USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 104 hydrogens (2 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+ 174:sc= 1.43 (180deg=1.34) USER MOD Single : A 1 SER OG : rot -141:sc= 1.14 USER MOD Single : A 3 THR OG1 : rot 180:sc= -0.0676 USER MOD Single : A 6 ASN : amide:sc= -0.0274 X(o=-0.027,f=-0.094) USER MOD Single : A 8 LYS NZ :NH3+ 177:sc= 0.00298 (180deg=-0.00181) 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 -1.736 8.982 2.943 1.00 0.00 N ATOM 2 CA SER A 1 -2.767 8.421 2.056 1.00 0.00 C ATOM 3 C SER A 1 -2.252 7.134 1.426 1.00 0.00 C ATOM 4 O SER A 1 -1.735 7.086 0.308 1.00 0.00 O ATOM 5 CB SER A 1 -3.246 9.443 1.027 1.00 0.00 C ATOM 6 OG SER A 1 -4.184 8.861 0.149 1.00 0.00 O ATOM 0 H1 SER A 1 -2.047 9.911 3.293 1.00 0.00 H new ATOM 0 H2 SER A 1 -1.585 8.341 3.748 1.00 0.00 H new ATOM 0 H3 SER A 1 -0.846 9.091 2.416 1.00 0.00 H new ATOM 0 HA SER A 1 -3.649 8.171 2.645 1.00 0.00 H new ATOM 0 HB2 SER A 1 -3.696 10.296 1.536 1.00 0.00 H new ATOM 0 HB3 SER A 1 -2.396 9.822 0.460 1.00 0.00 H new ATOM 0 HG SER A 1 -4.028 9.190 -0.761 1.00 0.00 H new ATOM 14 N TRP A 2 -2.410 6.070 2.207 1.00 0.00 N ATOM 15 CA TRP A 2 -2.040 4.699 1.902 1.00 0.00 C ATOM 16 C TRP A 2 -3.304 3.852 1.801 1.00 0.00 C ATOM 17 O TRP A 2 -4.204 4.003 2.625 1.00 0.00 O ATOM 18 CB TRP A 2 -1.158 4.186 3.052 1.00 0.00 C ATOM 19 CG TRP A 2 0.208 4.789 3.115 1.00 0.00 C ATOM 20 CD1 TRP A 2 0.635 5.767 3.949 1.00 0.00 C ATOM 21 CD2 TRP A 2 1.368 4.393 2.332 1.00 0.00 C ATOM 22 NE1 TRP A 2 1.985 5.989 3.741 1.00 0.00 N ATOM 23 CE2 TRP A 2 2.496 5.136 2.782 1.00 0.00 C ATOM 24 CE3 TRP A 2 1.576 3.438 1.318 1.00 0.00 C ATOM 25 CZ2 TRP A 2 3.782 4.925 2.261 1.00 0.00 C ATOM 26 CZ3 TRP A 2 2.858 3.218 0.782 1.00 0.00 C ATOM 27 CH2 TRP A 2 3.960 3.954 1.258 1.00 0.00 C ATOM 0 H TRP A 2 -2.829 6.153 3.133 1.00 0.00 H new ATOM 0 HA TRP A 2 -1.500 4.641 0.957 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -1.668 4.379 3.996 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -1.058 3.105 2.959 1.00 0.00 H new ATOM 0 HD1 TRP A 2 0.019 6.291 4.664 1.00 0.00 H new ATOM 0 HE1 TRP A 2 2.534 6.694 4.234 1.00 0.00 H new ATOM 0 HE3 TRP A 2 0.739 2.866 0.946 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 4.622 5.499 2.624 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 2.997 2.483 0.003 1.00 0.00 H new ATOM 0 HH2 TRP A 2 4.944 3.773 0.852 1.00 0.00 H new ATOM 38 N THR A 3 -3.373 2.956 0.813 1.00 0.00 N ATOM 39 CA THR A 3 -4.403 1.908 0.771 1.00 0.00 C ATOM 40 C THR A 3 -3.771 0.530 0.551 1.00 0.00 C ATOM 41 O THR A 3 -2.599 0.407 0.182 1.00 0.00 O ATOM 42 CB THR A 3 -5.551 2.246 -0.194 1.00 0.00 C ATOM 43 OG1 THR A 3 -6.518 1.223 -0.115 1.00 0.00 O ATOM 44 CG2 THR A 3 -5.132 2.425 -1.653 1.00 0.00 C ATOM 0 H THR A 3 -2.725 2.934 0.026 1.00 0.00 H new ATOM 0 HA THR A 3 -4.885 1.864 1.748 1.00 0.00 H new ATOM 0 HB THR A 3 -5.942 3.213 0.122 1.00 0.00 H new ATOM 0 HG1 THR A 3 -7.259 1.425 -0.724 1.00 0.00 H new ATOM 0 HG21 THR A 3 -6.008 2.661 -2.257 1.00 0.00 H new ATOM 0 HG22 THR A 3 -4.411 3.239 -1.727 1.00 0.00 H new ATOM 0 HG23 THR A 3 -4.678 1.503 -2.017 1.00 0.00 H new ATOM 52 N TRP A 4 -4.506 -0.504 0.962 1.00 0.00 N ATOM 53 CA TRP A 4 -4.039 -1.881 0.997 1.00 