USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 82 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 6 ASN : amide:sc= 0.597 K(o=0.6,f=-0.1) USER MOD Set 1.2: A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot -17:sc= 0.251 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 14 N TRP A 2 -2.793 6.028 1.887 1.00 0.00 N ATOM 15 CA TRP A 2 -2.295 4.658 1.772 1.00 0.00 C ATOM 16 C TRP A 2 -3.473 3.684 1.691 1.00 0.00 C ATOM 17 O TRP A 2 -4.487 3.863 2.363 1.00 0.00 O ATOM 18 CB TRP A 2 -1.386 4.322 2.959 1.00 0.00 C ATOM 19 CG TRP A 2 0.007 4.887 2.980 1.00 0.00 C ATOM 20 CD1 TRP A 2 0.425 5.903 3.773 1.00 0.00 C ATOM 21 CD2 TRP A 2 1.222 4.323 2.388 1.00 0.00 C ATOM 22 NE1 TRP A 2 1.801 6.023 3.690 1.00 0.00 N ATOM 23 CE2 TRP A 2 2.348 5.029 2.905 1.00 0.00 C ATOM 24 CE3 TRP A 2 1.497 3.225 1.544 1.00 0.00 C ATOM 25 CZ2 TRP A 2 3.670 4.659 2.614 1.00 0.00 C ATOM 26 CZ3 TRP A 2 2.819 2.816 1.273 1.00 0.00 C ATOM 27 CH2 TRP A 2 3.906 3.532 1.807 1.00 0.00 C ATOM 0 HA TRP A 2 -1.706 4.565 0.860 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -1.891 4.652 3.867 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -1.304 3.237 3.017 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -0.218 6.525 4.378 1.00 0.00 H new ATOM 0 HE1 TRP A 2 2.343 6.754 4.151 1.00 0.00 H new ATOM 0 HE3 TRP A 2 0.676 2.686 1.096 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 4.497 5.233 3.005 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 2.998 1.950 0.653 1.00 0.00 H new ATOM 0 HH2 TRP A 2 4.918 3.217 1.598 1.00 0.00 H new ATOM 38 N THR A 3 -3.338 2.680 0.824 1.00 0.00 N ATOM 39 CA THR A 3 -4.376 1.704 0.453 1.00 0.00 C ATOM 40 C THR A 3 -3.804 0.293 0.473 1.00 0.00 C ATOM 41 O THR A 3 -2.644 0.098 0.112 1.00 0.00 O ATOM 42 CB THR A 3 -4.940 2.023 -0.940 1.00 0.00 C ATOM 43 OG1 THR A 3 -3.920 2.153 -1.910 1.00 0.00 O ATOM 44 CG2 THR A 3 -5.743 3.323 -0.907 1.00 0.00 C ATOM 0 H THR A 3 -2.459 2.513 0.334 1.00 0.00 H new ATOM 0 HA THR A 3 -5.185 1.768 1.181 1.00 0.00 H new ATOM 0 HB THR A 3 -5.582 1.186 -1.216 1.00 0.00 H new ATOM 0 HG1 THR A 3 -3.059 2.291 -1.463 1.00 0.00 H new ATOM 0 HG21 THR A 3 -6.135 3.534 -1.902 1.00 0.00 H new ATOM 0 HG22 THR A 3 -6.570 3.222 -0.205 1.00 0.00 H new ATOM 0 HG23 THR A 3 -5.097 4.142 -0.591 1.00 0.00 H new ATOM 52 N TRP A 4 -4.595 -0.674 0.948 1.00 0.00 N ATOM 53 CA TRP A 4 -4.163 -2.057 1.148 1.00 0.00 C ATOM 54 C TRP A 4 -4.446 -2.947 -0.073 1.00 0.00 C ATOM 55 O TRP A 4 -5.599 -3.123 -0.470 1.00 0.00 O ATOM 56 CB TRP A 4 -4.830 -2.607 2.412 1.00 0.00 C ATOM 57 CG TRP A 4 -4.573 -4.062 2.627 1.00 0.00 C ATOM 58 CD1 TRP A 4 -5.303 -5.075 