USER MOD reduce.3.24.130724 H: found=0, std=0, add=108, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 107 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 Set 1.1: A 41 ASN : amide:sc= -2.1! C(o=-4.2!,f=-8!) USER MOD Set 1.2: A 44 GLN : amide:sc= -2.06! C(o=-4.2!,f=-8.8!) USER MOD Single : A 40 HIS : no HD1:sc= 0 X(o=0,f=-0.21) USER MOD Single : A 45 HIS : no HD1:sc= 0 X(o=0,f=-0.0093) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 41 N ARG A 36 2.205 12.334 -1.568 1.00 0.00 N ATOM 42 CA ARG A 36 2.245 11.040 -0.828 1.00 0.00 C ATOM 43 C ARG A 36 0.882 10.345 -0.891 1.00 0.00 C ATOM 44 O ARG A 36 0.789 9.136 -0.816 1.00 0.00 O ATOM 45 CB ARG A 36 2.591 11.414 0.614 1.00 0.00 C ATOM 46 CG ARG A 36 2.501 10.170 1.503 1.00 0.00 C ATOM 47 CD ARG A 36 3.204 8.994 0.819 1.00 0.00 C ATOM 48 NE ARG A 36 3.034 7.849 1.757 1.00 0.00 N ATOM 49 CZ ARG A 36 3.757 7.782 2.842 1.00 0.00 C ATOM 50 NH1 ARG A 36 5.034 8.048 2.792 1.00 0.00 N ATOM 51 NH2 ARG A 36 3.203 7.452 3.977 1.00 0.00 N ATOM 0 HA ARG A 36 2.971 10.348 -1.254 1.00 0.00 H new ATOM 0 HB2 ARG A 36 3.596 11.835 0.660 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.907 12.182 0.975 1.00 0.00 H new ATOM 0 HG2 ARG A 36 2.962 10.369 2.471 1.00 0.00 H new ATOM 0 HG3 ARG A 36 1.457 9.921 1.692 1.00 0.00 H new ATOM 0 HD2 ARG A 36 2.759 8.778 -0.153 1.00 0.00 H new ATOM 0 HD3 ARG A 36 4.258 9.210 0.646 1.00 0.00 H new ATOM 0 HE ARG A 36 2.353 7.118 1.552 1.00 0.00 H new ATOM 0 HH11 ARG A 36 5.466 8.308 1.906 1.00 0.00 H new ATOM 0 HH12 ARG A 36 5.599 7.996 3.639 1.00 0.00 H new ATOM 0 HH21 ARG A 36 2.205 7.246 4.016 1.00 0.00 H new ATOM 0 HH22 ARG A 36 3.768 7.400 4.824 1.00 0.00 H new ATOM 65 N ILE A 37 -0.174 11.095 -1.037 1.00 0.00 N ATOM 66 CA ILE A 37 -1.521 10.464 -1.112 1.00 0.00 C ATOM 67 C ILE A 37 -1.509 9.372 -2.180 1.00 0.00 C ATOM 68 O ILE A 37 -2.320 8.467 -2.169 1.00 0.00 O ATOM 69 CB ILE A 37 -2.471 11.595 -1.506 1.00 0.00 C ATOM 70 CG1 ILE A 37 -2.377 12.725 -0.478 1.00 0.00 C ATOM 71 CG2 ILE A 37 -3.906 11.065 -1.549 1.00 0.00 C ATOM 72 CD1 ILE A 37 -2.459 12.139 0.934 1.00 0.00 C ATOM 0 H ILE A 37 -0.164 12.113 -1.107 1.00 0.00 H new ATOM 0 HA ILE A 37 -1.822 9.999 -0.173 1.00 0.00 H new ATOM 0 HB ILE A 37 -2.193 11.974 -2.489 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -1.441 13.268 -0.604 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -3.184 13.441 -0.634 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -4.583 11.871 -1.830 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -3.975 10.261 -2.282 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -4.183 10.684 -0.566 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -2.392 12.944 1.666 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -3.407 11.615 1.056 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -1.636 11.440 1.086 1.00 0.00 H new ATOM 84 N TRP A 38 -0.585 9.446 -3.097 1.00 0.00 N ATOM 85 CA TRP A 38 -0.510 8.407 -4.160 1.00 0.00 C ATOM 86 C TRP A 38 -0.007 7.093 -3.559 1.00 0.00 C ATOM 87 O TRP A 38 -0.450 6.023 -3.926 1.00 0.00 O ATOM 88 CB TRP A 38 0.489 8.950 -5.183 1.00 0.00 C ATOM 89 CG TRP A 38 0.564 8.014 -6.346 1.00 0.00 C ATOM 90 CD1 TRP A 38 1.611 7.203 -6.624 1.00 0.00 C ATOM 91 CD2 TRP A 38 -0.427 