USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 124 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 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN :FLIP amide:sc= -3.33! C(o=-5.6!,f=-3.3!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -4.415 -3.390 11.176 1.00 1.00 N ATOM 2 CA GLU A 1 -5.303 -4.563 11.418 1.00 1.00 C ATOM 3 C GLU A 1 -5.008 -5.642 10.382 1.00 1.00 C ATOM 4 O GLU A 1 -4.358 -6.644 10.682 1.00 1.00 O ATOM 5 CB GLU A 1 -6.765 -4.120 11.310 1.00 1.00 C ATOM 6 CG GLU A 1 -7.682 -5.303 11.627 1.00 1.00 C ATOM 7 CD GLU A 1 -9.140 -4.858 11.587 1.00 1.00 C ATOM 8 OE1 GLU A 1 -9.392 -3.765 11.108 1.00 1.00 O ATOM 9 OE2 GLU A 1 -9.984 -5.616 12.037 1.00 1.00 O ATOM 0 H1 GLU A 1 -4.614 -2.652 11.882 1.00 1.00 H new ATOM 0 H2 GLU A 1 -3.421 -3.685 11.255 1.00 1.00 H new ATOM 0 H3 GLU A 1 -4.590 -3.013 10.223 1.00 1.00 H new ATOM 0 HA GLU A 1 -5.122 -4.965 12.415 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -6.960 -3.300 12.001 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -6.970 -3.746 10.307 1.00 1.00 H new ATOM 0 HG2 GLU A 1 -7.518 -6.104 10.906 1.00 1.00 H new ATOM 0 HG3 GLU A 1 -7.443 -5.706 12.611 1.00 1.00 H new ATOM 18 N LEU A 2 -5.493 -5.431 9.163 1.00 1.00 N ATOM 19 CA LEU A 2 -5.278 -6.394 8.088 1.00 1.00 C ATOM 20 C LEU A 2 -3.852 -6.293 7.556 1.00 1.00 C ATOM 21 O LEU A 2 -3.273 -5.209 7.500 1.00 1.00 O ATOM 22 CB LEU A 2 -6.270 -6.137 6.950 1.00 1.00 C ATOM 23 CG LEU A 2 -7.703 -6.404 7.433 1.00 1.00 C ATOM 24 CD1 LEU A 2 -8.688 -5.970 6.340 1.00 1.00 C ATOM 25 CD2 LEU A 2 -7.899 -7.903 7.744 1.00 1.00 C ATOM 0 H LEU A 2 -6.034 -4.608 8.895 1.00 1.00 H new ATOM 0 HA LEU A 2 -5.435 -7.396 8.486 1.00 1.00 H new ATOM 0 HB2 LEU A 2 -6.180 -5.107 6.603 1.00 1.00 H new ATOM 0 HB3 LEU A 2 -6.037 -6.780 6.101 1.00 1.00 H new ATOM 0 HG LEU A 2 -7.884 -5.836 8.345 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -9.708 -6.156 6.675 1.00 1.00 H new ATOM 0 HD12 LEU A 2 -8.561 -4.907 6.137 1.00 1.00 H new ATOM 0 HD13 LEU A 2 -8.495 -6.538 5.430 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -8.920 -8.073 8.085 1.00 1.00 H new ATOM 0 HD22 LEU A 2 -7.715 -8.489 6.843 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -7.201 -8.207 8.524 1.00 1.00 H new