2.108 1.00 0.00 C ATOM 59 CD2 TRP A 4 -3.470 -4.683 3.344 1.00 0.00 C ATOM 60 NE1 TRP A 4 -4.738 -6.281 2.471 1.00 0.00 N ATOM 61 CE2 TRP A 4 -3.621 -6.096 3.259 1.00 0.00 C ATOM 62 CE3 TRP A 4 -2.359 -4.187 4.056 1.00 0.00 C ATOM 63 CZ2 TRP A 4 -2.732 -6.982 3.883 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -1.447 -5.066 4.665 1.00 0.00 C ATOM 65 CH2 TRP A 4 -1.636 -6.458 4.589 1.00 0.00 C ATOM 0 H TRP A 4 -5.568 -0.513 1.208 1.00 0.00 H new ATOM 0 HA TRP A 4 -3.080 -2.066 1.273 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -4.470 -2.049 3.277 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -5.905 -2.440 2.350 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -6.190 -4.959 1.503 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -5.100 -7.193 2.192 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -2.207 -3.121 4.134 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -2.887 -8.049 3.822 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -0.594 -4.670 5.196 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -0.938 -7.124 5.074 1.00 0.00 H new ATOM 76 N GLU A 5 -3.398 -3.576 -0.623 1.00 0.00 N ATOM 77 CA GLU A 5 -3.509 -4.454 -1.787 1.00 0.00 C ATOM 78 C GLU A 5 -2.513 -5.628 -1.709 1.00 0.00 C ATOM 79 O GLU A 5 -1.355 -5.451 -1.338 1.00 0.00 O ATOM 80 CB GLU A 5 -3.312 -3.623 -3.067 1.00 0.00 C ATOM 81 CG GLU A 5 -3.832 -4.348 -4.317 1.00 0.00 C ATOM 82 CD GLU A 5 -3.880 -3.405 -5.520 1.00 0.00 C ATOM 83 OE1 GLU A 5 -4.883 -2.665 -5.623 1.00 0.00 O ATOM 84 OE2 GLU A 5 -2.915 -3.435 -6.314 1.00 0.00 O ATOM 0 H GLU A 5 -2.446 -3.487 -0.268 1.00 0.00 H new ATOM 0 HA GLU A 5 -4.504 -4.898 -1.804 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -3.829 -2.669 -2.962 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -2.253 -3.400 -3.193 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -3.188 -5.198 -4.543 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -4.828 -4.746 -4.123 1.00 0.00 H new ATOM 91 N ASN A 6 -2.967 -6.837 -2.069 1.00 0.00 N ATOM 92 CA ASN A 6 -2.182 -8.072 -2.231 1.00 0.00 C ATOM 93 C ASN A 6 -1.159 -8.424 -1.114 1.00 0.00 C ATOM 94 O ASN A 6 -0.208 -9.164 -1.368 1.00 0.00 O ATOM 95 CB ASN A 6 -1.626 -8.138 -3.672 1.00 0.00 C ATOM 96 CG ASN A 6 -0.376 -7.309 -3.953 1.00 0.00 C ATOM 97 OD1 ASN A 6 -0.406 -6.317 -4.660 1.00 0.00 O ATOM 98 ND2 ASN A 6 0.772 -7.747 -3.479 1.00 0.00 N ATOM 0 H ASN A 6 -3.956 -6.990 -2.268 1.00 0.00 H new ATOM 0 HA ASN A 6 -2.881 -8.895 -2.081 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -1.406 -9.179 -3.906 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -2.411 -7.816 -4.357 1.00 0.00 H