7.773 -7.387 1.00 0.00 C ATOM 92 NE1 TRP A 38 1.327 6.482 -7.769 1.00 0.00 N ATOM 93 CE2 TRP A 38 0.083 6.797 -8.277 1.00 0.00 C ATOM 94 CE3 TRP A 38 -1.705 8.302 -7.644 1.00 0.00 C ATOM 95 CZ2 TRP A 38 -0.650 6.362 -9.382 1.00 0.00 C ATOM 96 CZ3 TRP A 38 -2.445 7.865 -8.756 1.00 0.00 C ATOM 97 CH2 TRP A 38 -1.918 6.897 -9.623 1.00 0.00 C ATOM 0 H TRP A 38 0.120 10.180 -3.156 1.00 0.00 H new ATOM 0 HA TRP A 38 -1.479 8.205 -4.616 1.00 0.00 H new ATOM 0 HB2 TRP A 38 0.182 9.941 -5.518 1.00 0.00 H new ATOM 0 HB3 TRP A 38 1.472 9.059 -4.725 1.00 0.00 H new ATOM 0 HD1 TRP A 38 2.520 7.131 -6.046 1.00 0.00 H new ATOM 0 HE1 TRP A 38 1.960 5.800 -8.187 1.00 0.00 H new ATOM 0 HE3 TRP A 38 -2.120 9.048 -6.983 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 -0.240 5.616 -10.047 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 -3.425 8.277 -8.944 1.00 0.00 H new ATOM 0 HH2 TRP A 38 -2.492 6.565 -10.476 1.00 0.00 H new ATOM 108 N LEU A 39 0.907 7.166 -2.628 1.00 0.00 N ATOM 109 CA LEU A 39 1.424 5.919 -1.999 1.00 0.00 C ATOM 110 C LEU A 39 0.307 5.246 -1.200 1.00 0.00 C ATOM 111 O LEU A 39 0.267 4.040 -1.062 1.00 0.00 O ATOM 112 CB LEU A 39 2.548 6.379 -1.070 1.00 0.00 C ATOM 113 CG LEU A 39 3.589 7.161 -1.875 1.00 0.00 C ATOM 114 CD1 LEU A 39 4.819 7.418 -1.002 1.00 0.00 C ATOM 115 CD2 LEU A 39 3.996 6.349 -3.106 1.00 0.00 C ATOM 0 H LEU A 39 1.316 8.033 -2.278 1.00 0.00 H new ATOM 0 HA LEU A 39 1.779 5.195 -2.733 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.143 7.005 -0.274 1.00 0.00 H new ATOM 0 HB3 LEU A 39 3.015 5.518 -0.592 1.00 0.00 H new ATOM 0 HG LEU A 39 3.164 8.113 -2.193 1.00 0.00 H new ATOM 0 HD11 LEU A 39 5.561 7.975 -1.574 1.00 0.00 H new ATOM 0 HD12 LEU A 39 4.528 7.996 -0.125 1.00 0.00 H new ATOM 0 HD13 LEU A 39 5.245 6.466 -0.684 1.00 0.00 H new ATOM 0 HD21 LEU A 39 4.737 6.905 -3.680 1.00 0.00 H new ATOM 0 HD22 LEU A 39 4.422 5.397 -2.789 1.00 0.00 H new ATOM 0 HD23 LEU A 39 3.119 6.166 -3.727 1.00 0.00 H new ATOM 127 N HIS A 40 -0.604 6.021 -0.681 1.00 0.00 N ATOM 128 CA HIS A 40 -1.726 5.433 0.104 1.00 0.00 C ATOM 129 C HIS A 40 -2.587 4.557 -0.806 1.00 0.00 C ATOM 130 O HIS A 40 -3.125 3.549 -0.390 1.00 0.00 O ATOM 131 CB HIS A 40 -2.527 6.632 0.615 1.00 0.00 C ATOM 132 CG HIS A 40 -3.629 6.149 1.519 1.00 0.00 C ATOM 133 ND1 HIS A 40 -4.897 5.851 1.045 1.00 0.00 N ATOM 134 CD2 HIS A 40 -3.667 5.906 2.870 1.00 0.00 C ATOM 135 CE1 HIS A 40 -5.638 5.450 2.094 1.00 0.00 C ATOM 136 NE2 HIS A 40 -4.936 5.464 3.231 1.00 0.00 N ATOM 0 H HIS A 40 -0.620 7.037 -0.766 1.00 0.00 H new ATOM 0 HA HIS A 40 -1.379 4.804 0.923 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -1.873 7.317 1.155 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -2.947 7.187 -0.224 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -2.838 6.038 3.549 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -6.674 5.153 2.025 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -5.261 5.206 4.163 1.00 0.00 H new ATOM 144 N ASN A 41 -2.714 4.933 -2.048 1.00 0.00 N ATOM 145 CA ASN A 41 -3.531 4.123 -2.994 1.00 0.00 C ATOM 146 C ASN A 41 -2.922 2.727 -3.143 1.00 0.00 C ATOM 147 O ASN A 41 -3.616 1.754 -3.359 1.00 0.00 O ATOM 148 CB ASN A 41 -3.464 4.882 -4.319 1.00 0.00 C ATOM 149 CG