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 HZ3 : A 28 LYS NZ : A 32 GLU CD :(NH2R) USER MOD Single : A 26 HIS : no HD1:sc= -0.0915 X(o=-0.091,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= -0.538 (180deg=-0.538) USER MOD Single : A 29 ASN : amide:sc= 0.652 K(o=0.65,f=-4.3!) USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=-0.07) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N ALA A 24 2.468 1.805 -0.708 1.00 0.00 N ATOM 8 CA ALA A 24 3.802 1.368 -0.176 1.00 0.00 C ATOM 9 C ALA A 24 4.851 1.352 -1.294 1.00 0.00 C ATOM 10 O ALA A 24 5.590 0.400 -1.466 1.00 0.00 O ATOM 11 CB ALA A 24 3.650 -0.038 0.425 1.00 0.00 C ATOM 0 HA ALA A 24 4.137 2.069 0.589 1.00 0.00 H new ATOM 0 HB1 ALA A 24 4.611 -0.372 0.817 1.00 0.00 H new ATOM 0 HB2 ALA A 24 2.918 -0.011 1.232 1.00 0.00 H new ATOM 0 HB3 ALA A 24 3.313 -0.729 -0.347 1.00 0.00 H new ATOM 17 N ARG A 25 4.889 2.433 -2.027 1.00 0.00 N ATOM 18 CA ARG A 25 5.870 2.542 -3.154 1.00 0.00 C ATOM 19 C ARG A 25 7.045 3.386 -2.674 1.00 0.00 C ATOM 20 O ARG A 25 8.170 2.924 -2.647 1.00 0.00 O ATOM 21 CB ARG A 25 5.162 3.196 -4.383 1.00 0.00 C ATOM 22 CG ARG A 25 6.215 3.445 -5.505 1.00 0.00 C ATOM 23 CD ARG A 25 5.546 3.887 -6.816 1.00 0.00 C ATOM 24 NE ARG A 25 5.046 2.657 -7.532 1.00 0.00 N ATOM 25 CZ ARG A 25 5.537 2.232 -8.677 1.00 0.00 C ATOM 26 NH1 ARG A 25 6.532 2.869 -9.230 1.00 0.00 N ATOM 27 NH2 ARG A 25 5.017 1.170 -9.228 1.00 0.00 N ATOM 0 H ARG A 25 4.286 3.245 -1.897 1.00 0.00 H new ATOM 0 HA ARG A 25 6.237 1.562 -3.459 1.00 0.00 H new ATOM 0 HB2 ARG A 25 4.368 2.545 -4.750 1.00 0.00 H new ATOM 0 HB3 ARG A 25 4.694 4.136 -4.091 1.00 0.00 H new ATOM 0 HG2 ARG A 25 6.921 4.209 -5.180 1.00 0.00 H new ATOM 0 HG3 ARG A 25 6.788 2.534 -5.677 1.00 0.00 H new ATOM 0 HD2 ARG A 25 4.720 4.568 -6.610 1.00 0.00 H new ATOM 0 HD3 ARG A 25 6.257 4.428 -7.441 1.00 0.00 H new ATOM 0 HE ARG A 25 4.286 2.126 -7.106 1.00 0.00 H new ATOM 0 HH11 ARG A 25 6.926 3.693 -8.775 1.00 0.00 H new ATOM 0 HH12 ARG A 25 6.916 2.544 -10.117 1.00 0.00 H new ATOM 0 HH21 ARG A 25 4.244 0.685 -8.772 1.00 0.00 H new ATOM 0 HH22 ARG A 25 5.383 0.825 -10.115 1.00 0.00 H new ATOM 41 N HIS A 26 6.776 4.600 -2.277 1.00 0.00 N ATOM 42 CA HIS A 26 7.880 5.498 -1.789 1.00 0.00 