USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 75 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 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= -0.109 (180deg=-0.109) USER MOD Single : A 29 ASN : amide:sc= 0.385 K(o=0.38,f=-5.7!) USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=-0.012) USER MOD ----------------------------------------------------------------- ATOM 58 N TYR A 27 8.325 -1.207 -0.256 1.00 0.00 N ATOM 59 CA TYR A 27 8.332 0.106 -0.982 1.00 0.00 C ATOM 60 C TYR A 27 9.237 1.098 -0.240 1.00 0.00 C ATOM 61 O TYR A 27 10.259 1.532 -0.742 1.00 0.00 O ATOM 62 CB TYR A 27 6.858 0.593 -1.062 1.00 0.00 C ATOM 63 CG TYR A 27 6.718 1.685 -2.134 1.00 0.00 C ATOM 64 CD1 TYR A 27 6.929 1.382 -3.470 1.00 0.00 C ATOM 65 CD2 TYR A 27 6.377 2.978 -1.792 1.00 0.00 C ATOM 66 CE1 TYR A 27 6.800 2.356 -4.441 1.00 0.00 C ATOM 67 CE2 TYR A 27 6.249 3.948 -2.764 1.00 0.00 C ATOM 68 CZ TYR A 27 6.459 3.643 -4.092 1.00 0.00 C ATOM 69 OH TYR A 27 6.332 4.610 -5.065 1.00 0.00 O ATOM 0 HA TYR A 27 8.732 0.013 -1.992 1.00 0.00 H new ATOM 0 HB2 TYR A 27 6.203 -0.245 -1.298 1.00 0.00 H new ATOM 0 HB3 TYR A 27 6.542 0.981 -0.094 1.00 0.00 H new ATOM 0 HD1 TYR A 27 7.197 0.375 -3.754 1.00 0.00 H new ATOM 0 HD2 TYR A 27 6.209 3.232 -0.756 1.00 0.00 H new ATOM 0 HE1 TYR A 27 6.967 2.107 -5.478 1.00 0.00 H new ATOM 0 HE2 TYR A 27 5.982 4.956 -2.482 1.00 0.00 H new ATOM 0 HH TYR A 27 6.086 5.462 -4.649 1.00 0.00 H new ATOM 79 N LYS A 28 8.842 1.434 0.956 1.00 0.00 N ATOM 80 CA LYS A 28 9.640 2.392 1.780 1.00 0.00 C ATOM 81 C LYS A 28 11.087 1.876 1.884 1.00 0.00 C ATOM 82 O LYS A 28 12.054 2.571 1.638 1.00 0.00 O ATOM 83 CB LYS A 28 9.014 2.491 3.193 1.00 0.00 C ATOM 84 CG LYS A 28 9.693 3.629 3.979 1.00 0.00 C ATOM 85 CD LYS A 28 9.138 4.988 3.503 1.00 0.00 C ATOM 86 CE LYS A 28 10.088 6.095 3.947 1.00 0.00 C ATOM 87 NZ LYS A 28 11.327 5.945 3.128 1.00 0.00 N ATOM 0 H LYS A 28 7.995 1.085 1.404 1.00 0.00 H new ATOM 0 HA LYS A 28 9.638 3.379 1.316 1.00 0.00 H new ATOM 0 HB2 LYS A 28 7.943 2.677 3.115 1.00 0.00 H new ATOM 0 HB3 LYS A 28 9.135 1.546 3.723 1.00 0.00 H new ATOM 0 HG2 LYS A 28 9.513 3.505 5.047 1.00 0.00 H new ATOM 0 HG3 LYS A 28 10.772 3.593 3.831 1.00 0.00 H new ATOM 0 HD2 LYS A 28 9.035 4.993 2.418 1.00 0.00 H new ATOM 0 HD3 LYS A 28 8.144 5.155 3.919 1.00 0.00 H new ATOM 0 HE2 LYS A 28 9.639 7.076 3.794 1.00 0.00 H new ATOM 0 HE3 LYS A 28 10.313 6.010 5.