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+ 161:sc= 1.76 (180deg=1.3) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot -28:sc= 0.432 USER MOD Single : A 6 ASN : amide:sc= -0.327 X(o=-0.33,f=0) USER MOD Single : A 8 LYS NZ :NH3+ 167:sc= -0.0617 (180deg=-0.369) 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 -5.017 6.549 2.963 1.00 0.00 N ATOM 2 CA SER A 1 -5.569 5.415 2.175 1.00 0.00 C ATOM 3 C SER A 1 -4.545 4.297 2.026 1.00 0.00 C ATOM 4 O SER A 1 -3.446 4.368 2.575 1.00 0.00 O ATOM 5 CB SER A 1 -5.988 5.934 0.797 1.00 0.00 C ATOM 6 OG SER A 1 -7.350 6.325 0.791 1.00 0.00 O ATOM 0 H1 SER A 1 -5.583 7.403 2.785 1.00 0.00 H new ATOM 0 H2 SER A 1 -5.051 6.317 3.976 1.00 0.00 H new ATOM 0 H3 SER A 1 -4.031 6.721 2.680 1.00 0.00 H new ATOM 0 HA SER A 1 -6.431 5.003 2.699 1.00 0.00 H new ATOM 0 HB2 SER A 1 -5.362 6.782 0.519 1.00 0.00 H new ATOM 0 HB3 SER A 1 -5.826 5.159 0.048 1.00 0.00 H new ATOM 0 HG SER A 1 -7.592 6.654 -0.100 1.00 0.00 H new ATOM 14 N TRP A 2 -4.918 3.262 1.283 1.00 0.00 N ATOM 15 CA TRP A 2 -4.041 2.121 1.063 1.00 0.00 C ATOM 16 C TRP A 2 -3.527 2.090 -0.371 1.00 0.00 C ATOM 17 O TRP A 2 -4.300 2.187 -1.324 1.00 0.00 O ATOM 18 CB TRP A 2 -4.786 0.826 1.375 1.00 0.00 C ATOM 19 CG TRP A 2 -4.880 0.565 2.840 1.00 0.00 C ATOM 20 CD1 TRP A 2 -6.005 0.521 3.611 1.00 0.00 C ATOM 21 CD2 TRP A 2 -3.784 0.333 3.714 1.00 0.00 C ATOM 22 NE1 TRP A 2 -5.666 0.258 4.919 1.00 0.00 N ATOM 23 CE2 TRP A 2 -4.303 0.140 5.005 1.00 0.00 C ATOM 24 CE3 TRP A 2 -2.409 0.265 3.518 1.00 0.00 C ATOM 25 CZ2 TRP A 2 -3.483 -0.116 6.101 1.00 0.00 C ATOM 26 CZ3 TRP A 2 -1.597 0.014 4.598 1.00 0.00 C ATOM 27 CH2 TRP A 2 -2.133 -0.175 5.880 1.00 0.00 C ATOM 0 H TRP A 2 -5.825 3.190 0.822 1.00 0.00 H new ATOM 0 HA TRP A 2 -3.184 2.218 1.729 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -5.789 0.876 0.952 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -4.278 -0.008 0.892 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -7.011 0.670 3.249 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -6.321 0.166 5.696 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -1.987 0.407 2.534 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -3.896 -0.262 7.088 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -0.528 -0.039 4.457 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -1.469 -0.371 6.709 1.00 0.00 H new ATOM 38 N THR A 3 -2.217 1.939 -0.512 1.00 0.00 N ATOM 39 CA THR A 3 -1.586 1.874 -1.821 1.00 0.00 C ATOM 40 C THR A 3 -0.801 0.577 -1.945 1.00 0.00 C ATOM 41 O THR A 3 -0.007 0.240 -1.066 1.00 0.00 O ATOM 42 CB THR A 3 -0.662 3.074 -2.031 1.00 0.00 C ATOM 43 OG1 THR A 3 0.378 3.082 -1.068 1.00 0.00 O ATOM 44 CG2 THR A 3 -1.380 4.403 -1.942 1.00 0.00 C ATOM 0 H THR A 3 -1.568 1.859 0.271 1.00 0.00 H new ATOM 0 HA THR A 3 -2.360 1.900 -2.588 1.00 0.00 H new ATOM 0 HB THR A 3 -0.265 2.960 -3.040 1.00 0.00 H new ATOM 0 HG1 THR A 3 0.072 2.633 -0.252 1.00 0.00 H new ATOM 0 HG21 THR A 3 -0.668 5.213 -2.100 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.157 4.449 -2.705 1.00 0.00 H new ATOM 0 HG23 THR A 3 -1.834 4.506 -0.956 1.00 0.00 H new ATOM 52 N TRP A 4 -1.030 -0.159 -3.024 1.00 0.00 N ATOM 53 CA