C ATOM 43 C HIS A 26 8.436 5.042 -0.430 1.00 0.00 C ATOM 44 O HIS A 26 9.102 5.784 0.261 1.00 0.00 O ATOM 45 CB HIS A 26 7.309 6.940 -1.697 1.00 0.00 C ATOM 46 CG HIS A 26 6.818 7.430 -3.074 1.00 0.00 C ATOM 47 ND1 HIS A 26 6.013 8.446 -3.203 1.00 0.00 N ATOM 48 CD2 HIS A 26 7.125 6.916 -4.314 1.00 0.00 C ATOM 49 CE1 HIS A 26 5.869 8.503 -4.501 1.00 0.00 C ATOM 50 NE2 HIS A 26 6.506 7.617 -5.224 1.00 0.00 N ATOM 0 H HIS A 26 5.844 5.015 -2.267 1.00 0.00 H new ATOM 0 HA HIS A 26 8.716 5.459 -2.488 1.00 0.00 H new ATOM 0 HB2 HIS A 26 6.485 6.964 -0.984 1.00 0.00 H new ATOM 0 HB3 HIS A 26 8.077 7.615 -1.319 1.00 0.00 H new ATOM 0 HD2 HIS A 26 7.772 6.072 -4.502 1.00 0.00 H new ATOM 0 HE1 HIS A 26 5.246 9.255 -4.961 1.00 0.00 H new ATOM 0 HE2 HIS A 26 6.516 7.504 -6.238 1.00 0.00 H new ATOM 58 N TYR A 27 8.136 3.817 -0.087 1.00 0.00 N ATOM 59 CA TYR A 27 8.600 3.205 1.190 1.00 0.00 C ATOM 60 C TYR A 27 9.347 1.916 0.871 1.00 0.00 C ATOM 61 O TYR A 27 9.780 1.199 1.752 1.00 0.00 O ATOM 62 CB TYR A 27 7.377 2.912 2.094 1.00 0.00 C ATOM 63 CG TYR A 27 7.290 3.961 3.214 1.00 0.00 C ATOM 64 CD1 TYR A 27 7.237 5.311 2.928 1.00 0.00 C ATOM 65 CD2 TYR A 27 7.265 3.558 4.536 1.00 0.00 C ATOM 66 CE1 TYR A 27 7.162 6.238 3.945 1.00 0.00 C ATOM 67 CE2 TYR A 27 7.190 4.489 5.551 1.00 0.00 C ATOM 68 CZ TYR A 27 7.140 5.831 5.258 1.00 0.00 C ATOM 69 OH TYR A 27 7.070 6.764 6.266 1.00 0.00 O ATOM 0 H TYR A 27 7.568 3.195 -0.662 1.00 0.00 H new ATOM 0 HA TYR A 27 9.267 3.887 1.717 1.00 0.00 H new ATOM 0 HB2 TYR A 27 6.463 2.925 1.500 1.00 0.00 H new ATOM 0 HB3 TYR A 27 7.463 1.914 2.524 1.00 0.00 H new ATOM 0 HD1 TYR A 27 7.254 5.643 1.900 1.00 0.00 H new ATOM 0 HD2 TYR A 27 7.305 2.506 4.776 1.00 0.00 H new ATOM 0 HE1 TYR A 27 7.120 7.291 3.709 1.00 0.00 H new ATOM 0 HE2 TYR A 27 7.170 4.162 6.580 1.00 0.00 H new ATOM 0 HH TYR A 27 7.062 6.308 7.134 1.00 0.00 H new ATOM 79 N LYS A 28 9.486 1.676 -0.403 1.00 0.00 N ATOM 80 CA LYS A 28 10.198 0.442 -0.850 1.00 0.00 C ATOM 81 C LYS A 28 11.649 0.690 -0.438 1.00 0.00 C ATOM 82 O LYS A 28 12.156 0.061 0.467 1.00 0.00 O ATOM 83 CB LYS A 28 10.064 0.287 -2.392 1.00 0.00 C ATOM 84 CG LYS A 28 10.825 -0.989 -2.824 1.00 0.00 C ATOM 85 CD LYS A 28 11.090 -0.961 -4.338 1.00 0.00 C ATOM 