USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 104 hydrogens (27 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 2 MK8 HN : A 2 MK8 N : A 1 HIS C :(H bumps) USER MOD NoAdj-H: A 2 MK8 HEB : A 2 MK8 CE : A 6 MK8 CE :(H bumps) USER MOD NoAdj-H: A 2 MK8 HE : A 2 MK8 CE : A 6 MK8 CE :(H bumps) USER MOD NoAdj-H: A 6 MK8 HN : A 6 MK8 N : A 5 HIS C :(H bumps) USER MOD NoAdj-H: A 6 MK8 HEB : A 6 MK8 CE : A 2 MK8 CE :(H bumps) USER MOD Single : A 1 HIS : no HD1:sc= 0.196 K(o=0.2,f=-1.3) USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 9 GLN : amide:sc= -0.372 K(o=-0.37,f=-5.9!) USER MOD Single : A 11 SER OG : rot 116:sc= 1.23 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -2.885 -2.441 7.465 1.00 0.00 C HETATM 2 O ACE A 0 -3.086 -3.276 6.556 1.00 0.00 O HETATM 3 CH3 ACE A 0 -2.584 -2.924 8.868 1.00 0.00 C HETATM 0 H1 ACE A 0 -1.605 -2.558 9.177 1.00 0.00 H new HETATM 0 H2 ACE A 0 -3.344 -2.549 9.553 1.00 0.00 H new HETATM 0 H3 ACE A 0 -2.586 -4.014 8.886 1.00 0.00 H new ATOM 7 N HIS A 1 -2.897 -1.072 7.305 1.00 0.00 N ATOM 8 CA HIS A 1 -3.161 -0.387 6.023 1.00 0.00 C ATOM 9 C HIS A 1 -1.882 -0.236 5.193 1.00 0.00 C ATOM 10 O HIS A 1 -1.930 0.281 4.069 1.00 0.00 O ATOM 11 CB HIS A 1 -3.867 0.973 6.236 1.00 0.00 C ATOM 12 CG HIS A 1 -3.163 1.967 7.113 1.00 0.00 C ATOM 13 ND1 HIS A 1 -3.001 1.822 8.472 1.00 0.00 N ATOM 14 CD2 HIS A 1 -2.573 3.133 6.784 1.00 0.00 C ATOM 15 CE1 HIS A 1 -2.341 2.866 8.942 1.00 0.00 C ATOM 16 NE2 HIS A 1 -2.070 3.678 7.936 1.00 0.00 N ATOM 0 H HIS A 1 -2.721 -0.427 8.076 1.00 0.00 H new ATOM 0 HA HIS A 1 -3.844 -1.017 5.454 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -4.024 1.432 5.260 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -4.853 0.782 6.661 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -2.508 3.560 5.794 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -2.069 3.028 9.975 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -1.569 4.564 8.005 1.00 0.00 H new HETATM 25 C MK8 A 2 0.538 -1.334 3.714 1.00 0.00 C HETATM 26 N MK8 A 2 -0.725 -0.704 5.787 1.00 0.00 N HETATM 27 O MK8 A 2 0.851 -0.722 2.667 1.00 0.00 O HETATM 28 CA MK8 A 2 0.635 -0.676 5.164 1.00 0.00 C HETATM 29 CB MK8 A 2 1.573 -1.487 6.146 1.00 0.00 C HETATM 30 CD MK8 A 2 2.800 -3.289 4.889 1.00 0.00 C HETATM 31 CE MK8 A 2 4.012 -3.994 4.241 1.00 0.00 C HETATM 32 CG MK8 A 2 2.959 -1.991 5.661 1.00 0.00 C HETATM 33 CB1 MK8 A 2 1.154 0.787 5.160 1.00 0.00 C HETATM 0 HB1B MK8 A 2 2.153 0.817 4.726 1.00 0.00 H new HETATM 0 HB1A MK8 A 2 0.482 1.410 4.569 1.00 0.00 H new HETATM 0 HNA MK8 A 2 -0.865 -0.324 6.723 1.00 0.00 H new HETATM 0 HGA MK8 A 2 3.428 -1.237 5.028 1.00 0.00 H new HETATM 0 HG MK8 A 2 3.618 -2.145 6.515 1.00 0.00 H new HETATM 0 HEA MK8 A 2 4.739 -4.250 5.012 1.00 0.00 H new HETATM 0 HDA MK8 A 2 2.081 -3.098 4.092 1.00 0.00 H new HETATM 0 HD MK8 A 2 2.341 -4.008 5.568 1.00 0.00 H new HETATM 0 HBA MK8 A 2 1.745 -0.860 7.021 1.00 0.00 H new HETATM 0 HB1 MK8 A 2 1.191 1.163 6.183 