A 5 ASN :FLIP amide:sc= -0.404 F(o=-1.6,f=-0.4) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 172:sc= -1.41! USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -2.737 -5.442 8.878 1.00 1.00 N ATOM 2 CA GLU A 1 -1.380 -4.848 8.717 1.00 1.00 C ATOM 3 C GLU A 1 -1.408 -3.382 9.134 1.00 1.00 C ATOM 4 O GLU A 1 -2.038 -2.548 8.485 1.00 1.00 O ATOM 5 CB GLU A 1 -0.935 -4.983 7.253 1.00 1.00 C ATOM 6 CG GLU A 1 -2.120 -4.716 6.324 1.00 1.00 C ATOM 7 CD GLU A 1 -1.650 -4.716 4.873 1.00 1.00 C ATOM 8 OE1 GLU A 1 -0.450 -4.766 4.660 1.00 1.00 O ATOM 9 OE2 GLU A 1 -2.496 -4.671 3.995 1.00 1.00 O ATOM 0 H1 GLU A 1 -2.778 -6.354 8.380 1.00 1.00 H new ATOM 0 H2 GLU A 1 -2.933 -5.590 9.888 1.00 1.00 H new ATOM 0 H3 GLU A 1 -3.448 -4.797 8.478 1.00 1.00 H new ATOM 0 HA GLU A 1 -0.669 -5.376 9.352 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -0.130 -4.279 7.042 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -0.539 -5.983 7.074 1.00 1.00 H new ATOM 0 HG2 GLU A 1 -2.885 -5.479 6.468 1.00 1.00 H new ATOM 0 HG3 GLU A 1 -2.576 -3.757 6.568 1.00 1.00 H new ATOM 18 N LEU A 2 -0.718 -3.076 10.225 1.00 1.00 N ATOM 19 CA LEU A 2 -0.666 -1.709 10.720 1.00 1.00 C ATOM 20 C LEU A 2 0.101 -0.832 9.737 1.00 1.00 C ATOM 21 O LEU A 2 -0.296 0.299 9.454 1.00 1.00 O ATOM 22 CB LEU A 2 0.014 -1.672 12.094 1.00 1.00 C ATOM 23 CG LEU A 2 -0.880 -2.364 13.140 1.00 1.00 C ATOM 24 CD1 LEU A 2 -0.809 -3.894 12.985 1.00 1.00 C ATOM 25 CD2 LEU A 2 -0.413 -1.966 14.548 1.00 1.00 C ATOM 0 H LEU A 2 -0.191 -3.751 10.779 1.00 1.00 H new ATOM 0 HA LEU A 2 -1.683 -1.329 10.819 1.00 1.00 H new ATOM 0 HB2 LEU A 2 0.982 -2.170 12.044 1.00 1.00 H new ATOM 0 HB3 LEU A 2 0.202 -0.640 12.389 1.00 1.00 H new ATOM 0 HG LEU A 2 -1.912 -2.048 12.988 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -1.447 -4.365 13.733 1.00 1.00 H new ATOM 0 HD12 LEU A 2 -1.149 -4.175 11.988 1.00 1.00 H new ATOM 0 HD13 LEU A 2 0.220 -4.226 13.124 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -1.043 -2.454 15.292 1.00 1.00 H new ATOM 0 HD22 LEU A 2 0.622 -2.277 14.689 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -0.486 -0.885 14.663 1.00 1.00 H new ATOM 37 N TYR A 3 1.198 -1.372 9.212 1.00 1.00 N ATOM 38 CA TYR