86 CE LYS A 28 12.052 -2.114 -4.703 1.00 0.00 C ATOM 87 NZ LYS A 28 13.188 -2.070 -3.715 1.00 0.00 N ATOM 0 H LYS A 28 9.140 2.276 -1.152 1.00 0.00 H new ATOM 0 HA LYS A 28 9.800 -0.474 -0.415 1.00 0.00 H new ATOM 0 HB2 LYS A 28 9.014 0.216 -2.676 1.00 0.00 H new ATOM 0 HB3 LYS A 28 10.473 1.162 -2.898 1.00 0.00 H new ATOM 0 HG2 LYS A 28 11.769 -1.059 -2.283 1.00 0.00 H new ATOM 0 HG3 LYS A 28 10.243 -1.874 -2.565 1.00 0.00 H new ATOM 0 HD2 LYS A 28 10.153 -1.065 -4.886 1.00 0.00 H new ATOM 0 HD3 LYS A 28 11.524 -0.004 -4.626 1.00 0.00 H new ATOM 0 HE2 LYS A 28 11.538 -3.074 -4.657 1.00 0.00 H new ATOM 0 HE3 LYS A 28 12.422 -1.999 -5.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 13.862 -2.834 -3.926 1.00 0.00 H new ATOM 99 N ASN A 29 12.272 1.609 -1.121 1.00 0.00 N ATOM 100 CA ASN A 29 13.696 2.002 -0.864 1.00 0.00 C ATOM 101 C ASN A 29 14.105 1.826 0.600 1.00 0.00 C ATOM 102 O ASN A 29 15.083 1.185 0.911 1.00 0.00 O ATOM 103 CB ASN A 29 13.875 3.469 -1.278 1.00 0.00 C ATOM 104 CG ASN A 29 13.614 3.581 -2.773 1.00 0.00 C ATOM 105 OD1 ASN A 29 12.520 3.309 -3.220 1.00 0.00 O ATOM 106 ND2 ASN A 29 14.561 3.964 -3.578 1.00 0.00 N ATOM 0 H ASN A 29 11.835 2.129 -1.882 1.00 0.00 H new ATOM 0 HA ASN A 29 14.339 1.345 -1.450 1.00 0.00 H new ATOM 0 HB2 ASN A 29 13.186 4.106 -0.724 1.00 0.00 H new ATOM 0 HB3 ASN A 29 14.883 3.809 -1.042 1.00 0.00 H new ATOM 0 HD21 ASN A 29 14.382 4.034 -4.580 1.00 0.00 H new ATOM 0 HD22 ASN A 29 15.483 4.194 -3.208 1.00 0.00 H new ATOM 113 N LEU A 30 13.310 2.414 1.452 1.00 0.00 N ATOM 114 CA LEU A 30 13.550 2.356 2.928 1.00 0.00 C ATOM 115 C LEU A 30 13.661 0.909 3.420 1.00 0.00 C ATOM 116 O LEU A 30 14.612 0.538 4.083 1.00 0.00 O ATOM 117 CB LEU A 30 12.383 3.082 3.650 1.00 0.00 C ATOM 118 CG LEU A 30 12.466 4.638 3.490 1.00 0.00 C ATOM 119 CD1 LEU A 30 12.373 5.108 2.016 1.00 0.00 C ATOM 120 CD2 LEU A 30 11.316 5.288 4.284 1.00 0.00 C ATOM 0 H LEU A 30 12.483 2.946 1.182 1.00 0.00 H new ATOM 0 HA LEU A 30 14.496 2.849 3.153 1.00 0.00 H new ATOM 0 HB2 LEU A 30 11.433 2.727 3.250 1.00 0.00 H new ATOM 0 HB3 LEU A 30 12.398 2.826 4.709 1.00 0.00 H new ATOM 0 HG LEU A 30 13.442 4.943 3.869 1.00 0.00 H new ATOM 0 HD11 LEU A 30 12.437 6.195 1.976 1.00 0.00 H new ATOM 0 HD12 LEU