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+ -168:sc= -0.168 (180deg=-0.41) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN :FLIP amide:sc= -0.0155 F(o=-1.1,f=-0.016) 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 -7.562 -8.602 3.785 1.00 1.00 N ATOM 2 CA GLU A 1 -6.338 -9.351 3.383 1.00 1.00 C ATOM 3 C GLU A 1 -5.262 -8.358 2.960 1.00 1.00 C ATOM 4 O GLU A 1 -4.081 -8.694 2.890 1.00 1.00 O ATOM 5 CB GLU A 1 -6.680 -10.292 2.224 1.00 1.00 C ATOM 6 CG GLU A 1 -5.461 -11.153 1.880 1.00 1.00 C ATOM 7 CD GLU A 1 -5.823 -12.151 0.785 1.00 1.00 C ATOM 8 OE1 GLU A 1 -6.873 -11.991 0.186 1.00 1.00 O ATOM 9 OE2 GLU A 1 -5.046 -13.065 0.564 1.00 1.00 O ATOM 0 H1 GLU A 1 -8.223 -9.248 4.263 1.00 1.00 H new ATOM 0 H2 GLU A 1 -7.301 -7.832 4.433 1.00 1.00 H new ATOM 0 H3 GLU A 1 -8.018 -8.203 2.940 1.00 1.00 H new ATOM 0 HA GLU A 1 -5.967 -9.942 4.220 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -7.522 -10.929 2.496 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -6.987 -9.714 1.352 1.00 1.00 H new ATOM 0 HG2 GLU A 1 -4.639 -10.519 1.549 1.00 1.00 H new ATOM 0 HG3 GLU A 1 -5.117 -11.683 2.768 1.00 1.00 H new ATOM 18 N LEU A 2 -5.686 -7.132 2.683 1.00 1.00 N ATOM 19 CA LEU A 2 -4.763 -6.084 2.268 1.00 1.00 C ATOM 20 C LEU A 2 -3.991 -5.554 3.473 1.00 1.00 C ATOM 21 O LEU A 2 -4.489 -5.583 4.598 1.00 1.00 O ATOM 22 CB LEU A 2 -5.546 -4.945 1.615 1.00 1.00 C ATOM 23 CG LEU A 2 -6.315 -5.480 0.398 1.00 1.00 C ATOM 24 CD1 LEU A 2 -7.284 -4.401 -0.096 1.00 1.00 C ATOM 25 CD2 LEU A 2 -5.340 -5.849 -0.734 1.00 1.00 C ATOM 0 H LEU A 2 -6.661 -6.839 2.738 1.00 1.00 H new ATOM 0 HA LEU A 2 -4.054 -6.497 1.551 1.00 1.00 H new ATOM 0 HB2 LEU A 2 -6.240 -4.509 2.333 1.00 1.00 H new ATOM 0 HB3 LEU A 2 -4.865 -4.152 1.307 1.00 1.00 H new ATOM 0 HG LEU A 2 -6.867 -6.374 0.690 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -7.834 -4.774 -0.960 1.00 1.00 H new ATOM 0 HD12 LEU A 2 -7.986 -4.150 0.700 1.00 1.00 H new ATOM 0 HD13 LEU A 2 -6.723 -3.510 -0.379 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -5.901 -6.226 -1.589 1.00 1.00 H new ATOM 0 HD22 LEU A 2 -4.777 -4.965 -1.032 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -4.651 -6.618 -0.384 1.00 1.00 H new ATOM 37 N TYR A 