TRP A 4 -0.345 -1.421 -3.226 1.00 0.00 C ATOM 54 C TRP A 4 0.948 -1.201 -4.006 1.00 0.00 C ATOM 55 O TRP A 4 0.948 -0.587 -5.073 1.00 0.00 O ATOM 56 CB TRP A 4 -1.300 -2.363 -3.961 1.00 0.00 C ATOM 57 CG TRP A 4 -0.664 -3.566 -4.574 1.00 0.00 C ATOM 58 CD1 TRP A 4 0.029 -3.615 -5.743 1.00 0.00 C ATOM 59 CD2 TRP A 4 -0.692 -4.898 -4.060 1.00 0.00 C ATOM 60 NE1 TRP A 4 0.434 -4.905 -5.995 1.00 0.00 N ATOM 61 CE2 TRP A 4 0.003 -5.712 -4.971 1.00 0.00 C ATOM 62 CE3 TRP A 4 -1.238 -5.478 -2.915 1.00 0.00 C ATOM 63 CZ2 TRP A 4 0.161 -7.082 -4.771 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -1.079 -6.836 -2.716 1.00 0.00 C ATOM 65 CH2 TRP A 4 -0.386 -7.625 -3.641 1.00 0.00 C ATOM 0 H TRP A 4 -1.681 0.097 -3.766 1.00 0.00 H new ATOM 0 HA TRP A 4 -0.066 -1.867 -2.272 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -2.067 -2.695 -3.261 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -1.806 -1.801 -4.746 1.00 0.00 H new ATOM 0 HD1 TRP A 4 0.231 -2.766 -6.380 1.00 0.00 H new ATOM 0 HE1 TRP A 4 0.967 -5.212 -6.809 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.775 -4.876 -2.197 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 0.696 -7.693 -5.483 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -1.496 -7.296 -1.832 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -0.281 -8.684 -3.459 1.00 0.00 H new ATOM 76 N GLU A 5 2.050 -1.699 -3.454 1.00 0.00 N ATOM 77 CA GLU A 5 3.358 -1.551 -4.084 1.00 0.00 C ATOM 78 C GLU A 5 4.219 -2.797 -3.900 1.00 0.00 C ATOM 79 O GLU A 5 4.129 -3.481 -2.882 1.00 0.00 O ATOM 80 CB GLU A 5 4.083 -0.332 -3.510 1.00 0.00 C ATOM 81 CG GLU A 5 4.892 0.434 -4.544 1.00 0.00 C ATOM 82 CD GLU A 5 4.679 1.933 -4.457 1.00 0.00 C ATOM 83 OE1 GLU A 5 3.790 2.448 -5.167 1.00 0.00 O ATOM 84 OE2 GLU A 5 5.400 2.591 -3.678 1.00 0.00 O1- ATOM 0 H GLU A 5 2.063 -2.209 -2.571 1.00 0.00 H new ATOM 0 HA GLU A 5 3.195 -1.411 -5.153 1.00 0.00 H new ATOM 0 HB2 GLU A 5 3.350 0.340 -3.063 1.00 0.00 H new ATOM 0 HB3 GLU A 5 4.747 -0.658 -2.709 1.00 0.00 H new ATOM 0 HG2 GLU A 5 5.951 0.213 -4.408 1.00 0.00 H new ATOM 0 HG3 GLU A 5 4.619 0.089 -5.541 1.00 0.00 H new ATOM 91 N ASN A 6 5.073 -3.067 -4.881 1.00 0.00 N ATOM 92 CA ASN A 6 5.983 -4.210 -4.825 1.00 0.00 C ATOM 93 C ASN A 6 5.276 -5.477 -4.353 1.00 0.00 C ATOM 94 O ASN A 6 5.862 -6.298 -3.646 1.00 0.00 O ATOM 95 CB ASN A 6 7.161 -3.897 -3.899 1.00 0.00 C ATOM 96 CG ASN A 6 8.486 -4.355 -4.476 1.00 0.00 C ATOM 97 OD1 ASN A 6 9.495 -3.656 -4.377 1.00 0.00 O ATOM 98 ND2 ASN A 6 8.491 -5.536 -5.084 1.00 0.00 N ATOM 0 H ASN A 6 5.156 -2.508 -5.730 1.00 0.00 H new ATOM 0 HA ASN A 6 6.348 -4.390 -5.836 1.00 0.00 H new ATOM 0 HB2 ASN A 6 7.200 -2.823 -3.715 1.00 0.00 H new ATOM 0 HB3 ASN A 6 7.001 -4.380 -2.935 1.00 0.00 H new ATOM 0 HD21 ASN A 6 9.354 -5.896 -5.491 1.00 0.00 H new ATOM 0 HD22 ASN A 6 7.632 -6.083 -5.143 1.00 0.00 H new ATOM 105 N GLY A 7 4.023 -5.639 -4.756 1.00 0.00 N ATOM 106 CA GLY A 7 3.273 -6.819 -4.372 1.00 0.00 C ATOM 107 C GLY A 7 2.783 -6.785 -2.932 1.00 0.00 C ATOM 108 O GLY A 7 2.478 -7.830 -2.358 1.00 0.00 O ATOM 0 H GLY A 7 3.513 -4.976 -5.340 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.416 -6.927 -5.037 