USER MOD reduce.3.24.130724 H: found=0, std=0, add=129, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 127 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 1 LEU N :NH3+ 166:sc= -0.0579 (180deg=-0.292) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.0834 USER MOD Single : A 6 LYS NZ :NH3+ -112:sc= -0.265 (180deg=-0.681) USER MOD Single : A 7 LYS NZ :NH3+ 165:sc=-0.00658 (180deg=-0.128) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=-0.3) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 1.580 1.534 0.135 1.00 71.35 N ATOM 2 CA LEU A 1 2.917 1.691 -0.428 1.00 75.45 C ATOM 3 C LEU A 1 3.155 0.688 -1.553 1.00 54.45 C ATOM 4 O LEU A 1 4.293 0.314 -1.835 1.00 41.43 O ATOM 5 CB LEU A 1 3.975 1.512 0.662 1.00 73.24 C ATOM 6 CG LEU A 1 4.961 2.667 0.836 1.00 51.34 C ATOM 7 CD1 LEU A 1 5.739 2.514 2.133 1.00 12.44 C ATOM 8 CD2 LEU A 1 5.910 2.742 -0.352 1.00 21.24 C ATOM 0 H1 LEU A 1 1.520 2.049 1.037 1.00 71.35 H new ATOM 0 H2 LEU A 1 0.877 1.916 -0.529 1.00 71.35 H new ATOM 0 H3 LEU A 1 1.389 0.525 0.299 1.00 71.35 H new ATOM 0 HA LEU A 1 2.995 2.697 -0.840 1.00 75.45 H new ATOM 0 HB2 LEU A 1 3.465 1.349 1.612 1.00 73.24 H new ATOM 0 HB3 LEU A 1 4.542 0.606 0.445 1.00 73.24 H new ATOM 0 HG LEU A 1 4.396 3.598 0.883 1.00 51.34 H new ATOM 0 HD11 LEU A 1 6.436 3.345 2.240 1.00 12.44 H new ATOM 0 HD12 LEU A 1 5.046 2.511 2.975 1.00 12.44 H new ATOM 0 HD13 LEU A 1 6.293 1.576 2.116 1.00 12.44 H new ATOM 0 HD21 LEU A 1 6.605 3.570 -0.211 1.00 21.24 H new ATOM 0 HD22 LEU A 1 6.468 1.809 -0.431 1.00 21.24 H new ATOM 0 HD23 LEU A 1 5.337 2.901 -1.266 1.00 21.24 H new ATOM 20 N VAL A 2 2.073 0.259 -2.195 1.00 34.50 N ATOM 21 CA VAL A 2 2.164 -0.698 -3.292 1.00 14.31 C ATOM 22 C VAL A 2 2.919 -0.105 -4.476 1.00 71.22 C ATOM 23 O VAL A 2 3.345 -0.827 -5.378 1.00 20.12 O ATOM 24 CB VAL A 2 0.767 -1.148 -3.761 1.00 25.31 C ATOM 25 CG1 VAL A 2 0.019 0.011 -4.400 1.00 51.15 C ATOM 26 CG2 VAL A 2 0.882 -2.318 -4.727 1.00 42.53 C ATOM 0 H VAL A 2 1.123 0.559 -1.975 1.00 34.50 H new ATOM 0 HA VAL A 2 2.708 -1.563 -2.914 1.00 14.31 H new ATOM 0 HB VAL A 2 0.199 -1.479 -2.891 1.00 25.31 H new ATOM 0 HG11 VAL A 2 -0.965 -0.326 -4.725 1.00 51.15 H new ATOM 0 HG12 VAL A 2 -0.095 0.816 -3.673 1.00 51.15 H new ATOM 0 HG13 VAL A 