1.00 0.00 H new HETATM 0 HB MK8 A 2 1.012 -2.358 6.484 1.00 0.00 H new ATOM 45 N ILE A 3 0.116 -2.653 3.733 1.00 0.00 N ATOM 46 CA ILE A 3 -0.015 -3.528 2.530 1.00 0.00 C ATOM 47 C ILE A 3 -0.821 -2.811 1.423 1.00 0.00 C ATOM 48 O ILE A 3 -0.496 -2.954 0.237 1.00 0.00 O ATOM 49 CB ILE A 3 -0.645 -4.960 2.818 1.00 0.00 C ATOM 50 CG1 ILE A 3 -0.170 -5.606 4.151 1.00 0.00 C ATOM 51 CG2 ILE A 3 -0.269 -5.941 1.699 1.00 0.00 C ATOM 52 CD1 ILE A 3 -0.857 -5.077 5.393 1.00 0.00 C ATOM 0 H ILE A 3 -0.141 -3.129 4.598 1.00 0.00 H new ATOM 0 HA ILE A 3 1.006 -3.712 2.197 1.00 0.00 H new ATOM 0 HB ILE A 3 -1.719 -4.785 2.878 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -0.331 -6.683 4.094 1.00 0.00 H new ATOM 0 HG13 ILE A 3 0.904 -5.449 4.252 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -0.707 -6.917 1.909 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -0.649 -5.570 0.747 1.00 0.00 H new ATOM 0 HG23 ILE A 3 0.816 -6.034 1.646 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -0.461 -5.586 6.272 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -0.675 -4.006 5.481 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -1.929 -5.258 5.321 1.00 0.00 H new ATOM 64 N LEU A 4 -1.851 -2.023 1.874 1.00 0.00 N ATOM 65 CA LEU A 4 -2.741 -1.225 1.009 1.00 0.00 C ATOM 66 C LEU A 4 -1.908 -0.206 0.203 1.00 0.00 C ATOM 67 O LEU A 4 -2.091 -0.087 -1.026 1.00 0.00 O ATOM 68 CB LEU A 4 -3.805 -0.530 1.916 1.00 0.00 C ATOM 69 CG LEU A 4 -4.894 0.313 1.236 1.00 0.00 C ATOM 70 CD1 LEU A 4 -6.097 0.419 2.151 1.00 0.00 C ATOM 71 CD2 LEU A 4 -4.385 1.713 0.904 1.00 0.00 C ATOM 0 H LEU A 4 -2.076 -1.934 2.865 1.00 0.00 H new ATOM 0 HA LEU A 4 -3.258 -1.857 0.287 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -4.300 -1.304 2.503 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -3.275 0.113 2.619 1.00 0.00 H new ATOM 0 HG LEU A 4 -5.173 -0.180 0.305 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -6.870 1.017 1.668 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -6.486 -0.578 2.357 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.802 0.894 3.087 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -5.179 2.285 0.424 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -4.080 2.216 1.821 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -3.532 1.640 0.229 1.00 0.00 H new ATOM 83 N HIS A 5 -1.009 0.514 0.942 1.00 0.00 N ATOM 84 CA HIS A 5 -0.110 1.548 0.404 1.00 0.00 C ATOM 85 C HIS A 5 0.986 0.966 -0.484 1.00 0.00 C ATOM 86 O HIS A 5 1.288 1.537 -1.539 1.00 0.00 O ATOM 87 CB HIS A 5 0.500 2.329 1.565 1.00 0.00 C ATOM 88 CG HIS A 5 -0.074 3.700 1.724 1.00 0.00 C ATOM 89 ND1 HIS A 5 0.248 4.743 0.880 1.00 0.00 N ATOM 90 CD2 HIS A 5 -0.968 4.195 2.614 1.00 0.00 C ATOM 91 CE1 HIS A 5 -0.417 5.822 1.248 1.00 0.00 C ATOM 92 NE2 HIS A 5 -1.163 5.513 2.295 1.00 0.00 N ATOM 0 H HIS A 5 -0.898 0.378 1.947 1.00 0.00 H new ATOM 0 HA HIS A 5 -0.699 2.213 -0.228 1.00 0.00 H new ATOM 0 HB2 HIS A 5 0.349 1.770 2.489 1.00 0.00 