USER MOD reduce.3.24.130724 H: found=0, std=0, add=108, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 106 hydrogens (40 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 7 IAM H : A 7 IAM N : A 6 DTR C :(H bumps) USER MOD NoAdj-H: A 10 193 HN2 : A 10 193 N : A 9 PHE C :(H bumps) USER MOD NoAdj-H: A 10 193 H : A 10 193 N : A 9 PHE C :(H bumps) USER MOD Single : A 1 TYR N :NH3+ -177:sc= 0.342 (180deg=0.176) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 161:sc= -0.0397 (180deg=-0.333) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0.011 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 4.489 -5.250 -2.325 1.00 0.00 N ATOM 2 CA TYR A 1 4.480 -5.489 -0.892 1.00 0.00 C ATOM 3 C TYR A 1 3.074 -5.308 -0.314 1.00 0.00 C ATOM 4 O TYR A 1 2.385 -4.344 -0.641 1.00 0.00 O ATOM 5 CB TYR A 1 5.407 -4.435 -0.285 1.00 0.00 C ATOM 6 CG TYR A 1 5.217 -3.030 -0.862 1.00 0.00 C ATOM 7 CD1 TYR A 1 4.224 -2.210 -0.369 1.00 0.00 C ATOM 8 CD2 TYR A 1 6.042 -2.583 -1.875 1.00 0.00 C ATOM 9 CE1 TYR A 1 4.045 -0.887 -0.912 1.00 0.00 C ATOM 10 CE2 TYR A 1 5.862 -1.261 -2.419 1.00 0.00 C ATOM 11 CZ TYR A 1 4.873 -0.480 -1.909 1.00 0.00 C ATOM 12 OH TYR A 1 4.705 0.770 -2.422 1.00 0.00 O ATOM 0 H1 TYR A 1 5.442 -5.429 -2.701 1.00 0.00 H new ATOM 0 H2 TYR A 1 3.810 -5.887 -2.788 1.00 0.00 H new ATOM 0 H3 TYR A 1 4.222 -4.263 -2.514 1.00 0.00 H new ATOM 0 HA TYR A 1 4.801 -6.507 -0.670 1.00 0.00 H new ATOM 0 HB2 TYR A 1 5.243 -4.399 0.792 1.00 0.00 H new ATOM 0 HB3 TYR A 1 6.441 -4.743 -0.440 1.00 0.00 H new ATOM 0 HD1 TYR A 1 3.580 -2.559 0.424 1.00 0.00 H new ATOM 0 HD2 TYR A 1 6.822 -3.224 -2.259 1.00 0.00 H new ATOM 0 HE1 TYR A 1 3.271 -0.235 -0.535 1.00 0.00 H new ATOM 0 HE2 TYR A 1 6.498 -0.899 -3.213 1.00 0.00 H new ATOM 0 HH TYR A 1 5.368 0.926 -3.127 1.00 0.00 H new ATOM 23 N CYS A 2 2.692 -6.251 0.534 1.00 0.00 N ATOM 24 CA CYS A 2 1.382 -6.209 1.162 1.00 0.00 C ATOM 25 C CYS A 2 1.326 -4.980 2.072 1.00 0.00 C ATOM 26 O CYS A 2 2.297 -4.664 2.757 1.00 0.00 O ATOM 27 CB CYS A 2 1.077 -7.499 1.924 1.00 0.00 C ATOM 28 SG CYS A 2 1.247 -9.032 0.937 1.00 0.00 S ATOM 0 H CYS A 2 3.267 -7.050 0.801 1.00 0.00 H new ATOM 0 HA CYS A 2 0.611 -6.128 0.396 1.00 0.00 H new ATOM 0 HB2 CYS A 2 1.743 -7.562 2.785 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.060 -7.444 2.311 1.00 0.00 H new ATOM 33 N LYS A 3 0.176 -4.320 2.051 1.00 0.00 N ATOM 34 CA LYS A 3 -0.020 -3.134 2.867 1.00 0.00 C ATOM 35 C LYS A 3 0.653 -1.937 2.189 1.00 0.00 C ATOM 36 O LYS A 3 1.727 -2.074 1.605 1.00 0.00 O ATOM 37 CB LYS A 3 0.460 -3.382 4.298 1.00 0.00 C ATOM 38 CG LYS A 3 -0.237 -2.441 5.281 1.00 0.00 C ATOM 39 CD