USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=4 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 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 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+ -120:sc= 0.43 (180deg=0.227) 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= -0.131 USER MOD Single : A 11 SER OG : rot -111:sc= 0.754 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 3.737 -9.338 3.959 1.00 0.00 N ATOM 2 CA TYR A 1 3.461 -8.658 5.212 1.00 0.00 C ATOM 3 C TYR A 1 2.770 -7.315 4.967 1.00 0.00 C ATOM 4 O TYR A 1 3.076 -6.326 5.633 1.00 0.00 O ATOM 5 CB TYR A 1 4.822 -8.407 5.865 1.00 0.00 C ATOM 6 CG TYR A 1 5.900 -7.927 4.891 1.00 0.00 C ATOM 7 CD1 TYR A 1 5.830 -6.657 4.354 1.00 0.00 C ATOM 8 CD2 TYR A 1 6.943 -8.763 4.550 1.00 0.00 C ATOM 9 CE1 TYR A 1 6.844 -6.206 3.438 1.00 0.00 C ATOM 10 CE2 TYR A 1 7.958 -8.312 3.633 1.00 0.00 C ATOM 11 CZ TYR A 1 7.858 -7.055 3.124 1.00 0.00 C ATOM 12 OH TYR A 1 8.817 -6.629 2.257 1.00 0.00 O ATOM 0 H1 TYR A 1 3.247 -10.255 3.947 1.00 0.00 H new ATOM 0 H2 TYR A 1 3.400 -8.755 3.166 1.00 0.00 H new ATOM 0 H3 TYR A 1 4.761 -9.491 3.866 1.00 0.00 H new ATOM 0 HA TYR A 1 2.802 -9.260 5.838 1.00 0.00 H new ATOM 0 HB2 TYR A 1 4.703 -7.665 6.654 1.00 0.00 H new ATOM 0 HB3 TYR A 1 5.160 -9.327 6.341 1.00 0.00 H new ATOM 0 HD1 TYR A 1 5.014 -6.002 4.621 1.00 0.00 H new ATOM 0 HD2 TYR A 1 6.998 -9.756 4.971 1.00 0.00 H new ATOM 0 HE1 TYR A 1 6.800 -5.215 3.010 1.00 0.00 H new ATOM 0 HE2 TYR A 1 8.779 -8.957 3.356 1.00 0.00 H new ATOM 0 HH TYR A 1 9.479 -7.340 2.126 1.00 0.00 H new ATOM 23 N CYS A 2 1.852 -7.323 4.011 1.00 0.00 N ATOM 24 CA CYS A 2 1.116 -6.117 3.671 1.00 0.00 C ATOM 25 C CYS A 2 2.051 -5.188 2.893 1.00 0.00 C ATOM 26 O CYS A 2 3.213 -5.022 3.258 1.00 0.00 O ATOM 27 CB CYS A 2 0.539 -5.438 4.914 1.00 0.00 C ATOM 28 SG CYS A 2 -0.360 -6.554 6.053 1.00 0.00 S ATOM 0 H CYS A 2 1.601 -8.145 3.462 1.00 0.00 H new ATOM 0 HA CYS A 2 0.259 -6.373 3.048 1.00 0.00 H new ATOM 0 HB2 CYS A 2 1.353 -4.962 5.461 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.138 -4.645 4.596 1.00 0.00 H new ATOM 33 N LYS A 3 1.508 -4.607 1.834 1.00 0.00 N ATOM 34 CA LYS A 3 2.277 -3.698 1.001 1.00 0.00 C ATOM 35 C LYS A 3 1.375 -2.554 0.534 1.00 0.00 C ATOM 36 O LYS A 3 0.185 -2.753 0.300 1.00 0.00 O ATOM 37 CB LYS A 3 2.947 -4.460 -0.144 1.00 0.00 C ATOM 38 CG LYS A 3 1.930 -4.835 -1.223 1.00 0.00 C ATOM 39 CD LYS A 3 1.885 -6.350 -1.432 1.00 0.00 C ATOM 40 CE LYS A 3 2.975 -6.802 -2.407 1.00 0.00 C ATOM 41 NZ LYS A 3 3.222 -8.255 -2.267 1.00 0.00 