2 0.580 0.376 -5.261 1.00 51.15 H new ATOM 0 HG21 VAL A 2 -0.114 -2.624 -5.049 1.00 42.53 H new ATOM 0 HG22 VAL A 2 1.467 -2.016 -5.596 1.00 42.53 H new ATOM 0 HG23 VAL A 2 1.375 -3.153 -4.230 1.00 42.53 H new ATOM 36 N ARG A 3 3.082 1.214 -4.467 1.00 74.22 N ATOM 37 CA ARG A 3 3.785 1.904 -5.541 1.00 43.23 C ATOM 38 C ARG A 3 5.148 1.267 -5.796 1.00 3.23 C ATOM 39 O ARG A 3 5.603 1.185 -6.937 1.00 4.52 O ATOM 40 CB ARG A 3 3.959 3.385 -5.197 1.00 75.32 C ATOM 41 CG ARG A 3 2.787 4.252 -5.629 1.00 62.55 C ATOM 42 CD ARG A 3 2.915 4.676 -7.084 1.00 70.42 C ATOM 43 NE ARG A 3 2.398 3.660 -7.998 1.00 1.13 N ATOM 44 CZ ARG A 3 2.515 3.732 -9.319 1.00 3.00 C ATOM 45 NH1 ARG A 3 3.129 4.766 -9.878 1.00 73.01 N ATOM 46 NH2 ARG A 3 2.019 2.768 -10.084 1.00 12.12 N ATOM 0 H ARG A 3 2.737 1.826 -3.728 1.00 74.22 H new ATOM 0 HA ARG A 3 3.186 1.816 -6.448 1.00 43.23 H new ATOM 0 HB2 ARG A 3 4.097 3.486 -4.120 1.00 75.32 H new ATOM 0 HB3 ARG A 3 4.868 3.755 -5.671 1.00 75.32 H new ATOM 0 HG2 ARG A 3 1.856 3.703 -5.489 1.00 62.55 H new ATOM 0 HG3 ARG A 3 2.734 5.137 -4.994 1.00 62.55 H new ATOM 0 HD2 ARG A 3 2.375 5.610 -7.238 1.00 70.42 H new ATOM 0 HD3 ARG A 3 3.962 4.871 -7.314 1.00 70.42 H new ATOM 0 HE ARG A 3 1.921 2.851 -7.600 1.00 1.13 H new ATOM 0 HH11 ARG A 3 3.513 5.508 -9.293 1.00 73.01 H new ATOM 0 HH12 ARG A 3 3.218 4.819 -10.893 1.00 73.01 H new ATOM 0 HH21 ARG A 3 1.547 1.970 -9.658 1.00 12.12 H new ATOM 0 HH22 ARG A 3 2.109 2.824 -11.098 1.00 12.12 H new ATOM 60 N TYR A 4 5.795 0.818 -4.726 1.00 15.24 N ATOM 61 CA TYR A 4 7.107 0.191 -4.832 1.00 53.43 C ATOM 62 C TYR A 4 7.027 -1.298 -4.512 1.00 34.14 C ATOM 63 O TYR A 4 7.199 -2.145 -5.389 1.00 30.12 O ATOM 64 CB TYR A 4 8.100 0.874 -3.890 1.00 55.53 C ATOM 65 CG TYR A 4 8.015 2.384 -3.913 1.00 64.01 C ATOM 66 CD1 TYR A 4 7.937 3.077 -5.115 1.00 2.24 C ATOM 67 CD2 TYR A 4 8.013 3.117 -2.733 1.00 21.14 C ATOM 68 CE1 TYR A 4 7.861 4.456 -5.140 1.00 10.31 C ATOM 69 CE2 TYR A 4 7.936 4.496 -2.748 1.00 53.23 C ATOM 70 CZ TYR A 4 7.860 5.161 -3.954 1.00 43.23 C ATOM 71 OH TYR A 4 7.783 6.535 -3.975 1.00 61.02 O ATOM 0 H TYR A 4 5.432 0.877 -3.775 1.00 15.24 H new ATOM 0 HA TYR A 4 7.454 0.305 -5.859 1.00 53.43 H new ATOM 0 HB2 TYR A 4 7.923 0.524 -2.873 1.00 55.53 H new