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= 0.837! (180deg=0.0234!) 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 -96:sc= 0.553 USER MOD Single : A 10 LYS NZ :NH3+ 136:sc= -26.6! (180deg=-31.8!) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 6.293 0.107 0.064 1.00 0.00 N ATOM 2 CA TYR A 1 5.435 -0.511 -0.933 1.00 0.00 C ATOM 3 C TYR A 1 4.244 -1.209 -0.276 1.00 0.00 C ATOM 4 O TYR A 1 4.159 -1.276 0.949 1.00 0.00 O ATOM 5 CB TYR A 1 6.299 -1.558 -1.641 1.00 0.00 C ATOM 6 CG TYR A 1 7.250 -2.312 -0.709 1.00 0.00 C ATOM 7 CD1 TYR A 1 8.401 -1.699 -0.258 1.00 0.00 C ATOM 8 CD2 TYR A 1 6.958 -3.603 -0.323 1.00 0.00 C ATOM 9 CE1 TYR A 1 9.297 -2.409 0.618 1.00 0.00 C ATOM 10 CE2 TYR A 1 7.854 -4.313 0.553 1.00 0.00 C ATOM 11 CZ TYR A 1 8.980 -3.681 0.980 1.00 0.00 C ATOM 12 OH TYR A 1 9.827 -4.350 1.807 1.00 0.00 O ATOM 0 H1 TYR A 1 6.950 0.765 -0.403 1.00 0.00 H new ATOM 0 H2 TYR A 1 5.709 0.628 0.749 1.00 0.00 H new ATOM 0 H3 TYR A 1 6.835 -0.629 0.560 1.00 0.00 H new ATOM 0 HA TYR A 1 5.041 0.239 -1.618 1.00 0.00 H new ATOM 0 HB2 TYR A 1 5.647 -2.277 -2.137 1.00 0.00 H new ATOM 0 HB3 TYR A 1 6.883 -1.067 -2.419 1.00 0.00 H new ATOM 0 HD1 TYR A 1 8.630 -0.688 -0.562 1.00 0.00 H new ATOM 0 HD2 TYR A 1 6.057 -4.082 -0.678 1.00 0.00 H new ATOM 0 HE1 TYR A 1 10.201 -1.941 0.980 1.00 0.00 H new ATOM 0 HE2 TYR A 1 7.637 -5.324 0.864 1.00 0.00 H new ATOM 0 HH TYR A 1 9.473 -5.247 1.982 1.00 0.00 H new ATOM 21 N CYS A 2 3.353 -1.711 -1.118 1.00 0.00 N ATOM 22 CA CYS A 2 2.170 -2.401 -0.634 1.00 0.00 C ATOM 23 C CYS A 2 1.380 -1.437 0.251 1.00 0.00 C ATOM 24 O CYS A 2 0.650 -0.583 -0.251 1.00 0.00 O ATOM 25 CB CYS A 2 2.531 -3.691 0.106 1.00 0.00 C ATOM 26 SG CYS A 2 3.181 -5.031 -0.957 1.00 0.00 S ATOM 0 H CYS A 2 3.427 -1.653 -2.134 1.00 0.00 H new ATOM 0 HA CYS A 2 1.552 -2.705 -1.479 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.274 -3.459 0.869 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.644 -4.056 0.625 1.00 0.00 H new ATOM 30 N LYS A 3 1.550 -1.605 1.555 1.00 0.00 N ATOM 31 CA LYS A 3 0.862 -0.759 2.515 1.00 0.00 C ATOM 32 C LYS A 3 1.511 0.627 2.526 1.00 0.00 C ATOM 33 O LYS A 3 2.728 0.743 2.651 1.00 0.00 O ATOM 34 CB LYS A 3 0.823 -1.431 3.890 1.00 0.00 C ATOM 35 CG LYS A 3 2.150 -1.244 4.628 1.00 0.00 C ATOM 36 CD LYS A 3 2.065 -0.082 5.619 1.00 0.00 C ATOM 37 CE LYS A 3 3.294 0.823 5.510 1.00 0.00 C ATOM 38 NZ LYS A 3 4.221 0.577 6.637 1.00 0.00 N ATOM 0 H LYS A 3 2.155 -2.315 1.969 1.00 0.00 H new ATOM 0 HA LYS A 3 -0.179 -0.621 2.223 