A 3 2.020 -0.646 8.246 1.00 1.00 C ATOM 39 C TYR A 3 1.531 -0.933 6.831 1.00 1.00 C ATOM 40 O TYR A 3 1.379 -2.091 6.441 1.00 1.00 O ATOM 41 CB TYR A 3 3.481 -1.081 8.388 1.00 1.00 C ATOM 42 CG TYR A 3 4.349 -0.258 7.465 1.00 1.00 C ATOM 43 CD1 TYR A 3 4.748 1.030 7.843 1.00 1.00 C ATOM 44 CD2 TYR A 3 4.761 -0.784 6.234 1.00 1.00 C ATOM 45 CE1 TYR A 3 5.557 1.791 6.993 1.00 1.00 C ATOM 46 CE2 TYR A 3 5.572 -0.024 5.383 1.00 1.00 C ATOM 47 CZ TYR A 3 5.968 1.265 5.761 1.00 1.00 C ATOM 48 OH TYR A 3 6.770 2.015 4.925 1.00 1.00 O ATOM 0 H TYR A 3 1.538 -2.307 9.438 1.00 1.00 H new ATOM 0 HA TYR A 3 1.942 0.424 8.439 1.00 1.00 H new ATOM 0 HB2 TYR A 3 3.809 -0.955 9.420 1.00 1.00 H new ATOM 0 HB3 TYR A 3 3.580 -2.140 8.148 1.00 1.00 H new ATOM 0 HD1 TYR A 3 4.431 1.436 8.792 1.00 1.00 H new ATOM 0 HD2 TYR A 3 4.453 -1.777 5.941 1.00 1.00 H new ATOM 0 HE1 TYR A 3 5.865 2.784 7.286 1.00 1.00 H new ATOM 0 HE2 TYR A 3 5.892 -0.431 4.435 1.00 1.00 H new ATOM 0 HH TYR A 3 7.340 1.418 4.396 1.00 1.00 H new ATOM 58 N GLU A 4 1.278 0.124 6.066 1.00 1.00 N ATOM 59 CA GLU A 4 0.796 -0.033 4.698 1.00 1.00 C ATOM 60 C GLU A 4 1.956 -0.333 3.753 1.00 1.00 C ATOM 61 O GLU A 4 3.074 0.136 3.968 1.00 1.00 O ATOM 62 CB GLU A 4 0.096 1.249 4.243 1.00 1.00 C ATOM 63 CG GLU A 4 -1.181 1.457 5.060 1.00 1.00 C ATOM 64 CD GLU A 4 -1.834 2.778 4.668 1.00 1.00 C ATOM 65 OE1 GLU A 4 -1.313 3.431 3.778 1.00 1.00 O ATOM 66 OE2 GLU A 4 -2.843 3.118 5.262 1.00 1.00 O ATOM 0 H GLU A 4 1.397 1.091 6.367 1.00 1.00 H new ATOM 0 HA GLU A 4 0.093 -0.865 4.675 1.00 1.00 H new ATOM 0 HB2 GLU A 4 0.762 2.103 4.368 1.00 1.00 H new ATOM 0 HB3 GLU A 4 -0.146 1.186 3.182 1.00 1.00 H new ATOM 0 HG2 GLU A 4 -1.873 0.633 4.887 1.00 1.00 H new ATOM 0 HG3 GLU A 4 -0.947 1.458 6.125 1.00 1.00 H new ATOM 73 N ASN A 5 1.687 -1.113 2.705 1.00 1.00 N ATOM 74 CA ASN A 5 2.712 -1.461 1.738 1.00 1.00 C ATOM 75 C ASN A 5 2.727 -0.432 0.602 1.00 1.00 C ATOM 76 O ASN A 5 1.822 0.395 0.502 1.00 1.00 O ATOM 77 CB ASN A 5 2.418 -2.858 1.219 1.00 1.00 C ATOM 78 CG ASN A 5 2.637 -3.874 2.335 1.00 1.00 C ATOM 79 OD1 ASN A 5 1.604 -4.427 2.912 1.00 1.00 O flip ATOM 80 ND2 ASN A 5 3.776 -4.167 2.696 1.00 1.00 N flip ATOM 0 H ASN A 5 0.769 -1.512 