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.899 -7.700 -4.514 1.00 0.00 H new ATOM 112 N LYS A 8 2.708 -5.594 -2.339 1.00 0.00 N ATOM 113 CA LYS A 8 2.253 -5.467 -0.954 1.00 0.00 C ATOM 114 C LYS A 8 1.414 -4.206 -0.746 1.00 0.00 C ATOM 115 O LYS A 8 1.506 -3.253 -1.516 1.00 0.00 O ATOM 116 CB LYS A 8 3.450 -5.467 0.002 1.00 0.00 C ATOM 117 CG LYS A 8 4.233 -4.161 0.015 1.00 0.00 C ATOM 118 CD LYS A 8 4.211 -3.506 1.389 1.00 0.00 C ATOM 119 CE LYS A 8 4.785 -4.424 2.456 1.00 0.00 C ATOM 120 NZ LYS A 8 6.078 -5.029 2.033 1.00 0.00 N1+ ATOM 0 H LYS A 8 2.953 -4.712 -2.789 1.00 0.00 H new ATOM 0 HA LYS A 8 1.620 -6.327 -0.737 1.00 0.00 H new ATOM 0 HB2 LYS A 8 3.096 -5.676 1.011 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.123 -6.279 -0.274 1.00 0.00 H new ATOM 0 HG2 LYS A 8 5.265 -4.352 -0.281 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.812 -3.477 -0.721 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.783 -2.579 1.360 1.00 0.00 H new ATOM 0 HD3 LYS A 8 3.187 -3.240 1.650 1.00 0.00 H new ATOM 0 HE2 LYS A 8 4.932 -3.861 3.378 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.069 -5.216 2.677 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 6.543 -5.465 2.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 5.901 -5.755 1.310 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 6.694 -4.290 1.639 1.00 0.00 H new ATOM 134 N TRP A 9 0.598 -4.213 0.307 1.00 0.00 N ATOM 135 CA TRP A 9 -0.258 -3.073 0.629 1.00 0.00 C ATOM 136 C TRP A 9 0.450 -2.127 1.597 1.00 0.00 C ATOM 137 O TRP A 9 0.920 -2.546 2.654 1.00 0.00 O ATOM 138 CB TRP A 9 -1.570 -3.565 1.248 1.00 0.00 C ATOM 139 CG TRP A 9 -2.617 -3.911 0.245 1.00 0.00 C ATOM 140 CD1 TRP A 9 -3.027 -5.160 -0.062 1.00 0.00 C ATOM 141 CD2 TRP A 9 -3.392 -3.016 -0.565 1.00 0.00 C ATOM 142 NE1 TRP A 9 -4.000 -5.121 -1.030 1.00 0.00 N ATOM 143 CE2 TRP A 9 -4.244 -3.812 -1.355 1.00 0.00 C ATOM 144 CE3 TRP A 9 -3.450 -1.625 -0.707 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -5.139 -3.266 -2.272 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -4.340 -1.085 -1.616 1.00 0.00 C ATOM 147 CH2 TRP A 9 -5.173 -1.903 -2.388 1.00 0.00 C ATOM 0 H TRP A 9 0.512 -4.998 0.953 1.00 0.00 H new ATOM 0 HA TRP A 9 -0.475 -2.531 -0.291 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -1.365 -4.442 1.862 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -1.958 -2.794 1.913 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -2.644 -6.063 0.390 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -4.464 -5.932 -1.439 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -2.811 -0.985 -0.117 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -5.782 -3.895 -2.869 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -4.394 -0.013 -1.733 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -5.857 -1.449 -3.090 1.00 0.00 H new ATOM 158 N THR A 10 0.525 -0.852 1.229 1.00 0.00 N ATOM 159 CA THR A 10 1.179 0.149 2.067 1.00 0.00 C ATOM 160 C THR A 10 0.269 1.353 2.293 1.00 0.00 C ATOM 161 O THR A 10 -0.502 1.732 1.413 1.00 0.00 O ATOM 162 CB THR A 10 2.492 0.602 1.428 1.00 0.00 C ATOM 163 OG1 THR A 10 2.991 -0.392 0.550 1.00 0.00 O ATOM 164 CG2 THR A 10 3.576 0.907 2.440 1.00 