USER MOD reduce.3.24.130724 H: found=0, std=0, add=121, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 122 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 NoAdj-H: A 28 LYS HZ1 : A 28 LYS NZ : A 32 GLU CD :(NH2R) USER MOD NoAdj-H: A 28 LYS HZ3 : A 28 LYS NZ : A 32 GLU CD :(NH2R) USER MOD Single : A 26 HIS : no HE2:sc= -0.0586 K(o=-0.059,f=-1.6!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= -0.053 (180deg=-0.053) USER MOD Single : A 29 ASN : amide:sc= 0.573 K(o=0.57,f=-5.4!) USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 24 5.612 10.786 -4.530 1.00 0.00 C HETATM 2 O ACE A 24 4.852 10.494 -3.629 1.00 0.00 O HETATM 3 CH3 ACE A 24 6.001 12.243 -4.771 1.00 0.00 C HETATM 0 H1 ACE A 24 7.081 12.353 -4.670 1.00 0.00 H new HETATM 0 H2 ACE A 24 5.699 12.539 -5.776 1.00 0.00 H new HETATM 0 H3 ACE A 24 5.502 12.879 -4.040 1.00 0.00 H new ATOM 7 N ARG A 25 6.135 9.895 -5.332 1.00 0.00 N ATOM 8 CA ARG A 25 5.806 8.443 -5.165 1.00 0.00 C ATOM 9 C ARG A 25 7.123 7.658 -4.997 1.00 0.00 C ATOM 10 O ARG A 25 7.466 6.840 -5.828 1.00 0.00 O ATOM 11 CB ARG A 25 5.020 7.988 -6.423 1.00 0.00 C ATOM 12 CG ARG A 25 4.384 6.602 -6.165 1.00 0.00 C ATOM 13 CD ARG A 25 3.620 6.152 -7.424 1.00 0.00 C ATOM 14 NE ARG A 25 2.775 4.966 -7.047 1.00 0.00 N ATOM 15 CZ ARG A 25 2.872 3.773 -7.575 1.00 0.00 C ATOM 16 NH1 ARG A 25 3.755 3.525 -8.499 1.00 0.00 N ATOM 17 NH2 ARG A 25 2.060 2.850 -7.143 1.00 0.00 N ATOM 0 H ARG A 25 6.776 10.108 -6.096 1.00 0.00 H new ATOM 0 HA ARG A 25 5.191 8.262 -4.283 1.00 0.00 H new ATOM 0 HB2 ARG A 25 4.245 8.716 -6.663 1.00 0.00 H new ATOM 0 HB3 ARG A 25 5.688 7.938 -7.283 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.157 5.875 -5.915 1.00 0.00 H new ATOM 0 HG3 ARG A 25 3.706 6.653 -5.313 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.996 6.962 -7.802 1.00 0.00 H new ATOM 0 HD3 ARG A 25 4.316 5.888 -8.220 1.00 0.00 H new ATOM 0 HE ARG A 25 2.070 5.103 -6.322 1.00 0.00 H new ATOM 0 HH11 ARG A 25 4.380 4.265 -8.818 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.821 2.591 -8.903 1.00 0.00 H new ATOM 0 HH21 ARG A 25 1.378 3.070 -6.417 1.00 0.00 H new ATOM 0 HH22 ARG A 25 2.106 1.908 -7.531 1.00 0.00 H new ATOM 31 N HIS A 26 7.828 7.934 -3.927 1.00 0.00 N ATOM 32 CA HIS A 26 9.126 7.242 -3.650 