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 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=-0.29) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -17.515 -2.929 -0.938 1.00 0.00 N ATOM 2 CA GLU A 1 -16.061 -2.908 -0.663 1.00 0.00 C ATOM 3 C GLU A 1 -15.362 -3.986 -1.541 1.00 0.00 C ATOM 4 O GLU A 1 -15.589 -5.190 -1.382 1.00 0.00 O ATOM 5 CB GLU A 1 -15.813 -3.070 0.860 1.00 0.00 C ATOM 6 CG GLU A 1 -14.352 -2.821 1.295 1.00 0.00 C ATOM 7 CD GLU A 1 -14.152 -2.951 2.807 1.00 0.00 C ATOM 8 OE1 GLU A 1 -14.294 -1.938 3.527 1.00 0.00 O ATOM 9 OE2 GLU A 1 -13.852 -4.069 3.283 1.00 0.00 O ATOM 0 H1 GLU A 1 -17.989 -2.211 -0.354 1.00 0.00 H new ATOM 0 H2 GLU A 1 -17.681 -2.723 -1.944 1.00 0.00 H new ATOM 0 H3 GLU A 1 -17.898 -3.869 -0.709 1.00 0.00 H new ATOM 0 HA GLU A 1 -15.620 -1.950 -0.937 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -16.463 -2.380 1.398 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -16.102 -4.078 1.158 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -13.700 -3.530 0.785 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -14.048 -1.823 0.978 1.00 0.00 H new ATOM 17 N LEU A 2 -14.505 -3.513 -2.461 1.00 0.00 N ATOM 18 CA LEU A 2 -13.701 -4.368 -3.375 1.00 0.00 C ATOM 19 C LEU A 2 -12.345 -3.633 -3.561 1.00 0.00 C ATOM 20 O LEU A 2 -12.325 -2.513 -4.086 1.00 0.00 O ATOM 21 CB LEU A 2 -14.439 -4.549 -4.735 1.00 0.00 C ATOM 22 CG LEU A 2 -13.735 -5.452 -5.791 1.00 0.00 C ATOM 23 CD1 LEU A 2 -13.820 -6.950 -5.439 1.00 0.00 C ATOM 24 CD2 LEU A 2 -14.299 -5.195 -7.201 1.00 0.00 C ATOM 0 H LEU A 2 -14.343 -2.515 -2.599 1.00 0.00 H new ATOM 0 HA LEU A 2 -13.549 -5.368 -2.969 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -15.427 -4.964 -4.535 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -14.591 -3.563 -5.175 1.00 0.00 H new ATOM 0 HG LEU A 2 -12.680 -5.180 -5.780 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -13.314 -7.534 -6.208 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -13.341 -7.125 -4.476 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -14.866 -7.252 -5.384 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -13.790 -5.838 -7.919 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -15.367 -5.413 -7.211 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -14.139 -4.151 -7.472 1.00 0.00 H new ATOM 36 N LEU A 3 -11.224 -4.256 -3.141 1.00 0.00 N ATOM 37 CA LEU A 3 -9.897 -3.579 -3.138 1.00 0.00 C ATOM 38 C LEU A 3 -8.961 -4.090 -4.275 1.00 0.00 C ATOM 39 O LEU A 3 -9.069 -3.631 -5.416 1.00 0.00 O ATOM 40 CB LEU A 3 -9.303 -3.499 -1.682 1.00 0.00 C ATOM 41 CG LEU A 3 -9.430 -2.152 -0.916 1.00 0.00 C ATOM 42 CD1 LEU A 3 -8.817 -0.957 -1.680 1.00 0.00 C ATOM 43 CD2 LEU A 3 -10.869 -1.861 -0.454 1.00 0.00 C ATOM 0 H LEU A 3 -11.204 -5.218 -2.801 1.00 0.00 H new ATOM 0 HA LEU A 3 -10.021 -2.532 -3.415 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -9.784 -4.271 -1.082 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -8.244 -3.753 -1.739 1.00 0.00 H new ATOM 0 HG LEU A 3 -8.831 -2.278 -0.014 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -8.939 -0.048 -1.091 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -7.756 -1.140 -1.850 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -9.323 -0.839 -2.638 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -10.896 -0.908 0.075 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -11.527 -1.813 -1.322 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -11.205 -2.655 0.213 1.00 0.00 H new ATOM 55 N GLU A 4 -7.968 -4.931 -3.956 1.00 0.00 N ATOM 56 CA GLU A 4 -6.527 -4.644 -4.215 1.00 0.00 C ATOM 57 C GLU A 4 -6.031 -3.158 -4.356 1.00 0.00 C ATOM 58 O GLU A 4 -6.549 -2.358 -5.142 1.00 0.00 O ATOM 59 CB GLU A 4 -5.860 -5.631 -5.217 1.00 0.00 C ATOM 60 CG GLU A 4 -4.566 -6.267 -4.646 1.00 0.00 C ATOM 61 CD GLU A 4 -4.106 -7.533 -5.368 1.00 0.00 C ATOM 62 OE1 GLU A 4 -4.719 -8.603 -5.148 1.00 0.00 O ATOM 63 OE2 GLU A 4 -3.123 -7.474 -6.137 1.00 0.00 O ATOM 0 H GLU A 4 -8.128 -5.834 -3.510 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.133 -4.854 -3.221 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.568 -6.420 -5.472 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.625 -5.103 -6.141 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.765 -5.529 -4.689 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -4.727 -6.503 -3.594 1.00 0.00 H new ATOM 70 N LEU A 5 -5.017 -2.829 -3.543 1.00 0.00 N ATOM 71 CA LEU A 5 -4.617 -1.439 -3.213 1.00 0.00 C ATOM 72 C LEU A 5 -3.389 -1.052 -4.088 1.00 0.00 C ATOM 73 O LEU A 5 -2.301 -1.623 -3.948 1.00 0.00 O ATOM 74 CB LEU A 5 -4.350 -1.488 -1.679 1.00 0.00 C ATOM 75 CG LEU A 5 -4.090 -0.167 -0.912 1.00 0.00 C ATOM 76 CD1 LEU A 5 -5.308 0.781 -0.903 1.00 0.00 C ATOM 77 CD2 LEU A 5 -3.681 -0.502 0.538 1.00 0.00 C ATOM 0 H LEU A 5 -4.436 -3.530 -3.084 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.357 -0.668 -3.427 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -5.207 -1.974 -1.213 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.489 -2.136 -1.517 1.00 0.00 H new ATOM 0 HG LEU A 5 -3.290 0.359 -1.433 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -5.060 1.687 -0.350 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -5.573 1.042 -1.927 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -6.152 0.284 -0.425 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.496 0.422 1.086 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -4.484 -1.057 1.023 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.774 -1.107 0.530 1.00 0.00 H new ATOM 89 N ASP A 6 -3.605 -0.123 -5.035 1.00 0.00 N ATOM 90 CA ASP A 6 -2.705 0.070 -6.216 1.00 0.00 C ATOM 91 C ASP A 6 -1.555 1.119 -6.040 1.00 0.00 C ATOM 92 O ASP A 6 -0.446 0.889 -6.526 1.00 0.00 O ATOM 93 CB ASP A 6 -3.604 0.371 -7.456 1.00 0.00 C ATOM 94 CG ASP A 6 -3.137 -0.305 -8.750 1.00 0.00 C ATOM 95 OD1 ASP A 6 -3.542 -1.461 -9.000 1.00 0.00 O ATOM 96 OD2 ASP A 6 -2.369 0.313 -9.517 1.00 0.00 O ATOM 0 H ASP A 6 -4.399 0.518 -5.016 1.00 0.00 H new ATOM 0 HA ASP A 6 -2.146 -0.856 -6.351 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -4.623 0.050 -7.239 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -3.637 1.449 -7.614 1.00 0.00 H new ATOM 101 N LYS A 7 -1.846 2.246 -5.361 1.00 0.00 N ATOM 102 CA LYS A 7 -0.893 3.305 -4.911 1.00 0.00 C ATOM 103 C LYS A 7 0.661 3.070 -4.876 1.00 0.00 C ATOM 104 O LYS A 7 1.379 3.628 -5.708 1.00 0.00 O ATOM 105 CB LYS A 7 -1.481 3.893 -3.580 1.00 0.00 C ATOM 106 CG LYS A 7 -1.611 2.919 -2.374 1.00 0.00 C ATOM 107 CD LYS A 7 -2.273 3.508 -1.111 1.00 0.00 C ATOM 108 CE LYS A 7 -1.809 2.835 0.198 1.00 