USER MOD reduce.3.24.130724 H: found=0, std=0, add=92, rem=0, adj=0 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 24 HIS : no HD1:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 31 HIS : no HD1:sc= -0.468 X(o=-0.47,f=-0.18) USER MOD ----------------------------------------------------------------- ATOM 17 N HIS A 24 -5.201 0.315 9.714 1.00 0.00 N ATOM 18 CA HIS A 24 -4.318 0.530 10.850 1.00 0.00 C ATOM 19 C HIS A 24 -2.876 0.314 10.398 1.00 0.00 C ATOM 20 O HIS A 24 -2.596 -0.600 9.624 1.00 0.00 O ATOM 21 CB HIS A 24 -4.700 -0.401 12.007 1.00 0.00 C ATOM 22 CG HIS A 24 -4.560 -1.869 11.697 1.00 0.00 C ATOM 23 ND1 HIS A 24 -5.533 -2.584 11.017 1.00 0.00 N ATOM 24 CD2 HIS A 24 -3.562 -2.777 11.963 1.00 0.00 C ATOM 25 CE1 HIS A 24 -5.097 -3.851 10.915 1.00 0.00 C ATOM 26 NE2 HIS A 24 -3.900 -4.035 11.475 1.00 0.00 N ATOM 0 HA HIS A 24 -4.419 1.551 11.217 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -4.077 -0.163 12.869 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -5.732 -0.199 12.294 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -2.642 -2.545 12.480 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -5.657 -4.638 10.431 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -3.359 -4.898 11.532 1.00 0.00 H new ATOM 34 N TRP A 25 -1.961 1.167 10.871 1.00 0.00 N ATOM 35 CA TRP A 25 -0.567 1.124 10.471 1.00 0.00 C ATOM 36 C TRP A 25 0.155 -0.028 11.167 1.00 0.00 C ATOM 37 O TRP A 25 0.288 -0.024 12.391 1.00 0.00 O ATOM 38 CB TRP A 25 0.107 2.458 10.795 1.00 0.00 C ATOM 39 CG TRP A 25 1.553 2.531 10.408 1.00 0.00 C ATOM 40 CD1 TRP A 25 2.601 2.372 11.244 1.00 0.00 C ATOM 41 CD2 TRP A 25 2.129 2.770 9.090 1.00 0.00 C ATOM 42 NE1 TRP A 25 3.784 2.519 10.549 1.00 0.00 N ATOM 43 CE2 TRP A 25 3.548 2.781 9.215 1.00 0.00 C ATOM 44 CE3 TRP A 25 1.595 2.989 7.804 1.00 0.00 C ATOM 45 CZ2 TRP A 25 4.393 3.024 8.122 1.00 0.00 C ATOM 46 CZ3 TRP A 25 2.432 3.239 6.701 1.00 0.00 C ATOM 47 CH2 TRP A 25 3.829 3.261 6.858 1.00 0.00 C ATOM 0 H TRP A 25 -2.175 1.904 11.542 1.00 0.00 H new ATOM 0 HA TRP A 25 -0.513 0.956 9.395 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -0.433 3.257 10.287 1.00 0.00 H new ATOM 0 HB3 TRP A 25 0.020 2.645 11.865 1.00 0.00 H new ATOM 0 HD1 TRP A 25 2.525 2.161 12.300 1.00 0.00 H new ATOM 0 HE1 TRP A 25 4.712 2.444 10.967 1.00 0.00 H new ATOM 0 HE3 TRP A 25 0.525 2.964 7.663 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 5.465 3.029 8.251 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 1.999 3.415 5.728 1.00 0.00 H new ATOM 0 HH2 TRP A 25 4.466 3.460 6.009 1.00 0.00 H new ATOM 58 N ASP A 26 0.640 -0.993 10.382 1.00 0.00 N ATOM 59 CA ASP A 26 1.527 -2.042 10.853 1.00 0.00 C ATOM 60 C ASP A 26 2.962 -1.546 10.696 1.00 0.00 C ATOM 61 O