3 -2.775 -5.074 3.234 1.00 1.00 N ATOM 38 CA TYR A 3 -1.953 -4.547 4.318 1.00 1.00 C ATOM 39 C TYR A 3 -2.538 -3.240 4.845 1.00 1.00 C ATOM 40 O TYR A 3 -2.767 -2.300 4.086 1.00 1.00 O ATOM 41 CB TYR A 3 -0.527 -4.308 3.818 1.00 1.00 C ATOM 42 CG TYR A 3 0.103 -5.628 3.443 1.00 1.00 C ATOM 43 CD1 TYR A 3 -0.128 -6.181 2.178 1.00 1.00 C ATOM 44 CD2 TYR A 3 0.916 -6.302 4.361 1.00 1.00 C ATOM 45 CE1 TYR A 3 0.454 -7.406 1.831 1.00 1.00 C ATOM 46 CE2 TYR A 3 1.498 -7.528 4.015 1.00 1.00 C ATOM 47 CZ TYR A 3 1.268 -8.079 2.750 1.00 1.00 C ATOM 48 OH TYR A 3 1.843 -9.287 2.407 1.00 1.00 O ATOM 0 H TYR A 3 -2.341 -5.039 2.312 1.00 1.00 H new ATOM 0 HA TYR A 3 -1.937 -5.276 5.128 1.00 1.00 H new ATOM 0 HB2 TYR A 3 -0.540 -3.641 2.956 1.00 1.00 H new ATOM 0 HB3 TYR A 3 0.064 -3.818 4.592 1.00 1.00 H new ATOM 0 HD1 TYR A 3 -0.756 -5.662 1.469 1.00 1.00 H new ATOM 0 HD2 TYR A 3 1.095 -5.876 5.337 1.00 1.00 H new ATOM 0 HE1 TYR A 3 0.275 -7.832 0.855 1.00 1.00 H new ATOM 0 HE2 TYR A 3 2.124 -8.048 4.725 1.00 1.00 H new ATOM 0 HH TYR A 3 2.378 -9.619 3.158 1.00 1.00 H new ATOM 58 N GLU A 4 -2.775 -3.195 6.152 1.00 1.00 N ATOM 59 CA GLU A 4 -3.335 -2.005 6.781 1.00 1.00 C ATOM 60 C GLU A 4 -2.321 -0.867 6.795 1.00 1.00 C ATOM 61 O GLU A 4 -2.675 0.295 6.589 1.00 1.00 O ATOM 62 CB GLU A 4 -3.758 -2.327 8.218 1.00 1.00 C ATOM 63 CG GLU A 4 -4.926 -3.319 8.209 1.00 1.00 C ATOM 64 CD GLU A 4 -6.167 -2.669 7.605 1.00 1.00 C ATOM 65 OE1 GLU A 4 -6.522 -1.591 8.050 1.00 1.00 O ATOM 66 OE2 GLU A 4 -6.742 -3.259 6.705 1.00 1.00 O ATOM 0 H GLU A 4 -2.589 -3.966 6.794 1.00 1.00 H new ATOM 0 HA GLU A 4 -4.203 -1.691 6.202 1.00 1.00 H new ATOM 0 HB2 GLU A 4 -2.916 -2.748 8.768 1.00 1.00 H new ATOM 0 HB3 GLU A 4 -4.051 -1.412 8.734 1.00 1.00 H new ATOM 0 HG2 GLU A 4 -4.655 -4.205 7.635 1.00 1.00 H new ATOM 0 HG3 GLU A 4 -5.139 -3.650 9.225 1.00 1.00 H new ATOM 73 N ASN A 5 -1.059 -1.204 7.053 1.00 1.00 N ATOM 74 CA ASN A 5 0.001 -0.199 7.109 1.00 1.00 C ATOM 75 C ASN A 5 0.617 0.029 5.732 1.00 1.00 C ATOM 76 O ASN A 5 1.435 -0.765 5.268 1.00 1.00 O ATOM 77 CB ASN A 5 1.092 -0.651 8.082 1.00 1.00 C ATOM 78 CG ASN A 5 0.531 -0.727 9.499 1.00 1.00 C ATOM 79 OD1 ASN A 5 -0.418 0.091 9.862 1.00 1.00 O flip ATOM 80 ND2 ASN A 5 