LYS A 3 -1.670 -2.900 5.559 1.00 0.00 C ATOM 40 CE LYS A 3 -1.684 -4.123 6.478 1.00 0.00 C ATOM 41 NZ LYS A 3 -1.252 -3.751 7.843 1.00 0.00 N ATOM 0 H LYS A 3 -0.628 -4.584 1.482 1.00 0.00 H new ATOM 0 HA LYS A 3 -1.081 -2.899 2.949 1.00 0.00 H new ATOM 0 HB2 LYS A 3 0.262 -4.417 4.577 1.00 0.00 H new ATOM 0 HB3 LYS A 3 1.539 -3.237 4.354 1.00 0.00 H new ATOM 0 HG2 LYS A 3 0.324 -2.404 6.215 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -0.248 -1.429 4.876 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -2.233 -2.088 6.019 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -2.168 -3.141 4.620 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -2.687 -4.549 6.511 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -1.024 -4.893 6.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -1.564 -4.480 8.516 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -0.215 -3.675 7.870 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -1.673 -2.836 8.103 1.00 0.00 H new ATOM 54 N PHE A 4 -0.004 -0.793 2.292 1.00 0.00 N ATOM 55 CA PHE A 4 0.517 0.426 1.697 1.00 0.00 C ATOM 56 C PHE A 4 0.745 0.250 0.195 1.00 0.00 C ATOM 57 O PHE A 4 1.051 -0.850 -0.267 1.00 0.00 O ATOM 58 CB PHE A 4 1.858 0.714 2.374 1.00 0.00 C ATOM 59 CG PHE A 4 1.948 0.215 3.817 1.00 0.00 C ATOM 60 CD1 PHE A 4 1.337 0.907 4.816 1.00 0.00 C ATOM 61 CD2 PHE A 4 2.639 -0.922 4.100 1.00 0.00 C ATOM 62 CE1 PHE A 4 1.421 0.443 6.156 1.00 0.00 C ATOM 63 CE2 PHE A 4 2.722 -1.386 5.440 1.00 0.00 C ATOM 64 CZ PHE A 4 2.112 -0.695 6.439 1.00 0.00 C ATOM 0 H PHE A 4 -0.894 -0.683 2.779 1.00 0.00 H new ATOM 0 HA PHE A 4 -0.193 1.241 1.835 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.654 0.252 1.791 1.00 0.00 H new ATOM 0 HB3 PHE A 4 2.036 1.789 2.361 1.00 0.00 H new ATOM 0 HD1 PHE A 4 0.788 1.809 4.590 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.124 -1.471 3.307 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.937 0.993 6.950 1.00 0.00 H new ATOM 0 HE2 PHE A 4 3.270 -2.289 5.665 1.00 0.00 H new ATOM 0 HZ PHE A 4 2.176 -1.049 7.457 1.00 0.00 H new ATOM 74 N GLU A 5 0.587 1.348 -0.530 1.00 0.00 N ATOM 75 CA GLU A 5 0.771 1.328 -1.970 1.00 0.00 C ATOM 76 C GLU A 5 0.702 2.749 -2.533 1.00 0.00 C ATOM 77 O GLU A 5 0.205 2.959 -3.640 1.00 0.00 O ATOM 78 CB GLU A 5 -0.274 0.400 -2.649 1.00 0.00 C ATOM 79 CG GLU A 5 0.208 -0.455 -3.867 1.00 0.00 C ATOM 80 CD GLU A 5 -0.847 -1.154 -4.728 1.00 0.00 C ATOM 81 OE1 GLU A 5 -0.566 -1.818 -5.717 1.00 0.00 O ATOM 0 H GLU A 5 0.333 2.258 -0.146 1.00 0.00 H new ATOM 0 HA GLU A 5 1.759 0.924 -2.189 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -0.662 -0.281 -1.892 