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+ 159:sc= 2.05 (180deg=1.49) USER MOD Single : A 1 SER OG : rot 180:sc= 0.126 USER MOD Single : A 3 THR OG1 : rot -82:sc= 0.00286 USER MOD Single : A 6 ASN : amide:sc= -0.0249 X(o=-0.025,f=0) USER MOD Single : A 8 LYS NZ :NH3+ 153:sc= -0.0415 (180deg=-0.638) USER MOD Single : A 10 THR OG1 : rot 73:sc= 0.689 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -5.255 6.153 2.843 1.00 0.00 N ATOM 2 CA SER A 1 -5.594 5.147 1.802 1.00 0.00 C ATOM 3 C SER A 1 -4.543 4.045 1.736 1.00 0.00 C ATOM 4 O SER A 1 -3.520 4.106 2.419 1.00 0.00 O ATOM 5 CB SER A 1 -5.700 5.857 0.451 1.00 0.00 C ATOM 6 OG SER A 1 -6.206 7.172 0.605 1.00 0.00 O ATOM 0 H1 SER A 1 -5.754 7.043 2.642 1.00 0.00 H new ATOM 0 H2 SER A 1 -5.544 5.797 3.777 1.00 0.00 H new ATOM 0 H3 SER A 1 -4.229 6.323 2.840 1.00 0.00 H new ATOM 0 HA SER A 1 -6.545 4.679 2.056 1.00 0.00 H new ATOM 0 HB2 SER A 1 -4.719 5.895 -0.022 1.00 0.00 H new ATOM 0 HB3 SER A 1 -6.352 5.288 -0.212 1.00 0.00 H new ATOM 0 HG SER A 1 -6.263 7.605 -0.272 1.00 0.00 H new ATOM 14 N TRP A 2 -4.807 3.037 0.914 1.00 0.00 N ATOM 15 CA TRP A 2 -3.892 1.914 0.759 1.00 0.00 C ATOM 16 C TRP A 2 -3.206 1.945 -0.602 1.00 0.00 C ATOM 17 O TRP A 2 -3.859 2.076 -1.637 1.00 0.00 O ATOM 18 CB TRP A 2 -4.651 0.600 0.926 1.00 0.00 C ATOM 19 CG TRP A 2 -4.981 0.310 2.353 1.00 0.00 C ATOM 20 CD1 TRP A 2 -6.219 0.212 2.919 1.00 0.00 C ATOM 21 CD2 TRP A 2 -4.041 0.101 3.400 1.00 0.00 C ATOM 22 NE1 TRP A 2 -6.099 -0.060 4.262 1.00 0.00 N ATOM 23 CE2 TRP A 2 -4.766 -0.132 4.580 1.00 0.00 C ATOM 24 CE3 TRP A 2 -2.650 0.084 3.445 1.00 0.00 C ATOM 25 CZ2 TRP A 2 -4.139 -0.378 5.799 1.00 0.00 C ATOM 26 CZ3 TRP A 2 -2.028 -0.157 4.647 1.00 0.00 C ATOM 27 CH2 TRP A 2 -2.769 -0.387 5.814 1.00 0.00 C ATOM 0 H TRP A 2 -5.650 2.975 0.343 1.00 0.00 H new ATOM 0 HA TRP A 2 -3.124 1.993 1.529 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -5.572 0.639 0.344 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -4.052 -0.216 0.521 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -7.154 0.330 2.391 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -6.873 -0.187 4.914 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -2.069 0.257 2.551 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -4.711 -0.555 6.698 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -0.949 -0.169 4.693 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -2.250 -0.575 6.743 1.00 0.00 H new ATOM 38 N THR A 3 -1.887 1.808 -0.589 1.00 0.00 N ATOM 39 CA THR A 3 -1.104 1.801 -1.816 1.00 0.00 C ATOM 40 C THR A 3 -0.457 0.437 -2.008 1.00 0.00 C ATOM 41 O THR A 3 0.181 -0.089 -1.097 1.00 0.00 O ATOM 42 CB THR A 3 -0.032 2.891 -1.774 1.00 0.00 C ATOM 43 OG1 THR A 3 0.805 2.816 -2.915 1.00 0.00 O ATOM 44 CG2 THR A 3 0.854 2.811 -0.550 1.00 0.00 C ATOM 0 H THR A 3 -1.335 1.700 0.262 1.00 0.00 H new ATOM 0 HA THR A 3 -1.768 2.003 -2.656 1.00 0.00 H new ATOM 0 HB THR A 3 -0.579 3.833 -1.747 1.00 0.00 H new ATOM 0 HG1 THR A 3 1.495 2.136 -2.770 1.00 0.00 H new ATOM 0 HG21 THR A 3 1.592 3.612 -0.582 1.00 0.00 H new ATOM 0 HG22 THR A 3 0.245 2.915 0.348 1.00 0.00 H new ATOM 0 HG23 THR A 3 1.364 1.848 -0.532 1.00 0.00 H new ATOM 