2.510 1.00 1.00 H new ATOM 0 HA ASN A 5 3.699 -1.451 2.200 1.00 1.00 H new ATOM 0 HB2 ASN A 5 1.391 -2.914 0.858 1.00 1.00 H new ATOM 0 HB3 ASN A 5 3.066 -3.087 0.373 1.00 1.00 H new ATOM 0 HD21 ASN A 5 4.581 -3.734 2.244 1.00 1.00 H new ATOM 0 HD22 ASN A 5 3.915 -4.843 3.447 1.00 1.00 H new ATOM 87 N LYS A 6 3.782 -0.443 -0.218 1.00 1.00 N ATOM 88 CA LYS A 6 3.924 0.544 -1.301 1.00 1.00 C ATOM 89 C LYS A 6 3.475 0.042 -2.689 1.00 1.00 C ATOM 90 O LYS A 6 2.896 0.811 -3.441 1.00 1.00 O ATOM 91 CB LYS A 6 5.386 1.007 -1.373 1.00 1.00 C ATOM 92 CG LYS A 6 5.975 1.058 0.049 1.00 1.00 C ATOM 93 CD LYS A 6 7.100 2.088 0.109 1.00 1.00 C ATOM 94 CE LYS A 6 7.752 2.050 1.493 1.00 1.00 C ATOM 95 NZ LYS A 6 8.841 3.066 1.557 1.00 1.00 N ATOM 0 H LYS A 6 4.546 -1.116 -0.157 1.00 1.00 H new ATOM 0 HA LYS A 6 3.254 1.367 -1.051 1.00 1.00 H new ATOM 0 HB2 LYS A 6 5.965 0.324 -1.995 1.00 1.00 H new ATOM 0 HB3 LYS A 6 5.445 1.991 -1.839 1.00 1.00 H new ATOM 0 HG2 LYS A 6 5.195 1.316 0.766 1.00 1.00 H new ATOM 0 HG3 LYS A 6 6.354 0.076 0.330 1.00 1.00 H new ATOM 0 HD2 LYS A 6 7.842 1.877 -0.661 1.00 1.00 H new ATOM 0 HD3 LYS A 6 6.707 3.084 -0.092 1.00 1.00 H new ATOM 0 HE2 LYS A 6 7.007 2.250 2.263 1.00 1.00 H new ATOM 0 HE3 LYS A 6 8.155 1.056 1.690 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 9.285 3.041 2.497 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 9.556 2.855 0.831 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 8.444 4.012 1.387 1.00 1.00 H new ATOM 109 N PRO A 7 3.744 -1.188 -3.059 1.00 1.00 N ATOM 110 CA PRO A 7 3.388 -1.753 -4.384 1.00 1.00 C ATOM 111 C PRO A 7 2.130 -2.603 -4.303 1.00 1.00 C ATOM 112 O PRO A 7 1.583 -3.049 -5.313 1.00 1.00 O ATOM 113 CB PRO A 7 4.611 -2.592 -4.697 1.00 1.00 C ATOM 114 CG PRO A 7 5.107 -3.074 -3.351 1.00 1.00 C ATOM 115 CD PRO A 7 4.397 -2.217 -2.279 1.00 1.00 C ATOM 0 HA PRO A 7 3.163 -1.003 -5.142 1.00 1.00 H new ATOM 0 HB2 PRO A 7 4.360 -3.429 -5.348 1.00 1.00 H new ATOM 0 HB3 PRO A 7 5.372 -2.005 -5.211 1.00 1.00 H new ATOM 0 HG2 PRO A 7 4.881 -4.131 -3.212 1.00 1.00 H new ATOM 0 HG3 PRO A 7 6.189 -2.967 -3.277 1.00 1.00 H new ATOM 0 HD2 PRO A 7 3.680 -2.803 -1.705 1.00 1.00 H new ATOM 0 HD3 PRO A 7 5.106 -1.794 -1.567 1.00 1.00 H new ATOM 123 N ARG A 8 1.654 -2.746 -3.078 1.00 1.00 N ATOM 124 CA ARG A 8 0.424 -3.454 -2.782 1.00 1.00 C ATOM 125 C ARG A 8 -0.596 -2.375 -2.487 1.00 1.00 C ATOM 126 O ARG A 8 -1.765 -2.463 -2.860 1.00 1.00 O ATOM 127 CB ARG A 8 0.648 -4.389 -1.569 1.00 1.00 C ATOM 128 CG ARG A 8 -0.576 -4.423 -0.636 1.00 1.00 C ATOM 129 CD ARG A 8 -0.361 -5.479 0.446 1.00 1.00 C ATOM 130 NE ARG A 8 -0.375 -6.816 -0.137 1.00 1.00 N ATOM 131 CZ ARG A 8 -0.039 -7.881 0.581 1.00 1.00 C ATOM 132 NH1 ARG A 8 0.315 -7.740 1.828 1.00 1.00 N ATOM 133 NH2 ARG A 8 -0.061 -9.069 0.040 1.00 1.00 N ATOM 0 H ARG A 8 2.118 -2.368 -2.252 1.00 1.00 H new ATOM 0 HA ARG A 8 0.086 -4.087 -3.603 1.00 1.00 H new ATOM 0 HB2 ARG A 8 0.863 -5.397 -1.923 1.00 1.00 H new ATOM 0 HB3 ARG A 8 1.522 -4.055 -1.010 1.00 1.00 H new ATOM 0 HG2 ARG A 8 -0.726 -3.445 -0.180 1.00 1.00 H new ATOM 0 HG3 ARG A 8 -1.476 -4.650 -1.207 1.00 1.00 H new ATOM 0 HD2 ARG A 8 0.590 -5.305 0.949 1.00 1.00 H new ATOM 0 HD3 ARG A 8 -1.141 -5.397 1.203 1.00 1.00 H new ATOM 0 HE ARG A 8 -0.648 -6.935 -1.113 1.00 1.00 H new ATOM 0 HH11 ARG A 8 0.334 -6.812 2.251 1.00 1.00 H new ATOM 0 HH12 ARG A 8 0.573 -8.558 2.380 1.00 1.00 H new ATOM 0 HH21 ARG A 8 -0.337 -9.180 -0.936 1.00 1.00 H new ATOM 0 HH22 ARG A 8 0.197 -9.886 0.593 1.00 1.00 H new ATOM 147 N ARG A 9 -0.096 -1.330 -1.820 1.00 1.00 N ATOM 148 CA ARG A 9 -0.899 -0.173 -1.459 1.00 1.00 C ATOM 149 C ARG A 9 -0.319 1.128 -2.068 1.00 1.00 C ATOM 150 O ARG A 9 -0.197 2.146 -1.385 1.00 1.00 O ATOM 151 CB ARG A 9 -0.980 -0.107 0.083 1.00 1.00 C ATOM 152 CG ARG A 9 -2.363 -0.582 0.556 1.00 1.00 C ATOM 153 CD ARG A 9 -2.363 -0.778 2.071 1.00 1.00 C ATOM 154 NE ARG A 9 -3.665 -1.266 2.512 1.00 1.00 N ATOM 155 CZ ARG A 9 -3.812 -1.877 3.681 1.00 1.00 C ATOM 156 NH1 ARG A 9 -2.784 -2.043 4.465 1.00 1.00 N ATOM 157 NH2 ARG A 9 -4.986 -2.312 4.049 1.00 1.00 N ATOM 0 H ARG A 9 0.877 -1.269 -1.519 1.00 1.00 H new ATOM 0 HA ARG A 9 -1.904 -0.273 -1.869 1.00 1.00 H new ATOM 0 HB2 ARG A 9 -0.202 -0.730 0.524 1.00 1.00 H new ATOM 0 HB3 ARG A 9 -0.801 0.913 0.422 1.00 1.00 H new ATOM 0 HG2 ARG A 9 -3.122 0.149 0.276 1.00 1.00 H new ATOM 0 HG3 ARG A 9 -2.623 -1.517 0.061 1.00 1.00 H new ATOM 