USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 87 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 Single : A 5 HIS : no HD1:sc= -0.336 X(o=-0.34,f=-0.13) USER MOD Single : A 10 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0127) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0.221 USER MOD ----------------------------------------------------------------- ATOM 10 N ARG A 2 -4.844 2.855 -2.727 1.00 0.00 N ATOM 11 CA ARG A 2 -3.621 2.352 -3.289 1.00 0.00 C ATOM 12 C ARG A 2 -2.507 3.125 -2.668 1.00 0.00 C ATOM 13 O ARG A 2 -2.548 4.348 -2.584 1.00 0.00 O ATOM 14 CB ARG A 2 -3.507 2.478 -4.822 1.00 0.00 C ATOM 15 CG ARG A 2 -4.567 1.663 -5.583 1.00 0.00 C ATOM 16 CD ARG A 2 -4.482 0.144 -5.349 1.00 0.00 C ATOM 17 NE ARG A 2 -5.514 -0.514 -6.214 1.00 0.00 N ATOM 18 CZ ARG A 2 -5.608 -1.869 -6.368 1.00 0.00 C ATOM 19 NH1 ARG A 2 -4.749 -2.716 -5.733 1.00 0.00 N ATOM 20 NH2 ARG A 2 -6.583 -2.382 -7.176 1.00 0.00 N ATOM 0 HA ARG A 2 -3.587 1.283 -3.079 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -3.598 3.528 -5.100 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -2.515 2.150 -5.133 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -5.557 2.010 -5.288 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -4.465 1.861 -6.650 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -3.486 -0.225 -5.595 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -4.658 -0.091 -4.299 1.00 0.00 H new ATOM 0 HE ARG A 2 -6.179 0.078 -6.712 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -4.018 -2.342 -5.128 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -4.838 -3.724 -5.862 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -7.230 -1.756 -7.656 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -6.664 -3.391 -7.300 1.00 0.00 H new ATOM 34 N CYS A 3 -1.483 2.402 -2.206 1.00 0.00 N ATOM 35 CA CYS A 3 -0.286 2.951 -1.657 1.00 0.00 C ATOM 36 C CYS A 3 0.680 1.991 -2.252 1.00 0.00 C ATOM 37 O CYS A 3 0.305 0.840 -2.494 1.00 0.00 O ATOM 38 CB CYS A 3 -0.220 2.878 -0.106 1.00 0.00 C ATOM 39 SG CYS A 3 1.331 3.524 0.602 1.00 0.00 S ATOM 0 H CYS A 3 -1.486 1.382 -2.214 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.142 4.011 -1.866 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.058 3.438 0.310 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.344 1.841 0.204 1.00 0.00 H new ATOM 44 N CYS A 4 1.919 2.438 -2.519 1.00 0.00 N ATOM 45 CA CYS A 4 2.930 1.599 -3.084 1.00 0.00 C ATOM 46 C CYS A 4 4.213 2.295 -2.752 1.00 0.00 C ATOM 47 O CYS A 4 4.944 2.733 -3.635 1.00 0.00 O ATOM 48 CB CYS A 4 2.800 1.445 -4.624 1.00 0.00 C ATOM 49 SG CYS A 4 3.733 0.024 -5.271 1.00 0.00 S ATOM 0 H CYS A 4 