USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 97 hydrogens (5 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 3 TYR OH : rot -91:sc= 1.05 USER MOD Single : A 7 HIS : no HD1:sc= -15! C(o=-15!,f=-10!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -1.862 -7.522 2.935 1.00 0.00 C HETATM 2 O ACE A 0 -2.947 -6.994 3.073 1.00 0.00 O HETATM 3 CH3 ACE A 0 -1.691 -9.032 3.090 1.00 0.00 C HETATM 0 H1 ACE A 0 -1.311 -9.453 2.159 1.00 0.00 H new HETATM 0 H2 ACE A 0 -0.986 -9.238 3.895 1.00 0.00 H new HETATM 0 H3 ACE A 0 -2.654 -9.485 3.327 1.00 0.00 H new ATOM 7 N ILE A 1 -0.801 -6.819 2.647 1.00 0.00 N ATOM 8 CA ILE A 1 -0.917 -5.344 2.486 1.00 0.00 C ATOM 9 C ILE A 1 -2.087 -5.010 1.558 1.00 0.00 C ATOM 10 O ILE A 1 -3.183 -4.734 2.001 1.00 0.00 O ATOM 11 CB ILE A 1 0.421 -4.896 1.883 1.00 0.00 C ATOM 12 CG1 ILE A 1 1.405 -4.625 3.025 1.00 0.00 C ATOM 13 CG2 ILE A 1 0.232 -3.618 1.042 1.00 0.00 C ATOM 14 CD1 ILE A 1 2.648 -3.919 2.485 1.00 0.00 C ATOM 0 H ILE A 1 0.136 -7.201 2.517 1.00 0.00 H new ATOM 0 HA ILE A 1 -1.113 -4.835 3.430 1.00 0.00 H new ATOM 0 HB ILE A 1 0.808 -5.680 1.232 1.00 0.00 H new ATOM 0 HG12 ILE A 1 0.929 -4.009 3.788 1.00 0.00 H new ATOM 0 HG13 ILE A 1 1.688 -5.563 3.503 1.00 0.00 H new ATOM 0 HG21 ILE A 1 1.191 -3.314 0.622 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -0.472 -3.815 0.234 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -0.156 -2.820 1.675 1.00 0.00 H new ATOM 0 HD11 ILE A 1 3.343 -3.730 3.303 1.00 0.00 H new ATOM 0 HD12 ILE A 1 3.130 -4.550 1.738 1.00 0.00 H new ATOM 0 HD13 ILE A 1 2.359 -2.973 2.028 1.00 0.00 H new ATOM 26 N ASP A 2 -1.850 -5.026 0.277 1.00 0.00 N ATOM 27 CA ASP A 2 -2.926 -4.694 -0.695 1.00 0.00 C ATOM 28 C ASP A 2 -3.390 -3.250 -0.491 1.00 0.00 C ATOM 29 O ASP A 2 -3.192 -2.397 -1.334 1.00 0.00 O ATOM 30 CB ASP A 2 -4.058 -5.674 -0.389 1.00 0.00 C ATOM 31 CG ASP A 2 -4.191 -6.677 -1.536 1.00 0.00 C ATOM 32 OD1 ASP A 2 -3.204 -6.902 -2.217 1.00 0.00 O ATOM 33 OD2 ASP A 2 -5.278 -7.203 -1.715 1.00 0.00 O ATOM 0 H ASP A 2 -0.949 -5.257 -0.141 1.00 0.00 H new ATOM 0 HA ASP A 2 -2.590 -4.777 -1.729 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -3.856 -6.199 0.545 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -4.995 -5.133 -0.255 1.00 0.00 H new ATOM 38 N TYR A 3 -4.017 -2.978 0.614 1.00 0.00 N ATOM 39 CA TYR A 3 -4.513 -1.599 0.874 1.00 0.00 C ATOM 40 C TYR A 3 -3.377 -0.638 1.273 1.00 0.00 C ATOM 41 O TYR A 3 -3.246 0.411 0.689 1.00 0.00 O ATOM 42 CB TYR A 3 -5.553 -1.757 1.990 1.00 0.00 C ATOM 43 CG TYR A 3 -4.875 -2.010 3.311 1.00 0.00 C ATOM 44 CD1 TYR A 3 -4.499 -0.929 4.115 1.00 0.00 C ATOM 45 CD2 TYR A 3 -4.631 -3.320 3.737 1.00 0.00 C ATOM 46 CE1 TYR A 3 -3.879 -1.156 5.346 1.00 0.00 C ATOM 47 CE2 TYR A 3 -4.012 -3.548 4.969 1.00 0.00 C ATOM 48 CZ TYR A 3 -3.636 -2.465 5.773 1.00 0.00 C ATOM 49 OH TYR A 3 -3.024 -2.689 6.988 1.00 0.00 O ATOM 0 H TYR A 3 -4.209 -3.654 1.354 1.00 0.00 H new ATOM 0 HA TYR A 3 -4.946 -1.152 -0.021 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -6.165 -0.857 2.055 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -6.225 -2.583 1.755 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -4.688 0.081 3.784 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -4.921 -4.154 3.115 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -3.588 -0.322 5.967 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -3.824 -4.558 5.301 1.00 0.00 H new ATOM 0 HH TYR A 3 -2.054 -2.739 6.861 1.00 0.00 H new ATOM 59 N TRP A 4 -2.573 -0.988 2.256 1.00 0.00 N ATOM 60 CA TRP A 4 -1.445 -0.093 2.714 1.00 0.00 C ATOM 61 C TRP A 4 -1.082 0.947 1.647 1.00 0.00 C ATOM 62 O TRP A 4 -1.012 2.132 1.907 1.00 0.00 O ATOM 63 CB TRP A 4 -0.246 -1.021 2.926 