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+ -147:sc= 1.26 (180deg=0.375) 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+ -120:sc= -30.5! (180deg=-36.1!) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 1.527 -7.796 -1.280 1.00 0.00 N ATOM 2 CA TYR A 1 0.975 -6.610 -0.646 1.00 0.00 C ATOM 3 C TYR A 1 2.064 -5.571 -0.384 1.00 0.00 C ATOM 4 O TYR A 1 3.124 -5.896 0.147 1.00 0.00 O ATOM 5 CB TYR A 1 0.398 -7.079 0.691 1.00 0.00 C ATOM 6 CG TYR A 1 1.412 -7.781 1.595 1.00 0.00 C ATOM 7 CD1 TYR A 1 2.160 -7.047 2.495 1.00 0.00 C ATOM 8 CD2 TYR A 1 1.581 -9.148 1.511 1.00 0.00 C ATOM 9 CE1 TYR A 1 3.115 -7.709 3.344 1.00 0.00 C ATOM 10 CE2 TYR A 1 2.536 -9.811 2.361 1.00 0.00 C ATOM 11 CZ TYR A 1 3.256 -9.058 3.236 1.00 0.00 C ATOM 12 OH TYR A 1 4.158 -9.682 4.039 1.00 0.00 O ATOM 0 H1 TYR A 1 0.821 -8.205 -1.925 1.00 0.00 H new ATOM 0 H2 TYR A 1 2.379 -7.538 -1.818 1.00 0.00 H new ATOM 0 H3 TYR A 1 1.776 -8.495 -0.551 1.00 0.00 H new ATOM 0 HA TYR A 1 0.224 -6.146 -1.285 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -0.010 -6.218 1.221 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -0.433 -7.758 0.498 1.00 0.00 H new ATOM 0 HD1 TYR A 1 2.028 -5.977 2.561 1.00 0.00 H new ATOM 0 HD2 TYR A 1 0.996 -9.721 0.807 1.00 0.00 H new ATOM 0 HE1 TYR A 1 3.707 -7.147 4.051 1.00 0.00 H new ATOM 0 HE2 TYR A 1 2.677 -10.880 2.305 1.00 0.00 H new ATOM 0 HH TYR A 1 4.151 -10.644 3.853 1.00 0.00 H new ATOM 21 N CYS A 2 1.764 -4.337 -0.767 1.00 0.00 N ATOM 22 CA CYS A 2 2.706 -3.246 -0.579 1.00 0.00 C ATOM 23 C CYS A 2 2.294 -2.468 0.672 1.00 0.00 C ATOM 24 O CYS A 2 3.049 -2.399 1.643 1.00 0.00 O ATOM 25 CB CYS A 2 2.781 -2.345 -1.811 1.00 0.00 C ATOM 26 SG CYS A 2 3.567 -3.112 -3.276 1.00 0.00 S ATOM 0 H CYS A 2 0.883 -4.069 -1.206 1.00 0.00 H new ATOM 0 HA CYS A 2 3.710 -3.648 -0.443 1.00 0.00 H new ATOM 0 HB2 CYS A 2 1.771 -2.035 -2.079 1.00 0.00 H new ATOM 0 HB3 CYS A 2 3.334 -1.442 -1.551 1.00 0.00 H new ATOM 30 N LYS A 3 1.099 -1.899 0.612 1.00 0.00 N ATOM 31 CA LYS A 3 0.577 -1.129 1.728 1.00 0.00 C ATOM 32 C LYS A 3 1.487 0.076 1.977 1.00 0.00 C ATOM 33 O LYS A 3 2.709 -0.039 1.911 1.00 0.00 O ATOM 34 CB LYS A 3 0.390 -2.023 2.955 1.00 0.00 C ATOM 35 CG LYS A 3 1.454 -1.728 4.015 1.00 0.00 C ATOM 36 CD LYS A 3 1.033 -0.557 4.904 1.00 0.00 C ATOM 37 CE LYS A 3 0.112 -1.029 6.032 1.00 0.00 C ATOM 38 NZ LYS A 3 0.705 -0.711 7.351 1.00 0.00 N ATOM 0 H LYS A 3 0.476 -1.956 -0.194 1.00 0.00 H new ATOM 0 HA LYS A 3 -0.414 -0.739 1.494 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -0.603 -1.865 3.377 1.00 0.00 H new ATOM 0 HB3 LYS A 3 0.447 -3.070 2.659 1.00 0.00 H new ATOM 0 HG2 LYS A 3 1.617 -2.614 4.628 1.00 0.00 H new ATOM 0 HG3 LYS A 3 2.402 -1.498 3.529 1.00 0.00 H new ATOM 0 HD2 LYS A 3 1.917 -0.080 5.327 1.00 0.00 H new ATOM 0 HD3 LYS A 3 0.522 0.195 4.303 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -0.862 -0.549 5.939 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -0.053 -2.103 5.950 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 0.068 -1.037 8.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 1.624 -1.189 7.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 0.840 0.317 7.432 1.00 0.00 H new ATOM 47 N PHE A 4 0.854 1.205 2.260 1.00 0.00 N ATOM 48 CA PHE A 4 1.591 2.431 2.521 1.00 0.00 C ATOM 49 C PHE A 4 2.514 2.775 1.349 1.00 0.00 C ATOM 50 O PHE A 4 3.697 2.446 1.370 1.00 0.00 O ATOM 51 CB PHE A 4 2.441 2.185 3.769 1.00 0.00 C ATOM 52 CG PHE A 4 1.801 2.688 5.064 1.00 0.00 C ATOM 53 CD1 PHE A 4 0.448 2.791 5.161 1.00 0.00 C ATOM 54 CD2 PHE A 4 2.586 3.030 6.123 1.00 0.00 C ATOM 55 CE1 PHE A 4 -0.144 3.256 6.364 1.00 0.00 C ATOM 56 CE2 PHE A 4 1.992 3.495 7.326 1.00 0.00 C ATOM 57 CZ PHE A 4 0.639 3.598 7.420 1.00 0.00 C ATOM 0 H PHE A 4 -0.160 1.297 2.314 1.00 0.00 H new ATOM 0 HA PHE A 4 0.897 3.260 2.659 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.632 1.116 3.861 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.408 2.672 3.640 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -0.176 2.519 4.322 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.660 2.948 6.048 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.218 3.338 6.440 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.614 3.767 8.166 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.187 3.952 8.335 1.00 0.00 H new ATOM 66 N GLU A 5 1.935 3.435 0.355 1.00 0.00 N ATOM 67 CA GLU A 5 2.690 3.826 -0.822 1.00 0.00 C ATOM 68 C GLU A 5 2.962 5.333 -0.802 1.00 0.00 C ATOM 69 O GLU A 5 3.794 5.827 -1.561 1.00 0.00 O ATOM 70 CB GLU A 5 1.960 3.419 -2.102 1.00 0.00 C ATOM 71 CG GLU A 5 1.196 2.109 -1.906 1.00 0.00 C ATOM 72 CD GLU A 5 0.749 1.526 -3.248 1.00 0.00 C ATOM 73 OE1 GLU A 5 0.658 0.299 -3.393 1.00 0.00 O ATOM 0 H GLU A 5 0.952 3.708 0.342 1.00 0.00 H new ATOM 0 HA GLU A 5 3.646 3.303 -0.806 1.00 0.00 H new ATOM 0 HB2 GLU A 5 1.267 4.207 -2.396 1.00 0.00 H new ATOM 0 HB3 GLU A 5 2.678 3.307 -2.914 1.00 0.00 H new ATOM 0 HG2 GLU A 5 1.829 1.390 -1.386 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.325 2.283 -1.274 1.00 0.00 H new HETATM 80 N DTR A 6 2.245 