USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 102 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 SER N :NH3+ 166:sc= 1.86 (180deg=1.44) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot -112:sc= 0.543 USER MOD Single : A 6 ASN : amide:sc= -0.0302 X(o=-0.03,f=-0.0098) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 -5.320 6.091 2.816 1.00 0.00 N ATOM 2 CA SER A 1 -5.646 5.078 1.778 1.00 0.00 C ATOM 3 C SER A 1 -4.584 3.988 1.718 1.00 0.00 C ATOM 4 O SER A 1 -3.562 4.062 2.400 1.00 0.00 O ATOM 5 CB SER A 1 -5.757 5.784 0.425 1.00 0.00 C ATOM 6 OG SER A 1 -6.701 5.138 -0.412 1.00 0.00 O ATOM 0 H1 SER A 1 -5.916 6.932 2.680 1.00 0.00 H new ATOM 0 H2 SER A 1 -5.497 5.691 3.759 1.00 0.00 H new ATOM 0 H3 SER A 1 -4.319 6.360 2.736 1.00 0.00 H new ATOM 0 HA SER A 1 -6.592 4.599 2.031 1.00 0.00 H new ATOM 0 HB2 SER A 1 -6.051 6.823 0.576 1.00 0.00 H new ATOM 0 HB3 SER A 1 -4.782 5.797 -0.063 1.00 0.00 H new ATOM 0 HG SER A 1 -6.754 5.609 -1.270 1.00 0.00 H new ATOM 14 N TRP A 2 -4.837 2.973 0.900 1.00 0.00 N ATOM 15 CA TRP A 2 -3.911 1.859 0.751 1.00 0.00 C ATOM 16 C TRP A 2 -3.225 1.889 -0.610 1.00 0.00 C ATOM 17 O TRP A 2 -3.880 2.008 -1.645 1.00 0.00 O ATOM 18 CB TRP A 2 -4.656 0.538 0.925 1.00 0.00 C ATOM 19 CG TRP A 2 -4.979 0.251 2.354 1.00 0.00 C ATOM 20 CD1 TRP A 2 -6.213 0.142 2.925 1.00 0.00 C ATOM 21 CD2 TRP A 2 -4.033 0.056 3.399 1.00 0.00 C ATOM 22 NE1 TRP A 2 -6.086 -0.124 4.269 1.00 0.00 N ATOM 23 CE2 TRP A 2 -4.752 -0.180 4.583 1.00 0.00 C ATOM 24 CE3 TRP A 2 -2.642 0.054 3.440 1.00 0.00 C ATOM 25 CZ2 TRP A 2 -4.119 -0.415 5.801 1.00 0.00 C ATOM 26 CZ3 TRP A 2 -2.013 -0.175 4.641 1.00 0.00 C ATOM 27 CH2 TRP A 2 -2.749 -0.408 5.812 1.00 0.00 C ATOM 0 H TRP A 2 -5.679 2.899 0.329 1.00 0.00 H new ATOM 0 HA TRP A 2 -3.144 1.951 1.520 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -5.579 0.565 0.345 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -4.050 -0.274 0.522 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -7.151 0.249 2.400 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -6.857 -0.258 4.924 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -2.066 0.229 2.543 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -4.686 -0.596 6.702 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -0.934 -0.175 4.683 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -2.226 -0.585 6.740 1.00 0.00 H new ATOM 38 N THR A 3 -1.905 1.766 -0.597 1.00 0.00 N ATOM 39 CA THR A 3 -1.123 1.761 -1.825 1.00 0.00 C ATOM 40 C THR A 3 -0.475 0.398 -2.016 1.00 0.00 C ATOM 41 O THR A 3 0.166 -0.126 -1.106 1.00 0.00 O ATOM 42 CB THR A 3 -0.053 2.852 -1.783 1.00 0.00 C ATOM 43 OG1 THR A 3 0.851 2.710 -2.865 1.00 0.00 O ATOM 44 CG2 THR A 3 0.757 2.847 -0.505 1.00 0.00 C ATOM 0 H THR A 3 -1.352 1.668 0.254 1.00 0.00 H new ATOM 0 HA THR A 3 -1.787 1.963 -2.666 1.00 0.00 H new ATOM 0 HB THR A 3 -0.598 3.794 -1.845 1.00 0.00 H new ATOM 0 HG1 THR A 3 1.733 2.453 -2.523 1.00 0.00 H new ATOM 0 HG21 THR A 3 1.498 3.646 -0.541 1.00 0.00 H new ATOM 0 HG22 THR A 3 0.095 3.004 0.346 1.00 0.00 H new ATOM 0 HG23 THR A 3 1.263 1.887 -0.399 1.00 0.00 H new ATOM 52 N TRP A 4 -0.650 -0.182 -3.195 1.00 0.00 N