USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=6 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+ 134:sc= 0.06 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 77:sc= -0.18 USER MOD Single : A 6 ASN : amide:sc= -0.337 X(o=-0.34,f=-0.094) USER MOD Single : A 8 LYS NZ :NH3+ 156:sc= 0.17 (180deg=-0.204) USER MOD Single : A 10 THR OG1 : rot 180:sc= -0.96 USER MOD Single : A 12 LYS NZ :NH3+ 149:sc= -0.211 (180deg=-0.88) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 7.691 3.127 3.637 1.00 0.00 N ATOM 2 CA SER A 1 6.461 2.614 4.295 1.00 0.00 C ATOM 3 C SER A 1 5.517 1.977 3.280 1.00 0.00 C ATOM 4 O SER A 1 5.861 1.825 2.107 1.00 0.00 O ATOM 5 CB SER A 1 5.766 3.778 5.004 1.00 0.00 C ATOM 6 OG SER A 1 6.146 3.845 6.367 1.00 0.00 O ATOM 0 H1 SER A 1 7.898 4.084 3.986 1.00 0.00 H new ATOM 0 H2 SER A 1 8.490 2.498 3.856 1.00 0.00 H new ATOM 0 H3 SER A 1 7.547 3.158 2.608 1.00 0.00 H new ATOM 0 HA SER A 1 6.736 1.844 5.016 1.00 0.00 H new ATOM 0 HB2 SER A 1 6.019 4.714 4.506 1.00 0.00 H new ATOM 0 HB3 SER A 1 4.685 3.660 4.930 1.00 0.00 H new ATOM 0 HG SER A 1 5.690 4.598 6.797 1.00 0.00 H new ATOM 14 N TRP A 2 4.326 1.606 3.738 1.00 0.00 N ATOM 15 CA TRP A 2 3.332 0.985 2.871 1.00 0.00 C ATOM 16 C TRP A 2 2.209 1.964 2.547 1.00 0.00 C ATOM 17 O TRP A 2 1.937 2.882 3.320 1.00 0.00 O ATOM 18 CB TRP A 2 2.773 -0.277 3.532 1.00 0.00 C ATOM 19 CG TRP A 2 3.528 -1.509 3.136 1.00 0.00 C ATOM 20 CD1 TRP A 2 4.559 -2.094 3.812 1.00 0.00 C ATOM 21 CD2 TRP A 2 3.325 -2.293 1.955 1.00 0.00 C ATOM 22 NE1 TRP A 2 5.012 -3.193 3.122 1.00 0.00 N ATOM 23 CE2 TRP A 2 4.271 -3.335 1.978 1.00 0.00 C ATOM 24 CE3 TRP A 2 2.437 -2.215 0.880 1.00 0.00 C ATOM 25 CZ2 TRP A 2 4.352 -4.287 0.964 1.00 0.00 C ATOM 26 CZ3 TRP A 2 2.518 -3.155 -0.121 1.00 0.00 C ATOM 27 CH2 TRP A 2 3.470 -4.180 -0.078 1.00 0.00 C ATOM 0 H TRP A 2 4.026 1.725 4.706 1.00 0.00 H new ATOM 0 HA TRP A 2 3.815 0.705 1.935 1.00 0.00 H new ATOM 0 HB2 TRP A 2 2.810 -0.164 4.615 1.00 0.00 H new ATOM 0 HB3 TRP A 2 1.724 -0.393 3.259 1.00 0.00 H new ATOM 0 HD1 TRP A 2 4.960 -1.745 4.752 1.00 0.00 H new ATOM 0 HE1 TRP A 2 5.775 -3.803 3.414 1.00 0.00 H new ATOM 0 HE3 TRP A 2 1.698 -1.429 0.835 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 5.084 -5.081 0.999 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 1.834 -3.101 -0.955 1.00 0.00 H new ATOM 0 HH2 TRP A 2 3.510 -4.900 -0.882 1.00 0.00 H new ATOM 38 N THR A 3 1.560 1.772 1.399 1.00 0.00 N ATOM 39 CA THR A 3 0.471 2.660 0.995 1.00 0.00 C ATOM 40 C THR A 3 -0.844 1.900 0.884 1.00 0.00 C ATOM 41 O THR A 3 -0.965 0.957 0.106 1.00 0.00 O ATOM 42 CB THR A 3 0.801 3.328 -0.341 1.00 0.00 C ATOM 43 OG1 THR A 3 2.101 3.889 -0.313 1.00 0.00 O ATOM 44 CG2 THR A 3 -0.167 4.429 -0.714 1.00 0.00 C ATOM 0 H THR A 3 1.765 1.021 0.741 1.00 0.00 H new ATOM 0 HA THR A 3 0.360 3.427 1.762 1.00 0.00 H new ATOM 0 HB THR A 3 0.729 2.536 -1.086 1.00 0.00 H new ATOM 0 HG1 THR A 3 2.767 3.177 -0.412 1.00 0.00 H new ATOM 0 HG21 THR A 3 0.124 4.861 -1.672 1.00 0.00 H new ATOM 0 HG22 THR A 3 -1.173 4.018 -0.792 1.00 0.00 H new ATOM 0 HG23 THR A 3 -0.150 5.203 0.053 1.00 0.00 H new ATOM 52 N TRP A 4 -1.828 2.324 1.666 1.00 0.00 N ATOM 53 CA TRP A 4 -3.140 