1.00 0.00 H new ATOM 0 HB2 LYS A 3 0.011 -1.009 4.482 1.00 0.00 H new ATOM 0 HB3 LYS A 3 0.614 -2.494 3.773 1.00 0.00 H new ATOM 0 HG2 LYS A 3 2.408 -2.161 5.158 1.00 0.00 H new ATOM 0 HG3 LYS A 3 2.947 -1.056 3.909 1.00 0.00 H new ATOM 0 HD2 LYS A 3 1.163 0.499 5.427 1.00 0.00 H new ATOM 0 HD3 LYS A 3 1.984 -0.470 6.634 1.00 0.00 H new ATOM 0 HE2 LYS A 3 3.805 0.640 4.565 1.00 0.00 H new ATOM 0 HE3 LYS A 3 2.984 1.868 5.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 5.049 1.199 6.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 3.735 0.774 7.535 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 4.531 -0.416 6.621 1.00 0.00 H new ATOM 47 N PHE A 4 0.668 1.640 2.393 1.00 0.00 N ATOM 48 CA PHE A 4 1.145 3.013 2.386 1.00 0.00 C ATOM 49 C PHE A 4 2.271 3.197 1.366 1.00 0.00 C ATOM 50 O PHE A 4 3.447 3.189 1.726 1.00 0.00 O ATOM 51 CB PHE A 4 1.687 3.306 3.786 1.00 0.00 C ATOM 52 CG PHE A 4 1.648 4.785 4.172 1.00 0.00 C ATOM 53 CD1 PHE A 4 0.465 5.373 4.498 1.00 0.00 C ATOM 54 CD2 PHE A 4 2.796 5.515 4.188 1.00 0.00 C ATOM 55 CE1 PHE A 4 0.430 6.746 4.858 1.00 0.00 C ATOM 56 CE2 PHE A 4 2.761 6.888 4.544 1.00 0.00 C ATOM 57 CZ PHE A 4 1.578 7.476 4.872 1.00 0.00 C ATOM 0 H PHE A 4 -0.342 1.538 2.289 1.00 0.00 H new ATOM 0 HA PHE A 4 0.333 3.688 2.116 1.00 0.00 H new ATOM 0 HB2 PHE A 4 1.110 2.736 4.514 1.00 0.00 H new ATOM 0 HB3 PHE A 4 2.716 2.952 3.847 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -0.447 4.795 4.483 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.735 5.049 3.929 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -0.509 7.211 5.121 1.00 0.00 H new ATOM 0 HE2 PHE A 4 3.673 7.467 4.555 1.00 0.00 H new ATOM 0 HZ PHE A 4 1.551 8.521 5.143 1.00 0.00 H new ATOM 66 N GLU A 5 1.872 3.359 0.113 1.00 0.00 N ATOM 67 CA GLU A 5 2.832 3.544 -0.960 1.00 0.00 C ATOM 68 C GLU A 5 3.070 5.035 -1.208 1.00 0.00 C ATOM 69 O GLU A 5 3.826 5.407 -2.104 1.00 0.00 O ATOM 70 CB GLU A 5 2.368 2.845 -2.239 1.00 0.00 C ATOM 71 CG GLU A 5 1.398 3.727 -3.026 1.00 0.00 C ATOM 72 CD GLU A 5 0.714 2.933 -4.141 1.00 0.00 C ATOM 73 OE1 GLU A 5 1.123 3.024 -5.308 1.00 0.00 O ATOM 0 H GLU A 5 0.896 3.366 -0.183 1.00 0.00 H new ATOM 0 HA GLU A 5 3.775 3.089 -0.658 1.00 0.00 H new ATOM 0 HB2 GLU A 5 3.231 2.604 -2.860 1.00 0.00 H new ATOM 0 HB3 GLU A 5 1.884 1.902 -1.987 1.00 0.00 H new ATOM 0 HG2 GLU A 5 0.645 4.137 -2.352 1.00 0.00 H new ATOM 0 HG3 GLU A 5 1.936 4.573 -3.455 1.00 0.00 H new HETATM 80 N DTR A 6 2.412 5.850 -0.396 1.00 0.00 N HETATM 81 CA DTR A 6 2.542 