USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 98 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 8 LYS NZ :NH3+ -118:sc= -2.46! (180deg=-4.2!) USER MOD Single : A 18 ASN : amide:sc= -10.3! C(o=-10!,f=-1.7!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 5 10.026 6.394 0.792 1.00 0.24 N ATOM 60 CA LEU A 5 9.928 4.945 1.103 1.00 0.45 C ATOM 61 C LEU A 5 9.677 4.206 -0.209 1.00 0.61 C ATOM 62 O LEU A 5 10.320 3.216 -0.507 1.00 0.88 O ATOM 63 CB LEU A 5 8.770 4.699 2.077 1.00 0.55 C ATOM 64 CG LEU A 5 9.132 5.259 3.455 1.00 0.52 C ATOM 65 CD1 LEU A 5 7.886 5.280 4.340 1.00 0.72 C ATOM 66 CD2 LEU A 5 10.192 4.368 4.107 1.00 0.74 C ATOM 0 HA LEU A 5 10.847 4.589 1.569 1.00 0.45 H new ATOM 0 HB2 LEU A 5 7.862 5.175 1.707 1.00 0.55 H new ATOM 0 HB3 LEU A 5 8.563 3.631 2.150 1.00 0.55 H new ATOM 0 HG LEU A 5 9.521 6.271 3.341 1.00 0.52 H new ATOM 0 HD11 LEU A 5 8.143 5.679 5.321 1.00 0.72 H new ATOM 0 HD12 LEU A 5 7.124 5.910 3.881 1.00 0.72 H new ATOM 0 HD13 LEU A 5 7.501 4.266 4.450 1.00 0.72 H new ATOM 0 HD21 LEU A 5 10.449 4.767 5.088 1.00 0.74 H new ATOM 0 HD22 LEU A 5 9.799 3.357 4.218 1.00 0.74 H new ATOM 0 HD23 LEU A 5 11.083 4.344 3.480 1.00 0.74 H new ATOM 78 N ALA A 6 8.765 4.706 -1.014 1.00 0.51 N ATOM 79 CA ALA A 6 8.496 4.052 -2.330 1.00 0.72 C ATOM 80 C ALA A 6 9.779 4.101 -3.168 1.00 0.81 C ATOM 81 O ALA A 6 10.153 3.144 -3.815 1.00 1.10 O ATOM 82 CB ALA A 6 7.373 4.805 -3.053 1.00 0.65 C ATOM 0 H ALA A 6 8.201 5.533 -0.815 1.00 0.51 H new ATOM 0 HA ALA A 6 8.189 3.017 -2.182 1.00 0.72 H new ATOM 0 HB1 ALA A 6 7.175 4.329 -4.014 1.00 0.65 H new ATOM 0 HB2 ALA A 6 6.469 4.782 -2.444 1.00 0.65 H new ATOM 0 HB3 ALA A 6 7.675 5.840 -3.216 1.00 0.65 H new ATOM 105 N LYS A 8 12.497 3.883 -2.121 1.00 0.76 N ATOM 106 CA LYS A 8 13.529 3.240 -1.268 1.00 0.77 C ATOM 107 C LYS A 8 13.239 1.761 -1.071 1.00 0.69 C ATOM 108 O LYS A 8 14.017 0.919 -1.471 1.00 0.64 O ATOM 109 CB LYS A 8 13.557 3.916 0.098 1.00 0.88 C ATOM 110 CG LYS A 8 14.802 3.439 0.836 1.00 0.86 C ATOM 111 CD LYS A 8 15.912 4.490 0.701 1.00 0.98 C ATOM 112 CE LYS A 8 16.329 4.654 -0.768 1.00 1.01 C ATOM 113 NZ LYS A 8 15.437 5.650 -1.446 1.00 1.41 N1+ ATOM 0 HA LYS A 8 14.491 3.347 -1.769 1.00 0.77 H new ATOM 0 HB2 LYS A 8 13.573 5.000 -0.014 1.00 0.88 H new ATOM 0 HB3 LYS A 8 12.660 3.667 0.665 1.00 0.88 H new ATOM 0 HG2 LYS A 8 14.572 3.271 1.888 1.00 0.86 H new ATOM 0 HG3 LYS A 8 15.137 2.486 0.427 1.00 0.86 H new ATOM 0 HD2 LYS A 8 15.565 5.445 1.094 1.00 0.98 H new ATOM 0 HD3 LYS A 8 16.774 4.194 1.298 1.00 0.98 H new ATOM 0 HE2 LYS A 8 17.366 4.984 -0.825 1.00 1.01 H new ATOM 