52 N TRP A 4 -0.633 -0.141 -3.188 1.00 0.00 N ATOM 53 CA TRP A 4 -0.075 -1.447 -3.478 1.00 0.00 C ATOM 54 C TRP A 4 1.195 -1.301 -4.313 1.00 0.00 C ATOM 55 O TRP A 4 1.199 -0.614 -5.334 1.00 0.00 O ATOM 56 CB TRP A 4 -1.145 -2.262 -4.206 1.00 0.00 C ATOM 57 CG TRP A 4 -0.652 -3.492 -4.889 1.00 0.00 C ATOM 58 CD1 TRP A 4 -0.192 -3.583 -6.165 1.00 0.00 C ATOM 59 CD2 TRP A 4 -0.598 -4.809 -4.341 1.00 0.00 C ATOM 60 NE1 TRP A 4 0.144 -4.885 -6.452 1.00 0.00 N ATOM 61 CE2 TRP A 4 -0.095 -5.657 -5.344 1.00 0.00 C ATOM 62 CE3 TRP A 4 -0.925 -5.352 -3.097 1.00 0.00 C ATOM 63 CZ2 TRP A 4 0.084 -7.022 -5.140 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -0.744 -6.705 -2.892 1.00 0.00 C ATOM 65 CH2 TRP A 4 -0.244 -7.529 -3.909 1.00 0.00 C ATOM 0 H TRP A 4 -1.158 0.276 -3.957 1.00 0.00 H new ATOM 0 HA TRP A 4 0.207 -1.964 -2.561 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -1.913 -2.548 -3.487 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -1.625 -1.622 -4.947 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -0.104 -2.755 -6.852 1.00 0.00 H new ATOM 0 HE1 TRP A 4 0.511 -5.221 -7.342 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.313 -4.724 -2.309 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 0.468 -7.659 -5.923 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -0.992 -7.135 -1.933 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -0.114 -8.584 -3.720 1.00 0.00 H new ATOM 76 N GLU A 5 2.279 -1.931 -3.861 1.00 0.00 N ATOM 77 CA GLU A 5 3.553 -1.840 -4.566 1.00 0.00 C ATOM 78 C GLU A 5 4.318 -3.161 -4.564 1.00 0.00 C ATOM 79 O GLU A 5 4.690 -3.676 -3.509 1.00 0.00 O ATOM 80 CB GLU A 5 4.418 -0.744 -3.943 1.00 0.00 C ATOM 81 CG GLU A 5 4.459 -0.792 -2.424 1.00 0.00 C ATOM 82 CD GLU A 5 3.888 0.458 -1.783 1.00 0.00 C ATOM 83 OE1 GLU A 5 2.666 0.489 -1.527 1.00 0.00 O ATOM 84 OE2 GLU A 5 4.662 1.407 -1.538 1.00 0.00 O1- ATOM 0 H GLU A 5 2.299 -2.504 -3.018 1.00 0.00 H new ATOM 0 HA GLU A 5 3.328 -1.595 -5.604 1.00 0.00 H new ATOM 0 HB2 GLU A 5 5.434 -0.831 -4.329 1.00 0.00 H new ATOM 0 HB3 GLU A 5 4.040 0.229 -4.258 1.00 0.00 H new ATOM 0 HG2 GLU A 5 3.900 -1.661 -2.077 1.00 0.00 H new ATOM 0 HG3 GLU A 5 5.490 -0.925 -2.097 1.00 0.00 H new ATOM 91 N ASN A 6 4.578 -3.681 -5.757 1.00 0.00 N ATOM 92 CA ASN A 6 5.335 -4.920 -5.925 1.00 0.00 C ATOM 93 C ASN A 6 4.887 -6.026 -4.969 1.00 0.00 C ATOM 94 O ASN A 6 5.709 -6.815 -4.503 1.00 0.00 O ATOM 95 CB ASN A 6 6.828 -4.648 -5.730 1.00 0.00 C ATOM 96 CG ASN A 6 7.380 -3.688 -6.765 1.00 0.00 C ATOM 97 OD1 ASN A 6 7.951 -2.652 -6.425 1.00 0.00 O ATOM 98 ND2 ASN A 6 7.213 -4.028 -8.038 1.00 0.00 N ATOM 0 H ASN A 6 4.272 -3.259 -6.634 1.00 0.00 H new ATOM 0 HA ASN A 6 5.142 -5.273 -6.938 1.00 0.00 H new ATOM 0 HB2 ASN A 6 6.993 -4.238 -4.734 1.00 0.00 H new ATOM 0 HB3 ASN A 6 7.376 -5.589 -5.782 1.00 0.00 H new ATOM 0 HD21 ASN A 6 7.564 -3.421 -8.778 1.00 0.00 H new ATOM 0 HD22 ASN A 6 6.734 -4.896 -8.275 1.00 0.00 H new ATOM 105 N GLY A 7 3.589 -6.106 -4.698 1.00 0.00 N ATOM 106 CA GLY A 7 3.095 -7.154 -3.821 1.00 0.00 C ATOM 107 C GLY A 7 2.953 -6.737 -2.368 1.00 0.00 C ATOM 108 O GLY A 7 2.927 -7.593 -1.483 1.00 0.00 O ATOM 0 H GLY A 7 2.877 -5.474 -5.064 