USER MOD reduce.3.24.130724 H: found=0, std=0, add=122, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 122 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 NoAdj-H: A 28 LYS HZ1 : A 28 LYS NZ : A 32 GLU CD :(NH2R) USER MOD NoAdj-H: A 28 LYS HZ2 : A 28 LYS NZ : A 32 GLU CD :(NH2R) USER MOD Single : A 26 HIS : no HD1:sc= -0.0321 X(o=-0.032,f=-0.032) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= -0.151 (180deg=-0.151) USER MOD Single : A 29 ASN : amide:sc= -0.462 X(o=-0.46,f=-0.92) 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 ----------------------------------------------------------------- ATOM 7 N ALA A 24 1.940 2.311 -0.251 1.00 0.00 N ATOM 8 CA ALA A 24 2.700 3.591 -0.084 1.00 0.00 C ATOM 9 C ALA A 24 4.022 3.521 -0.863 1.00 0.00 C ATOM 10 O ALA A 24 5.095 3.611 -0.302 1.00 0.00 O ATOM 11 CB ALA A 24 2.971 3.813 1.425 1.00 0.00 C ATOM 0 HA ALA A 24 2.118 4.425 -0.476 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.524 4.742 1.562 1.00 0.00 H new ATOM 0 HB2 ALA A 24 2.023 3.872 1.960 1.00 0.00 H new ATOM 0 HB3 ALA A 24 3.557 2.981 1.816 1.00 0.00 H new ATOM 17 N ARG A 25 3.873 3.350 -2.151 1.00 0.00 N ATOM 18 CA ARG A 25 5.028 3.258 -3.114 1.00 0.00 C ATOM 19 C ARG A 25 6.358 3.841 -2.606 1.00 0.00 C ATOM 20 O ARG A 25 7.358 3.150 -2.534 1.00 0.00 O ATOM 21 CB ARG A 25 4.602 3.969 -4.432 1.00 0.00 C ATOM 22 CG ARG A 25 3.945 2.986 -5.444 1.00 0.00 C ATOM 23 CD ARG A 25 2.821 2.137 -4.814 1.00 0.00 C ATOM 24 NE ARG A 25 2.159 1.384 -5.931 1.00 0.00 N ATOM 25 CZ ARG A 25 2.311 0.103 -6.167 1.00 0.00 C ATOM 26 NH1 ARG A 25 3.101 -0.627 -5.432 1.00 0.00 N ATOM 27 NH2 ARG A 25 1.653 -0.413 -7.163 1.00 0.00 N ATOM 0 H ARG A 25 2.961 3.266 -2.599 1.00 0.00 H new ATOM 0 HA ARG A 25 5.236 2.198 -3.259 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.901 4.771 -4.200 1.00 0.00 H new ATOM 0 HB3 ARG A 25 5.475 4.432 -4.892 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.539 3.553 -6.282 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.710 2.324 -5.848 1.00 0.00 H new ATOM 0 HD2 ARG A 25 3.227 1.449 -4.073 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.101 2.772 -4.298 1.00 0.00 H new ATOM 0 HE ARG A 25 1.544 1.908 -6.554 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.613 -0.204 -4.658 