USER MOD reduce.3.24.130724 H: found=0, std=0, add=96, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 96 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 Set 1.1: A 4 ASN : amide:sc= 1.13 X(o=2.2,f=1.9) USER MOD Set 1.2: A 7 THR OG1 : rot -172:sc= 1.04 USER MOD Single : A 1 LYS N :NH3+ 140:sc= 0.0359 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0198) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 63:sc= 0.214 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -9.300 2.180 -1.332 1.00 0.00 N ATOM 2 CA LYS A 1 -7.933 1.632 -1.432 1.00 0.00 C ATOM 3 C LYS A 1 -6.922 2.750 -1.635 1.00 0.00 C ATOM 4 O LYS A 1 -7.231 3.707 -2.341 1.00 0.00 O ATOM 5 CB LYS A 1 -7.813 0.552 -2.522 1.00 0.00 C ATOM 6 CG LYS A 1 -7.960 0.989 -3.988 1.00 0.00 C ATOM 7 CD LYS A 1 -7.899 -0.232 -4.929 1.00 0.00 C ATOM 8 CE LYS A 1 -9.082 -1.207 -4.782 1.00 0.00 C ATOM 9 NZ LYS A 1 -10.373 -0.581 -5.154 1.00 0.00 N ATOM 0 H1 LYS A 1 -9.960 1.562 -1.845 1.00 0.00 H new ATOM 0 H2 LYS A 1 -9.581 2.233 -0.332 1.00 0.00 H new ATOM 0 H3 LYS A 1 -9.323 3.133 -1.749 1.00 0.00 H new ATOM 0 HA LYS A 1 -7.709 1.138 -0.487 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -6.840 0.073 -2.412 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -8.567 -0.209 -2.323 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -8.907 1.512 -4.124 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -7.168 1.692 -4.244 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -7.860 0.120 -5.960 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -6.972 -0.774 -4.742 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -8.910 -2.081 -5.410 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -9.134 -1.559 -3.752 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -11.133 -1.288 -5.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -10.576 0.207 -4.506 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -10.317 -0.222 -6.129 1.00 0.00 H new ATOM 25 N THR A 2 -5.738 2.606 -1.042 1.00 0.00 N ATOM 26 CA THR A 2 -4.650 3.590 -1.052 1.00 0.00 C ATOM 27 C THR A 2 -3.331 2.884 -1.366 1.00 0.00 C ATOM 28 O THR A 2 -2.997 1.871 -0.742 1.00 0.00 O ATOM 29 CB THR A 2 -4.552 4.314 0.302 1.00 0.00 C ATOM 30 OG1 THR A 2 -5.829 4.751 0.713 1.00 0.00 O ATOM 31 CG2 THR A 2 -3.655 5.551 0.214 1.00 0.00 C ATOM 0 H THR A 2 -5.498 1.765 -0.518 1.00 0.00 H new ATOM 0 HA THR A 2 -4.858 4.336 -1.819 1.00 0.00 H new ATOM 0 HB THR A 2 -4.131 3.602 1.012 1.00 0.00 H new ATOM 0 HG1 THR A 2 -5.756 5.209 1.576 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.609 6.037 1.188 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.652 5.252 -0.090 1.00 0.00 H new ATOM 0 HG23 THR A 2 -4.064 6.246 -0.519 1.00 0.00 H new ATOM 39 N TRP A 3 -2.601 3.395 -2.362 1.00 0.00 N ATOM 40 CA TRP A 3 -1.298 2.871 -2.762 1.00 0.00 C ATOM 41 C TRP A 3 -0.265 3.079 -1.651 1.00 0.00 C ATOM 42 O TRP A 3 -0.249 4.129 -1.009 1.00 0.00 O ATOM 43 CB TRP A 3 -0.845 3.570 -4.049 1.00 0.00 