0.00 C ATOM 54 C TRP A 4 -4.249 -2.585 -0.340 1.00 0.00 C ATOM 55 O TRP A 4 -5.341 -2.564 -0.912 1.00 0.00 O ATOM 56 CB TRP A 4 -4.767 -2.634 2.116 1.00 0.00 C ATOM 57 CG TRP A 4 -4.527 -4.115 2.163 1.00 0.00 C ATOM 58 CD1 TRP A 4 -5.311 -5.043 1.572 1.00 0.00 C ATOM 59 CD2 TRP A 4 -3.460 -4.860 2.827 1.00 0.00 C ATOM 60 NE1 TRP A 4 -4.838 -6.307 1.865 1.00 0.00 N ATOM 61 CE2 TRP A 4 -3.725 -6.254 2.677 1.00 0.00 C ATOM 62 CE3 TRP A 4 -2.309 -4.503 3.560 1.00 0.00 C ATOM 63 CZ2 TRP A 4 -2.934 -7.241 3.285 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -1.490 -5.484 4.151 1.00 0.00 C ATOM 65 CH2 TRP A 4 -1.813 -6.847 4.035 1.00 0.00 C ATOM 0 H TRP A 4 -5.467 -0.399 1.287 1.00 0.00 H new ATOM 0 HA TRP A 4 -2.967 -1.874 1.193 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -4.468 -2.205 3.072 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -5.838 -2.461 2.009 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -6.177 -4.829 0.963 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -5.259 -7.171 1.524 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -2.052 -3.460 3.670 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -3.183 -8.286 3.178 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -0.607 -5.187 4.697 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -1.200 -7.591 4.522 1.00 0.00 H new ATOM 76 N GLU A 5 -3.213 -3.290 -0.789 1.00 0.00 N ATOM 77 CA GLU A 5 -3.240 -4.102 -1.990 1.00 0.00 C ATOM 78 C GLU A 5 -2.597 -5.465 -1.714 1.00 0.00 C ATOM 79 O GLU A 5 -1.397 -5.508 -1.457 1.00 0.00 O ATOM 80 CB GLU A 5 -2.524 -3.376 -3.141 1.00 0.00 C ATOM 81 CG GLU A 5 -2.955 -4.035 -4.455 1.00 0.00 C ATOM 82 CD GLU A 5 -2.387 -3.314 -5.673 1.00 0.00 C ATOM 83 OE1 GLU A 5 -2.938 -2.242 -6.009 1.00 0.00 O ATOM 84 OE2 GLU A 5 -1.419 -3.851 -6.256 1.00 0.00 O ATOM 0 H GLU A 5 -2.312 -3.309 -0.311 1.00 0.00 H new ATOM 0 HA GLU A 5 -4.276 -4.265 -2.288 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -2.782 -2.317 -3.143 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.443 -3.441 -3.019 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -2.626 -5.074 -4.464 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -4.043 -4.045 -4.515 1.00 0.00 H new ATOM 91 N ASN A 6 -3.386 -6.554 -1.728 1.00 0.00 N ATOM 92 CA ASN A 6 -2.948 -7.962 -1.706 1.00 0.00 C ATOM 93 C ASN A 6 -1.579 -8.185 -1.013 1.00 0.00 C ATOM 94 O ASN A 6 -0.568 -8.449 -1.669 1.00 0.00 O ATOM 95 CB ASN A 6 -3.039 -8.517 -3.143 1.00 0.00 C ATOM 96 CG ASN A 6 -2.753 -10.011 -3.251 1.00 0.00 C ATOM 97 OD1 ASN A 6 -3.650 -10.836 -3.281 1.00 0.00 O ATOM 98 ND2 ASN A 6 -1.496 -10.391 -3.309 1.00 0.00 N ATOM 0 H ASN A 6 -4.402 -6.471 -1.757 1.00 0.00 H new ATOM 0 HA ASN A 6 -3.620 -8.538 -1.069 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -4.037 -8.319 -3.535 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -2.335 -7.976 -3.775 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -1.266 -11.382 -3.380 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -0.751 -9.695 -3.283 1.00 0.00 H new ATOM 105 N GLY A 7 -1.545 -8.059 0.321 1.00 0.00 N ATOM 106 CA GLY A 7 -0.342 -8.270 1.133 1.00 0.00 C ATOM 107 C GLY A 7 0.488 -7.015 1.459 1.00 0.00 C ATOM 108 O GLY A 7 1.381 -7.117 