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.207 -1.622 -5.630 1.00 0.00 H new ATOM 0 HH21 ARG A 25 1.043 0.175 -7.731 1.00 0.00 H new ATOM 0 HH22 ARG A 25 1.747 -1.406 -7.376 1.00 0.00 H new ATOM 41 N HIS A 26 6.331 5.097 -2.256 1.00 0.00 N ATOM 42 CA HIS A 26 7.571 5.777 -1.751 1.00 0.00 C ATOM 43 C HIS A 26 8.207 5.172 -0.480 1.00 0.00 C ATOM 44 O HIS A 26 9.069 5.792 0.110 1.00 0.00 O ATOM 45 CB HIS A 26 7.220 7.253 -1.505 1.00 0.00 C ATOM 46 CG HIS A 26 6.709 7.842 -2.821 1.00 0.00 C ATOM 47 ND1 HIS A 26 7.479 7.995 -3.858 1.00 0.00 N ATOM 48 CD2 HIS A 26 5.436 8.266 -3.104 1.00 0.00 C ATOM 49 CE1 HIS A 26 6.645 8.503 -4.726 1.00 0.00 C ATOM 50 NE2 HIS A 26 5.407 8.691 -4.339 1.00 0.00 N ATOM 0 H HIS A 26 5.502 5.690 -2.296 1.00 0.00 H new ATOM 0 HA HIS A 26 8.333 5.640 -2.518 1.00 0.00 H new ATOM 0 HB2 HIS A 26 6.460 7.340 -0.728 1.00 0.00 H new ATOM 0 HB3 HIS A 26 8.096 7.800 -1.157 1.00 0.00 H new ATOM 0 HD2 HIS A 26 4.599 8.251 -2.422 1.00 0.00 H new ATOM 0 HE1 HIS A 26 6.964 8.759 -5.726 1.00 0.00 H new ATOM 0 HE2 HIS A 26 4.622 9.072 -4.867 1.00 0.00 H new ATOM 58 N TYR A 27 7.779 4.000 -0.085 1.00 0.00 N ATOM 59 CA TYR A 27 8.354 3.350 1.135 1.00 0.00 C ATOM 60 C TYR A 27 9.059 2.038 0.746 1.00 0.00 C ATOM 61 O TYR A 27 9.561 1.300 1.575 1.00 0.00 O ATOM 62 CB TYR A 27 7.187 3.098 2.119 1.00 0.00 C ATOM 63 CG TYR A 27 7.658 3.142 3.578 1.00 0.00 C ATOM 64 CD1 TYR A 27 7.920 4.361 4.172 1.00 0.00 C ATOM 65 CD2 TYR A 27 7.822 1.990 4.323 1.00 0.00 C ATOM 66 CE1 TYR A 27 8.336 4.430 5.482 1.00 0.00 C ATOM 67 CE2 TYR A 27 8.238 2.061 5.637 1.00 0.00 C ATOM 68 CZ TYR A 27 8.497 3.281 6.223 1.00 0.00 C ATOM 69 OH TYR A 27 8.908 3.351 7.537 1.00 0.00 O ATOM 0 H TYR A 27 7.052 3.462 -0.557 1.00 0.00 H new ATOM 0 HA TYR A 27 9.101 3.988 1.609 1.00 0.00 H new ATOM 0 HB2 TYR A 27 6.411 3.848 1.964 1.00 0.00 H new ATOM 0 HB3 TYR A 27 6.738 2.127 1.910 1.00 0.00 H new ATOM 0 HD1 TYR A 27 7.797 5.270 3.602 1.00 0.00 H new ATOM 0 HD2 TYR A 27 7.623 1.028 3.874 1.00 0.00 H new ATOM 0 HE1 TYR A 27 8.537 5.391 5.931 1.00 0.00 H new ATOM 0 HE2 TYR A 27 8.361 1.154 6.210 1.00 0.00 H new ATOM 0 HH TYR A 27 8.968 2.447 7.910 1.00 0.00 H new ATOM 79 N LYS A 28 9.084 1.808 -0.538 1.00 0.00 N ATOM 80 CA LYS A 28 9.731 0.564 -1.074 1.00 0.00 C ATOM 81 C LYS A 28 11.247 0.710 -1.053 1.00 0.00 C ATOM 