7.291 -0.514 1.00 0.00 C HETATM 82 CB DTR A 6 3.635 7.744 0.457 1.00 0.00 C HETATM 83 CG DTR A 6 4.863 6.834 0.481 1.00 0.00 C HETATM 84 CD1 DTR A 6 5.335 6.110 1.506 1.00 0.00 C HETATM 85 NE1 DTR A 6 6.469 5.408 1.152 1.00 0.00 N HETATM 86 CE2 DTR A 6 6.737 5.699 -0.181 1.00 0.00 C HETATM 87 CZ2 DTR A 6 7.775 5.237 -1.000 1.00 0.00 C HETATM 88 CH2 DTR A 6 7.787 5.711 -2.317 1.00 0.00 C HETATM 89 CZ3 DTR A 6 6.799 6.593 -2.741 1.00 0.00 C HETATM 90 CE3 DTR A 6 5.755 7.063 -1.934 1.00 0.00 C HETATM 91 CD2 DTR A 6 5.763 6.575 -0.617 1.00 0.00 C HETATM 92 C DTR A 6 1.204 7.922 -0.126 1.00 0.00 C HETATM 93 O DTR A 6 1.168 8.927 0.580 1.00 0.00 O HETATM 0 HZ3 DTR A 6 6.840 6.943 -3.773 1.00 0.00 H new HETATM 0 HZ2 DTR A 6 8.533 4.545 -0.632 1.00 0.00 H new HETATM 0 HH2 DTR A 6 8.567 5.390 -3.007 1.00 0.00 H new HETATM 0 HE3 DTR A 6 4.995 7.754 -2.300 1.00 0.00 H new HETATM 0 HE1 DTR A 6 7.010 4.790 1.756 1.00 0.00 H new HETATM 0 HD1 DTR A 6 4.880 6.080 2.496 1.00 0.00 H new HETATM 0 HB3 DTR A 6 3.949 8.753 0.189 1.00 0.00 H new HETATM 0 HB2 DTR A 6 3.215 7.797 1.461 1.00 0.00 H new HETATM 0 HA DTR A 6 2.804 7.589 -1.529 1.00 0.00 H new HETATM 104 N IAM A 7 0.135 7.304 -0.607 1.00 0.00 N HETATM 105 CA IAM A 7 -1.203 7.791 -0.321 1.00 0.00 C HETATM 106 CB IAM A 7 -2.042 7.562 -1.578 1.00 0.00 C HETATM 107 CG IAM A 7 -3.551 7.557 -1.327 1.00 0.00 C HETATM 108 CD1 IAM A 7 -4.194 6.387 -1.061 1.00 0.00 C HETATM 109 CE1 IAM A 7 -5.596 6.383 -0.826 1.00 0.00 C HETATM 110 CZ IAM A 7 -6.295 7.548 -0.871 1.00 0.00 C HETATM 111 CE2 IAM A 7 -5.653 8.718 -1.135 1.00 0.00 C HETATM 112 CD2 IAM A 7 -4.252 8.722 -1.369 1.00 0.00 C HETATM 113 CT IAM A 7 -7.812 7.544 -0.615 1.00 0.00 C HETATM 114 NH IAM A 7 -8.404 6.322 -1.199 1.00 0.00 N HETATM 115 CI IAM A 7 -8.027 5.895 -2.564 1.00 0.00 C HETATM 116 CK1 IAM A 7 -8.152 7.089 -3.528 1.00 0.00 C HETATM 117 CK2 IAM A 7 -8.943 4.753 -3.037 1.00 0.00 C HETATM 118 C IAM A 7 -1.830 7.022 0.845 1.00 0.00 C HETATM 119 O IAM A 7 -2.098 7.594 1.900 1.00 0.00 O HETATM 0 HK23 IAM A 7 -8.847 3.905 -2.359 1.00 0.00 H new HETATM 0 HK22 IAM A 7 -9.978 5.096 -3.044 1.00 0.00 H new HETATM 0 HK21 IAM A 7 -8.655 4.448 -4.043 1.00 0.00 H new HETATM 0 HK13 IAM A 7 -9.181 7.448 -3.531 1.00 0.00 H new HETATM 0 HK12 IAM A 7 -7.489 7.891 -3.202 1.00 0.00 H new HETATM 0 HK11 IAM A 7 -7.874 6.775 -4.534 1.00 0.00 H new HETATM 0 HT2 IAM A 7 -8.012 7.582 0.456 1.00 0.00 H new HETATM 0 HT1 IAM A 7 -8.269 8.430 -1.056 1.00 0.00 H new HETATM 0 HN2 IAM A 7 0.348 6.904 -1.521 1.00 