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+ 160:sc= 1.86 (180deg=1.33) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0415 USER MOD Single : A 3 THR OG1 : rot -122:sc= 0.902 USER MOD Single : A 6 ASN : amide:sc= -0.264 X(o=-0.26,f=-0.035) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 14:sc=-0.00404 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -5.142 6.410 2.965 1.00 0.00 N ATOM 2 CA SER A 1 -5.661 5.280 2.150 1.00 0.00 C ATOM 3 C SER A 1 -4.614 4.182 2.001 1.00 0.00 C ATOM 4 O SER A 1 -3.525 4.266 2.567 1.00 0.00 O ATOM 5 CB SER A 1 -6.068 5.813 0.775 1.00 0.00 C ATOM 6 OG SER A 1 -6.915 6.943 0.897 1.00 0.00 O ATOM 0 H1 SER A 1 -5.709 7.262 2.778 1.00 0.00 H new ATOM 0 H2 SER A 1 -5.204 6.167 3.974 1.00 0.00 H new ATOM 0 H3 SER A 1 -4.150 6.592 2.713 1.00 0.00 H new ATOM 0 HA SER A 1 -6.524 4.845 2.653 1.00 0.00 H new ATOM 0 HB2 SER A 1 -5.177 6.082 0.207 1.00 0.00 H new ATOM 0 HB3 SER A 1 -6.579 5.030 0.215 1.00 0.00 H new ATOM 0 HG SER A 1 -7.160 7.266 0.005 1.00 0.00 H new ATOM 14 N TRP A 2 -4.959 3.151 1.240 1.00 0.00 N ATOM 15 CA TRP A 2 -4.059 2.027 1.018 1.00 0.00 C ATOM 16 C TRP A 2 -3.523 2.019 -0.408 1.00 0.00 C ATOM 17 O TRP A 2 -4.283 2.114 -1.371 1.00 0.00 O ATOM 18 CB TRP A 2 -4.788 0.718 1.306 1.00 0.00 C ATOM 19 CG TRP A 2 -4.899 0.440 2.768 1.00 0.00 C ATOM 20 CD1 TRP A 2 -6.035 0.362 3.519 1.00 0.00 C ATOM 21 CD2 TRP A 2 -3.811 0.224 3.657 1.00 0.00 C ATOM 22 NE1 TRP A 2 -5.711 0.094 4.829 1.00 0.00 N ATOM 23 CE2 TRP A 2 -4.346 0.006 4.937 1.00 0.00 C ATOM 24 CE3 TRP A 2 -2.431 0.190 3.484 1.00 0.00 C ATOM 25 CZ2 TRP A 2 -3.540 -0.242 6.045 1.00 0.00 C ATOM 26 CZ3 TRP A 2 -1.632 -0.053 4.576 1.00 0.00 C ATOM 27 CH2 TRP A 2 -2.185 -0.268 5.846 1.00 0.00 C ATOM 0 H TRP A 2 -5.858 3.070 0.765 1.00 0.00 H new ATOM 0 HA TRP A 2 -3.212 2.131 1.696 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -5.786 0.757 0.869 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -4.260 -0.103 0.822 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -7.039 0.491 3.142 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -6.376 -0.020 5.594 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -1.995 0.352 2.509 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -3.967 -0.407 7.023 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -0.559 -0.079 4.453 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -1.530 -0.458 6.684 1.00 0.00 H new ATOM 38 N THR A 3 -2.209 1.887 -0.531 1.00 0.00 N ATOM 39 CA THR A 3 -1.559 1.843 -1.832 1.00 0.00 C ATOM 40 C THR A 3 -0.792 0.536 -1.975 1.00 0.00 C ATOM 41 O THR A 3 -0.014 0.168 -1.095 1.00 0.00 O ATOM 42 CB THR A 3 -0.611 3.032 -1.999 1.00 0.00 C ATOM 43 OG1 THR A 3 0.125 2.921 -3.204 1.00 0.00 O ATOM 44 CG2 THR A 3 0.382 3.169 -0.865 1.00 0.00 C ATOM 0 H THR A 3 -1.570 1.808 0.260 1.00 0.00 H new ATOM 0 HA THR A 3 -2.321 1.901 -2.610 1.00 0.00 H new ATOM 0 HB THR A 3 -1.252 3.914 -2.008 1.00 0.00 H new ATOM 0 HG1 THR A 3 1.084 2.932 -3.004 1.00 0.00 H new ATOM 0 HG21 THR A 3 1.024 4.031 -1.046 1.00 0.00 H new ATOM 0 HG22 THR A 3 -0.155 3.306 0.074 1.00 0.00 H new ATOM 0 HG23 THR A 3 0.993 2.268 -0.805 1.00 0.00 H new ATOM 52 N TRP A 4 -1.018 -0.172 -3.073 1.00 0.00 N ATOM 53 CA TRP A 4 -0.349 -1.440 -3.298 1.00 0.00 C ATOM 54 C TRP A 4 0.957 -1.218 -4.056 1.00 0.00 C ATOM 55 O TRP A 4 0.978 -0.572 -5.103 1.00 0.00 O ATOM 56 CB TRP A 4 -1.311 -2.348 -4.068 1.00 0.00 C ATOM 57 CG TRP A 4 -0.687 -3.542 -4.710 1.00 0.00 C ATOM 58 CD1 TRP A 4 0.004 -3.570 -5.880 1.00 0.00 C ATOM 59 CD2 TRP A 4 -0.729 -4.887 -4.229 1.00 0.00 C ATOM 60 NE1 TRP A 4 0.396 -4.858 -6.164 1.00 0.00 N ATOM 61 CE2 TRP A 4 -0.043 -5.684 -5.161 1.00 0.00 C ATOM 62 CE3 TRP A 4 -1.281 -5.491 -3.098 1.00 0.00 C ATOM 63 CZ2 TRP A 4 0.102 -7.060 -4.996 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -1.135 -6.854 -2.933 1.00 0.00 C ATOM 65 CH2 TRP A 4 -0.449 -7.627 -3.879 1.00 0.00 C ATOM 0 H TRP A 4 -1.656 0.110 -3.817 1.00 0.00 H new ATOM 0 HA TRP A 4 -0.087 -1.916 -2.353 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -2.088 -2.689 -3.384 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -1.803 -1.756 -4.840 1.00 0.00 H new ATOM 0 HD1 TRP A 4 0.214 -2.708 -6.496 1.00 0.00 H new ATOM 0 HE1 TRP A 4 0.926 -5.150 -6.985 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.813 -4.903 -2.365 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 0.630 -7.658 -5.724 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -1.556 -7.332 -2.061 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -0.353 -8.691 -3.724 1.00 0.00 H new ATOM 76 N GLU A 5 2.049 -1.746 -3.507 1.00 0.00 N ATOM 77 CA GLU A 5 3.363 -1.590 -4.124 1.00 0.00 C ATOM 78 C GLU A 5 4.221 -2.845 -3.983 1.00 0.00 C ATOM 79 O GLU A 5 4.220 -3.498 -2.938 1.00 0.00 O ATOM 80 CB GLU A 5 4.094 -0.395 -3.510 1.00 0.00 C ATOM 81 CG GLU A 5 3.772 0.927 -4.188 1.00 0.00 C ATOM 82 CD GLU A 5 3.917 2.113 -3.255 1.00 0.00 C ATOM 83 OE1 GLU A 5 2.956 2.902 -3.144 1.00 0.00 O ATOM 84 OE2 GLU A 5 4.992 2.252 -2.634 1.00 0.00 O1- ATOM 0 H GLU A 5 2.050 -2.283 -2.640 1.00 0.00 H new ATOM 0 HA GLU A 5 3.201 -1.419 -5.188 1.00 0.00 H new ATOM 0 HB2 GLU A 5 3.835 -0.325 -2.453 1.00 0.00 H new ATOM 0 HB3 GLU A 5 5.169 -0.570 -3.564 1.00 0.00 H new ATOM 0 HG2 GLU A 5 4.432 1.061 -5.045 1.00 0.00 H new ATOM 0 HG3 GLU A 5 2.753 0.895 -4.572 1.00 0.00 H new ATOM 91 N ASN A 6 4.976 -3.156 -5.032 1.00 0.00 N ATOM 92 CA ASN A 6 5.876 -4.308 -5.030 1.00 0.00 C ATOM 93 C ASN A 6 5.212 -5.557 -4.460 1.00 0.00 C ATOM 94 O ASN A 6 5.861 -6.361 -3.789 1.00 0.00 O ATOM 95 CB ASN A 6 7.141 -3.985 -4.233 1.00 0.00 C ATOM 96 CG ASN A 6 8.385 -4.592 -4.854 1.00 0.00 C ATOM 97 OD1 ASN A 6 9.140 -5.303 -4.190 1.00 0.00 O ATOM 98 ND2 ASN A 6 8.604 -4.314 -6.134 1.00 0.00 N ATOM 0 H ASN A 6 4.983 -2.623 -5.901 1.00 0.00 H new ATOM 0 HA ASN A 6 6.136 -4.517 -6.068 1.00 0.00 H new ATOM 0 HB2 ASN A 6 7.261 -2.904 -4.169 1.00 0.00 H new ATOM 0 HB3 ASN A 6 7.029 -4.354 -3.214 1.00 0.00 H new ATOM 0 HD21 ASN A 6 9.425 -4.695 -6.605 1.00 0.00 H new ATOM 0 HD22 ASN A 6 7.952 -3.720 -6.646 1.00 0.00 H new ATOM 105 N GLY A 7 3.927 -5.727 -4.737 1.00 0.00 N ATOM 106 CA GLY A 7 3.220 -6.894 -4.248 1.00 0.00 C ATOM 107 C GLY A 7 2.823 -6.792 -2.785 1.00 0.00 C ATOM 108 O GLY A 7 2.573 -7.810 -2.138 1.00 0.00 O ATOM 0 H GLY A 7 3.363 -5.081 -5.289 