1.00 0.00 C ATOM 33 C HIS A 26 9.153 6.585 -2.244 1.00 0.00 C ATOM 34 O HIS A 26 9.508 7.245 -1.291 1.00 0.00 O ATOM 35 CB HIS A 26 10.266 8.280 -3.769 1.00 0.00 C ATOM 36 CG HIS A 26 11.590 7.518 -3.810 1.00 0.00 C ATOM 37 ND1 HIS A 26 12.121 7.116 -4.927 1.00 0.00 N ATOM 38 CD2 HIS A 26 12.372 7.151 -2.743 1.00 0.00 C ATOM 39 CE1 HIS A 26 13.203 6.519 -4.494 1.00 0.00 C ATOM 40 NE2 HIS A 26 13.412 6.506 -3.199 1.00 0.00 N ATOM 0 H HIS A 26 7.555 8.620 -3.223 1.00 0.00 H new ATOM 0 HA HIS A 26 9.253 6.440 -4.377 1.00 0.00 H new ATOM 0 HB2 HIS A 26 10.143 8.881 -4.670 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.247 8.967 -2.923 1.00 0.00 H new ATOM 0 HD1 HIS A 26 11.785 7.234 -5.883 1.00 0.00 H new ATOM 0 HD2 HIS A 26 12.163 7.360 -1.704 1.00 0.00 H new ATOM 0 HE1 HIS A 26 13.898 6.054 -5.178 1.00 0.00 H new ATOM 48 N TYR A 27 8.784 5.329 -2.121 1.00 0.00 N ATOM 49 CA TYR A 27 8.797 4.659 -0.761 1.00 0.00 C ATOM 50 C TYR A 27 9.625 3.354 -0.620 1.00 0.00 C ATOM 51 O TYR A 27 9.307 2.484 0.174 1.00 0.00 O ATOM 52 CB TYR A 27 7.347 4.383 -0.387 1.00 0.00 C ATOM 53 CG TYR A 27 6.647 5.676 0.079 1.00 0.00 C ATOM 54 CD1 TYR A 27 6.997 6.236 1.294 1.00 0.00 C ATOM 55 CD2 TYR A 27 5.676 6.301 -0.682 1.00 0.00 C ATOM 56 CE1 TYR A 27 6.395 7.389 1.745 1.00 0.00 C ATOM 57 CE2 TYR A 27 5.072 7.461 -0.226 1.00 0.00 C ATOM 58 CZ TYR A 27 5.427 8.010 0.987 1.00 0.00 C ATOM 59 OH TYR A 27 4.815 9.162 1.429 1.00 0.00 O ATOM 0 H TYR A 27 8.476 4.737 -2.892 1.00 0.00 H new ATOM 0 HA TYR A 27 9.307 5.352 -0.092 1.00 0.00 H new ATOM 0 HB2 TYR A 27 6.818 3.966 -1.244 1.00 0.00 H new ATOM 0 HB3 TYR A 27 7.307 3.636 0.406 1.00 0.00 H new ATOM 0 HD1 TYR A 27 7.755 5.761 1.899 1.00 0.00 H new ATOM 0 HD2 TYR A 27 5.388 5.883 -1.635 1.00 0.00 H new ATOM 0 HE1 TYR A 27 6.683 7.809 2.698 1.00 0.00 H new ATOM 0 HE2 TYR A 27 4.314 7.941 -0.828 1.00 0.00 H new ATOM 0 HH TYR A 27 4.159 9.460 0.764 1.00 0.00 H new ATOM 69 N LYS A 28 10.663 3.276 -1.403 1.00 0.00 N ATOM 70 CA LYS A 28 11.615 2.111 -1.442 1.00 0.00 C ATOM 71 C LYS A 28 11.624 1.228 -0.178 1.00 0.00 C ATOM 72 O LYS A 28 11.555 0.012 -0.255 1.00 0.00 O ATOM 73 CB LYS A 28 13.037 2.676 -1.722 1.00 0.00 C ATOM 74 CG LYS A 28 13.426 3.857 -0.788 1.00 0.00 C ATOM 75 CD LYS A 28 14.900 4.266 -1.065 