A 30 13.193 4.675 1.444 1.00 0.00 H new ATOM 0 HD13 LEU A 30 11.423 4.785 1.590 1.00 0.00 H new ATOM 0 HD21 LEU A 30 11.367 6.372 4.177 1.00 0.00 H new ATOM 0 HD22 LEU A 30 10.361 4.930 3.900 1.00 0.00 H new ATOM 0 HD23 LEU A 30 11.406 5.022 5.337 1.00 0.00 H new ATOM 132 N ILE A 31 12.677 0.135 3.054 1.00 0.00 N ATOM 133 CA ILE A 31 12.620 -1.309 3.451 1.00 0.00 C ATOM 134 C ILE A 31 13.528 -2.116 2.509 1.00 0.00 C ATOM 135 O ILE A 31 13.829 -3.275 2.735 1.00 0.00 O ATOM 136 CB ILE A 31 11.130 -1.760 3.345 1.00 0.00 C ATOM 137 CG1 ILE A 31 10.189 -0.859 4.208 1.00 0.00 C ATOM 138 CG2 ILE A 31 10.943 -3.237 3.755 1.00 0.00 C ATOM 139 CD1 ILE A 31 10.545 -0.907 5.713 1.00 0.00 C ATOM 0 H ILE A 31 11.891 0.446 2.484 1.00 0.00 H new ATOM 0 HA ILE A 31 12.972 -1.470 4.470 1.00 0.00 H new ATOM 0 HB ILE A 31 10.856 -1.652 2.296 1.00 0.00 H new ATOM 0 HG12 ILE A 31 10.252 0.170 3.855 1.00 0.00 H new ATOM 0 HG13 ILE A 31 9.157 -1.180 4.071 1.00 0.00 H new ATOM 0 HG21 ILE A 31 9.891 -3.509 3.666 1.00 0.00 H new ATOM 0 HG22 ILE A 31 11.539 -3.874 3.102 1.00 0.00 H new ATOM 0 HG23 ILE A 31 11.267 -3.372 4.787 1.00 0.00 H new ATOM 0 HD11 ILE A 31 9.862 -0.264 6.269 1.00 0.00 H new ATOM 0 HD12 ILE A 31 10.456 -1.931 6.075 1.00 0.00 H new ATOM 0 HD13 ILE A 31 11.568 -0.559 5.856 1.00 0.00 H new ATOM 151 N GLU A 32 13.962 -1.467 1.464 1.00 0.00 N ATOM 152 CA GLU A 32 14.849 -2.131 0.464 1.00 0.00 C ATOM 153 C GLU A 32 16.267 -1.558 0.550 1.00 0.00 C ATOM 154 O GLU A 32 17.087 -1.835 -0.299 1.00 0.00 O ATOM 155 CB GLU A 32 14.177 -1.902 -0.912 1.00 0.00 C ATOM 156 CG GLU A 32 14.708 -2.859 -2.023 1.00 0.00 C ATOM 157 CD GLU A 32 13.530 -3.105 -2.982 1.00 0.00 C ATOM 158 OE1 GLU A 32 12.980 -4.190 -3.016 1.00 0.00 O ATOM 0 H GLU A 32 13.738 -0.494 1.257 1.00 0.00 H new ATOM 0 HA GLU A 32 14.962 -3.200 0.644 1.00 0.00 H new ATOM 0 HB2 GLU A 32 13.100 -2.037 -0.810 1.00 0.00 H new ATOM 0 HB3 GLU A 32 14.341 -0.870 -1.222 1.00 0.00 H new ATOM 0 HG2 GLU A 32 15.551 -2.413 -2.550 1.00 0.00 H new ATOM 0 HG3 GLU A 32 15.061 -3.796 -1.593 1.00 0.00 H new ATOM 165 N ARG A 33 16.495 -0.778 1.577 1.00 0.00 N ATOM 166 CA ARG A 33 17.830 -0.142 1.826 1.00 0.00 C ATOM 167 C ARG A 33 18.514 -0.971 2.898 1.00 0.00 C ATOM 168 O ARG A 33 