2.224 3.395 -2.341 1.00 0.00 H new ATOM 0 HA CYS A 4 2.859 0.587 -2.686 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.748 1.333 -4.886 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.153 2.356 -5.107 1.00 0.00 H new ATOM 54 N HIS A 5 4.524 2.468 -1.454 1.00 0.00 N ATOM 55 CA HIS A 5 5.765 3.072 -1.072 1.00 0.00 C ATOM 56 C HIS A 5 5.987 2.361 0.226 1.00 0.00 C ATOM 57 O HIS A 5 4.993 1.886 0.786 1.00 0.00 O ATOM 58 CB HIS A 5 5.725 4.612 -0.818 1.00 0.00 C ATOM 59 CG HIS A 5 4.498 5.324 -1.329 1.00 0.00 C ATOM 60 ND1 HIS A 5 4.261 5.588 -2.653 1.00 0.00 N ATOM 61 CD2 HIS A 5 3.440 5.800 -0.635 1.00 0.00 C ATOM 62 CE1 HIS A 5 3.090 6.201 -2.753 1.00 0.00 C ATOM 63 NE2 HIS A 5 2.570 6.342 -1.542 1.00 0.00 N ATOM 0 H HIS A 5 3.924 2.193 -0.676 1.00 0.00 H new ATOM 0 HA HIS A 5 6.523 2.981 -1.850 1.00 0.00 H new ATOM 0 HB2 HIS A 5 5.805 4.788 0.255 1.00 0.00 H new ATOM 0 HB3 HIS A 5 6.603 5.062 -1.281 1.00 0.00 H new ATOM 0 HD2 HIS A 5 3.306 5.760 0.436 1.00 0.00 H new ATOM 0 HE1 HIS A 5 2.633 6.532 -3.674 1.00 0.00 H new ATOM 0 HE2 HIS A 5 1.675 6.779 -1.323 1.00 0.00 H new ATOM 71 N PRO A 6 7.210 2.296 0.761 1.00 0.00 N ATOM 72 CA PRO A 6 7.479 1.709 2.067 1.00 0.00 C ATOM 73 C PRO A 6 6.939 2.535 3.204 1.00 0.00 C ATOM 74 O PRO A 6 7.051 2.109 4.350 1.00 0.00 O ATOM 75 CB PRO A 6 9.010 1.668 2.164 1.00 0.00 C ATOM 76 CG PRO A 6 9.475 1.552 0.712 1.00 0.00 C ATOM 77 CD PRO A 6 8.435 2.383 -0.045 1.00 0.00 C ATOM 0 HA PRO A 6 7.000 0.733 2.149 1.00 0.00 H new ATOM 0 HB2 PRO A 6 9.403 2.568 2.637 1.00 0.00 H new ATOM 0 HB3 PRO A 6 9.349 0.820 2.760 1.00 0.00 H new ATOM 0 HG2 PRO A 6 10.483 1.945 0.577 1.00 0.00 H new ATOM 0 HG3 PRO A 6 9.489 0.516 0.373 1.00 0.00 H new ATOM 0 HD2 PRO A 6 8.761 3.417 -0.154 1.00 0.00 H new ATOM 0 HD3 PRO A 6 8.274 1.992 -1.049 1.00 0.00 H new ATOM 85 N ALA A 7 6.335 3.712 2.931 1.00 0.00 N ATOM 86 CA ALA A 7 5.740 4.561 3.938 1.00 0.00 C ATOM 87 C ALA A 7 4.479 3.934 4.477 1.00 0.00 C ATOM 88 O ALA A 7 3.988 4.321 5.534 1.00 0.00 O ATOM 89 CB ALA A 7 5.384 5.959 3.399 1.00 0.00 C ATOM 0 H ALA A 7 6.256 4.087 1.986 1.00 0.00 H new ATOM 0 HA ALA A 7 6.488 4.670 4.724 1.00 0.00 H new ATOM 0 HB1 ALA A 7 4.941 6.555 4.197 1.00 0.00 H new ATOM 0 HB2 ALA A 7 6.287 6.451 3.038 1.00 0.00 H new ATOM 0 HB3 ALA A 7 4.672 5.863 2.580 1.00 0.00 H new ATOM 95 N CYS A 8 3.954 2.916 3.769 1.00 0.00 N ATOM 96 CA CYS A 8 2.849 2.122 4.243 1.00 0.00 C ATOM 97 C CYS A 8 3.389 0.813 4.756 1.00 0.00 C ATOM 98 O CYS A 8 2.646 -0.151 4.912 1.00 0.00 O ATOM 99 CB CYS A 8 1.821 1.857 3.120 1.00 0.00 C ATOM 100 SG CYS A 8 1.031 3.415 2.604 1.00 0.00 S ATOM 0 H CYS A 8 4.299 2.635 2.851 1.00 0.00 H new ATOM 0 HA