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.109 1.018 -2.980 1.00 0.00 H new ATOM 0 HG2 GLU A 5 0.791 0.195 -4.519 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.887 -1.219 -3.488 1.00 0.00 H new HETATM 88 N DTR A 6 1.209 3.689 -1.749 1.00 0.00 N HETATM 89 CA DTR A 6 1.209 5.083 -2.155 1.00 0.00 C HETATM 90 CB DTR A 6 2.058 5.832 -1.125 1.00 0.00 C HETATM 91 CG DTR A 6 1.725 5.484 0.327 1.00 0.00 C HETATM 92 CD1 DTR A 6 0.663 5.871 1.045 1.00 0.00 C HETATM 93 NE1 DTR A 6 0.700 5.359 2.325 1.00 0.00 N HETATM 94 CE2 DTR A 6 1.860 4.596 2.431 1.00 0.00 C HETATM 95 CZ2 DTR A 6 2.349 3.872 3.526 1.00 0.00 C HETATM 96 CH2 DTR A 6 3.558 3.194 3.332 1.00 0.00 C HETATM 97 CZ3 DTR A 6 4.198 3.266 2.100 1.00 0.00 C HETATM 98 CE3 DTR A 6 3.721 3.985 0.996 1.00 0.00 C HETATM 99 CD2 DTR A 6 2.507 4.658 1.215 1.00 0.00 C HETATM 100 C DTR A 6 -0.242 5.564 -2.198 1.00 0.00 C HETATM 101 O DTR A 6 -0.969 5.447 -1.213 1.00 0.00 O HETATM 0 HZ3 DTR A 6 5.137 2.725 1.985 1.00 0.00 H new HETATM 0 HZ2 DTR A 6 1.817 3.838 4.477 1.00 0.00 H new HETATM 0 HH2 DTR A 6 3.996 2.612 4.143 1.00 0.00 H new HETATM 0 HE3 DTR A 6 4.249 4.020 0.043 1.00 0.00 H new HETATM 0 HE1 DTR A 6 0.007 5.511 3.058 1.00 0.00 H new HETATM 0 HD1 DTR A 6 -0.133 6.512 0.665 1.00 0.00 H new HETATM 0 HB3 DTR A 6 3.110 5.613 -1.308 1.00 0.00 H new HETATM 0 HB2 DTR A 6 1.925 6.904 -1.271 1.00 0.00 H new HETATM 0 HA DTR A 6 1.631 5.250 -3.146 1.00 0.00 H new HETATM 0 H DTR A 6 1.720 3.401 -0.914 1.00 0.00 H new HETATM 112 N IAM A 7 -0.621 6.097 -3.351 1.00 0.00 N HETATM 113 CA IAM A 7 -1.972 6.597 -3.535 1.00 0.00 C HETATM 114 CB IAM A 7 -1.933 7.562 -4.722 1.00 0.00 C HETATM 115 CG IAM A 7 -0.742 8.522 -4.705 1.00 0.00 C HETATM 116 CD1 IAM A 7 -0.479 9.259 -3.593 1.00 0.00 C HETATM 117 CE1 IAM A 7 0.628 10.149 -3.575 1.00 0.00 C HETATM 118 CZ IAM A 7 1.424 10.264 -4.672 1.00 0.00 C HETATM 119 CE2 IAM A 7 1.162 9.526 -5.784 1.00 0.00 C HETATM 120 CD2 IAM A 7 0.054 8.637 -5.800 1.00 0.00 C HETATM 121 CT IAM A 7 2.625 11.228 -4.653 1.00 0.00 C HETATM 122 NH IAM A 7 2.153 12.592 -4.328 1.00 0.00 N HETATM 123 CI IAM A 7 2.914 13.429 -3.376 1.00 0.00 C HETATM 124 CK1 IAM A 7 1.974 14.475 -2.748 1.00 0.00 C HETATM 125 CK2 IAM A 7 4.056 14.143 -4.119 1.00 0.00 C HETATM 126 C IAM A 7 -2.940 5.456 -3.854 1.00 0.00 C HETATM 127 O IAM A 7 -4.108 5.694 -4.159 1.00 0.00 O HETATM 0 HK23 IAM A 7 4.721 13.402 -4.562 1.00 0.00 H new HETATM 0 HK22 IAM A 7 3.640 14.774 -4.905 1.00 0.00 H new HETATM 0 HK21 IAM A 7 4.617 14.760 -3.417 1.00 0.00 H new HETATM 0 HK13 IAM A 7 1.556 15.106 -3.532 1.00 0.00 H new HETATM 0 HK12 IAM A 7 1.166 13.968 -2.221 1.00 