ATOM 37 N TYR A 3 -3.290 -7.434 7.171 1.00 1.00 N ATOM 38 CA TYR A 3 -1.929 -7.467 6.647 1.00 1.00 C ATOM 39 C TYR A 3 -1.817 -6.631 5.376 1.00 1.00 C ATOM 40 O TYR A 3 -0.854 -5.888 5.194 1.00 1.00 O ATOM 41 CB TYR A 3 -1.517 -8.909 6.349 1.00 1.00 C ATOM 42 CG TYR A 3 -1.388 -9.677 7.642 1.00 1.00 C ATOM 43 CD1 TYR A 3 -2.501 -10.340 8.175 1.00 1.00 C ATOM 44 CD2 TYR A 3 -0.157 -9.731 8.308 1.00 1.00 C ATOM 45 CE1 TYR A 3 -2.382 -11.055 9.373 1.00 1.00 C ATOM 46 CE2 TYR A 3 -0.039 -10.447 9.506 1.00 1.00 C ATOM 47 CZ TYR A 3 -1.153 -11.109 10.038 1.00 1.00 C ATOM 48 OH TYR A 3 -1.037 -11.814 11.219 1.00 1.00 O ATOM 0 H TYR A 3 -3.752 -8.342 7.211 1.00 1.00 H new ATOM 0 HA TYR A 3 -1.264 -7.047 7.401 1.00 1.00 H new ATOM 0 HB2 TYR A 3 -2.257 -9.384 5.705 1.00 1.00 H new ATOM 0 HB3 TYR A 3 -0.570 -8.923 5.810 1.00 1.00 H new ATOM 0 HD1 TYR A 3 -3.451 -10.300 7.662 1.00 1.00 H new ATOM 0 HD2 TYR A 3 0.702 -9.220 7.898 1.00 1.00 H new ATOM 0 HE1 TYR A 3 -3.240 -11.565 9.784 1.00 1.00 H new ATOM 0 HE2 TYR A 3 0.910 -10.489 10.019 1.00 1.00 H new ATOM 0 HH TYR A 3 -0.116 -11.750 11.549 1.00 1.00 H new ATOM 58 N GLU A 4 -2.806 -6.762 4.497 1.00 1.00 N ATOM 59 CA GLU A 4 -2.801 -6.016 3.245 1.00 1.00 C ATOM 60 C GLU A 4 -2.947 -4.520 3.512 1.00 1.00 C ATOM 61 O GLU A 4 -3.934 -4.079 4.098 1.00 1.00 O ATOM 62 CB GLU A 4 -3.945 -6.493 2.349 1.00 1.00 C ATOM 63 CG GLU A 4 -3.670 -7.927 1.892 1.00 1.00 C ATOM 64 CD GLU A 4 -4.842 -8.443 1.065 1.00 1.00 C ATOM 65 OE1 GLU A 4 -5.775 -7.686 0.857 1.00 1.00 O ATOM 66 OE2 GLU A 4 -4.787 -9.590 0.647 1.00 1.00 O ATOM 0 H GLU A 4 -3.613 -7.372 4.627 1.00 1.00 H new ATOM 0 HA GLU A 4 -1.850 -6.191 2.742 1.00 1.00 H new ATOM 0 HB2 GLU A 4 -4.889 -6.447 2.891 1.00 1.00 H new ATOM 0 HB3 GLU A 4 -4.042 -5.837 1.484 1.00 1.00 H new ATOM 0 HG2 GLU A 4 -2.755 -7.960 1.301 1.00 1.00 H new ATOM 0 HG3 GLU A 4 -3.514 -8.570 2.758 1.00 1.00 H new ATOM 73 N ASN A 5 -1.955 -3.751 3.075 1.00 1.00 N ATOM 74 CA ASN A 5 -1.972 -2.303 3.267 1.00 1.00 C ATOM 75 C ASN A 5 -1.059 -1.623 2.253 1.00 1.00 C ATOM 76 O ASN A 5 -0.122 -2.236 1.742 1.00 1.00 O ATOM 77 CB ASN A 5 -1.508 -1.958 4.685 1.00 1.00 C ATOM 78 CG ASN A 5 -2.484 -2.528 5.708 1.00 1.00 C ATOM 79 OD1 ASN A 5 -3.750 -2.220 5.633 1.00 1.00 