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+ 168:sc= 1.82 (180deg=1.41) USER MOD Single : A 1 SER OG : rot 180:sc= -0.168 USER MOD Single : A 3 THR OG1 : rot -50:sc= 0.387 USER MOD Single : A 6 ASN : amide:sc= 0.0594 X(o=0.059,f=0) USER MOD Single : A 8 LYS NZ :NH3+ 167:sc=-0.00604 (180deg=-0.127) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ -153:sc= -0.147 (180deg=-0.544) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -5.228 6.155 2.850 1.00 0.00 N ATOM 2 CA SER A 1 -5.565 5.155 1.802 1.00 0.00 C ATOM 3 C SER A 1 -4.520 4.049 1.739 1.00 0.00 C ATOM 4 O SER A 1 -3.498 4.105 2.422 1.00 0.00 O ATOM 5 CB SER A 1 -5.659 5.873 0.454 1.00 0.00 C ATOM 6 OG SER A 1 -6.081 4.986 -0.568 1.00 0.00 O ATOM 0 H1 SER A 1 -5.834 6.993 2.738 1.00 0.00 H new ATOM 0 H2 SER A 1 -5.384 5.738 3.790 1.00 0.00 H new ATOM 0 H3 SER A 1 -4.231 6.434 2.756 1.00 0.00 H new ATOM 0 HA SER A 1 -6.520 4.689 2.046 1.00 0.00 H new ATOM 0 HB2 SER A 1 -6.359 6.705 0.530 1.00 0.00 H new ATOM 0 HB3 SER A 1 -4.688 6.296 0.195 1.00 0.00 H new ATOM 0 HG SER A 1 -6.135 5.469 -1.419 1.00 0.00 H new ATOM 14 N TRP A 2 -4.787 3.041 0.917 1.00 0.00 N ATOM 15 CA TRP A 2 -3.876 1.914 0.763 1.00 0.00 C ATOM 16 C TRP A 2 -3.189 1.942 -0.596 1.00 0.00 C ATOM 17 O TRP A 2 -3.840 2.076 -1.632 1.00 0.00 O ATOM 18 CB TRP A 2 -4.640 0.602 0.930 1.00 0.00 C ATOM 19 CG TRP A 2 -4.979 0.317 2.355 1.00 0.00 C ATOM 20 CD1 TRP A 2 -6.220 0.226 2.915 1.00 0.00 C ATOM 21 CD2 TRP A 2 -4.045 0.105 3.407 1.00 0.00 C ATOM 22 NE1 TRP A 2 -6.108 -0.044 4.259 1.00 0.00 N ATOM 23 CE2 TRP A 2 -4.778 -0.122 4.584 1.00 0.00 C ATOM 24 CE3 TRP A 2 -2.655 0.082 3.459 1.00 0.00 C ATOM 25 CZ2 TRP A 2 -4.158 -0.369 5.807 1.00 0.00 C ATOM 26 CZ3 TRP A 2 -2.040 -0.160 4.664 1.00 0.00 C ATOM 27 CH2 TRP A 2 -2.788 -0.384 5.828 1.00 0.00 C ATOM 0 H TRP A 2 -5.630 2.981 0.345 1.00 0.00 H new ATOM 0 HA TRP A 2 -3.109 1.991 1.534 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -5.557 0.642 0.342 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -4.041 -0.217 0.531 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -7.151 0.348 2.382 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -6.886 -0.166 4.907 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -2.069 0.251 2.568 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -4.735 -0.542 6.704 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -0.961 -0.178 4.715 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -2.275 -0.572 6.759 1.00 0.00 H new ATOM 38 N THR A 3 -1.870 1.801 -0.583 1.00 0.00 N ATOM 39 CA THR A 3 -1.087 1.793 -1.809 1.00 0.00 C ATOM 40 C THR A 3 -0.446 0.426 -2.002 1.00 0.00 C ATOM 41 O THR A 3 0.191 -0.103 -1.092 1.00 0.00 O ATOM 42 CB THR A 3 -0.010 2.878 -1.765 1.00 0.00 C ATOM 43 OG1 THR A 3 0.977 2.566 -0.797 1.00 0.00 O ATOM 44 CG2 THR A 3 -0.557 4.251 -1.437 1.00 0.00 C ATOM 0 H THR A 3 -1.319 1.690 0.268 1.00 0.00 H new ATOM 0 HA THR A 3 -1.750 2.000 -2.649 1.00 0.00 H new ATOM 0 HB THR A 3 0.415 2.904 -2.768 1.00 0.00 H new ATOM 0 HG1 THR A 3 0.543 2.344 0.053 1.00 0.00 H new ATOM 0 HG21 THR A 3 0.259 4.974 -1.422 1.00 0.00 H new ATOM 0 HG22 THR A 3 -1.286 4.543 -2.193 1.00 0.00 H new ATOM 0 HG23 THR A 3 -1.039 4.227 -0.459 