C ATOM 44 CG TRP A 3 0.475 3.101 -4.577 1.00 0.00 C ATOM 45 CD1 TRP A 3 1.618 3.821 -4.591 1.00 0.00 C ATOM 46 CD2 TRP A 3 0.808 1.814 -5.178 1.00 0.00 C ATOM 47 NE1 TRP A 3 2.636 3.068 -5.144 1.00 0.00 N ATOM 48 CE2 TRP A 3 2.184 1.828 -5.547 1.00 0.00 C ATOM 49 CE3 TRP A 3 0.076 0.644 -5.465 1.00 0.00 C ATOM 50 CZ2 TRP A 3 2.799 0.744 -6.189 1.00 0.00 C ATOM 51 CZ3 TRP A 3 0.678 -0.449 -6.115 1.00 0.00 C ATOM 52 CH2 TRP A 3 2.034 -0.398 -6.483 1.00 0.00 C ATOM 0 H TRP A 3 -2.905 4.194 -2.918 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.386 1.800 -2.942 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.604 3.418 -4.817 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.788 4.643 -3.864 1.00 0.00 H new ATOM 0 HD1 TRP A 3 1.721 4.832 -4.225 1.00 0.00 H new ATOM 0 HE1 TRP A 3 3.600 3.388 -5.242 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -0.964 0.586 -5.181 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 3.845 0.786 -6.454 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 0.095 -1.332 -6.332 1.00 0.00 H new ATOM 0 HH2 TRP A 3 2.488 -1.236 -6.991 1.00 0.00 H new ATOM 63 N ASN A 4 0.626 2.101 -1.462 1.00 0.00 N ATOM 64 CA ASN A 4 1.690 2.147 -0.468 1.00 0.00 C ATOM 65 C ASN A 4 3.074 2.078 -1.147 1.00 0.00 C ATOM 66 O ASN A 4 3.611 0.979 -1.325 1.00 0.00 O ATOM 67 CB ASN A 4 1.453 1.035 0.564 1.00 0.00 C ATOM 68 CG ASN A 4 2.341 1.239 1.779 1.00 0.00 C ATOM 69 OD1 ASN A 4 2.238 2.228 2.483 1.00 0.00 O ATOM 70 ND2 ASN A 4 3.266 0.344 2.048 1.00 0.00 N ATOM 0 H ASN A 4 0.623 1.240 -2.009 1.00 0.00 H new ATOM 0 HA ASN A 4 1.676 3.097 0.066 1.00 0.00 H new ATOM 0 HB2 ASN A 4 0.406 1.030 0.868 1.00 0.00 H new ATOM 0 HB3 ASN A 4 1.659 0.064 0.115 1.00 0.00 H new ATOM 0 HD21 ASN A 4 3.892 0.480 2.842 1.00 0.00 H new ATOM 0 HD22 ASN A 4 3.358 -0.486 1.463 1.00 0.00 H new ATOM 77 N PRO A 5 3.679 3.229 -1.522 1.00 0.00 N ATOM 78 CA PRO A 5 4.993 3.285 -2.173 1.00 0.00 C ATOM 79 C PRO A 5 6.108 2.547 -1.421 1.00 0.00 C ATOM 80 O PRO A 5 7.040 2.054 -2.048 1.00 0.00 O ATOM 81 CB PRO A 5 5.344 4.774 -2.292 1.00 0.00 C ATOM 82 CG PRO A 5 3.997 5.486 -2.244 1.00 0.00 C ATOM 83 CD PRO A 5 3.140 4.574 -1.369 1.00 0.00 C ATOM 0 HA PRO A 5 4.925 2.778 -3.135 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.993 5.096 -1.477 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.872 4.985 -3.222 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.086 6.484 -1.816 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.570 5.603 -3.240 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.176 4.890 -0.327 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.095 4.611 -1.677 1.00 0.00 H new ATOM 91 N ALA A 6 6.000 2.448 -0.089 1.00 0.00 N ATOM 92 CA ALA A 6 6.969 1.775 0.774 1.00 0.00 C ATOM 93 C ALA A 6 7.071 0.257 0.520 1.00 0.00 C ATOM 94 O ALA A 6 8.099 -0.340 0.830 1.00 0.00 O ATOM 95 CB ALA A 6 6.602 2.058 2.240 1.00 0.00 C ATOM 0 H ALA A 6 5.215 2.845 0.427 1.00 0.00 H new ATOM 0 HA ALA A 6 