1.00 0.00 C ATOM 64 CG TRP A 4 -0.410 -1.860 4.160 1.00 0.00 C ATOM 65 CD1 TRP A 4 -1.316 -2.849 4.329 1.00 0.00 C ATOM 66 CD2 TRP A 4 0.363 -1.813 5.389 1.00 0.00 C ATOM 67 NE1 TRP A 4 -1.156 -3.396 5.589 1.00 0.00 N ATOM 68 CE2 TRP A 4 -0.133 -2.788 6.281 1.00 0.00 C ATOM 69 CE3 TRP A 4 1.433 -1.017 5.811 1.00 0.00 C ATOM 70 CZ2 TRP A 4 0.416 -2.967 7.550 1.00 0.00 C ATOM 71 CZ3 TRP A 4 1.994 -1.190 7.086 1.00 0.00 C ATOM 72 CH2 TRP A 4 1.484 -2.164 7.957 1.00 0.00 C ATOM 0 H TRP A 4 -2.649 -1.866 2.769 1.00 0.00 H new ATOM 0 HA TRP A 4 -1.731 0.451 3.614 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -0.128 -1.669 2.057 1.00 0.00 H new ATOM 0 HB3 TRP A 4 0.665 -0.428 3.007 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -2.047 -3.162 3.598 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -1.726 -4.156 5.960 1.00 0.00 H new ATOM 0 HE3 TRP A 4 1.831 -0.262 5.149 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 0.018 -3.721 8.213 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 2.822 -0.570 7.398 1.00 0.00 H new ATOM 0 HH2 TRP A 4 1.915 -2.293 8.939 1.00 0.00 H new ATOM 83 N LEU A 5 -0.847 0.493 0.450 1.00 0.00 N ATOM 84 CA LEU A 5 -0.475 1.412 -0.666 1.00 0.00 C ATOM 85 C LEU A 5 -1.405 2.634 -0.730 1.00 0.00 C ATOM 86 O LEU A 5 -0.954 3.758 -0.832 1.00 0.00 O ATOM 87 CB LEU A 5 -0.630 0.540 -1.915 1.00 0.00 C ATOM 88 CG LEU A 5 -0.739 1.410 -3.168 1.00 0.00 C ATOM 89 CD1 LEU A 5 0.622 2.031 -3.482 1.00 0.00 C ATOM 90 CD2 LEU A 5 -1.183 0.532 -4.341 1.00 0.00 C ATOM 0 H LEU A 5 -0.897 -0.492 0.191 1.00 0.00 H new ATOM 0 HA LEU A 5 0.528 1.822 -0.551 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.224 -0.131 -2.005 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -1.518 -0.085 -1.821 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.465 2.206 -3.003 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.542 2.650 -4.375 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.944 2.646 -2.642 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.352 1.240 -3.653 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.264 1.141 -5.241 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.449 -0.258 -4.503 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.152 0.086 -4.116 1.00 0.00 H new ATOM 102 N ALA A 6 -2.694 2.429 -0.695 1.00 0.00 N ATOM 103 CA ALA A 6 -3.640 3.587 -0.783 1.00 0.00 C ATOM 104 C ALA A 6 -3.960 4.155 0.604 1.00 0.00 C ATOM 105 O ALA A 6 -4.807 5.014 0.748 1.00 0.00 O ATOM 106 CB ALA A 6 -4.906 3.005 -1.412 1.00 0.00 C ATOM 0 H ALA A 6 -3.135 1.513 -0.610 1.00 0.00 H new ATOM 0 HA ALA A 6 -3.215 4.407 -1.362 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -5.656 3.790 -1.514 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -4.670 2.599 -2.396 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -5.296 2.211 -0.776 1.00 0.00 H new ATOM 112 N HIS A 7 -3.312 3.672 1.627 1.00 0.00 N ATOM 113 CA HIS A 7 -3.615 4.180 2.993 1.00 0.00 C ATOM 114 C HIS A 7 -2.365 4.819 3.618 1.00 0.00 C ATOM 115 O HIS A 7 -1.960 5.898 3.234 1.00 0.00 O ATOM 116 CB HIS A 7 -4.073 2.940 3.770 1.00 0.00 C ATOM 117 CG HIS A 7 -5.151 2.229 2.990 1.00 0.00 C ATOM 118 ND1 HIS A 7 -6.356 1.841 3.561 1.00 0.00 N ATOM 119 CD2 HIS A 7 -5.218 1.823 1.679 1.00 0.00 C ATOM 120 CE1 HIS A 7 -7.082 1.235 2.599 1.00 0.00 C ATOM 121 NE2 HIS A 7 -6.433 1.202 1.441 1.00 0.00 N ATOM 0 H HIS A 7 -2.591 2.953 1.577 1.00 0.00 H new ATOM 0 HA HIS A 7 -4.377 4.959 2.997 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -3.229 2.271 3.938 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -4.450 3.231 4.751 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -4.440 1.967 0.944 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -8.070 