1.00 0.00 C ATOM 76 CE LYS A 28 15.749 3.950 0.187 1.00 0.00 C ATOM 77 NZ LYS A 28 15.578 2.499 0.526 1.00 0.00 N ATOM 0 H LYS A 28 10.910 4.016 -2.060 1.00 0.00 H new ATOM 0 HA LYS A 28 11.274 1.441 -2.232 1.00 0.00 H new ATOM 0 HB2 LYS A 28 13.767 1.875 -1.607 1.00 0.00 H new ATOM 0 HB3 LYS A 28 13.090 3.009 -2.758 1.00 0.00 H new ATOM 0 HG2 LYS A 28 12.763 4.705 -0.959 1.00 0.00 H new ATOM 0 HG3 LYS A 28 13.307 3.565 0.255 1.00 0.00 H new ATOM 0 HD2 LYS A 28 15.286 3.725 -1.929 1.00 0.00 H new ATOM 0 HD3 LYS A 28 14.959 5.328 -1.302 1.00 0.00 H new ATOM 0 HE2 LYS A 28 16.799 4.173 -0.001 1.00 0.00 H new ATOM 0 HE3 LYS A 28 15.436 4.574 1.024 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 16.144 2.270 1.368 1.00 0.00 H new ATOM 89 N ASN A 29 11.728 1.921 0.928 1.00 0.00 N ATOM 90 CA ASN A 29 11.757 1.348 2.314 1.00 0.00 C ATOM 91 C ASN A 29 10.965 0.073 2.430 1.00 0.00 C ATOM 92 O ASN A 29 11.441 -0.898 2.984 1.00 0.00 O ATOM 93 CB ASN A 29 11.192 2.377 3.319 1.00 0.00 C ATOM 94 CG ASN A 29 11.989 3.669 3.200 1.00 0.00 C ATOM 95 OD1 ASN A 29 12.024 4.281 2.153 1.00 0.00 O ATOM 96 ND2 ASN A 29 12.648 4.134 4.219 1.00 0.00 N ATOM 0 H ASN A 29 11.799 2.938 0.923 1.00 0.00 H new ATOM 0 HA ASN A 29 12.799 1.118 2.539 1.00 0.00 H new ATOM 0 HB2 ASN A 29 10.138 2.564 3.115 1.00 0.00 H new ATOM 0 HB3 ASN A 29 11.256 1.987 4.335 1.00 0.00 H new ATOM 0 HD21 ASN A 29 13.182 4.999 4.130 1.00 0.00 H new ATOM 0 HD22 ASN A 29 12.631 3.634 5.108 1.00 0.00 H new ATOM 103 N LEU A 30 9.775 0.142 1.904 1.00 0.00 N ATOM 104 CA LEU A 30 8.846 -1.032 1.923 1.00 0.00 C ATOM 105 C LEU A 30 9.613 -2.334 1.699 1.00 0.00 C ATOM 106 O LEU A 30 9.453 -3.299 2.418 1.00 0.00 O ATOM 107 CB LEU A 30 7.786 -0.859 0.812 1.00 0.00 C ATOM 108 CG LEU A 30 6.874 0.362 1.100 1.00 0.00 C ATOM 109 CD1 LEU A 30 5.932 0.560 -0.102 1.00 0.00 C ATOM 110 CD2 LEU A 30 6.010 0.097 2.360 1.00 0.00 C ATOM 0 H LEU A 30 9.396 0.975 1.453 1.00 0.00 H new ATOM 0 HA LEU A 30 8.361 -1.081 2.898 1.00 0.00 H new ATOM 0 HB2 LEU A 30 8.281 -0.729 -0.151 1.00 0.00 H new ATOM 0 HB3 LEU A 30 7.179 -1.762 0.739 1.00 0.00 H new ATOM 0 HG LEU A 30 7.492 1.245 1.264 1.00 0.00 H new ATOM 0 HD11 LEU A 30 5.282 1.415 0.082 1.00 0.00 H new ATOM 0 HD12 LEU A 30 6.522 0.739 -1.001 