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 HZ3 : 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 (180deg=0) USER MOD Single : A 29 ASN : amide:sc= -0.452 X(o=-0.45,f=-0.77) USER MOD Single : A 34 GLN : amide:sc= -0.859 K(o=-0.86,f=0) USER MOD ----------------------------------------------------------------- ATOM 58 N TYR A 27 7.748 -1.800 0.030 1.00 0.00 N ATOM 59 CA TYR A 27 7.799 -0.828 -1.098 1.00 0.00 C ATOM 60 C TYR A 27 8.520 0.436 -0.634 1.00 0.00 C ATOM 61 O TYR A 27 9.570 0.780 -1.137 1.00 0.00 O ATOM 62 CB TYR A 27 6.336 -0.522 -1.554 1.00 0.00 C ATOM 63 CG TYR A 27 5.488 0.316 -0.568 1.00 0.00 C ATOM 64 CD1 TYR A 27 5.071 -0.181 0.655 1.00 0.00 C ATOM 65 CD2 TYR A 27 5.130 1.608 -0.907 1.00 0.00 C ATOM 66 CE1 TYR A 27 4.319 0.593 1.514 1.00 0.00 C ATOM 67 CE2 TYR A 27 4.377 2.380 -0.046 1.00 0.00 C ATOM 68 CZ TYR A 27 3.967 1.879 1.168 1.00 0.00 C ATOM 69 OH TYR A 27 3.215 2.665 2.014 1.00 0.00 O ATOM 0 HA TYR A 27 8.348 -1.237 -1.946 1.00 0.00 H new ATOM 0 HB2 TYR A 27 6.375 0.003 -2.508 1.00 0.00 H new ATOM 0 HB3 TYR A 27 5.825 -1.468 -1.731 1.00 0.00 H new ATOM 0 HD1 TYR A 27 5.338 -1.188 0.940 1.00 0.00 H new ATOM 0 HD2 TYR A 27 5.443 2.017 -1.856 1.00 0.00 H new ATOM 0 HE1 TYR A 27 4.004 0.188 2.464 1.00 0.00 H new ATOM 0 HE2 TYR A 27 4.107 3.387 -0.328 1.00 0.00 H new ATOM 0 HH TYR A 27 3.067 3.541 1.601 1.00 0.00 H new ATOM 79 N LYS A 28 7.950 1.110 0.324 1.00 0.00 N ATOM 80 CA LYS A 28 8.583 2.356 0.848 1.00 0.00 C ATOM 81 C LYS A 28 10.058 2.062 1.147 1.00 0.00 C ATOM 82 O LYS A 28 10.939 2.830 0.817 1.00 0.00 O ATOM 83 CB LYS A 28 7.807 2.810 2.141 1.00 0.00 C ATOM 84 CG LYS A 28 8.405 4.136 2.725 1.00 0.00 C ATOM 85 CD LYS A 28 9.635 3.843 3.622 1.00 0.00 C ATOM 86 CE LYS A 28 10.488 5.110 3.788 1.00 0.00 C ATOM 87 NZ LYS A 28 11.830 4.626 4.250 1.00 0.00 N ATOM 0 H LYS A 28 7.070 0.852 0.770 1.00 0.00 H new ATOM 0 HA LYS A 28 8.534 3.165 0.119 1.00 0.00 H new ATOM 0 HB2 LYS A 28 6.753 2.957 1.903 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.857 2.023 2.894 1.00 0.00 H new ATOM 0 HG2 LYS A 28 8.695 4.799 1.909 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.644 4.658 3.305 1.00 0.00 H new ATOM 0 HD2 LYS A 28 9.305 3.488 4.598 1.00 0.00 H new ATOM 0 HD3 LYS A 28 10.235 3.048 3.180 1.00 0.00 H new ATOM 0 HE2 LYS A 28 10.569 5.656 2.848 1.00 0.00 H new ATOM 0 HE3 LYS A 28 10.044 5.791 4.