0 HE3 LYS A 8 16.271 3.694 -1.280 1.00 1.01 H new ATOM 0 HZ1 LYS A 8 14.922 5.184 -2.220 1.00 1.41 H new ATOM 0 HZ2 LYS A 8 14.757 6.032 -0.758 1.00 1.41 H new ATOM 0 HZ3 LYS A 8 16.013 6.426 -1.831 1.00 1.41 H new ATOM 127 N ALA A 9 12.158 1.436 -0.417 1.00 0.71 N ATOM 128 CA ALA A 9 11.863 0.003 -0.154 1.00 0.66 C ATOM 129 C ALA A 9 13.055 -0.559 0.637 1.00 0.62 C ATOM 130 O ALA A 9 13.982 -1.105 0.067 1.00 0.54 O ATOM 131 CB ALA A 9 11.702 -0.748 -1.483 1.00 0.61 C ATOM 0 H ALA A 9 11.471 2.098 -0.056 1.00 0.71 H new ATOM 0 HA ALA A 9 10.937 -0.113 0.409 1.00 0.66 H new ATOM 0 HB1 ALA A 9 11.486 -1.798 -1.284 1.00 0.61 H new ATOM 0 HB2 ALA A 9 10.881 -0.310 -2.051 1.00 0.61 H new ATOM 0 HB3 ALA A 9 12.624 -0.670 -2.059 1.00 0.61 H new ATOM 137 N PRO A 10 13.048 -0.394 1.946 1.00 0.69 N ATOM 138 CA PRO A 10 14.156 -0.846 2.842 1.00 0.67 C ATOM 139 C PRO A 10 14.777 -2.179 2.405 1.00 0.56 C ATOM 140 O PRO A 10 15.876 -2.525 2.801 1.00 0.56 O ATOM 141 CB PRO A 10 13.500 -0.949 4.231 1.00 0.78 C ATOM 142 CG PRO A 10 12.069 -0.528 4.055 1.00 0.85 C ATOM 143 CD PRO A 10 11.986 0.232 2.732 1.00 0.81 C ATOM 0 HA PRO A 10 14.994 -0.150 2.822 1.00 0.67 H new ATOM 0 HB2 PRO A 10 13.561 -1.967 4.615 1.00 0.78 H new ATOM 0 HB3 PRO A 10 14.009 -0.306 4.950 1.00 0.78 H new ATOM 0 HG2 PRO A 10 11.410 -1.396 4.043 1.00 0.85 H new ATOM 0 HG3 PRO A 10 11.748 0.104 4.883 1.00 0.85 H new ATOM 0 HD2 PRO A 10 11.010 0.120 2.259 1.00 0.81 H new ATOM 0 HD3 PRO A 10 12.155 1.301 2.866 1.00 0.81 H new ATOM 168 N PHE A 12 16.145 -2.574 -0.111 1.00 0.36 N ATOM 169 CA PHE A 12 17.435 -2.152 -0.728 1.00 0.35 C ATOM 170 C PHE A 12 18.479 -2.044 0.391 1.00 0.35 C ATOM 171 O PHE A 12 19.611 -2.476 0.258 1.00 0.33 O ATOM 172 CB PHE A 12 17.258 -0.785 -1.410 1.00 0.47 C ATOM 173 CG PHE A 12 17.503 0.319 -0.406 1.00 0.57 C ATOM 174 CD1 PHE A 12 16.581 0.545 0.619 1.00 0.63 C ATOM 175 CD2 PHE A 12 18.666 1.095 -0.484 1.00 0.66 C ATOM 176 CE1 PHE A 12 16.815 1.544 1.565 1.00 0.75 C ATOM 177 CE2 PHE A 12 18.898 2.101 0.462 1.00 0.77 C ATOM 178 CZ PHE A 12 17.970 2.322 1.487 1.00 0.80 C ATOM 0 HA PHE A 12 17.756 -2.876 -1.477 1.00 0.35 H new ATOM 0 HB2 PHE A 12 17.952 -0.691 -2.245 1.00 0.47 H new ATOM 0 HB3 PHE A 12 16.252 -0.700 -1.821 1.00 0.47 H new ATOM 0 HD1 PHE A 12 15.685 -0.055 0.679 1.00 0.63 H new ATOM 0 HD2 PHE A 12 19.383 0.918 -1.272 1.00 0.66 H new ATOM 0 HE1 PHE A 12 16.102 1.715 2.358 1.00 0.75 H new ATOM 0 HE2 PHE A 12 19.791 2.705 0.401 1.00 0.77 H new ATOM 0 HZ PHE A 12 18.149 3.096 2.218 1.00 0.80 H new ATOM 188 N ALA A 13 18.082 -1.474 1.502 1.00 0.44 N ATOM 189 CA ALA A 13 