new ATOM 0 HD21 ASN A 6 1.637 -7.256 -3.704 1.00 0.00 H new ATOM 0 HD22 ASN A 6 0.796 -8.577 -2.887 1.00 0.00 H new ATOM 105 N GLY A 7 -1.364 -7.932 0.115 1.00 0.00 N ATOM 106 CA GLY A 7 -0.488 -8.114 1.282 1.00 0.00 C ATOM 107 C GLY A 7 0.394 -6.918 1.672 1.00 0.00 C ATOM 108 O GLY A 7 1.053 -7.004 2.709 1.00 0.00 O ATOM 0 H GLY A 7 -2.185 -7.368 0.334 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.111 -8.372 2.139 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.161 -8.968 1.091 1.00 0.00 H new ATOM 112 N LYS A 8 0.385 -5.797 0.930 1.00 0.00 N ATOM 113 CA LYS A 8 1.107 -4.575 1.321 1.00 0.00 C ATOM 114 C LYS A 8 0.242 -3.315 1.236 1.00 0.00 C ATOM 115 O LYS A 8 -0.862 -3.315 0.688 1.00 0.00 O ATOM 116 CB LYS A 8 2.431 -4.441 0.538 1.00 0.00 C ATOM 117 CG LYS A 8 2.288 -4.308 -0.992 1.00 0.00 C ATOM 118 CD LYS A 8 3.654 -4.229 -1.699 1.00 0.00 C ATOM 119 CE LYS A 8 4.516 -5.487 -1.517 1.00 0.00 C ATOM 120 NZ LYS A 8 4.064 -6.599 -2.368 1.00 0.00 N ATOM 0 H LYS A 8 -0.120 -5.713 0.048 1.00 0.00 H new ATOM 0 HA LYS A 8 1.359 -4.677 2.376 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.967 -3.569 0.912 1.00 0.00 H new ATOM 0 HB3 LYS A 8 3.050 -5.312 0.753 1.00 0.00 H new ATOM 0 HG2 LYS A 8 1.729 -5.161 -1.379 1.00 0.00 H new ATOM 0 HG3 LYS A 8 1.708 -3.415 -1.225 1.00 0.00 H new ATOM 0 HD2 LYS A 8 3.493 -4.060 -2.764 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.201 -3.366 -1.319 1.00 0.00 H new ATOM 0 HE2 LYS A 8 5.554 -5.251 -1.752 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.488 -5.797 -0.472 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 4.675 -7.426 -2.212 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.082 -6.843 -2.128 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 4.115 -6.315 -3.367 1.00 0.00 H new ATOM 134 N TRP A 9 0.781 -2.216 1.765 1.00 0.00 N ATOM 135 CA TRP A 9 0.234 -0.880 1.560 1.00 0.00 C ATOM 136 C TRP A 9 0.858 -0.273 0.298 1.00 0.00 C ATOM 137 O TRP A 9 2.041 -0.474 0.023 1.00 0.00 O ATOM 138 CB TRP A 9 0.540 0.021 2.763 1.00 0.00 C ATOM 139 CG TRP A 9 -0.168 -0.265 4.049 1.00 0.00 C ATOM 140 CD1 TRP A 9 0.362 -0.870 5.136 1.00 0.00 C ATOM 141 CD2 TRP A 9 -1.510 0.155 4.437 1.00 0.00 C ATOM 142 NE1 TRP A 9 -0.537 -0.799 6.185 1.00 0.00 N ATOM 143 CE2 TRP A 9 -1.710 -0.177 5.810 1.00 0.00 C ATOM 144 CE3 TRP A 9 -2.564 0.822 3.777 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -2.891 0.150 6.496 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -3.745 1.166 4.454 1.00 0.00 C ATOM 147 CH2 TRP A 9 -3.913 0.832 5.810 1.00 0.00 C ATOM 0 H TRP A 9 1.615 -2.231 2.352 1.00 0.00 H new ATOM 0 HA TRP A 9 -0.848 -0.954 