ATOM 53 CA TRP A 4 -0.089 -1.487 -3.484 1.00 0.00 C ATOM 54 C TRP A 4 1.169 -1.339 -4.335 1.00 0.00 C ATOM 55 O TRP A 4 1.157 -0.660 -5.362 1.00 0.00 O ATOM 56 CB TRP A 4 -1.163 -2.314 -4.194 1.00 0.00 C ATOM 57 CG TRP A 4 -0.669 -3.543 -4.878 1.00 0.00 C ATOM 58 CD1 TRP A 4 -0.226 -3.635 -6.160 1.00 0.00 C ATOM 59 CD2 TRP A 4 -0.597 -4.857 -4.325 1.00 0.00 C ATOM 60 NE1 TRP A 4 0.117 -4.936 -6.447 1.00 0.00 N ATOM 61 CE2 TRP A 4 -0.101 -5.705 -5.331 1.00 0.00 C ATOM 62 CE3 TRP A 4 -0.902 -5.397 -3.074 1.00 0.00 C ATOM 63 CZ2 TRP A 4 0.092 -7.068 -5.124 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -0.708 -6.747 -2.867 1.00 0.00 C ATOM 65 CH2 TRP A 4 -0.216 -7.571 -3.887 1.00 0.00 C ATOM 0 H TRP A 4 -1.176 0.233 -3.964 1.00 0.00 H new ATOM 0 HA TRP A 4 0.206 -1.997 -2.567 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -1.918 -2.603 -3.463 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -1.658 -1.681 -4.931 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -0.154 -2.808 -6.851 1.00 0.00 H new ATOM 0 HE1 TRP A 4 0.474 -5.273 -7.341 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.283 -4.769 -2.282 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 0.471 -7.706 -5.909 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -0.939 -7.175 -1.903 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -0.076 -8.625 -3.695 1.00 0.00 H new ATOM 76 N GLU A 5 2.261 -1.959 -3.892 1.00 0.00 N ATOM 77 CA GLU A 5 3.526 -1.867 -4.613 1.00 0.00 C ATOM 78 C GLU A 5 4.298 -3.184 -4.608 1.00 0.00 C ATOM 79 O GLU A 5 4.691 -3.684 -3.554 1.00 0.00 O ATOM 80 CB GLU A 5 4.392 -0.761 -4.011 1.00 0.00 C ATOM 81 CG GLU A 5 4.027 0.631 -4.500 1.00 0.00 C ATOM 82 CD GLU A 5 4.426 1.717 -3.520 1.00 0.00 C ATOM 83 OE1 GLU A 5 5.495 2.332 -3.718 1.00 0.00 O ATOM 84 OE2 GLU A 5 3.670 1.952 -2.554 1.00 0.00 O1- ATOM 0 H GLU A 5 2.295 -2.526 -3.044 1.00 0.00 H new ATOM 0 HA GLU A 5 3.287 -1.632 -5.650 1.00 0.00 H new ATOM 0 HB2 GLU A 5 4.302 -0.791 -2.925 1.00 0.00 H new ATOM 0 HB3 GLU A 5 5.437 -0.959 -4.250 1.00 0.00 H new ATOM 0 HG2 GLU A 5 4.514 0.815 -5.458 1.00 0.00 H new ATOM 0 HG3 GLU A 5 2.952 0.681 -4.674 1.00 0.00 H new ATOM 91 N ASN A 6 4.541 -3.717 -5.799 1.00 0.00 N ATOM 92 CA ASN A 6 5.303 -4.953 -5.961 1.00 0.00 C ATOM 93 C ASN A 6 4.876 -6.049 -4.984 1.00 0.00 C ATOM 94 O ASN A 6 5.711 -6.825 -4.518 1.00 0.00 O ATOM 95 CB ASN A 6 6.797 -4.670 -5.794 1.00 0.00 C ATOM 96 CG ASN A 6 7.661 -5.653 -6.559 1.00 0.00 C ATOM 97 OD1 ASN A 6 8.403 -6.436 -5.967 1.00 0.00 O ATOM 98 ND2 ASN A 6 7.568 -5.616 -7.883 1.00 0.00 N ATOM 0 H ASN A 6 4.218 -3.309 -6.676 1.00 0.00 H new ATOM 0 HA ASN A 6 5.097 -5.321 -6.966 1.00 0.00 H new ATOM 0 HB2 ASN A 6 7.013 -3.658 -6.137 1.00 0.00 H new ATOM 0 HB3 ASN A 6 7.055 -4.710 -4.736 1.00 0.00 H new ATOM 0 HD21 ASN A 6 8.125 -6.254 -8.451 1.00 0.00 H new ATOM 0 HD22 ASN A 6 6.939 -4.950 -8.332 1.00 0.00 H new ATOM 105 N GLY A 7 3.583 -6.135 -4.693 1.00 0.00 N ATOM 106 CA GLY A 7 3.110 -7.175 -3.794 1.00 0.00 C ATOM 107 C GLY A 7 2.983 -6.737 -2.345 1.00 0.00 C ATOM 108 O GLY A 7 2.979 -7.580 -1.448 1.00 0.00 O ATOM 0 H GLY A 7 2.861 -5.513 -5.057 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.138 -7.526 -4.142 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.793 -8.023 -3.847 1.00 0.00 H new ATOM 112 N LYS A 8 2.887 -5.434 -2.098 1.00 0.00 N ATOM 113 CA LYS A 8 2.771 -4.948 -0.724 1.00 0.00 C ATOM 114 C LYS A 8 1.817 -3.760 -0.600 1.00 0.00 C ATOM 115 O LYS A 8 1.911 -2.788 -1.349 1.00 0.00 O ATOM 116 CB LYS A 8 4.152 -4.565 -0.186 1.00 0.00 C ATOM 117 CG LYS A 8 4.739 -5.592 0.768 1.00 0.00 C ATOM 118 CD LYS A 8 4.515 -5.197 2.219 1.00 0.00 C ATOM 119 CE LYS A 8 4.169 -6.403 3.078 1.00 0.00 C ATOM 120 NZ LYS A 8 3.473 -6.009 4.334 1.00 0.00 N1+ ATOM 0 H LYS A 8 2.887 -4.707 -2.814 1.00 0.00 H new ATOM 0 HA LYS A 8 2.353 -5.761 -0.131 1.00 0.00 H new ATOM 0 HB2 LYS A 8 4.835 -4.429 -1.025 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.080 -3.605 0.326 1.00 0.00 H new ATOM 0 HG2 LYS A 8 4.285 -6.565 0.581 1.00 0.00 H new ATOM 0 HG3 LYS A 8 5.807 -5.697 0.579 1.00 0.00 H new ATOM 0 HD2 LYS A 8 5.412 -4.717 2.609 1.00 0.00 H new ATOM 0 HD3 LYS A 8 3.710 -4.464 2.278 1.00 0.00 H new ATOM 0 HE2 LYS A 8 3.535 -7.083 2.510 1.00 0.00 H new ATOM 0 HE3 LYS A 8 5.081 -6.947 3.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.255 -6.859 4.891 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 4.088 -5.380 4.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.590 -5.512 4.100 1.00 0.00 H new ATOM 134 N TRP A 9 0.912 -3.850 0.374 1.00 0.00 N ATOM 135 CA TRP A 9 -0.058 -2.788 0.640 1.00 0.00 C ATOM 136 C TRP A 9 0.482 -1.844 1.715 1.00 0.00 C ATOM 137 O TRP A 9 0.877 -2.285 2.794 1.00 0.00 O ATOM 138 CB TRP A 9 -1.384 -3.396 1.109 1.00 0.00 C ATOM 139 CG TRP A 9 -2.290 -3.810 -0.002 1.00 0.00 C ATOM 140 CD1 TRP A 9 -2.680 -5.076 -0.274 1.00 0.00 C ATOM 141 CD2 TRP A 9 -2.930 -2.969 -0.972 1.00 0.00 C ATOM 142 NE1 TRP A 9 -3.511 -5.096 -1.367 1.00 0.00 N ATOM 143 CE2 TRP A 9 -3.682 -3.812 -1.814 1.00 0.00 C ATOM 144 CE3 TRP A 9 -2.940 -1.592 -1.217 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -4.433 -3.324 -2.880 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -3.687 -1.110 -2.275 1.00 0.00 C ATOM 147 CH2 TRP A 9 -4.424 -1.973 -3.095 1.00 0.00 C ATOM 0 H TRP A 9 0.830 -4.654 0.996 1.00 0.00 H new ATOM 0 HA TRP A 9 -0.226 -2.226 -0.279 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -1.173 -4.264 1.734 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -1.903 -2.671 1.736 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -2.380 -5.948 0.289 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -3.932 -5.929 -1.778 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -2.374 -0.918 -0.591 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -5.002 -3.988 -3.514 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -3.703 -0.048 -2.473 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -4.997 -1.564 -3.914 1.00 0.00 H new ATOM 158 N THR A 10 0.505 -0.547 1.417 1.00 0.00 N ATOM 159 CA THR A 10 1.007 0.442 2.368 1.00 0.00 C ATOM 160 C THR A 10 0.004 1.575 2.572 1.00 0.00 C ATOM 161 O THR A 10 -0.703 1.964 1.645 1.00 0.00 O ATOM 162 CB THR A 10 2.342 1.011 1.884 1.00 0.00 C ATOM 163 OG1 THR A 10 2.978 0.110 0.996 1.00 0.00 O ATOM 164 CG2 THR A 10 3.310 1.306 3.010 