82 O LYS A 28 11.959 -0.169 -0.601 1.00 0.00 O ATOM 83 CB LYS A 28 9.242 0.301 -2.529 1.00 0.00 C ATOM 84 CG LYS A 28 9.765 -1.099 -3.007 1.00 0.00 C ATOM 85 CD LYS A 28 10.994 -0.981 -3.941 1.00 0.00 C ATOM 86 CE LYS A 28 11.614 -2.387 -4.116 1.00 0.00 C ATOM 87 NZ LYS A 28 12.228 -2.696 -2.792 1.00 0.00 N ATOM 0 H LYS A 28 8.685 2.426 -1.245 1.00 0.00 H new ATOM 0 HA LYS A 28 9.451 -0.281 -0.444 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.153 0.328 -2.569 1.00 0.00 H new ATOM 0 HB3 LYS A 28 9.605 1.084 -3.194 1.00 0.00 H new ATOM 0 HG2 LYS A 28 10.029 -1.702 -2.138 1.00 0.00 H new ATOM 0 HG3 LYS A 28 8.965 -1.624 -3.528 1.00 0.00 H new ATOM 0 HD2 LYS A 28 10.697 -0.575 -4.908 1.00 0.00 H new ATOM 0 HD3 LYS A 28 11.727 -0.294 -3.518 1.00 0.00 H new ATOM 0 HE2 LYS A 28 10.856 -3.124 -4.383 1.00 0.00 H new ATOM 0 HE3 LYS A 28 12.360 -2.395 -4.910 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 12.672 -3.636 -2.826 1.00 0.00 H new ATOM 99 N ASN A 29 11.731 1.828 -1.520 1.00 0.00 N ATOM 100 CA ASN A 29 13.214 2.039 -1.537 1.00 0.00 C ATOM 101 C ASN A 29 13.761 2.415 -0.140 1.00 0.00 C ATOM 102 O ASN A 29 14.722 3.143 0.008 1.00 0.00 O ATOM 103 CB ASN A 29 13.523 3.148 -2.576 1.00 0.00 C ATOM 104 CG ASN A 29 15.040 3.236 -2.775 1.00 0.00 C ATOM 105 OD1 ASN A 29 15.712 2.238 -2.927 1.00 0.00 O ATOM 106 ND2 ASN A 29 15.636 4.391 -2.794 1.00 0.00 N ATOM 0 H ASN A 29 11.174 2.599 -1.888 1.00 0.00 H new ATOM 0 HA ASN A 29 13.711 1.110 -1.815 1.00 0.00 H new ATOM 0 HB2 ASN A 29 13.031 2.924 -3.523 1.00 0.00 H new ATOM 0 HB3 ASN A 29 13.132 4.106 -2.232 1.00 0.00 H new ATOM 0 HD21 ASN A 29 16.645 4.442 -2.934 1.00 0.00 H new ATOM 0 HD22 ASN A 29 15.095 5.246 -2.669 1.00 0.00 H new ATOM 113 N LEU A 30 13.101 1.878 0.853 1.00 0.00 N ATOM 114 CA LEU A 30 13.481 2.114 2.275 1.00 0.00 C ATOM 115 C LEU A 30 13.774 0.750 2.881 1.00 0.00 C ATOM 116 O LEU A 30 14.865 0.490 3.345 1.00 0.00 O ATOM 117 CB LEU A 30 12.313 2.803 3.043 1.00 0.00 C ATOM 118 CG LEU A 30 12.566 4.332 3.142 1.00 0.00 C ATOM 119 CD1 LEU A 30 11.344 5.000 3.811 1.00 0.00 C ATOM 120 CD2 LEU A 30 13.799 4.610 4.046 1.00 0.00 C ATOM 0 H LEU A 30 12.292 1.269 0.732 1.00 0.00 H new ATOM 0 HA LEU A 30 14.349 2.770 2.342 1.00 0.00 H new ATOM 0 HB2 LEU A 30 11.370 2.615 2.530 1.00 0.00 H new ATOM 0 HB3 