0.00 C ATOM 109 NZ LYS A 7 -0.447 3.250 0.595 1.00 0.00 N ATOM 0 H LYS A 7 -2.805 2.464 -5.091 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.858 4.010 -5.741 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.854 4.730 -3.273 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.470 4.298 -3.796 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -2.186 2.050 -2.692 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -0.616 2.563 -2.108 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.054 4.575 -1.059 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.355 3.409 -1.198 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.508 3.081 0.997 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -1.834 1.752 0.075 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -0.182 2.771 1.479 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 0.227 2.992 -0.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -0.426 4.280 0.740 1.00 0.00 H new ATOM 123 N TRP A 8 1.161 2.305 -3.884 1.00 0.00 N ATOM 124 CA TRP A 8 2.501 2.470 -3.242 1.00 0.00 C ATOM 125 C TRP A 8 3.138 3.905 -3.253 1.00 0.00 C ATOM 126 O TRP A 8 3.745 4.309 -4.250 1.00 0.00 O ATOM 127 CB TRP A 8 3.430 1.241 -3.467 1.00 0.00 C ATOM 128 CG TRP A 8 4.570 1.294 -4.494 1.00 0.00 C ATOM 129 CD1 TRP A 8 5.941 1.300 -4.156 1.00 0.00 C ATOM 130 CD2 TRP A 8 4.529 1.151 -5.870 1.00 0.00 C ATOM 131 NE1 TRP A 8 6.763 1.165 -5.288 1.00 0.00 N ATOM 132 CE2 TRP A 8 5.868 1.067 -6.339 1.00 0.00 C ATOM 133 CE3 TRP A 8 3.444 1.010 -6.773 1.00 0.00 C ATOM 134 CZ2 TRP A 8 6.125 0.831 -7.710 1.00 0.00 C ATOM 135 CZ3 TRP A 8 3.724 0.797 -8.124 1.00 0.00 C ATOM 136 CH2 TRP A 8 5.045 0.705 -8.584 1.00 0.00 C ATOM 0 H TRP A 8 0.633 1.527 -3.488 1.00 0.00 H new ATOM 0 HA TRP A 8 2.305 2.444 -2.170 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.878 0.998 -2.504 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.790 0.402 -3.742 1.00 0.00 H new ATOM 0 HD1 TRP A 8 6.314 1.397 -3.147 1.00 0.00 H new ATOM 0 HE1 TRP A 8 7.782 1.144 -5.326 1.00 0.00 H new ATOM 0 HE3 TRP A 8 2.424 1.066 -6.423 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 7.139 0.750 -8.073 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 2.909 0.702 -8.826 1.00 0.00 H new ATOM 0 HH2 TRP A 8 5.230 0.533 -9.634 1.00 0.00 H new ATOM 147 N ALA A 9 2.921 4.676 -2.166 1.00 0.00 N ATOM 148 CA ALA A 9 3.067 6.160 -2.170 1.00 0.00 C ATOM 149 C ALA A 9 4.500 6.738 -1.918 1.00 0.00 C ATOM 150 O ALA A 9 4.686 7.644 -1.096 1.00 0.00 O ATOM 151 CB ALA A 9 2.047 6.669 -1.123 1.00 0.00 C ATOM 0 H ALA A 9 2.641 4.296 -1.262 1.00 0.00 H new ATOM 0 HA ALA A 9 2.876 6.518 -3.182 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.094 7.757 -1.068 1.00 0.00 H new ATOM 0 HB2 ALA A 9 1.042 6.364 -1.416 1.00 0.00 H new ATOM 0 HB3 ALA A 9 2.285 6.245 -0.147 1.00 0.00 H new ATOM 157 N SER A 10 5.499 6.272 -2.689 1.00 0.00 N ATOM 158 CA SER A 10 6.877 6.823 -2.661 1.00 0.00 C ATOM 159 C SER A 10 7.068 7.771 -3.876 1.00 0.00 C ATOM 160 O SER A 10 6.949 7.343 -5.030 1.00 0.00 O ATOM 161 CB SER A 10 7.913 5.675 -2.699 1.00 0.00 C ATOM 162 OG SER A 10 7.786 4.816 -1.570 1.00 0.00 O ATOM 0 H SER A 10 5.380 5.504 -3.350 1.00 0.00 H new ATOM 0 HA SER A 10 7.028 7.384 -1.739 1.00 0.00 H new ATOM 0 HB2 SER A 10 7.782 5.096 -3.613 1.00 0.00 H new ATOM 0 HB3 