USER MOD reduce.3.24.130724 H: found=0, std=0, add=108, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 94 hydrogens (28 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 6 DTR HN2 : A 6 DTR N : A 5 GLU C :(H bumps) USER MOD NoAdj-H: A 6 DTR H : A 6 DTR N : A 5 GLU C :(H bumps) USER MOD NoAdj-H: A 7 IAM H : A 7 IAM N : A 6 DTR C :(H bumps) USER MOD Single : A 1 TYR N :NH3+ 166:sc= -0.111 (180deg=-0.352) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ -163:sc= -25.8! (180deg=-27.3!) USER MOD Single : A 11 SER OG : rot 42:sc= 0.0601 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -0.334 -7.866 1.297 1.00 0.00 N ATOM 2 CA TYR A 1 -1.307 -6.846 0.942 1.00 0.00 C ATOM 3 C TYR A 1 -0.662 -5.457 0.923 1.00 0.00 C ATOM 4 O TYR A 1 -1.355 -4.447 1.007 1.00 0.00 O ATOM 5 CB TYR A 1 -2.375 -6.882 2.036 1.00 0.00 C ATOM 6 CG TYR A 1 -3.776 -7.226 1.527 1.00 0.00 C ATOM 7 CD1 TYR A 1 -4.044 -8.492 1.048 1.00 0.00 C ATOM 8 CD2 TYR A 1 -4.770 -6.269 1.545 1.00 0.00 C ATOM 9 CE1 TYR A 1 -5.363 -8.816 0.568 1.00 0.00 C ATOM 10 CE2 TYR A 1 -6.088 -6.593 1.064 1.00 0.00 C ATOM 11 CZ TYR A 1 -6.320 -7.849 0.600 1.00 0.00 C ATOM 12 OH TYR A 1 -7.565 -8.155 0.147 1.00 0.00 O ATOM 0 H1 TYR A 1 -0.828 -8.750 1.535 1.00 0.00 H new ATOM 0 H2 TYR A 1 0.304 -8.032 0.493 1.00 0.00 H new ATOM 0 H3 TYR A 1 0.219 -7.547 2.118 1.00 0.00 H new ATOM 0 HA TYR A 1 -1.718 -7.036 -0.050 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -2.084 -7.613 2.790 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -2.407 -5.911 2.530 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -3.265 -9.240 1.033 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -4.560 -5.278 1.919 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -5.587 -9.803 0.192 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -6.875 -5.854 1.072 1.00 0.00 H new ATOM 0 HH TYR A 1 -8.146 -7.370 0.230 1.00 0.00 H new ATOM 21 N CYS A 2 0.660 -5.456 0.812 1.00 0.00 N ATOM 22 CA CYS A 2 1.405 -4.209 0.782 1.00 0.00 C ATOM 23 C CYS A 2 0.931 -3.336 1.945 1.00 0.00 C ATOM 24 O CYS A 2 0.170 -3.790 2.797 1.00 0.00 O ATOM 25 CB CYS A 2 1.259 -3.495 -0.564 1.00 0.00 C ATOM 26 SG CYS A 2 2.712 -3.633 -1.668 1.00 0.00 S ATOM 0 H CYS A 2 1.232 -6.297 0.742 1.00 0.00 H new ATOM 0 HA CYS A 2 2.469 -4.416 0.896 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.388 -3.898 -1.081 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.059 -2.439 -0.380 1.00 0.00 H new ATOM 30 N LYS A 3 1.401 -2.097 1.944 1.00 0.00 N ATOM 31 CA LYS A 3 1.036 -1.156 2.989 1.00 0.00 C ATOM 32 C LYS A 3 1.742 0.177 2.739 1.00 0.00 C ATOM 33 O LYS A 3 2.967 0.261 2.822 