ATOM 0 HB3 TYR A 4 9.112 0.571 -4.160 1.00 55.53 H new ATOM 0 HD1 TYR A 4 7.936 2.528 -6.045 1.00 2.24 H new ATOM 0 HD2 TYR A 4 8.073 2.599 -1.787 1.00 21.14 H new ATOM 0 HE1 TYR A 4 7.803 4.980 -6.083 1.00 10.31 H new ATOM 0 HE2 TYR A 4 7.935 5.050 -1.821 1.00 53.23 H new ATOM 0 HH TYR A 4 7.792 6.877 -3.057 1.00 61.02 H new ATOM 81 N THR A 5 6.763 -1.611 -3.247 1.00 33.13 N ATOM 82 CA THR A 5 6.660 -2.997 -2.808 1.00 33.11 C ATOM 83 C THR A 5 5.487 -3.186 -1.853 1.00 12.43 C ATOM 84 O THR A 5 4.686 -2.273 -1.649 1.00 34.33 O ATOM 85 CB THR A 5 7.953 -3.464 -2.113 1.00 71.04 C ATOM 86 OG1 THR A 5 8.042 -2.888 -0.806 1.00 2.43 O ATOM 87 CG2 THR A 5 9.176 -3.075 -2.929 1.00 43.34 C ATOM 0 H THR A 5 6.617 -0.923 -2.508 1.00 33.13 H new ATOM 0 HA THR A 5 6.498 -3.600 -3.702 1.00 33.11 H new ATOM 0 HB THR A 5 7.923 -4.550 -2.029 1.00 71.04 H new ATOM 0 HG1 THR A 5 8.866 -3.191 -0.370 1.00 2.43 H new ATOM 0 HG21 THR A 5 10.077 -3.415 -2.419 1.00 43.34 H new ATOM 0 HG22 THR A 5 9.119 -3.539 -3.913 1.00 43.34 H new ATOM 0 HG23 THR A 5 9.209 -1.991 -3.041 1.00 43.34 H new ATOM 95 N LYS A 6 5.391 -4.375 -1.268 1.00 62.01 N ATOM 96 CA LYS A 6 4.317 -4.684 -0.332 1.00 0.22 C ATOM 97 C LYS A 6 4.716 -4.317 1.094 1.00 52.40 C ATOM 98 O LYS A 6 3.861 -4.066 1.944 1.00 51.01 O ATOM 99 CB LYS A 6 3.959 -6.170 -0.406 1.00 45.10 C ATOM 100 CG LYS A 6 2.810 -6.473 -1.352 1.00 44.41 C ATOM 101 CD LYS A 6 1.482 -6.528 -0.616 1.00 61.42 C ATOM 102 CE LYS A 6 1.037 -5.146 -0.163 1.00 62.24 C ATOM 103 NZ LYS A 6 0.865 -4.215 -1.313 1.00 13.04 N ATOM 0 H LYS A 6 6.045 -5.141 -1.426 1.00 62.01 H new ATOM 0 HA LYS A 6 3.445 -4.092 -0.611 1.00 0.22 H new ATOM 0 HB2 LYS A 6 4.838 -6.731 -0.724 1.00 45.10 H new ATOM 0 HB3 LYS A 6 3.699 -6.523 0.592 1.00 45.10 H new ATOM 0 HG2 LYS A 6 2.765 -5.709 -2.128 1.00 44.41 H new ATOM 0 HG3 LYS A 6 2.990 -7.425 -1.851 1.00 44.41 H new ATOM 0 HD2 LYS A 6 0.722 -6.961 -1.267 1.00 61.42 H new ATOM 0 HD3 LYS A 6 1.572 -7.184 0.250 1.00 61.42 H new ATOM 0 HE2 LYS A 6 0.097 -5.228 0.382 1.00 62.24 H new ATOM 0 HE3 LYS A 6 1.772 -4.736 0.529 1.00 62.24 H new ATOM 0 HZ1 LYS A 6 1.595 -3.476 -1.273 1.00 13.04 H new ATOM 0 HZ2 LYS A 6 0.955 -4.744 -2.204 1.00 13.04 H new ATOM 0 HZ3 LYS A 6 -0.076 -3.775 -1.266 1.00 13.04 