O flip ATOM 80 ND2 ASN A 5 -2.083 -3.271 6.603 1.00 1.00 N flip ATOM 0 H ASN A 5 -1.132 -4.103 2.587 1.00 1.00 H new ATOM 0 HA ASN A 5 -2.992 -1.946 3.123 1.00 1.00 H new ATOM 0 HB2 ASN A 5 -0.510 -2.362 4.858 1.00 1.00 H new ATOM 0 HB3 ASN A 5 -1.438 -0.876 4.800 1.00 1.00 H new ATOM 0 HD21 ASN A 5 -1.093 -3.511 6.661 1.00 1.00 H new ATOM 0 HD22 ASN A 5 -2.740 -3.647 7.287 1.00 1.00 H new ATOM 87 N LYS A 6 -1.334 -0.354 1.968 1.00 1.00 N ATOM 88 CA LYS A 6 -0.522 0.393 1.012 1.00 1.00 C ATOM 89 C LYS A 6 0.880 0.604 1.585 1.00 1.00 C ATOM 90 O LYS A 6 1.072 0.543 2.799 1.00 1.00 O ATOM 91 CB LYS A 6 -1.178 1.769 0.724 1.00 1.00 C ATOM 92 CG LYS A 6 -2.038 1.715 -0.555 1.00 1.00 C ATOM 93 CD LYS A 6 -3.270 0.811 -0.342 1.00 1.00 C ATOM 94 CE LYS A 6 -4.425 1.618 0.272 1.00 1.00 C ATOM 95 NZ LYS A 6 -5.127 2.375 -0.803 1.00 1.00 N ATOM 0 H LYS A 6 -2.103 0.174 2.380 1.00 1.00 H new ATOM 0 HA LYS A 6 -0.453 -0.172 0.083 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -1.797 2.065 1.571 1.00 1.00 H new ATOM 0 HB3 LYS A 6 -0.404 2.529 0.614 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -2.360 2.720 -0.826 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -1.442 1.337 -1.385 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -3.583 0.382 -1.294 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -3.010 -0.021 0.313 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -5.123 0.949 0.776 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -4.042 2.306 1.026 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -5.909 2.922 -0.389 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -4.458 3.023 -1.265 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -5.505 1.709 -1.507 1.00 1.00 H new ATOM 109 N PRO A 7 1.849 0.886 0.750 1.00 1.00 N ATOM 110 CA PRO A 7 3.238 1.150 1.198 1.00 1.00 C ATOM 111 C PRO A 7 3.395 2.643 1.455 1.00 1.00 C ATOM 112 O PRO A 7 2.489 3.278 1.996 1.00 1.00 O ATOM 113 CB PRO A 7 4.035 0.706 -0.020 1.00 1.00 C ATOM 114 CG PRO A 7 3.222 1.246 -1.140 1.00 1.00 C ATOM 115 CD PRO A 7 1.762 0.996 -0.726 1.00 1.00 C ATOM 0 HA PRO A 7 3.543 0.648 2.116 1.00 1.00 H new ATOM 0 HB2 PRO A 7 5.046 1.114 -0.016 1.00 1.00 H new ATOM 0 HB3 PRO A 7 4.130 -0.379 -0.071 1.00 1.00 H new ATOM 0 