N ATOM 0 H LYS A 3 0.544 -4.748 1.533 1.00 0.00 H new ATOM 0 HA LYS A 3 3.089 -3.250 1.574 1.00 0.00 H new ATOM 0 HB2 LYS A 3 3.736 -3.848 -0.580 1.00 0.00 H new ATOM 0 HB3 LYS A 3 3.421 -5.362 0.243 1.00 0.00 H new ATOM 0 HG2 LYS A 3 0.942 -4.474 -0.937 1.00 0.00 H new ATOM 0 HG3 LYS A 3 2.190 -4.343 -2.160 1.00 0.00 H new ATOM 0 HD2 LYS A 3 2.015 -6.857 -0.476 1.00 0.00 H new ATOM 0 HD3 LYS A 3 0.906 -6.639 -1.816 1.00 0.00 H new ATOM 0 HE2 LYS A 3 2.674 -6.575 -3.430 1.00 0.00 H new ATOM 0 HE3 LYS A 3 3.895 -6.250 -2.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 3.964 -8.547 -2.935 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 3.529 -8.463 -1.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 2.346 -8.777 -2.472 1.00 0.00 H new ATOM 54 N PHE A 4 1.978 -1.380 0.412 1.00 0.00 N ATOM 55 CA PHE A 4 1.246 -0.204 -0.023 1.00 0.00 C ATOM 56 C PHE A 4 1.723 0.262 -1.402 1.00 0.00 C ATOM 57 O PHE A 4 2.831 -0.068 -1.822 1.00 0.00 O ATOM 58 CB PHE A 4 1.521 0.899 1.000 1.00 0.00 C ATOM 59 CG PHE A 4 1.779 0.383 2.417 1.00 0.00 C ATOM 60 CD1 PHE A 4 3.023 -0.036 2.772 1.00 0.00 C ATOM 61 CD2 PHE A 4 0.764 0.345 3.320 1.00 0.00 C ATOM 62 CE1 PHE A 4 3.262 -0.515 4.088 1.00 0.00 C ATOM 63 CE2 PHE A 4 1.001 -0.135 4.636 1.00 0.00 C ATOM 64 CZ PHE A 4 2.246 -0.554 4.992 1.00 0.00 C ATOM 0 H PHE A 4 2.966 -1.219 0.607 1.00 0.00 H new ATOM 0 HA PHE A 4 0.183 -0.434 -0.096 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.385 1.477 0.672 1.00 0.00 H new ATOM 0 HB3 PHE A 4 0.671 1.581 1.022 1.00 0.00 H new ATOM 0 HD1 PHE A 4 3.829 -0.005 2.054 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -0.223 0.680 3.037 1.00 0.00 H new ATOM 0 HE1 PHE A 4 4.250 -0.848 4.371 1.00 0.00 H new ATOM 0 HE2 PHE A 4 0.194 -0.167 5.353 1.00 0.00 H new ATOM 0 HZ PHE A 4 2.428 -0.918 5.993 1.00 0.00 H new ATOM 74 N GLU A 5 0.864 1.022 -2.064 1.00 0.00 N ATOM 75 CA GLU A 5 1.184 1.536 -3.385 1.00 0.00 C ATOM 76 C GLU A 5 1.221 3.066 -3.365 1.00 0.00 C ATOM 77 O GLU A 5 1.325 3.701 -4.413 1.00 0.00 O ATOM 78 CB GLU A 5 0.175 1.009 -4.443 1.00 0.00 C ATOM 79 CG GLU A 5 0.745 0.631 -5.851 1.00 0.00 C ATOM 80 CD GLU A 5 0.512 -0.790 -6.371 1.00 0.00 C ATOM 81 OE1 GLU A 5 0.892 -1.167 -7.472 1.00 0.00 O ATOM 0 H GLU A 5 -0.053 1.294 -1.711 1.00 0.00 H new ATOM 0 HA GLU A 5 2.174 1.177 -3.668 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -0.317 0.128 -4.031 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -0.595 1.768 -4.583 1.00 0.00 H new ATOM 0 HG2 GLU A 5 0.322 1.324 -6.578 1.00 0.00 H new ATOM 0 HG3 GLU A 5 1.821 0.806 -5.832 1.00 0.00 H new HETATM 88 N DTR A 6 1.131 3.612 -2.161 1.00 0.00 N HETATM 89 CA DTR A 6 1.153 5.055 -1.991 1.00 0.00 C HETATM 90 CB DTR A 6 2.397 5.372 -1.160 1.00 0.00 C HETATM 91 CG DTR A 6 3.716 5.056 -1.869 1.00 0.00 C HETATM 92 CD1 DTR A 6 4.649 4.161 -1.516 1.00 0.00 C HETATM 93 NE1 DTR A 6 5.707 4.156 -2.401 1.00 0.00 N HETATM 94 CE2 DTR A 6 5.433 5.105 -3.380 1.00 0.00 C HETATM 95 CZ2 DTR A 6 6.194 5.476 -4.496 1.00 0.00 C HETATM 96 CH2 DTR A 6 5.655 6.476 -5.314 1.00 0.00 C HETATM 97 CZ3 DTR A 6 4.425 7.037 -4.992 1.00 0.00 C HETATM 98 CE3 DTR A 6 3.651 6.678 -3.882 1.00 0.00 C HETATM 99 CD2 DTR A 6 4.214 5.673 -3.076 1.00 0.00 C HETATM 100 C DTR A 6 -0.150 5.467 -1.300 1.00 0.00 C HETATM 101 O DTR A 6 -0.431 5.031 -0.186 1.00 0.00 O HETATM 0 HZ3 DTR A 6 4.035 7.812 -5.651 1.00 0.00 H new HETATM 0 HZ2 DTR A 6 7.155 5.011 -4.716 1.00 0.00 H new HETATM 0 HH2 DTR A 6 6.197 6.813 -6.198 1.00 0.00 H new HETATM 0 HE3 DTR A 6 2.689 7.141 -3.660 1.00 0.00 H new HETATM 0 HE1 DTR A 6 6.537 3.565 -2.347 1.00 0.00 H new HETATM 0 HD1 DTR A 6 4.580 3.517 -0.639 1.00 0.00 H new HETATM 0 HB3 DTR A 6 2.384 6.429 -0.893 1.00 0.00 H new HETATM 0 HB2 DTR A 6 2.353 4.808 -0.229 1.00 0.00 H new HETATM 0 HA DTR A 6 1.209 5.607 -2.929 1.00 0.00 H new HETATM 112 N IAM A 7 -0.909 6.306 -1.992 1.00 0.00 N HETATM 113 CA IAM A 7 -2.175 6.783 -1.461 1.00 0.00 C HETATM 114 CB IAM A 7 -2.304 8.252 -1.864 1.00 0.00 C HETATM 115 CG IAM A 7 -1.153 9.136 -1.375 1.00 0.00 C HETATM 116 CD1 IAM A 7 -0.652 8.965 -0.122 1.00 0.00 C HETATM 117 CE1 IAM A 7 0.417 9.783 0.333 1.00 0.00 C HETATM 118 CZ IAM A 7 0.936 10.739 -0.484 1.00 0.00 C HETATM 119 CE2 IAM A 7 0.434 10.909 -1.738 1.00 0.00 C HETATM 120 CD2 IAM A 7 -0.635 10.089 -2.191 1.00 0.00 C HETATM 121 CT IAM A 7 2.094 11.625 0.008 1.00 0.00 C HETATM 122 NH IAM A 7 3.382 10.978 -0.323 1.00 0.00 N HETATM 123 CI IAM A 7 3.921 11.064 -1.698 1.00 0.00 C HETATM 124 CK1 IAM A 7 5.442 10.819 -1.670 1.00 0.00 C HETATM 125 CK2 IAM A 7 3.635 12.461 -2.276 1.00 0.00 C HETATM 126 C IAM A 7 -3.348 5.999 -2.050 1.00 0.00 C HETATM 127 O IAM A 7 -4.476 6.488 -2.074 1.00 0.00 O HETATM 0 HK23 IAM A 7 2.559 12.633 -2.297 1.00 0.00 H new HETATM 0 HK22 IAM A 7 4.111 13.217 -1.652 1.00 0.00 H new HETATM 0 HK21 IAM A 7 4.032 12.524 -3.289 1.00 0.00 H new HETATM 0 HK13 IAM A 7 5.920 11.573 -1.045 1.00 0.00 H new HETATM 0 HK12 IAM A 7 5.644 9.828 -1.262 1.00 0.00 H new HETATM 0 HK11 IAM A 7 5.839 10.882 -2.683 1.00 0.00 H new HETATM 0 HT2 IAM A 7 2.038 12.608 -0.459 1.00 0.00 H new HETATM 0 HT1 IAM A 7 2.017 