19.005 -1.322 2.654 1.00 0.47 C ATOM 190 C ALA A 13 19.574 -2.692 2.992 1.00 0.33 C ATOM 191 O ALA A 13 20.769 -2.874 3.081 1.00 0.34 O ATOM 192 CB ALA A 13 18.230 -0.772 3.857 1.00 0.61 C ATOM 0 H ALA A 13 17.144 -1.105 1.655 1.00 0.44 H new ATOM 0 HA ALA A 13 19.812 -0.632 2.407 1.00 0.47 H new ATOM 0 HB1 ALA A 13 18.906 -0.659 4.705 1.00 0.61 H new ATOM 0 HB2 ALA A 13 17.803 0.198 3.602 1.00 0.61 H new ATOM 0 HB3 ALA A 13 17.429 -1.463 4.121 1.00 0.61 H new ATOM 198 N ARG A 14 18.722 -3.665 3.168 1.00 0.27 N ATOM 199 CA ARG A 14 19.213 -5.028 3.487 1.00 0.21 C ATOM 200 C ARG A 14 19.836 -5.656 2.231 1.00 0.17 C ATOM 201 O ARG A 14 20.820 -6.381 2.317 1.00 0.25 O ATOM 202 CB ARG A 14 18.058 -5.881 4.021 1.00 0.34 C ATOM 203 CG ARG A 14 17.376 -5.107 5.145 1.00 0.45 C ATOM 204 CD ARG A 14 16.298 -5.975 5.795 1.00 0.58 C ATOM 205 NE ARG A 14 16.914 -6.807 6.871 1.00 0.63 N ATOM 206 CZ ARG A 14 16.179 -7.602 7.581 1.00 0.75 C ATOM 207 NH1 ARG A 14 15.926 -7.317 8.813 1.00 0.78 N1+ ATOM 208 NH2 ARG A 14 15.699 -8.678 7.051 1.00 0.90 N ATOM 0 H ARG A 14 17.708 -3.571 3.104 1.00 0.27 H new ATOM 0 HA ARG A 14 19.980 -4.975 4.259 1.00 0.21 H new ATOM 0 HB2 ARG A 14 17.347 -6.100 3.224 1.00 0.34 H new ATOM 0 HB3 ARG A 14 18.430 -6.837 4.389 1.00 0.34 H new ATOM 0 HG2 ARG A 14 18.112 -4.807 5.891 1.00 0.45 H new ATOM 0 HG3 ARG A 14 16.931 -4.193 4.751 1.00 0.45 H new ATOM 0 HD2 ARG A 14 15.511 -5.346 6.212 1.00 0.58 H new ATOM 0 HD3 ARG A 14 15.831 -6.616 5.047 1.00 0.58 H new ATOM 0 HE ARG A 14 17.917 -6.749 7.047 1.00 0.63 H new ATOM 0 HH11 ARG A 14 16.305 -6.466 9.228 1.00 0.78 H new ATOM 0 HH12 ARG A 14 15.347 -7.943 9.373 1.00 0.78 H new ATOM 0 HH21 ARG A 14 15.899 -8.899 6.076 1.00 0.90 H new ATOM 0 HH22 ARG A 14 15.120 -9.306 7.608 1.00 0.90 H new ATOM 239 N LEU A 16 21.733 -4.469 0.270 1.00 0.35 N ATOM 240 CA LEU A 16 23.180 -4.136 0.257 1.00 0.48 C ATOM 241 C LEU A 16 23.732 -4.388 1.648 1.00 0.45 C ATOM 242 O LEU A 16 24.895 -4.675 1.818 1.00 0.55 O ATOM 243 CB LEU A 16 23.447 -2.699 -0.161 1.00 0.57 C ATOM 244 CG LEU A 16 22.756 -1.717 0.794 1.00 0.54 C ATOM 245 CD1 LEU A 16 23.698 -1.362 1.947 1.00 0.64 C ATOM 246 CD2 LEU A 16 22.392 -0.442 0.033 1.00 0.68 C ATOM 0 HA LEU A 16 23.674 -4.767 -0.482 1.00 0.48 H new ATOM 0 HB2 LEU A 16 24.521 -2.511 -0.169 1.00 0.57 H new ATOM 0 HB3 LEU A 16 23.088 -2.538 -1.178 1.00 0.57 H new ATOM 0 HG LEU A 16 21.854 -2.181 1.194 1.00 0.54 H new ATOM 0 HD11 LEU A 16 23.201 -0.664 2.621 1.00 0.64 H new ATOM 0 HD12 LEU A 16 23.963 -2.268 2.493 1.00 0.64 H new ATOM 0 HD13 LEU A 16 24.602 -0.901 1.549 1.00 0.64 H new ATOM 0 HD21 