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+ -135:sc= 0.432 (180deg=0.0121) USER MOD Single : A 1 SER OG : rot 180:sc= 0.132 USER MOD Single : A 3 THR OG1 : rot -142:sc= -1.02 USER MOD Single : A 6 ASN : amide:sc= -0.323 X(o=-0.32,f=-0.091) USER MOD Single : A 8 LYS NZ :NH3+ -134:sc= -0.217 (180deg=-3.16!) USER MOD Single : A 10 THR OG1 : rot 180:sc= -1 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 7.674 3.221 3.506 1.00 0.00 N ATOM 2 CA SER A 1 6.461 2.699 4.190 1.00 0.00 C ATOM 3 C SER A 1 5.499 2.060 3.195 1.00 0.00 C ATOM 4 O SER A 1 5.814 1.922 2.012 1.00 0.00 O ATOM 5 CB SER A 1 5.776 3.856 4.918 1.00 0.00 C ATOM 6 OG SER A 1 6.056 5.094 4.287 1.00 0.00 O ATOM 0 H1 SER A 1 8.521 2.948 4.045 1.00 0.00 H new ATOM 0 H2 SER A 1 7.731 2.822 2.547 1.00 0.00 H new ATOM 0 H3 SER A 1 7.620 4.258 3.447 1.00 0.00 H new ATOM 0 HA SER A 1 6.756 1.928 4.902 1.00 0.00 H new ATOM 0 HB2 SER A 1 4.699 3.690 4.938 1.00 0.00 H new ATOM 0 HB3 SER A 1 6.113 3.888 5.954 1.00 0.00 H new ATOM 0 HG SER A 1 5.605 5.817 4.771 1.00 0.00 H new ATOM 14 N TRP A 2 4.325 1.671 3.681 1.00 0.00 N ATOM 15 CA TRP A 2 3.316 1.046 2.834 1.00 0.00 C ATOM 16 C TRP A 2 2.172 2.014 2.551 1.00 0.00 C ATOM 17 O TRP A 2 1.888 2.900 3.357 1.00 0.00 O ATOM 18 CB TRP A 2 2.789 -0.230 3.495 1.00 0.00 C ATOM 19 CG TRP A 2 3.552 -1.447 3.071 1.00 0.00 C ATOM 20 CD1 TRP A 2 4.589 -2.039 3.732 1.00 0.00 C ATOM 21 CD2 TRP A 2 3.353 -2.207 1.874 1.00 0.00 C ATOM 22 NE1 TRP A 2 5.050 -3.119 3.017 1.00 0.00 N ATOM 23 CE2 TRP A 2 4.307 -3.242 1.872 1.00 0.00 C ATOM 24 CE3 TRP A 2 2.462 -2.113 0.802 1.00 0.00 C ATOM 25 CZ2 TRP A 2 4.393 -4.172 0.837 1.00 0.00 C ATOM 26 CZ3 TRP A 2 2.548 -3.031 -0.219 1.00 0.00 C ATOM 27 CH2 TRP A 2 3.508 -4.050 -0.200 1.00 0.00 C ATOM 0 H TRP A 2 4.049 1.778 4.657 1.00 0.00 H new ATOM 0 HA TRP A 2 3.779 0.782 1.883 1.00 0.00 H new ATOM 0 HB2 TRP A 2 2.848 -0.126 4.578 1.00 0.00 H new ATOM 0 HB3 TRP A 2 1.736 -0.358 3.244 1.00 0.00 H new ATOM 0 HD1 TRP A 2 4.989 -1.707 4.679 1.00 0.00 H new ATOM 0 HE1 TRP A 2 5.819 -3.729 3.294 1.00 0.00 H new ATOM 0 HE3 TRP A 2 1.717 -1.332 0.775 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 5.131 -4.960 0.853 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 1.862 -2.964 -1.051 1.00 0.00 H new ATOM 0 HH2 TRP A 2 3.551 -4.753 -1.019 1.00 0.00 H new ATOM 38 N THR A 3 1.520 1.849 1.401 1.00 0.00 N ATOM 39 CA THR A 3 0.413 2.728 1.033 1.00 0.00 C ATOM 40 C THR A 3 -0.889 1.947 0.911 1.00 0.00 C ATOM 41 O THR A 3 -0.999 1.023 0.109 1.00 0.00 O ATOM 42 CB THR A 3 0.718 3.441 -0.285 1.00 0.00 C ATOM 43 OG1 THR A 3 2.073 3.849 -0.332 1.00 0.00 O ATOM 44 CG2 THR A 3 -0.139 4.667 -0.515 1.00 0.00 C ATOM 0 H THR A 3 1.736 1.124 0.716 1.00 0.00 H new ATOM 0 HA THR A 3 0.296 3.470 1.823 1.00 0.00 H new ATOM 0 HB THR A 3 0.497 2.712 -1.065 1.00 0.00 H new ATOM 0 HG1 THR A 3 2.136 4.724 -0.770 1.00 0.00 H new ATOM 0 HG21 THR A 3 0.129 5.125 -1.467 1.00 0.00 H new ATOM 0 HG22 THR A 3 -1.190 4.378 -0.534 1.00 0.00 H new ATOM 0 HG23 THR A 3 0.026 5.383 0.291 1.00 0.00 H new ATOM 52 N TRP A 4 -1.874 2.329 1.713 1.00 0.00 N ATOM 53 CA TRP A 4 -3.173 1.668 1.705 1.00 0.00 C ATOM 54 C TRP A 4 -4.145 2.416 0.797 1.00 0.00 C