USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 109 hydrogens (0 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 1 GLY H1 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 169:sc= -0.0317 (180deg=-0.159) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 161:sc= -0.12 (180deg=-0.495) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.489 -0.243 2.363 1.00 0.00 N ATOM 2 CA GLY A 1 -7.822 -1.353 3.011 1.00 0.00 C ATOM 3 C GLY A 1 -6.511 -1.752 2.374 1.00 0.00 C ATOM 4 O GLY A 1 -5.535 -2.023 3.083 1.00 0.00 O ATOM 0 H2 GLY A 1 -9.378 -0.034 2.861 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.641 -1.093 4.054 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.490 -2.214 3.008 1.00 0.00 H new ATOM 8 N ARG A 2 -6.493 -1.828 1.058 1.00 0.00 N ATOM 9 CA ARG A 2 -5.296 -2.230 0.314 1.00 0.00 C ATOM 10 C ARG A 2 -4.116 -1.275 0.540 1.00 0.00 C ATOM 11 O ARG A 2 -4.201 -0.074 0.267 1.00 0.00 O ATOM 12 CB ARG A 2 -5.612 -2.385 -1.194 1.00 0.00 C ATOM 13 CG ARG A 2 -4.392 -2.627 -2.104 1.00 0.00 C ATOM 14 CD ARG A 2 -3.603 -3.884 -1.732 1.00 0.00 C ATOM 15 NE ARG A 2 -4.376 -5.128 -1.870 1.00 0.00 N ATOM 16 CZ ARG A 2 -3.952 -6.336 -1.441 1.00 0.00 C ATOM 17 NH1 ARG A 2 -2.784 -6.444 -0.802 1.00 0.00 N ATOM 18 NH2 ARG A 2 -4.694 -7.425 -1.653 1.00 0.00 N ATOM 0 H ARG A 2 -7.298 -1.616 0.469 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.989 -3.201 0.703 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -6.307 -3.215 -1.319 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -6.125 -1.486 -1.535 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.728 -2.709 -3.138 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -3.731 -1.762 -2.052 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -2.716 -3.946 -2.362 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -3.257 -3.794 -0.702 1.00 0.00 H new ATOM 0 HE ARG A 2 -5.291 -5.075 -2.318 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -2.213 -5.614 -0.639 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -2.463 -7.356 -0.477 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -5.586 -7.347 -2.141 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -4.369 -8.335 -1.327 1.00 0.00 H new ATOM 32 N CYS A 3 -3.040 -1.831 1.040 1.00 0.00 N ATOM 33 CA CYS A 3 -1.816 -1.112 1.267 1.00 0.00 C ATOM 34 C CYS A 3 -0.647 -1.879 0.714 1.00 0.00 C ATOM 35 O CYS A 3 -0.512 -3.080 0.947 1.00 0.00 O ATOM 36 CB CYS A 3 -1.577 -0.847 2.759 1.00 0.00 C ATOM 37 SG CYS A 3 -2.596 0.470 3.484 1.00 0.00 S ATOM 0 H CYS A 3 -2.992 -2.815 1.305 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.910 -0.154 0.756 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.760 -1.770 3.309 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.527 -0.593 2.903 1.00 0.00 H new ATOM 42 N TYR A 4 0.177 -1.205 -0.019 1.00 0.00 N ATOM 43 CA TYR A 4 1.388 -1.778 -0.504 1.00 0.00 C ATOM 44 C TYR A 4 2.402 -1.584 0.581 1.00 0.00 C ATOM 45 O TYR A 4 2.761 -0.450 0.910 1.00 0.00 O ATOM 46 CB TYR A 4 1.840 -1.099 -1.803 1.00 0.00 C ATOM 47 CG TYR A 4 0.891 -1.305 -2.968 1.00 0.00 C ATOM 48 CD1 TYR A 4 -0.255 -0.535 -3.117 1.00 0.00 C ATOM 49 CD2 TYR A 4 1.148 -2.270 -3.922 1.00 0.00 C ATOM 50 CE1 TYR A 4 -1.109 -0.727 -4.174 1.00 0.00 C ATOM 51 CE2 TYR