0.00 H new HETATM 0 HK11 IAM A 7 2.534 15.093 -2.046 1.00 0.00 H new HETATM 0 HT2 IAM A 7 3.358 10.899 -3.916 1.00 0.00 H new HETATM 0 HT1 IAM A 7 3.124 11.225 -5.622 1.00 0.00 H new HETATM 0 HN2 IAM A 7 0.128 6.411 -3.969 1.00 0.00 H new HETATM 0 HI IAM A 7 3.332 12.799 -2.591 1.00 0.00 H new HETATM 0 HH IAM A 7 1.303 12.955 -4.760 1.00 0.00 H new HETATM 0 HE2 IAM A 7 1.802 9.617 -6.662 1.00 0.00 H new HETATM 0 HE1 IAM A 7 0.839 10.739 -2.683 1.00 0.00 H new HETATM 0 HD2 IAM A 7 -0.158 8.047 -6.692 1.00 0.00 H new HETATM 0 HD1 IAM A 7 -1.118 9.167 -2.715 1.00 0.00 H new HETATM 0 HB1 IAM A 7 -1.908 6.984 -5.646 1.00 0.00 H new HETATM 0 HB IAM A 7 -2.855 8.143 -4.735 1.00 0.00 H new HETATM 0 HA IAM A 7 -2.316 7.086 -2.623 1.00 0.00 H new ATOM 146 N THR A 8 -2.420 4.241 -3.771 1.00 0.00 N ATOM 147 CA THR A 8 -3.223 3.062 -4.046 1.00 0.00 C ATOM 148 C THR A 8 -3.217 2.120 -2.840 1.00 0.00 C ATOM 149 O THR A 8 -3.687 0.985 -2.930 1.00 0.00 O ATOM 150 CB THR A 8 -2.691 2.414 -5.324 1.00 0.00 C ATOM 151 OG1 THR A 8 -3.026 3.344 -6.351 1.00 0.00 O ATOM 152 CG2 THR A 8 -3.458 1.146 -5.703 1.00 0.00 C ATOM 0 H THR A 8 -1.451 4.047 -3.517 1.00 0.00 H new ATOM 0 HA THR A 8 -4.268 3.325 -4.209 1.00 0.00 H new ATOM 0 HB THR A 8 -1.636 2.173 -5.195 1.00 0.00 H new ATOM 0 HG1 THR A 8 -2.715 3.003 -7.215 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.039 0.727 -6.618 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.375 0.416 -4.898 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.508 1.390 -5.864 1.00 0.00 H new ATOM 160 N PHE A 9 -2.683 2.623 -1.737 1.00 0.00 N ATOM 161 CA PHE A 9 -2.609 1.841 -0.516 1.00 0.00 C ATOM 162 C PHE A 9 -3.830 0.929 -0.374 1.00 0.00 C ATOM 163 O PHE A 9 -4.967 1.387 -0.485 1.00 0.00 O ATOM 164 CB PHE A 9 -2.589 2.833 0.649 1.00 0.00 C ATOM 165 CG PHE A 9 -3.103 2.253 1.970 1.00 0.00 C ATOM 166 CD1 PHE A 9 -2.743 0.996 2.346 1.00 0.00 C ATOM 167 CD2 PHE A 9 -3.919 2.994 2.765 1.00 0.00 C ATOM 168 CE1 PHE A 9 -3.220 0.458 3.570 1.00 0.00 C ATOM 169 CE2 PHE A 9 -4.395 2.457 3.990 1.00 0.00 C ATOM 170 CZ PHE A 9 -4.036 1.202 4.367 1.00 0.00 C ATOM 0 H PHE A 9 -2.297 3.564 -1.664 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.719 1.212 -0.530 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.569 3.188 0.793 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.194 3.700 0.385 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -2.095 0.408 1.714 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -4.205 3.991 2.465 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -2.936 -0.540 3.869 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -5.043 3.046 