USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 104 hydrogens (2 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 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 115:sc= 1.39 USER MOD Single : A 3 THR OG1 : rot 66:sc= 0.303 USER MOD Single : A 6 ASN : amide:sc= 0.948 K(o=0.95,f=-0.12) USER MOD Single : A 8 LYS NZ :NH3+ -138:sc=-0.00436 (180deg=-0.713) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -4.958 7.757 1.946 1.00 0.00 N ATOM 2 CA SER A 1 -4.062 7.738 0.774 1.00 0.00 C ATOM 3 C SER A 1 -3.452 6.346 0.630 1.00 0.00 C ATOM 4 O SER A 1 -3.698 5.657 -0.365 1.00 0.00 O ATOM 5 CB SER A 1 -2.984 8.823 0.874 1.00 0.00 C ATOM 6 OG SER A 1 -2.063 8.675 -0.185 1.00 0.00 O ATOM 0 H1 SER A 1 -5.376 8.704 2.048 1.00 0.00 H new ATOM 0 H2 SER A 1 -5.715 7.056 1.815 1.00 0.00 H new ATOM 0 H3 SER A 1 -4.415 7.524 2.802 1.00 0.00 H new ATOM 0 HA SER A 1 -4.642 7.962 -0.121 1.00 0.00 H new ATOM 0 HB2 SER A 1 -3.443 9.811 0.834 1.00 0.00 H new ATOM 0 HB3 SER A 1 -2.468 8.750 1.831 1.00 0.00 H new ATOM 0 HG SER A 1 -2.119 9.453 -0.778 1.00 0.00 H new ATOM 14 N TRP A 2 -2.615 5.943 1.597 1.00 0.00 N ATOM 15 CA TRP A 2 -2.167 4.564 1.722 1.00 0.00 C ATOM 16 C TRP A 2 -3.358 3.591 1.652 1.00 0.00 C ATOM 17 O TRP A 2 -4.294 3.697 2.440 1.00 0.00 O ATOM 18 CB TRP A 2 -1.345 4.366 3.004 1.00 0.00 C ATOM 19 CG TRP A 2 0.005 5.026 3.090 1.00 0.00 C ATOM 20 CD1 TRP A 2 0.345 5.992 3.976 1.00 0.00 C ATOM 21 CD2 TRP A 2 1.251 4.657 2.414 1.00 0.00 C ATOM 22 NE1 TRP A 2 1.700 6.246 3.893 1.00 0.00 N ATOM 23 CE2 TRP A 2 2.322 5.396 3.004 1.00 0.00 C ATOM 24 CE3 TRP A 2 1.601 3.716 1.419 1.00 0.00 C ATOM 25 CZ2 TRP A 2 3.667 5.188 2.655 1.00 0.00 C ATOM 26 CZ3 TRP A 2 2.948 3.490 1.064 1.00 0.00 C ATOM 27 CH2 TRP A 2 3.979 4.218 1.687 1.00 0.00 C ATOM 0 H TRP A 2 -2.235 6.568 2.308 1.00 0.00 H new ATOM 0 HA TRP A 2 -1.513 4.340 0.879 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -1.944 4.722 3.842 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -1.202 3.295 3.146 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -0.340 6.489 4.647 1.00 0.00 H new ATOM 0 HE1 TRP A 2 2.181 6.972 4.424 1.00 0.00 H new ATOM 0 HE3 TRP A 2 0.822 3.159 0.920 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 4.450 5.765 3.124 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 3.189 2.755 0.311 1.00 0.00 H new ATOM 0 HH2 TRP A 2 5.009 4.031 1.421 1.00 0.00 H new ATOM 38 N THR A 3 -3.340 2.692 0.662 1.00 0.00 N ATOM 39 CA THR A 3 -4.392 1.715 0.341 1.00 0.00 C ATOM 40 C THR A 3 -3.818 0.302 0.431 1.00 0.00 C ATOM 41 O THR A 3 -2.663 0.096 0.063 1.00 0.00 O ATOM 42 CB THR A 3 -4.895 1.986 -1.086 1.00 0.00 C ATOM 43 OG1 THR A 3 -5.431 3.289 -1.146 1.00 0.00 O ATOM 44 CG2 THR A 3 -5.970 1.010 -1.584 1.00 0.00 C ATOM 0 H THR A 3 -2.546 2.621 0.025 1.00 0.00 H new ATOM 0 HA THR A 3 -5.218 1.806 1.046 1.00 0.00 H new ATOM 0 HB THR A 3 -4.027 1.857 -1.733 1.00 0.00 H new ATOM 0 HG1 THR A 3 -4.716 3.944 -1.003 1.00 0.00 H new ATOM 0 HG21 THR A 3 -6.264 1.279 -2.599 1.00 0.00 H new ATOM 0 HG22 THR A 3 -5.571 -0.004 -1.578 1.00 0.00 H new ATOM 0 HG23 THR A 3 -6.840 1.061 -0.929 1.00 0.00 H new ATOM 52 N TRP A 4 -4.607 -0.664 0.914 1.00 0.00 N ATOM 53 CA TRP A 4 -4.209 -2.068 1.037 1.00 0.00 