LEU A 30 12.223 2.376 4.042 1.00 0.00 H new ATOM 0 HG LEU A 30 12.735 4.725 2.140 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.512 6.074 3.885 1.00 0.00 H new ATOM 0 HD12 LEU A 30 10.453 4.813 3.211 1.00 0.00 H new ATOM 0 HD13 LEU A 30 11.204 4.585 4.809 1.00 0.00 H new ATOM 0 HD21 LEU A 30 13.969 5.685 4.109 1.00 0.00 H new ATOM 0 HD22 LEU A 30 13.616 4.212 5.044 1.00 0.00 H new ATOM 0 HD23 LEU A 30 14.679 4.128 3.619 1.00 0.00 H new ATOM 132 N ILE A 31 12.792 -0.107 2.859 1.00 0.00 N ATOM 133 CA ILE A 31 12.989 -1.477 3.433 1.00 0.00 C ATOM 134 C ILE A 31 14.174 -2.139 2.723 1.00 0.00 C ATOM 135 O ILE A 31 14.944 -2.893 3.282 1.00 0.00 O ATOM 136 CB ILE A 31 11.687 -2.310 3.232 1.00 0.00 C ATOM 137 CG1 ILE A 31 10.465 -1.487 3.759 1.00 0.00 C ATOM 138 CG2 ILE A 31 11.811 -3.612 4.076 1.00 0.00 C ATOM 139 CD1 ILE A 31 9.152 -2.278 3.582 1.00 0.00 C ATOM 0 H ILE A 31 11.866 0.075 2.472 1.00 0.00 H new ATOM 0 HA ILE A 31 13.200 -1.420 4.501 1.00 0.00 H new ATOM 0 HB ILE A 31 11.547 -2.544 2.177 1.00 0.00 H new ATOM 0 HG12 ILE A 31 10.610 -1.246 4.812 1.00 0.00 H new ATOM 0 HG13 ILE A 31 10.400 -0.541 3.222 1.00 0.00 H new ATOM 0 HG21 ILE A 31 10.910 -4.213 3.952 1.00 0.00 H new ATOM 0 HG22 ILE A 31 12.677 -4.182 3.740 1.00 0.00 H new ATOM 0 HG23 ILE A 31 11.933 -3.354 5.128 1.00 0.00 H new ATOM 0 HD11 ILE A 31 8.317 -1.685 3.956 1.00 0.00 H new ATOM 0 HD12 ILE A 31 8.998 -2.496 2.525 1.00 0.00 H new ATOM 0 HD13 ILE A 31 9.212 -3.212 4.140 1.00 0.00 H new ATOM 151 N GLU A 32 14.303 -1.810 1.472 1.00 0.00 N ATOM 152 CA GLU A 32 15.419 -2.386 0.653 1.00 0.00 C ATOM 153 C GLU A 32 16.739 -1.629 0.893 1.00 0.00 C ATOM 154 O GLU A 32 17.605 -1.599 0.036 1.00 0.00 O ATOM 155 CB GLU A 32 15.040 -2.305 -0.837 1.00 0.00 C ATOM 156 CG GLU A 32 13.883 -3.276 -1.188 1.00 0.00 C ATOM 157 CD GLU A 32 13.487 -3.013 -2.639 1.00 0.00 C ATOM 158 OE1 GLU A 32 14.311 -3.109 -3.530 1.00 0.00 O ATOM 0 H GLU A 32 13.687 -1.167 0.974 1.00 0.00 H new ATOM 0 HA GLU A 32 15.568 -3.424 0.950 1.00 0.00 H new ATOM 0 HB2 GLU A 32 14.746 -1.285 -1.083 1.00 0.00 H new ATOM 0 HB3 GLU A 32 15.911 -2.541 -1.448 1.00 0.00 H new ATOM 0 HG2 GLU A 32 14.199 -4.311 -1.058 1.00 0.00 H new ATOM 0 HG3 GLU A 32 13.034 -3.116 -0.524 1.00 0.00 H new ATOM 165 N ARG A 33 16.848 -1.041 2.055 1.00 0.00 N ATOM 