6.018 0.076 1.00 0.00 N HETATM 81 CA DTR A 6 2.399 7.457 0.207 1.00 0.00 C HETATM 82 CB DTR A 6 2.969 7.742 1.598 1.00 0.00 C HETATM 83 CG DTR A 6 3.700 6.556 2.226 1.00 0.00 C HETATM 84 CD1 DTR A 6 3.435 5.944 3.389 1.00 0.00 C HETATM 85 NE1 DTR A 6 4.312 4.906 3.628 1.00 0.00 N HETATM 86 CE2 DTR A 6 5.191 4.849 2.553 1.00 0.00 C HETATM 87 CZ2 DTR A 6 6.258 3.975 2.323 1.00 0.00 C HETATM 88 CH2 DTR A 6 6.975 4.162 1.135 1.00 0.00 C HETATM 89 CZ3 DTR A 6 6.605 5.179 0.264 1.00 0.00 C HETATM 90 CE3 DTR A 6 5.540 6.062 0.478 1.00 0.00 C HETATM 91 CD2 DTR A 6 4.836 5.855 1.677 1.00 0.00 C HETATM 92 C DTR A 6 1.016 8.096 0.068 1.00 0.00 C HETATM 93 O DTR A 6 0.691 9.046 0.779 1.00 0.00 O HETATM 0 HZ3 DTR A 6 7.185 5.298 -0.651 1.00 0.00 H new HETATM 0 HZ2 DTR A 6 6.518 3.189 3.032 1.00 0.00 H new HETATM 0 HH2 DTR A 6 7.818 3.514 0.895 1.00 0.00 H new HETATM 0 HE3 DTR A 6 5.277 6.848 -0.230 1.00 0.00 H new HETATM 0 HE1 DTR A 6 4.315 4.293 4.443 1.00 0.00 H new HETATM 0 HD1 DTR A 6 2.627 6.231 4.062 1.00 0.00 H new HETATM 0 HB3 DTR A 6 3.656 8.585 1.532 1.00 0.00 H new HETATM 0 HB2 DTR A 6 2.156 8.045 2.258 1.00 0.00 H new HETATM 0 HA DTR A 6 3.066 7.861 -0.555 1.00 0.00 H new HETATM 104 N IAM A 7 0.235 7.546 -0.852 1.00 0.00 N HETATM 105 CA IAM A 7 -1.107 8.048 -1.093 1.00 0.00 C HETATM 106 CB IAM A 7 -1.503 7.607 -2.503 1.00 0.00 C HETATM 107 CG IAM A 7 -3.014 7.522 -2.725 1.00 0.00 C HETATM 108 CD1 IAM A 7 -3.642 6.316 -2.680 1.00 0.00 C HETATM 109 CE1 IAM A 7 -5.044 6.238 -2.887 1.00 0.00 C HETATM 110 CZ IAM A 7 -5.759 7.370 -3.132 1.00 0.00 C HETATM 111 CE2 IAM A 7 -5.133 8.574 -3.176 1.00 0.00 C HETATM 112 CD2 IAM A 7 -3.730 8.652 -2.970 1.00 0.00 C HETATM 113 CT IAM A 7 -7.281 7.283 -3.354 1.00 0.00 C HETATM 114 NH IAM A 7 -7.550 6.717 -4.694 1.00 0.00 N HETATM 115 CI IAM A 7 -7.654 5.252 -4.869 1.00 0.00 C HETATM 116 CK1 IAM A 7 -7.602 4.910 -6.371 1.00 0.00 C HETATM 117 CK2 IAM A 7 -8.975 4.737 -4.270 1.00 0.00 C HETATM 118 C IAM A 7 -2.100 7.462 -0.089 1.00 0.00 C HETATM 119 O IAM A 7 -2.770 8.201 0.631 1.00 0.00 O HETATM 0 HK23 IAM A 7 -9.008 4.972 -3.206 1.00 0.00 H new HETATM 0 HK22 IAM A 7 -9.814 5.216 -4.774 1.00 0.00 H new HETATM 0 HK21 IAM A 7 -9.039 3.657 -4.405 1.00 0.00 H new HETATM 0 HK13 IAM A 7 -8.431 5.397 -6.884 1.00 0.00 H new HETATM 0 HK12 IAM A 7 -6.659 5.260 -6.791 1.00 0.00 H new HETATM 0 HK11 IAM A 7 -7.679 3.831 -6.501 1.00 0.00 H new HETATM 0 HT2 IAM A 7 -7.737 6.659 -2.585 1.00 0.00 H new HETATM 0 HT1 IAM A 7 -7.729 8.273 -3.268 1.00 0.00 H new HETATM 0 HN2 IAM A 7 0.716 7.010 -1.574 1.00 0.00 H new HETATM 0 HI IAM A 7 -6.822 4.773 -4.354 1.00 0.00 H new HETATM 0 HH IAM A 7 -7.664 7.336 -5.496 1.00 0.00 H new HETATM 0 HE2 IAM A 7 -5.707 9.480 -3.369 1.00 0.00 H new HETATM 0 HE1 IAM A 7 -5.548 5.272 -2.850 1.00 0.00 H new HETATM 0 HD2 IAM A 7 -3.227 9.618 -3.008 1.00 0.00 H new HETATM 0 HD1 IAM A 7 -3.069 5.410 -2.485 1.00 0.00 H new HETATM 0 HB1 IAM A 7 -1.079 8.306 -3.224 1.00 0.00 H new HETATM 0 HB IAM A 7 -1.061 6.632 -2.706 1.00 0.00 H new HETATM 0 HA IAM A 7 -1.123 9.133 -0.987 1.00 0.00 H new ATOM 138 N THR A 8 -2.165 6.139 -0.072 1.00 0.00 N ATOM 139 CA THR A 8 -3.066 5.445 0.832 1.00 0.00 C ATOM 140 C THR A 8 -2.749 3.948 0.856 1.00 0.00 C ATOM 141 O THR A 8 -2.013 3.452 0.004 1.00 0.00 O ATOM 142 CB THR A 8 -4.501 5.755 0.400 1.00 0.00 C ATOM 143 OG1 THR A 8 -5.218 5.848 1.627 1.00 0.00 O ATOM 144 CG2 THR A 8 -5.159 4.582 -0.329 1.00 0.00 C ATOM 0 H THR A 8 -1.608 5.529 -0.670 1.00 0.00 H new ATOM 0 HA THR A 8 -2.939 5.789 1.858 1.00 0.00 H new ATOM 0 HB THR A 8 -4.505 6.632 -0.247 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.159 6.049 1.442 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.175 4.854 -0.614 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.584 4.341 -1.223 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.187 3.714 0.330 1.00 0.00 H new ATOM 152 N PHE A 9 -3.321 3.270 1.839 1.00 0.00 N ATOM 153 CA PHE A 9 -3.109 1.840 1.984 1.00 0.00 C ATOM 154 C PHE A 9 -3.618 1.082 0.757 1.00 0.00 C ATOM 155 O PHE A 9 -4.708 0.513 0.780 1.00 0.00 O ATOM 156 CB PHE A 9 -3.907 1.392 3.212 1.00 0.00 C ATOM 157 CG PHE A 9 -4.201 -0.110 3.249 1.00 0.00 C ATOM 158 CD1 PHE A 9 -3.194 -0.993 3.486 1.00 0.00 C ATOM 159 CD2 PHE A 9 -5.467 -0.559 3.044 1.00 0.00 C ATOM 160 CE1 PHE A 9 -3.467 -2.386 3.521 1.00 0.00 C ATOM 161 CE2 PHE A 9 -5.740 -1.951 3.078 1.00 0.00 C ATOM 162 CZ PHE A 9 -4.734 -2.837 3.316 1.00 0.00 C ATOM 0 H PHE A 9 -3.931 3.684 2.543 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.045 1.631 2.091 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.355 1.666 4.111 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -4.850 1.937 3.238 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -2.188 -0.635 3.647 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -6.265 0.144 2.855 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -2.668 -3.088 3.710 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -6.746 -2.308 2.915 1.00 0.00 H new ATOM 0 HZ PHE A 9 -4.942 -3.897 3.342 1.00 0.00 H new ATOM 171 N LYS A 10 -2.804 1.099 -0.289 