0.976 -1.553 10.298 1.00 1.00 N flip ATOM 0 H ASN A 5 -0.746 -2.159 7.226 1.00 1.00 H new ATOM 0 HA ASN A 5 -0.439 0.738 7.452 1.00 1.00 H new ATOM 0 HB2 ASN A 5 1.477 -1.626 7.782 1.00 1.00 H new ATOM 0 HB3 ASN A 5 1.930 0.046 8.051 1.00 1.00 H new ATOM 0 HD21 ASN A 5 1.718 -2.191 10.011 1.00 1.00 H new ATOM 0 HD22 ASN A 5 0.602 -1.598 11.246 1.00 1.00 H new ATOM 87 N LYS A 6 0.228 1.127 5.092 1.00 1.00 N ATOM 88 CA LYS A 6 0.760 1.465 3.775 1.00 1.00 C ATOM 89 C LYS A 6 2.134 2.113 3.928 1.00 1.00 C ATOM 90 O LYS A 6 2.430 2.693 4.973 1.00 1.00 O ATOM 91 CB LYS A 6 -0.190 2.448 3.069 1.00 1.00 C ATOM 92 CG LYS A 6 -1.342 1.681 2.410 1.00 1.00 C ATOM 93 CD LYS A 6 -2.464 2.657 2.041 1.00 1.00 C ATOM 94 CE LYS A 6 -1.946 3.672 1.017 1.00 1.00 C ATOM 95 NZ LYS A 6 -3.103 4.338 0.353 1.00 1.00 N ATOM 0 H LYS A 6 -0.449 1.795 5.460 1.00 1.00 H new ATOM 0 HA LYS A 6 0.850 0.556 3.181 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -0.584 3.166 3.788 1.00 1.00 H new ATOM 0 HB3 LYS A 6 0.356 3.018 2.317 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -0.986 1.166 1.518 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -1.720 0.917 3.090 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -3.314 2.112 1.630 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -2.818 3.174 2.933 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -1.318 4.414 1.510 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -1.325 3.172 0.274 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -2.754 5.028 -0.343 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -3.685 3.624 -0.129 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -3.678 4.828 1.067 1.00 1.00 H new ATOM 109 N PRO A 7 2.963 2.069 2.915 1.00 1.00 N ATOM 110 CA PRO A 7 4.301 2.708 2.962 1.00 1.00 C ATOM 111 C PRO A 7 4.162 4.147 2.492 1.00 1.00 C ATOM 112 O PRO A 7 3.285 4.870 2.965 1.00 1.00 O ATOM 113 CB PRO A 7 5.083 1.856 1.974 1.00 1.00 C ATOM 114 CG PRO A 7 4.097 1.646 0.883 1.00 1.00 C ATOM 115 CD PRO A 7 2.751 1.422 1.598 1.00 1.00 C ATOM 0 HA PRO A 7 4.775 2.752 3.942 1.00 1.00 H new ATOM 0 HB2 PRO A 7 5.979 2.365 1.619 1.00 1.00 H new ATOM 0 HB3 PRO A 7 5.406 0.914 2.417 1.00 1.00 H new ATOM 0 HG2 PRO A 7 4.052 2.510 0.220 1.00 1.00 H