1.00 0.00 H new ATOM 52 N TRP A 4 -0.623 -0.150 -3.182 1.00 0.00 N ATOM 53 CA TRP A 4 -0.069 -1.458 -3.474 1.00 0.00 C ATOM 54 C TRP A 4 1.195 -1.314 -4.318 1.00 0.00 C ATOM 55 O TRP A 4 1.192 -0.629 -5.341 1.00 0.00 O ATOM 56 CB TRP A 4 -1.145 -2.274 -4.192 1.00 0.00 C ATOM 57 CG TRP A 4 -0.658 -3.506 -4.875 1.00 0.00 C ATOM 58 CD1 TRP A 4 -0.207 -3.600 -6.154 1.00 0.00 C ATOM 59 CD2 TRP A 4 -0.600 -4.822 -4.324 1.00 0.00 C ATOM 60 NE1 TRP A 4 0.126 -4.903 -6.441 1.00 0.00 N ATOM 61 CE2 TRP A 4 -0.105 -5.672 -5.328 1.00 0.00 C ATOM 62 CE3 TRP A 4 -0.918 -5.361 -3.076 1.00 0.00 C ATOM 63 CZ2 TRP A 4 0.075 -7.037 -5.122 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -0.737 -6.714 -2.869 1.00 0.00 C ATOM 65 CH2 TRP A 4 -0.245 -7.540 -3.888 1.00 0.00 C ATOM 0 H TRP A 4 -1.146 0.270 -3.950 1.00 0.00 H new ATOM 0 HA TRP A 4 0.218 -1.974 -2.558 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -1.908 -2.558 -3.467 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -1.630 -1.636 -4.931 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -0.123 -2.773 -6.843 1.00 0.00 H new ATOM 0 HE1 TRP A 4 0.485 -5.242 -7.333 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.299 -4.731 -2.286 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 0.453 -7.676 -5.906 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -0.978 -7.142 -1.907 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -0.115 -8.595 -3.697 1.00 0.00 H new ATOM 76 N GLU A 5 2.281 -1.944 -3.874 1.00 0.00 N ATOM 77 CA GLU A 5 3.549 -1.855 -4.588 1.00 0.00 C ATOM 78 C GLU A 5 4.313 -3.177 -4.588 1.00 0.00 C ATOM 79 O GLU A 5 4.697 -3.688 -3.536 1.00 0.00 O ATOM 80 CB GLU A 5 4.420 -0.758 -3.973 1.00 0.00 C ATOM 81 CG GLU A 5 5.533 -0.279 -4.892 1.00 0.00 C ATOM 82 CD GLU A 5 6.902 -0.369 -4.247 1.00 0.00 C ATOM 83 OE1 GLU A 5 7.533 -1.443 -4.340 1.00 0.00 O ATOM 84 OE2 GLU A 5 7.344 0.635 -3.650 1.00 0.00 O1- ATOM 0 H GLU A 5 2.307 -2.517 -3.030 1.00 0.00 H new ATOM 0 HA GLU A 5 3.317 -1.611 -5.625 1.00 0.00 H new ATOM 0 HB2 GLU A 5 3.789 0.090 -3.708 1.00 0.00 H new ATOM 0 HB3 GLU A 5 4.859 -1.130 -3.047 1.00 0.00 H new ATOM 0 HG2 GLU A 5 5.526 -0.874 -5.805 1.00 0.00 H new ATOM 0 HG3 GLU A 5 5.340 0.754 -5.183 1.00 0.00 H new ATOM 91 N ASN A 6 4.559 -3.702 -5.782 1.00 0.00 N ATOM 92 CA ASN A 6 5.314 -4.942 -5.951 1.00 0.00 C ATOM 93 C ASN A 6 4.874 -6.043 -4.985 1.00 0.00 C ATOM 94 O ASN A 6 5.702 -6.828 -4.520 1.00 0.00 O ATOM 95 CB ASN A 6 6.809 -4.668 -5.775 1.00 0.00 C ATOM 96 CG ASN A 6 7.650 -5.350 -6.836 1.00 0.00 C ATOM 97 OD1 ASN A 6 8.487 -4.718 -7.482 1.00 0.00 O ATOM 98 ND2 ASN A 6 7.432 -6.646 -7.023 1.00 0.00 N ATOM 0 H ASN A 6 4.244 -3.285 -6.658 1.00 0.00 H new ATOM 0 HA ASN A 6 5.112 -5.302 -6.960 1.00 0.00 H new ATOM 0 HB2 ASN A 6 6.985 -3.593 -5.811 1.00 0.00 H new ATOM 0 HB3 ASN A 6 7.125 -5.010 -4.789 1.00 0.00 H new ATOM 0 HD21 ASN A 6 7.968 -7.157 -7.724 1.00 0.00 H new ATOM 0 HD22 ASN A 6 6.729 -7.130 -6.465 1.00 0.00 H new ATOM 105 N GLY A 7 3.578 -6.122 -4.701 1.00 0.00 N ATOM 106 CA GLY A 7 3.094 -7.164 -3.813 1.00 0.00 C ATOM 107 C GLY A 7 2.962 -6.736 -2.362 1.00 0.00 C ATOM 108 O GLY A 7 2.947 -7.585 -1.470 1.00 0.00 O ATOM 0 H GLY A 7 2.862 -5.493 -5.064 