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 12.465 5.439 4.384 1.00 0.00 H new ATOM 99 N ASN A 29 10.309 0.923 1.745 1.00 0.00 N ATOM 100 CA ASN A 29 11.731 0.572 2.087 1.00 0.00 C ATOM 101 C ASN A 29 12.732 0.420 0.921 1.00 0.00 C ATOM 102 O ASN A 29 13.814 -0.107 1.084 1.00 0.00 O ATOM 103 CB ASN A 29 11.756 -0.738 2.925 1.00 0.00 C ATOM 104 CG ASN A 29 13.097 -0.737 3.691 1.00 0.00 C ATOM 105 OD1 ASN A 29 13.378 0.169 4.448 1.00 0.00 O ATOM 106 ND2 ASN A 29 13.965 -1.693 3.550 1.00 0.00 N ATOM 0 H ASN A 29 9.609 0.230 2.009 1.00 0.00 H new ATOM 0 HA ASN A 29 12.079 1.447 2.636 1.00 0.00 H new ATOM 0 HB2 ASN A 29 10.914 -0.774 3.616 1.00 0.00 H new ATOM 0 HB3 ASN A 29 11.677 -1.613 2.280 1.00 0.00 H new ATOM 0 HD21 ASN A 29 14.844 -1.664 4.066 1.00 0.00 H new ATOM 0 HD22 ASN A 29 13.767 -2.473 2.923 1.00 0.00 H new ATOM 113 N LEU A 30 12.350 0.889 -0.227 1.00 0.00 N ATOM 114 CA LEU A 30 13.222 0.833 -1.452 1.00 0.00 C ATOM 115 C LEU A 30 13.793 2.231 -1.442 1.00 0.00 C ATOM 116 O LEU A 30 14.944 2.459 -1.753 1.00 0.00 O ATOM 117 CB LEU A 30 12.373 0.606 -2.690 1.00 0.00 C ATOM 118 CG LEU A 30 11.657 -0.726 -2.502 1.00 0.00 C ATOM 119 CD1 LEU A 30 10.594 -0.863 -3.606 1.00 0.00 C ATOM 120 CD2 LEU A 30 12.649 -1.907 -2.615 1.00 0.00 C ATOM 0 H LEU A 30 11.441 1.325 -0.383 1.00 0.00 H new ATOM 0 HA LEU A 30 13.966 0.037 -1.457 1.00 0.00 H new ATOM 0 HB2 LEU A 30 11.654 1.415 -2.818 1.00 0.00 H new ATOM 0 HB3 LEU A 30 12.994 0.587 -3.585 1.00 0.00 H new ATOM 0 HG LEU A 30 11.202 -0.749 -1.512 1.00 0.00 H new ATOM 0 HD11 LEU A 30 10.069 -1.811 -3.490 1.00 0.00 H new ATOM 0 HD12 LEU A 30 9.881 -0.042 -3.529 1.00 0.00 H new ATOM 0 HD13 LEU A 30 11.078 -0.833 -4.582 1.00 0.00 H new ATOM 0 HD21 LEU A 30 12.114 -2.846 -2.477 1.00 0.00 H new ATOM 0 HD22 LEU A 30 13.116 -1.897 -3.600 1.00 0.00 H new ATOM 0 HD23 LEU A 30 13.417 -1.811 -1.848 1.00 0.00 H new ATOM 132 N LEU A 31 12.952 3.154 -1.061 1.00 0.00 N ATOM 133 CA LEU A 31 13.385 4.568 -0.988 1.00 0.00 C ATOM 134 C LEU A 31 14.481 4.535 0.099 1.00 0.00 C ATOM 135 O LEU A 31 15.349 5.381 0.153 1.00 0.00 O ATOM 136 CB LEU A 31 12.169 5.420 -0.577 1.00 0.00 C ATOM 137 CG LEU A 31 11.004 5.226 -1.598 1.00 0.00 C ATOM 138 CD1 LEU A 31 9.776 6.026 -1.107 1.00 0.00 C ATOM 139 CD2 LEU A 31 11.420 5.768 -2.982 1.00 0.00 C ATOM 0 H LEU A 31 11.982 2.983 -0.797 1.00 0.00 H new ATOM 0 HA LEU A 31 13.760 4.995 -1.918 1.00 0.00 H new ATOM 0 HB2 LEU A 31 11.838 5.136 0.422 1.00 0.00 H new ATOM 0 HB3 LEU A 31 12.451 6.472 -0.532 1.00 0.00 H new ATOM 0 HG LEU A 31 10.768 4.165 -1.678 1.00 0.00 H new ATOM 0 HD11 LEU A 31 8.954 5.899 -1.811 1.00 0.00 H new ATOM 0 HD12 LEU A 31 9.473 5.661 -0.126 1.00 0.00 H new ATOM 0 HD13 LEU A 31 10.034 7.083 -1.037 1.00 0.00 H new ATOM 0 HD21 LEU A 31 10.602 5.629 -3.688 1.00 0.00 H new ATOM 0 HD22 LEU A 31 11.653 6.830 -2.902 1.00 0.00 H new ATOM 0 HD23 LEU A 31 12.299 5.229 -3.335 1.00 0.00 H new ATOM 151 N GLU A 32 14.409 3.526 0.944 1.00 0.00 N ATOM 152 CA GLU A 32 15.427 3.395 2.038 1.00 0.00 C ATOM 153 C GLU A 32 16.501 2.349 1.672 1.00 0.00 C ATOM 154 O GLU A 32 17.062 1.715 2.544 1.00 0.00 O ATOM 155 CB