11.778 1.084 1.00 0.00 H new HETATM 0 HN2 IAM A 7 -0.307 6.938 -2.521 1.00 0.00 H new HETATM 0 HI IAM A 7 3.444 10.309 -2.323 1.00 0.00 H new HETATM 0 HH IAM A 7 3.899 10.473 0.397 1.00 0.00 H new HETATM 0 HE2 IAM A 7 0.851 11.673 -2.394 1.00 0.00 H new HETATM 0 HE1 IAM A 7 0.821 9.645 1.336 1.00 0.00 H new HETATM 0 HD2 IAM A 7 -1.039 10.226 -3.194 1.00 0.00 H new HETATM 0 HD1 IAM A 7 -1.070 8.201 0.533 1.00 0.00 H new HETATM 0 HB1 IAM A 7 -2.361 8.316 -2.951 1.00 0.00 H new HETATM 0 HB IAM A 7 -3.242 8.645 -1.472 1.00 0.00 H new HETATM 0 HA IAM A 7 -2.196 6.655 -0.379 1.00 0.00 H new ATOM 146 N THR A 8 -3.042 4.796 -2.513 1.00 0.00 N ATOM 147 CA THR A 8 -4.056 3.939 -3.101 1.00 0.00 C ATOM 148 C THR A 8 -3.934 2.514 -2.557 1.00 0.00 C ATOM 149 O THR A 8 -4.591 1.599 -3.051 1.00 0.00 O ATOM 150 CB THR A 8 -3.921 4.021 -4.623 1.00 0.00 C ATOM 151 OG1 THR A 8 -3.843 5.419 -4.890 1.00 0.00 O ATOM 152 CG2 THR A 8 -5.191 3.575 -5.350 1.00 0.00 C ATOM 0 H THR A 8 -2.105 4.394 -2.493 1.00 0.00 H new ATOM 0 HA THR A 8 -5.058 4.272 -2.830 1.00 0.00 H new ATOM 0 HB THR A 8 -3.082 3.404 -4.945 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.752 5.563 -5.855 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.040 3.653 -6.427 1.00 0.00 H new ATOM 0 HG22 THR A 8 -5.415 2.541 -5.089 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.023 4.213 -5.053 1.00 0.00 H new ATOM 160 N PHE A 9 -3.088 2.373 -1.547 1.00 0.00 N ATOM 161 CA PHE A 9 -2.870 1.075 -0.931 1.00 0.00 C ATOM 162 C PHE A 9 -4.168 0.264 -0.885 1.00 0.00 C ATOM 163 O PHE A 9 -5.095 0.612 -0.156 1.00 0.00 O ATOM 164 CB PHE A 9 -2.392 1.334 0.498 1.00 0.00 C ATOM 165 CG PHE A 9 -2.701 0.195 1.473 1.00 0.00 C ATOM 166 CD1 PHE A 9 -2.215 -1.052 1.238 1.00 0.00 C ATOM 167 CD2 PHE A 9 -3.464 0.433 2.576 1.00 0.00 C ATOM 168 CE1 PHE A 9 -2.502 -2.108 2.143 1.00 0.00 C ATOM 169 CE2 PHE A 9 -3.749 -0.622 3.481 1.00 0.00 C ATOM 170 CZ PHE A 9 -3.263 -1.871 3.245 1.00 0.00 C ATOM 0 H PHE A 9 -2.546 3.135 -1.140 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.140 0.507 -1.507 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.316 1.506 0.485 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.856 2.249 0.865 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.610 -1.240 0.363 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -3.852 1.424 2.762 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -2.116 -3.099 1.956 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -4.352 -0.434 4.357 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.482 -2.674 3.933 