HG2 PRO A 7 3.413 2.308 -1.291 1.00 1.00 H new ATOM 0 HG3 PRO A 7 3.458 0.743 -2.078 1.00 1.00 H new ATOM 0 HD2 PRO A 7 1.110 1.814 -1.032 1.00 1.00 H new ATOM 0 HD3 PRO A 7 1.365 0.086 -1.176 1.00 1.00 H new ATOM 123 N ARG A 8 4.505 3.220 1.021 1.00 1.00 N ATOM 124 CA ARG A 8 4.695 4.652 1.171 1.00 1.00 C ATOM 125 C ARG A 8 3.986 5.334 0.016 1.00 1.00 C ATOM 126 O ARG A 8 2.912 5.908 0.183 1.00 1.00 O ATOM 127 CB ARG A 8 6.184 5.010 1.171 1.00 1.00 C ATOM 128 CG ARG A 8 6.347 6.509 1.430 1.00 1.00 C ATOM 129 CD ARG A 8 7.832 6.875 1.422 1.00 1.00 C ATOM 130 NE ARG A 8 8.010 8.264 1.828 1.00 1.00 N ATOM 131 CZ ARG A 8 9.221 8.802 1.926 1.00 1.00 C ATOM 132 NH1 ARG A 8 10.277 8.084 1.659 1.00 1.00 N ATOM 133 NH2 ARG A 8 9.352 10.050 2.285 1.00 1.00 N ATOM 0 H ARG A 8 5.276 2.727 0.569 1.00 1.00 H new ATOM 0 HA ARG A 8 4.283 4.985 2.123 1.00 1.00 H new ATOM 0 HB2 ARG A 8 6.707 4.438 1.938 1.00 1.00 H new ATOM 0 HB3 ARG A 8 6.633 4.744 0.214 1.00 1.00 H new ATOM 0 HG2 ARG A 8 5.818 7.079 0.667 1.00 1.00 H new ATOM 0 HG3 ARG A 8 5.903 6.772 2.390 1.00 1.00 H new ATOM 0 HD2 ARG A 8 8.380 6.218 2.098 1.00 1.00 H new ATOM 0 HD3 ARG A 8 8.246 6.724 0.425 1.00 1.00 H new ATOM 0 HE ARG A 8 7.190 8.833 2.041 1.00 1.00 H new ATOM 0 HH11 ARG A 8 10.173 7.110 1.375 1.00 1.00 H new ATOM 0 HH12 ARG A 8 11.207 8.497 1.734 1.00 1.00 H new ATOM 0 HH21 ARG A 8 8.525 10.611 2.490 1.00 1.00 H new ATOM 0 HH22 ARG A 8 10.281 10.464 2.361 1.00 1.00 H new ATOM 147 N ARG A 9 4.585 5.210 -1.166 1.00 1.00 N ATOM 148 CA ARG A 9 4.009 5.747 -2.395 1.00 1.00 C ATOM 149 C ARG A 9 3.304 4.602 -3.127 1.00 1.00 C ATOM 150 O ARG A 9 3.977 3.752 -3.710 1.00 1.00 O ATOM 151 CB ARG A 9 5.118 6.309 -3.289 1.00 1.00 C ATOM 152 CG ARG A 9 5.885 7.397 -2.537 1.00 1.00 C ATOM 153 CD ARG A 9 7.030 7.912 -3.410 1.00 1.00 C ATOM 154 NE ARG A 9 7.904 8.783 -2.631 1.00 1.00 N ATOM 155 CZ ARG A 9 7.554 10.036 -2.355 1.00 1.00 C ATOM 156 NH1 ARG A 9 6.413 10.504 -2.781 1.00 1.00 N ATOM 157 NH2 ARG A 9 8.352 10.795 -1.654 1.00 1.00 N ATOM 0 H ARG A 9 5.479 4.737 -1.298 1.00 1.00 H new ATOM 0 HA ARG A 9 3.306 6.546 -2.160 1.00 1.00 H new ATOM 0 HB2 ARG A 9 5.798 5.511 -3.586 1.00 1.00 H new ATOM 0 HB3 ARG A 9 4.689 6.719 -4.203 1.00 1.00 H new ATOM 0 HG2 ARG A 9 