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 12.011 6.682 3.395 1.00 0.00 H new ATOM 99 N ASN A 29 11.173 0.626 2.242 1.00 0.00 N ATOM 100 CA ASN A 29 12.495 -0.049 2.404 1.00 0.00 C ATOM 101 C ASN A 29 13.230 -0.285 1.103 1.00 0.00 C ATOM 102 O ASN A 29 14.280 -0.889 1.094 1.00 0.00 O ATOM 103 CB ASN A 29 12.280 -1.400 3.132 1.00 0.00 C ATOM 104 CG ASN A 29 11.256 -2.238 2.363 1.00 0.00 C ATOM 105 OD1 ASN A 29 10.185 -1.759 2.047 1.00 0.00 O ATOM 106 ND2 ASN A 29 11.502 -3.472 2.035 1.00 0.00 N ATOM 0 H ASN A 29 10.368 0.030 2.433 1.00 0.00 H new ATOM 0 HA ASN A 29 13.124 0.624 2.987 1.00 0.00 H new ATOM 0 HB2 ASN A 29 13.224 -1.939 3.207 1.00 0.00 H new ATOM 0 HB3 ASN A 29 11.932 -1.225 4.150 1.00 0.00 H new ATOM 0 HD21 ASN A 29 10.804 -4.013 1.525 1.00 0.00 H new ATOM 0 HD22 ASN A 29 12.393 -3.899 2.288 1.00 0.00 H new ATOM 113 N LEU A 30 12.635 0.184 0.050 1.00 0.00 N ATOM 114 CA LEU A 30 13.219 0.063 -1.309 1.00 0.00 C ATOM 115 C LEU A 30 13.768 1.485 -1.526 1.00 0.00 C ATOM 116 O LEU A 30 14.948 1.732 -1.671 1.00 0.00 O ATOM 117 CB LEU A 30 12.085 -0.339 -2.326 1.00 0.00 C ATOM 118 CG LEU A 30 12.259 0.385 -3.684 1.00 0.00 C ATOM 119 CD1 LEU A 30 13.591 -0.002 -4.353 1.00 0.00 C ATOM 120 CD2 LEU A 30 11.114 0.031 -4.635 1.00 0.00 C ATOM 0 H LEU A 30 11.735 0.664 0.076 1.00 0.00 H new ATOM 0 HA LEU A 30 13.988 -0.699 -1.440 1.00 0.00 H new ATOM 0 HB2 LEU A 30 12.101 -1.418 -2.483 1.00 0.00 H new ATOM 0 HB3 LEU A 30 11.111 -0.093 -1.903 1.00 0.00 H new ATOM 0 HG LEU A 30 12.254 1.456 -3.482 1.00 0.00 H new ATOM 0 HD11 LEU A 30 13.686 0.521 -5.304 1.00 0.00 H new ATOM 0 HD12 LEU A 30 14.420 0.276 -3.702 1.00 0.00 H new ATOM 0 HD13 LEU A 30 13.612 -1.078 -4.527 1.00 0.00 H new ATOM 0 HD21 LEU A 30 11.255 0.550 -5.583 1.00 0.00 H new ATOM 0 HD22 LEU A 30 11.104 -1.045 -4.808 1.00 0.00 H new ATOM 0 HD23 LEU A 30 10.166 0.336 -4.192 1.00 0.00 H new ATOM 132 N LEU A 31 12.841 2.403 -1.537 1.00 0.00 N ATOM 133 CA LEU A 31 13.161 3.849 -1.735 1.00 0.00 C ATOM 134 C LEU A 31 14.306 4.249 -0.791 1.00 0.00 C ATOM 135 O LEU A 31 15.251 4.928 -1.144 1.00 0.00 O ATOM 136 CB LEU A 31 11.858 4.641 -1.456 1.00 0.00 C ATOM 137 CG LEU A 31 11.873 5.979 -2.228 1.00 0.00 C ATOM 138 CD1 LEU A 31 10.443 6.560 -2.261 1.00 0.00 C ATOM 139 CD2 LEU A 31 12.786 7.029 -1.536 1.00 0.00 C ATOM 0 H LEU A 31 11.848 2.207 -1.414 1.00 0.00 H new ATOM 0 HA LEU A 31 13.500 4.064 -2.748 1.00 0.00 H new ATOM 0 HB2 LEU A 31 10.993 4.049 -1.755 1.00 0.00 H new ATOM 0 HB3 LEU A 31 11.760 4.830 -0.387 1.00 0.00 H new ATOM 0 HG LEU A 31 12.251 5.777 -3.230 1.00 0.00 H new ATOM 0 HD11 LEU A 31 10.447 7.505 -2.805 1.00 0.00 H new ATOM 0 HD12 LEU A 31 9.776 5.857 -2.760 1.00 0.00 H new ATOM 0 HD13 LEU A 31 10.095 6.729 -1.242 1.00 0.00 H new ATOM 0 HD21 LEU A 31 12.771 7.957 -2.108 1.00 0.00 H new ATOM 0 HD22 LEU A 31 12.422 7.219 -0.526 1.00 0.00 H new ATOM 0 HD23 LEU A 31 13.806 6.649 -1.488 1.00 0.00 H new ATOM 151 N GLU A 32 14.167 3.776 0.413 1.00 0.00 N ATOM 152 CA GLU A 32 15.177 4.059 1.481 1.00 0.00 C ATOM 153 C GLU A 32 16.122 2.876 1.663 1.00 0.00 C ATOM 154 O GLU A 32 16.562 2.585 2.757 1.00 0.00 O