0.827 2.752 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -6.760 0.803 0.561 1.00 0.00 H new ATOM 130 N LYS A 8 -1.753 4.177 4.578 1.00 0.00 N ATOM 131 CA LYS A 8 -0.544 4.766 5.212 1.00 0.00 C ATOM 132 C LYS A 8 -0.882 6.130 5.813 1.00 0.00 C ATOM 133 O LYS A 8 -1.957 6.343 6.338 1.00 0.00 O ATOM 134 CB LYS A 8 0.471 4.914 4.077 1.00 0.00 C ATOM 135 CG LYS A 8 0.646 3.571 3.367 1.00 0.00 C ATOM 136 CD LYS A 8 2.114 3.144 3.437 1.00 0.00 C ATOM 137 CE LYS A 8 2.224 1.820 4.194 1.00 0.00 C ATOM 138 NZ LYS A 8 3.580 1.301 3.867 1.00 0.00 N ATOM 0 H LYS A 8 -2.040 3.271 4.948 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.157 4.147 6.021 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.132 5.670 3.369 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.428 5.255 4.473 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.014 2.816 3.834 1.00 0.00 H new ATOM 0 HG3 LYS A 8 0.329 3.653 2.327 1.00 0.00 H new ATOM 0 HD2 LYS A 8 2.521 3.035 2.432 1.00 0.00 H new ATOM 0 HD3 LYS A 8 2.704 3.912 3.938 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.106 1.968 5.267 1.00 0.00 H new ATOM 0 HE3 LYS A 8 1.448 1.121 3.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.730 0.393 4.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.660 1.163 2.839 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 4.298 1.984 4.182 1.00 0.00 H new ATOM 152 N ALA A 9 0.029 7.052 5.737 1.00 0.00 N ATOM 153 CA ALA A 9 -0.227 8.409 6.300 1.00 0.00 C ATOM 154 C ALA A 9 -0.851 9.315 5.234 1.00 0.00 C ATOM 155 O ALA A 9 -0.581 9.181 4.057 1.00 0.00 O ATOM 156 CB ALA A 9 1.148 8.936 6.709 1.00 0.00 C ATOM 0 H ALA A 9 0.946 6.928 5.308 1.00 0.00 H new ATOM 0 HA ALA A 9 -0.920 8.382 7.141 1.00 0.00 H new ATOM 0 HB1 ALA A 9 1.043 9.934 7.134 1.00 0.00 H new ATOM 0 HB2 ALA A 9 1.587 8.270 7.452 1.00 0.00 H new ATOM 0 HB3 ALA A 9 1.796 8.980 5.834 1.00 0.00 H new ATOM 162 N LEU A 10 -1.682 10.238 5.637 1.00 0.00 N ATOM 163 CA LEU A 10 -2.320 11.152 4.647 1.00 0.00 C ATOM 164 C LEU A 10 -3.199 12.181 5.366 1.00 0.00 C ATOM 165 O LEU A 10 -4.271 12.524 4.907 1.00 0.00 O ATOM 166 CB LEU A 10 -3.169 10.243 3.756 1.00 0.00 C ATOM 167 CG LEU A 10 -4.420 9.801 4.515 1.00 0.00 C ATOM 168 CD1 LEU A 10 -5.653 10.450 3.885 1.00 0.00 C ATOM 169 CD2 LEU A 10 -4.550 8.279 4.437 1.00 0.00 C ATOM 0 H LEU A 10 -1.947 10.398 6.609 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.586 11.714 4.070 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.452 10.771 2.846 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.589 9.371 3.452 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.341 10.107 5.558 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -6.546 10.136 4.425 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -5.560 11.535 3.938 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -5.733 10.143 2.842 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.442 7.962 4.978 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.631 7.974 3.394 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.671 7.815 4.884 1.00 0.00 H new ATOM 181 N ALA A 11 -2.754 12.674 6.488 1.00 0.00 N ATOM 182 CA ALA A 11 -3.561 13.680 7.236 1.00 0.00 C ATOM 183 C ALA A 11 -5.038 13.276 7.247 1.00 0.00 C ATOM 184 O ALA A 11 -5.367 12.114 7.121 1.00 0.00 O ATOM 185 CB ALA A 11 -3.370 14.990 6.470 1.00 0.00 C ATOM 0 H ALA A 11 -1.865 12.424 6.921 1.00 0.00 H new ATOM 0 HA ALA A 11 -3.249 13.766 8.277 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.935 15.783 6.960 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -2.312 15.253 6.457 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.727 14.869 5.447 1.00 0.00 H new HETATM 191 N NH2 A 12 -5.950 14.198 7.396 1.00 0.00 N TER 194 NH2 A 12