new ATOM 0 HG3 PRO A 7 4.365 0.786 0.269 1.00 1.00 H new ATOM 0 HD2 PRO A 7 1.924 1.877 1.053 1.00 1.00 H new ATOM 0 HD3 PRO A 7 2.520 0.362 1.701 1.00 1.00 H new ATOM 123 N ARG A 8 4.970 4.556 1.522 1.00 1.00 N ATOM 124 CA ARG A 8 4.840 5.897 0.976 1.00 1.00 C ATOM 125 C ARG A 8 3.762 5.860 -0.091 1.00 1.00 C ATOM 126 O ARG A 8 2.587 5.638 0.204 1.00 1.00 O ATOM 127 CB ARG A 8 6.180 6.374 0.386 1.00 1.00 C ATOM 128 CG ARG A 8 7.101 6.900 1.500 1.00 1.00 C ATOM 129 CD ARG A 8 6.766 8.363 1.820 1.00 1.00 C ATOM 130 NE ARG A 8 7.713 8.893 2.800 1.00 1.00 N ATOM 131 CZ ARG A 8 7.482 8.809 4.108 1.00 1.00 C ATOM 132 NH1 ARG A 8 6.401 8.225 4.548 1.00 1.00 N ATOM 133 NH2 ARG A 8 8.342 9.306 4.955 1.00 1.00 N ATOM 0 H ARG A 8 5.708 3.989 1.105 1.00 1.00 H new ATOM 0 HA ARG A 8 4.565 6.601 1.761 1.00 1.00 H new ATOM 0 HB2 ARG A 8 6.667 5.552 -0.139 1.00 1.00 H new ATOM 0 HB3 ARG A 8 6.002 7.160 -0.348 1.00 1.00 H new ATOM 0 HG2 ARG A 8 6.986 6.289 2.395 1.00 1.00 H new ATOM 0 HG3 ARG A 8 8.143 6.818 1.190 1.00 1.00 H new ATOM 0 HD2 ARG A 8 6.802 8.960 0.909 1.00 1.00 H new ATOM 0 HD3 ARG A 8 5.750 8.435 2.209 1.00 1.00 H new ATOM 0 HE ARG A 8 8.571 9.338 2.473 1.00 1.00 H new ATOM 0 HH11 ARG A 8 5.730 7.831 3.889 1.00 1.00 H new ATOM 0 HH12 ARG A 8 6.227 8.163 5.551 1.00 1.00 H new ATOM 0 HH21 ARG A 8 9.190 9.758 4.614 1.00 1.00 H new ATOM 0 HH22 ARG A 8 8.166 9.242 5.958 1.00 1.00 H new ATOM 147 N ARG A 9 4.177 6.021 -1.338 1.00 1.00 N ATOM 148 CA ARG A 9 3.261 5.947 -2.461 1.00 1.00 C ATOM 149 C ARG A 9 3.351 4.529 -3.029 1.00 1.00 C ATOM 150 O ARG A 9 4.446 4.083 -3.371 1.00 1.00 O ATOM 151 CB ARG A 9 3.666 6.971 -3.522 1.00 1.00 C ATOM 152 CG ARG A 9 3.915 8.328 -2.858 1.00 1.00 C ATOM 153 CD ARG A 9 2.680 8.745 -2.057 1.00 1.00 C ATOM 154 NE ARG A 9 1.465 8.427 -2.803 1.00 1.00 N ATOM 155 CZ ARG A 9 0.980 9.262 -3.717 1.00 1.00 C ATOM 156 NH1 ARG A 9 1.585 10.393 -3.955 1.00 1.00 N ATOM 157 NH2 ARG A 9 -0.103 8.951 -4.375 1.00 1.00 N ATOM 0 H ARG A 9 5.147 6.204 -1.596 1.00 1.00 H new ATOM 0 HA ARG A 9 2.240 6.167 -2.150 1.00 1.00 H new ATOM 0 HB2 ARG A 9 4.566 6.637 -4.039 1.00 1.00 H new ATOM 0 HB3 ARG A 9 2.881 7.061 -4.273 1.00 1.00 H new ATOM 0 HG2 ARG A 9 4.783 8.269 -2.201 1.00 1.00 H new ATOM 