1.00 0.00 O ATOM 34 CB LYS A 3 1.317 -1.753 4.369 1.00 0.00 C ATOM 35 CG LYS A 3 0.030 -1.884 5.184 1.00 0.00 C ATOM 36 CD LYS A 3 -0.667 -0.529 5.328 1.00 0.00 C ATOM 37 CE LYS A 3 0.339 0.573 5.668 1.00 0.00 C ATOM 38 NZ LYS A 3 -0.299 1.621 6.495 1.00 0.00 N ATOM 0 H LYS A 3 2.032 -1.723 1.235 1.00 0.00 H new ATOM 0 HA LYS A 3 -0.036 -0.957 2.966 1.00 0.00 H new ATOM 0 HB2 LYS A 3 1.782 -2.733 4.257 1.00 0.00 H new ATOM 0 HB3 LYS A 3 2.027 -1.122 4.904 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -0.641 -2.593 4.699 1.00 0.00 H new ATOM 0 HG3 LYS A 3 0.259 -2.286 6.171 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -1.183 -0.281 4.400 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -1.425 -0.587 6.109 1.00 0.00 H new ATOM 0 HE2 LYS A 3 1.188 0.146 6.203 1.00 0.00 H new ATOM 0 HE3 LYS A 3 0.729 1.013 4.750 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 0.398 2.361 6.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -1.094 2.040 5.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -0.650 1.200 7.379 1.00 0.00 H new ATOM 47 N PHE A 4 0.940 1.188 2.437 1.00 0.00 N ATOM 48 CA PHE A 4 1.474 2.513 2.174 1.00 0.00 C ATOM 49 C PHE A 4 2.192 2.559 0.824 1.00 0.00 C ATOM 50 O PHE A 4 3.371 2.226 0.732 1.00 0.00 O ATOM 51 CB PHE A 4 2.483 2.817 3.284 1.00 0.00 C ATOM 52 CG PHE A 4 2.330 4.211 3.899 1.00 0.00 C ATOM 53 CD1 PHE A 4 2.262 5.305 3.094 1.00 0.00 C ATOM 54 CD2 PHE A 4 2.264 4.355 5.250 1.00 0.00 C ATOM 55 CE1 PHE A 4 2.121 6.598 3.664 1.00 0.00 C ATOM 56 CE2 PHE A 4 2.122 5.647 5.820 1.00 0.00 C ATOM 57 CZ PHE A 4 2.054 6.742 5.014 1.00 0.00 C ATOM 0 H PHE A 4 -0.075 1.116 2.369 1.00 0.00 H new ATOM 0 HA PHE A 4 0.663 3.241 2.149 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.378 2.070 4.071 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.491 2.717 2.882 1.00 0.00 H new ATOM 0 HD1 PHE A 4 2.315 5.190 2.021 1.00 0.00 H new ATOM 0 HD2 PHE A 4 2.320 3.486 5.889 1.00 0.00 H new ATOM 0 HE1 PHE A 4 2.067 7.467 3.025 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.068 5.761 6.893 1.00 0.00 H new ATOM 0 HZ PHE A 4 1.947 7.725 5.447 1.00 0.00 H new ATOM 66 N GLU A 5 1.447 2.973 -0.191 1.00 0.00 N ATOM 67 CA GLU A 5 1.996 3.065 -1.533 1.00 0.00 C ATOM 68 C GLU A 5 2.390 4.509 -1.847 1.00 0.00 C ATOM 69 O GLU A 5 3.043 4.773 -2.856 1.00 0.00 O ATOM 70 CB GLU A 5 1.007 2.529 -2.570 1.00 0.00 C ATOM 71 CG GLU A 5 0.074 3.638 -3.061 1.00 0.00 C ATOM 72 CD GLU A 5 -1.014 3.073 -3.977 1.00 0.00 C ATOM 73 OE1 GLU A 5 -0.729 2.723 -5.133 1.00 0.00 O ATOM 0 H GLU A 5 0.468 3.248 -0.111 1.00 0.00 H new ATOM 0 HA GLU A 5 2.891 2.445 -1.580 1.00 0.00 H new