USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 110 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= -0.584 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -15.382 -6.816 -1.733 1.00 0.00 N ATOM 2 CA GLU A 1 -15.105 -5.500 -2.355 1.00 0.00 C ATOM 3 C GLU A 1 -14.148 -5.698 -3.557 1.00 0.00 C ATOM 4 O GLU A 1 -13.043 -6.236 -3.411 1.00 0.00 O ATOM 5 CB GLU A 1 -14.520 -4.487 -1.334 1.00 0.00 C ATOM 6 CG GLU A 1 -15.504 -4.024 -0.235 1.00 0.00 C ATOM 7 CD GLU A 1 -14.892 -2.987 0.709 1.00 0.00 C ATOM 8 OE1 GLU A 1 -14.990 -1.774 0.420 1.00 0.00 O ATOM 9 OE2 GLU A 1 -14.308 -3.380 1.744 1.00 0.00 O ATOM 0 H1 GLU A 1 -16.024 -6.690 -0.925 1.00 0.00 H new ATOM 0 H2 GLU A 1 -15.826 -7.444 -2.433 1.00 0.00 H new ATOM 0 H3 GLU A 1 -14.491 -7.239 -1.404 1.00 0.00 H new ATOM 0 HA GLU A 1 -16.046 -5.076 -2.706 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -13.651 -4.938 -0.855 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -14.167 -3.610 -1.877 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -16.393 -3.602 -0.704 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -15.829 -4.889 0.344 1.00 0.00 H new ATOM 17 N LEU A 2 -14.573 -5.221 -4.742 1.00 0.00 N ATOM 18 CA LEU A 2 -13.760 -5.283 -5.987 1.00 0.00 C ATOM 19 C LEU A 2 -12.739 -4.105 -6.016 1.00 0.00 C ATOM 20 O LEU A 2 -13.106 -2.942 -5.813 1.00 0.00 O ATOM 21 CB LEU A 2 -14.729 -5.289 -7.205 1.00 0.00 C ATOM 22 CG LEU A 2 -14.108 -5.506 -8.616 1.00 0.00 C ATOM 23 CD1 LEU A 2 -13.436 -6.887 -8.782 1.00 0.00 C ATOM 24 CD2 LEU A 2 -15.176 -5.315 -9.710 1.00 0.00 C ATOM 0 H LEU A 2 -15.485 -4.782 -4.871 1.00 0.00 H new ATOM 0 HA LEU A 2 -13.168 -6.197 -6.028 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -15.471 -6.070 -7.040 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -15.263 -4.339 -7.215 1.00 0.00 H new ATOM 0 HG LEU A 2 -13.325 -4.755 -8.722 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -13.024 -6.973 -9.787 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -12.634 -6.992 -8.051 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -14.175 -7.673 -8.625 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -14.725 -5.470 -10.690 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -15.981 -6.035 -9.563 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -15.579 -4.304 -9.652 1.00 0.00 H new ATOM 36 N LEU A 3 -11.458 -4.436 -6.270 1.00 0.00 N ATOM 37 CA LEU A 3 -10.315 -3.482 -6.163 1.00 0.00 C ATOM 38 C LEU A 3 -10.399 -2.198 -7.048 1.00 0.00 C ATOM 39 O LEU A 3 -11.065 -2.179 -8.088 1.00 0.00 O ATOM 40 CB LEU A 3 -8.970 -4.260 -6.336 1.00 0.00 C ATOM 41 CG LEU A 3 -8.678 -5.076 -7.636 1.00 0.00 C ATOM 42 CD1 LEU A 3 -8.514 -4.220 -8.909 1.00 0.00 C ATOM 43 CD2 LEU A 3 -7.416 -5.944 -7.450 1.00 0.00 C ATOM 0 H LEU A 3 -11.176 -5.373 -6.557 1.00 0.00 H new ATOM 0 HA LEU A 3 -10.370 -3.060 -5.159 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -8.164 -3.534 -6.226 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -8.891 -4.953 -5.499 1.00 0.00 H new ATOM 0 HG LEU A 3 -9.563 -5.694 -7.789 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -8.314 -4.870 -9.761 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -9.430 -3.657 -9.089 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -7.682 -3.528 -8.777 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -7.224 -6.507 -8.363 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -6.562 -5.302 -7.233 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -7.569 -6.636 -6.622 1.00 0.00 H new ATOM 55 N GLU A 4 -9.708 -1.127 -6.606 1.00 0.00 N ATOM 56 CA GLU A 4 -9.575 0.134 -7.384 1.00 0.00 C ATOM 57 C GLU A 4 -8.136 0.699 -7.208 1.00 0.00 C ATOM 58 O GLU A 4 -7.357 0.622 -8.164 1.00 0.00 O ATOM 59 CB GLU A 4 -10.733 1.125 -7.074 1.00 0.00 C ATOM 60 CG GLU A 4 -10.791 2.335 -8.033 1.00 0.00 C ATOM 61 CD GLU A 4 -11.954 3.281 -7.727 1.00 0.00 C ATOM 62 OE1 GLU A 4 -11.789 4.189 -6.882 1.00 0.00 O ATOM 63 OE2 GLU A 4 -13.038 3.125 -8.334 1.00 0.00 O ATOM 0 H GLU A 4 -9.227 -1.106 -5.707 1.00 0.00 H new ATOM 0 HA GLU A 4 -9.691 -0.061 -8.450 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -11.681 0.589 -7.123 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -10.624 1.488 -6.052 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -9.853 2.887 -7.970 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -10.881 1.976 -9.058 1.00 0.00 H new ATOM 70 N LEU A 5 -7.767 1.257 -6.027 1.00 0.00 N ATOM 71 CA LEU A 5 -6.421 1.865 -5.809 1.00 0.00 C ATOM 72 C LEU A 5 -5.317 0.769 -5.738 1.00 0.00 C ATOM 73 O LEU A 5 -5.453 -0.218 -5.004 1.00 0.00 O ATOM 74 CB LEU A 5 -6.258 2.805 -4.566 1.00 0.00 C ATOM 75 CG LEU A 5 -7.480 3.566 -3.971 1.00 0.00 C ATOM 76 CD1 LEU A 5 -8.257 2.684 -2.969 1.00 0.00 C ATOM 77 CD2 LEU A 5 -7.032 4.862 -3.264 1.00 0.00 C ATOM 0 H LEU A 5 -8.378 1.300 -5.211 1.00 0.00 H new ATOM 0 HA LEU A 5 -6.309 2.509 -6.682 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -5.835 2.202 -3.763 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -5.512 3.555 -4.828 1.00 0.00 H new ATOM 0 HG LEU A 5 -8.137 3.818 -4.804 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -9.104 3.244 -2.572 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -8.619 1.790 -3.476 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -7.597 2.395 -2.151 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -7.904 5.375 -2.857 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -6.345 4.616 -2.454 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -6.530 5.512 -3.980 1.00 0.00 H new ATOM 89 N ASP A 6 -4.211 0.995 -6.464 1.00 0.00 N ATOM 90 CA ASP A 6 -2.979 0.165 -6.348 1.00 0.00 C ATOM 91 C ASP A 6 -2.094 0.863 -5.268 1.00 0.00 C ATOM 92 O ASP A 6 -2.315 0.650 -4.071 1.00 0.00 O ATOM 93 CB ASP A 6 -2.336 -0.051 -7.754 1.00 0.00 C ATOM 94 CG ASP A 6 -3.182 -0.842 -8.764 1.00 0.00 C ATOM 95 OD1 ASP A 6 -3.977 -0.220 -9.504 1.00 0.00 O ATOM 96 OD2 ASP A 6 -3.054 -2.084 -8.823 1.00 0.00 O ATOM 0 H ASP A 6 -4.135 1.750 -7.146 1.00 0.00 H new ATOM 0 HA ASP A 6 -3.158 -0.856 -6.010 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -2.111 0.925 -8.183 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -1.385 -0.568 -7.622 1.00 0.00 H new ATOM 101 N LYS A 7 -1.182 1.764 -5.679 1.00 0.00 N ATOM 102 CA LYS A 7 -0.700 2.906 -4.854 1.00 0.00 C ATOM 103 C LYS A 7 0.158 2.549 -3.606 1.00 0.00 C ATOM 104 O LYS A 7 -0.249 2.718 -2.452 1.00 0.00 O ATOM 105 CB LYS A 7 -1.793 3.976 -4.561 1.00 0.00 C ATOM 106 CG LYS A 7 -2.403 4.628 -5.821 1.00 0.00 C ATOM 107 CD LYS A 7 -3.196 5.914 -5.540 1.00 0.00 C ATOM 108 CE LYS A 7 -3.807 6.531 -6.811 1.00 0.00 C ATOM 109 NZ LYS A 7 -4.498 7.796 -6.513 1.00 0.00 N ATOM 