166 CA ARG A 33 18.079 -0.282 2.427 1.00 0.00 C ATOM 167 C ARG A 33 18.852 -1.243 3.330 1.00 0.00 C ATOM 168 O ARG A 33 19.971 -1.622 3.050 1.00 0.00 O ATOM 169 CB ARG A 33 17.683 1.025 3.183 1.00 0.00 C ATOM 170 CG ARG A 33 18.961 1.793 3.610 1.00 0.00 C ATOM 171 CD ARG A 33 18.596 3.136 4.295 1.00 0.00 C ATOM 172 NE ARG A 33 19.897 3.775 4.705 1.00 0.00 N ATOM 173 CZ ARG A 33 20.370 4.892 4.199 1.00 0.00 C ATOM 174 NH1 ARG A 33 19.713 5.532 3.273 1.00 0.00 N ATOM 175 NH2 ARG A 33 21.509 5.333 4.649 1.00 0.00 N ATOM 0 H ARG A 33 16.124 -1.055 2.774 1.00 0.00 H new ATOM 0 HA ARG A 33 18.674 0.030 1.568 1.00 0.00 H new ATOM 0 HB2 ARG A 33 17.067 1.655 2.541 1.00 0.00 H new ATOM 0 HB3 ARG A 33 17.084 0.781 4.060 1.00 0.00 H new ATOM 0 HG2 ARG A 33 19.548 1.179 4.293 1.00 0.00 H new ATOM 0 HG3 ARG A 33 19.585 1.983 2.737 1.00 0.00 H new ATOM 0 HD2 ARG A 33 18.045 3.782 3.612 1.00 0.00 H new ATOM 0 HD3 ARG A 33 17.956 2.968 5.161 1.00 0.00 H new ATOM 0 HE ARG A 33 20.449 3.309 5.425 1.00 0.00 H new ATOM 0 HH11 ARG A 33 18.823 5.167 2.934 1.00 0.00 H new ATOM 0 HH12 ARG A 33 20.089 6.398 2.887 1.00 0.00 H new ATOM 0 HH21 ARG A 33 22.006 4.815 5.373 1.00 0.00 H new ATOM 0 HH22 ARG A 33 21.904 6.197 4.278 1.00 0.00 H new ATOM 189 N GLN A 34 18.191 -1.596 4.399 1.00 0.00 N ATOM 190 CA GLN A 34 18.722 -2.533 5.444 1.00 0.00 C ATOM 191 C GLN A 34 19.684 -3.597 4.870 1.00 0.00 C ATOM 192 O GLN A 34 20.697 -3.915 5.455 1.00 0.00 O ATOM 193 CB GLN A 34 17.490 -3.187 6.135 1.00 0.00 C ATOM 194 CG GLN A 34 17.950 -4.090 7.300 1.00 0.00 C ATOM 195 CD GLN A 34 16.717 -4.526 8.093 1.00 0.00 C ATOM 196 OE1 GLN A 34 15.808 -5.127 7.562 1.00 0.00 O ATOM 197 NE2 GLN A 34 16.630 -4.250 9.359 1.00 0.00 N ATOM 0 H GLN A 34 17.252 -1.255 4.604 1.00 0.00 H new ATOM 0 HA GLN A 34 19.323 -1.976 6.162 1.00 0.00 H new ATOM 0 HB2 GLN A 34 16.819 -2.413 6.508 1.00 0.00 H new ATOM 0 HB3 GLN A 34 16.927 -3.775 5.410 1.00 0.00 H new ATOM 0 HG2 GLN A 34 18.481 -4.961 6.917 1.00 0.00 H new ATOM 0 HG3 GLN A 34 18.644 -3.552 7.945 1.00 0.00 H new ATOM 0 HE21 GLN A 34 17.385 -3.745 9.824 1.00 0.00 H new ATOM 0 HE22 GLN A 34 15.807 -4.538 9.888 1.00 0.00 H new ATOM 206 N ARG A 35 19.342 -4.121 3.724 1.00 0.00 N ATOM 207 CA ARG A 35 20.184 -5.170 3.048 1.00 0.00 C ATOM 208 C ARG A 35 21.575 -4.665 2.592 