A 4 0.298 -2.469 -4.985 1.00 0.00 C ATOM 52 CZ TYR A 4 -0.828 -1.695 -5.106 1.00 0.00 C ATOM 53 OH TYR A 4 -1.673 -1.894 -6.156 1.00 0.00 O ATOM 0 H TYR A 4 0.028 -0.236 -0.300 1.00 0.00 H new ATOM 0 HA TYR A 4 1.256 -2.834 -0.740 1.00 0.00 H new ATOM 0 HB2 TYR A 4 1.951 -0.030 -1.623 1.00 0.00 H new ATOM 0 HB3 TYR A 4 2.824 -1.480 -2.077 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -0.478 0.229 -2.387 1.00 0.00 H new ATOM 0 HD2 TYR A 4 2.034 -2.881 -3.832 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -1.997 -0.120 -4.272 1.00 0.00 H new ATOM 0 HE2 TYR A 4 0.516 -3.230 -5.720 1.00 0.00 H new ATOM 0 HH TYR A 4 -1.327 -2.615 -6.722 1.00 0.00 H new ATOM 63 N LYS A 5 2.844 -2.673 1.148 1.00 0.00 N ATOM 64 CA LYS A 5 3.698 -2.670 2.325 1.00 0.00 C ATOM 65 C LYS A 5 5.167 -2.507 1.970 1.00 0.00 C ATOM 66 O LYS A 5 6.054 -2.964 2.695 1.00 0.00 O ATOM 67 CB LYS A 5 3.476 -3.947 3.127 1.00 0.00 C ATOM 68 CG LYS A 5 2.045 -4.113 3.626 1.00 0.00 C ATOM 69 CD LYS A 5 1.877 -5.372 4.467 1.00 0.00 C ATOM 70 CE LYS A 5 2.715 -5.327 5.746 1.00 0.00 C ATOM 71 NZ LYS A 5 2.375 -4.169 6.612 1.00 0.00 N ATOM 0 H LYS A 5 2.622 -3.608 0.806 1.00 0.00 H new ATOM 0 HA LYS A 5 3.423 -1.808 2.933 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.738 -4.805 2.508 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.153 -3.952 3.981 1.00 0.00 H new ATOM 0 HG2 LYS A 5 1.764 -3.242 4.217 1.00 0.00 H new ATOM 0 HG3 LYS A 5 1.366 -4.153 2.774 1.00 0.00 H new ATOM 0 HD2 LYS A 5 0.826 -5.496 4.727 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.164 -6.242 3.877 1.00 0.00 H new ATOM 0 HE2 LYS A 5 2.566 -6.250 6.306 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.772 -5.281 5.482 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 2.830 -4.284 7.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 2.713 -3.292 6.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 1.344 -4.119 6.736 1.00 0.00 H new ATOM 85 N SER A 6 5.408 -1.832 0.903 1.00 0.00 N ATOM 86 CA SER A 6 6.727 -1.507 0.466 1.00 0.00 C ATOM 87 C SER A 6 7.035 -0.096 0.967 1.00 0.00 C ATOM 88 O SER A 6 6.244 0.474 1.737 1.00 0.00 O ATOM 89 CB SER A 6 6.736 -1.531 -1.057 1.00 0.00 C ATOM 90 OG SER A 6 6.225 -2.765 -1.551 1.00 0.00 O ATOM 0 H SER A 6 4.674 -1.478 0.289 1.00 0.00 H new ATOM 0 HA SER A 6 7.469 -2.210 0.845 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.137 -0.705 -1.441 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.753 -1.383 -1.421 1.00 0.00 H new ATOM 0 HG SER A 6 6.239 -2.756 -2.531 1.00 0.00 H new ATOM 96 N LYS A 7 8.153 0.451 0.588 1.00 0.00 N ATOM 97 CA LYS A 7 8.431 1.825 0.889 1.00 0.00 C ATOM 98 C LYS A 7 8.574 2.583 -0.431 1.00 0.00 C ATOM 99 O LYS A 7 9.293 2.131 -1.331 1.00 0.00 O ATOM 100 CB LYS A 7 9.677 1.997 1.789 1.00 0.00 C ATOM 101 CG LYS A 7 10.979 1.515 1.183 1.00 0.00 C ATOM 102 CD LYS A 7 12.165 1.837 2.073 1.00 0.00 C ATOM 103 CE LYS A 7 13.479 1.504 1.384 1.00 0.00 C ATOM 104 NZ LYS A 7 13.660 2.287 0.141 1.00 0.00 N ATOM 0 H LYS A 7 8.887 -0.033 0.070 1.00 0.00 H new ATOM 0 HA LYS A 7 7.603 2.237 1.466 1.00 0.00 H new ATOM 0 HB2 LYS A 7 9.781 3.052 2.042 1.00 0.00 H new ATOM 0 HB3 LYS A 7 9.508 1.461 2.723 1.00 0.00 H new ATOM 0 HG2 LYS A 7 10.928 0.438 1.020 1.00 0.00 H new ATOM 0 HG3 LYS A 7 11.120 1.979 0.207 1.00 0.00 H new ATOM 0 HD2 LYS A 7 12.148 2.894 2.337 1.00 0.00 H new ATOM 0 HD3 LYS A 7 12.087 1.275 3.004 1.00 0.00 H new ATOM 0 HE2 LYS A 7 14.307 1.704 2.064 1.00 0.00 H new ATOM 0 HE3 LYS A 7 13.508 0.440 1.