0 HD2 ARG A 9 -1.585 -1.487 2.354 1.00 1.00 H new ATOM 0 HD3 ARG A 9 -2.132 0.164 2.568 1.00 1.00 H new ATOM 0 HE ARG A 9 -4.478 -1.135 1.910 1.00 1.00 H new ATOM 0 HH11 ARG A 9 -1.865 -1.703 4.180 1.00 1.00 H new ATOM 0 HH12 ARG A 9 -2.898 -2.513 5.363 1.00 1.00 H new ATOM 0 HH21 ARG A 9 -5.792 -2.183 3.438 1.00 1.00 H new ATOM 0 HH22 ARG A 9 -5.097 -2.781 4.948 1.00 1.00 H new ATOM 171 N PRO A 10 0.031 1.111 -3.333 1.00 1.00 N ATOM 172 CA PRO A 10 0.596 2.297 -4.043 1.00 1.00 C ATOM 173 C PRO A 10 -0.442 3.410 -4.191 1.00 1.00 C ATOM 174 O PRO A 10 -0.104 4.548 -4.514 1.00 1.00 O ATOM 175 CB PRO A 10 1.021 1.738 -5.420 1.00 1.00 C ATOM 176 CG PRO A 10 0.186 0.518 -5.613 1.00 1.00 C ATOM 177 CD PRO A 10 -0.071 -0.042 -4.220 1.00 1.00 C ATOM 0 HA PRO A 10 1.425 2.751 -3.500 1.00 1.00 H new ATOM 0 HB2 PRO A 10 0.847 2.466 -6.213 1.00 1.00 H new ATOM 0 HB3 PRO A 10 2.084 1.496 -5.437 1.00 1.00 H new ATOM 0 HG2 PRO A 10 -0.751 0.762 -6.114 1.00 1.00 H new ATOM 0 HG3 PRO A 10 0.701 -0.212 -6.238 1.00 1.00 H new ATOM 0 HD2 PRO A 10 -1.055 -0.506 -4.155 1.00 1.00 H new ATOM 0 HD3 PRO A 10 0.660 -0.808 -3.960 1.00 1.00 H new ATOM 185 N TYR A 11 -1.707 3.059 -3.969 1.00 1.00 N ATOM 186 CA TYR A 11 -2.797 4.022 -4.093 1.00 1.00 C ATOM 187 C TYR A 11 -2.818 4.617 -5.496 1.00 1.00 C ATOM 188 O TYR A 11 -3.515 5.597 -5.758 1.00 1.00 O ATOM 189 CB TYR A 11 -2.646 5.141 -3.058 1.00 1.00 C ATOM 190 CG TYR A 11 -2.735 4.556 -1.668 1.00 1.00 C ATOM 191 CD1 TYR A 11 -3.985 4.235 -1.123 1.00 1.00 C ATOM 192 CD2 TYR A 11 -1.570 4.334 -0.925 1.00 1.00 C ATOM 193 CE1 TYR A 11 -4.069 3.691 0.165 1.00 1.00 C ATOM 194 CE2 TYR A 11 -1.654 3.790 0.362 1.00 1.00 C ATOM 195 CZ TYR A 11 -2.903 3.469 0.908 1.00 1.00 C ATOM 196 OH TYR A 11 -2.985 2.932 2.176 1.00 1.00 O ATOM 0 H TYR A 11 -2.001 2.119 -3.704 1.00 1.00 H new ATOM 0 HA TYR A 11 -3.737 3.501 -3.912 1.00 1.00 H new ATOM 0 HB2 TYR A 11 -1.690 5.647 -3.191 1.00 1.00 H new ATOM 0 HB3 TYR A 11 -3.425 5.890 -3.200 1.00 1.00 H new ATOM 0 HD1 TYR A 11 -4.884 4.407 -1.696 1.00 1.00 H new ATOM 0 HD2 TYR A 11 -0.606 4.582 -1.345 1.00 1.00 H new ATOM 0 HE1 TYR A 11 -5.033 3.443 0.585 1.00 1.00 H new ATOM 0 HE2 TYR A 11 -0.755 3.618 0.935 1.00 1.00 H new