H new ATOM 0 HB3 HIS A 5 1.576 2.409 1.414 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -1.438 3.653 3.422 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -0.361 6.791 0.775 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -1.785 6.154 2.787 1.00 0.00 H new HETATM 101 C MK8 A 6 2.263 -1.194 -2.216 1.00 0.00 C HETATM 102 N MK8 A 6 1.602 -0.187 -0.027 1.00 0.00 N HETATM 103 O MK8 A 6 3.096 -1.460 -3.116 1.00 0.00 O HETATM 104 CA MK8 A 6 2.716 -0.910 -0.743 1.00 0.00 C HETATM 105 CB MK8 A 6 3.007 -2.303 -0.092 1.00 0.00 C HETATM 106 CD MK8 A 6 4.357 -2.521 2.059 1.00 0.00 C HETATM 107 CE MK8 A 6 4.662 -3.681 3.062 1.00 0.00 C HETATM 108 CG MK8 A 6 2.967 -2.412 1.451 1.00 0.00 C HETATM 109 CB1 MK8 A 6 4.011 -0.063 -0.701 1.00 0.00 C HETATM 0 HB1B MK8 A 6 4.812 -0.598 -1.211 1.00 0.00 H new HETATM 0 HB1A MK8 A 6 3.838 0.891 -1.198 1.00 0.00 H new HETATM 0 HNA MK8 A 6 1.715 0.084 0.950 1.00 0.00 H new HETATM 0 HGA MK8 A 6 2.461 -1.538 1.862 1.00 0.00 H new HETATM 0 HG MK8 A 6 2.379 -3.284 1.736 1.00 0.00 H new HETATM 0 HEA MK8 A 6 4.507 -4.640 2.567 1.00 0.00 H new HETATM 0 HE MK8 A 6 5.697 -3.609 3.398 1.00 0.00 H new HETATM 0 HDA MK8 A 6 4.566 -1.581 2.571 1.00 0.00 H new HETATM 0 HD MK8 A 6 5.069 -2.602 1.238 1.00 0.00 H new HETATM 0 HBA MK8 A 6 2.287 -3.016 -0.495 1.00 0.00 H new HETATM 0 HB1 MK8 A 6 4.296 0.115 0.336 1.00 0.00 H new HETATM 0 HB MK8 A 6 3.994 -2.625 -0.423 1.00 0.00 H new ATOM 121 N LEU A 7 0.887 -1.169 -2.411 1.00 0.00 N ATOM 122 CA LEU A 7 0.219 -1.431 -3.711 1.00 0.00 C ATOM 123 C LEU A 7 0.154 -0.175 -4.589 1.00 0.00 C ATOM 124 O LEU A 7 0.337 -0.278 -5.809 1.00 0.00 O ATOM 125 CB LEU A 7 -1.223 -1.957 -3.487 1.00 0.00 C ATOM 126 CG LEU A 7 -1.929 -2.622 -4.690 1.00 0.00 C ATOM 127 CD1 LEU A 7 -1.465 -4.069 -4.903 1.00 0.00 C ATOM 128 CD2 LEU A 7 -3.440 -2.575 -4.502 1.00 0.00 C ATOM 0 H LEU A 7 0.230 -0.965 -1.658 1.00 0.00 H new ATOM 0 HA LEU A 7 0.818 -2.184 -4.224 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -1.196 -2.679 -2.671 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -1.839 -1.122 -3.154 1.00 0.00 H new ATOM 0 HG LEU A 7 -1.657 -2.058 -5.582 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.988 -4.496 -5.759 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.391 -4.083 -5.089 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.686 -4.657 -4.012 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -3.928 -3.046 -5.355 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -3.710 -3.108 -3.590 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -3.765 -1.537 -4.426 1.00 0.00 H new ATOM 140 N LEU A 8 -0.144 0.999 -3.929 1.00 0.00 N ATOM 141 CA LEU A 8 -0.291 2.318 -4.584 1.00 0.00 C ATOM 142 C LEU A 8 1.055 2.937 -4.937 1.00 0.00 C ATOM 143 O LEU A 8 1.157 3.605 -5.981 1.00 0.00 O ATOM 144 CB LEU A 8 -1.079 3.287 -3.659 1.00 0.00 C ATOM 145 CG LEU A 8 -2.422 2.784 -3.050 1.00 0.00 C ATOM 146 CD1 LEU A 8 -2.834 3.703 -1.916 1.00 0.00 C ATOM 147 CD2 LEU A 8 -3.568 