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.125 -7.491 -4.187 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.771 -8.008 -3.878 1.00 0.00 H new ATOM 112 N LYS A 8 2.869 -5.436 -2.103 1.00 0.00 N ATOM 113 CA LYS A 8 2.742 -4.968 -0.726 1.00 0.00 C ATOM 114 C LYS A 8 1.794 -3.775 -0.603 1.00 0.00 C ATOM 115 O LYS A 8 1.892 -2.803 -1.353 1.00 0.00 O ATOM 116 CB LYS A 8 4.123 -4.602 -0.174 1.00 0.00 C ATOM 117 CG LYS A 8 4.078 -3.863 1.154 1.00 0.00 C ATOM 118 CD LYS A 8 5.305 -4.160 2.000 1.00 0.00 C ATOM 119 CE LYS A 8 5.157 -5.473 2.752 1.00 0.00 C ATOM 120 NZ LYS A 8 5.904 -6.579 2.092 1.00 0.00 N1+ ATOM 0 H LYS A 8 2.886 -4.699 -2.808 1.00 0.00 H new ATOM 0 HA LYS A 8 2.313 -5.782 -0.141 1.00 0.00 H new ATOM 0 HB2 LYS A 8 4.708 -5.513 -0.052 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.644 -3.984 -0.905 1.00 0.00 H new ATOM 0 HG2 LYS A 8 4.011 -2.790 0.972 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.180 -4.150 1.701 1.00 0.00 H new ATOM 0 HD2 LYS A 8 6.187 -4.202 1.361 1.00 0.00 H new ATOM 0 HD3 LYS A 8 5.464 -3.348 2.710 1.00 0.00 H new ATOM 0 HE2 LYS A 8 5.519 -5.349 3.773 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.101 -5.737 2.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 6.170 -7.291 2.802 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 5.302 -7.021 1.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 6.762 -6.199 1.644 1.00 0.00 H new ATOM 134 N TRP A 9 0.889 -3.858 0.372 1.00 0.00 N ATOM 135 CA TRP A 9 -0.074 -2.790 0.637 1.00 0.00 C ATOM 136 C TRP A 9 0.469 -1.853 1.715 1.00 0.00 C ATOM 137 O TRP A 9 0.856 -2.300 2.795 1.00 0.00 O ATOM 138 CB TRP A 9 -1.407 -3.389 1.098 1.00 0.00 C ATOM 139 CG TRP A 9 -2.316 -3.784 -0.017 1.00 0.00 C ATOM 140 CD1 TRP A 9 -2.715 -5.045 -0.302 1.00 0.00 C ATOM 141 CD2 TRP A 9 -2.949 -2.929 -0.978 1.00 0.00 C ATOM 142 NE1 TRP A 9 -3.546 -5.047 -1.395 1.00 0.00 N ATOM 143 CE2 TRP A 9 -3.707 -3.757 -1.829 1.00 0.00 C ATOM 144 CE3 TRP A 9 -2.948 -1.549 -1.209 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -4.454 -3.252 -2.890 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -3.691 -1.050 -2.263 1.00 0.00 C ATOM 147 CH2 TRP A 9 -4.434 -1.899 -3.092 1.00 0.00 C ATOM 0 H TRP A 9 0.803 -4.661 0.996 1.00 0.00 H new ATOM 0 HA TRP A 9 -0.234 -2.225 -0.281 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -1.205 -4.264 1.715 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -1.919 -2.664 1.730 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -2.422 -5.925 0.251 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -3.973 -5.873 -1.815 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -2.377 -0.886 -0.576 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -5.029 -3.905 -3.530 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -3.698 0.014 -2.450 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -5.003 -1.477 -3.907 1.00 0.00 H new ATOM 158 N THR A 10 0.504 -0.556 1.421 1.00 0.00 N ATOM 159 CA THR A 10 1.010 0.427 2.376 1.00 0.00 C ATOM 160 C THR A 10 0.017 1.568 2.578 1.00 0.00 C ATOM 161 O THR A 10 -0.673 1.973 1.645 1.00 0.00 O ATOM 162 CB THR A 10 2.352 0.985 1.900 1.00 0.00 C ATOM 163 OG1 THR A 10 2.989 0.077 1.019 1.00 0.00 O ATOM 