LEU A 16 21.901 0.258 0.709 1.00 0.68 H new ATOM 0 HD22 LEU A 16 23.298 0.014 -0.366 1.00 0.68 H new ATOM 0 HD23 LEU A 16 21.718 -0.688 -0.787 1.00 0.68 H new ATOM 258 N ALA A 17 22.900 -4.311 2.652 1.00 0.34 N ATOM 259 CA ALA A 17 23.386 -4.584 4.033 1.00 0.36 C ATOM 260 C ALA A 17 24.180 -5.882 3.987 1.00 0.42 C ATOM 261 O ALA A 17 25.216 -6.010 4.607 1.00 0.50 O ATOM 262 CB ALA A 17 22.209 -4.731 5.002 1.00 0.34 C ATOM 0 H ALA A 17 21.911 -4.072 2.576 1.00 0.34 H new ATOM 0 HA ALA A 17 24.005 -3.758 4.384 1.00 0.36 H new ATOM 0 HB1 ALA A 17 22.586 -4.930 6.005 1.00 0.34 H new ATOM 0 HB2 ALA A 17 21.627 -3.810 5.009 1.00 0.34 H new ATOM 0 HB3 ALA A 17 21.575 -5.558 4.682 1.00 0.34 H new ATOM 268 N ASN A 18 23.720 -6.846 3.224 1.00 0.44 N ATOM 269 CA ASN A 18 24.499 -8.119 3.125 1.00 0.59 C ATOM 270 C ASN A 18 25.742 -7.894 2.237 1.00 0.69 C ATOM 271 O ASN A 18 26.638 -8.712 2.198 1.00 0.82 O ATOM 272 CB ASN A 18 23.629 -9.236 2.536 1.00 0.63 C ATOM 273 CG ASN A 18 22.872 -8.736 1.310 1.00 0.59 C ATOM 274 OD1 ASN A 18 22.067 -9.447 0.749 1.00 0.68 O ATOM 275 ND2 ASN A 18 23.091 -7.541 0.865 1.00 0.52 N ATOM 0 H ASN A 18 22.859 -6.809 2.678 1.00 0.44 H new ATOM 0 HA ASN A 18 24.816 -8.419 4.124 1.00 0.59 H new ATOM 0 HB2 ASN A 18 24.254 -10.086 2.262 1.00 0.63 H new ATOM 0 HB3 ASN A 18 22.923 -9.589 3.287 1.00 0.63 H new ATOM 0 HD21 ASN A 18 22.587 -7.202 0.046 1.00 0.52 H new ATOM 0 HD22 ASN A 18 23.768 -6.938 1.333 1.00 0.52 H new ATOM 282 N TYR A 19 25.805 -6.776 1.544 1.00 0.68 N ATOM 283 CA TYR A 19 26.985 -6.463 0.675 1.00 0.82 C ATOM 284 C TYR A 19 26.817 -5.080 0.030 1.00 0.82 C ATOM 285 O TYR A 19 27.641 -4.207 0.204 1.00 0.89 O ATOM 286 CB TYR A 19 27.145 -7.539 -0.414 1.00 0.95 C ATOM 287 CG TYR A 19 26.091 -7.361 -1.482 1.00 0.90 C ATOM 288 CD1 TYR A 19 26.349 -6.547 -2.594 1.00 1.00 C ATOM 289 CD2 TYR A 19 24.850 -7.989 -1.350 1.00 0.79 C ATOM 290 CE1 TYR A 19 25.362 -6.363 -3.570 1.00 1.00 C ATOM 291 CE2 TYR A 19 23.866 -7.808 -2.329 1.00 0.78 C ATOM 292 CZ TYR A 19 24.121 -6.993 -3.437 1.00 0.88 C ATOM 293 OH TYR A 19 23.146 -6.810 -4.395 1.00 0.91 O ATOM 0 H TYR A 19 25.078 -6.060 1.546 1.00 0.68 H new ATOM 0 HA TYR A 19 27.882 -6.455 1.294 1.00 0.82 H new ATOM 0 HB2 TYR A 19 28.138 -7.472 -0.858 1.00 0.95 H new ATOM 0 HB3 TYR A 19 27.060 -8.531 0.029 1.00 0.95 H new ATOM 0 HD1 TYR A 19 27.308 -6.062 -2.698 1.00 1.00 H new ATOM 0 HD2 TYR A 19 24.650 -8.614 -0.492 1.00 0.79 H new ATOM 0 HE1 TYR A 19 25.559 -5.734 -4.426 1.00 1.00 H new ATOM 0 HE2 TYR A 19 22.909 -8.298 -2.229 1.00 0.78 H new ATOM 0 HH TYR A 19 22.346 -7.320 -4.149 1.00 0.91 H new