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.122 -7.506 -4.169 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.772 -8.016 -3.868 1.00 0.00 H new ATOM 112 N LYS A 8 2.876 -5.434 -2.105 1.00 0.00 N ATOM 113 CA LYS A 8 2.757 -4.956 -0.729 1.00 0.00 C ATOM 114 C LYS A 8 1.808 -3.765 -0.602 1.00 0.00 C ATOM 115 O LYS A 8 1.903 -2.793 -1.351 1.00 0.00 O ATOM 116 CB LYS A 8 4.135 -4.578 -0.184 1.00 0.00 C ATOM 117 CG LYS A 8 5.096 -5.753 -0.094 1.00 0.00 C ATOM 118 CD LYS A 8 5.893 -5.725 1.201 1.00 0.00 C ATOM 119 CE LYS A 8 5.087 -6.280 2.364 1.00 0.00 C ATOM 120 NZ LYS A 8 4.934 -7.759 2.279 1.00 0.00 N1+ ATOM 0 H LYS A 8 2.886 -4.702 -2.816 1.00 0.00 H new ATOM 0 HA LYS A 8 2.335 -5.773 -0.143 1.00 0.00 H new ATOM 0 HB2 LYS A 8 4.571 -3.810 -0.823 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.017 -4.139 0.807 1.00 0.00 H new ATOM 0 HG2 LYS A 8 4.537 -6.687 -0.158 1.00 0.00 H new ATOM 0 HG3 LYS A 8 5.779 -5.731 -0.943 1.00 0.00 H new ATOM 0 HD2 LYS A 8 6.807 -6.307 1.080 1.00 0.00 H new ATOM 0 HD3 LYS A 8 6.194 -4.701 1.422 1.00 0.00 H new ATOM 0 HE2 LYS A 8 5.577 -6.019 3.302 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.102 -5.813 2.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 4.577 -8.124 3.185 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 4.261 -7.995 1.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 5.856 -8.192 2.070 1.00 0.00 H new ATOM 134 N TRP A 9 0.905 -3.851 0.375 1.00 0.00 N ATOM 135 CA TRP A 9 -0.060 -2.786 0.645 1.00 0.00 C ATOM 136 C TRP A 9 0.484 -1.846 1.721 1.00 0.00 C ATOM 137 O TRP A 9 0.877 -2.292 2.799 1.00 0.00 O ATOM 138 CB TRP A 9 -1.389 -3.389 1.111 1.00 0.00 C ATOM 139 CG TRP A 9 -2.301 -3.786 -0.001 1.00 0.00 C ATOM 140 CD1 TRP A 9 -2.704 -5.047 -0.281 1.00 0.00 C ATOM 141 CD2 TRP A 9 -2.937 -2.932 -0.962 1.00 0.00 C ATOM 142 NE1 TRP A 9 -3.538 -5.051 -1.372 1.00 0.00 N ATOM 143 CE2 TRP A 9 -3.698 -3.762 -1.809 1.00 0.00 C ATOM 144 CE3 TRP A 9 -2.934 -1.553 -1.197 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -4.447 -3.259 -2.870 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -3.680 -1.056 -2.250 1.00 0.00 C ATOM 147 CH2 TRP A 9 -4.426 -1.907 -3.075 1.00 0.00 C ATOM 0 H TRP A 9 0.822 -4.655 0.997 1.00 0.00 H new ATOM 0 HA TRP A 9 -0.225 -2.221 -0.272 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -1.182 -4.264 1.727 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -1.901 -2.666 1.746 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -2.411 -5.926 0.275 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -3.968 -5.877 -1.788 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -2.360 -0.889 -0.568 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -5.023 -3.913 -3.508 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -3.687 0.007 -2.440 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -4.997 -1.487 -3.890 1.00 0.00 H new ATOM 158 N THR A 10 0.511 -0.549 1.427 1.00 0.00 N ATOM 159 CA THR A 10 1.016 0.436 2.380 1.00 0.00 C ATOM 160 C THR A 10 0.017 1.570 2.587 1.00 0.00 C ATOM 161 O THR A 10 -0.660 1.992 1.651 1.00 0.00 O ATOM 162 CB THR A 10 2.352 1.002 1.897 1.00 0.00 C ATOM 163 OG1 THR A 10 2.991 0.097 1.014 1.00 0.00 O ATOM 164 CG2 THR