H new ATOM 117 N LYS A 7 6.019 -4.285 1.349 1.00 23.24 N ATOM 118 CA LYS A 7 6.532 -3.946 2.671 1.00 4.24 C ATOM 119 C LYS A 7 7.339 -2.652 2.626 1.00 23.11 C ATOM 120 O LYS A 7 7.326 -1.935 1.625 1.00 25.33 O ATOM 121 CB LYS A 7 7.402 -5.083 3.211 1.00 64.42 C ATOM 122 CG LYS A 7 6.729 -6.444 3.154 1.00 41.34 C ATOM 123 CD LYS A 7 6.566 -7.044 4.540 1.00 50.11 C ATOM 124 CE LYS A 7 5.382 -6.435 5.275 1.00 74.31 C ATOM 125 NZ LYS A 7 4.083 -6.910 4.723 1.00 34.41 N ATOM 0 H LYS A 7 6.740 -4.490 0.657 1.00 23.24 H new ATOM 0 HA LYS A 7 5.681 -3.801 3.337 1.00 4.24 H new ATOM 0 HB2 LYS A 7 8.330 -5.122 2.640 1.00 64.42 H new ATOM 0 HB3 LYS A 7 7.672 -4.864 4.244 1.00 64.42 H new ATOM 0 HG2 LYS A 7 5.752 -6.348 2.681 1.00 41.34 H new ATOM 0 HG3 LYS A 7 7.319 -7.117 2.532 1.00 41.34 H new ATOM 0 HD2 LYS A 7 6.429 -8.122 4.457 1.00 50.11 H new ATOM 0 HD3 LYS A 7 7.476 -6.882 5.117 1.00 50.11 H new ATOM 0 HE2 LYS A 7 5.442 -6.689 6.333 1.00 74.31 H new ATOM 0 HE3 LYS A 7 5.431 -5.348 5.205 1.00 74.31 H new ATOM 0 HZ1 LYS A 7 3.319 -6.685 5.392 1.00 34.41 H new ATOM 0 HZ2 LYS A 7 3.898 -6.438 3.815 1.00 34.41 H new ATOM 0 HZ3 LYS A 7 4.123 -7.939 4.577 1.00 34.41 H new ATOM 139 N VAL A 8 8.042 -2.360 3.716 1.00 41.20 N ATOM 140 CA VAL A 8 8.857 -1.154 3.799 1.00 2.24 C ATOM 141 C VAL A 8 9.782 -1.031 2.594 1.00 60.13 C ATOM 142 O VAL A 8 10.451 -1.984 2.193 1.00 32.14 O ATOM 143 CB VAL A 8 9.704 -1.137 5.086 1.00 51.51 C ATOM 144 CG1 VAL A 8 10.533 0.136 5.163 1.00 50.44 C ATOM 145 CG2 VAL A 8 8.813 -1.277 6.311 1.00 24.22 C ATOM 0 H VAL A 8 8.063 -2.942 4.553 1.00 41.20 H new ATOM 0 HA VAL A 8 8.170 -0.308 3.813 1.00 2.24 H new ATOM 0 HB VAL A 8 10.387 -1.986 5.062 1.00 51.51 H new ATOM 0 HG11 VAL A 8 11.125 0.130 6.079 1.00 50.44 H new ATOM 0 HG12 VAL A 8 11.198 0.190 4.301 1.00 50.44 H new ATOM 0 HG13 VAL A 8 9.871 1.002 5.164 1.00 50.44 H new ATOM 0 HG21 VAL A 8 9.427 -1.263 7.211 1.00 24.22 H new ATOM 0 HG22 VAL A 8 8.105 -0.449 6.342 1.00 24.22 H new ATOM 0 HG23 VAL A 8 8.268 -2.219 6.258 1.00 24.22 H new ATOM 155 N PRO A 9 9.823 0.171 1.999 1.00 21.34 N ATOM 156 CA PRO A 9 10.664 0.448 0.831 1.00 74.53 C ATOM 157 C PRO A 9 12.149 0.458 1.174 1.00 21.14 C ATOM 158 O PRO A 9 12.553 1.001 2.202 1.00 43.30 O ATOM 159 CB PRO