ATOM 155 CB GLU A 32 14.411 4.358 2.784 1.00 0.00 C ATOM 156 CG GLU A 32 13.623 5.669 2.588 1.00 0.00 C ATOM 157 CD GLU A 32 12.524 5.802 3.642 1.00 0.00 C ATOM 158 OE1 GLU A 32 12.782 5.779 4.832 1.00 0.00 O ATOM 0 H GLU A 32 13.384 3.195 0.713 1.00 0.00 H new ATOM 0 HA GLU A 32 15.791 4.915 1.201 1.00 0.00 H new ATOM 0 HB2 GLU A 32 13.733 3.539 3.023 1.00 0.00 H new ATOM 0 HB3 GLU A 32 15.104 4.452 3.620 1.00 0.00 H new ATOM 0 HG2 GLU A 32 14.301 6.520 2.653 1.00 0.00 H new ATOM 0 HG3 GLU A 32 13.182 5.689 1.591 1.00 0.00 H new ATOM 165 N ARG A 33 16.403 2.226 0.565 1.00 0.00 N ATOM 166 CA ARG A 33 17.328 1.055 0.613 1.00 0.00 C ATOM 167 C ARG A 33 18.652 1.631 0.128 1.00 0.00 C ATOM 168 O ARG A 33 19.672 1.435 0.757 1.00 0.00 O ATOM 169 CB ARG A 33 16.765 -0.089 -0.322 1.00 0.00 C ATOM 170 CG ARG A 33 17.056 -0.052 -1.856 1.00 0.00 C ATOM 171 CD ARG A 33 18.428 -0.715 -2.154 1.00 0.00 C ATOM 172 NE ARG A 33 18.653 -0.744 -3.644 1.00 0.00 N ATOM 173 CZ ARG A 33 18.029 -1.590 -4.429 1.00 0.00 C ATOM 174 NH1 ARG A 33 17.156 -2.405 -3.908 1.00 0.00 N ATOM 175 NH2 ARG A 33 18.293 -1.578 -5.708 1.00 0.00 N ATOM 0 H ARG A 33 16.035 2.453 -0.359 1.00 0.00 H new ATOM 0 HA ARG A 33 17.439 0.597 1.596 1.00 0.00 H new ATOM 0 HB2 ARG A 33 17.146 -1.037 0.058 1.00 0.00 H new ATOM 0 HB3 ARG A 33 15.682 -0.108 -0.197 1.00 0.00 H new ATOM 0 HG2 ARG A 33 16.266 -0.573 -2.397 1.00 0.00 H new ATOM 0 HG3 ARG A 33 17.057 0.979 -2.209 1.00 0.00 H new ATOM 0 HD2 ARG A 33 19.228 -0.159 -1.664 1.00 0.00 H new ATOM 0 HD3 ARG A 33 18.451 -1.728 -1.751 1.00 0.00 H new ATOM 0 HE ARG A 33 19.312 -0.084 -4.056 1.00 0.00 H new ATOM 0 HH11 ARG A 33 16.968 -2.378 -2.906 1.00 0.00 H new ATOM 0 HH12 ARG A 33 16.661 -3.070 -4.502 1.00 0.00 H new ATOM 0 HH21 ARG A 33 18.975 -0.918 -6.082 1.00 0.00 H new ATOM 0 HH22 ARG A 33 17.817 -2.229 -6.333 1.00 0.00 H new ATOM 189 N GLN A 34 18.556 2.330 -0.980 1.00 0.00 N ATOM 190 CA GLN A 34 19.710 3.007 -1.668 1.00 0.00 C ATOM 191 C GLN A 34 20.882 3.229 -0.711 1.00 0.00 C ATOM 192 O GLN A 34 21.957 2.687 -0.858 1.00 0.00 O ATOM 193 CB GLN A 34 19.184 4.356 -2.238 1.00 0.00 C ATOM 194 CG GLN A 34 20.314 5.173 -2.915 1.00 0.00 C ATOM 195 CD GLN A 34 19.730 6.520 -3.345 1.00 0.00 C ATOM 196 OE1 GLN A 34 19.295 7.303 -2.528 1.00 0.00 O ATOM 197 NE2 GLN A 34 19.694 6.834 -4.604 1.00 0.00 N ATOM 0 H GLN A 34 17.669 2.466 -1.464 1.00 0.00 H new ATOM 0 HA GLN A 34 20.090 2.377 -2.472 1.00 0.00 H new ATOM 0 HB2 GLN A 34 18.392 4.161 -2.962 1.00 0.00 H new ATOM 0 HB3 GLN A 34 18.742 4.944 -1.433 1.00 0.00 H new ATOM 0 HG2 GLN A 34 21.144 5.321 -2.224 1.00 0.00 H new ATOM 0 HG3 GLN A 34 20.709 4.636 -3.777 1.00 0.00 H new ATOM 0 HE21 GLN A 34 20.057 6.185 -5.302 1.00 0.00 H new ATOM 0 HE22 GLN A 34 19.303 7.730 -4.895 1.00 0.00 H new