7.955 2.176 0.540 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.317 1.562 2.896 1.00 0.00 H new ATOM 0 HB2 ALA A 6 6.629 3.133 2.421 1.00 0.00 H new ATOM 0 HB3 ALA A 6 5.600 1.681 2.444 1.00 0.00 H new ATOM 101 N THR A 7 6.019 -0.363 -0.037 1.00 0.00 N ATOM 102 CA THR A 7 5.954 -1.807 -0.332 1.00 0.00 C ATOM 103 C THR A 7 5.611 -2.121 -1.789 1.00 0.00 C ATOM 104 O THR A 7 5.950 -3.204 -2.259 1.00 0.00 O ATOM 105 CB THR A 7 4.924 -2.521 0.557 1.00 0.00 C ATOM 106 OG1 THR A 7 3.653 -1.912 0.430 1.00 0.00 O ATOM 107 CG2 THR A 7 5.308 -2.534 2.036 1.00 0.00 C ATOM 0 H THR A 7 5.169 0.135 -0.302 1.00 0.00 H new ATOM 0 HA THR A 7 6.960 -2.172 -0.126 1.00 0.00 H new ATOM 0 HB THR A 7 4.897 -3.553 0.208 1.00 0.00 H new ATOM 0 HG1 THR A 7 3.040 -2.293 1.093 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.538 -3.053 2.607 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.261 -3.048 2.160 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.399 -1.510 2.397 1.00 0.00 H new ATOM 115 N GLY A 8 4.939 -1.211 -2.505 1.00 0.00 N ATOM 116 CA GLY A 8 4.564 -1.394 -3.906 1.00 0.00 C ATOM 117 C GLY A 8 3.265 -2.182 -4.104 1.00 0.00 C ATOM 118 O GLY A 8 3.172 -2.974 -5.040 1.00 0.00 O ATOM 0 H GLY A 8 4.638 -0.316 -2.119 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.459 -0.415 -4.374 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.373 -1.910 -4.424 1.00 0.00 H new ATOM 122 N LYS A 9 2.265 -1.973 -3.234 1.00 0.00 N ATOM 123 CA LYS A 9 0.925 -2.580 -3.318 1.00 0.00 C ATOM 124 C LYS A 9 -0.166 -1.570 -2.933 1.00 0.00 C ATOM 125 O LYS A 9 0.114 -0.525 -2.346 1.00 0.00 O ATOM 126 CB LYS A 9 0.877 -3.845 -2.430 1.00 0.00 C ATOM 127 CG LYS A 9 1.224 -5.131 -3.205 1.00 0.00 C ATOM 128 CD LYS A 9 1.467 -6.326 -2.262 1.00 0.00 C ATOM 129 CE LYS A 9 0.662 -7.578 -2.642 1.00 0.00 C ATOM 130 NZ LYS A 9 1.221 -8.280 -3.822 1.00 0.00 N ATOM 0 H LYS A 9 2.369 -1.358 -2.427 1.00 0.00 H new ATOM 0 HA LYS A 9 0.729 -2.874 -4.349 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.573 -3.727 -1.600 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.119 -3.943 -1.999 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.412 -5.370 -3.892 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.114 -4.960 -3.811 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.529 -6.571 -2.265 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.210 -6.034 -1.244 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.640 -8.262 -1.794 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.370 -7.293 -2.849 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.641 -9.116 -4.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 1.218 -7.639 -4.