USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 106 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 PHE C :(H bumps) USER MOD NoAdj-H: A 6 DTR H : A 6 DTR N : A 5 PHE C :(H bumps) USER MOD NoAdj-H: A 7 IAM HN2 : A 7 IAM N : A 6 DTR 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+ 178:sc= 1.28 (180deg=1.08) 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 -138:sc= 1.31! USER MOD Single : A 10 LYS NZ :NH3+ 160:sc= -26! (180deg=-29.3!) USER MOD Single : A 11 SER OG : rot 110:sc= 1.54 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -5.276 -7.424 2.174 1.00 0.00 N ATOM 2 CA TYR A 1 -4.303 -7.955 1.234 1.00 0.00 C ATOM 3 C TYR A 1 -3.127 -6.992 1.063 1.00 0.00 C ATOM 4 O TYR A 1 -2.955 -6.068 1.856 1.00 0.00 O ATOM 5 CB TYR A 1 -5.036 -8.089 -0.101 1.00 0.00 C ATOM 6 CG TYR A 1 -6.386 -7.369 -0.146 1.00 0.00 C ATOM 7 CD1 TYR A 1 -6.440 -5.996 -0.024 1.00 0.00 C ATOM 8 CD2 TYR A 1 -7.549 -8.094 -0.308 1.00 0.00 C ATOM 9 CE1 TYR A 1 -7.710 -5.317 -0.066 1.00 0.00 C ATOM 10 CE2 TYR A 1 -8.820 -7.417 -0.350 1.00 0.00 C ATOM 11 CZ TYR A 1 -8.837 -6.062 -0.228 1.00 0.00 C ATOM 12 OH TYR A 1 -10.037 -5.422 -0.268 1.00 0.00 O ATOM 0 H1 TYR A 1 -6.081 -8.079 2.248 1.00 0.00 H new ATOM 0 H2 TYR A 1 -4.832 -7.314 3.108 1.00 0.00 H new ATOM 0 H3 TYR A 1 -5.613 -6.499 1.840 1.00 0.00 H new ATOM 0 HA TYR A 1 -3.905 -8.906 1.588 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -4.400 -7.696 -0.894 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -5.193 -9.147 -0.313 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -5.529 -5.429 0.103 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -7.506 -9.169 -0.403 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -7.766 -4.243 0.029 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -9.738 -7.972 -0.475 1.00 0.00 H new ATOM 0 HH TYR A 1 -10.754 -6.079 -0.389 1.00 0.00 H new ATOM 24 N CYS A 2 -2.346 -7.243 0.021 1.00 0.00 N ATOM 25 CA CYS A 2 -1.190 -6.409 -0.265 1.00 0.00 C ATOM 26 C CYS A 2 -1.686 -5.008 -0.626 1.00 0.00 C ATOM 27 O CYS A 2 -2.556 -4.856 -1.482 1.00 0.00 O ATOM 28 CB CYS A 2 -0.321 -7.011 -1.370 1.00 0.00 C ATOM 29 SG CYS A 2 1.350 -7.535 -0.835 1.00 0.00 S ATOM 0 H CYS A 2 -2.491 -8.011 -0.634 1.00 0.00 H new ATOM 0 HA CYS A 2 -0.552 -6.350 0.617 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.839 -7.873 -1.791 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.218 -6.279 -2.171 1.00 0.00 H new ATOM 34 N LYS A 3 -1.110 -4.021 0.044 1.00 0.00 N ATOM 35 CA LYS A 3 -1.481 -2.637 -0.197 1.00 0.00 C ATOM 36 C LYS A 3 -0.309 -1.726 0.178 1.00 0.00 C ATOM 37 O LYS A 3 