164 CG2 THR A 10 3.314 1.278 3.031 1.00 0.00 C ATOM 0 H THR A 10 0.190 -0.162 0.534 1.00 0.00 H new ATOM 0 HA THR A 10 1.147 -0.078 3.332 1.00 0.00 H new ATOM 0 HB THR A 10 2.112 1.922 1.397 1.00 0.00 H new ATOM 0 HG1 THR A 10 2.529 0.084 0.154 1.00 0.00 H new ATOM 0 HG21 THR A 10 4.246 1.671 2.624 1.00 0.00 H new ATOM 0 HG22 THR A 10 2.873 2.014 3.703 1.00 0.00 H new ATOM 0 HG23 THR A 10 3.518 0.360 3.582 1.00 0.00 H new ATOM 172 N TRP A 11 -0.048 2.084 3.801 1.00 0.00 N ATOM 173 CA TRP A 11 -0.956 3.181 4.119 1.00 0.00 C ATOM 174 C TRP A 11 -0.259 4.527 3.955 1.00 0.00 C ATOM 175 O TRP A 11 0.503 4.953 4.822 1.00 0.00 O ATOM 176 CB TRP A 11 -1.485 3.040 5.548 1.00 0.00 C ATOM 177 CG TRP A 11 -2.482 4.095 5.919 1.00 0.00 C ATOM 178 CD1 TRP A 11 -2.244 5.228 6.642 1.00 0.00 C ATOM 179 CD2 TRP A 11 -3.876 4.115 5.588 1.00 0.00 C ATOM 180 NE1 TRP A 11 -3.403 5.952 6.781 1.00 0.00 N ATOM 181 CE2 TRP A 11 -4.419 5.290 6.143 1.00 0.00 C ATOM 182 CE3 TRP A 11 -4.720 3.255 4.876 1.00 0.00 C ATOM 183 CZ2 TRP A 11 -5.764 5.626 6.008 1.00 0.00 C ATOM 184 CZ3 TRP A 11 -6.054 3.591 4.743 1.00 0.00 C ATOM 185 CH2 TRP A 11 -6.564 4.767 5.306 1.00 0.00 C ATOM 0 H TRP A 11 0.516 1.761 4.587 1.00 0.00 H new ATOM 0 HA TRP A 11 -1.794 3.137 3.424 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -1.946 2.059 5.662 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -0.647 3.081 6.244 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -1.284 5.514 7.046 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -3.493 6.838 7.278 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -4.336 2.345 4.438 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -6.161 6.532 6.442 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -6.714 2.935 4.195 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -7.611 5.001 5.183 1.00 0.00 H new ATOM 196 N LYS A 12 -0.525 5.193 2.836 1.00 0.00 N ATOM 197 CA LYS A 12 0.078 6.492 2.558 1.00 0.00 C ATOM 198 C LYS A 12 -0.484 7.089 1.272 1.00 0.00 C ATOM 199 O LYS A 12 -0.174 6.627 0.174 1.00 0.00 O ATOM 200 CB LYS A 12 1.598 6.358 2.452 1.00 0.00 C ATOM 201 CG LYS A 12 2.350 7.606 2.883 1.00 0.00 C ATOM 202 CD LYS A 12 2.209 7.854 4.376 1.00 0.00 C ATOM 203 CE LYS A 12 2.143 9.340 4.690 1.00 0.00 C ATOM 204 NZ LYS A 12 2.456 9.621 6.118 1.00 0.00 N1+ ATOM 0 H LYS A 12 -1.154 4.855 2.107 1.00 0.00 H new ATOM 0 HA LYS A 12 -0.164 7.162 3.383 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.924 5.518 3.065 1.00 0.00 H new ATOM 0 HB3 LYS A 12 1.863 6.122 1.421 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.405 7.503 2.628 1.00 0.00 H new ATOM 0 HG3 LYS A 12 1.972 8.468 2.333 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.308 7.363 4.744 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.053 7.407 4.901 1.00 0.00 H new ATOM 0 HE2 LYS A 12 2.845 9.877 4.052 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.147 9.716 4.456 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 2.400 10.645 6.291 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 1.771 9.129 6.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.416 9.285 6.336 1.00 0.00 H new HETATM 218 N NH2 A 13 -1.215 8.191 1.391 1.00 0.00 N TER 219 NH2 A 13