4.622 1.00 0.00 H new ATOM 0 HZ PHE A 9 -4.398 0.794 5.299 1.00 0.00 H new HETATM 180 N 193 A 10 -3.554 -0.341 -0.130 1.00 0.00 N HETATM 181 CA 193 A 10 -4.616 -1.321 0.027 1.00 0.00 C HETATM 182 CB 193 A 10 -5.301 -1.589 -1.314 1.00 0.00 C HETATM 183 CG 193 A 10 -4.448 -2.508 -2.192 1.00 0.00 C HETATM 184 ND 193 A 10 -2.964 -2.150 -2.078 1.00 0.00 N HETATM 185 CE 193 A 10 -2.145 -3.356 -2.328 1.00 0.00 C HETATM 186 OE 193 A 10 -2.694 -4.431 -2.577 1.00 0.00 O HETATM 187 CZ 193 A 10 -0.609 -3.269 -2.276 1.00 0.00 C HETATM 188 CT 193 A 10 -0.005 -4.654 -2.572 1.00 0.00 C HETATM 189 NH 193 A 10 1.470 -4.570 -2.525 1.00 0.00 N HETATM 190 C 193 A 10 -4.049 -2.639 0.559 1.00 0.00 C HETATM 191 O 193 A 10 -2.860 -2.916 0.400 1.00 0.00 O HETATM 0 HZ2 193 A 10 -0.287 -2.923 -1.294 1.00 0.00 H new HETATM 0 HZ1 193 A 10 -0.251 -2.541 -3.004 1.00 0.00 H new HETATM 0 HT2 193 A 10 -0.329 -5.001 -3.553 1.00 0.00 H new HETATM 0 HT1 193 A 10 -0.362 -5.381 -1.843 1.00 0.00 H new HETATM 0 HH2 193 A 10 2.034 -5.402 -2.699 1.00 0.00 H new HETATM 0 HH 193 A 10 1.924 -3.680 -2.319 1.00 0.00 H new HETATM 0 HG2 193 A 10 -4.768 -2.424 -3.231 1.00 0.00 H new HETATM 0 HG1 193 A 10 -4.600 -3.546 -1.894 1.00 0.00 H new HETATM 0 HD 193 A 10 -2.597 -1.223 -1.863 1.00 0.00 H new HETATM 0 HB2 193 A 10 -5.477 -0.646 -1.832 1.00 0.00 H new HETATM 0 HB1 193 A 10 -6.276 -2.045 -1.143 1.00 0.00 H new HETATM 0 HA 193 A 10 -5.341 -0.919 0.734 1.00 0.00 H new ATOM 204 N SER A 11 -4.923 -3.416 1.179 1.00 0.00 N ATOM 205 CA SER A 11 -4.525 -4.699 1.734 1.00 0.00 C ATOM 206 C SER A 11 -3.645 -5.453 0.735 1.00 0.00 C ATOM 207 O SER A 11 -3.543 -5.059 -0.428 1.00 0.00 O ATOM 208 CB SER A 11 -5.771 -5.527 2.133 1.00 0.00 C ATOM 209 OG SER A 11 -6.913 -5.239 1.318 1.00 0.00 O ATOM 0 H SER A 11 -5.907 -3.182 1.310 1.00 0.00 H new ATOM 0 HA SER A 11 -3.939 -4.531 2.638 1.00 0.00 H new ATOM 0 HB2 SER A 11 -5.535 -6.589 2.058 1.00 0.00 H new ATOM 0 HB3 SER A 11 -6.015 -5.328 3.176 1.00 0.00 H new ATOM 0 HG SER A 11 -7.670 -5.788 1.610 1.00 0.00 H new ATOM 215 N CYS A 12 -3.033 -6.521 1.221 1.00 0.00 N ATOM 216 CA CYS A 12 -2.165 -7.332 0.384 1.00 0.00 C ATOM 217 C CYS A 12 -2.834 -7.496 -0.983 1.00 0.00 C ATOM 218 O CYS A 12 -3.233 -6.429 -1.647 1.00 0.00 O ATOM 219 CB CYS A 12 -1.855 -8.683 1.033 1.00 0.00 C ATOM 220 SG CYS A 12 -0.495 -9.620 0.246 1.00 0.00 S ATOM 0 H CYS A 12 -3.120 -6.845 2.184 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.204 -6.833 0.260 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.604 -8.518 2.081 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.757 -9.295 1.014 1.00 0.00 H new TER 225 CYS A 12