0.048 -1.620 1.349 1.00 0.00 O ATOM 38 CB LYS A 3 -2.782 -2.298 0.533 1.00 0.00 C ATOM 39 CG LYS A 3 -2.680 -2.632 2.022 1.00 0.00 C ATOM 40 CD LYS A 3 -3.909 -2.127 2.783 1.00 0.00 C ATOM 41 CE LYS A 3 -4.717 -3.292 3.356 1.00 0.00 C ATOM 42 NZ LYS A 3 -6.166 -3.031 3.224 1.00 0.00 N ATOM 0 H LYS A 3 -0.389 -4.152 0.754 1.00 0.00 H new ATOM 0 HA LYS A 3 -1.684 -2.475 -1.256 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -3.007 -1.239 0.409 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -3.608 -2.853 0.088 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -2.586 -3.710 2.151 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -1.779 -2.181 2.439 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -3.595 -1.466 3.591 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -4.538 -1.538 2.115 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -4.458 -4.213 2.834 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -4.462 -3.438 4.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -6.700 -3.832 3.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -6.411 -2.163 3.742 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -6.408 -2.914 2.219 1.00 0.00 H new ATOM 55 N GLU A 4 0.254 -1.093 -0.840 1.00 0.00 N ATOM 56 CA GLU A 4 1.378 -0.195 -0.632 1.00 0.00 C ATOM 57 C GLU A 4 0.878 1.227 -0.359 1.00 0.00 C ATOM 58 O GLU A 4 1.636 2.188 -0.470 1.00 0.00 O ATOM 59 CB GLU A 4 2.345 -0.228 -1.849 1.00 0.00 C ATOM 60 CG GLU A 4 2.687 -1.629 -2.454 1.00 0.00 C ATOM 61 CD GLU A 4 3.989 -1.781 -3.243 1.00 0.00 C ATOM 62 OE1 GLU A 4 4.356 -2.844 -3.726 1.00 0.00 O ATOM 0 H GLU A 4 -0.046 -1.184 -1.811 1.00 0.00 H new ATOM 0 HA GLU A 4 1.936 -0.533 0.241 1.00 0.00 H new ATOM 0 HB2 GLU A 4 1.913 0.385 -2.640 1.00 0.00 H new ATOM 0 HB3 GLU A 4 3.279 0.248 -1.551 1.00 0.00 H new ATOM 0 HG2 GLU A 4 2.709 -2.348 -1.635 1.00 0.00 H new ATOM 0 HG3 GLU A 4 1.865 -1.917 -3.110 1.00 0.00 H new ATOM 69 N PHE A 5 -0.398 1.313 -0.008 1.00 0.00 N ATOM 70 CA PHE A 5 -1.007 2.600 0.280 1.00 0.00 C ATOM 71 C PHE A 5 -0.587 3.650 -0.750 1.00 0.00 C ATOM 72 O PHE A 5 -0.162 3.309 -1.851 1.00 0.00 O ATOM 73 CB PHE A 5 -0.509 3.031 1.661 1.00 0.00 C ATOM 74 CG PHE A 5 -0.749 1.993 2.761 1.00 0.00 C ATOM 75 CD1 PHE A 5 0.129 0.967 2.928 1.00 0.00 C ATOM 76 CD2 PHE A 5 -1.838 2.096 3.568 1.00 0.00 C ATOM 77 CE1 PHE A 5 -0.092 0.004 3.949 1.00 0.00 C ATOM 78 CE2 PHE A 5 -2.060 1.133 4.588 1.00 0.00 C ATOM 79 CZ PHE A 5 -1.181 0.108 4.757 1.00 0.00 C ATOM 0 H PHE A 5 -1.025 0.514 0.083 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.093 2.512 0.247 1.00 0.00 H new ATOM 0 HB2 PHE