C ATOM 54 C TRP A 4 -4.596 -2.886 -0.202 1.00 0.00 C ATOM 55 O TRP A 4 -5.783 -3.076 -0.489 1.00 0.00 O ATOM 56 CB TRP A 4 -4.832 -2.668 2.301 1.00 0.00 C ATOM 57 CG TRP A 4 -4.562 -4.133 2.486 1.00 0.00 C ATOM 58 CD1 TRP A 4 -5.323 -5.123 1.969 1.00 0.00 C ATOM 59 CD2 TRP A 4 -3.464 -4.795 3.185 1.00 0.00 C ATOM 60 NE1 TRP A 4 -4.781 -6.347 2.295 1.00 0.00 N ATOM 61 CE2 TRP A 4 -3.633 -6.205 3.043 1.00 0.00 C ATOM 62 CE3 TRP A 4 -2.345 -4.358 3.929 1.00 0.00 C ATOM 63 CZ2 TRP A 4 -2.742 -7.134 3.598 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -1.441 -5.283 4.489 1.00 0.00 C ATOM 65 CH2 TRP A 4 -1.637 -6.666 4.324 1.00 0.00 C ATOM 0 H TRP A 4 -5.558 -0.487 1.236 1.00 0.00 H new ATOM 0 HA TRP A 4 -3.122 -2.107 1.114 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -4.455 -2.128 3.170 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -5.910 -2.510 2.271 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -6.221 -4.977 1.388 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -5.179 -7.244 2.018 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -2.180 -3.300 4.071 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -2.904 -8.194 3.469 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -0.590 -4.927 5.050 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -0.938 -7.367 4.756 1.00 0.00 H new ATOM 76 N GLU A 5 -3.605 -3.483 -0.868 1.00 0.00 N ATOM 77 CA GLU A 5 -3.827 -4.420 -1.965 1.00 0.00 C ATOM 78 C GLU A 5 -2.877 -5.623 -1.840 1.00 0.00 C ATOM 79 O GLU A 5 -1.699 -5.459 -1.540 1.00 0.00 O ATOM 80 CB GLU A 5 -3.773 -3.735 -3.349 1.00 0.00 C ATOM 81 CG GLU A 5 -2.772 -2.583 -3.544 1.00 0.00 C ATOM 82 CD GLU A 5 -1.313 -2.993 -3.355 1.00 0.00 C ATOM 83 OE1 GLU A 5 -0.837 -3.807 -4.177 1.00 0.00 O ATOM 84 OE2 GLU A 5 -0.690 -2.470 -2.404 1.00 0.00 O ATOM 0 H GLU A 5 -2.619 -3.327 -0.657 1.00 0.00 H new ATOM 0 HA GLU A 5 -4.844 -4.803 -1.886 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -3.551 -4.500 -4.092 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -4.769 -3.354 -3.572 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -2.897 -2.172 -4.546 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -3.009 -1.785 -2.840 1.00 0.00 H new ATOM 91 N ASN A 6 -3.414 -6.837 -2.051 1.00 0.00 N ATOM 92 CA ASN A 6 -2.724 -8.138 -2.114 1.00 0.00 C ATOM 93 C ASN A 6 -1.482 -8.289 -1.190 1.00 0.00 C ATOM 94 O ASN A 6 -0.460 -8.840 -1.599 1.00 0.00 O ATOM 95 CB ASN A 6 -2.461 -8.467 -3.606 1.00 0.00 C ATOM 96 CG ASN A 6 -2.340 -9.957 -3.933 1.00 0.00 C ATOM 97 OD1 ASN A 6 -2.964 -10.455 -4.854 1.00 0.00 O ATOM 98 ND2 ASN A 6 -1.537 -10.706 -3.209 1.00 0.00 N ATOM 0 H ASN A 6 -4.419 -6.943 -2.193 1.00 0.00 H new ATOM 0 HA ASN A 6 -3.383 -8.893 -1.685 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -3.270 -8.045 -4.203 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -1.543 -7.968 -3.915 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -1.438 -11.699 -3.419 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -1.013 -10.294 -2.437 1.00 0.00 H new ATOM 105 N GLY A 7 -1.573 -7.858 0.076 1.00 0.00 N ATOM 106 CA GLY A 7 -0.512 -8.042 1.076 1.00 0.00 C ATOM 107 C GLY A 7 0.376 -6.820 1.346 1.00 0.00 C ATOM 108 O GLY A 7 1.265 -6.923 2.192 1.00 