USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=5 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+ 143:sc= 0.129 (180deg=0.000911) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0814 USER MOD Single : A 3 THR OG1 : rot 74:sc= 0.563 USER MOD Single : A 6 ASN : amide:sc= -0.318 X(o=-0.32,f=-0.079) USER MOD Single : A 8 LYS NZ :NH3+ -118:sc= -0.106 (180deg=-0.627) USER MOD Single : A 10 THR OG1 : rot 180:sc= -0.724 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 7.710 3.144 3.462 1.00 0.00 N ATOM 2 CA SER A 1 6.502 2.625 4.155 1.00 0.00 C ATOM 3 C SER A 1 5.538 1.974 3.169 1.00 0.00 C ATOM 4 O SER A 1 5.871 1.772 2.001 1.00 0.00 O ATOM 5 CB SER A 1 5.816 3.787 4.875 1.00 0.00 C ATOM 6 OG SER A 1 6.749 4.546 5.625 1.00 0.00 O ATOM 0 H1 SER A 1 8.008 4.037 3.905 1.00 0.00 H new ATOM 0 H2 SER A 1 8.479 2.448 3.536 1.00 0.00 H new ATOM 0 H3 SER A 1 7.490 3.311 2.459 1.00 0.00 H new ATOM 0 HA SER A 1 6.802 1.862 4.873 1.00 0.00 H new ATOM 0 HB2 SER A 1 5.322 4.430 4.146 1.00 0.00 H new ATOM 0 HB3 SER A 1 5.041 3.402 5.537 1.00 0.00 H new ATOM 0 HG SER A 1 6.285 5.283 6.074 1.00 0.00 H new ATOM 14 N TRP A 2 4.342 1.646 3.648 1.00 0.00 N ATOM 15 CA TRP A 2 3.329 1.017 2.809 1.00 0.00 C ATOM 16 C TRP A 2 2.193 1.989 2.511 1.00 0.00 C ATOM 17 O TRP A 2 1.910 2.885 3.306 1.00 0.00 O ATOM 18 CB TRP A 2 2.795 -0.247 3.488 1.00 0.00 C ATOM 19 CG TRP A 2 3.549 -1.474 3.078 1.00 0.00 C ATOM 20 CD1 TRP A 2 4.582 -2.065 3.747 1.00 0.00 C ATOM 21 CD2 TRP A 2 3.346 -2.246 1.890 1.00 0.00 C ATOM 22 NE1 TRP A 2 5.036 -3.156 3.044 1.00 0.00 N ATOM 23 CE2 TRP A 2 4.293 -3.287 1.900 1.00 0.00 C ATOM 24 CE3 TRP A 2 2.455 -2.159 0.818 1.00 0.00 C ATOM 25 CZ2 TRP A 2 4.374 -4.229 0.876 1.00 0.00 C ATOM 26 CZ3 TRP A 2 2.535 -3.089 -0.193 1.00 0.00 C ATOM 27 CH2 TRP A 2 3.489 -4.113 -0.162 1.00 0.00 C ATOM 0 H TRP A 2 4.051 1.806 4.613 1.00 0.00 H new ATOM 0 HA TRP A 2 3.788 0.737 1.861 1.00 0.00 H new ATOM 0 HB2 TRP A 2 2.857 -0.130 4.570 1.00 0.00 H new ATOM 0 HB3 TRP A 2 1.741 -0.372 3.241 1.00 0.00 H new ATOM 0 HD1 TRP A 2 4.984 -1.725 4.690 1.00 0.00 H new ATOM 0 HE1 TRP A 2 5.801 -3.768 3.328 1.00 0.00 H new ATOM 0 HE3 TRP A 2 1.714 -1.374 0.783 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 5.108 -5.021 0.900 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 1.850 -3.028 -1.025 1.00 0.00 H new ATOM 0 HH2 TRP A 2 3.528 -4.825 -0.973 1.00 0.00 H new ATOM 38 N THR A 3 1.545 1.816 1.359 1.00 0.00 N ATOM 39 CA THR A 3 0.444 2.698 0.977 1.00 0.00 C ATOM 40 C THR A 3 -0.865 1.928 0.871 1.00 0.00 C ATOM 41 O THR A 3 -0.985 0.992 0.084 1.00 0.00 O ATOM 42 CB THR A 3 0.754 3.383 -0.356 1.00 0.00 C ATOM 43 OG1 THR A 3 2.148 3.594 -0.498 1.00 0.00 O ATOM 44 CG2 THR A 3 0.068 4.722 -0.515 1.00 0.00 C ATOM 0 H THR A 3 1.760 1.083 0.683 1.00 0.00 H new ATOM 0 HA THR A 3 0.334 3.455 1.754 1.00 0.00 H new ATOM 0 HB THR A 3 0.376 2.707 -1.123 1.00 0.00 H new ATOM 0 HG1 THR A 3 2.589 2.742 -0.695 1.00 0.00 H new ATOM 0 HG21 THR A 3 0.330 5.153 -1.481 1.00 0.00 H new ATOM 0 HG22 THR A 3 -1.012 4.586 -0.460 1.00 0.00 H new ATOM 0 HG23 THR A 3 0.391 5.393 0.281 1.00 0.00 H new ATOM 52 N TRP A 4 -1.845 2.333 1.668 1.00 0.00 N ATOM 53 CA TRP A 4 -3.151 1.684 1.672 1.00 