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.324 -7.045 -4.850 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.848 -7.774 -4.385 1.00 0.00 H new ATOM 112 N LYS A 8 2.769 -5.573 -2.252 1.00 0.00 N ATOM 113 CA LYS A 8 2.405 -5.379 -0.849 1.00 0.00 C ATOM 114 C LYS A 8 1.576 -4.109 -0.649 1.00 0.00 C ATOM 115 O LYS A 8 1.800 -3.097 -1.311 1.00 0.00 O ATOM 116 CB LYS A 8 3.664 -5.322 0.019 1.00 0.00 C ATOM 117 CG LYS A 8 3.690 -6.368 1.122 1.00 0.00 C ATOM 118 CD LYS A 8 2.783 -5.981 2.280 1.00 0.00 C ATOM 119 CE LYS A 8 1.982 -7.171 2.783 1.00 0.00 C ATOM 120 NZ LYS A 8 0.807 -6.747 3.592 1.00 0.00 N1+ ATOM 0 H LYS A 8 2.970 -4.713 -2.763 1.00 0.00 H new ATOM 0 HA LYS A 8 1.793 -6.229 -0.547 1.00 0.00 H new ATOM 0 HB2 LYS A 8 4.540 -5.454 -0.616 1.00 0.00 H new ATOM 0 HB3 LYS A 8 3.742 -4.331 0.467 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.376 -7.331 0.719 1.00 0.00 H new ATOM 0 HG3 LYS A 8 4.711 -6.491 1.484 1.00 0.00 H new ATOM 0 HD2 LYS A 8 3.384 -5.575 3.094 1.00 0.00 H new ATOM 0 HD3 LYS A 8 2.102 -5.191 1.962 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.643 -7.765 1.934 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.625 -7.813 3.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.287 -7.587 3.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 1.131 -6.201 4.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.180 -6.155 3.010 1.00 0.00 H new ATOM 134 N TRP A 9 0.623 -4.176 0.279 1.00 0.00 N ATOM 135 CA TRP A 9 -0.241 -3.039 0.586 1.00 0.00 C ATOM 136 C TRP A 9 0.440 -2.101 1.581 1.00 0.00 C ATOM 137 O TRP A 9 0.884 -2.529 2.646 1.00 0.00 O ATOM 138 CB TRP A 9 -1.569 -3.536 1.167 1.00 0.00 C ATOM 139 CG TRP A 9 -2.581 -3.899 0.135 1.00 0.00 C ATOM 140 CD1 TRP A 9 -2.978 -5.152 -0.168 1.00 0.00 C ATOM 141 CD2 TRP A 9 -3.333 -3.017 -0.711 1.00 0.00 C ATOM 142 NE1 TRP A 9 -3.920 -5.129 -1.166 1.00 0.00 N ATOM 143 CE2 TRP A 9 -4.157 -3.826 -1.517 1.00 0.00 C ATOM 144 CE3 TRP A 9 -3.388 -1.628 -0.872 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -5.024 -3.294 -2.467 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -4.251 -1.102 -1.816 1.00 0.00 C ATOM 147 CH2 TRP A 9 -5.058 -1.933 -2.603 1.00 0.00 C ATOM 0 H TRP A 9 0.430 -5.010 0.833 1.00 0.00 H new ATOM 0 HA TRP A 9 -0.433 -2.490 -0.336 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -1.377 -4.406 1.795 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -1.984 -2.762 1.813 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -2.607 -6.048 0.308 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -4.369 -5.947 -1.578 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -2.768 -0.979 -0.271 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -5.648 -3.933 -3.075 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -4.304 -0.031 -1.949 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -5.721 -1.491 -3.332 1.00 0.00 H new ATOM 158 N THR A 10 0.523 -0.821 1.228 1.00 0.00 N ATOM 159 CA THR A 10 1.154 0.172 2.093 1.00 0.00 C ATOM 160 C THR A 10 0.238 1.373 2.311 1.00 0.00 C ATOM 161 O THR A 10 -0.492 1.780 1.408 1.00 0.00 O ATOM 162 CB THR A 10 2.482 0.633 1.490 1.00 0.00 C ATOM 163 OG1 THR A 10 2.433 0.585 0.076 1.00 