USER MOD reduce.3.24.130724 H: found=0, std=0, add=94, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 98 hydrogens (64 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 NoAdj-H: A 3 DSG H : A 3 DSG N : A 2 TRP C :(H bumps) USER MOD NoAdj-H: A 7 ORN H2 : A 7 ORN N : A 6 GLY C :(H bumps) USER MOD NoAdj-H: A 9 DAL H2 : A 9 DAL N : A 8 ASP C :(H bumps) USER MOD NoAdj-H: A 9 DAL H : A 9 DAL N : A 8 ASP C :(H bumps) USER MOD NoAdj-H: A 12 DSN H2 : A 12 DSN N : A 11 GLY C :(H bumps) USER MOD NoAdj-H: A 12 DSN H : A 12 DSN N : A 11 GLY C :(H bumps) USER MOD NoAdj-H: A 13 LME H2 : A 13 LME N : A 12 DSN C :(H bumps) USER MOD NoAdj-H: A 13 LME H : A 13 LME N : A 12 DSN C :(H bumps) USER MOD NoAdj-H: A 14 KYN H : A 14 KYN N : A 13 LME C :(H bumps) USER MOD Single : A 12 DSN OG : rot 180:sc= 0 USER MOD Single : A 13 LME OE2 : rot 165:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 2 4.369 -6.033 3.250 1.00 0.00 N ATOM 2 CA TRP A 2 4.697 -6.678 1.951 1.00 0.00 C ATOM 3 C TRP A 2 4.240 -5.756 0.779 1.00 0.00 C ATOM 4 O TRP A 2 3.770 -4.647 1.043 1.00 0.00 O ATOM 5 CB TRP A 2 4.258 -8.176 1.877 1.00 0.00 C ATOM 6 CG TRP A 2 3.897 -8.678 0.462 1.00 0.00 C ATOM 7 CD1 TRP A 2 2.728 -8.294 -0.235 1.00 0.00 C ATOM 8 CD2 TRP A 2 4.623 -9.448 -0.429 1.00 0.00 C ATOM 9 NE1 TRP A 2 2.700 -8.819 -1.539 1.00 0.00 N ATOM 10 CE2 TRP A 2 3.885 -9.529 -1.640 1.00 0.00 C ATOM 11 CE3 TRP A 2 5.902 -10.050 -0.329 1.00 0.00 C ATOM 12 CZ2 TRP A 2 4.391 -10.275 -2.732 1.00 0.00 C ATOM 13 CZ3 TRP A 2 6.366 -10.809 -1.409 1.00 0.00 C ATOM 14 CH2 TRP A 2 5.630 -10.903 -2.597 1.00 0.00 C ATOM 0 HA TRP A 2 5.778 -6.768 1.849 1.00 0.00 H new ATOM 0 HB2 TRP A 2 5.063 -8.795 2.272 1.00 0.00 H new ATOM 0 HB3 TRP A 2 3.396 -8.320 2.529 1.00 0.00 H new ATOM 0 HD1 TRP A 2 1.950 -7.672 0.184 1.00 0.00 H new ATOM 0 HE1 TRP A 2 1.975 -8.704 -2.247 1.00 0.00 H new ATOM 0 HE3 TRP A 2 6.504 -9.926 0.559 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 3.829 -10.356 -3.651 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 7.308 -11.331 -1.325 1.00 0.00 H new ATOM 0 HH2 TRP A 2 6.029 -11.472 -3.424 1.00 0.00 H new HETATM 25 N DSG A 3 4.465 -6.091 -0.508 1.00 0.00 N HETATM 26 CA DSG A 3 3.656 -5.701 -1.696 1.00 0.00 C HETATM 27 C DSG A 3 2.790 -4.405 -1.590 1.00 0.00 C HETATM 28 O DSG A 3 3.120 -3.405 -2.230 1.00 0.00 O HETATM 29 CB DSG A 3 4.602 -5.731 -2.936 1.00 0.00 C HETATM 30 CG DSG A 3 6.019 -5.153 -2.689 1.00 0.00 C HETATM 31 OD1 DSG A 3 6.974 -5.439 -3.409 1.00 0.00 O HETATM 32 ND2 DSG A 3 6.178 -4.334 -1.657 1.00 0.00 N HETATM 0 HD22 DSG A 3 7.095 -3.933 -1.461 1.00 0.00 H new HETATM 0 HD21 DSG A 3 5.383 -4.106 -1.060 1.00 0.00 H new HETATM 0 HB3 DSG A 3 4.700 -6.762 -3.275 1.00 0.00 H new HETATM 0 HB2 DSG A 3 4.133 -5.172 -3.746 1.00 0.00 H new HETATM 0 HA DSG A 3 2.857 -6.437 -1.791 1.00 0.00 H new HETATM 0 H2 DSG A 3 5.043 -6.931 -0.538 1.00 0.00 H new ATOM 39 N ASP A 4 1.763 -4.328 -0.717 1.00 0.00 N ATOM 40 CA ASP A 4 0.780 -3.216 -0.627 1.00 0.00 C ATOM 41 C ASP A 4 0.388 -2.955 0.863 1.00 0.00 C ATOM 42 O ASP A 4 1.058 -3.459 1.765 1.00 0.00 O ATOM 43 CB ASP A 4 -0.433 -3.536 -1.552 1.00 0.00 C ATOM 44 CG ASP A 4 -1.300 -2.349 -1.995 1.00 0.00 C ATOM 45 OD1 ASP A 4 -0.894 -1.188 -1.769 1.00 0.00 O ATOM 46 OD2 ASP A 4 -2.379 -2.571 -2.593 1.00 0.00 O ATOM 0 H ASP A 4 1.585 -5.061 -0.030 1.00 0.00 H new ATOM 0 HA ASP A 4 1.217 -2.283 -0.983 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -0.056 -4.033 -2.446 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -1.074 -4.251 -1.036 1.00 0.00 H new ATOM 51 N THR A 5 -0.599 -2.083 1.168 1.00 0.00 N ATOM 52 CA THR A 5 -0.697 -1.297 2.421 1.00 0.00 C ATOM 53 C THR A 5 0.655 -0.559 2.731 1.00 0.00 C ATOM 54 O THR A 5 1.079 -0.519 3.887 1.00 0.00 O ATOM 55 CB THR A 5 -2.070 -0.515 2.586 1.00 0.00 C ATOM 56 OG1 THR A 5 -2.917 -0.701 1.417 1.00 0.00 O ATOM 57 CG2 THR A 5 -2.983 -0.944 3.771 1.00 0.00 C ATOM 0 H THR A 5 -1.374 -1.900 0.530 1.00 0.00 H new ATOM 0 HA THR A 5 -0.794 -1.972 3.271 1.00 0.00 H new ATOM 0 HB THR A 5 -1.723 0.505 2.752 1.00 0.00 H new ATOM 0 HG21 THR A 5 -3.887 -0.335 3.773 1.00 0.00 H new ATOM 0 HG22 THR A 5 -3.253 -1.994 3.660 1.00 0.00 H new ATOM 0 HG23 THR A 5 -2.449 -0.804 4.711 1.00 0.00 H new ATOM 64 N GLY A 6 1.296 0.138 1.768 1.00 0.00 N ATOM 65 CA GLY A 6 2.764 0.355 1.710 1.00 0.00 C ATOM 66 C GLY A 6 3.132 1.823 1.350 1.00 0.00 C ATOM 67 O GLY A 6 2.950 2.705 2.194 1.00 0.00 O ATOM 0 H GLY A 6 0.800 0.576 0.992 1.00 0.00 H new ATOM 0 HA2 GLY A 6 3.205 0.098 2.673 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.199 -0.318 0.971 1.00 0.00 H new HETATM 71 N ORN A 7 3.752 2.136 0.192 1.00 0.00 N HETATM 72 CA ORN A 7 4.684 3.266 -0.058 1.00 0.00 C HETATM 73 CB ORN A 7 4.835 3.409 -1.603 1.00 0.00 C HETATM 74 CG ORN A 7 4.791 2.108 -2.443 1.00 0.00 C HETATM 75 CD ORN A 7 3.377 1.770 -2.948 1.00 0.00 C HETATM 76 NE ORN A 7 3.134 0.318 -2.931 1.00 0.00 N HETATM 77 C ORN A 