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 14.665 2.287 -0.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 13.099 1.860 -0.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 13.344 3.265 0.298 1.00 0.00 H new ATOM 118 N PRO A 8 7.838 3.678 -0.619 1.00 0.00 N ATOM 119 CA PRO A 8 6.872 4.189 0.362 1.00 0.00 C ATOM 120 C PRO A 8 5.561 3.382 0.338 1.00 0.00 C ATOM 121 O PRO A 8 5.159 2.881 -0.720 1.00 0.00 O ATOM 122 CB PRO A 8 6.610 5.612 -0.135 1.00 0.00 C ATOM 123 CG PRO A 8 6.802 5.536 -1.607 1.00 0.00 C ATOM 124 CD PRO A 8 7.873 4.507 -1.838 1.00 0.00 C ATOM 0 HA PRO A 8 7.242 4.130 1.385 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.602 5.941 0.117 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.300 6.324 0.319 1.00 0.00 H new ATOM 0 HG2 PRO A 8 5.876 5.252 -2.106 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.098 6.504 -2.011 1.00 0.00 H new ATOM 0 HD2 PRO A 8 7.671 3.914 -2.730 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.849 4.971 -1.978 1.00 0.00 H new ATOM 132 N PRO A 9 4.911 3.203 1.496 1.00 0.00 N ATOM 133 CA PRO A 9 3.643 2.499 1.562 1.00 0.00 C ATOM 134 C PRO A 9 2.565 3.226 0.763 1.00 0.00 C ATOM 135 O PRO A 9 2.349 4.439 0.929 1.00 0.00 O ATOM 136 CB PRO A 9 3.287 2.469 3.052 1.00 0.00 C ATOM 137 CG PRO A 9 4.177 3.474 3.706 1.00 0.00 C ATOM 138 CD PRO A 9 5.379 3.639 2.820 1.00 0.00 C ATOM 0 HA PRO A 9 3.712 1.499 1.134 1.00 0.00 H new ATOM 0 HB2 PRO A 9 2.237 2.717 3.208 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.445 1.475 3.471 1.00 0.00 H new ATOM 0 HG2 PRO A 9 3.658 4.424 3.833 1.00 0.00 H new ATOM 0 HG3 PRO A 9 4.474 3.138 4.700 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.721 4.674 2.801 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.216 3.033 3.167 1.00 0.00 H new ATOM 146 N ILE A 10 1.939 2.510 -0.124 1.00 0.00 N ATOM 147 CA ILE A 10 0.892 3.057 -0.951 1.00 0.00 C ATOM 148 C ILE A 10 -0.429 2.513 -0.455 1.00 0.00 C ATOM 149 O ILE A 10 -0.702 1.320 -0.583 1.00 0.00 O ATOM 150 CB ILE A 10 1.105 2.680 -2.447 1.00 0.00 C ATOM 151 CG1 ILE A 10 2.474 3.195 -2.929 1.00 0.00 C ATOM 152 CG2 ILE A 10 -0.021 3.241 -3.317 1.00 0.00 C ATOM 153 CD1 ILE A 10 2.837 2.778 -4.338 1.00 0.00 C ATOM 0 H ILE A 10 2.138 1.525 -0.299 1.00 0.00 H new ATOM 0 HA ILE A 10 0.904 4.145 -0.885 1.00 0.00 H new ATOM 0 HB ILE A 10 1.087 1.594 -2.538 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.480 4.284 -2.872 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.245 2.836 -2.247 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.151 2.964 -4.357 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.975 2.832 -2.985 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.042 4.327 -3.229 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.815 3.183 -4.597 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.867 1.690 -4.399 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.090 3.160 -5.034 1.00 0.00 H new ATOM 165 N CYS A 11 -1.217 3.355 0.145 1.00 0.00 N ATOM 166 CA CYS A 11 -2.461 2.923 0.718 1.00 0.00 C ATOM 167 C CYS A 11 -3.668 3.513 0.055 1.00 0.00 C ATOM 168 O CYS A 11 -3.716 4.706 -0.288 1.00 0.00 O ATOM 169 CB CYS A 11 -2.512 3.193 2.216 1.00 0.00 C ATOM 170 SG CYS A 11 -1.444 2.121 3.214 1.00 0.00 S ATOM 0 H CYS A 11 -1.021 4.350 0.252 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.494 1.848 0.543 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.231 4.231 2.394 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.541 3.078 2.558 1.00 0.00 H new ATOM 175 N PHE A 12 -4.626 2.666 -0.147 1.00 0.00 N ATOM 176 CA PHE A 12 -5.906 3.045 -0.617 1.00 0.00 C ATOM 177 C PHE A 12 -6.809 2.943 0.595 1.00 0.00 C ATOM 178 O PHE A 12 -6.763 1.926 1.300 1.00 0.00 O ATOM 179 CB PHE A 12 -6.385 2.102 -1.736 1.00 0.00 C ATOM 180 CG PHE A 12 -5.433 1.980 -2.911 1.00 0.00 C ATOM 181 CD1 PHE A 12 -4.731 3.080 -3.390 1.00 0.00 C ATOM 182 CD2 PHE A 12 -5.256 0.762 -3.539 1.00 0.00 C ATOM 183 CE1 PHE A 12 -3.873 2.960 -4.464 1.00 0.00 C ATOM 184 CE2 PHE A 12 -4.401 0.638 -4.615 1.00 0.00 C ATOM 185 CZ PHE A 12 -3.709 1.736 -5.078 1.00 0.00 C ATOM 0 H PHE A 12 -4.529 1.664 0.017 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.903 4.047 -1.046 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.548 1.111 -1.313 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.349 2.454 -2.102 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -4.859 4.042 -2.915 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -5.794 -0.104 -3.183 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -3.331 3.823 -4.823 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -4.274 -0.321 -5.095 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.040 1.638 -5.920 1.00 0.00 H new ATOM 195 N PRO A 13 -7.637 3.965 0.871 1.00 0.00 N ATOM 196 CA PRO A 13 -8.454 4.051 2.112 1.00 0.00 C ATOM 197 C PRO A 13 -9.525 2.947 2.263 1.00 0.00 C ATOM 198 O PRO A 13 -10.342 2.982 3.196 1.00 0.00 O ATOM 199 CB PRO A 13 -9.112 5.430 2.008 1.00 0.00 C ATOM 200 CG PRO A 13 -9.120 5.734 0.552 1.00 0.00 C ATOM 201 CD PRO A 13 -7.859 5.140 0.002 1.00 0.00 C ATOM 0 HA PRO A 13 -7.826 3.911 2.992 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.123 5.419 2.416 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -8.551 6.180 2.566 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.997 5.305 0.068 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -9.154 6.809 0.378 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -7.971 4.853 -1.044 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -7.027 5.842 0.053 1.00 0.00 H new ATOM 209 N ASP A 14 -9.514 1.990 1.370 1.00 0.00 N ATOM 210 CA ASP A 14 -10.427 0.866 1.423 1.00 0.00 C ATOM 211 C ASP A 14 -9.751 -0.369 1.979 1.00 0.00 C ATOM 212 O ASP A 14 -10.352 -1.440 2.031 1.00 0.00 O ATOM 213 CB ASP A 14 -11.053 0.565 0.060 1.00 0.00 C ATOM 214 CG ASP A 14 -12.122 1.556 -0.318 1.00 0.00 C ATOM 215 OD1 ASP A 14 -13.300 1.332 0.025 1.00 0.00 O ATOM 216 OD2 ASP A 14 -11.813 2.579 -0.972 1.00 0.00 O ATOM 0 H ASP A 14 -8.870 1.964 0.580 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.233 1.152 2.099 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -10.274 0.568 -0.702 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -11.481 -0.437 0.074 1.00 0.00 H new