SER A 10 8.919 6.093 -2.727 1.00 0.00 H new ATOM 0 HG SER A 10 8.454 4.101 -1.626 1.00 0.00 H new ATOM 168 N LEU A 11 7.442 9.041 -3.609 1.00 0.00 N ATOM 169 CA LEU A 11 8.057 9.926 -4.646 1.00 0.00 C ATOM 170 C LEU A 11 9.468 9.404 -5.038 1.00 0.00 C ATOM 171 O LEU A 11 10.172 8.852 -4.180 1.00 0.00 O ATOM 172 CB LEU A 11 8.048 11.431 -4.225 1.00 0.00 C ATOM 173 CG LEU A 11 9.044 12.037 -3.184 1.00 0.00 C ATOM 174 CD1 LEU A 11 8.959 11.400 -1.785 1.00 0.00 C ATOM 175 CD2 LEU A 11 10.512 12.132 -3.660 1.00 0.00 C ATOM 0 H LEU A 11 7.334 9.482 -2.696 1.00 0.00 H new ATOM 0 HA LEU A 11 7.438 9.881 -5.542 1.00 0.00 H new ATOM 0 HB2 LEU A 11 8.172 12.008 -5.142 1.00 0.00 H new ATOM 0 HB3 LEU A 11 7.046 11.640 -3.850 1.00 0.00 H new ATOM 0 HG LEU A 11 8.688 13.063 -3.094 1.00 0.00 H new ATOM 0 HD11 LEU A 11 9.682 11.877 -1.123 1.00 0.00 H new ATOM 0 HD12 LEU A 11 7.955 11.536 -1.384 1.00 0.00 H new ATOM 0 HD13 LEU A 11 9.180 10.335 -1.856 1.00 0.00 H new ATOM 0 HD21 LEU A 11 11.124 12.565 -2.868 1.00 0.00 H new ATOM 0 HD22 LEU A 11 10.882 11.135 -3.901 1.00 0.00 H new ATOM 0 HD23 LEU A 11 10.567 12.763 -4.547 1.00 0.00 H new ATOM 187 N TRP A 12 9.884 9.561 -6.313 1.00 0.00 N ATOM 188 CA TRP A 12 11.146 8.935 -6.792 1.00 0.00 C ATOM 189 C TRP A 12 12.386 9.846 -6.554 1.00 0.00 C ATOM 190 O TRP A 12 12.855 9.866 -5.411 1.00 0.00 O ATOM 191 CB TRP A 12 10.963 8.200 -8.163 1.00 0.00 C ATOM 192 CG TRP A 12 11.528 6.768 -8.104 1.00 0.00 C ATOM 193 CD1 TRP A 12 12.873 6.419 -8.339 1.00 0.00 C ATOM 194 CD2 TRP A 12 10.967 5.675 -7.451 1.00 0.00 C ATOM 195 NE1 TRP A 12 13.173 5.134 -7.846 1.00 0.00 N ATOM 196 CE2 TRP A 12 11.982 4.702 -7.283 1.00 0.00 C ATOM 197 CE3 TRP A 12 9.692 5.498 -6.844 1.00 0.00 C ATOM 198 CZ2 TRP A 12 11.737 3.548 -6.495 1.00 0.00 C ATOM 199 CZ3 TRP A 12 9.465 4.335 -6.105 1.00 0.00 C ATOM 200 CH2 TRP A 12 10.470 3.381 -5.927 1.00 0.00 C ATOM 0 H TRP A 12 9.382 10.101 -7.018 1.00 0.00 H new ATOM 0 HA TRP A 12 11.412 8.088 -6.160 1.00 0.00 H new ATOM 0 HB2 TRP A 12 9.905 8.166 -8.423 1.00 0.00 H new ATOM 0 HB3 TRP A 12 11.467 8.761 -8.950 1.00 0.00 H new ATOM 0 HD1 TRP A 12 13.587 7.059 -8.836 1.00 0.00 H new ATOM 0 HE1 TRP A 12 14.062 4.636 -7.893 1.00 0.00 H new ATOM 0 HE3 TRP A 12 8.919 6.245 -6.952 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 12.513 2.814 -6.337 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 8.494 4.170 -5.663 1.00 0.00 H new ATOM 0 HH2 TRP A 12 10.265 2.498 -5.340 1.00 0.00 H new ATOM 211 N ASN A 13 12.950 10.550 -7.558 1.00 0.00 N ATOM 212 CA ASN A 13 14.296 11.181 -7.409 1.00 0.00 C ATOM 213 C ASN A 13 14.405 12.504 -8.199 1.00 0.00 C ATOM 214 O ASN A 13 14.370 12.486 -9.451 1.00 0.00 O ATOM 215 CB ASN A 13 15.454 10.172 -7.677 1.00 0.00 C ATOM 216 CG ASN A 13 15.651 9.626 -9.111 1.00 0.00 C ATOM 217 OD1 ASN A 13 14.701 9.310 -9.827 1.00 0.00 O ATOM 218 ND2 ASN A 13 16.889 9.352 -9.489 1.00 0.00 N ATOM 219 OXT ASN A 13 14.661 13.552 -7.566 1.00 0.00 O ATOM 0 H ASN A 13 12.512 10.699 -8.467 1.00 0.00 H new ATOM 0 HA ASN A 13 14.413 11.466 -6.363 1.00 0.00 H new ATOM 0 HB2 ASN A 13 16.385 10.651 -7.376 1.00 0.00 H new ATOM 0 HB3 ASN A 13 15.307 9.318 -7.016 1.00 0.00 H new ATOM 0 HD21 ASN A 13 17.058 8.878 -10.376 1.00 0.00 H new ATOM 0 HD22 ASN A 13 17.674 9.615 -8.893 1.00 0.00 H new TER 226 ASN A 13