A 10 3.317 1.302 3.024 1.00 0.00 C ATOM 0 H THR A 10 0.191 -0.157 0.542 1.00 0.00 H new ATOM 0 HA THR A 10 1.162 -0.068 3.335 1.00 0.00 H new ATOM 0 HB THR A 10 2.104 1.936 1.393 1.00 0.00 H new ATOM 0 HG1 THR A 10 3.843 0.478 0.715 1.00 0.00 H new ATOM 0 HG21 THR A 10 4.244 1.700 2.613 1.00 0.00 H new ATOM 0 HG22 THR A 10 2.874 2.036 3.697 1.00 0.00 H new ATOM 0 HG23 THR A 10 3.529 0.386 3.575 1.00 0.00 H new ATOM 172 N TRP A 11 -0.068 2.065 3.818 1.00 0.00 N ATOM 173 CA TRP A 11 -0.983 3.154 4.142 1.00 0.00 C ATOM 174 C TRP A 11 -0.303 4.506 3.955 1.00 0.00 C ATOM 175 O TRP A 11 0.504 4.925 4.784 1.00 0.00 O ATOM 176 CB TRP A 11 -1.488 3.019 5.580 1.00 0.00 C ATOM 177 CG TRP A 11 -2.485 4.072 5.959 1.00 0.00 C ATOM 178 CD1 TRP A 11 -2.250 5.191 6.704 1.00 0.00 C ATOM 179 CD2 TRP A 11 -3.875 4.104 5.612 1.00 0.00 C ATOM 180 NE1 TRP A 11 -3.408 5.918 6.841 1.00 0.00 N ATOM 181 CE2 TRP A 11 -4.419 5.272 6.180 1.00 0.00 C ATOM 182 CE3 TRP A 11 -4.713 3.260 4.875 1.00 0.00 C ATOM 183 CZ2 TRP A 11 -5.761 5.615 6.035 1.00 0.00 C ATOM 184 CZ3 TRP A 11 -6.044 3.603 4.733 1.00 0.00 C ATOM 185 CH2 TRP A 11 -6.557 4.772 5.309 1.00 0.00 C ATOM 0 H TRP A 11 0.485 1.730 4.607 1.00 0.00 H new ATOM 0 HA TRP A 11 -1.833 3.095 3.462 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -1.942 2.036 5.708 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -0.639 3.070 6.262 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -1.294 5.465 7.124 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -3.500 6.796 7.352 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -4.327 2.357 4.425 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -6.159 6.515 6.480 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -6.700 2.958 4.168 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -7.602 5.013 5.177 1.00 0.00 H new ATOM 196 N LYS A 12 -0.634 5.183 2.861 1.00 0.00 N ATOM 197 CA LYS A 12 -0.053 6.488 2.567 1.00 0.00 C ATOM 198 C LYS A 12 -0.667 7.085 1.305 1.00 0.00 C ATOM 199 O LYS A 12 -0.815 6.403 0.291 1.00 0.00 O ATOM 200 CB LYS A 12 1.463 6.365 2.403 1.00 0.00 C ATOM 201 CG LYS A 12 2.233 7.550 2.963 1.00 0.00 C ATOM 202 CD LYS A 12 3.401 7.931 2.068 1.00 0.00 C ATOM 203 CE LYS A 12 3.711 9.416 2.157 1.00 0.00 C ATOM 204 NZ LYS A 12 2.591 10.249 1.638 1.00 0.00 N1+ ATOM 0 H LYS A 12 -1.300 4.851 2.164 1.00 0.00 H new ATOM 0 HA LYS A 12 -0.270 7.153 3.403 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.801 5.455 2.899 1.00 0.00 H new ATOM 0 HB3 LYS A 12 1.698 6.257 1.344 1.00 0.00 H new ATOM 0 HG2 LYS A 12 1.563 8.403 3.070 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.602 7.307 3.960 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.282 7.357 2.354 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.170 7.668 1.036 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.912 9.683 3.194 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.617 9.632 1.591 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 2.965 11.154 1.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 2.115 9.746 0.862 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 1.909 10.429 2.402 1.00 0.00 H new HETATM 218 N NH2 A 13 -0.928 8.387 1.322 1.00 0.00 N TER 219 NH2 A 13