0.00 H new HETATM 0 HI IAM A 7 -6.997 5.539 -2.552 1.00 0.00 H new HETATM 0 HH IAM A 7 -9.073 5.773 -0.660 1.00 0.00 H new HETATM 0 HE2 IAM A 7 -6.214 9.652 -1.167 1.00 0.00 H new HETATM 0 HE1 IAM A 7 -6.110 5.446 -0.610 1.00 0.00 H new HETATM 0 HD2 IAM A 7 -3.738 9.659 -1.582 1.00 0.00 H new HETATM 0 HD1 IAM A 7 -3.634 5.453 -1.028 1.00 0.00 H new HETATM 0 HB1 IAM A 7 -1.808 8.339 -2.305 1.00 0.00 H new HETATM 0 HB IAM A 7 -1.755 6.610 -2.025 1.00 0.00 H new HETATM 0 HA IAM A 7 -1.163 8.845 -0.046 1.00 0.00 H new ATOM 138 N THR A 8 -2.044 5.733 0.613 1.00 0.00 N ATOM 139 CA THR A 8 -2.632 4.879 1.631 1.00 0.00 C ATOM 140 C THR A 8 -2.652 3.425 1.158 1.00 0.00 C ATOM 141 O THR A 8 -2.367 3.141 -0.004 1.00 0.00 O ATOM 142 CB THR A 8 -4.021 5.430 1.964 1.00 0.00 C ATOM 143 OG1 THR A 8 -4.083 5.376 3.387 1.00 0.00 O ATOM 144 CG2 THR A 8 -5.145 4.498 1.506 1.00 0.00 C ATOM 0 H THR A 8 -1.821 5.261 -0.263 1.00 0.00 H new ATOM 0 HA THR A 8 -2.037 4.883 2.545 1.00 0.00 H new ATOM 0 HB THR A 8 -4.146 6.407 1.497 1.00 0.00 H new ATOM 0 HG1 THR A 8 -4.534 4.551 3.664 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.109 4.935 1.766 1.00 0.00 H new ATOM 0 HG22 THR A 8 -5.088 4.362 0.426 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.040 3.532 1.999 1.00 0.00 H new ATOM 152 N PHE A 9 -2.993 2.540 2.083 1.00 0.00 N ATOM 153 CA PHE A 9 -3.055 1.121 1.777 1.00 0.00 C ATOM 154 C PHE A 9 -3.634 0.888 0.380 1.00 0.00 C ATOM 155 O PHE A 9 -4.851 0.866 0.205 1.00 0.00 O ATOM 156 CB PHE A 9 -3.979 0.479 2.813 1.00 0.00 C ATOM 157 CG PHE A 9 -5.232 1.301 3.125 1.00 0.00 C ATOM 158 CD1 PHE A 9 -5.194 2.255 4.094 1.00 0.00 C ATOM 159 CD2 PHE A 9 -6.379 1.077 2.433 1.00 0.00 C ATOM 160 CE1 PHE A 9 -6.356 3.018 4.383 1.00 0.00 C ATOM 161 CE2 PHE A 9 -7.544 1.841 2.723 1.00 0.00 C ATOM 162 CZ PHE A 9 -7.505 2.793 3.691 1.00 0.00 C ATOM 0 H PHE A 9 -3.230 2.779 3.046 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.054 0.690 1.804 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -4.282 -0.504 2.454 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.420 0.323 3.736 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -4.281 2.432 4.643 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -6.407 0.320 1.663 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -6.327 3.776 5.152 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -8.457 1.664 2.174 1.00 0.00 H new ATOM 0 HZ PHE A 9 -8.389 3.373 3.912 1.00 0.00 H new ATOM 171 N LYS A 10 -2.734 0.717 -0.578 1.00 0.00 N ATOM 172 CA LYS A 