ATOM 55 O TRP A 4 -4.401 3.604 0.996 1.00 0.00 O ATOM 56 CB TRP A 4 -3.724 1.608 3.131 1.00 0.00 C ATOM 57 CG TRP A 4 -4.817 0.624 3.333 1.00 0.00 C ATOM 58 CD1 TRP A 4 -5.976 0.832 3.998 1.00 0.00 C ATOM 59 CD2 TRP A 4 -4.836 -0.721 2.893 1.00 0.00 C ATOM 60 NE1 TRP A 4 -6.741 -0.312 3.982 1.00 0.00 N ATOM 61 CE2 TRP A 4 -6.053 -1.285 3.304 1.00 0.00 C ATOM 62 CE3 TRP A 4 -3.937 -1.490 2.183 1.00 0.00 C ATOM 63 CZ2 TRP A 4 -6.390 -2.603 3.019 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -4.261 -2.803 1.896 1.00 0.00 C ATOM 65 CH2 TRP A 4 -5.483 -3.349 2.314 1.00 0.00 C ATOM 0 H TRP A 4 -1.798 3.097 2.380 1.00 0.00 H new ATOM 0 HA TRP A 4 -3.054 0.655 1.321 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -2.907 1.368 3.812 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -4.089 2.597 3.407 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -6.260 1.760 4.472 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -7.664 -0.418 4.403 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -2.996 -1.073 1.857 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -7.331 -3.023 3.341 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -3.564 -3.416 1.343 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -5.713 -4.377 2.076 1.00 0.00 H new ATOM 76 N GLU A 5 -4.678 1.723 -0.205 1.00 0.00 N ATOM 77 CA GLU A 5 -5.611 2.339 -1.141 1.00 0.00 C ATOM 78 C GLU A 5 -6.756 1.396 -1.506 1.00 0.00 C ATOM 79 O GLU A 5 -6.548 0.366 -2.147 1.00 0.00 O ATOM 80 CB GLU A 5 -4.874 2.774 -2.410 1.00 0.00 C ATOM 81 CG GLU A 5 -4.347 4.198 -2.349 1.00 0.00 C ATOM 82 CD GLU A 5 -5.274 5.192 -3.020 1.00 0.00 C ATOM 83 OE1 GLU A 5 -5.919 4.819 -4.023 1.00 0.00 O ATOM 84 OE2 GLU A 5 -5.356 6.343 -2.544 1.00 0.00 O1- ATOM 0 H GLU A 5 -4.481 0.739 -0.389 1.00 0.00 H new ATOM 0 HA GLU A 5 -6.040 3.212 -0.649 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -4.041 2.094 -2.587 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -5.548 2.681 -3.262 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -4.206 4.485 -1.307 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -3.368 4.240 -2.827 1.00 0.00 H new ATOM 91 N ASN A 6 -7.968 1.774 -1.110 1.00 0.00 N ATOM 92 CA ASN A 6 -9.165 0.989 -1.406 1.00 0.00 C ATOM 93 C ASN A 6 -8.976 -0.499 -1.107 1.00 0.00 C ATOM 94 O ASN A 6 -9.352 -1.353 -1.912 1.00 0.00 O ATOM 95 CB ASN A 6 -9.565 1.178 -2.871 1.00 0.00 C ATOM 96 CG ASN A 6 -11.048 1.442 -3.030 1.00 0.00 C ATOM 97 OD1 ASN A 6 -11.718 0.817 -3.852 1.00 0.00 O ATOM 98 ND2 ASN A 6 -11.570 2.374 -2.240 1.00 0.00 N ATOM 0 H ASN A 6 -8.149 2.626 -0.579 1.00 0.00 H new ATOM 0 HA ASN A 6 -9.959 1.353 -0.754 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -9.002 2.010 -3.295 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -9.293 0.287 -3.438 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -12.564 2.596 -2.301 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -10.977 2.867 -1.573 1.00 0.00 H new ATOM 105 N GLY A 7 -8.414 -0.811 0.056 1.00 0.00 N ATOM 106 CA GLY A 7 -8.217 -2.198 0.428 1.00 0.00 C ATOM 107 C GLY A 7 -6.990 -2.826 -0.209 1.00 0.00 C ATOM 108 O GLY A 7 -6.876 -4.050 -0.261 1.00 0.00 O ATOM 0 H GLY A 7 -8.093 -0.131 0.745 