GLU A 32 14.717 2.982 3.380 1.00 0.00 C ATOM 156 CG GLU A 32 14.186 4.225 4.167 1.00 0.00 C ATOM 157 CD GLU A 32 12.917 4.789 3.530 1.00 0.00 C ATOM 158 OE1 GLU A 32 12.951 5.337 2.446 1.00 0.00 O ATOM 0 H GLU A 32 13.697 2.796 0.922 1.00 0.00 H new ATOM 0 HA GLU A 32 15.918 4.360 2.166 1.00 0.00 H new ATOM 0 HB2 GLU A 32 13.887 2.311 3.160 1.00 0.00 H new ATOM 0 HB3 GLU A 32 15.417 2.429 4.006 1.00 0.00 H new ATOM 0 HG2 GLU A 32 13.982 3.943 5.200 1.00 0.00 H new ATOM 0 HG3 GLU A 32 14.955 4.997 4.193 1.00 0.00 H new ATOM 165 N ARG A 33 16.765 2.196 0.399 1.00 0.00 N ATOM 166 CA ARG A 33 17.801 1.198 -0.034 1.00 0.00 C ATOM 167 C ARG A 33 19.161 1.825 -0.379 1.00 0.00 C ATOM 168 O ARG A 33 20.139 1.511 0.269 1.00 0.00 O ATOM 169 CB ARG A 33 17.262 0.415 -1.267 1.00 0.00 C ATOM 170 CG ARG A 33 16.414 -0.800 -0.842 1.00 0.00 C ATOM 171 CD ARG A 33 17.318 -1.889 -0.215 1.00 0.00 C ATOM 172 NE ARG A 33 16.597 -3.199 -0.354 1.00 0.00 N ATOM 173 CZ ARG A 33 16.277 -4.002 0.631 1.00 0.00 C ATOM 174 NH1 ARG A 33 16.568 -3.704 1.867 1.00 0.00 N ATOM 175 NH2 ARG A 33 15.659 -5.108 0.331 1.00 0.00 N ATOM 0 H ARG A 33 16.315 2.712 -0.357 1.00 0.00 H new ATOM 0 HA ARG A 33 17.977 0.535 0.813 1.00 0.00 H new ATOM 0 HB2 ARG A 33 16.661 1.080 -1.886 1.00 0.00 H new ATOM 0 HB3 ARG A 33 18.099 0.079 -1.879 1.00 0.00 H new ATOM 0 HG2 ARG A 33 15.655 -0.490 -0.124 1.00 0.00 H new ATOM 0 HG3 ARG A 33 15.889 -1.206 -1.706 1.00 0.00 H new ATOM 0 HD2 ARG A 33 18.283 -1.926 -0.720 1.00 0.00 H new ATOM 0 HD3 ARG A 33 17.516 -1.668 0.834 1.00 0.00 H new ATOM 0 HE ARG A 33 16.334 -3.489 -1.296 1.00 0.00 H new ATOM 0 HH11 ARG A 33 17.053 -2.833 2.081 1.00 0.00 H new ATOM 0 HH12 ARG A 33 16.310 -4.342 2.620 1.00 0.00 H new ATOM 0 HH21 ARG A 33 15.441 -5.323 -0.642 1.00 0.00 H new ATOM 0 HH22 ARG A 33 15.393 -5.760 1.069 1.00 0.00 H new ATOM 189 N GLN A 34 19.176 2.687 -1.368 1.00 0.00 N ATOM 190 CA GLN A 34 20.423 3.382 -1.839 1.00 0.00 C ATOM 191 C GLN A 34 21.585 3.403 -0.853 1.00 0.00 C ATOM 192 O GLN A 34 22.684 2.988 -1.165 1.00 0.00 O ATOM 193 CB GLN A 34 20.114 4.852 -2.212 1.00 0.00 C ATOM 194 CG GLN A 34 19.310 4.937 -3.530 1.00 0.00 C ATOM 195 CD GLN A 34 19.314 6.377 -4.073 1.00 0.00 C ATOM 196 OE1 GLN A 34 18.779 6.649 -5.126 1.00 0.00 O ATOM 197 NE2 GLN A 34 19.888 7.350 -3.429 1.00 0.00 N ATOM 0 H GLN A 34 18.340 2.949 -1.891 1.00 0.00 H new ATOM 0 HA GLN A 34 20.740 2.786 -2.695 1.00 0.00 H new ATOM 0 HB2 GLN A 34 19.549 5.323 -1.407 1.00 0.00 H new ATOM 0 HB3 GLN A 34 21.046 5.408 -2.315 1.00 0.00 H new ATOM 0 HG2 GLN A 34 19.741 4.262 -4.270 1.00 0.00 H new ATOM 0 HG3 GLN A 34 18.285 4.610 -3.359 1.00 0.00 H new ATOM 0 HE21 GLN A 34 20.351 7.169 -2.538 1.00 0.00 H new ATOM 0 HE22 GLN A 34 19.875 8.294 -3.814 1.00 0.00 H new