0.00 O ATOM 0 H GLY A 7 -2.391 -7.368 0.437 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.974 -8.345 2.015 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.125 -8.865 0.754 1.00 0.00 H new ATOM 112 N LYS A 8 0.160 -5.679 0.672 1.00 0.00 N ATOM 113 CA LYS A 8 0.988 -4.480 0.846 1.00 0.00 C ATOM 114 C LYS A 8 0.145 -3.200 0.919 1.00 0.00 C ATOM 115 O LYS A 8 -1.043 -3.201 0.593 1.00 0.00 O ATOM 116 CB LYS A 8 2.025 -4.420 -0.297 1.00 0.00 C ATOM 117 CG LYS A 8 3.357 -3.802 0.168 1.00 0.00 C ATOM 118 CD LYS A 8 4.478 -3.835 -0.880 1.00 0.00 C ATOM 119 CE LYS A 8 5.029 -5.246 -1.124 1.00 0.00 C ATOM 120 NZ LYS A 8 4.351 -5.925 -2.242 1.00 0.00 N ATOM 0 H LYS A 8 -0.592 -5.564 -0.007 1.00 0.00 H new ATOM 0 HA LYS A 8 1.509 -4.546 1.801 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.205 -5.426 -0.677 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.622 -3.834 -1.123 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.180 -2.767 0.459 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.696 -4.330 1.060 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.102 -3.430 -1.820 1.00 0.00 H new ATOM 0 HD3 LYS A 8 5.290 -3.185 -0.556 1.00 0.00 H new ATOM 0 HE2 LYS A 8 6.097 -5.186 -1.333 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.914 -5.840 -0.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 4.169 -6.917 -1.987 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.449 -5.448 -2.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 4.956 -5.891 -3.087 1.00 0.00 H new ATOM 134 N TRP A 9 0.794 -2.097 1.304 1.00 0.00 N ATOM 135 CA TRP A 9 0.258 -0.742 1.196 1.00 0.00 C ATOM 136 C TRP A 9 0.810 -0.093 -0.078 1.00 0.00 C ATOM 137 O TRP A 9 1.992 -0.251 -0.387 1.00 0.00 O ATOM 138 CB TRP A 9 0.625 0.117 2.422 1.00 0.00 C ATOM 139 CG TRP A 9 -0.028 -0.276 3.711 1.00 0.00 C ATOM 140 CD1 TRP A 9 0.555 -0.960 4.720 1.00 0.00 C ATOM 141 CD2 TRP A 9 -1.390 0.001 4.153 1.00 0.00 C ATOM 142 NE1 TRP A 9 -0.347 -1.110 5.759 1.00 0.00 N ATOM 143 CE2 TRP A 9 -1.570 -0.550 5.455 1.00 0.00 C ATOM 144 CE3 TRP A 9 -2.492 0.660 3.575 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -2.788 -0.450 6.151 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -3.716 0.767 4.258 1.00 0.00 C ATOM 147 CH2 TRP A 9 -3.866 0.220 5.545 1.00 0.00 C ATOM 0 H TRP A 9 1.730 -2.125 1.709 1.00 0.00 H new ATOM 0 HA TRP A 9 -0.829 -0.802 1.153 1.00 0.00 H new ATOM 0 HB2 TRP A 9 1.706 0.080 2.558 1.00 0.00 H new ATOM 0 HB3 TRP A 9 0.366 1.154 2.206 1.00 0.00 H new ATOM 0 HD1 TRP A 9 1.569 -1.332 4.716 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -0.134 -1.577 6.640 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -2.395 1.091 2.589 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -2.894 -0.881 7.136 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -4.548 1.273 3.791 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -4.807 0.314 6.067 1.00 0.00 H new ATOM 158 N THR A 10 -0.003 0.726 -0.750 1.00 0.00 N ATOM 159 CA THR A 10 0.396 1.600 -1.867 1.00 0.00 C ATOM 160 C THR A 10 -0.077 3.030 -1.602 1.00 0.00 C ATOM 161 O THR A 10 -1.112 3.219 -0.966 1.00 0.00 O ATOM 162 CB THR A 10 -0.139 1.073 -3.205 1.00 0.00 C ATOM 163 OG1 THR A 10 0.375 1.895 -4.224 1.00 0.00 O