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 2.196 -8.578 -3.619 1.00 0.00 H new ATOM 144 N TRP A 10 -1.418 -1.904 -3.260 1.00 0.00 N ATOM 145 CA TRP A 10 -2.617 -1.209 -2.785 1.00 0.00 C ATOM 146 C TRP A 10 -3.063 -1.783 -1.435 1.00 0.00 C ATOM 147 O TRP A 10 -3.046 -2.998 -1.241 1.00 0.00 O ATOM 148 CB TRP A 10 -3.738 -1.346 -3.828 1.00 0.00 C ATOM 149 CG TRP A 10 -3.551 -0.505 -5.056 1.00 0.00 C ATOM 150 CD1 TRP A 10 -3.009 -0.908 -6.228 1.00 0.00 C ATOM 151 CD2 TRP A 10 -3.885 0.904 -5.237 1.00 0.00 C ATOM 152 NE1 TRP A 10 -2.952 0.162 -7.103 1.00 0.00 N ATOM 153 CE2 TRP A 10 -3.473 1.308 -6.540 1.00 0.00 C ATOM 154 CE3 TRP A 10 -4.492 1.880 -4.424 1.00 0.00 C ATOM 155 CZ2 TRP A 10 -3.631 2.624 -7.002 1.00 0.00 C ATOM 156 CZ3 TRP A 10 -4.683 3.198 -4.882 1.00 0.00 C ATOM 157 CH2 TRP A 10 -4.242 3.574 -6.164 1.00 0.00 C ATOM 0 H TRP A 10 -1.631 -2.686 -3.879 1.00 0.00 H new ATOM 0 HA TRP A 10 -2.390 -0.152 -2.647 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -3.813 -2.392 -4.127 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -4.686 -1.079 -3.361 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -2.673 -1.911 -6.447 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.572 0.110 -8.048 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -4.818 1.613 -3.430 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.288 2.903 -7.987 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.170 3.923 -4.247 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.372 4.591 -6.504 1.00 0.00 H new ATOM 168 N THR A 11 -3.497 -0.902 -0.531 1.00 0.00 N ATOM 169 CA THR A 11 -4.030 -1.234 0.801 1.00 0.00 C ATOM 170 C THR A 11 -5.481 -0.768 0.910 1.00 0.00 C ATOM 171 O THR A 11 -5.878 0.157 0.201 1.00 0.00 O ATOM 172 CB THR A 11 -3.207 -0.586 1.942 1.00 0.00 C ATOM 173 OG1 THR A 11 -1.994 -0.010 1.497 1.00 0.00 O ATOM 174 CG2 THR A 11 -2.875 -1.622 3.018 1.00 0.00 C ATOM 0 H THR A 11 -3.488 0.102 -0.709 1.00 0.00 H new ATOM 0 HA THR A 11 -3.966 -2.317 0.911 1.00 0.00 H new ATOM 0 HB THR A 11 -3.835 0.209 2.344 1.00 0.00 H new ATOM 0 HG1 THR A 11 -2.188 0.720 0.873 1.00 0.00 H new ATOM 0 HG21 THR A 11 -2.297 -1.149 3.812 1.00 0.00 H new ATOM 0 HG22 THR A 11 -3.799 -2.025 3.433 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.293 -2.431 2.577 1.00 0.00 H new ATOM 182 N GLU A 12 -6.257 -1.373 1.813 1.00 0.00 N ATOM 183 CA GLU A 12 -7.652 -1.004 2.094 1.00 0.00 C ATOM 184 C GLU A 12 -7.751 0.041 3.212 1.00 0.00 C ATOM 185 O GLU A 12 -7.171 -0.206 4.294 1.00 0.00 O ATOM 186 CB GLU A 12 -8.481 -2.272 2.394 1.00 0.00 C ATOM 187 CG GLU A 12 -9.686 -2.427 1.453 1.00 0.00 C ATOM 188 CD GLU A 12 -9.286 -2.702 -0.005 1.00 0.00 C ATOM 189 OE1 GLU A 12 -9.071 -3.886 -0.351 1.00 0.00 O ATOM 190 OE2 GLU A 12 -9.240 -1.720 -0.781 1.00 0.00 O ATOM 191 OXT GLU A 12 -8.385 1.084 2.935 1.00 0.00 O ATOM 0 H GLU A 12 -5.928 -2.152 2.384 1.00 0.00 H new ATOM 0 HA GLU A 12 -8.073 -0.531 1.207 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -7.841 -3.150 2.306 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -8.832 -2.236 3.425 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -10.315 -3.243 1.810 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -10.288 -1.519 1.492 1.00 0.00 H new TER 198 GLU A 12