19.683 -1.283 2.802 1.00 0.00 O ATOM 169 CB ARG A 33 17.626 1.340 2.284 1.00 0.00 C ATOM 170 CG ARG A 33 18.903 1.919 2.972 1.00 0.00 C ATOM 171 CD ARG A 33 18.928 3.460 2.849 1.00 0.00 C ATOM 172 NE ARG A 33 19.667 3.764 1.577 1.00 0.00 N ATOM 173 CZ ARG A 33 20.490 4.775 1.441 1.00 0.00 C ATOM 174 NH1 ARG A 33 20.664 5.623 2.418 1.00 0.00 N ATOM 175 NH2 ARG A 33 21.110 4.906 0.304 1.00 0.00 N ATOM 0 H ARG A 33 15.789 -0.548 2.276 1.00 0.00 H new ATOM 0 HA ARG A 33 18.445 -0.117 0.927 1.00 0.00 H new ATOM 0 HB2 ARG A 33 17.369 1.954 1.421 1.00 0.00 H new ATOM 0 HB3 ARG A 33 16.785 1.394 2.976 1.00 0.00 H new ATOM 0 HG2 ARG A 33 18.920 1.631 4.023 1.00 0.00 H new ATOM 0 HG3 ARG A 33 19.796 1.496 2.511 1.00 0.00 H new ATOM 0 HD2 ARG A 33 17.917 3.865 2.818 1.00 0.00 H new ATOM 0 HD3 ARG A 33 19.426 3.911 3.707 1.00 0.00 H new ATOM 0 HE ARG A 33 19.520 3.150 0.776 1.00 0.00 H new ATOM 0 HH11 ARG A 33 20.158 5.501 3.295 1.00 0.00 H new ATOM 0 HH12 ARG A 33 21.306 6.407 2.304 1.00 0.00 H new ATOM 0 HH21 ARG A 33 20.948 4.234 -0.446 1.00 0.00 H new ATOM 0 HH22 ARG A 33 21.758 5.681 0.163 1.00 0.00 H new ATOM 189 N GLN A 34 17.757 -1.290 3.908 1.00 0.00 N ATOM 190 CA GLN A 34 18.290 -2.119 5.042 1.00 0.00 C ATOM 191 C GLN A 34 19.216 -3.239 4.508 1.00 0.00 C ATOM 192 O GLN A 34 20.277 -3.523 5.026 1.00 0.00 O ATOM 193 CB GLN A 34 17.080 -2.721 5.830 1.00 0.00 C ATOM 194 CG GLN A 34 16.043 -3.399 4.886 1.00 0.00 C ATOM 195 CD GLN A 34 14.951 -4.083 5.709 1.00 0.00 C ATOM 196 OE1 GLN A 34 14.026 -3.457 6.173 1.00 0.00 O ATOM 197 NE2 GLN A 34 14.997 -5.361 5.939 1.00 0.00 N ATOM 0 H GLN A 34 16.780 -1.013 4.004 1.00 0.00 H new ATOM 0 HA GLN A 34 18.884 -1.495 5.710 1.00 0.00 H new ATOM 0 HB2 GLN A 34 17.446 -3.452 6.551 1.00 0.00 H new ATOM 0 HB3 GLN A 34 16.589 -1.931 6.399 1.00 0.00 H new ATOM 0 HG2 GLN A 34 15.599 -2.654 4.226 1.00 0.00 H new ATOM 0 HG3 GLN A 34 16.542 -4.130 4.250 1.00 0.00 H new ATOM 0 HE21 GLN A 34 15.763 -5.920 5.563 1.00 0.00 H new ATOM 0 HE22 GLN A 34 14.267 -5.806 6.496 1.00 0.00 H new ATOM 206 N ARG A 35 18.759 -3.844 3.444 1.00 0.00 N ATOM 207 CA ARG A 35 19.492 -4.954 2.774 1.00 0.00 C ATOM 208 C ARG A 35 20.415 -4.383 1.686 1.00 0.00 C ATOM 209 O ARG A 35 20.399 -4.822 0.553 1.00 0.00 