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.324 -0.334 -0.239 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.374 0.961 2.553 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.388 -0.783 2.196 1.00 0.00 H new ATOM 0 HD23 LEU A 30 6.660 -0.073 3.218 1.00 0.00 H new ATOM 122 N ILE A 31 10.429 -2.276 0.687 1.00 0.00 N ATOM 123 CA ILE A 31 11.256 -3.449 0.312 1.00 0.00 C ATOM 124 C ILE A 31 12.664 -3.227 0.841 1.00 0.00 C ATOM 125 O ILE A 31 13.202 -4.031 1.575 1.00 0.00 O ATOM 126 CB ILE A 31 11.219 -3.593 -1.245 1.00 0.00 C ATOM 127 CG1 ILE A 31 9.737 -3.585 -1.770 1.00 0.00 C ATOM 128 CG2 ILE A 31 11.895 -4.916 -1.668 1.00 0.00 C ATOM 129 CD1 ILE A 31 8.848 -4.656 -1.076 1.00 0.00 C ATOM 0 H ILE A 31 10.559 -1.454 0.097 1.00 0.00 H new ATOM 0 HA ILE A 31 10.878 -4.375 0.745 1.00 0.00 H new ATOM 0 HB ILE A 31 11.755 -2.748 -1.677 1.00 0.00 H new ATOM 0 HG12 ILE A 31 9.304 -2.598 -1.607 1.00 0.00 H new ATOM 0 HG13 ILE A 31 9.736 -3.760 -2.846 1.00 0.00 H new ATOM 0 HG21 ILE A 31 11.865 -5.009 -2.754 1.00 0.00 H new ATOM 0 HG22 ILE A 31 12.932 -4.918 -1.332 1.00 0.00 H new ATOM 0 HG23 ILE A 31 11.366 -5.755 -1.217 1.00 0.00 H new ATOM 0 HD11 ILE A 31 7.836 -4.605 -1.478 1.00 0.00 H new ATOM 0 HD12 ILE A 31 9.262 -5.647 -1.261 1.00 0.00 H new ATOM 0 HD13 ILE A 31 8.822 -4.468 -0.003 1.00 0.00 H new ATOM 141 N GLU A 32 13.204 -2.115 0.435 1.00 0.00 N ATOM 142 CA GLU A 32 14.591 -1.698 0.834 1.00 0.00 C ATOM 143 C GLU A 32 14.919 -1.949 2.300 1.00 0.00 C ATOM 144 O GLU A 32 16.072 -2.148 2.623 1.00 0.00 O ATOM 145 CB GLU A 32 14.812 -0.190 0.556 1.00 0.00 C ATOM 146 CG GLU A 32 16.273 0.232 1.011 1.00 0.00 C ATOM 147 CD GLU A 32 16.603 1.693 0.666 1.00 0.00 C ATOM 148 OE1 GLU A 32 17.763 2.036 0.558 1.00 0.00 O ATOM 0 H GLU A 32 12.731 -1.451 -0.178 1.00 0.00 H new ATOM 0 HA GLU A 32 15.252 -2.319 0.229 1.00 0.00 H new ATOM 0 HB2 GLU A 32 14.678 0.017 -0.506 1.00 0.00 H new ATOM 0 HB3 GLU A 32 14.069 0.401 1.092 1.00 0.00 H new ATOM 0 HG2 GLU A 32 16.370 0.086 2.087 1.00 0.00 H new ATOM 0 HG3 GLU A 32 17.001 -0.423 0.533 1.00 0.00 H new ATOM 155 N ARG A 33 13.911 -1.914 3.121 1.00 0.00 N ATOM 156 CA ARG A 33 14.116 -2.144 4.583 1.00 0.00 C ATOM 157 C ARG A 33 13.770 -3.604 4.850 1.00 0.00 C ATOM 158 O ARG A 33 14.613 -4.363 5.287 1.00 0.00 