1.688 1.665 1.00 0.00 C ATOM 54 C TRP A 4 -4.095 2.441 0.743 1.00 0.00 C ATOM 55 O TRP A 4 -4.326 3.637 0.922 1.00 0.00 O ATOM 56 CB TRP A 4 -3.696 1.663 3.090 1.00 0.00 C ATOM 57 CG TRP A 4 -4.810 0.705 3.306 1.00 0.00 C ATOM 58 CD1 TRP A 4 -5.967 0.949 3.962 1.00 0.00 C ATOM 59 CD2 TRP A 4 -4.856 -0.646 2.890 1.00 0.00 C ATOM 60 NE1 TRP A 4 -6.756 -0.178 3.963 1.00 0.00 N ATOM 61 CE2 TRP A 4 -6.085 -1.178 3.306 1.00 0.00 C ATOM 62 CE3 TRP A 4 -3.970 -1.447 2.198 1.00 0.00 C ATOM 63 CZ2 TRP A 4 -6.449 -2.494 3.044 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -4.320 -2.758 1.934 1.00 0.00 C ATOM 65 CH2 TRP A 4 -5.554 -3.271 2.356 1.00 0.00 C ATOM 0 H TRP A 4 -1.742 3.109 2.312 1.00 0.00 H new ATOM 0 HA TRP A 4 -3.040 0.666 1.298 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -2.886 1.418 3.777 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -4.041 2.664 3.348 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -6.233 1.891 4.418 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -7.683 -0.257 4.381 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -3.019 -1.056 1.868 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -7.400 -2.889 3.370 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -3.634 -3.395 1.396 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -5.804 -4.298 2.135 1.00 0.00 H new ATOM 76 N GLU A 5 -4.639 1.743 -0.249 1.00 0.00 N ATOM 77 CA GLU A 5 -5.557 2.364 -1.198 1.00 0.00 C ATOM 78 C GLU A 5 -6.721 1.441 -1.551 1.00 0.00 C ATOM 79 O GLU A 5 -6.535 0.399 -2.180 1.00 0.00 O ATOM 80 CB GLU A 5 -4.808 2.763 -2.471 1.00 0.00 C ATOM 81 CG GLU A 5 -3.941 1.652 -3.040 1.00 0.00 C ATOM 82 CD GLU A 5 -4.446 1.142 -4.376 1.00 0.00 C ATOM 83 OE1 GLU A 5 -5.680 1.082 -4.560 1.00 0.00 O ATOM 84 OE2 GLU A 5 -3.608 0.805 -5.238 1.00 0.00 O1- ATOM 0 H GLU A 5 -4.462 0.753 -0.416 1.00 0.00 H new ATOM 0 HA GLU A 5 -5.969 3.253 -0.721 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -5.531 3.071 -3.226 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -4.181 3.629 -2.257 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -2.921 2.017 -3.157 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -3.905 0.825 -2.330 1.00 0.00 H new ATOM 91 N ASN A 6 -7.924 1.847 -1.157 1.00 0.00 N ATOM 92 CA ASN A 6 -9.138 1.084 -1.443 1.00 0.00 C ATOM 93 C ASN A 6 -8.978 -0.404 -1.126 1.00 0.00 C ATOM 94 O ASN A 6 -9.371 -1.259 -1.920 1.00 0.00 O ATOM 95 CB ASN A 6 -9.535 1.264 -2.910 1.00 0.00 C ATOM 96 CG ASN A 6 -11.013 1.556 -3.070 1.00 0.00 C ATOM 97 OD1 ASN A 6 -11.696 0.936 -3.885 1.00 0.00 O ATOM 98 ND2 ASN A 6 -11.515 2.507 -2.291 1.00 0.00 N ATOM 0 H ASN A 6 -8.086 2.708 -0.634 1.00 0.00 H new ATOM 0 HA ASN A 6 -9.925 1.472 -0.796 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -8.956 2.079 -3.344 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -9.282 0.362 -3.467 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -12.504 2.749 -2.354 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -10.912 2.995 -1.629 1.00 0.00 H new ATOM 105 N GLY A 7 -8.421 -0.712 0.041 1.00 0.00 N ATOM 106 CA GLY A 7 -8.251 -2.098 0.430 1.00 0.00 C ATOM 107 C GLY A 7 -7.035 -2.755 -0.200 1.00 0.00 C ATOM 108 O GLY A 7 -6.951 -3.982 -0.253 1.00 0.00 O ATOM 0 H GLY A 7 -8.086 -0.029 0.721 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.165 -2.155 1.515 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.143 -2.658 0.151 1.00 0.00 H new ATOM 112 N LYS A 8 -6.091 -1.950 -0.680 1.00 0.00 N ATOM 113 CA LYS A 8 -4.887 -2.490 -1.304 1.00 0.00 C ATOM 114 C LYS A 8 -3.629 -1.787 -0.800 1.00 0.00 C ATOM 115 O LYS A 8 -3.614 -0.572 -0.615 1.00 0.00 O ATOM 116 CB LYS A 8 -4.978 -2.361 -2.826 1.00 0.00 C ATOM 117 CG LYS A 8 -3.831 -3.033 -3.563 1.00 0.00 C ATOM 118 CD LYS A 8 -4.048 -4.533 -3.680 1.00 0.00 C ATOM 119 CE LYS A 8 -2.729 -5.276 -3.822 1.00 0.00 C ATOM 120 NZ LYS A 8 -1.967 -5.306 -2.544 1.00 0.00 N1+ ATOM 0 H LYS A 8 -6.135 -0.931 -0.650 1.00 0.00 H new ATOM 0 HA LYS A 8 -4.818 -3.543 -1.031 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.919 -2.795 -3.163 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.000 -1.304 -3.092 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.733 -2.600 -4.558 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.896 -2.839 -3.037 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.578 -4.895 -2.799 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.681 -4.744 -4.542 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.921 -6.296 -4.154 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.125 -4.799 -4.593 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.318 -6.118 -2.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.421 -4.426 -2.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.629 -5.394 -1.747 1.00 0.00 H new ATOM 134 N TRP A 9 -2.575 -2.567 -0.583 1.00 0.00 N ATOM 135 CA TRP A 9 -1.305 -2.036 -0.103 1.00 0.00 C ATOM 136 C TRP A 9 -0.334 -1.809 -1.256 1.00 0.00 C ATOM 137 O TRP A 9 -0.269 -2.606 -2.193 1.00 0.00 O ATOM 138 CB TRP A 9 -0.694 -3.010 0.893 1.00 0.00 C ATOM 139 CG TRP A 9 -1.122 -2.776 2.287 1.00 0.00 C ATOM 140 CD1 TRP A 9 -1.715 -3.671 3.089 1.00 0.00 C ATOM 141 CD2 TRP A 9 -0.977 -1.580 3.037 1.00 0.00 C ATOM 142 NE1 TRP A 9 -1.958 -3.117 4.326 1.00 0.00 N ATOM 143 CE2 TRP A 9 -1.509 -1.821 4.314 1.00 0.00 C ATOM 144 CE3 TRP A 9 -0.447 -0.332 2.748 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -1.520 -0.845 5.306 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -0.456 0.636 3.723 1.00 0.00 C ATOM 147 CH2 TRP A 9 -0.989 0.378 4.991 1.00 0.00 C ATOM 0 H TRP A 9 -2.576 -3.576 -0.733 1.00 0.00 H new ATOM 0 HA TRP A 9 -1.493 -1.077 0.380 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -0.962 -4.027 0.605 1.00 0.00 H new ATOM 0 HB3 TRP A 9 0.392 -2.939 0.838 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -1.966 -4.682 2.806 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -2.397 -3.590 5.116 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -0.034 -0.124 1.772 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -1.931 -1.044 6.285 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -0.045 1.611 3.507 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -0.982 1.159 5.737 1.00 0.00 H new ATOM 158 N THR A 10 0.426 -0.724 -1.176 1.00 0.00 N ATOM 159 CA THR A 10 1.403 -0.398 -2.206 1.00 0.00 C ATOM 160 C THR A 10 2.769 -0.140 -1.581 1.00 0.00 C ATOM 161 O THR A 10 