ATOM 0 HB2 GLU A 5 1.552 2.107 -3.414 1.00 0.00 H new ATOM 0 HB3 GLU A 5 0.420 1.721 -2.134 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -0.386 4.135 -2.207 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.650 4.392 -3.597 1.00 0.00 H new HETATM 80 N DTR A 6 1.977 5.407 -0.963 1.00 0.00 N HETATM 81 CA DTR A 6 2.279 6.816 -1.135 1.00 0.00 C HETATM 82 CB DTR A 6 3.595 7.106 -0.409 1.00 0.00 C HETATM 83 CG DTR A 6 4.755 6.209 -0.843 1.00 0.00 C HETATM 84 CD1 DTR A 6 5.542 5.445 -0.071 1.00 0.00 C HETATM 85 NE1 DTR A 6 6.485 4.773 -0.820 1.00 0.00 N HETATM 86 CE2 DTR A 6 6.290 5.127 -2.151 1.00 0.00 C HETATM 87 CZ2 DTR A 6 6.988 4.714 -3.291 1.00 0.00 C HETATM 88 CH2 DTR A 6 6.556 5.248 -4.512 1.00 0.00 C HETATM 89 CZ3 DTR A 6 5.487 6.135 -4.535 1.00 0.00 C HETATM 90 CE3 DTR A 6 4.779 6.557 -3.404 1.00 0.00 C HETATM 91 CD2 DTR A 6 5.231 6.010 -2.190 1.00 0.00 C HETATM 92 C DTR A 6 1.143 7.624 -0.500 1.00 0.00 C HETATM 93 O DTR A 6 1.371 8.400 0.426 1.00 0.00 O HETATM 0 HZ3 DTR A 6 5.178 6.530 -5.503 1.00 0.00 H new HETATM 0 HZ2 DTR A 6 7.822 4.015 -3.232 1.00 0.00 H new HETATM 0 HH2 DTR A 6 7.056 4.969 -5.439 1.00 0.00 H new HETATM 0 HE3 DTR A 6 3.943 7.255 -3.460 1.00 0.00 H new HETATM 0 HE1 DTR A 6 7.195 4.134 -0.463 1.00 0.00 H new HETATM 0 HD1 DTR A 6 5.448 5.365 1.012 1.00 0.00 H new HETATM 0 HB3 DTR A 6 3.870 8.147 -0.579 1.00 0.00 H new HETATM 0 HB2 DTR A 6 3.440 6.989 0.664 1.00 0.00 H new HETATM 0 HA DTR A 6 2.373 7.081 -2.188 1.00 0.00 H new HETATM 104 N IAM A 7 -0.055 7.412 -1.025 1.00 0.00 N HETATM 105 CA IAM A 7 -1.226 8.108 -0.521 1.00 0.00 C HETATM 106 CB IAM A 7 -2.249 8.141 -1.660 1.00 0.00 C HETATM 107 CG IAM A 7 -1.626 8.171 -3.055 1.00 0.00 C HETATM 108 CD1 IAM A 7 -2.255 7.555 -4.093 1.00 0.00 C HETATM 109 CE1 IAM A 7 -1.678 7.581 -5.390 1.00 0.00 C HETATM 110 CZ IAM A 7 -0.495 8.221 -5.594 1.00 0.00 C HETATM 111 CE2 IAM A 7 0.133 8.836 -4.558 1.00 0.00 C HETATM 112 CD2 IAM A 7 -0.444 8.809 -3.261 1.00 0.00 C HETATM 113 CT IAM A 7 0.130 8.250 -7.001 1.00 0.00 C HETATM 114 NH IAM A 7 0.735 6.934 -7.297 1.00 0.00 N HETATM 115 CI IAM A 7 -0.085 5.705 -7.203 1.00 0.00 C HETATM 116 CK1 IAM A 7 0.829 4.470 -7.312 1.00 0.00 C HETATM 117 CK2 IAM A 7 -1.129 5.674 -8.331 1.00 0.00 C HETATM 118 C IAM A 7 -1.832 7.369 0.672 1.00 0.00 C HETATM 119 O IAM A 7 -2.062 7.965 1.726 1.00 0.00 O HETATM 0 HK23 IAM A 7 -1.781 6.544 -8.248 1.00 0.00 H new HETATM 0 HK22 IAM A 7 -0.623 5.691 -9.296 1.00 0.00 H new HETATM 0 HK21 IAM A 7 -1.725 4.765 -8.250 1.00 0.00 H new HETATM 0 HK13 IAM A 7 1.351 4.487 -8.269 1.00 0.00 H new HETATM 0 HK12 IAM A 7 1.558 4.484 -6.501 1.00 0.00 