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+ 157:sc= 2.04 (180deg=1.31) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot -171:sc= 0.271! USER MOD Single : A 6 ASN : amide:sc= -0.674 X(o=-0.67,f=-0.67) 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 -4.965 6.389 3.062 1.00 0.00 N ATOM 2 CA SER A 1 -5.483 5.343 2.141 1.00 0.00 C ATOM 3 C SER A 1 -4.489 4.197 1.994 1.00 0.00 C ATOM 4 O SER A 1 -3.426 4.198 2.614 1.00 0.00 O ATOM 5 CB SER A 1 -5.757 5.983 0.779 1.00 0.00 C ATOM 6 OG SER A 1 -6.867 6.862 0.842 1.00 0.00 O ATOM 0 H1 SER A 1 -5.434 7.295 2.858 1.00 0.00 H new ATOM 0 H2 SER A 1 -5.160 6.113 4.046 1.00 0.00 H new ATOM 0 H3 SER A 1 -3.939 6.492 2.928 1.00 0.00 H new ATOM 0 HA SER A 1 -6.403 4.928 2.553 1.00 0.00 H new ATOM 0 HB2 SER A 1 -4.875 6.530 0.447 1.00 0.00 H new ATOM 0 HB3 SER A 1 -5.947 5.205 0.040 1.00 0.00 H new ATOM 0 HG SER A 1 -7.020 7.259 -0.041 1.00 0.00 H new ATOM 14 N TRP A 2 -4.848 3.217 1.173 1.00 0.00 N ATOM 15 CA TRP A 2 -3.997 2.057 0.944 1.00 0.00 C ATOM 16 C TRP A 2 -3.393 2.085 -0.455 1.00 0.00 C ATOM 17 O TRP A 2 -4.099 2.276 -1.445 1.00 0.00 O ATOM 18 CB TRP A 2 -4.802 0.775 1.141 1.00 0.00 C ATOM 19 CG TRP A 2 -5.066 0.487 2.582 1.00 0.00 C ATOM 20 CD1 TRP A 2 -6.274 0.442 3.216 1.00 0.00 C ATOM 21 CD2 TRP A 2 -4.080 0.226 3.573 1.00 0.00 C ATOM 22 NE1 TRP A 2 -6.092 0.153 4.549 1.00 0.00 N ATOM 23 CE2 TRP A 2 -4.749 0.017 4.791 1.00 0.00 C ATOM 24 CE3 TRP A 2 -2.692 0.145 3.540 1.00 0.00 C ATOM 25 CZ2 TRP A 2 -4.067 -0.268 5.972 1.00 0.00 C ATOM 26 CZ3 TRP A 2 -2.015 -0.134 4.704 1.00 0.00 C ATOM 27 CH2 TRP A 2 -2.701 -0.339 5.910 1.00 0.00 C ATOM 0 H TRP A 2 -5.726 3.203 0.654 1.00 0.00 H new ATOM 0 HA TRP A 2 -3.180 2.086 1.665 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -5.750 0.859 0.610 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -4.262 -0.062 0.699 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -7.230 0.608 2.742 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -6.834 0.056 5.243 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -2.155 0.299 2.616 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -4.595 -0.427 6.900 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -0.937 -0.196 4.689 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -2.141 -0.557 6.807 1.00 0.00 H new ATOM 38 N THR A 3 -2.084 1.883 -0.525 1.00 0.00 N ATOM 39 CA THR A 3 -1.374 1.871 -1.795 1.00 0.00 C ATOM 40 C THR A 3 -0.655 0.541 -1.977 1.00 0.00 C ATOM 41 O THR A 3 0.070 0.092 -1.090 1.00 0.00 O ATOM 42 CB THR A 3 -0.370 3.025 -1.857 1.00 0.00 C ATOM 43 OG1 THR A 3 -0.682 4.015 -0.893 1.00 0.00 O ATOM 44 CG2 THR A 3 -0.318 3.703 -3.209 1.00 0.00 C ATOM 0 H THR A 3 -1.490 1.724 0.289 1.00 0.00 H new ATOM 0 HA THR A 3 -2.097 1.997 -2.601 1.00 0.00 H new ATOM 0 HB THR A 3 0.601 2.572 -1.658 1.00 0.00 H new ATOM 0 HG1 THR A 3 -0.119 4.803 -1.040 1.00 0.00 H new ATOM 0 HG21 THR A 3 0.413 4.511 -3.183 1.00 0.00 H new ATOM 0 HG22 THR A 3 -0.030 2.977 -3.969 1.00 0.00 H new ATOM 0 HG23 THR A 3 -1.300 4.110 -3.450 1.00 0.00 H new ATOM 52 N TRP A 4 -0.864 -0.092 -3.124 1.00 0.00 N ATOM 53 CA TRP A 4 -0.239 -1.373 -3.406 1.00 0.00 C