2.909 0.709 -0.701 1.00 0.00 O ATOM 162 CB THR A 10 0.949 0.823 -3.011 1.00 0.00 C ATOM 163 OG1 THR A 10 -0.322 1.273 -2.574 1.00 0.00 O ATOM 164 CG2 THR A 10 0.853 0.550 -4.495 1.00 0.00 C ATOM 0 H THR A 10 0.384 -0.055 -0.408 1.00 0.00 H new ATOM 0 HA THR A 10 1.484 -1.248 -2.883 1.00 0.00 H new ATOM 0 HB THR A 10 1.712 1.582 -2.841 1.00 0.00 H new ATOM 0 HG1 THR A 10 -0.591 2.054 -3.101 1.00 0.00 H new ATOM 0 HG21 THR A 10 0.527 1.453 -5.011 1.00 0.00 H new ATOM 0 HG22 THR A 10 1.830 0.249 -4.873 1.00 0.00 H new ATOM 0 HG23 THR A 10 0.133 -0.249 -4.672 1.00 0.00 H new ATOM 172 N TRP A 11 3.771 -0.882 -2.035 1.00 0.00 N ATOM 173 CA TRP A 11 5.123 -0.735 -1.513 1.00 0.00 C ATOM 174 C TRP A 11 5.917 0.285 -2.321 1.00 0.00 C ATOM 175 O TRP A 11 5.658 0.491 -3.507 1.00 0.00 O ATOM 176 CB TRP A 11 5.844 -2.083 -1.520 1.00 0.00 C ATOM 177 CG TRP A 11 7.254 -2.005 -1.018 1.00 0.00 C ATOM 178 CD1 TRP A 11 8.386 -2.361 -1.692 1.00 0.00 C ATOM 179 CD2 TRP A 11 7.680 -1.536 0.265 1.00 0.00 C ATOM 180 NE1 TRP A 11 9.491 -2.145 -0.904 1.00 0.00 N ATOM 181 CE2 TRP A 11 9.083 -1.638 0.302 1.00 0.00 C ATOM 182 CE3 TRP A 11 7.010 -1.040 1.386 1.00 0.00 C ATOM 183 CZ2 TRP A 11 9.828 -1.262 1.417 1.00 0.00 C ATOM 184 CZ3 TRP A 11 7.750 -0.667 2.492 1.00 0.00 C ATOM 185 CH2 TRP A 11 9.146 -0.779 2.501 1.00 0.00 C ATOM 0 H TRP A 11 3.673 -1.590 -2.762 1.00 0.00 H new ATOM 0 HA TRP A 11 5.049 -0.375 -0.487 1.00 0.00 H new ATOM 0 HB2 TRP A 11 5.286 -2.789 -0.905 1.00 0.00 H new ATOM 0 HB3 TRP A 11 5.849 -2.479 -2.535 1.00 0.00 H new ATOM 0 HD1 TRP A 11 8.410 -2.755 -2.697 1.00 0.00 H new ATOM 0 HE1 TRP A 11 10.457 -2.332 -1.173 1.00 0.00 H new ATOM 0 HE3 TRP A 11 5.934 -0.950 1.388 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 10.905 -1.348 1.426 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 7.243 -0.282 3.365 1.00 0.00 H new ATOM 0 HH2 TRP A 11 9.695 -0.478 3.381 1.00 0.00 H new ATOM 196 N LYS A 12 6.888 0.919 -1.670 1.00 0.00 N ATOM 197 CA LYS A 12 7.725 1.916 -2.327 1.00 0.00 C ATOM 198 C LYS A 12 8.753 2.489 -1.356 1.00 0.00 C ATOM 199 O LYS A 12 9.721 1.819 -0.995 1.00 0.00 O ATOM 200 CB LYS A 12 6.864 3.045 -2.899 1.00 0.00 C ATOM 201 CG LYS A 12 5.906 3.652 -1.887 1.00 0.00 C ATOM 202 CD LYS A 12 4.632 4.149 -2.553 1.00 0.00 C ATOM 203 CE LYS A 12 4.182 5.479 -1.972 1.00 0.00 C ATOM 204 NZ LYS A 12 5.222 6.534 -2.124 1.00 0.00 N1+ ATOM 0 H LYS A 12 7.114 0.760 -0.688 1.00 0.00 H new ATOM 0 HA LYS A 12 8.255 1.425 -3.143 1.00 0.00 H new ATOM 0 HB2 LYS A 12 7.516 3.828 -3.285 1.00 0.00 H new ATOM 0 HB3 LYS A 12 6.292 2.662 -3.744 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.656 2.909 -1.130 1.00 0.00 H new ATOM 0 HG3 LYS A 12 6.395 4.479 -1.372 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.799 4.257 -3.625 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.842 3.409 -2.426 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.265 5.799 -2.467 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.946 5.352 -0.915 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.763 7.462 -2.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 5.835 6.541 -1.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.795 6.337 -2.969 1.00 0.00 H new