1.00 0.00 C ATOM 209 O ARG A 35 22.302 -5.351 1.897 1.00 0.00 O ATOM 210 CB ARG A 35 19.391 -5.709 1.814 1.00 0.00 C ATOM 211 CG ARG A 35 18.949 -4.582 0.803 1.00 0.00 C ATOM 212 CD ARG A 35 20.170 -3.789 0.264 1.00 0.00 C ATOM 213 NE ARG A 35 19.746 -2.922 -0.885 1.00 0.00 N ATOM 214 CZ ARG A 35 20.178 -3.062 -2.114 1.00 0.00 C ATOM 215 NH1 ARG A 35 21.010 -4.019 -2.418 1.00 0.00 N ATOM 216 NH2 ARG A 35 19.743 -2.221 -3.006 1.00 0.00 N ATOM 0 H ARG A 35 18.498 -3.865 3.212 1.00 0.00 H new ATOM 0 HA ARG A 35 20.378 -5.953 3.781 1.00 0.00 H new ATOM 0 HB2 ARG A 35 20.008 -6.437 1.286 1.00 0.00 H new ATOM 0 HB3 ARG A 35 18.505 -6.238 2.165 1.00 0.00 H new ATOM 0 HG2 ARG A 35 18.409 -5.031 -0.031 1.00 0.00 H new ATOM 0 HG3 ARG A 35 18.260 -3.898 1.298 1.00 0.00 H new ATOM 0 HD2 ARG A 35 20.595 -3.175 1.058 1.00 0.00 H new ATOM 0 HD3 ARG A 35 20.950 -4.479 -0.058 1.00 0.00 H new ATOM 0 HE ARG A 35 19.078 -2.175 -0.697 1.00 0.00 H new ATOM 0 HH11 ARG A 35 21.329 -4.666 -1.697 1.00 0.00 H new ATOM 0 HH12 ARG A 35 21.341 -4.121 -3.377 1.00 0.00 H new ATOM 0 HH21 ARG A 35 19.089 -1.486 -2.738 1.00 0.00 H new ATOM 0 HH22 ARG A 35 20.056 -2.297 -3.974 1.00 0.00 H new ATOM 230 N TYR A 36 21.909 -3.470 2.992 1.00 0.00 N ATOM 231 CA TYR A 36 23.216 -2.859 2.620 1.00 0.00 C ATOM 232 C TYR A 36 24.261 -3.447 3.567 1.00 0.00 C ATOM 233 O TYR A 36 24.860 -2.775 4.378 1.00 0.00 O ATOM 234 CB TYR A 36 23.077 -1.319 2.773 1.00 0.00 C ATOM 235 CG TYR A 36 24.218 -0.553 2.072 1.00 0.00 C ATOM 236 CD1 TYR A 36 25.476 -0.416 2.634 1.00 0.00 C ATOM 237 CD2 TYR A 36 23.982 0.027 0.839 1.00 0.00 C ATOM 238 CE1 TYR A 36 26.466 0.284 1.975 1.00 0.00 C ATOM 239 CE2 TYR A 36 24.971 0.724 0.185 1.00 0.00 C ATOM 240 CZ TYR A 36 26.215 0.859 0.745 1.00 0.00 C ATOM 241 OH TYR A 36 27.176 1.571 0.063 1.00 0.00 O ATOM 0 H TYR A 36 21.317 -2.878 3.575 1.00 0.00 H new ATOM 0 HA TYR A 36 23.516 -3.067 1.593 1.00 0.00 H new ATOM 0 HB2 TYR A 36 22.121 -1.000 2.358 1.00 0.00 H new ATOM 0 HB3 TYR A 36 23.067 -1.061 3.832 1.00 0.00 H new ATOM 0 HD1 TYR A 36 25.684 -0.861 3.596 1.00 0.00 H new ATOM 0 HD2 TYR A 36 23.008 -0.069 0.383 1.00 0.00 H new ATOM 0 HE1 TYR A 36 27.443 0.383 2.424 1.00 0.00 H new ATOM 0 HE2 TYR A 36 24.766 1.169 -0.778 1.00 0.00 H new ATOM 0 HH TYR A 36 26.804 1.894 -0.784 1.00 0.00 H new