0.00 O ATOM 164 CG2 THR A 10 3.664 -0.201 1.937 1.00 0.00 C ATOM 0 H THR A 10 0.162 -0.447 0.350 1.00 0.00 H new ATOM 0 HA THR A 10 1.342 -0.296 3.059 1.00 0.00 H new ATOM 0 HB THR A 10 2.623 1.653 1.846 1.00 0.00 H new ATOM 0 HG1 THR A 10 1.504 0.478 -0.216 1.00 0.00 H new ATOM 0 HG21 THR A 10 4.574 0.179 1.473 1.00 0.00 H new ATOM 0 HG22 THR A 10 3.759 -0.145 3.021 1.00 0.00 H new ATOM 0 HG23 THR A 10 3.511 -1.238 1.639 1.00 0.00 H new ATOM 172 N TRP A 11 0.283 1.938 3.514 1.00 0.00 N ATOM 173 CA TRP A 11 -0.542 3.095 3.846 1.00 0.00 C ATOM 174 C TRP A 11 0.181 4.393 3.499 1.00 0.00 C ATOM 175 O TRP A 11 1.053 4.847 4.240 1.00 0.00 O ATOM 176 CB TRP A 11 -0.905 3.083 5.334 1.00 0.00 C ATOM 177 CG TRP A 11 -1.780 4.229 5.743 1.00 0.00 C ATOM 178 CD1 TRP A 11 -1.378 5.409 6.298 1.00 0.00 C ATOM 179 CD2 TRP A 11 -3.207 4.303 5.631 1.00 0.00 C ATOM 180 NE1 TRP A 11 -2.466 6.212 6.539 1.00 0.00 N ATOM 181 CE2 TRP A 11 -3.600 5.556 6.138 1.00 0.00 C ATOM 182 CE3 TRP A 11 -4.192 3.432 5.151 1.00 0.00 C ATOM 183 CZ2 TRP A 11 -4.932 5.959 6.179 1.00 0.00 C ATOM 184 CZ3 TRP A 11 -5.514 3.834 5.192 1.00 0.00 C ATOM 185 CH2 TRP A 11 -5.873 5.088 5.703 1.00 0.00 C ATOM 0 H TRP A 11 0.881 1.614 4.274 1.00 0.00 H new ATOM 0 HA TRP A 11 -1.457 3.038 3.257 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -1.412 2.147 5.569 1.00 0.00 H new ATOM 0 HB3 TRP A 11 0.011 3.107 5.924 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -0.354 5.673 6.516 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -2.435 7.145 6.950 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -3.924 2.463 4.756 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -5.212 6.925 6.573 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -6.283 3.170 4.824 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -6.915 5.373 5.721 1.00 0.00 H new ATOM 196 N LYS A 12 -0.186 4.985 2.367 1.00 0.00 N ATOM 197 CA LYS A 12 0.428 6.231 1.923 1.00 0.00 C ATOM 198 C LYS A 12 -0.213 6.722 0.629 1.00 0.00 C ATOM 199 O LYS A 12 0.112 6.245 -0.458 1.00 0.00 O ATOM 200 CB LYS A 12 1.933 6.038 1.719 1.00 0.00 C ATOM 201 CG LYS A 12 2.764 7.238 2.142 1.00 0.00 C ATOM 202 CD LYS A 12 4.252 6.930 2.094 1.00 0.00 C ATOM 203 CE LYS A 12 5.083 8.202 2.064 1.00 0.00 C ATOM 204 NZ LYS A 12 5.228 8.739 0.682 1.00 0.00 N1+ ATOM 0 H LYS A 12 -0.905 4.622 1.741 1.00 0.00 H new ATOM 0 HA LYS A 12 0.266 6.983 2.696 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.258 5.164 2.284 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.124 5.827 0.667 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.545 8.082 1.488 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.486 7.537 3.153 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.529 6.333 2.963 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.472 6.329 1.211 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.617 8.955 2.699 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.070 8.001 2.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.801 9.606 0.705 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 5.696 8.030 0.082 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.288 8.955 0.293 1.00 0.00 H new