ASP A 26 3.460 -1.445 9.576 1.00 0.00 O ATOM 62 CB ASP A 26 1.286 -3.327 10.057 1.00 0.00 C ATOM 63 CG ASP A 26 2.330 -4.389 10.392 1.00 0.00 C ATOM 64 OD1 ASP A 26 2.208 -4.987 11.482 1.00 0.00 O ATOM 65 OD2 ASP A 26 3.241 -4.575 9.556 1.00 0.00 O ATOM 0 H ASP A 26 0.420 -1.062 9.388 1.00 0.00 H new ATOM 0 HA ASP A 26 1.337 -2.272 11.901 1.00 0.00 H new ATOM 0 HB2 ASP A 26 0.290 -3.711 10.275 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.316 -3.108 8.990 1.00 0.00 H new ATOM 70 N LEU A 27 3.618 -1.242 11.822 1.00 0.00 N ATOM 71 CA LEU A 27 4.980 -0.726 11.862 1.00 0.00 C ATOM 72 C LEU A 27 6.055 -1.811 11.698 1.00 0.00 C ATOM 73 O LEU A 27 7.241 -1.490 11.720 1.00 0.00 O ATOM 74 CB LEU A 27 5.190 0.136 13.121 1.00 0.00 C ATOM 75 CG LEU A 27 4.765 -0.478 14.468 1.00 0.00 C ATOM 76 CD1 LEU A 27 5.471 -1.800 14.783 1.00 0.00 C ATOM 77 CD2 LEU A 27 5.071 0.528 15.583 1.00 0.00 C ATOM 0 H LEU A 27 3.203 -1.352 12.747 1.00 0.00 H new ATOM 0 HA LEU A 27 5.106 -0.086 10.989 1.00 0.00 H new ATOM 0 HB2 LEU A 27 6.248 0.391 13.184 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.644 1.070 12.987 1.00 0.00 H new ATOM 0 HG LEU A 27 3.699 -0.696 14.401 1.00 0.00 H new ATOM 0 HD11 LEU A 27 5.125 -2.177 15.745 1.00 0.00 H new ATOM 0 HD12 LEU A 27 5.243 -2.529 14.005 1.00 0.00 H new ATOM 0 HD13 LEU A 27 6.548 -1.637 14.823 1.00 0.00 H new ATOM 0 HD21 LEU A 27 4.775 0.107 16.544 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.139 0.744 15.595 1.00 0.00 H new ATOM 0 HD23 LEU A 27 4.516 1.449 15.404 1.00 0.00 H new ATOM 89 N LEU A 28 5.668 -3.082 11.522 1.00 0.00 N ATOM 90 CA LEU A 28 6.609 -4.165 11.268 1.00 0.00 C ATOM 91 C LEU A 28 7.046 -4.103 9.804 1.00 0.00 C ATOM 92 O LEU A 28 8.237 -4.017 9.510 1.00 0.00 O ATOM 93 CB LEU A 28 5.977 -5.524 11.604 1.00 0.00 C ATOM 94 CG LEU A 28 5.433 -5.628 13.039 1.00 0.00 C ATOM 95 CD1 LEU A 28 4.779 -7.001 13.231 1.00 0.00 C ATOM 96 CD2 LEU A 28 6.535 -5.442 14.090 1.00 0.00 C ATOM 0 H LEU A 28 4.693 -3.381 11.553 1.00 0.00 H new ATOM 0 HA LEU A 28 7.484 -4.051 11.908 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.164 -5.717 10.904 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.721 -6.306 11.452 1.00 0.00 H new ATOM 0 HG LEU A 28 4.704 -4.830 13.177 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.391 -7.081 14.247 1.00 0.00 H new ATOM 0 HD12 LEU A 28 3.961 -7.117 12.520 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.519 -7.783 13.063 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.104 -5.524 15.088 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.296 -6.212 13.960 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.990 -4.459 13.970 1.00 0.00 H new ATOM 108 N VAL A 29 6.065 -4.130 8.895 1.00 0.00 N ATOM 109 CA VAL