7 4.201 4.597 0.597 1.00 0.00 C HETATM 78 O ORN A 7 3.000 4.871 0.581 1.00 0.00 O HETATM 0 HG3 ORN A 7 5.462 2.209 -3.296 1.00 0.00 H new HETATM 0 HG2 ORN A 7 5.164 1.280 -1.841 1.00 0.00 H new HETATM 0 HE2 ORN A 7 2.235 -0.052 -3.240 1.00 0.00 H new HETATM 0 HE1 ORN A 7 3.864 -0.318 -2.610 1.00 0.00 H new HETATM 0 HD3 ORN A 7 2.637 2.272 -2.325 1.00 0.00 H new HETATM 0 HD2 ORN A 7 3.250 2.150 -3.962 1.00 0.00 H new HETATM 0 HB3 ORN A 7 4.044 4.068 -1.960 1.00 0.00 H new HETATM 0 HB2 ORN A 7 5.782 3.909 -1.805 1.00 0.00 H new HETATM 0 HA ORN A 7 5.648 3.054 0.405 1.00 0.00 H new HETATM 0 H ORN A 7 3.349 1.624 -0.593 1.00 0.00 H new ATOM 90 N ASP A 8 5.063 5.450 1.190 1.00 0.00 N ATOM 91 CA ASP A 8 4.701 6.526 2.151 1.00 0.00 C ATOM 92 C ASP A 8 4.582 7.878 1.384 1.00 0.00 C ATOM 93 O ASP A 8 5.434 8.159 0.538 1.00 0.00 O ATOM 94 CB ASP A 8 5.730 6.525 3.320 1.00 0.00 C ATOM 95 CG ASP A 8 5.375 7.408 4.524 1.00 0.00 C ATOM 96 OD1 ASP A 8 4.645 6.929 5.419 1.00 0.00 O ATOM 97 OD2 ASP A 8 5.823 8.575 4.591 1.00 0.00 O ATOM 0 H ASP A 8 6.066 5.411 1.010 1.00 0.00 H new ATOM 0 HA ASP A 8 3.726 6.357 2.608 1.00 0.00 H new ATOM 0 HB2 ASP A 8 5.853 5.500 3.669 1.00 0.00 H new ATOM 0 HB3 ASP A 8 6.695 6.847 2.929 1.00 0.00 H new HETATM 102 N DAL A 9 3.561 8.734 1.593 1.00 0.00 N HETATM 103 CA DAL A 9 3.485 10.128 1.077 1.00 0.00 C HETATM 104 CB DAL A 9 4.560 11.158 1.489 1.00 0.00 C HETATM 105 C DAL A 9 2.021 10.663 1.010 1.00 0.00 C HETATM 106 O DAL A 9 1.541 11.206 2.008 1.00 0.00 O HETATM 0 HB3 DAL A 9 4.555 11.276 2.573 1.00 0.00 H new HETATM 0 HB2 DAL A 9 5.541 10.809 1.167 1.00 0.00 H new HETATM 0 HB1 DAL A 9 4.344 12.117 1.019 1.00 0.00 H new HETATM 0 HA DAL A 9 3.829 9.997 0.051 1.00 0.00 H new ATOM 112 N ASP A 10 1.247 10.501 -0.082 1.00 0.00 N ATOM 113 CA ASP A 10 0.037 11.296 -0.425 1.00 0.00 C ATOM 114 C ASP A 10 -1.200 10.685 0.302 1.00 0.00 C ATOM 115 O ASP A 10 -1.909 11.413 1.000 1.00 0.00 O ATOM 116 CB ASP A 10 -0.084 11.374 -1.976 1.00 0.00 C ATOM 117 CG ASP A 10 -0.688 10.151 -2.680 1.00 0.00 C ATOM 118 OD1 ASP A 10 -1.927 10.082 -2.847 1.00 0.00 O ATOM 119 OD2 ASP A 10 0.084 9.250 -3.077 1.00 0.00 O ATOM 0 H ASP A 10 1.451 9.786 -0.781 1.00 0.00 H new ATOM 0 HA ASP A 10 0.105 12.326 -0.074 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -0.689 12.245 -2.227 1.00 0.00 H new ATOM 0 HB3 ASP A 10 0.910 11.547 -2.387 1.00 0.00 H new ATOM 124 N GLY A 11 -1.540 9.386 0.146 1.00 0.00 N ATOM 125 CA GLY A 11 -2.338 