O ATOM 159 CB ARG A 33 13.182 -1.176 5.376 1.00 0.00 C ATOM 160 CG ARG A 33 13.609 -1.056 6.866 1.00 0.00 C ATOM 161 CD ARG A 33 14.973 -0.336 6.960 1.00 0.00 C ATOM 162 NE ARG A 33 15.303 -0.113 8.412 1.00 0.00 N ATOM 163 CZ ARG A 33 15.436 1.065 8.965 1.00 0.00 C ATOM 164 NH1 ARG A 33 15.249 2.138 8.253 1.00 0.00 N ATOM 165 NH2 ARG A 33 15.746 1.131 10.228 1.00 0.00 N ATOM 0 H ARG A 33 12.946 -1.735 2.845 1.00 0.00 H new ATOM 0 HA ARG A 33 15.141 -1.948 4.898 1.00 0.00 H new ATOM 0 HB2 ARG A 33 13.201 -0.190 4.912 1.00 0.00 H new ATOM 0 HB3 ARG A 33 12.154 -1.535 5.320 1.00 0.00 H new ATOM 0 HG2 ARG A 33 12.856 -0.503 7.427 1.00 0.00 H new ATOM 0 HG3 ARG A 33 13.678 -2.047 7.316 1.00 0.00 H new ATOM 0 HD2 ARG A 33 15.750 -0.934 6.484 1.00 0.00 H new ATOM 0 HD3 ARG A 33 14.935 0.616 6.431 1.00 0.00 H new ATOM 0 HE ARG A 33 15.431 -0.934 9.003 1.00 0.00 H new ATOM 0 HH11 ARG A 33 15.000 2.059 7.267 1.00 0.00 H new ATOM 0 HH12 ARG A 33 15.352 3.058 8.681 1.00 0.00 H new ATOM 0 HH21 ARG A 33 15.880 0.275 10.766 1.00 0.00 H new ATOM 0 HH22 ARG A 33 15.855 2.039 10.680 1.00 0.00 H new ATOM 179 N GLN A 34 12.534 -3.929 4.582 1.00 0.00 N ATOM 180 CA GLN A 34 11.997 -5.320 4.771 1.00 0.00 C ATOM 181 C GLN A 34 13.084 -6.358 4.468 1.00 0.00 C ATOM 182 O GLN A 34 13.401 -7.202 5.279 1.00 0.00 O ATOM 183 CB GLN A 34 10.789 -5.503 3.822 1.00 0.00 C ATOM 184 CG GLN A 34 10.199 -6.940 3.913 1.00 0.00 C ATOM 185 CD GLN A 34 9.128 -7.128 2.827 1.00 0.00 C ATOM 186 OE1 GLN A 34 9.421 -7.143 1.649 1.00 0.00 O ATOM 187 NE2 GLN A 34 7.878 -7.277 3.150 1.00 0.00 N ATOM 0 H GLN A 34 11.845 -3.266 4.226 1.00 0.00 H new ATOM 0 HA GLN A 34 11.682 -5.464 5.805 1.00 0.00 H new ATOM 0 HB2 GLN A 34 10.016 -4.776 4.072 1.00 0.00 H new ATOM 0 HB3 GLN A 34 11.098 -5.301 2.796 1.00 0.00 H new ATOM 0 HG2 GLN A 34 10.991 -7.678 3.788 1.00 0.00 H new ATOM 0 HG3 GLN A 34 9.764 -7.104 4.899 1.00 0.00 H new ATOM 0 HE21 GLN A 34 7.600 -7.269 4.131 1.00 0.00 H new ATOM 0 HE22 GLN A 34 7.175 -7.402 2.422 1.00 0.00 H new ATOM 196 N ARG A 35 13.597 -6.212 3.273 1.00 0.00 N ATOM 197 CA ARG A 35 14.679 -7.076 2.687 1.00 0.00 C ATOM 198 C ARG A 35 15.757 -7.545 3.659 1.00 0.00 C ATOM 199 O ARG A 35 16.410 -8.550 3.452 1.00 0.00 O ATOM 200 CB ARG A 35 15.354 -6.303 1.521 1.00 