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.129 -2.266 1.512 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.099 -2.772 0.143 1.00 0.00 H new ATOM 112 N LYS A 8 -6.069 -1.999 -0.698 1.00 0.00 N ATOM 113 CA LYS A 8 -4.860 -2.510 -1.331 1.00 0.00 C ATOM 114 C LYS A 8 -3.616 -1.776 -0.834 1.00 0.00 C ATOM 115 O LYS A 8 -3.630 -0.561 -0.646 1.00 0.00 O ATOM 116 CB LYS A 8 -4.977 -2.378 -2.850 1.00 0.00 C ATOM 117 CG LYS A 8 -3.908 -3.133 -3.625 1.00 0.00 C ATOM 118 CD LYS A 8 -3.694 -4.552 -3.102 1.00 0.00 C ATOM 119 CE LYS A 8 -5.004 -5.311 -2.934 1.00 0.00 C ATOM 120 NZ LYS A 8 -5.201 -5.778 -1.531 1.00 0.00 N1+ ATOM 0 H LYS A 8 -6.137 -0.982 -0.668 1.00 0.00 H new ATOM 0 HA LYS A 8 -4.755 -3.561 -1.063 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.958 -2.738 -3.160 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.926 -1.322 -3.117 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.190 -3.176 -4.677 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.968 -2.584 -3.569 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.047 -5.096 -3.790 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.176 -4.509 -2.144 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.836 -4.668 -3.223 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.016 -6.168 -3.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -5.512 -6.770 -1.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.305 -5.699 -1.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.924 -5.191 -1.068 1.00 0.00 H new ATOM 134 N TRP A 9 -2.544 -2.531 -0.623 1.00 0.00 N ATOM 135 CA TRP A 9 -1.283 -1.977 -0.146 1.00 0.00 C ATOM 136 C TRP A 9 -0.326 -1.707 -1.302 1.00 0.00 C ATOM 137 O TRP A 9 -0.263 -2.475 -2.261 1.00 0.00 O ATOM 138 CB TRP A 9 -0.643 -2.957 0.826 1.00 0.00 C ATOM 139 CG TRP A 9 -1.067 -2.762 2.228 1.00 0.00 C ATOM 140 CD1 TRP A 9 -1.635 -3.685 3.016 1.00 0.00 C ATOM 141 CD2 TRP A 9 -0.940 -1.579 3.001 1.00 0.00 C ATOM 142 NE1 TRP A 9 -1.878 -3.162 4.265 1.00 0.00 N ATOM 143 CE2 TRP A 9 -1.456 -1.857 4.277 1.00 0.00 C ATOM 144 CE3 TRP A 9 -0.438 -0.314 2.733 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -1.478 -0.901 5.289 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -0.459 0.633 3.728 1.00 0.00 C ATOM 147 CH2 TRP A 9 -0.975 0.338 4.994 1.00 0.00 C ATOM 0 H TRP A 9 -2.524 -3.539 -0.777 1.00 0.00 H new ATOM 0 HA TRP A 9 -1.488 -1.030 0.353 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -0.889 -3.973 0.519 1.00 0.00 H new ATOM 0 HB3 TRP A 9 0.441 -2.860 0.766 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -1.869 -4.695 2.714 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -2.300 -3.660 5.049 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -0.037 -0.077 1.758 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -1.876 -1.128 6.267 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -0.071 1.621 3.529 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -0.977 1.104 5.755 1.00 0.00 H new ATOM 158 N THR A 10 0.424 -0.616 -1.197 1.00 0.00 N ATOM 159 CA THR A 10 1.388 -0.250 -2.226 1.00 0.00 C ATOM 160 C THR A 10 2.758 0.005 -1.607 1.00 0.00 C ATOM 161 O THR A 10 2.898 0.830 -0.704 1.00 0.00 O ATOM 162 CB THR A 10 0.914 0.988 -2.991 1.00 