2.297 1.00 0.00 O ATOM 0 H GLY A 7 -2.364 -7.804 0.872 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.640 -8.737 2.072 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.301 -8.981 0.614 1.00 0.00 H new ATOM 112 N LYS A 8 0.236 -5.857 0.826 1.00 0.00 N ATOM 113 CA LYS A 8 1.089 -4.654 0.907 1.00 0.00 C ATOM 114 C LYS A 8 0.264 -3.354 1.027 1.00 0.00 C ATOM 115 O LYS A 8 -0.948 -3.346 0.823 1.00 0.00 O ATOM 116 CB LYS A 8 1.988 -4.681 -0.353 1.00 0.00 C ATOM 117 CG LYS A 8 3.144 -3.671 -0.431 1.00 0.00 C ATOM 118 CD LYS A 8 4.244 -3.919 0.611 1.00 0.00 C ATOM 119 CE LYS A 8 5.381 -2.912 0.422 1.00 0.00 C ATOM 120 NZ LYS A 8 5.015 -1.574 0.920 1.00 0.00 N ATOM 0 H LYS A 8 -0.582 -5.726 0.231 1.00 0.00 H new ATOM 0 HA LYS A 8 1.696 -4.665 1.812 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.411 -5.682 -0.441 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.350 -4.527 -1.223 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.583 -3.710 -1.428 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.747 -2.665 -0.296 1.00 0.00 H new ATOM 0 HD2 LYS A 8 3.831 -3.830 1.616 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.627 -4.935 0.513 1.00 0.00 H new ATOM 0 HE2 LYS A 8 6.270 -3.264 0.946 1.00 0.00 H new ATOM 0 HE3 LYS A 8 5.638 -2.849 -0.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 5.828 -0.933 0.821 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 4.214 -1.205 0.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 4.745 -1.639 1.922 1.00 0.00 H new ATOM 134 N TRP A 9 0.927 -2.231 1.329 1.00 0.00 N ATOM 135 CA TRP A 9 0.371 -0.871 1.264 1.00 0.00 C ATOM 136 C TRP A 9 0.960 -0.101 0.070 1.00 0.00 C ATOM 137 O TRP A 9 2.178 -0.075 -0.092 1.00 0.00 O ATOM 138 CB TRP A 9 0.650 -0.108 2.573 1.00 0.00 C ATOM 139 CG TRP A 9 -0.059 -0.607 3.796 1.00 0.00 C ATOM 140 CD1 TRP A 9 0.500 -1.319 4.802 1.00 0.00 C ATOM 141 CD2 TRP A 9 -1.433 -0.341 4.214 1.00 0.00 C ATOM 142 NE1 TRP A 9 -0.445 -1.550 5.784 1.00 0.00 N ATOM 143 CE2 TRP A 9 -1.638 -0.919 5.500 1.00 0.00 C ATOM 144 CE3 TRP A 9 -2.500 0.404 3.671 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -2.844 -0.777 6.205 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -3.712 0.559 4.368 1.00 0.00 C ATOM 147 CH2 TRP A 9 -3.887 -0.031 5.630 1.00 0.00 C ATOM 0 H TRP A 9 1.900 -2.243 1.636 1.00 0.00 H new ATOM 0 HA TRP A 9 -0.708 -0.952 1.129 1.00 0.00 H new ATOM 0 HB2 TRP A 9 1.723 -0.137 2.764 1.00 0.00 H new ATOM 0 HB3 TRP A 9 0.380 0.938 2.424 1.00 0.00 H new ATOM 0 HD1 TRP A 9 1.526 -1.655 4.833 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -0.280 -2.117 6.616 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -2.384 0.865 2.701 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -2.968 -1.235 7.175 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -4.513 1.136 3.930 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -4.822 0.088 6.158 1.00 0.00 H new ATOM 158 N THR A 10 0.102 0.588 -0.700 1.00 0.00 N ATOM 159 CA THR A 10 0.439 1.485 -1.834 1.00 0.00 C ATOM 160 C THR A 10 -0.049 2.916 -1.557 1.00 0.00 C ATOM 161 O THR A 10 -1.110 3.107 -0.954 1.00 0.00 O ATOM 162 CB THR A 10 -0.145 0.936 -3.147 1.00 0.00 C ATOM 163 OG1 THR A 10 0.412 1.662 -4.217 1.00 0.00 O ATOM 