0 HG3 ARG A 9 4.139 9.079 -3.616 1.00 1.00 H new ATOM 0 HD2 ARG A 9 2.670 8.231 -1.096 1.00 1.00 H new ATOM 0 HD3 ARG A 9 2.717 9.814 -1.847 1.00 1.00 H new ATOM 0 HE ARG A 9 0.980 7.549 -2.619 1.00 1.00 H new ATOM 0 HH11 ARG A 9 2.431 10.637 -3.440 1.00 1.00 H new ATOM 0 HH12 ARG A 9 1.212 11.033 -4.656 1.00 1.00 H new ATOM 0 HH21 ARG A 9 -0.577 8.068 -4.188 1.00 1.00 H new ATOM 0 HH22 ARG A 9 -0.475 9.591 -5.076 1.00 1.00 H new ATOM 171 N PRO A 10 2.271 3.785 -3.109 1.00 1.00 N ATOM 172 CA PRO A 10 2.339 2.386 -3.613 1.00 1.00 C ATOM 173 C PRO A 10 2.608 2.334 -5.117 1.00 1.00 C ATOM 174 O PRO A 10 2.362 3.304 -5.834 1.00 1.00 O ATOM 175 CB PRO A 10 0.968 1.804 -3.250 1.00 1.00 C ATOM 176 CG PRO A 10 0.048 2.981 -3.248 1.00 1.00 C ATOM 177 CD PRO A 10 0.886 4.168 -2.760 1.00 1.00 C ATOM 0 HA PRO A 10 3.161 1.820 -3.174 1.00 1.00 H new ATOM 0 HB2 PRO A 10 0.651 1.054 -3.975 1.00 1.00 H new ATOM 0 HB3 PRO A 10 0.990 1.316 -2.276 1.00 1.00 H new ATOM 0 HG2 PRO A 10 -0.350 3.168 -4.246 1.00 1.00 H new ATOM 0 HG3 PRO A 10 -0.805 2.809 -2.592 1.00 1.00 H new ATOM 0 HD2 PRO A 10 0.591 5.095 -3.251 1.00 1.00 H new ATOM 0 HD3 PRO A 10 0.772 4.325 -1.687 1.00 1.00 H new ATOM 185 N TYR A 11 3.125 1.201 -5.584 1.00 1.00 N ATOM 186 CA TYR A 11 3.436 1.036 -7.000 1.00 1.00 C ATOM 187 C TYR A 11 2.188 0.663 -7.790 1.00 1.00 C ATOM 188 O TYR A 11 2.269 0.332 -8.972 1.00 1.00 O ATOM 189 CB TYR A 11 4.498 -0.050 -7.180 1.00 1.00 C ATOM 190 CG TYR A 11 5.765 0.362 -6.468 1.00 1.00 C ATOM 191 CD1 TYR A 11 6.619 1.306 -7.052 1.00 1.00 C ATOM 192 CD2 TYR A 11 6.086 -0.197 -5.225 1.00 1.00 C ATOM 193 CE1 TYR A 11 7.792 1.691 -6.393 1.00 1.00 C ATOM 194 CE2 TYR A 11 7.260 0.189 -4.566 1.00 1.00 C ATOM 195 CZ TYR A 11 8.113 1.132 -5.151 1.00 1.00 C ATOM 196 OH TYR A 11 9.270 1.511 -4.501 1.00 1.00 O ATOM 0 H TYR A 11 3.336 0.388 -5.006 1.00 1.00 H new ATOM 0 HA TYR A 11 3.817 1.985 -7.377 1.00 1.00 H new ATOM 0 HB2 TYR A 11 4.136 -0.998 -6.781 1.00 1.00 H new ATOM 0 HB3 TYR A 11 4.698 -0.206 -8.240 1.00 1.00 H new ATOM 0 HD1 TYR A 11 6.372 1.737 -8.011 1.00 1.00 H new ATOM 0 HD2 TYR A 11 5.428 -0.926 -4.774 1.00 1.00 H new ATOM 0 HE1 TYR A 11 8.450 2.420 -6.843 1.00 1.00 H new ATOM 0 HE2 TYR A 11 7.507 -0.241 -3.607 1.00 