A 9 10.208 1.840 0.388 1.00 75.03 C ATOM 160 CG PRO A 9 9.660 2.470 1.622 1.00 64.11 C ATOM 161 CD PRO A 9 9.052 1.352 2.423 1.00 65.11 C ATOM 0 HA PRO A 9 10.556 -0.316 0.061 1.00 74.53 H new ATOM 0 HB2 PRO A 9 11.039 2.419 -0.016 1.00 75.03 H new ATOM 0 HB3 PRO A 9 9.452 1.778 -0.394 1.00 75.03 H new ATOM 0 HG2 PRO A 9 10.446 2.971 2.186 1.00 64.11 H new ATOM 0 HG3 PRO A 9 8.913 3.225 1.376 1.00 64.11 H new ATOM 0 HD2 PRO A 9 9.144 1.529 3.495 1.00 65.11 H new ATOM 0 HD3 PRO A 9 7.989 1.236 2.209 1.00 65.11 H new ATOM 169 N GLN A 10 12.957 -0.146 0.308 1.00 15.41 N ATOM 170 CA GLN A 10 14.398 -0.205 0.522 1.00 73.25 C ATOM 171 C GLN A 10 15.144 -0.236 -0.808 1.00 41.41 C ATOM 172 O GLN A 10 15.986 -1.104 -1.040 1.00 11.44 O ATOM 173 CB GLN A 10 14.761 -1.437 1.352 1.00 31.22 C ATOM 174 CG GLN A 10 14.263 -1.372 2.787 1.00 2.11 C ATOM 175 CD GLN A 10 15.048 -2.274 3.719 1.00 61.23 C ATOM 176 OE1 GLN A 10 15.555 -3.319 3.309 1.00 74.11 O ATOM 177 NE2 GLN A 10 15.153 -1.875 4.981 1.00 43.23 N ATOM 0 H GLN A 10 12.638 -0.601 -0.548 1.00 15.41 H new ATOM 0 HA GLN A 10 14.697 0.691 1.065 1.00 73.25 H new ATOM 0 HB2 GLN A 10 14.346 -2.323 0.872 1.00 31.22 H new ATOM 0 HB3 GLN A 10 15.845 -1.555 1.357 1.00 31.22 H new ATOM 0 HG2 GLN A 10 14.327 -0.344 3.143 1.00 2.11 H new ATOM 0 HG3 GLN A 10 13.211 -1.654 2.815 1.00 2.11 H new ATOM 0 HE21 GLN A 10 14.717 -1.002 5.278 1.00 43.23 H new ATOM 0 HE22 GLN A 10 15.670 -2.442 5.654 1.00 43.23 H new ATOM 186 N VAL A 11 14.830 0.718 -1.680 1.00 33.44 N ATOM 187 CA VAL A 11 15.471 0.801 -2.986 1.00 61.53 C ATOM 188 C VAL A 11 15.402 -0.535 -3.718 1.00 62.11 C ATOM 189 O VAL A 11 16.378 -0.972 -4.328 1.00 42.51 O ATOM 190 CB VAL A 11 16.945 1.230 -2.862 1.00 21.32 C ATOM 191 CG1 VAL A 11 17.488 1.674 -4.211 1.00 52.54 C ATOM 192 CG2 VAL A 11 17.092 2.336 -1.828 1.00 60.10 C ATOM 0 H VAL A 11 14.135 1.444 -1.505 1.00 33.44 H new ATOM 0 HA VAL A 11 14.928 1.554 -3.557 1.00 61.53 H new ATOM 0 HB VAL A 11 17.528 0.372 -2.528 1.00 21.32 H new ATOM 0 HG11 VAL A 11 18.531 1.973 -4.103 1.00 52.54 H new ATOM 0 HG12 VAL A 11 17.419 0.849 -4.920 1.00 52.54 H new ATOM 0 HG13 VAL A 11 16.904 2.518 -4.578 1.00 52.54 H new ATOM 0 HG21 VAL A 11 18.140 2.627 -1.753 1.00 60.10 H new ATOM 0 HG22 VAL A 11 