0.00 C ATOM 163 OG1 THR A 10 -0.392 1.361 -2.590 1.00 0.00 O ATOM 164 CG2 THR A 10 0.893 0.783 -4.490 1.00 0.00 C ATOM 0 H THR A 10 0.382 0.030 -0.409 1.00 0.00 H new ATOM 0 HA THR A 10 1.472 -1.080 -2.927 1.00 0.00 H new ATOM 0 HB THR A 10 1.634 1.771 -2.752 1.00 0.00 H new ATOM 0 HG1 THR A 10 -0.674 2.155 -3.090 1.00 0.00 H new ATOM 0 HG21 THR A 10 0.548 1.695 -4.977 1.00 0.00 H new ATOM 0 HG22 THR A 10 1.897 0.543 -4.838 1.00 0.00 H new ATOM 0 HG23 THR A 10 0.218 -0.037 -4.736 1.00 0.00 H new ATOM 172 N TRP A 11 3.764 -0.712 -2.094 1.00 0.00 N ATOM 173 CA TRP A 11 5.120 -0.565 -1.581 1.00 0.00 C ATOM 174 C TRP A 11 5.900 0.476 -2.377 1.00 0.00 C ATOM 175 O TRP A 11 5.638 0.694 -3.560 1.00 0.00 O ATOM 176 CB TRP A 11 5.850 -1.908 -1.622 1.00 0.00 C ATOM 177 CG TRP A 11 7.263 -1.833 -1.130 1.00 0.00 C ATOM 178 CD1 TRP A 11 8.392 -2.169 -1.820 1.00 0.00 C ATOM 179 CD2 TRP A 11 7.697 -1.389 0.159 1.00 0.00 C ATOM 180 NE1 TRP A 11 9.502 -1.964 -1.036 1.00 0.00 N ATOM 181 CE2 TRP A 11 9.101 -1.485 0.184 1.00 0.00 C ATOM 182 CE3 TRP A 11 7.033 -0.920 1.296 1.00 0.00 C ATOM 183 CZ2 TRP A 11 9.851 -1.129 1.301 1.00 0.00 C ATOM 184 CZ3 TRP A 11 7.779 -0.567 2.403 1.00 0.00 C ATOM 185 CH2 TRP A 11 9.175 -0.672 2.400 1.00 0.00 C ATOM 0 H TRP A 11 3.666 -1.399 -2.841 1.00 0.00 H new ATOM 0 HA TRP A 11 5.053 -0.225 -0.548 1.00 0.00 H new ATOM 0 HB2 TRP A 11 5.301 -2.630 -1.018 1.00 0.00 H new ATOM 0 HB3 TRP A 11 5.849 -2.282 -2.646 1.00 0.00 H new ATOM 0 HD1 TRP A 11 8.410 -2.541 -2.834 1.00 0.00 H new ATOM 0 HE1 TRP A 11 10.467 -2.140 -1.316 1.00 0.00 H new ATOM 0 HE3 TRP A 11 5.956 -0.835 1.308 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 10.928 -1.210 1.301 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 7.276 -0.203 3.287 1.00 0.00 H new ATOM 0 HH2 TRP A 11 9.729 -0.387 3.282 1.00 0.00 H new ATOM 196 N LYS A 12 6.864 1.114 -1.718 1.00 0.00 N ATOM 197 CA LYS A 12 7.689 2.131 -2.361 1.00 0.00 C ATOM 198 C LYS A 12 8.673 2.740 -1.367 1.00 0.00 C ATOM 199 O LYS A 12 9.025 3.915 -1.468 1.00 0.00 O ATOM 200 CB LYS A 12 6.813 3.231 -2.966 1.00 0.00 C ATOM 201 CG LYS A 12 5.670 3.667 -2.061 1.00 0.00 C ATOM 202 CD LYS A 12 4.317 3.419 -2.709 1.00 0.00 C ATOM 203 CE LYS A 12 4.162 4.211 -3.997 1.00 0.00 C ATOM 204 NZ LYS A 12 3.516 5.532 -3.763 1.00 0.00 N1+ ATOM 0 H LYS A 12 7.092 0.944 -0.739 1.00 0.00 H new ATOM 0 HA LYS A 12 8.253 1.649 -3.159 1.00 0.00 H new ATOM 0 HB2 LYS A 12 7.436 4.096 -3.193 1.00 0.00 H new ATOM 0 HB3 LYS A 12 6.402 2.877 -3.912 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.726 3.126 -1.116 1.00 0.00 H new ATOM 0 HG3 LYS A 12 5.774 4.727 -1.828 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.202 2.356 -2.919 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.524 3.694 -2.014 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.142 4.361 -4.451 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.567 3.637 -4.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 3.429 6.041 -4.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 2.571 5.389 -3.354 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.097 6.091 -3.106 1.00 0.00 H new HETATM 218 N NH2 A 13 9.030 1.984 -0.335 1.00 0.00 N TER 219 NH2 A 13