ATOM 0 HH TYR A 11 -2.085 2.724 2.502 1.00 1.00 H new ATOM 206 N ILE A 12 -2.050 4.008 -6.393 1.00 1.00 N ATOM 207 CA ILE A 12 -1.983 4.473 -7.771 1.00 1.00 C ATOM 208 C ILE A 12 -3.319 4.238 -8.475 1.00 1.00 C ATOM 209 O ILE A 12 -3.758 5.057 -9.283 1.00 1.00 O ATOM 210 CB ILE A 12 -0.858 3.739 -8.513 1.00 1.00 C ATOM 211 CG1 ILE A 12 -0.605 4.416 -9.866 1.00 1.00 C ATOM 212 CG2 ILE A 12 -1.245 2.274 -8.737 1.00 1.00 C ATOM 213 CD1 ILE A 12 0.680 3.862 -10.483 1.00 1.00 C ATOM 0 H ILE A 12 -1.468 3.195 -6.191 1.00 1.00 H new ATOM 0 HA ILE A 12 -1.773 5.543 -7.774 1.00 1.00 H new ATOM 0 HB ILE A 12 0.050 3.780 -7.911 1.00 1.00 H new ATOM 0 HG12 ILE A 12 -1.447 4.240 -10.535 1.00 1.00 H new ATOM 0 HG13 ILE A 12 -0.522 5.495 -9.735 1.00 1.00 H new ATOM 0 HG21 ILE A 12 -0.440 1.762 -9.264 1.00 1.00 H new ATOM 0 HG22 ILE A 12 -1.413 1.791 -7.775 1.00 1.00 H new ATOM 0 HG23 ILE A 12 -2.157 2.225 -9.332 1.00 1.00 H new ATOM 0 HD11 ILE A 12 0.859 4.344 -11.444 1.00 1.00 H new ATOM 0 HD12 ILE A 12 1.519 4.060 -9.816 1.00 1.00 H new ATOM 0 HD13 ILE A 12 0.579 2.787 -10.629 1.00 1.00 H new ATOM 225 N LEU A 13 -3.960 3.115 -8.160 1.00 1.00 N ATOM 226 CA LEU A 13 -5.248 2.786 -8.765 1.00 1.00 C ATOM 227 C LEU A 13 -6.363 3.585 -8.097 1.00 1.00 C ATOM 228 O LEU A 13 -7.055 4.301 -8.802 1.00 1.00 O ATOM 229 CB LEU A 13 -5.544 1.288 -8.613 1.00 1.00 C ATOM 230 CG LEU A 13 -4.427 0.450 -9.254 1.00 1.00 C ATOM 231 CD1 LEU A 13 -4.725 -1.040 -9.041 1.00 1.00 C ATOM 232 CD2 LEU A 13 -4.343 0.748 -10.763 1.00 1.00 C ATOM 233 OXT LEU A 13 -6.508 3.470 -6.891 1.00 1.00 O ATOM 0 H LEU A 13 -3.613 2.423 -7.496 1.00 1.00 H new ATOM 0 HA LEU A 13 -5.201 3.039 -9.824 1.00 1.00 H new ATOM 0 HB2 LEU A 13 -5.636 1.035 -7.557 1.00 1.00 H new ATOM 0 HB3 LEU A 13 -6.499 1.051 -9.082 1.00 1.00 H new ATOM 0 HG LEU A 13 -3.475 0.705 -8.789 1.00 1.00 H new ATOM 0 HD11 LEU A 13 -3.934 -1.638 -9.495 1.00 1.00 H new ATOM 0 HD12 LEU A 13 -4.773 -1.252 -7.973 1.00 1.00 H new ATOM 0 HD13 LEU A 13 -5.680 -1.290 -9.504 1.00 1.00 H new ATOM 0 HD21 LEU A 13 -3.548 0.149 -11.208 1.00 1.00 H new ATOM 0 HD22 LEU A 13 -5.293 0.500 -11.236 1.00 1.00 H new ATOM 0 HD23 LEU A 13 -4.128 1.806 -10.914 1.00 1.00 H new TER 245 LEU A 13