1.00 0.00 C ATOM 0 H THR A 10 0.184 -0.158 0.530 1.00 0.00 H new ATOM 0 HA THR A 10 1.154 -0.059 3.325 1.00 0.00 H new ATOM 0 HB THR A 10 2.093 1.948 1.385 1.00 0.00 H new ATOM 0 HG1 THR A 10 3.829 0.492 0.696 1.00 0.00 H new ATOM 0 HG21 THR A 10 4.236 1.707 2.598 1.00 0.00 H new ATOM 0 HG22 THR A 10 2.868 2.037 3.688 1.00 0.00 H new ATOM 0 HG23 THR A 10 3.524 0.387 3.556 1.00 0.00 H new ATOM 172 N TRP A 11 -0.048 2.104 3.791 1.00 0.00 N ATOM 173 CA TRP A 11 -0.962 3.195 4.111 1.00 0.00 C ATOM 174 C TRP A 11 -0.266 4.545 3.973 1.00 0.00 C ATOM 175 O TRP A 11 0.556 4.918 4.810 1.00 0.00 O ATOM 176 CB TRP A 11 -1.510 3.034 5.531 1.00 0.00 C ATOM 177 CG TRP A 11 -2.518 4.080 5.901 1.00 0.00 C ATOM 178 CD1 TRP A 11 -2.290 5.219 6.618 1.00 0.00 C ATOM 179 CD2 TRP A 11 -3.913 4.082 5.574 1.00 0.00 C ATOM 180 NE1 TRP A 11 -3.458 5.929 6.757 1.00 0.00 N ATOM 181 CE2 TRP A 11 -4.468 5.253 6.125 1.00 0.00 C ATOM 182 CE3 TRP A 11 -4.748 3.209 4.868 1.00 0.00 C ATOM 183 CZ2 TRP A 11 -5.817 5.572 5.993 1.00 0.00 C ATOM 184 CZ3 TRP A 11 -6.087 3.528 4.738 1.00 0.00 C ATOM 185 CH2 TRP A 11 -6.610 4.700 5.297 1.00 0.00 C ATOM 0 H TRP A 11 0.531 1.795 4.572 1.00 0.00 H new ATOM 0 HA TRP A 11 -1.791 3.158 3.404 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -1.967 2.049 5.627 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -0.682 3.071 6.239 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -1.332 5.518 7.017 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -3.557 6.816 7.251 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -4.354 2.303 4.433 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -6.223 6.475 6.424 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -6.741 2.861 4.196 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -7.660 4.921 5.177 1.00 0.00 H new ATOM 196 N LYS A 12 -0.601 5.272 2.913 1.00 0.00 N ATOM 197 CA LYS A 12 -0.007 6.581 2.666 1.00 0.00 C ATOM 198 C LYS A 12 -0.625 7.236 1.435 1.00 0.00 C ATOM 199 O LYS A 12 -1.245 6.567 0.609 1.00 0.00 O ATOM 200 CB LYS A 12 1.506 6.451 2.484 1.00 0.00 C ATOM 201 CG LYS A 12 2.284 7.667 2.959 1.00 0.00 C ATOM 202 CD LYS A 12 3.682 7.703 2.364 1.00 0.00 C ATOM 203 CE LYS A 12 4.092 9.118 1.989 1.00 0.00 C ATOM 204 NZ LYS A 12 5.555 9.222 1.731 1.00 0.00 N1+ ATOM 0 H LYS A 12 -1.280 4.978 2.211 1.00 0.00 H new ATOM 0 HA LYS A 12 -0.209 7.213 3.531 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.854 5.573 3.027 1.00 0.00 H new ATOM 0 HB3 LYS A 12 1.723 6.281 1.430 1.00 0.00 H new ATOM 0 HG2 LYS A 12 1.747 8.574 2.683 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.351 7.655 4.047 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.394 7.295 3.081 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.719 7.066 1.480 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.543 9.432 1.101 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.815 9.801 2.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.794 10.202 1.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 6.079 8.947 2.586 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.815 8.589 0.948 1.00 0.00 H new HETATM 218 N NH2 A 13 -0.567 8.561 1.367 1.00 0.00 N TER 219 NH2 A 13