ATOM 164 CG2 THR A 10 -1.666 1.060 -3.328 1.00 0.00 C ATOM 0 H THR A 10 -0.995 0.805 -0.526 1.00 0.00 H new ATOM 0 HA THR A 10 1.484 1.602 -1.937 1.00 0.00 H new ATOM 0 HB THR A 10 0.180 0.034 -3.281 1.00 0.00 H new ATOM 0 HG1 THR A 10 0.050 1.580 -5.093 1.00 0.00 H new ATOM 0 HG21 THR A 10 -1.949 0.672 -4.307 1.00 0.00 H new ATOM 0 HG22 THR A 10 -2.088 0.424 -2.550 1.00 0.00 H new ATOM 0 HG23 THR A 10 -2.049 2.074 -3.215 1.00 0.00 H new ATOM 172 N TRP A 11 0.728 4.038 -1.956 1.00 0.00 N ATOM 173 CA TRP A 11 0.378 5.451 -1.776 1.00 0.00 C ATOM 174 C TRP A 11 -0.503 5.965 -2.922 1.00 0.00 C ATOM 175 O TRP A 11 -0.335 5.535 -4.065 1.00 0.00 O ATOM 176 CB TRP A 11 1.681 6.268 -1.667 1.00 0.00 C ATOM 177 CG TRP A 11 1.556 7.754 -1.511 1.00 0.00 C ATOM 178 CD1 TRP A 11 1.782 8.679 -2.475 1.00 0.00 C ATOM 179 CD2 TRP A 11 1.233 8.509 -0.308 1.00 0.00 C ATOM 180 NE1 TRP A 11 1.630 9.948 -1.944 1.00 0.00 N ATOM 181 CE2 TRP A 11 1.292 9.902 -0.608 1.00 0.00 C ATOM 182 CE3 TRP A 11 0.902 8.147 1.012 1.00 0.00 C ATOM 183 CZ2 TRP A 11 1.049 10.889 0.362 1.00 0.00 C ATOM 184 CZ3 TRP A 11 0.656 9.123 1.993 1.00 0.00 C ATOM 185 CH2 TRP A 11 0.727 10.492 1.672 1.00 0.00 C ATOM 0 H TRP A 11 1.646 3.895 -2.378 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.205 5.564 -0.862 1.00 0.00 H new ATOM 0 HB2 TRP A 11 2.247 5.887 -0.817 1.00 0.00 H new ATOM 0 HB3 TRP A 11 2.276 6.072 -2.559 1.00 0.00 H new ATOM 0 HD1 TRP A 11 2.041 8.460 -3.500 1.00 0.00 H new ATOM 0 HE1 TRP A 11 1.753 10.810 -2.475 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.836 7.102 1.275 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 1.109 11.936 0.105 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.411 8.821 3.000 1.00 0.00 H new ATOM 0 HH2 TRP A 11 0.534 11.236 2.431 1.00 0.00 H new ATOM 196 N LYS A 12 -1.376 6.948 -2.645 1.00 0.00 N ATOM 197 CA LYS A 12 -2.271 7.561 -3.644 1.00 0.00 C ATOM 198 C LYS A 12 -2.336 9.083 -3.498 1.00 0.00 C ATOM 199 O LYS A 12 -2.635 9.607 -2.427 1.00 0.00 O ATOM 200 CB LYS A 12 -3.690 6.970 -3.557 1.00 0.00 C ATOM 201 CG LYS A 12 -3.740 5.474 -3.906 1.00 0.00 C ATOM 202 CD LYS A 12 -5.188 5.020 -4.113 1.00 0.00 C ATOM 203 CE LYS A 12 -5.239 3.545 -4.513 1.00 0.00 C ATOM 204 NZ LYS A 12 -6.632 3.080 -4.611 1.00 0.00 N ATOM 0 H LYS A 12 -1.482 7.344 -1.711 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.849 7.331 -4.623 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.077 7.115 -2.548 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.348 7.517 -4.232 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.161 5.286 -4.810 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.281 4.892 -3.107 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.757 5.173 -3.196 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.658 5.628 -4.886 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -4.736 3.405 -5.470 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.701 2.945 -3.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.645 2.076 -4.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.102 3.195 -3.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -7.135 3.640 -5.329 1.00 0.00 H new HETATM 218 N NH2 A 13 -2.105 9.817 -4.577 1.00 0.00 N TER 221 NH2 A 13