1.448 1.00 0.00 H new ATOM 0 HB2 TRP A 9 1.612 -0.028 2.953 1.00 0.00 H new ATOM 0 HB3 TRP A 9 0.313 1.048 2.478 1.00 0.00 H new ATOM 0 HD1 TRP A 9 1.335 -1.336 5.179 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -0.355 -1.162 7.121 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -2.460 1.073 2.732 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -3.013 -0.118 7.535 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -4.530 1.691 3.930 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -4.825 1.099 6.324 1.00 0.00 H new ATOM 158 N THR A 10 0.083 0.540 -0.421 1.00 0.00 N ATOM 159 CA THR A 10 0.547 1.357 -1.547 1.00 0.00 C ATOM 160 C THR A 10 -0.038 2.770 -1.462 1.00 0.00 C ATOM 161 O THR A 10 -1.184 2.943 -1.035 1.00 0.00 O ATOM 162 CB THR A 10 0.235 0.654 -2.878 1.00 0.00 C ATOM 163 OG1 THR A 10 0.828 1.378 -3.925 1.00 0.00 O ATOM 164 CG2 THR A 10 -1.252 0.500 -3.203 1.00 0.00 C ATOM 0 H THR A 10 -0.913 0.653 -0.232 1.00 0.00 H new ATOM 0 HA THR A 10 1.630 1.467 -1.496 1.00 0.00 H new ATOM 0 HB THR A 10 0.636 -0.354 -2.771 1.00 0.00 H new ATOM 0 HG1 THR A 10 0.636 0.936 -4.778 1.00 0.00 H new ATOM 0 HG21 THR A 10 -1.364 -0.007 -4.161 1.00 0.00 H new ATOM 0 HG22 THR A 10 -1.736 -0.087 -2.423 1.00 0.00 H new ATOM 0 HG23 THR A 10 -1.716 1.485 -3.257 1.00 0.00 H new ATOM 172 N TRP A 11 0.780 3.780 -1.781 1.00 0.00 N ATOM 173 CA TRP A 11 0.415 5.200 -1.789 1.00 0.00 C ATOM 174 C TRP A 11 -0.443 5.554 -3.012 1.00 0.00 C ATOM 175 O TRP A 11 -0.131 5.118 -4.120 1.00 0.00 O ATOM 176 CB TRP A 11 1.695 6.049 -1.808 1.00 0.00 C ATOM 177 CG TRP A 11 1.463 7.524 -1.709 1.00 0.00 C ATOM 178 CD1 TRP A 11 1.470 8.421 -2.722 1.00 0.00 C ATOM 179 CD2 TRP A 11 1.160 8.282 -0.507 1.00 0.00 C ATOM 180 NE1 TRP A 11 1.201 9.683 -2.219 1.00 0.00 N ATOM 181 CE2 TRP A 11 1.003 9.654 -0.853 1.00 0.00 C ATOM 182 CE3 TRP A 11 0.997 7.927 0.843 1.00 0.00 C ATOM 183 CZ2 TRP A 11 0.712 10.637 0.108 1.00 0.00 C ATOM 184 CZ3 TRP A 11 0.697 8.897 1.813 1.00 0.00 C ATOM 185 CH2 TRP A 11 0.562 10.251 1.452 1.00 0.00 C ATOM 0 H TRP A 11 1.751 3.624 -2.051 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.169 5.407 -0.892 1.00 0.00 H new ATOM 0 HB2 TRP A 11 2.334 5.738 -0.982 1.00 0.00 H new ATOM 0 HB3 TRP A 11 2.240 5.841 -2.729 1.00 0.00 H new ATOM 0 HD1 TRP A 11 1.656 8.189 -3.760 1.00 0.00 H new ATOM 0 HE1 TRP A 11 1.155 10.529 -2.787 1.00 0.00 H new ATOM 0 HE3 TRP A 11 1.104 6.894 1.139 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 0.605 11.672 -0.181 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.569 8.602 2.844 1.00 0.00 H new ATOM 0 HH2 TRP A 11 0.344 10.992 2.206 1.00 0.00 H new