8.576 1.105 1.00 0.00 C ATOM 126 C GLY A 11 -3.854 8.865 0.878 1.00 0.00 C ATOM 127 O GLY A 11 -4.351 9.866 1.400 1.00 0.00 O ATOM 0 H GLY A 11 -1.259 8.852 -0.676 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.132 7.515 0.964 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.057 8.822 2.129 1.00 0.00 H new HETATM 131 N DSN A 12 -4.631 8.072 0.110 1.00 0.00 N HETATM 132 CA DSN A 12 -4.156 7.218 -1.014 1.00 0.00 C HETATM 133 C DSN A 12 -4.664 5.750 -0.879 1.00 0.00 C HETATM 134 O DSN A 12 -5.669 5.538 -0.187 1.00 0.00 O HETATM 135 CB DSN A 12 -4.013 8.021 -2.337 1.00 0.00 C HETATM 136 OG DSN A 12 -3.532 7.186 -3.382 1.00 0.00 O HETATM 0 HG DSN A 12 -3.450 7.709 -4.207 1.00 0.00 H new HETATM 0 HB3 DSN A 12 -4.978 8.444 -2.618 1.00 0.00 H new HETATM 0 HB2 DSN A 12 -3.329 8.857 -2.189 1.00 0.00 H new HETATM 0 HA DSN A 12 -3.104 6.935 -0.995 1.00 0.00 H new HETATM 142 N LME A 13 -4.109 4.717 -1.542 1.00 0.00 N HETATM 143 CA LME A 13 -4.677 3.376 -1.814 1.00 0.00 C HETATM 144 CB LME A 13 -4.914 3.042 -3.348 1.00 0.00 C HETATM 145 C1 LME A 13 -6.097 2.060 -3.586 1.00 0.00 C HETATM 146 CG LME A 13 -5.172 4.300 -4.245 1.00 0.00 C HETATM 147 CD LME A 13 -6.105 4.085 -5.457 1.00 0.00 C HETATM 148 OE1 LME A 13 -7.335 4.250 -5.305 1.00 0.00 O HETATM 149 OE2 LME A 13 -5.603 3.755 -6.554 1.00 0.00 O HETATM 150 C LME A 13 -4.183 2.230 -0.842 1.00 0.00 C HETATM 151 O LME A 13 -3.606 2.559 0.193 1.00 0.00 O HETATM 0 HG3 LME A 13 -5.595 5.087 -3.621 1.00 0.00 H new HETATM 0 HG2 LME A 13 -4.212 4.665 -4.610 1.00 0.00 H new HETATM 0 HE2 LME A 13 -6.308 3.427 -7.151 1.00 0.00 H new HETATM 0 HB LME A 13 -3.972 2.578 -3.640 1.00 0.00 H new HETATM 0 HA LME A 13 -5.717 3.433 -1.494 1.00 0.00 H new HETATM 0 H13 LME A 13 -5.898 1.120 -3.072 1.00 0.00 H new HETATM 0 H12 LME A 13 -7.017 2.498 -3.199 1.00 0.00 H new HETATM 0 H11 LME A 13 -6.206 1.873 -4.654 1.00 0.00 H new HETATM 160 C KYN A 14 -2.723 -0.037 0.212 1.00 0.00 C HETATM 161 N KYN A 14 -4.536 0.956 -1.098 1.00 0.00 N HETATM 162 C1 KYN A 14 -4.394 -2.756 0.161 1.00 0.00 C HETATM 163 N1 KYN A 14 -3.784 -4.237 2.746 1.00 0.00 N HETATM 164 O2 KYN A 14 -3.196 -2.945 -0.054 1.00 0.00 O HETATM 165 CA KYN A 14 -3.870 -0.343 -0.780 1.00 0.00 C HETATM 166 CB KYN A 14 -4.932 -1.374 -0.302 1.00 0.00 C HETATM 167 CG KYN A 14 -4.892 -4.513 2.052 1.00 0.00 C HETATM 168 CZ KYN A 14 -7.256 -5.220 0.743 1.00 0.00 C HETATM 169 CD1 KYN A 14 -5.729 -5.502 2.578 1.00 0.00 C HETATM 170 CD2 KYN A 14 -5.235 -3.853 0.836 1.00 0.00 C HETATM 171 CE1 KYN A 14 -6.902 -5.850 1.923 1.00 0.00 C HETATM 172 CE2 KYN A 14 -6.435 -4.237 0.206 1.00 0.00 C HETATM 173 O KYN A 14 -1.749 0.686 -0.027 1.00 0.00 O HETATM 0 HN1A KYN A 14 -3.136 -3.524 2.410 1.00 0.00 H new HETATM 0 HZ KYN A 14 -8.180 -5.495 0.235 1.00 0.00 H new HETATM 0 HN1 KYN A 14 -3.586 -4.739 3.612 1.00 0.00 H new HETATM 0 HE2 KYN A 14 -6.726 -3.751 -0.725 1.00 0.00 H new HETATM 0 HE1 KYN A 14 -7.547 -6.623 2.340 1.00 0.00 H new HETATM 0 HD1 KYN A 14 -5.459 -6.002 3.508 1.00 0.00 H new HETATM 0 HBA KYN A 14 -5.639 -1.538 -1.115 1.00 0.00 H new HETATM 0 HB KYN A 14 -5.491 -0.931 0.522 1.00 0.00 H new HETATM 0 HA KYN A 14 -3.414 -0.820 -1.647 1.00 0.00 H new HETATM 0 H2 KYN A 14 -5.327 0.979 -1.741 1.00 0.00 H new TER 184 KYN A 14 HETATM 185 C1 DKA A 1 5.063 -5.032 3.830 1.00 0.00 C HETATM 186 O1 DKA A 1 5.836 -4.364 3.139 1.00 0.00 O HETATM 187 C2 DKA A 1 5.028 -4.784 5.368 1.00 0.00 C HETATM 188 C3 DKA A 1 6.216 -3.999 5.963 1.00 0.00 C HETATM 189 C4 DKA A 1 6.008 -3.590 7.437 1.00 0.00 C HETATM 190 C5 DKA A 1 7.305 -3.149 8.136 1.00 0.00 C HETATM 191 C6 DKA A 1 7.999 -4.310 8.874 1.00 0.00 C HETATM 192 C7 DKA A 1 8.586 -3.890 10.234 1.00 0.00 C HETATM 193 C8 DKA A 1 9.112 -2.442 10.236 1.00 0.00 C HETATM 194 C9 DKA A 1 10.213 -2.209 11.288 1.00 0.00 C HETATM 195 C10 DKA A 1 10.585 -0.729 11.442 1.00 0.00 C HETATM 0 H103 DKA A 1 10.949 -0.344 10.489 1.00 0.00 H new HETATM 0 H102 DKA A 1 9.706 -0.163 11.750 1.00 0.00 H new HETATM 0 H101 DKA A 1 11.365 -0.627 12.196 1.00 0.00 H new HETATM 0 H92 DKA A 1 9.878 -2.597 12.250 1.00 0.00 H new HETATM 0 H91 DKA A 1 11.102 -2.775 11.009 1.00 0.00 H new HETATM 0 H82 DKA A 1 9.503 -2.201 9.248 1.00 0.00 H new HETATM 0 H81 DKA A 1 8.284 -1.759 10.426 1.00 0.00 H new HETATM 0 H72 DKA A 1 7.820 -3.995 11.003 1.00 0.00 H new HETATM 0 H71 DKA A 1 9.398 -4.567 10.499 1.00 0.00 H new HETATM 0 H62 DKA A 1 7.282 -5.117 9.027 1.00 0.00 H new HETATM 0 H61 DKA A 1 8.797 -4.707 8.247 1.00 0.00 H new HETATM 0 H52 DKA A 1 7.989 -2.732 7.397 1.00 0.00 H new HETATM 0 H51 DKA A 1 7.079 -2.354 8.846 1.00 0.00 H new HETATM 0 H42 DKA A 1 5.285 -2.776 7.482 1.00 0.00 H new HETATM 0 H41 DKA A 1 5.577 -4.430 7.982 1.00 0.00 H new HETATM 0 H32 DKA A 1 7.117 -4.607 5.887 1.00 0.00 H new HETATM 0 H31 DKA A 1 6.384 -3.103 5.366 1.00 0.00 H new HETATM 0 H22 DKA A 1 4.110 -4.247 5.607 1.00 0.00 H new HETATM 0 H21 DKA A 1 4.972 -5.750 5.869 1.00 0.00 H new