1.00 0.00 H new HETATM 180 N 193 A 10 -4.193 -0.799 -1.674 1.00 0.00 N HETATM 181 CA 193 A 10 -5.360 -1.661 -1.732 1.00 0.00 C HETATM 182 CB 193 A 10 -6.034 -1.558 -3.103 1.00 0.00 C HETATM 183 CG 193 A 10 -5.019 -1.763 -4.230 1.00 0.00 C HETATM 184 ND 193 A 10 -4.155 -0.514 -4.424 1.00 0.00 N HETATM 185 CE 193 A 10 -3.756 -0.407 -5.843 1.00 0.00 C HETATM 186 OE 193 A 10 -4.124 -1.259 -6.653 1.00 0.00 O HETATM 187 CZ 193 A 10 -2.882 0.770 -6.309 1.00 0.00 C HETATM 188 CT 193 A 10 -2.613 0.644 -7.821 1.00 0.00 C HETATM 189 NH 193 A 10 -1.773 1.777 -8.269 1.00 0.00 N HETATM 190 C 193 A 10 -4.959 -3.118 -1.494 1.00 0.00 C HETATM 191 O 193 A 10 -5.028 -3.941 -2.404 1.00 0.00 O HETATM 0 HZ2 193 A 10 -1.940 0.777 -5.761 1.00 0.00 H new HETATM 0 HZ1 193 A 10 -3.382 1.715 -6.095 1.00 0.00 H new HETATM 0 HT2 193 A 10 -3.555 0.637 -8.369 1.00 0.00 H new HETATM 0 HT1 193 A 10 -2.112 -0.300 -8.035 1.00 0.00 H new HETATM 0 HH2 193 A 10 -1.497 1.852 -9.248 1.00 0.00 H new HETATM 0 HH 193 A 10 -1.470 2.483 -7.599 1.00 0.00 H new HETATM 0 HG2 193 A 10 -5.542 -1.995 -5.158 1.00 0.00 H new HETATM 0 HG1 193 A 10 -4.383 -2.618 -4.000 1.00 0.00 H new HETATM 0 HD 193 A 10 -3.895 0.143 -3.688 1.00 0.00 H new HETATM 0 HB2 193 A 10 -6.506 -0.581 -3.207 1.00 0.00 H new HETATM 0 HB1 193 A 10 -6.825 -2.304 -3.181 1.00 0.00 H new HETATM 0 HA 193 A 10 -6.054 -1.338 -0.956 1.00 0.00 H new ATOM 204 N SER A 11 -4.544 -3.391 -0.266 1.00 0.00 N ATOM 205 CA SER A 11 -4.131 -4.734 0.103 1.00 0.00 C ATOM 206 C SER A 11 -4.118 -4.878 1.625 1.00 0.00 C ATOM 207 O SER A 11 -4.479 -3.947 2.344 1.00 0.00 O ATOM 208 CB SER A 11 -2.746 -5.061 -0.513 1.00 0.00 C ATOM 209 OG SER A 11 -1.659 -4.534 0.254 1.00 0.00 O ATOM 0 H SER A 11 -4.485 -2.705 0.486 1.00 0.00 H new ATOM 0 HA SER A 11 -4.847 -5.452 -0.296 1.00 0.00 H new ATOM 0 HB2 SER A 11 -2.636 -6.142 -0.595 1.00 0.00 H new ATOM 0 HB3 SER A 11 -2.699 -4.658 -1.525 1.00 0.00 H new ATOM 0 HG SER A 11 -1.228 -3.809 -0.245 1.00 0.00 H new ATOM 215 N CYS A 12 -3.697 -6.053 2.074 1.00 0.00 N ATOM 216 CA CYS A 12 -3.634 -6.331 3.499 1.00 0.00 C ATOM 217 C CYS A 12 -4.986 -5.973 4.119 1.00 0.00 C ATOM 218 O CYS A 12 -5.674 -4.950 3.646 1.00 0.00 O ATOM 219 CB CYS A 12 -2.482 -5.580 4.170 1.00 0.00 C ATOM 220 SG CYS A 12 -2.320 -5.871 5.968 1.00 0.00 S ATOM 0 H CYS A 12 -3.397 -6.822 1.476 1.00 0.00 H new ATOM 0 HA CYS A 12 -3.433 -7.390 3.657 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.549 -5.866 3.685 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.615 -4.512 4.000 1.00 0.00 H new TER 225 CYS A 12