5.214 8.216 -2.278 1.00 1.00 H new ATOM 0 HG3 ARG A 9 6.278 6.999 -1.601 1.00 1.00 H new ATOM 0 HD2 ARG A 9 7.601 7.072 -3.807 1.00 1.00 H new ATOM 0 HD3 ARG A 9 6.629 8.457 -4.265 1.00 1.00 H new ATOM 0 HE ARG A 9 8.797 8.425 -2.293 1.00 1.00 H new ATOM 0 HH11 ARG A 9 5.789 9.909 -3.326 1.00 1.00 H new ATOM 0 HH12 ARG A 9 6.145 11.465 -2.569 1.00 1.00 H new ATOM 0 HH21 ARG A 9 9.242 10.427 -1.319 1.00 1.00 H new ATOM 0 HH22 ARG A 9 8.085 11.756 -1.441 1.00 1.00 H new ATOM 171 N PRO A 10 1.990 4.518 -3.114 1.00 1.00 N ATOM 172 CA PRO A 10 1.290 3.396 -3.800 1.00 1.00 C ATOM 173 C PRO A 10 1.664 3.312 -5.281 1.00 1.00 C ATOM 174 O PRO A 10 1.944 4.327 -5.919 1.00 1.00 O ATOM 175 CB PRO A 10 -0.209 3.708 -3.618 1.00 1.00 C ATOM 176 CG PRO A 10 -0.282 4.663 -2.467 1.00 1.00 C ATOM 177 CD PRO A 10 1.035 5.442 -2.468 1.00 1.00 C ATOM 0 HA PRO A 10 1.567 2.428 -3.381 1.00 1.00 H new ATOM 0 HB2 PRO A 10 -0.631 4.149 -4.521 1.00 1.00 H new ATOM 0 HB3 PRO A 10 -0.777 2.801 -3.412 1.00 1.00 H new ATOM 0 HG2 PRO A 10 -1.132 5.337 -2.575 1.00 1.00 H new ATOM 0 HG3 PRO A 10 -0.416 4.128 -1.527 1.00 1.00 H new ATOM 0 HD2 PRO A 10 0.946 6.377 -3.021 1.00 1.00 H new ATOM 0 HD3 PRO A 10 1.349 5.699 -1.456 1.00 1.00 H new ATOM 185 N TYR A 11 1.670 2.096 -5.815 1.00 1.00 N ATOM 186 CA TYR A 11 2.018 1.885 -7.216 1.00 1.00 C ATOM 187 C TYR A 11 1.324 2.912 -8.104 1.00 1.00 C ATOM 188 O TYR A 11 0.108 2.871 -8.286 1.00 1.00 O ATOM 189 CB TYR A 11 1.604 0.478 -7.649 1.00 1.00 C ATOM 190 CG TYR A 11 2.338 -0.544 -6.813 1.00 1.00 C ATOM 191 CD1 TYR A 11 3.640 -0.928 -7.158 1.00 1.00 C ATOM 192 CD2 TYR A 11 1.714 -1.106 -5.693 1.00 1.00 C ATOM 193 CE1 TYR A 11 4.317 -1.876 -6.382 1.00 1.00 C ATOM 194 CE2 TYR A 11 2.392 -2.053 -4.916 1.00 1.00 C ATOM 195 CZ TYR A 11 3.694 -2.438 -5.261 1.00 1.00 C ATOM 196 OH TYR A 11 4.362 -3.373 -4.496 1.00 1.00 O ATOM 0 H TYR A 11 1.439 1.245 -5.302 1.00 1.00 H new ATOM 0 HA TYR A 11 3.097 1.999 -7.322 1.00 1.00 H new ATOM 0 HB2 TYR A 11 0.527 0.353 -7.533 1.00 1.00 H new ATOM 0 HB3 TYR A 11 1.830 0.330 -8.705 1.00 1.00 H new ATOM 0 HD1 TYR A 11 4.121 -0.493 -8.022 1.00 1.00 H new ATOM 0 HD2 TYR A 11 0.710 -0.809 -5.428 1.00 1.00 H new ATOM 0 HE1 TYR A 11 5.320 -2.174 -6.648 1.00 1.00 H new ATOM 0 