ATOM 54 C TRP A 4 1.071 -1.160 -4.162 1.00 0.00 C ATOM 55 O TRP A 4 1.104 -0.460 -5.174 1.00 0.00 O ATOM 56 CB TRP A 4 -1.232 -2.219 -4.210 1.00 0.00 C ATOM 57 CG TRP A 4 -0.640 -3.377 -4.947 1.00 0.00 C ATOM 58 CD1 TRP A 4 -0.074 -3.354 -6.185 1.00 0.00 C ATOM 59 CD2 TRP A 4 -0.586 -4.734 -4.501 1.00 0.00 C ATOM 60 NE1 TRP A 4 0.329 -4.618 -6.542 1.00 0.00 N ATOM 61 CE2 TRP A 4 0.026 -5.483 -5.522 1.00 0.00 C ATOM 62 CE3 TRP A 4 -0.996 -5.387 -3.336 1.00 0.00 C ATOM 63 CZ2 TRP A 4 0.235 -6.855 -5.413 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -0.785 -6.747 -3.226 1.00 0.00 C ATOM 65 CH2 TRP A 4 -0.174 -7.469 -4.259 1.00 0.00 C ATOM 0 H TRP A 4 -1.461 0.262 -3.872 1.00 0.00 H new ATOM 0 HA TRP A 4 0.008 -1.897 -2.483 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -1.996 -2.596 -3.530 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -1.736 -1.572 -4.928 1.00 0.00 H new ATOM 0 HD1 TRP A 4 0.041 -2.471 -6.797 1.00 0.00 H new ATOM 0 HE1 TRP A 4 0.780 -4.871 -7.421 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.470 -4.838 -2.536 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 0.703 -7.415 -6.209 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -1.096 -7.262 -2.329 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -0.022 -8.532 -4.143 1.00 0.00 H new ATOM 76 N GLU A 5 2.153 -1.750 -3.655 1.00 0.00 N ATOM 77 CA GLU A 5 3.461 -1.596 -4.284 1.00 0.00 C ATOM 78 C GLU A 5 4.288 -2.880 -4.242 1.00 0.00 C ATOM 79 O GLU A 5 4.503 -3.461 -3.178 1.00 0.00 O ATOM 80 CB GLU A 5 4.236 -0.464 -3.607 1.00 0.00 C ATOM 81 CG GLU A 5 5.124 0.319 -4.561 1.00 0.00 C ATOM 82 CD GLU A 5 5.007 1.819 -4.368 1.00 0.00 C ATOM 83 OE1 GLU A 5 6.018 2.450 -3.992 1.00 0.00 O ATOM 84 OE2 GLU A 5 3.906 2.362 -4.595 1.00 0.00 O1- ATOM 0 H GLU A 5 2.149 -2.333 -2.818 1.00 0.00 H new ATOM 0 HA GLU A 5 3.284 -1.356 -5.333 1.00 0.00 H new ATOM 0 HB2 GLU A 5 3.529 0.220 -3.138 1.00 0.00 H new ATOM 0 HB3 GLU A 5 4.852 -0.882 -2.810 1.00 0.00 H new ATOM 0 HG2 GLU A 5 6.161 0.018 -4.416 1.00 0.00 H new ATOM 0 HG3 GLU A 5 4.859 0.067 -5.588 1.00 0.00 H new ATOM 91 N ASN A 6 4.779 -3.289 -5.406 1.00 0.00 N ATOM 92 CA ASN A 6 5.625 -4.476 -5.527 1.00 0.00 C ATOM 93 C ASN A 6 5.086 -5.673 -4.745 1.00 0.00 C ATOM 94 O ASN A 6 5.862 -6.459 -4.199 1.00 0.00 O ATOM 95 CB ASN A 6 7.044 -4.153 -5.057 1.00 0.00 C ATOM 96 CG ASN A 6 8.028 -5.257 -5.391 1.00 0.00 C ATOM 97 OD1 ASN A 6 8.658 -5.832 -4.503 1.00 0.00 O ATOM 98 ND2 ASN A 6 8.165 -5.559 -6.677 1.00 0.00 N ATOM 0 H ASN A 6 4.604 -2.811 -6.290 1.00 0.00 H new ATOM 0 HA ASN A 6 5.629 -4.756 -6.581 1.00 0.00 H new ATOM 0 HB2 ASN A 6 7.374 -3.223 -5.520 1.00 0.00 H new ATOM 0 HB3 ASN A 6 7.038 -3.988 -3.980 1.00 0.00 H new ATOM 0 HD21 ASN A 6 8.813 -6.294 -6.962 1.00 0.00 H new ATOM 0 HD22 ASN A 6 7.622 -5.056 -7.379 1.00 0.00 H new ATOM 105 N GLY A 7 3.769 -5.830 -4.708 1.00 0.00 N ATOM 106 CA GLY A 7 3.191 -6.963 -4.006 1.00 0.00 C ATOM 107 C GLY A 7 2.936 -6.708 -2.531 1.00 0.00 C ATOM 108 O GLY A 7 2.822 -7.656 -1.753 1.00 0.00 O ATOM 0 H GLY A 7 3.096 -5.201 -5.146 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.250 -7.234 -4.486 