A 29 6.255 -4.040 7.454 1.00 0.00 C ATOM 110 C VAL A 29 6.226 -2.573 6.997 1.00 0.00 C ATOM 111 O VAL A 29 6.698 -2.273 5.902 1.00 0.00 O ATOM 112 CB VAL A 29 5.188 -4.911 6.762 1.00 0.00 C ATOM 113 CG1 VAL A 29 5.218 -4.797 5.231 1.00 0.00 C ATOM 114 CG2 VAL A 29 5.369 -6.386 7.145 1.00 0.00 C ATOM 0 H VAL A 29 5.084 -4.218 9.158 1.00 0.00 H new ATOM 0 HA VAL A 29 7.236 -4.422 7.171 1.00 0.00 H new ATOM 0 HB VAL A 29 4.225 -4.537 7.109 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.443 -5.434 4.803 1.00 0.00 H new ATOM 0 HG12 VAL A 29 5.039 -3.762 4.940 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.193 -5.114 4.862 1.00 0.00 H new ATOM 0 HG21 VAL A 29 4.608 -6.987 6.648 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.358 -6.724 6.835 1.00 0.00 H new ATOM 0 HG23 VAL A 29 5.270 -6.496 8.225 1.00 0.00 H new ATOM 124 N ARG A 30 5.691 -1.664 7.829 1.00 0.00 N ATOM 125 CA ARG A 30 5.598 -0.230 7.575 1.00 0.00 C ATOM 126 C ARG A 30 4.655 0.043 6.405 1.00 0.00 C ATOM 127 O ARG A 30 5.053 0.606 5.388 1.00 0.00 O ATOM 128 CB ARG A 30 6.987 0.413 7.420 1.00 0.00 C ATOM 129 CG ARG A 30 7.746 0.399 8.756 1.00 0.00 C ATOM 130 CD ARG A 30 9.195 -0.067 8.603 1.00 0.00 C ATOM 131 NE ARG A 30 9.260 -1.503 8.289 1.00 0.00 N ATOM 132 CZ ARG A 30 9.701 -2.065 7.151 1.00 0.00 C ATOM 133 NH1 ARG A 30 10.097 -1.330 6.103 1.00 0.00 N ATOM 134 NH2 ARG A 30 9.739 -3.400 7.067 1.00 0.00 N ATOM 0 H ARG A 30 5.297 -1.927 8.733 1.00 0.00 H new ATOM 0 HA ARG A 30 5.159 0.256 8.446 1.00 0.00 H new ATOM 0 HB2 ARG A 30 7.560 -0.126 6.665 1.00 0.00 H new ATOM 0 HB3 ARG A 30 6.881 1.439 7.068 1.00 0.00 H new ATOM 0 HG2 ARG A 30 7.734 1.400 9.188 1.00 0.00 H new ATOM 0 HG3 ARG A 30 7.229 -0.257 9.457 1.00 0.00 H new ATOM 0 HD2 ARG A 30 9.682 0.504 7.812 1.00 0.00 H new ATOM 0 HD3 ARG A 30 9.743 0.132 9.524 1.00 0.00 H new ATOM 0 HE ARG A 30 8.935 -2.142 9.015 1.00 0.00 H new ATOM 0 HH11 ARG A 30 10.069 -0.312 6.155 1.00 0.00 H new ATOM 0 HH12 ARG A 30 10.426 -1.789 5.254 1.00 0.00 H new ATOM 0 HH21 ARG A 30 9.437 -3.970 7.857 1.00 0.00 H new ATOM 0 HH22 ARG A 30 10.070 -3.848 6.213 1.00 0.00 H new ATOM 148 N HIS A 31 3.393 -0.366 6.574 1.00 0.00 N ATOM 149 CA HIS A 31 2.310 -0.116 5.634 1.00 0.00 C ATOM 150 C HIS A 31 0.972 -0.045 6.369 1.00 0.00 C ATOM 151 O HIS A 31 0.883 -0.385 7.548 1.00 0.00 O ATOM 152 CB HIS A 31 2.287 -1.182 4.532 1.00 0.00 C ATOM 153 CG HIS A 31 1.900 -2.566 4.995 1.00 0.00 C ATOM 154 ND1 HIS A 31 1.213 -3.451 4.179 1.00 0.00 N ATOM 155 CD2 HIS A 31 2.092 -3.242 6.176 1.00 0.00 C ATOM 156 CE1 HIS A 31 1.045 -4.588 4.874 1.00 0.00 C ATOM 157 NE2 HIS A 31 1.562 -4.526 6.102 1.00 0.00 N ATOM 0 H HIS A 31 3.095 -0.895 7.394 1.00 0.00 H new ATOM 0 HA HIS A 31 2.482 0.848 5.155 