0.00 C ATOM 0 H THR A 10 0.142 -0.487 0.357 1.00 0.00 H new ATOM 0 HA THR A 10 1.391 -0.309 3.033 1.00 0.00 H new ATOM 0 HB THR A 10 2.251 1.519 0.890 1.00 0.00 H new ATOM 0 HG1 THR A 10 3.830 -0.083 0.150 1.00 0.00 H new ATOM 0 HG21 THR A 10 4.481 1.223 1.920 1.00 0.00 H new ATOM 0 HG22 THR A 10 3.241 1.705 3.103 1.00 0.00 H new ATOM 0 HG23 THR A 10 3.788 0.013 3.027 1.00 0.00 H new ATOM 172 N TRP A 11 0.367 1.954 3.475 1.00 0.00 N ATOM 173 CA TRP A 11 -0.446 3.118 3.808 1.00 0.00 C ATOM 174 C TRP A 11 0.269 4.406 3.412 1.00 0.00 C ATOM 175 O TRP A 11 1.166 4.871 4.116 1.00 0.00 O ATOM 176 CB TRP A 11 -0.769 3.137 5.304 1.00 0.00 C ATOM 177 CG TRP A 11 -1.612 4.305 5.717 1.00 0.00 C ATOM 178 CD1 TRP A 11 -1.174 5.480 6.256 1.00 0.00 C ATOM 179 CD2 TRP A 11 -3.039 4.410 5.628 1.00 0.00 C ATOM 180 NE1 TRP A 11 -2.239 6.310 6.507 1.00 0.00 N ATOM 181 CE2 TRP A 11 -3.395 5.677 6.130 1.00 0.00 C ATOM 182 CE3 TRP A 11 -4.051 3.559 5.171 1.00 0.00 C ATOM 183 CZ2 TRP A 11 -4.717 6.111 6.189 1.00 0.00 C ATOM 184 CZ3 TRP A 11 -5.363 3.992 5.231 1.00 0.00 C ATOM 185 CH2 TRP A 11 -5.685 5.258 5.736 1.00 0.00 C ATOM 0 H TRP A 11 1.000 1.655 4.217 1.00 0.00 H new ATOM 0 HA TRP A 11 -1.379 3.051 3.248 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -1.286 2.214 5.568 1.00 0.00 H new ATOM 0 HB3 TRP A 11 0.163 3.153 5.869 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -0.141 5.722 6.456 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -2.179 7.246 6.909 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -3.812 2.582 4.778 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -4.969 7.086 6.579 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -6.153 3.343 4.883 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -6.719 5.567 5.768 1.00 0.00 H new ATOM 196 N LYS A 12 -0.133 4.976 2.282 1.00 0.00 N ATOM 197 CA LYS A 12 0.470 6.209 1.792 1.00 0.00 C ATOM 198 C LYS A 12 -0.297 6.749 0.589 1.00 0.00 C ATOM 199 O LYS A 12 0.291 7.321 -0.329 1.00 0.00 O ATOM 200 CB LYS A 12 1.934 5.968 1.415 1.00 0.00 C ATOM 201 CG LYS A 12 2.862 7.100 1.825 1.00 0.00 C ATOM 202 CD LYS A 12 4.317 6.661 1.804 1.00 0.00 C ATOM 203 CE LYS A 12 5.245 7.787 2.229 1.00 0.00 C ATOM 204 NZ LYS A 12 6.432 7.279 2.970 1.00 0.00 N1+ ATOM 0 H LYS A 12 -0.874 4.604 1.688 1.00 0.00 H new ATOM 0 HA LYS A 12 0.425 6.950 2.590 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.273 5.044 1.882 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.004 5.824 0.337 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.726 7.946 1.151 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.599 7.444 2.825 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.450 5.808 2.469 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.583 6.328 0.801 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.575 8.337 1.348 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.698 8.490 2.857 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 7.040 8.078 3.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 6.119 6.776 3.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 6.968 6.628 2.362 1.00 0.00 H new HETATM 218 N NH2 A 13 -1.622 6.677 0.640 1.00 0.00 N TER 219 NH2 A 13