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.858 -7.819 -4.107 1.00 0.00 H new ATOM 112 N LYS A 8 2.851 -5.443 -2.131 1.00 0.00 N ATOM 113 CA LYS A 8 2.615 -5.122 -0.727 1.00 0.00 C ATOM 114 C LYS A 8 1.736 -3.884 -0.557 1.00 0.00 C ATOM 115 O LYS A 8 1.991 -2.837 -1.153 1.00 0.00 O ATOM 116 CB LYS A 8 3.948 -4.917 -0.003 1.00 0.00 C ATOM 117 CG LYS A 8 4.264 -6.007 1.009 1.00 0.00 C ATOM 118 CD LYS A 8 3.755 -5.644 2.395 1.00 0.00 C ATOM 119 CE LYS A 8 3.334 -6.879 3.174 1.00 0.00 C ATOM 120 NZ LYS A 8 3.664 -6.763 4.621 1.00 0.00 N1+ ATOM 0 H LYS A 8 2.940 -4.635 -2.747 1.00 0.00 H new ATOM 0 HA LYS A 8 2.083 -5.965 -0.287 1.00 0.00 H new ATOM 0 HB2 LYS A 8 4.750 -4.874 -0.740 1.00 0.00 H new ATOM 0 HB3 LYS A 8 3.931 -3.953 0.506 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.812 -6.945 0.688 1.00 0.00 H new ATOM 0 HG3 LYS A 8 5.341 -6.169 1.047 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.535 -5.115 2.943 1.00 0.00 H new ATOM 0 HD3 LYS A 8 2.909 -4.962 2.306 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.261 -7.033 3.058 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.829 -7.757 2.758 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.361 -7.626 5.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 4.691 -6.642 4.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 3.172 -5.941 5.025 1.00 0.00 H new ATOM 134 N TRP A 9 0.708 -4.017 0.279 1.00 0.00 N ATOM 135 CA TRP A 9 -0.213 -2.918 0.561 1.00 0.00 C ATOM 136 C TRP A 9 0.369 -2.008 1.642 1.00 0.00 C ATOM 137 O TRP A 9 0.748 -2.474 2.716 1.00 0.00 O ATOM 138 CB TRP A 9 -1.563 -3.475 1.023 1.00 0.00 C ATOM 139 CG TRP A 9 -2.501 -3.791 -0.092 1.00 0.00 C ATOM 140 CD1 TRP A 9 -2.870 -5.030 -0.480 1.00 0.00 C ATOM 141 CD2 TRP A 9 -3.198 -2.872 -0.945 1.00 0.00 C ATOM 142 NE1 TRP A 9 -3.743 -4.961 -1.538 1.00 0.00 N ATOM 143 CE2 TRP A 9 -3.962 -3.643 -1.842 1.00 0.00 C ATOM 144 CE3 TRP A 9 -3.249 -1.477 -1.044 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -4.765 -3.069 -2.824 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -4.049 -0.909 -2.019 1.00 0.00 C ATOM 147 CH2 TRP A 9 -4.796 -1.703 -2.897 1.00 0.00 C ATOM 0 H TRP A 9 0.491 -4.881 0.776 1.00 0.00 H new ATOM 0 HA TRP A 9 -0.358 -2.337 -0.350 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -1.391 -4.379 1.607 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -2.035 -2.751 1.688 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -2.527 -5.946 -0.023 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -4.159 -5.759 -2.018 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -2.675 -0.856 -0.372 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -5.342 -3.679 -3.503 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -4.098 0.166 -2.104 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -5.410 -1.227 -3.648 1.00 0.00 H new ATOM 158 N THR A 10 0.442 -0.713 1.353 1.00 0.00 N ATOM 159 CA THR A 10 0.984 0.251 2.307 1.00 0.00 C ATOM 160 C THR A 10 0.013 1.406 2.531 1.00 0.00 C ATOM 161 O THR A 10 -0.751 1.766 1.638 1.00 0.00 O ATOM 162 CB THR A 10 2.327 0.789 1.812 1.00 0.00 C ATOM 163 OG1 THR A 10 2.341 0.878 0.398 1.00 0.00 O ATOM 164 CG2 THR A 10 