HE2 TYR A 11 1.912 -2.486 -4.051 1.00 1.00 H new ATOM 0 HH TYR A 11 3.788 -3.661 -3.756 1.00 1.00 H new ATOM 206 N ILE A 12 2.114 3.828 -8.663 1.00 1.00 N ATOM 207 CA ILE A 12 1.582 4.868 -9.546 1.00 1.00 C ATOM 208 C ILE A 12 1.928 4.540 -10.994 1.00 1.00 C ATOM 209 O ILE A 12 3.097 4.407 -11.351 1.00 1.00 O ATOM 210 CB ILE A 12 2.175 6.231 -9.157 1.00 1.00 C ATOM 211 CG1 ILE A 12 1.518 7.347 -9.988 1.00 1.00 C ATOM 212 CG2 ILE A 12 3.690 6.233 -9.408 1.00 1.00 C ATOM 213 CD1 ILE A 12 0.023 7.465 -9.651 1.00 1.00 C ATOM 0 H ILE A 12 3.123 3.872 -8.521 1.00 1.00 H new ATOM 0 HA ILE A 12 0.498 4.911 -9.442 1.00 1.00 H new ATOM 0 HB ILE A 12 1.983 6.409 -8.099 1.00 1.00 H new ATOM 0 HG12 ILE A 12 2.017 8.296 -9.791 1.00 1.00 H new ATOM 0 HG13 ILE A 12 1.641 7.137 -11.050 1.00 1.00 H new ATOM 0 HG21 ILE A 12 4.104 7.202 -9.130 1.00 1.00 H new ATOM 0 HG22 ILE A 12 4.159 5.453 -8.808 1.00 1.00 H new ATOM 0 HG23 ILE A 12 3.884 6.045 -10.464 1.00 1.00 H new ATOM 0 HD11 ILE A 12 -0.423 8.260 -10.249 1.00 1.00 H new ATOM 0 HD12 ILE A 12 -0.475 6.521 -9.872 1.00 1.00 H new ATOM 0 HD13 ILE A 12 -0.094 7.698 -8.593 1.00 1.00 H new ATOM 225 N LEU A 13 0.897 4.400 -11.825 1.00 1.00 N ATOM 226 CA LEU A 13 1.088 4.075 -13.238 1.00 1.00 C ATOM 227 C LEU A 13 0.045 4.795 -14.088 1.00 1.00 C ATOM 228 O LEU A 13 -0.920 4.155 -14.473 1.00 1.00 O ATOM 229 CB LEU A 13 0.955 2.562 -13.456 1.00 1.00 C ATOM 230 CG LEU A 13 2.134 1.809 -12.818 1.00 1.00 C ATOM 231 CD1 LEU A 13 1.855 0.304 -12.886 1.00 1.00 C ATOM 232 CD2 LEU A 13 3.447 2.128 -13.562 1.00 1.00 C ATOM 233 OXT LEU A 13 0.226 5.975 -14.338 1.00 1.00 O ATOM 0 H LEU A 13 -0.078 4.506 -11.545 1.00 1.00 H new ATOM 0 HA LEU A 13 2.086 4.399 -13.534 1.00 1.00 H new ATOM 0 HB2 LEU A 13 0.018 2.210 -13.025 1.00 1.00 H new ATOM 0 HB3 LEU A 13 0.916 2.347 -14.524 1.00 1.00 H new ATOM 0 HG LEU A 13 2.242 2.124 -11.780 1.00 1.00 H new ATOM 0 HD11 LEU A 13 2.685 -0.241 -12.436 1.00 1.00 H new ATOM 0 HD12 LEU A 13 0.937 0.079 -12.343 1.00 1.00 H new ATOM 0 HD13 LEU A 13 1.744 0.001 -13.927 1.00 1.00 H new ATOM 0 HD21 LEU A 13 4.270 1.586 -13.096 1.00 1.00 H new ATOM 0 HD22 LEU A 13 3.357 1.825 -14.605 1.00 1.00 H new ATOM 0 HD23 LEU A 13 3.643 3.199 -13.511 1.00 1.00 H new TER 245 LEU A 13