CYS A 8 2.338 2.666 5.037 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.316 1.393 2.267 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.063 1.156 3.470 1.00 0.00 H new ATOM 105 N GLY A 9 4.706 0.720 5.042 1.00 0.00 N ATOM 106 CA GLY A 9 5.308 -0.454 5.624 1.00 0.00 C ATOM 107 C GLY A 9 5.395 -1.512 4.572 1.00 0.00 C ATOM 108 O GLY A 9 5.908 -1.276 3.480 1.00 0.00 O ATOM 0 H GLY A 9 5.369 1.475 4.866 1.00 0.00 H new ATOM 0 HA2 GLY A 9 6.301 -0.220 6.009 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.714 -0.806 6.467 1.00 0.00 H new ATOM 112 N LYS A 10 4.836 -2.700 4.879 1.00 0.00 N ATOM 113 CA LYS A 10 4.604 -3.749 3.923 1.00 0.00 C ATOM 114 C LYS A 10 3.125 -3.992 4.040 1.00 0.00 C ATOM 115 O LYS A 10 2.645 -5.120 4.114 1.00 0.00 O ATOM 116 CB LYS A 10 5.437 -5.026 4.225 1.00 0.00 C ATOM 117 CG LYS A 10 5.358 -6.167 3.186 1.00 0.00 C ATOM 118 CD LYS A 10 5.617 -5.741 1.732 1.00 0.00 C ATOM 119 CE LYS A 10 5.523 -6.901 0.728 1.00 0.00 C ATOM 120 NZ LYS A 10 6.619 -7.877 0.915 1.00 0.00 N ATOM 0 H LYS A 10 4.535 -2.941 5.823 1.00 0.00 H new ATOM 0 HA LYS A 10 4.913 -3.476 2.914 1.00 0.00 H new ATOM 0 HB2 LYS A 10 6.482 -4.734 4.331 1.00 0.00 H new ATOM 0 HB3 LYS A 10 5.117 -5.421 5.189 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.081 -6.936 3.458 1.00 0.00 H new ATOM 0 HG3 LYS A 10 4.370 -6.624 3.244 1.00 0.00 H new ATOM 0 HD2 LYS A 10 4.898 -4.971 1.454 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.608 -5.292 1.664 1.00 0.00 H new ATOM 0 HE2 LYS A 10 4.563 -7.405 0.843 1.00 0.00 H new ATOM 0 HE3 LYS A 10 5.556 -6.507 -0.288 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.572 -8.599 0.168 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 7.534 -7.385 0.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 6.522 -8.334 1.844 1.00 0.00 H new ATOM 134 N TYR A 11 2.355 -2.883 4.072 1.00 0.00 N ATOM 135 CA TYR A 11 0.915 -2.908 4.110 1.00 0.00 C ATOM 136 C TYR A 11 0.510 -1.929 3.051 1.00 0.00 C ATOM 137 O TYR A 11 -0.476 -1.206 3.186 1.00 0.00 O ATOM 138 CB TYR A 11 0.312 -2.439 5.463 1.00 0.00 C ATOM 139 CG TYR A 11 0.983 -3.157 6.602 1.00 0.00 C ATOM 140 CD1 TYR A 11 0.696 -4.507 6.873 1.00 0.00 C ATOM 141 CD2 TYR A 11 1.950 -2.497 7.380 1.00 0.00 C ATOM 142 CE1 TYR A 11 1.371 -5.186 7.896 1.00 0.00 C ATOM 143 CE2 TYR A 11 2.632 -3.176 8.395 1.00 0.00 C ATOM 144 CZ TYR A 11 2.346 -4.522 8.653 1.00 0.00 C ATOM 145 OH TYR A 11 3.050 -5.200 9.671 1.00 0.00 O ATOM 0 H TYR A 11 2.744 -1.940 4.071 1.00 0.00 H new ATOM 0 HA TYR A 11 0.558 -3.928 3.966 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.441 -1.362 5.574 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.760 -2.635 