16.497 3.198 -2.130 1.00 60.10 H new ATOM 0 HG23 VAL A 11 16.745 1.977 -0.859 1.00 60.10 H new ATOM 202 N SER A 12 14.242 -1.180 -3.653 1.00 54.14 N ATOM 203 CA SER A 12 14.046 -2.468 -4.307 1.00 75.43 C ATOM 204 C SER A 12 12.571 -2.699 -4.623 1.00 13.42 C ATOM 205 O SER A 12 11.690 -2.105 -4.000 1.00 13.11 O ATOM 206 CB SER A 12 14.572 -3.599 -3.421 1.00 72.13 C ATOM 207 OG SER A 12 13.683 -3.863 -2.350 1.00 20.13 O ATOM 0 H SER A 12 13.424 -0.832 -3.154 1.00 54.14 H new ATOM 0 HA SER A 12 14.603 -2.460 -5.244 1.00 75.43 H new ATOM 0 HB2 SER A 12 14.705 -4.501 -4.018 1.00 72.13 H new ATOM 0 HB3 SER A 12 15.552 -3.330 -3.027 1.00 72.13 H new ATOM 0 HG SER A 12 14.041 -4.591 -1.800 1.00 20.13 H new ATOM 213 N THR A 13 12.308 -3.566 -5.596 1.00 4.13 N ATOM 214 CA THR A 13 10.942 -3.875 -5.996 1.00 54.01 C ATOM 215 C THR A 13 10.721 -5.381 -6.082 1.00 41.22 C ATOM 216 O THR A 13 11.663 -6.164 -6.204 1.00 72.53 O ATOM 217 CB THR A 13 10.597 -3.239 -7.356 1.00 0.41 C ATOM 218 OG1 THR A 13 11.762 -3.197 -8.187 1.00 25.22 O ATOM 219 CG2 THR A 13 10.049 -1.831 -7.172 1.00 22.44 C ATOM 0 H THR A 13 13.025 -4.067 -6.122 1.00 4.13 H new ATOM 0 HA THR A 13 10.287 -3.457 -5.231 1.00 54.01 H new ATOM 0 HB THR A 13 9.832 -3.851 -7.834 1.00 0.41 H new ATOM 0 HG1 THR A 13 11.534 -2.793 -9.050 1.00 25.22 H new ATOM 0 HG21 THR A 13 9.813 -1.402 -8.146 1.00 22.44 H new ATOM 0 HG22 THR A 13 9.146 -1.869 -6.563 1.00 22.44 H new ATOM 0 HG23 THR A 13 10.796 -1.212 -6.675 1.00 22.44 H new ATOM 227 N PRO A 14 9.448 -5.798 -6.018 1.00 11.11 N ATOM 228 CA PRO A 14 9.074 -7.214 -6.088 1.00 41.40 C ATOM 229 C PRO A 14 9.301 -7.805 -7.475 1.00 54.02 C ATOM 230 O PRO A 14 8.485 -7.625 -8.380 1.00 14.32 O ATOM 231 CB PRO A 14 7.582 -7.204 -5.748 1.00 54.32 C ATOM 232 CG PRO A 14 7.115 -5.841 -6.130 1.00 23.22 C ATOM 233 CD PRO A 14 8.275 -4.919 -5.873 1.00 20.45 C ATOM 0 HA PRO A 14 9.674 -7.828 -5.416 1.00 41.40 H new ATOM 0 HB2 PRO A 14 7.045 -7.975 -6.300 1.00 54.32 H new ATOM 0 HB3 PRO A 14 7.416 -7.397 -4.688 1.00 54.32 H new ATOM 0 HG2 PRO A 14 6.817 -5.810 -7.178 1.00 23.22 H new ATOM 0 HG3 PRO A 14 6.245 -5.547 -5.542 1.00 23.22 H new ATOM 0 HD2 PRO A 14 8.299 -4.095 -6.587 1.00 20.45 H new ATOM 0 HD3 PRO A 14 8.224 -4.477 -4.878 1.00 20.45 H new