A 5 0.559 3.242 1.601 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -1.003 3.962 1.940 1.00 0.00 H new ATOM 0 HD1 PHE A 5 0.993 0.885 2.285 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -2.535 2.910 3.433 1.00 0.00 H new ATOM 0 HE1 PHE A 5 0.605 -0.810 4.083 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -2.926 1.214 5.229 1.00 0.00 H new ATOM 0 HZ PHE A 5 -1.348 -0.624 5.534 1.00 0.00 H new HETATM 89 N DTR A 6 -0.720 4.908 -0.353 1.00 0.00 N HETATM 90 CA DTR A 6 -0.360 6.010 -1.229 1.00 0.00 C HETATM 91 CB DTR A 6 -1.239 5.877 -2.475 1.00 0.00 C HETATM 92 CG DTR A 6 -2.392 6.882 -2.532 1.00 0.00 C HETATM 93 CD1 DTR A 6 -3.190 7.279 -1.532 1.00 0.00 C HETATM 94 NE1 DTR A 6 -4.122 8.200 -1.964 1.00 0.00 N HETATM 95 CE2 DTR A 6 -3.907 8.404 -3.323 1.00 0.00 C HETATM 96 CZ2 DTR A 6 -4.586 9.242 -4.214 1.00 0.00 C HETATM 97 CH2 DTR A 6 -4.138 9.236 -5.540 1.00 0.00 C HETATM 98 CZ3 DTR A 6 -3.068 8.424 -5.900 1.00 0.00 C HETATM 99 CE3 DTR A 6 -2.377 7.581 -5.022 1.00 0.00 C HETATM 100 CD2 DTR A 6 -2.847 7.605 -3.696 1.00 0.00 C HETATM 101 C DTR A 6 1.135 5.899 -1.536 1.00 0.00 C HETATM 102 O DTR A 6 1.954 6.555 -0.894 1.00 0.00 O HETATM 0 HZ3 DTR A 6 -2.744 8.446 -6.941 1.00 0.00 H new HETATM 0 HZ2 DTR A 6 -5.420 9.866 -3.893 1.00 0.00 H new HETATM 0 HH2 DTR A 6 -4.625 9.864 -6.286 1.00 0.00 H new HETATM 0 HE3 DTR A 6 -1.542 6.956 -5.340 1.00 0.00 H new HETATM 0 HE1 DTR A 6 -4.837 8.649 -1.392 1.00 0.00 H new HETATM 0 HD1 DTR A 6 -3.113 6.920 -0.506 1.00 0.00 H new HETATM 0 HB3 DTR A 6 -0.617 6.002 -3.361 1.00 0.00 H new HETATM 0 HB2 DTR A 6 -1.648 4.867 -2.513 1.00 0.00 H new HETATM 0 HA DTR A 6 -0.526 6.993 -0.788 1.00 0.00 H new HETATM 113 N IAM A 7 1.445 5.067 -2.520 1.00 0.00 N HETATM 114 CA IAM A 7 2.828 4.863 -2.919 1.00 0.00 C HETATM 115 CB IAM A 7 3.134 5.893 -4.009 1.00 0.00 C HETATM 116 CG IAM A 7 2.594 5.516 -5.390 1.00 0.00 C HETATM 117 CD1 IAM A 7 1.667 6.306 -5.996 1.00 0.00 C HETATM 118 CE1 IAM A 7 1.165 5.955 -7.278 1.00 0.00 C HETATM 119 CZ IAM A 7 1.611 4.831 -7.899 1.00 0.00 C HETATM 120 CE2 IAM A 7 2.539 4.042 -7.294 1.00 0.00 C HETATM 121 CD2 IAM A 7 3.040 4.392 -6.011 1.00 0.00 C HETATM 122 CT IAM A 7 1.070 4.453 -9.288 1.00 0.00 C HETATM 123 NH IAM A 7 0.299 3.196 -9.189 1.00 0.00 N HETATM 124 CI IAM A 7 -1.032 3.193 -8.541 1.00 0.00 C HETATM 125 CK1 IAM A 7 -0.910 2.607 -7.121 1.00 0.00 C HETATM 126 CK2 IAM A 7 -2.004 2.336 -9.369 1.00 0.00 C HETATM 127 C IAM A 7 3.777 5.087 -1.741 1.00 0.00 C HETATM 128 O IAM A 7 4.714 5.879 -1.835 1.00 0.00 O HETATM 0 HK23 IAM A 7 -2.090 2.751 -10.373 1.00 0.00 H new HETATM 0 HK22 IAM