10 -3.140 0.485 -1.953 1.00 0.00 C ATOM 173 C LYS A 10 -2.061 -0.330 -2.669 1.00 0.00 C ATOM 174 O LYS A 10 -0.892 -0.286 -2.290 1.00 0.00 O ATOM 175 CB LYS A 10 -3.470 1.810 -2.647 1.00 0.00 C ATOM 176 CG LYS A 10 -2.195 2.584 -2.985 1.00 0.00 C ATOM 177 CD LYS A 10 -2.525 3.982 -3.511 1.00 0.00 C ATOM 178 CE LYS A 10 -1.696 4.309 -4.755 1.00 0.00 C ATOM 179 NZ LYS A 10 -0.265 4.450 -4.401 1.00 0.00 N ATOM 0 H LYS A 10 -1.725 0.735 -0.428 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.058 -0.102 -1.984 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.035 1.616 -3.559 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.106 2.415 -2.001 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.568 2.664 -2.097 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.620 2.037 -3.732 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.587 4.043 -3.751 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.330 4.722 -2.735 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -1.817 3.521 -5.498 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -2.058 5.232 -5.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 0.317 3.954 -5.105 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -0.008 5.458 -4.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -0.098 4.038 -3.461 1.00 0.00 H new ATOM 191 N SER A 11 -2.492 -1.054 -3.692 1.00 0.00 N ATOM 192 CA SER A 11 -1.577 -1.878 -4.464 1.00 0.00 C ATOM 193 C SER A 11 -1.017 -2.999 -3.587 1.00 0.00 C ATOM 194 O SER A 11 -0.705 -2.779 -2.416 1.00 0.00 O ATOM 195 CB SER A 11 -0.439 -1.039 -5.046 1.00 0.00 C ATOM 196 OG SER A 11 -0.520 -0.940 -6.465 1.00 0.00 O ATOM 0 H SER A 11 -3.463 -1.087 -4.004 1.00 0.00 H new ATOM 0 HA SER A 11 -2.129 -2.317 -5.295 1.00 0.00 H new ATOM 0 HB2 SER A 11 -0.466 -0.040 -4.611 1.00 0.00 H new ATOM 0 HB3 SER A 11 0.517 -1.482 -4.768 1.00 0.00 H new ATOM 0 HG SER A 11 0.223 -0.395 -6.798 1.00 0.00 H new ATOM 201 N CYS A 12 -0.902 -4.176 -4.186 1.00 0.00 N ATOM 202 CA CYS A 12 -0.383 -5.331 -3.474 1.00 0.00 C ATOM 203 C CYS A 12 -1.256 -5.566 -2.240 1.00 0.00 C ATOM 204 O CYS A 12 -2.145 -6.416 -2.256 1.00 0.00 O ATOM 205 CB CYS A 12 1.092 -5.153 -3.106 1.00 0.00 C ATOM 206 SG CYS A 12 1.633 -6.099 -1.635 1.00 0.00 S ATOM 0 H CYS A 12 -1.160 -4.354 -5.157 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.424 -6.209 -4.119 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.703 -5.451 -3.958 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.284 -4.094 -2.931 1.00 0.00 H new TER 210 CYS A 12