1.00 H new ATOM 0 HH TYR A 11 9.341 1.029 -3.651 1.00 1.00 H new ATOM 206 N ILE A 12 1.033 0.729 -7.136 1.00 1.00 N ATOM 207 CA ILE A 12 -0.221 0.403 -7.804 1.00 1.00 C ATOM 208 C ILE A 12 -0.657 1.568 -8.684 1.00 1.00 C ATOM 209 O ILE A 12 -0.747 2.705 -8.223 1.00 1.00 O ATOM 210 CB ILE A 12 -1.308 0.108 -6.767 1.00 1.00 C ATOM 211 CG1 ILE A 12 -0.924 -1.139 -5.968 1.00 1.00 C ATOM 212 CG2 ILE A 12 -2.640 -0.135 -7.480 1.00 1.00 C ATOM 213 CD1 ILE A 12 -1.856 -1.280 -4.762 1.00 1.00 C ATOM 0 H ILE A 12 0.939 1.001 -6.158 1.00 1.00 H new ATOM 0 HA ILE A 12 -0.070 -0.481 -8.424 1.00 1.00 H new ATOM 0 HB ILE A 12 -1.406 0.958 -6.091 1.00 1.00 H new ATOM 0 HG12 ILE A 12 -0.993 -2.024 -6.600 1.00 1.00 H new ATOM 0 HG13 ILE A 12 0.111 -1.066 -5.634 1.00 1.00 H new ATOM 0 HG21 ILE A 12 -3.414 -0.345 -6.742 1.00 1.00 H new ATOM 0 HG22 ILE A 12 -2.914 0.752 -8.051 1.00 1.00 H new ATOM 0 HG23 ILE A 12 -2.542 -0.985 -8.155 1.00 1.00 H new ATOM 0 HD11 ILE A 12 -1.583 -2.168 -4.193 1.00 1.00 H new ATOM 0 HD12 ILE A 12 -1.764 -0.399 -4.126 1.00 1.00 H new ATOM 0 HD13 ILE A 12 -2.886 -1.373 -5.107 1.00 1.00 H new ATOM 225 N LEU A 13 -0.917 1.278 -9.959 1.00 1.00 N ATOM 226 CA LEU A 13 -1.333 2.311 -10.915 1.00 1.00 C ATOM 227 C LEU A 13 -2.710 1.987 -11.484 1.00 1.00 C ATOM 228 O LEU A 13 -3.589 2.823 -11.367 1.00 1.00 O ATOM 229 CB LEU A 13 -0.313 2.393 -12.055 1.00 1.00 C ATOM 230 CG LEU A 13 1.059 2.811 -11.504 1.00 1.00 C ATOM 231 CD1 LEU A 13 2.099 2.709 -12.624 1.00 1.00 C ATOM 232 CD2 LEU A 13 1.007 4.257 -10.975 1.00 1.00 C ATOM 233 OXT LEU A 13 -2.864 0.907 -12.030 1.00 1.00 O ATOM 0 H LEU A 13 -0.848 0.341 -10.355 1.00 1.00 H new ATOM 0 HA LEU A 13 -1.384 3.269 -10.398 1.00 1.00 H new ATOM 0 HB2 LEU A 13 -0.235 1.427 -12.554 1.00 1.00 H new ATOM 0 HB3 LEU A 13 -0.648 3.112 -12.803 1.00 1.00 H new ATOM 0 HG LEU A 13 1.332 2.150 -10.682 1.00 1.00 H new ATOM 0 HD11 LEU A 13 3.076 3.004 -12.241 1.00 1.00 H new ATOM 0 HD12 LEU A 13 2.146 1.681 -12.985 1.00 1.00 H new ATOM 0 HD13 LEU A 13 1.816 3.369 -13.444 1.00 1.00 H new ATOM 0 HD21 LEU A 13 1.986 4.538 -10.588 1.00 1.00 H new ATOM 0 HD22 LEU A 13 0.730 4.931 -11.785 1.00 1.00 H new ATOM 0 HD23 LEU A 13 0.268 4.326 -10.177 1.00 1.00 H new TER 245 LEU A 13