0.00 C ATOM 54 C TRP A 4 -4.118 2.432 0.758 1.00 0.00 C ATOM 55 O TRP A 4 -4.361 3.624 0.943 1.00 0.00 O ATOM 56 CB TRP A 4 -3.699 1.646 3.099 1.00 0.00 C ATOM 57 CG TRP A 4 -4.801 0.675 3.316 1.00 0.00 C ATOM 58 CD1 TRP A 4 -5.958 0.902 3.978 1.00 0.00 C ATOM 59 CD2 TRP A 4 -4.833 -0.676 2.894 1.00 0.00 C ATOM 60 NE1 TRP A 4 -6.734 -0.234 3.977 1.00 0.00 N ATOM 61 CE2 TRP A 4 -6.055 -1.222 3.312 1.00 0.00 C ATOM 62 CE3 TRP A 4 -3.940 -1.463 2.194 1.00 0.00 C ATOM 63 CZ2 TRP A 4 -6.404 -2.542 3.046 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -4.276 -2.776 1.926 1.00 0.00 C ATOM 65 CH2 TRP A 4 -5.503 -3.305 2.350 1.00 0.00 C ATOM 0 H TRP A 4 -1.760 3.111 2.323 1.00 0.00 H new ATOM 0 HA TRP A 4 -3.043 0.665 1.301 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -2.883 1.406 3.781 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -4.054 2.642 3.364 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -6.233 1.839 4.440 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -7.658 -0.326 4.399 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -2.995 -1.059 1.862 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -7.348 -2.950 3.375 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -3.584 -3.403 1.383 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -5.743 -4.333 2.124 1.00 0.00 H new ATOM 76 N GLU A 5 -4.662 1.732 -0.234 1.00 0.00 N ATOM 77 CA GLU A 5 -5.591 2.348 -1.175 1.00 0.00 C ATOM 78 C GLU A 5 -6.748 1.414 -1.525 1.00 0.00 C ATOM 79 O GLU A 5 -6.555 0.378 -2.160 1.00 0.00 O ATOM 80 CB GLU A 5 -4.853 2.758 -2.450 1.00 0.00 C ATOM 81 CG GLU A 5 -5.476 3.952 -3.156 1.00 0.00 C ATOM 82 CD GLU A 5 -4.526 4.609 -4.138 1.00 0.00 C ATOM 83 OE1 GLU A 5 -3.322 4.712 -3.821 1.00 0.00 O ATOM 84 OE2 GLU A 5 -4.986 5.020 -5.224 1.00 0.00 O1- ATOM 0 H GLU A 5 -4.477 0.744 -0.406 1.00 0.00 H new ATOM 0 HA GLU A 5 -6.009 3.232 -0.693 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -3.818 2.993 -2.201 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -4.832 1.911 -3.136 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -6.373 3.630 -3.684 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -5.790 4.686 -2.413 1.00 0.00 H new ATOM 91 N ASN A 6 -7.953 1.807 -1.123 1.00 0.00 N ATOM 92 CA ASN A 6 -9.160 1.033 -1.405 1.00 0.00 C ATOM 93 C ASN A 6 -8.984 -0.455 -1.096 1.00 0.00 C ATOM 94 O ASN A 6 -9.371 -1.312 -1.891 1.00 0.00 O ATOM 95 CB ASN A 6 -9.568 1.220 -2.868 1.00 0.00 C ATOM 96 CG ASN A 6 -10.630 2.288 -3.032 1.00 0.00 C ATOM 97 OD1 ASN A 6 -10.502 3.186 -3.864 1.00 0.00 O ATOM 98 ND2 ASN A 6 -11.687 2.195 -2.234 1.00 0.00 N ATOM 0 H ASN A 6 -8.121 2.664 -0.596 1.00 0.00 H new ATOM 0 HA ASN A 6 -9.947 1.407 -0.750 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -8.691 1.488 -3.457 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -9.941 0.275 -3.263 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -12.435 2.885 -2.296 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -11.751 1.433 -1.559 1.00 0.00 H new ATOM 105 N GLY A 7 -8.417 -0.762 0.066 1.00 0.00 N ATOM 106 CA GLY A 7 -8.230 -2.148 0.448 1.00 0.00 C ATOM 107 C GLY A 7 -7.010 -2.789 -0.190 1.00 0.00 C ATOM 108 O GLY A 7 -6.912 -4.015 -0.247 1.00 0.00 O ATOM 0 H GLY