2.698 -4.070 1.00 0.00 C ATOM 0 H LEU A 8 -0.287 1.038 -2.920 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.839 2.158 -5.512 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -0.424 3.570 -2.835 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -1.288 4.194 -4.226 1.00 0.00 H new ATOM 0 HG LEU A 8 -2.241 1.770 -2.693 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.774 3.354 -1.488 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -2.062 3.701 -1.147 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.963 4.716 -2.297 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -4.470 2.341 -3.574 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -3.753 3.685 -4.493 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -3.294 2.007 -4.867 1.00 0.00 H new ATOM 159 N GLN A 9 2.069 2.708 -4.034 1.00 0.00 N ATOM 160 CA GLN A 9 3.441 3.235 -4.169 1.00 0.00 C ATOM 161 C GLN A 9 4.207 2.478 -5.252 1.00 0.00 C ATOM 162 O GLN A 9 4.969 3.100 -6.016 1.00 0.00 O ATOM 163 CB GLN A 9 4.195 3.154 -2.828 1.00 0.00 C ATOM 164 CG GLN A 9 3.562 3.986 -1.722 1.00 0.00 C ATOM 165 CD GLN A 9 4.301 3.872 -0.399 1.00 0.00 C ATOM 166 OE1 GLN A 9 4.482 2.778 0.123 1.00 0.00 O ATOM 167 NE2 GLN A 9 4.733 5.008 0.143 1.00 0.00 N ATOM 0 H GLN A 9 1.937 2.147 -3.193 1.00 0.00 H new ATOM 0 HA GLN A 9 3.370 4.283 -4.462 1.00 0.00 H new ATOM 0 HB2 GLN A 9 4.239 2.113 -2.508 1.00 0.00 H new ATOM 0 HB3 GLN A 9 5.223 3.485 -2.978 1.00 0.00 H new ATOM 0 HG2 GLN A 9 3.537 5.031 -2.030 1.00 0.00 H new ATOM 0 HG3 GLN A 9 2.528 3.670 -1.583 1.00 0.00 H new ATOM 0 HE21 GLN A 9 4.559 5.896 -0.328 1.00 0.00 H new ATOM 0 HE22 GLN A 9 5.238 4.991 1.029 1.00 0.00 H new ATOM 176 N ASP A 10 3.962 1.120 -5.290 1.00 0.00 N ATOM 177 CA ASP A 10 4.592 0.201 -6.257 1.00 0.00 C ATOM 178 C ASP A 10 4.059 0.468 -7.667 1.00 0.00 C ATOM 179 O ASP A 10 4.852 0.580 -8.629 1.00 0.00 O ATOM 180 CB ASP A 10 4.353 -1.266 -5.863 1.00 0.00 C ATOM 181 CG ASP A 10 5.173 -2.235 -6.711 1.00 0.00 C ATOM 182 OD1 ASP A 10 4.986 -2.243 -7.947 1.00 0.00 O ATOM 183 OD2 ASP A 10 6.020 -2.964 -6.144 1.00 0.00 O ATOM 0 H ASP A 10 3.322 0.655 -4.646 1.00 0.00 H new ATOM 0 HA ASP A 10 5.667 0.382 -6.246 1.00 0.00 H new ATOM 0 HB2 ASP A 10 4.606 -1.403 -4.812 1.00 0.00 H new ATOM 0 HB3 ASP A 10 3.294 -1.500 -5.969 1.00 0.00 H new ATOM 188 N SER A 11 2.692 0.581 -7.752 1.00 0.00 N ATOM 189 CA SER A 11 1.947 0.846 -8.995 1.00 0.00 C ATOM 190 C SER A 11 2.325 2.205 -9.579 1.00 0.00 C ATOM 191 O SER A 11 2.268 2.400 -10.785 1.00 0.00 O ATOM 192 CB SER A 11 0.437 0.787 -8.720 1.00 0.00 C ATOM 193 OG SER A 11 0.040 -0.517 -8.354 1.00 0.00 O ATOM 0 H SER A 11 2.085 0.486 -6.938 1.00 0.00 H new ATOM 0 HA SER A 11 2.209 0.080 -9.725 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.181 1.486 -7.924 1.00 0.00 H new ATOM 0 HB3 SER A 11 -0.111 1.102 -9.608 1.00 0.00 H new ATOM 0 HG SER A 11 -0.290 -0.512 -7.431 1.00 0.00 H new HETATM 199 N NH2 A 12 2.632 3.169 -8.711 1.00 0.00 N TER 202 NH2 A 12