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.590 -0.866 3.756 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.275 -1.231 4.073 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.587 -2.832 7.044 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.544 -5.460 4.480 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.567 -5.251 6.819 1.00 0.00 H new ATOM 165 N TRP A 32 -0.069 0.377 5.646 1.00 0.00 N ATOM 166 CA TRP A 32 -1.442 0.387 6.125 1.00 0.00 C ATOM 167 C TRP A 32 -2.086 -0.968 5.846 1.00 0.00 C ATOM 168 O TRP A 32 -2.176 -1.384 4.691 1.00 0.00 O ATOM 169 CB TRP A 32 -2.223 1.514 5.443 1.00 0.00 C ATOM 170 CG TRP A 32 -1.833 2.890 5.883 1.00 0.00 C ATOM 171 CD1 TRP A 32 -1.048 3.752 5.199 1.00 0.00 C ATOM 172 CD2 TRP A 32 -2.173 3.565 7.129 1.00 0.00 C ATOM 173 NE1 TRP A 32 -0.877 4.910 5.929 1.00 0.00 N ATOM 174 CE2 TRP A 32 -1.548 4.846 7.134 1.00 0.00 C ATOM 175 CE3 TRP A 32 -2.937 3.218 8.263 1.00 0.00 C ATOM 176 CZ2 TRP A 32 -1.674 5.736 8.210 1.00 0.00 C ATOM 177 CZ3 TRP A 32 -3.075 4.106 9.346 1.00 0.00 C ATOM 178 CH2 TRP A 32 -2.445 5.361 9.323 1.00 0.00 C ATOM 0 H TRP A 32 0.028 0.727 4.693 1.00 0.00 H new ATOM 0 HA TRP A 32 -1.456 0.565 7.200 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -2.082 1.437 4.365 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -3.286 1.372 5.636 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -0.619 3.562 4.226 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -0.326 5.710 5.619 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -3.424 2.255 8.301 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -1.184 6.698 8.184 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -3.670 3.820 10.201 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -2.553 6.036 10.159 1.00 0.00 H new ATOM 189 N VAL A 33 -2.543 -1.641 6.907 1.00 0.00 N ATOM 190 CA VAL A 33 -3.272 -2.896 6.835 1.00 0.00 C ATOM 191 C VAL A 33 -4.754 -2.561 6.985 1.00 0.00 C ATOM 192 O VAL A 33 -5.209 -2.255 8.084 1.00 0.00 O ATOM 193 CB VAL A 33 -2.779 -3.854 7.934 1.00 0.00 C ATOM 194 CG1 VAL A 33 -3.584 -5.160 7.934 1.00 0.00 C ATOM 195 CG2 VAL A 33 -1.303 -4.196 7.711 1.00 0.00 C ATOM 0 H VAL A 33 -2.408 -1.312 7.863 1.00 0.00 H new ATOM 0 HA VAL A 33 -3.108 -3.404 5.885 1.00 0.00 H new ATOM 0 HB VAL A 33 -2.911 -3.350 8.892 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -3.213 -5.816 8.721 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.636 -4.939 8.112 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -3.476 -5.654 6.968 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -0.964 -4.874 8.494 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -1.183 -4.675 6.739 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -0.709 -3.282 7.741 1.00 0.00 H new