A 7 -8.085 -0.079 0.747 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.138 -2.209 1.532 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.117 -2.717 0.170 1.00 0.00 H new ATOM 112 N LYS A 8 -6.078 -1.972 -0.674 1.00 0.00 N ATOM 113 CA LYS A 8 -4.872 -2.498 -1.307 1.00 0.00 C ATOM 114 C LYS A 8 -3.620 -1.782 -0.808 1.00 0.00 C ATOM 115 O LYS A 8 -3.617 -0.567 -0.619 1.00 0.00 O ATOM 116 CB LYS A 8 -4.973 -2.366 -2.828 1.00 0.00 C ATOM 117 CG LYS A 8 -3.775 -2.937 -3.569 1.00 0.00 C ATOM 118 CD LYS A 8 -4.066 -4.324 -4.118 1.00 0.00 C ATOM 119 CE LYS A 8 -3.888 -5.395 -3.052 1.00 0.00 C ATOM 120 NZ LYS A 8 -2.471 -5.511 -2.609 1.00 0.00 N1+ ATOM 0 H LYS A 8 -6.133 -0.954 -0.641 1.00 0.00 H new ATOM 0 HA LYS A 8 -4.790 -3.551 -1.038 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.876 -2.872 -3.169 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.081 -1.313 -3.087 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.501 -2.271 -4.387 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.919 -2.984 -2.896 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -5.085 -4.358 -4.502 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.402 -4.531 -4.957 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.518 -5.161 -2.194 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.225 -6.355 -3.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.115 -6.463 -2.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.893 -4.802 -3.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.414 -5.350 -1.583 1.00 0.00 H new ATOM 134 N TRP A 9 -2.556 -2.550 -0.599 1.00 0.00 N ATOM 135 CA TRP A 9 -1.289 -2.007 -0.123 1.00 0.00 C ATOM 136 C TRP A 9 -0.327 -1.759 -1.279 1.00 0.00 C ATOM 137 O TRP A 9 -0.260 -2.544 -2.225 1.00 0.00 O ATOM 138 CB TRP A 9 -0.661 -2.980 0.862 1.00 0.00 C ATOM 139 CG TRP A 9 -1.079 -2.757 2.261 1.00 0.00 C ATOM 140 CD1 TRP A 9 -1.653 -3.663 3.065 1.00 0.00 C ATOM 141 CD2 TRP A 9 -0.941 -1.563 3.016 1.00 0.00 C ATOM 142 NE1 TRP A 9 -1.890 -3.119 4.306 1.00 0.00 N ATOM 143 CE2 TRP A 9 -1.457 -1.817 4.297 1.00 0.00 C ATOM 144 CE3 TRP A 9 -0.429 -0.307 2.727 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -1.470 -0.846 5.294 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -0.441 0.656 3.708 1.00 0.00 C ATOM 147 CH2 TRP A 9 -0.957 0.385 4.979 1.00 0.00 C ATOM 0 H TRP A 9 -2.547 -3.558 -0.753 1.00 0.00 H new ATOM 0 HA TRP A 9 -1.486 -1.054 0.367 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -0.922 -3.998 0.571 1.00 0.00 H new ATOM 0 HB3 TRP A 9 0.424 -2.899 0.798 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -1.895 -4.676 2.779 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -2.315 -3.601 5.098 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -0.028 -0.089 1.748 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -1.868 -1.054 6.276 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -0.045 1.638 3.493 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -0.951 1.163 5.729 1.00 0.00 H new ATOM 158 N THR A 10 0.425 -0.669 -1.189 1.00 0.00 N ATOM 159 CA THR A 10 1.395 -0.321 -2.218 1.00 0.00 C ATOM 160 C THR A 10 2.760 -0.060 -1.594 1.00 0.00 C ATOM 161 O THR A 10 2.896 0.780 -0.704 1.00 0.00 O ATOM 162 CB THR