A 7 -1.628 1.315 -9.430 1.00 0.00 H new HETATM 0 HK21 IAM A 7 -2.984 2.334 -8.892 1.00 0.00 H new HETATM 0 HK13 IAM A 7 -0.532 1.586 -7.180 1.00 0.00 H new HETATM 0 HK12 IAM A 7 -0.222 3.215 -6.534 1.00 0.00 H new HETATM 0 HK11 IAM A 7 -1.890 2.604 -6.643 1.00 0.00 H new HETATM 0 HT2 IAM A 7 0.436 5.252 -9.673 1.00 0.00 H new HETATM 0 HT1 IAM A 7 1.894 4.333 -9.991 1.00 0.00 H new HETATM 0 HI IAM A 7 -1.410 4.214 -8.481 1.00 0.00 H new HETATM 0 HH IAM A 7 0.684 2.330 -9.567 1.00 0.00 H new HETATM 0 HE2 IAM A 7 2.898 3.142 -7.793 1.00 0.00 H new HETATM 0 HE1 IAM A 7 0.422 6.587 -7.764 1.00 0.00 H new HETATM 0 HD2 IAM A 7 3.782 3.759 -5.525 1.00 0.00 H new HETATM 0 HD1 IAM A 7 1.310 7.208 -5.498 1.00 0.00 H new HETATM 0 HB1 IAM A 7 2.712 6.854 -3.715 1.00 0.00 H new HETATM 0 HB IAM A 7 4.214 6.026 -4.076 1.00 0.00 H new HETATM 0 HA IAM A 7 2.967 3.842 -3.273 1.00 0.00 H new ATOM 147 N THR A 8 3.504 4.374 -0.658 1.00 0.00 N ATOM 148 CA THR A 8 4.323 4.483 0.537 1.00 0.00 C ATOM 149 C THR A 8 4.639 3.095 1.095 1.00 0.00 C ATOM 150 O THR A 8 4.887 2.159 0.339 1.00 0.00 O ATOM 151 CB THR A 8 3.589 5.386 1.533 1.00 0.00 C ATOM 152 OG1 THR A 8 4.477 5.471 2.643 1.00 0.00 O ATOM 153 CG2 THR A 8 2.334 4.726 2.107 1.00 0.00 C ATOM 0 H THR A 8 2.726 3.718 -0.583 1.00 0.00 H new ATOM 0 HA THR A 8 5.289 4.937 0.315 1.00 0.00 H new ATOM 0 HB THR A 8 3.315 6.320 1.043 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.966 5.402 3.477 1.00 0.00 H new ATOM 0 HG21 THR A 8 1.852 5.408 2.807 1.00 0.00 H new ATOM 0 HG22 THR A 8 1.644 4.490 1.297 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.611 3.809 2.627 1.00 0.00 H new ATOM 161 N PHE A 9 4.622 3.007 2.418 1.00 0.00 N ATOM 162 CA PHE A 9 4.904 1.749 3.088 1.00 0.00 C ATOM 163 C PHE A 9 4.000 0.632 2.561 1.00 0.00 C ATOM 164 O PHE A 9 3.113 0.880 1.746 1.00 0.00 O ATOM 165 CB PHE A 9 4.620 1.961 4.576 1.00 0.00 C ATOM 166 CG PHE A 9 3.366 2.794 4.857 1.00 0.00 C ATOM 167 CD1 PHE A 9 2.137 2.219 4.773 1.00 0.00 C ATOM 168 CD2 PHE A 9 3.484 4.108 5.191 1.00 0.00 C ATOM 169 CE1 PHE A 9 0.974 2.992 5.035 1.00 0.00 C ATOM 170 CE2 PHE A 9 2.321 4.879 5.453 1.00 0.00 C ATOM 171 CZ PHE A 9 1.091 4.305 5.369 1.00 0.00 C ATOM 0 H PHE A 9 4.417 3.787 3.043 1.00 0.00 H new ATOM 0 HA PHE A 9 5.939 1.456 2.910 1.00 0.00 H new ATOM 0 HB2 PHE A 9 4.514 0.989 5.057 1.00 0.00 H new ATOM 0 HB3 PHE A 9 5.480 2.451 5.033 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.045 1.176 4.508 1.00 0.00 H new ATOM 0 HD2 PHE A 9 4.461 4.564 5.257 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -0.003 2.537 4.969 