H new HETATM 0 HK11 IAM A 7 0.227 3.564 -7.243 1.00 0.00 H new HETATM 0 HT2 IAM A 7 -0.631 8.488 -7.744 1.00 0.00 H new HETATM 0 HT1 IAM A 7 0.887 9.032 -7.058 1.00 0.00 H new HETATM 0 HN2 IAM A 7 -0.044 7.059 -1.982 1.00 0.00 H new HETATM 0 HI IAM A 7 -0.602 5.696 -6.244 1.00 0.00 H new HETATM 0 HH IAM A 7 1.717 6.873 -7.566 1.00 0.00 H new HETATM 0 HE2 IAM A 7 1.080 9.350 -4.723 1.00 0.00 H new HETATM 0 HE1 IAM A 7 -2.182 7.089 -6.221 1.00 0.00 H new HETATM 0 HD2 IAM A 7 0.062 9.300 -2.430 1.00 0.00 H new HETATM 0 HD1 IAM A 7 -3.202 7.041 -3.928 1.00 0.00 H new HETATM 0 HB1 IAM A 7 -2.894 7.266 -1.580 1.00 0.00 H new HETATM 0 HB IAM A 7 -2.885 9.018 -1.538 1.00 0.00 H new HETATM 0 HA IAM A 7 -0.951 9.110 -0.191 1.00 0.00 H new ATOM 138 N THR A 8 -2.074 6.083 0.471 1.00 0.00 N ATOM 139 CA THR A 8 -2.649 5.257 1.519 1.00 0.00 C ATOM 140 C THR A 8 -2.644 3.784 1.100 1.00 0.00 C ATOM 141 O THR A 8 -2.398 3.467 -0.062 1.00 0.00 O ATOM 142 CB THR A 8 -4.047 5.794 1.832 1.00 0.00 C ATOM 143 OG1 THR A 8 -4.178 5.622 3.241 1.00 0.00 O ATOM 144 CG2 THR A 8 -5.156 4.920 1.245 1.00 0.00 C ATOM 0 H THR A 8 -1.882 5.592 -0.402 1.00 0.00 H new ATOM 0 HA THR A 8 -2.055 5.306 2.431 1.00 0.00 H new ATOM 0 HB THR A 8 -4.141 6.808 1.443 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.056 5.946 3.530 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.127 5.346 1.497 1.00 0.00 H new ATOM 0 HG22 THR A 8 -5.049 4.876 0.161 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.083 3.914 1.658 1.00 0.00 H new ATOM 152 N PHE A 9 -2.921 2.926 2.071 1.00 0.00 N ATOM 153 CA PHE A 9 -2.951 1.495 1.819 1.00 0.00 C ATOM 154 C PHE A 9 -3.546 1.194 0.441 1.00 0.00 C ATOM 155 O PHE A 9 -4.765 1.199 0.272 1.00 0.00 O ATOM 156 CB PHE A 9 -3.843 0.870 2.893 1.00 0.00 C ATOM 157 CG PHE A 9 -4.459 -0.471 2.487 1.00 0.00 C ATOM 158 CD1 PHE A 9 -3.656 -1.509 2.130 1.00 0.00 C ATOM 159 CD2 PHE A 9 -5.811 -0.625 2.483 1.00 0.00 C ATOM 160 CE1 PHE A 9 -4.227 -2.753 1.755 1.00 0.00 C ATOM 161 CE2 PHE A 9 -6.382 -1.869 2.108 1.00 0.00 C ATOM 162 CZ PHE A 9 -5.579 -2.907 1.751 1.00 0.00 C ATOM 0 H PHE A 9 -3.127 3.194 3.033 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.939 1.091 1.845 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.257 0.729 3.801 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -4.644 1.568 3.136 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -2.583 -1.387 2.132 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -6.449 0.199 2.765 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -3.589 -3.577 1.473 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -7.455 -1.991 2.106 1.00 