5.480 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.050 -5.024 6.288 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.168 -1.456 7.192 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.140 -6.221 8.101 1.00 0.00 H new ATOM 0 HE2 TYR A 11 3.380 -2.662 8.980 1.00 0.00 H new ATOM 0 HH TYR A 11 3.688 -4.587 10.092 1.00 0.00 H new ATOM 155 N TYR A 12 1.294 -1.893 1.951 1.00 0.00 N ATOM 156 CA TYR A 12 0.967 -1.135 0.775 1.00 0.00 C ATOM 157 C TYR A 12 0.123 -2.046 -0.065 1.00 0.00 C ATOM 158 O TYR A 12 -0.022 -3.223 0.257 1.00 0.00 O ATOM 159 CB TYR A 12 2.192 -0.592 -0.008 1.00 0.00 C ATOM 160 CG TYR A 12 3.287 -1.596 -0.255 1.00 0.00 C ATOM 161 CD1 TYR A 12 3.143 -2.590 -1.239 1.00 0.00 C ATOM 162 CD2 TYR A 12 4.516 -1.480 0.412 1.00 0.00 C ATOM 163 CE1 TYR A 12 4.210 -3.427 -1.575 1.00 0.00 C ATOM 164 CE2 TYR A 12 5.589 -2.314 0.080 1.00 0.00 C ATOM 165 CZ TYR A 12 5.444 -3.285 -0.924 1.00 0.00 C ATOM 166 OH TYR A 12 6.532 -4.111 -1.297 1.00 0.00 O ATOM 0 H TYR A 12 2.175 -2.402 1.878 1.00 0.00 H new ATOM 0 HA TYR A 12 0.441 -0.224 1.061 1.00 0.00 H new ATOM 0 HB2 TYR A 12 1.849 -0.208 -0.969 1.00 0.00 H new ATOM 0 HB3 TYR A 12 2.610 0.251 0.541 1.00 0.00 H new ATOM 0 HD1 TYR A 12 2.195 -2.708 -1.742 1.00 0.00 H new ATOM 0 HD2 TYR A 12 4.635 -0.740 1.189 1.00 0.00 H new ATOM 0 HE1 TYR A 12 4.085 -4.183 -2.336 1.00 0.00 H new ATOM 0 HE2 TYR A 12 6.531 -2.211 0.597 1.00 0.00 H new ATOM 0 HH TYR A 12 7.315 -3.887 -0.752 1.00 0.00 H new ATOM 176 N SER A 13 -0.487 -1.521 -1.142 1.00 0.00 N ATOM 177 CA SER A 13 -1.656 -2.161 -1.701 1.00 0.00 C ATOM 178 C SER A 13 -1.510 -2.308 -3.180 1.00 0.00 C ATOM 179 O SER A 13 -2.464 -2.623 -3.890 1.00 0.00 O ATOM 180 CB SER A 13 -2.945 -1.370 -1.354 1.00 0.00 C ATOM 181 OG SER A 13 -2.659 0.006 -1.122 1.00 0.00 O ATOM 0 H SER A 13 -0.187 -0.673 -1.623 1.00 0.00 H new ATOM 0 HA SER A 13 -1.744 -3.154 -1.260 1.00 0.00 H new ATOM 0 HB2 SER A 13 -3.662 -1.462 -2.170 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.412 -1.801 -0.469 1.00 0.00 H new ATOM 0 HG SER A 13 -3.489 0.481 -0.907 1.00 0.00 H new ATOM 187 N CYS A 14 -0.273 -2.162 -3.678 1.00 0.00 N ATOM 188 CA CYS A 14 0.061 -2.447 -5.054 1.00 0.00 C ATOM 189 C CYS A 14 0.375 -3.950 -5.176 1.00 0.00 C ATOM 190 O CYS A 14 1.487 -4.352 -5.520 1.00 0.00 O ATOM 191 CB CYS A 14 1.253 -1.613 -5.584 1.00 0.00 C ATOM 192 SG CYS A 14 2.705 -1.536 -4.490 1.00 0.00 S ATOM 0 H CYS A 14 0.519 -1.840 -3.122 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.796 -2.170 -5.667 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.565 -2.026 -6.543 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.907 -0.596 -5.772 1.00 0.00 H new