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.413 5.922 5.719 1.00 0.00 H new ATOM 0 HZ PHE A 9 0.207 4.892 5.568 1.00 0.00 H new ATOM 181 N LYS A 10 4.257 -0.572 3.049 1.00 0.00 N ATOM 182 CA LYS A 10 3.477 -1.727 2.637 1.00 0.00 C ATOM 183 C LYS A 10 2.864 -2.389 3.873 1.00 0.00 C ATOM 184 O LYS A 10 3.452 -2.361 4.954 1.00 0.00 O ATOM 185 CB LYS A 10 4.330 -2.674 1.791 1.00 0.00 C ATOM 186 CG LYS A 10 4.371 -2.220 0.331 1.00 0.00 C ATOM 187 CD LYS A 10 5.779 -1.770 -0.063 1.00 0.00 C ATOM 188 CE LYS A 10 6.293 -2.565 -1.265 1.00 0.00 C ATOM 189 NZ LYS A 10 5.229 -2.709 -2.282 1.00 0.00 N ATOM 0 H LYS A 10 4.994 -0.773 3.725 1.00 0.00 H new ATOM 0 HA LYS A 10 2.650 -1.421 1.996 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.343 -2.713 2.192 1.00 0.00 H new ATOM 0 HB3 LYS A 10 3.925 -3.684 1.850 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.052 -3.036 -0.317 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.668 -1.401 0.181 1.00 0.00 H new ATOM 0 HD2 LYS A 10 5.771 -0.707 -0.302 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.456 -1.902 0.781 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.155 -2.060 -1.701 1.00 0.00 H new ATOM 0 HE3 LYS A 10 6.630 -3.549 -0.941 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 5.657 -2.935 -3.202 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 4.583 -3.475 -2.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 4.698 -1.818 -2.357 1.00 0.00 H new ATOM 201 N SER A 11 1.689 -2.971 3.673 1.00 0.00 N ATOM 202 CA SER A 11 0.990 -3.639 4.756 1.00 0.00 C ATOM 203 C SER A 11 0.381 -4.950 4.256 1.00 0.00 C ATOM 204 O SER A 11 -0.812 -5.190 4.429 1.00 0.00 O ATOM 205 CB SER A 11 -0.088 -2.705 5.362 1.00 0.00 C ATOM 206 OG SER A 11 0.467 -1.683 6.198 1.00 0.00 O ATOM 0 H SER A 11 1.205 -2.993 2.776 1.00 0.00 H new ATOM 0 HA SER A 11 1.701 -3.878 5.547 1.00 0.00 H new ATOM 0 HB2 SER A 11 -0.654 -2.240 4.555 1.00 0.00 H new ATOM 0 HB3 SER A 11 -0.792 -3.300 5.943 1.00 0.00 H new ATOM 0 HG SER A 11 0.368 -0.812 5.760 1.00 0.00 H new ATOM 212 N CYS A 12 1.230 -5.765 3.648 1.00 0.00 N ATOM 213 CA CYS A 12 0.791 -7.047 3.121 1.00 0.00 C ATOM 214 C CYS A 12 0.461 -7.963 4.301 1.00 0.00 C ATOM 215 O CYS A 12 -0.067 -7.454 5.398 1.00 0.00 O ATOM 216 CB CYS A 12 1.838 -7.666 2.192 1.00 0.00 C ATOM 217 SG CYS A 12 1.152 -8.652 0.811 1.00 0.00 S ATOM 0 H CYS A 12 2.220 -5.563 3.508 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.101 -6.906 2.511 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.454 -6.867 1.779 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.496 -8.303 2.783 1.00 0.00 H new TER 222 CYS A 12