0 H LYS A 7 -0.750 1.726 -6.602 1.00 0.00 H new ATOM 0 HA LYS A 7 0.023 3.378 -5.519 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.593 3.512 -3.984 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.361 4.757 -3.936 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.602 4.854 -6.524 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.060 3.908 -6.308 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.993 5.695 -4.829 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.539 6.644 -5.068 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.021 6.708 -7.546 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.509 5.827 -7.258 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.899 8.187 -7.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.263 7.621 -5.830 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.821 8.474 -6.109 1.00 0.00 H new ATOM 123 N TRP A 8 1.414 2.178 -3.878 1.00 0.00 N ATOM 124 CA TRP A 8 2.581 2.774 -3.167 1.00 0.00 C ATOM 125 C TRP A 8 3.010 4.129 -3.853 1.00 0.00 C ATOM 126 O TRP A 8 3.280 5.109 -3.155 1.00 0.00 O ATOM 127 CB TRP A 8 3.716 1.704 -3.122 1.00 0.00 C ATOM 128 CG TRP A 8 4.666 1.736 -1.914 1.00 0.00 C ATOM 129 CD1 TRP A 8 4.652 0.790 -0.863 1.00 0.00 C ATOM 130 CD2 TRP A 8 5.791 2.516 -1.690 1.00 0.00 C ATOM 131 NE1 TRP A 8 5.740 0.956 0.011 1.00 0.00 N ATOM 132 CE2 TRP A 8 6.437 2.025 -0.521 1.00 0.00 C ATOM 133 CE3 TRP A 8 6.364 3.584 -2.426 1.00 0.00 C ATOM 134 CZ2 TRP A 8 7.660 2.594 -0.094 1.00 0.00 C ATOM 135 CZ3 TRP A 8 7.559 4.142 -1.973 1.00 0.00 C ATOM 136 CH2 TRP A 8 8.201 3.651 -0.826 1.00 0.00 C ATOM 0 H TRP A 8 1.661 1.476 -4.576 1.00 0.00 H new ATOM 0 HA TRP A 8 2.329 3.038 -2.140 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.252 0.718 -3.161 1.00 0.00 H new ATOM 0 HB3 TRP A 8 4.316 1.810 -4.026 1.00 0.00 H new ATOM 0 HD1 TRP A 8 3.894 0.029 -0.746 1.00 0.00 H new ATOM 0 HE1 TRP A 8 5.964 0.413 0.845 1.00 0.00 H new ATOM 0 HE3 TRP A 8 5.885 3.958 -3.319 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 8.165 2.217 0.783 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.998 4.967 -2.515 1.00 0.00 H new ATOM 0 HH2 TRP A 8 9.130 4.099 -0.505 1.00 0.00 H new ATOM 147 N ALA A 9 3.043 4.168 -5.208 1.00 0.00 N ATOM 148 CA ALA A 9 3.378 5.357 -6.032 1.00 0.00 C ATOM 149 C ALA A 9 2.106 6.037 -6.674 1.00 0.00 C ATOM 150 O ALA A 9 1.013 6.025 -6.100 1.00 0.00 O ATOM 151 CB ALA A 9 4.415 4.780 -7.036 1.00 0.00 C ATOM 0 H ALA A 9 2.831 3.347 -5.776 1.00 0.00 H new ATOM 0 HA ALA A 9 3.790 6.195 -5.469 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.746 5.569 -7.711 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.272 4.387 -6.489 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.955 3.978 -7.614 1.00 0.00 H new ATOM 157 N SER A 10 2.291 6.669 -7.855 1.00 0.00 N ATOM 158 CA SER A 10 1.236 7.259 -8.727 1.00 0.00 C ATOM 159 C SER A 10 0.700 8.696 -8.439 1.00 0.00 C ATOM 160 O SER A 10 0.484 9.414 -9.422 1.00 0.00 O ATOM 161 CB SER A 10 0.211 6.272 -9.331 1.00 0.00 C ATOM 162 OG SER A 10 -0.822 5.961 -8.420 1.00 0.00 O ATOM 0 H SER A 10 3.224 6.790 -8.250 1.00 0.00 H new ATOM 0 HA SER A 10 1.893 7.509 -9.560 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.220 6.704 -10.234 1.00 0.00 H new ATOM 0 HB3 SER A 10 0.721 5.356 -9.628 1.00 0.00 H new ATOM 0 HG SER A 10 -1.450 5.336 -8.839 1.00 0.00 H new ATOM 168 N LEU A 11 0.538 9.168 -7.179 1.00 0.00 N ATOM 169 CA LEU A 11 0.502 10.641 -6.890 1.00 0.00 C ATOM 170 C LEU A 11 1.963 11.076 -6.555 1.00 0.00 C ATOM 171 O LEU A 11 2.743 11.280 -7.490 1.00 0.00 O ATOM 172 CB LEU A 11 -0.647 11.039 -5.902 1.00 0.00 C ATOM 173 CG LEU A 11 -1.127 12.526 -5.874 1.00 0.00 C ATOM 174 CD1 LEU A 11 -0.098 13.528 -5.313 1.00 0.00 C ATOM 175 CD2 LEU A 11 -1.676 13.025 -7.228 1.00 0.00 C ATOM 0 H LEU A 11 0.432 8.574 -6.357 1.00 0.00 H new ATOM 0 HA LEU A 11 0.202 11.234 -7.754 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.512 10.416 -6.132 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -0.323 10.776 -4.895 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.954 12.497 -5.164 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.520 14.533 -5.333 1.00 0.00 H new ATOM 0 HD12 LEU A 11 0.149 13.259 -4.286 1.00 0.00 H new ATOM 0 HD13 LEU A 11 0.805 13.502 -5.923 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -1.990 14.064 -7.133 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -0.897 12.949 -7.987 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.529 12.414 -7.522 1.00 0.00 H new ATOM 187 N TRP A 12 2.356 11.162 -5.266 1.00 0.00 N ATOM 188 CA TRP A 12 3.775 11.358 -4.857 1.00 0.00 C ATOM 189 C TRP A 12 4.475 9.965 -4.879 1.00 0.00 C ATOM 190 O TRP A 12 4.080 9.045 -4.152 1.00 0.00 O ATOM 191 CB TRP A 12 3.806 12.075 -3.476 1.00 0.00 C ATOM 192 CG TRP A 12 5.186 12.293 -2.826 1.00 0.00 C ATOM 193 CD1 TRP A 12 5.900 11.303 -2.113 1.00 0.00 C ATOM 194 CD2 TRP A 12 5.932 13.456 -2.683 1.00 0.00 C ATOM 195 NE1 TRP A 12 7.078 11.810 -1.541 1.00 0.00 N ATOM 196 CE2 TRP A 12 7.073 13.149 -1.895 1.00 0.00 C ATOM 197 CE3 TRP A 12 5.700 14.789 -3.116 1.00 0.00 C ATOM 198 CZ2 TRP A 12 7.980 14.169 -1.526 1.00 0.00 C ATOM 199 CZ3 TRP A 12 6.615 15.777 -2.744 1.00 0.00 C ATOM 200 CH2 TRP A 12 7.735 15.474 -1.960 1.00 0.00 C ATOM 0 H TRP A 12 1.709 11.099 -4.480 1.00 0.00 H new ATOM 0 HA TRP A 12 4.327 12.003 -5.541 1.00 0.00 H new ATOM 0 HB2 TRP A 12 3.329 13.048 -3.590 1.00 0.00 H new ATOM 0 HB3 TRP A 12 3.193 11.499 -2.783 1.00 0.00 H new ATOM 0 HD1 TRP A 12 5.577 10.277 -2.019 1.00 0.00 H new ATOM 0 HE1 TRP A 12 7.776 11.308 -0.992 1.00 0.00 H new ATOM 0 HE3 TRP A 12 4.837 15.033 -3.718 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 8.845 13.944 -0.920 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 6.455 16.795 -3.068 1.00 0.00 H new ATOM 0 HH2 TRP A 12 8.421 16.262 -1.686 1.00 0.00 H new ATOM 211 N ASN A 13 5.503 9.841 -5.736 1.00 0.00 N ATOM 212 CA ASN A 13 6.192 8.555 -6.007 1.00 0.00 C ATOM 213 C ASN A 13 7.694 8.661 -5.665 1.00 0.00 C ATOM 214 O ASN A 13 8.414 9.495 -6.263 1.00 0.00 O ATOM 215 CB ASN A 13 5.901 8.049 -7.447 1.00 0.00 C ATOM 216 CG ASN A 13 6.333 8.913 -8.652 1.00 0.00 C ATOM 217 OD1 ASN A 13 7.462 8.814 -9.132 1.00 0.00 O ATOM 218 ND2 ASN A 13 5.406 9.634 -9.267 1.00 0.00 N ATOM 219 OXT ASN A 13 8.170 7.870 -4.819 1.00 0.00 O ATOM 0 H ASN A 13 5.884 10.626 -6.264 1.00 0.00 H new ATOM 0 HA ASN A 13 5.787 7.787 -5.348 1.00 0.00 H new ATOM 0 HB2 ASN A 13 6.377 7.075 -7.555 1.00 0.00 H new ATOM 0 HB3 ASN A 13 4.826 7.889 -7.527 1.00 0.00 H new ATOM 0 HD21 ASN A 13 5.627 10.110 -10.142 1.00 0.00 H new ATOM 0 HD22 ASN A 13 4.472 9.713 -8.865 1.00 0.00 H new TER 226 ASN A 13