ASN A 41 -4.457 4.272 -5.311 1.00 0.00 C ATOM 150 OD1 ASN A 41 -5.370 3.572 -4.921 1.00 0.00 O ATOM 151 ND2 ASN A 41 -4.317 4.510 -6.586 1.00 0.00 N ATOM 0 H ASN A 41 -2.287 5.768 -2.449 1.00 0.00 H new ATOM 0 HA ASN A 41 -4.558 3.990 -2.653 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -3.695 5.935 -4.159 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -2.454 4.836 -4.725 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -4.974 4.108 -7.255 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -3.551 5.098 -6.914 1.00 0.00 H new ATOM 158 N LEU A 42 -1.625 2.626 -3.023 1.00 0.00 N ATOM 159 CA LEU A 42 -0.966 1.295 -3.152 1.00 0.00 C ATOM 160 C LEU A 42 -1.524 0.330 -2.103 1.00 0.00 C ATOM 161 O LEU A 42 -1.657 -0.853 -2.342 1.00 0.00 O ATOM 162 CB LEU A 42 0.518 1.562 -2.898 1.00 0.00 C ATOM 163 CG LEU A 42 1.040 2.568 -3.925 1.00 0.00 C ATOM 164 CD1 LEU A 42 2.554 2.723 -3.763 1.00 0.00 C ATOM 165 CD2 LEU A 42 0.728 2.065 -5.336 1.00 0.00 C ATOM 0 H LEU A 42 -0.995 3.407 -2.841 1.00 0.00 H new ATOM 0 HA LEU A 42 -1.137 0.840 -4.128 1.00 0.00 H new ATOM 0 HB2 LEU A 42 0.661 1.949 -1.889 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.082 0.632 -2.965 1.00 0.00 H new ATOM 0 HG LEU A 42 0.556 3.532 -3.767 1.00 0.00 H new ATOM 0 HD11 LEU A 42 2.927 3.440 -4.495 1.00 0.00 H new ATOM 0 HD12 LEU A 42 2.778 3.081 -2.758 1.00 0.00 H new ATOM 0 HD13 LEU A 42 3.037 1.759 -3.921 1.00 0.00 H new ATOM 0 HD21 LEU A 42 1.100 2.782 -6.068 1.00 0.00 H new ATOM 0 HD22 LEU A 42 1.212 1.101 -5.494 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -0.350 1.954 -5.452 1.00 0.00 H new ATOM 177 N GLY A 43 -1.854 0.828 -0.943 1.00 0.00 N ATOM 178 CA GLY A 43 -2.404 -0.059 0.119 1.00 0.00 C ATOM 179 C GLY A 43 -3.630 -0.796 -0.420 1.00 0.00 C ATOM 180 O GLY A 43 -3.880 -1.937 -0.086 1.00 0.00 O ATOM 0 H GLY A 43 -1.766 1.811 -0.685 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -1.647 -0.775 0.438 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -2.676 0.530 0.995 1.00 0.00 H new ATOM 184 N GLN A 44 -4.395 -0.151 -1.257 1.00 0.00 N ATOM 185 CA GLN A 44 -5.605 -0.813 -1.823 1.00 0.00 C ATOM 186 C GLN A 44 -5.197 -2.037 -2.647 1.00 0.00 C ATOM 187 O GLN A 44 -5.921 -3.010 -2.730 1.00 0.00 O ATOM 188 CB GLN A 44 -6.256 0.244 -2.715 1.00 0.00 C ATOM 189 CG GLN A 44 -6.750 1.405 -1.849 1.00 0.00 C ATOM 190 CD GLN A 44 -7.379 2.477 -2.742 1.00 0.00 C ATOM 191 OE1 GLN A 44 -7.185 2.474 -3.941 1.00 0.00 O ATOM 192 NE2 GLN A 44 -8.129 3.399 -2.204 1.00 0.00 N ATOM 0 H GLN A 44 -4.235 0.805 -1.574 1.00 0.00 H new ATOM 0 HA GLN A 44 -6.286 -1.164 -1.048 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -5.539 0.605 -3.452 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -7.088 -0.192 -3.267 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -7.480 1.046 -1.124 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -5.921 1.829 -1.283 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -8.291 3.401 -1.197 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -8.553 4.118 -2.790 1.00 0.00 H new ATOM 201 N HIS A 45 -4.040 -2.001 -3.252 1.00 0.00 N ATOM 202 CA HIS A 45 -3.590 -3.167 -4.061 1.00 0.00 C ATOM 203 C HIS A 45 -3.511 -4.409 -3.172 1.00 0.00 C ATOM 204 O HIS A 45 -3.874 -5.497 -3.572 1.00 0.00 O ATOM 205 CB HIS A 45 -2.202 -2.787 -4.577 1.00 0.00 C ATOM 206 CG HIS A 45 -1.717 -3.846 -5.529 1.00 0.00 C ATOM 207 ND1 HIS A 45 -2.313 -4.060 -6.761 1.00 0.00 N ATOM 208 CD2 HIS A 45 -0.696 -4.759 -5.441 1.00 0.00 C ATOM 209 CE1 HIS A 45 -1.652 -5.067 -7.360 1.00 0.00 C ATOM 210 NE2 HIS A 45 -0.657 -5.530 -6.599 1.00 0.00 N ATOM 0 H HIS A 45 -3.389 -1.216 -3.220 1.00 0.00 H new ATOM 0 HA HIS A 45 -4.273 -3.395 -4.879 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -2.241 -1.820 -5.079 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -1.507 -2.685 -3.743 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -0.025 -4.863 -4.601 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -1.896 -5.454 -8.338 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -0.008 -6.286 -6.819 1.00 0.00 H new ATOM 218 N ILE A 46 -3.050 -4.248 -1.963 1.00 0.00 N ATOM 219 CA ILE A 46 -2.958 -5.415 -1.040 1.00 0.00 C ATOM 220 C ILE A 46 -4.356 -5.980 -0.789 1.00 0.00 C ATOM 221 O ILE A 46 -4.549 -7.175 -0.683 1.00 0.00 O ATOM 222 CB ILE A 46 -2.364 -4.853 0.251 1.00 0.00 C ATOM 223 CG1 ILE A 46 -0.982 -4.260 -0.038 1.00 0.00 C ATOM 224 CG2 ILE A 46 -2.232 -5.975 1.282 1.00 0.00 C ATOM 225 CD1 ILE A 46 -0.454 -3.563 1.218 1.00 0.00 C ATOM 0 H ILE A 46 -2.733 -3.360 -1.574 1.00 0.00 H new ATOM 0 HA ILE A 46 -2.349 -6.224 -1.444 1.00 0.00 H new ATOM 0 HB ILE A 46 -3.018 -4.074 0.643 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -0.294 -5.047 -0.347 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -1.044 -3.550 -0.862 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -1.808 -5.575 2.203 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -3.216 -6.397 1.488 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -1.578 -6.754 0.890 1.00 0.00 H new ATOM 0 HD11 ILE A 46 0.530 -3.141 1.013 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -1.139 -2.765 1.506 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -0.377 -4.286 2.030 1.00 0.00 H new ATOM 237 N TYR A 47 -5.331 -5.122 -0.699 1.00 0.00 N ATOM 238 CA TYR A 47 -6.725 -5.591 -0.463 1.00 0.00 C ATOM 239 C TYR A 47 -7.255 -6.300 -1.711 1.00 0.00 C ATOM 240 O TYR A 47 -8.085 -7.184 -1.634 1.00 0.00 O ATOM 241 CB TYR A 47 -7.527 -4.316 -0.187 1.00 0.00 C ATOM 242 CG TYR A 47 -7.065 -3.675 1.105 1.00 0.00 C ATOM 243 CD1 TYR A 47 -6.152 -4.334 1.940 1.00 0.00 C ATOM 244 CD2 TYR A 47 -7.555 -2.413 1.467 1.00 0.00 C ATOM 245 CE1 TYR A 47 -5.732 -3.734 3.132 1.00 0.00 C ATOM 246 CE2 TYR A 47 -7.134 -1.814 2.661 1.00 0.00 C ATOM 247 CZ TYR A 47 -6.223 -2.473 3.492 1.00 0.00 C ATOM 248 OH TYR A 47 -5.809 -1.881 4.668 1.00 0.00 O ATOM 0 H TYR A 47 -5.223 -4.111 -0.779 1.00 0.00 H new ATOM 0 HA TYR A 47 -6.793 -6.301 0.361 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -7.405 -3.615 -1.013 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -8.589 -4.553 -0.124 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -5.772 -5.306 1.663 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -8.257 -1.902 0.825 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -5.029 -4.243 3.775 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -7.513 -0.842 2.940 1.00 0.00 H new ATOM 0 HH TYR A 47 -6.244 -1.008 4.766 1.00 0.00 H new