0.00 C ATOM 201 CG ARG A 35 16.076 -7.282 0.563 1.00 0.00 C ATOM 202 CD ARG A 35 16.845 -6.478 -0.505 1.00 0.00 C ATOM 203 NE ARG A 35 17.412 -7.474 -1.475 1.00 0.00 N ATOM 204 CZ ARG A 35 17.470 -7.297 -2.772 1.00 0.00 C ATOM 205 NH1 ARG A 35 17.045 -6.191 -3.313 1.00 0.00 N ATOM 206 NH2 ARG A 35 17.976 -8.255 -3.490 1.00 0.00 N ATOM 0 H ARG A 35 13.289 -5.478 2.635 1.00 0.00 H new ATOM 0 HA ARG A 35 14.177 -7.986 2.358 1.00 0.00 H new ATOM 0 HB2 ARG A 35 14.603 -5.735 0.971 1.00 0.00 H new ATOM 0 HB3 ARG A 35 16.069 -5.583 1.920 1.00 0.00 H new ATOM 0 HG2 ARG A 35 16.764 -7.915 1.123 1.00 0.00 H new ATOM 0 HG3 ARG A 35 15.352 -7.942 0.086 1.00 0.00 H new ATOM 0 HD2 ARG A 35 16.182 -5.778 -1.013 1.00 0.00 H new ATOM 0 HD3 ARG A 35 17.640 -5.889 -0.047 1.00 0.00 H new ATOM 0 HE ARG A 35 17.777 -8.349 -1.098 1.00 0.00 H new ATOM 0 HH11 ARG A 35 16.662 -5.450 -2.726 1.00 0.00 H new ATOM 0 HH12 ARG A 35 17.096 -6.065 -4.324 1.00 0.00 H new ATOM 0 HH21 ARG A 35 18.311 -9.107 -3.040 1.00 0.00 H new ATOM 0 HH22 ARG A 35 18.038 -8.155 -4.503 1.00 0.00 H new ATOM 220 N TYR A 36 15.909 -6.794 4.698 1.00 0.00 N ATOM 221 CA TYR A 36 16.925 -7.118 5.735 1.00 0.00 C ATOM 222 C TYR A 36 16.354 -8.224 6.644 1.00 0.00 C ATOM 223 O TYR A 36 16.152 -8.066 7.833 1.00 0.00 O ATOM 224 CB TYR A 36 17.218 -5.830 6.528 1.00 0.00 C ATOM 225 CG TYR A 36 18.414 -6.090 7.452 1.00 0.00 C ATOM 226 CD1 TYR A 36 19.697 -6.107 6.944 1.00 0.00 C ATOM 227 CD2 TYR A 36 18.224 -6.323 8.798 1.00 0.00 C ATOM 228 CE1 TYR A 36 20.775 -6.355 7.772 1.00 0.00 C ATOM 229 CE2 TYR A 36 19.298 -6.570 9.624 1.00 0.00 C ATOM 230 CZ TYR A 36 20.580 -6.587 9.115 1.00 0.00 C ATOM 231 OH TYR A 36 21.660 -6.837 9.934 1.00 0.00 O ATOM 0 H TYR A 36 15.365 -5.951 4.882 1.00 0.00 H new ATOM 0 HA TYR A 36 17.855 -7.480 5.296 1.00 0.00 H new ATOM 0 HB2 TYR A 36 17.437 -5.007 5.847 1.00 0.00 H new ATOM 0 HB3 TYR A 36 16.345 -5.537 7.111 1.00 0.00 H new ATOM 0 HD1 TYR A 36 19.860 -5.925 5.892 1.00 0.00 H new ATOM 0 HD2 TYR A 36 17.225 -6.312 9.208 1.00 0.00 H new ATOM 0 HE1 TYR A 36 21.775 -6.367 7.364 1.00 0.00 H new ATOM 0 HE2 TYR A 36 19.136 -6.751 10.676 1.00 0.00 H new ATOM 0 HH TYR A 36 21.348 -6.978 10.852 1.00 0.00 H new HETATM 241 N NH2 A 37 16.095 -9.374 6.095 1.00 0.00 N TER 244 NH2 A 37