O ATOM 210 CB ARG A 35 18.452 -5.934 2.158 1.00 0.00 C ATOM 211 CG ARG A 35 17.618 -6.592 3.287 1.00 0.00 C ATOM 212 CD ARG A 35 16.362 -7.279 2.699 1.00 0.00 C ATOM 213 NE ARG A 35 16.770 -8.606 2.109 1.00 0.00 N ATOM 214 CZ ARG A 35 16.122 -9.721 2.339 1.00 0.00 C ATOM 215 NH1 ARG A 35 15.048 -9.710 3.080 1.00 0.00 N ATOM 216 NH2 ARG A 35 16.572 -10.819 1.802 1.00 0.00 N ATOM 0 H ARG A 35 17.874 -3.603 2.997 1.00 0.00 H new ATOM 0 HA ARG A 35 20.109 -5.491 3.495 1.00 0.00 H new ATOM 0 HB2 ARG A 35 17.795 -5.398 1.473 1.00 0.00 H new ATOM 0 HB3 ARG A 35 18.962 -6.701 1.576 1.00 0.00 H new ATOM 0 HG2 ARG A 35 18.226 -7.325 3.818 1.00 0.00 H new ATOM 0 HG3 ARG A 35 17.320 -5.837 4.015 1.00 0.00 H new ATOM 0 HD2 ARG A 35 15.612 -7.425 3.476 1.00 0.00 H new ATOM 0 HD3 ARG A 35 15.909 -6.648 1.934 1.00 0.00 H new ATOM 0 HE ARG A 35 17.589 -8.637 1.502 1.00 0.00 H new ATOM 0 HH11 ARG A 35 14.713 -8.833 3.480 1.00 0.00 H new ATOM 0 HH12 ARG A 35 14.543 -10.578 3.259 1.00 0.00 H new ATOM 0 HH21 ARG A 35 17.409 -10.796 1.219 1.00 0.00 H new ATOM 0 HH22 ARG A 35 16.087 -11.702 1.964 1.00 0.00 H new ATOM 230 N TYR A 36 21.189 -3.409 2.074 1.00 0.00 N ATOM 231 CA TYR A 36 22.146 -2.756 1.132 1.00 0.00 C ATOM 232 C TYR A 36 23.575 -2.834 1.678 1.00 0.00 C ATOM 233 O TYR A 36 24.508 -3.181 0.986 1.00 0.00 O ATOM 234 CB TYR A 36 21.734 -1.285 0.938 1.00 0.00 C ATOM 235 CG TYR A 36 22.537 -0.621 -0.186 1.00 0.00 C ATOM 236 CD1 TYR A 36 22.371 -1.041 -1.492 1.00 0.00 C ATOM 237 CD2 TYR A 36 23.424 0.404 0.082 1.00 0.00 C ATOM 238 CE1 TYR A 36 23.079 -0.445 -2.513 1.00 0.00 C ATOM 239 CE2 TYR A 36 24.131 0.998 -0.942 1.00 0.00 C ATOM 240 CZ TYR A 36 23.962 0.578 -2.241 1.00 0.00 C ATOM 241 OH TYR A 36 24.670 1.183 -3.254 1.00 0.00 O ATOM 0 H TYR A 36 21.200 -3.030 3.021 1.00 0.00 H new ATOM 0 HA TYR A 36 22.119 -3.275 0.174 1.00 0.00 H new ATOM 0 HB2 TYR A 36 20.670 -1.231 0.707 1.00 0.00 H new ATOM 0 HB3 TYR A 36 21.886 -0.738 1.868 1.00 0.00 H new ATOM 0 HD1 TYR A 36 21.681 -1.842 -1.714 1.00 0.00 H new ATOM 0 HD2 TYR A 36 23.564 0.741 1.098 1.00 0.00 H new ATOM 0 HE1 TYR A 36 22.942 -0.781 -3.530 1.00 0.00 H new ATOM 0 HE2 TYR A 36 24.822 1.798 -0.723 1.00 0.00 H new ATOM 0 HH TYR A 36 25.243 1.884 -2.879 1.00 0.00 H new