164 CG2 THR A 10 -1.671 1.003 -3.269 1.00 0.00 C ATOM 0 H THR A 10 -0.905 0.536 -0.545 1.00 0.00 H new ATOM 0 HA THR A 10 1.523 1.520 -1.940 1.00 0.00 H new ATOM 0 HB THR A 10 0.110 -0.124 -3.163 1.00 0.00 H new ATOM 0 HG1 THR A 10 0.052 1.324 -5.064 1.00 0.00 H new ATOM 0 HG21 THR A 10 -1.978 0.591 -4.231 1.00 0.00 H new ATOM 0 HG22 THR A 10 -2.126 0.425 -2.465 1.00 0.00 H new ATOM 0 HG23 THR A 10 -1.996 2.041 -3.198 1.00 0.00 H new ATOM 172 N TRP A 11 0.733 3.933 -1.945 1.00 0.00 N ATOM 173 CA TRP A 11 0.368 5.348 -1.771 1.00 0.00 C ATOM 174 C TRP A 11 -0.642 5.793 -2.836 1.00 0.00 C ATOM 175 O TRP A 11 -0.588 5.343 -3.983 1.00 0.00 O ATOM 176 CB TRP A 11 1.627 6.234 -1.807 1.00 0.00 C ATOM 177 CG TRP A 11 1.418 7.719 -1.678 1.00 0.00 C ATOM 178 CD1 TRP A 11 1.416 8.616 -2.693 1.00 0.00 C ATOM 179 CD2 TRP A 11 1.269 8.506 -0.459 1.00 0.00 C ATOM 180 NE1 TRP A 11 1.261 9.894 -2.186 1.00 0.00 N ATOM 181 CE2 TRP A 11 1.203 9.887 -0.807 1.00 0.00 C ATOM 182 CE3 TRP A 11 1.232 8.187 0.913 1.00 0.00 C ATOM 183 CZ2 TRP A 11 1.137 10.904 0.160 1.00 0.00 C ATOM 184 CZ3 TRP A 11 1.194 9.195 1.893 1.00 0.00 C ATOM 185 CH2 TRP A 11 1.155 10.551 1.522 1.00 0.00 C ATOM 0 H TRP A 11 1.641 3.798 -2.390 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.107 5.460 -0.796 1.00 0.00 H new ATOM 0 HB2 TRP A 11 2.290 5.914 -1.004 1.00 0.00 H new ATOM 0 HB3 TRP A 11 2.148 6.045 -2.745 1.00 0.00 H new ATOM 0 HD1 TRP A 11 1.520 8.371 -3.740 1.00 0.00 H new ATOM 0 HE1 TRP A 11 1.198 10.735 -2.759 1.00 0.00 H new ATOM 0 HE3 TRP A 11 1.233 7.151 1.217 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 1.073 11.940 -0.137 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 1.195 8.926 2.939 1.00 0.00 H new ATOM 0 HH2 TRP A 11 1.139 11.320 2.281 1.00 0.00 H new ATOM 196 N LYS A 12 -1.521 6.728 -2.460 1.00 0.00 N ATOM 197 CA LYS A 12 -2.590 7.283 -3.292 1.00 0.00 C ATOM 198 C LYS A 12 -2.655 8.803 -3.110 1.00 0.00 C ATOM 199 O LYS A 12 -3.244 9.306 -2.155 1.00 0.00 O ATOM 200 CB LYS A 12 -3.908 6.574 -2.941 1.00 0.00 C ATOM 201 CG LYS A 12 -5.014 6.916 -3.947 1.00 0.00 C ATOM 202 CD LYS A 12 -6.348 6.276 -3.549 1.00 0.00 C ATOM 203 CE LYS A 12 -7.372 6.572 -4.647 1.00 0.00 C ATOM 204 NZ LYS A 12 -8.718 6.100 -4.282 1.00 0.00 N ATOM 0 H LYS A 12 -1.505 7.136 -1.525 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.394 7.108 -4.350 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.750 5.496 -2.925 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.223 6.865 -1.939 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -5.131 7.998 -4.007 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -4.725 6.571 -4.940 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.229 5.200 -3.421 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.690 6.675 -2.594 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -7.402 7.645 -4.836 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.058 6.094 -5.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -9.383 6.319 -5.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.695 5.072 -4.126 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -9.028 6.575 -3.410 1.00 0.00 H new HETATM 218 N NH2 A 13 -2.027 9.550 -4.008 1.00 0.00 N TER 221 NH2 A 13