1.00 0.00 N ATOM 172 CA LYS A 10 -3.158 0.421 -1.525 1.00 0.00 C ATOM 173 C LYS A 10 -2.177 -0.728 -1.769 1.00 0.00 C ATOM 174 O LYS A 10 -0.972 -0.508 -1.872 1.00 0.00 O ATOM 175 CB LYS A 10 -3.236 1.420 -2.680 1.00 0.00 C ATOM 176 CG LYS A 10 -1.860 2.020 -2.981 1.00 0.00 C ATOM 177 CD LYS A 10 -1.935 3.007 -4.147 1.00 0.00 C ATOM 178 CE LYS A 10 -0.608 3.061 -4.907 1.00 0.00 C ATOM 179 NZ LYS A 10 0.519 3.256 -3.969 1.00 0.00 N ATOM 0 H LYS A 10 -1.900 1.572 -0.306 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.152 -0.019 -1.448 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.622 0.923 -3.570 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.937 2.216 -2.430 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.479 2.527 -2.095 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.156 1.223 -3.220 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -2.735 2.713 -4.826 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.184 4.000 -3.772 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -0.466 2.138 -5.468 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -0.630 3.875 -5.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 1.018 4.138 -4.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.155 3.313 -2.996 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 1.177 2.455 -4.046 1.00 0.00 H new ATOM 191 N SER A 11 -2.732 -1.928 -1.854 1.00 0.00 N ATOM 192 CA SER A 11 -1.922 -3.112 -2.086 1.00 0.00 C ATOM 193 C SER A 11 -1.503 -3.181 -3.555 1.00 0.00 C ATOM 194 O SER A 11 -2.047 -2.463 -4.394 1.00 0.00 O ATOM 195 CB SER A 11 -2.676 -4.382 -1.689 1.00 0.00 C ATOM 196 OG SER A 11 -3.868 -4.555 -2.451 1.00 0.00 O ATOM 0 H SER A 11 -3.733 -2.106 -1.766 1.00 0.00 H new ATOM 0 HA SER A 11 -1.030 -3.042 -1.464 1.00 0.00 H new ATOM 0 HB2 SER A 11 -2.028 -5.247 -1.828 1.00 0.00 H new ATOM 0 HB3 SER A 11 -2.926 -4.339 -0.629 1.00 0.00 H new ATOM 0 HG SER A 11 -4.320 -5.378 -2.169 1.00 0.00 H new ATOM 201 N CYS A 12 -0.540 -4.051 -3.823 1.00 0.00 N ATOM 202 CA CYS A 12 -0.043 -4.223 -5.178 1.00 0.00 C ATOM 203 C CYS A 12 -0.638 -5.512 -5.748 1.00 0.00 C ATOM 204 O CYS A 12 -1.580 -5.468 -6.537 1.00 0.00 O ATOM 205 CB CYS A 12 1.486 -4.233 -5.221 1.00 0.00 C ATOM 206 SG CYS A 12 2.276 -2.623 -4.858 1.00 0.00 S ATOM 0 H CYS A 12 -0.091 -4.644 -3.125 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.354 -3.378 -5.793 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.851 -4.970 -4.505 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.805 -4.564 -6.209 1.00 0.00 H new TER 210 CYS A 12