A 10 0.929 0.906 -3.005 1.00 0.00 C ATOM 163 OG1 THR A 10 -0.404 1.245 -2.668 1.00 0.00 O ATOM 164 CG2 THR A 10 0.987 0.704 -4.503 1.00 0.00 C ATOM 0 H THR A 10 0.381 -0.010 -0.412 1.00 0.00 H new ATOM 0 HA THR A 10 1.480 -1.161 -2.907 1.00 0.00 H new ATOM 0 HB THR A 10 1.617 1.706 -2.731 1.00 0.00 H new ATOM 0 HG1 THR A 10 -0.681 2.033 -3.181 1.00 0.00 H new ATOM 0 HG21 THR A 10 0.644 1.608 -5.006 1.00 0.00 H new ATOM 0 HG22 THR A 10 2.013 0.489 -4.802 1.00 0.00 H new ATOM 0 HG23 THR A 10 0.345 -0.132 -4.783 1.00 0.00 H new ATOM 172 N TRP A 11 3.768 -0.787 -2.059 1.00 0.00 N ATOM 173 CA TRP A 11 5.119 -0.635 -1.537 1.00 0.00 C ATOM 174 C TRP A 11 5.899 0.409 -2.329 1.00 0.00 C ATOM 175 O TRP A 11 5.634 0.635 -3.509 1.00 0.00 O ATOM 176 CB TRP A 11 5.856 -1.974 -1.569 1.00 0.00 C ATOM 177 CG TRP A 11 7.277 -1.880 -1.103 1.00 0.00 C ATOM 178 CD1 TRP A 11 8.398 -2.189 -1.818 1.00 0.00 C ATOM 179 CD2 TRP A 11 7.729 -1.439 0.181 1.00 0.00 C ATOM 180 NE1 TRP A 11 9.519 -1.973 -1.054 1.00 0.00 N ATOM 181 CE2 TRP A 11 9.134 -1.511 0.177 1.00 0.00 C ATOM 182 CE3 TRP A 11 7.080 -0.991 1.334 1.00 0.00 C ATOM 183 CZ2 TRP A 11 9.901 -1.151 1.283 1.00 0.00 C ATOM 184 CZ3 TRP A 11 7.841 -0.634 2.430 1.00 0.00 C ATOM 185 CH2 TRP A 11 9.239 -0.716 2.398 1.00 0.00 C ATOM 0 H TRP A 11 3.675 -1.487 -2.795 1.00 0.00 H new ATOM 0 HA TRP A 11 5.043 -0.295 -0.504 1.00 0.00 H new ATOM 0 HB2 TRP A 11 5.322 -2.690 -0.943 1.00 0.00 H new ATOM 0 HB3 TRP A 11 5.840 -2.366 -2.586 1.00 0.00 H new ATOM 0 HD1 TRP A 11 8.403 -2.550 -2.836 1.00 0.00 H new ATOM 0 HE1 TRP A 11 10.481 -2.131 -1.354 1.00 0.00 H new ATOM 0 HE3 TRP A 11 6.003 -0.925 1.368 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 10.979 -1.213 1.261 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 7.350 -0.286 3.327 1.00 0.00 H new ATOM 0 HH2 TRP A 11 9.806 -0.430 3.272 1.00 0.00 H new ATOM 196 N LYS A 12 6.866 1.039 -1.669 1.00 0.00 N ATOM 197 CA LYS A 12 7.690 2.057 -2.309 1.00 0.00 C ATOM 198 C LYS A 12 8.849 2.465 -1.405 1.00 0.00 C ATOM 199 O LYS A 12 10.008 2.447 -1.820 1.00 0.00 O ATOM 200 CB LYS A 12 6.843 3.283 -2.659 1.00 0.00 C ATOM 201 CG LYS A 12 6.311 3.268 -4.084 1.00 0.00 C ATOM 202 CD LYS A 12 4.793 3.358 -4.116 1.00 0.00 C ATOM 203 CE LYS A 12 4.312 4.270 -5.233 1.00 0.00 C ATOM 204 NZ LYS A 12 3.876 3.500 -6.431 1.00 0.00 N1+ ATOM 0 H LYS A 12 7.098 0.862 -0.692 1.00 0.00 H new ATOM 0 HA LYS A 12 8.100 1.634 -3.226 1.00 0.00 H new ATOM 0 HB2 LYS A 12 6.003 3.344 -1.967 1.00 0.00 H new ATOM 0 HB3 LYS A 12 7.442 4.182 -2.513 1.00 0.00 H new ATOM 0 HG2 LYS A 12 6.737 4.102 -4.641 1.00 0.00 H new ATOM 0 HG3 LYS A 12 6.632 2.354 -4.583 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.371 2.362 -4.251 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.429 3.731 -3.158 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.484 4.880 -4.872 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.113 4.954 -5.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 3.556 4.159 -7.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.673 2.937 -6.791 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.094 2.865 -6.170 1.00 0.00 H new HETATM 218 N NH2 A 13 8.537 2.947 -0.208 1.00 0.00 N TER 219 NH2 A 13