0.00 H new ATOM 0 HZ PHE A 9 -6.014 -3.853 1.464 1.00 0.00 H new ATOM 171 N LYS A 10 -2.658 0.941 -0.510 1.00 0.00 N ATOM 172 CA LYS A 10 -3.080 0.639 -1.867 1.00 0.00 C ATOM 173 C LYS A 10 -2.165 -0.437 -2.453 1.00 0.00 C ATOM 174 O LYS A 10 -0.983 -0.191 -2.691 1.00 0.00 O ATOM 175 CB LYS A 10 -3.141 1.916 -2.706 1.00 0.00 C ATOM 176 CG LYS A 10 -4.326 2.792 -2.287 1.00 0.00 C ATOM 177 CD LYS A 10 -4.997 3.426 -3.505 1.00 0.00 C ATOM 178 CE LYS A 10 -3.956 3.874 -4.533 1.00 0.00 C ATOM 179 NZ LYS A 10 -2.657 4.138 -3.876 1.00 0.00 N ATOM 0 H LYS A 10 -1.648 0.939 -0.367 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.092 0.234 -1.870 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.212 2.475 -2.592 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.230 1.658 -3.761 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -5.052 2.190 -1.740 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.983 3.573 -1.609 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.680 2.710 -3.962 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.595 4.282 -3.191 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.835 3.104 -5.295 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.302 4.774 -5.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.056 4.704 -4.509 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.815 4.661 -2.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -2.185 3.236 -3.665 1.00 0.00 H new ATOM 191 N SER A 11 -2.744 -1.609 -2.669 1.00 0.00 N ATOM 192 CA SER A 11 -1.995 -2.724 -3.222 1.00 0.00 C ATOM 193 C SER A 11 -1.035 -2.224 -4.304 1.00 0.00 C ATOM 194 O SER A 11 -1.464 -1.646 -5.301 1.00 0.00 O ATOM 195 CB SER A 11 -2.933 -3.788 -3.798 1.00 0.00 C ATOM 196 OG SER A 11 -3.945 -3.217 -4.623 1.00 0.00 O ATOM 0 H SER A 11 -3.724 -1.810 -2.471 1.00 0.00 H new ATOM 0 HA SER A 11 -1.421 -3.182 -2.417 1.00 0.00 H new ATOM 0 HB2 SER A 11 -2.354 -4.506 -4.379 1.00 0.00 H new ATOM 0 HB3 SER A 11 -3.399 -4.340 -2.982 1.00 0.00 H new ATOM 0 HG SER A 11 -3.553 -2.516 -5.184 1.00 0.00 H new ATOM 201 N CYS A 12 0.247 -2.464 -4.070 1.00 0.00 N ATOM 202 CA CYS A 12 1.271 -2.046 -5.012 1.00 0.00 C ATOM 203 C CYS A 12 1.039 -2.782 -6.333 1.00 0.00 C ATOM 204 O CYS A 12 1.139 -2.187 -7.404 1.00 0.00 O ATOM 205 CB CYS A 12 2.678 -2.288 -4.463 1.00 0.00 C ATOM 206 SG CYS A 12 2.881 -1.916 -2.683 1.00 0.00 S ATOM 0 H CYS A 12 0.600 -2.943 -3.241 1.00 0.00 H new ATOM 0 HA CYS A 12 1.198 -0.971 -5.179 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.946 -3.331 -4.635 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.383 -1.680 -5.030 1.00 0.00 H new TER 210 CYS A 12