3.505 -0.066 2.230 1.00 0.00 C ATOM 0 H THR A 10 0.134 -0.307 0.469 1.00 0.00 H new ATOM 0 HA THR A 10 1.132 -0.263 3.257 1.00 0.00 H new ATOM 0 HB THR A 10 2.431 1.772 2.271 1.00 0.00 H new ATOM 0 HG1 THR A 10 3.208 1.226 0.101 1.00 0.00 H new ATOM 0 HG21 THR A 10 4.427 0.372 1.846 1.00 0.00 H new ATOM 0 HG22 THR A 10 3.552 -0.114 3.318 1.00 0.00 H new ATOM 0 HG23 THR A 10 3.386 -1.072 1.827 1.00 0.00 H new ATOM 172 N TRP A 11 0.048 1.985 3.726 1.00 0.00 N ATOM 173 CA TRP A 11 -0.832 3.100 4.057 1.00 0.00 C ATOM 174 C TRP A 11 -0.152 4.427 3.746 1.00 0.00 C ATOM 175 O TRP A 11 0.686 4.902 4.512 1.00 0.00 O ATOM 176 CB TRP A 11 -1.229 3.046 5.534 1.00 0.00 C ATOM 177 CG TRP A 11 -2.155 4.151 5.944 1.00 0.00 C ATOM 178 CD1 TRP A 11 -1.824 5.279 6.640 1.00 0.00 C ATOM 179 CD2 TRP A 11 -3.563 4.237 5.688 1.00 0.00 C ATOM 180 NE1 TRP A 11 -2.937 6.059 6.832 1.00 0.00 N ATOM 181 CE2 TRP A 11 -4.017 5.442 6.257 1.00 0.00 C ATOM 182 CE3 TRP A 11 -4.484 3.413 5.032 1.00 0.00 C ATOM 183 CZ2 TRP A 11 -5.350 5.842 6.190 1.00 0.00 C ATOM 184 CZ3 TRP A 11 -5.806 3.812 4.967 1.00 0.00 C ATOM 185 CH2 TRP A 11 -6.228 5.017 5.543 1.00 0.00 C ATOM 0 H TRP A 11 0.674 1.702 4.480 1.00 0.00 H new ATOM 0 HA TRP A 11 -1.733 3.019 3.448 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -1.706 2.088 5.739 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -0.328 3.091 6.146 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -0.831 5.522 6.988 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -2.957 6.953 7.323 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -4.168 2.482 4.585 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -5.678 6.771 6.633 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -6.526 3.184 4.463 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -7.268 5.300 5.475 1.00 0.00 H new ATOM 196 N LYS A 12 -0.515 5.019 2.614 1.00 0.00 N ATOM 197 CA LYS A 12 0.065 6.288 2.198 1.00 0.00 C ATOM 198 C LYS A 12 -0.655 6.842 0.973 1.00 0.00 C ATOM 199 O LYS A 12 -1.455 7.771 1.077 1.00 0.00 O ATOM 200 CB LYS A 12 1.553 6.106 1.893 1.00 0.00 C ATOM 201 CG LYS A 12 2.367 7.380 2.050 1.00 0.00 C ATOM 202 CD LYS A 12 2.573 8.078 0.714 1.00 0.00 C ATOM 203 CE LYS A 12 2.381 9.581 0.834 1.00 0.00 C ATOM 204 NZ LYS A 12 3.668 10.287 1.081 1.00 0.00 N1+ ATOM 0 H LYS A 12 -1.208 4.640 1.969 1.00 0.00 H new ATOM 0 HA LYS A 12 -0.051 7.002 3.014 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.960 5.341 2.554 1.00 0.00 H new ATOM 0 HB3 LYS A 12 1.664 5.737 0.873 1.00 0.00 H new ATOM 0 HG2 LYS A 12 1.860 8.055 2.740 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.335 7.142 2.491 1.00 0.00 H new ATOM 0 HD2 LYS A 12 3.576 7.867 0.343 1.00 0.00 H new ATOM 0 HD3 LYS A 12 1.872 7.678 -0.018 1.00 0.00 H new ATOM 0 HE2 LYS A 12 1.927 9.963 -0.080 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.688 9.795 1.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 3.494 11.310 1.157 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.089 9.941 1.967 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.321 10.104 0.292 1.00 0.00 H new HETATM 218 N NH2 A 13 -0.295 6.352 -0.208 1.00 0.00 N TER 219 NH2 A 13