USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 88 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 28 LYS NZ :NH3+ 180:sc= -0.752 (180deg=-0.752) USER MOD Single : A 29 ASN : amide:sc= -0.0181 X(o=-0.018,f=-0.058) 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 69 N LYS A 28 10.327 2.877 -1.960 1.00 0.00 N ATOM 70 CA LYS A 28 11.549 2.006 -1.932 1.00 0.00 C ATOM 71 C LYS A 28 11.600 1.349 -0.537 1.00 0.00 C ATOM 72 O LYS A 28 11.496 0.144 -0.407 1.00 0.00 O ATOM 73 CB LYS A 28 12.812 2.885 -2.171 1.00 0.00 C ATOM 74 CG LYS A 28 14.099 2.006 -2.161 1.00 0.00 C ATOM 75 CD LYS A 28 15.335 2.928 -2.040 1.00 0.00 C ATOM 76 CE LYS A 28 16.627 2.091 -1.954 1.00 0.00 C ATOM 77 NZ LYS A 28 16.407 1.014 -0.938 1.00 0.00 N ATOM 0 HA LYS A 28 11.517 1.243 -2.709 1.00 0.00 H new ATOM 0 HB2 LYS A 28 12.726 3.403 -3.126 1.00 0.00 H new ATOM 0 HB3 LYS A 28 12.881 3.650 -1.398 1.00 0.00 H new ATOM 0 HG2 LYS A 28 14.069 1.304 -1.328 1.00 0.00 H new ATOM 0 HG3 LYS A 28 14.158 1.414 -3.074 1.00 0.00 H new ATOM 0 HD2 LYS A 28 15.384 3.595 -2.900 1.00 0.00 H new ATOM 0 HD3 LYS A 28 15.242 3.556 -1.154 1.00 0.00 H new ATOM 0 HE2 LYS A 28 16.867 1.657 -2.925 1.00 0.00 H new ATOM 0 HE3 LYS A 28 17.471 2.719 -1.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 17.265 0.431 -0.858 1.00 0.00 H new ATOM 89 N ASN A 29 11.766 2.191 0.451 1.00 0.00 N ATOM 90 CA ASN A 29 11.842 1.782 1.893 1.00 0.00 C ATOM 91 C ASN A 29 11.128 0.480 2.216 1.00 0.00 C ATOM 92 O ASN A 29 11.727 -0.456 2.709 1.00 0.00 O ATOM 93 CB ASN A 29 11.253 2.906 2.787 1.00 0.00 C ATOM 94 CG ASN A 29 12.161 4.132 2.731 1.00 0.00 C ATOM 95 OD1 ASN A 29 13.340 4.048 2.994 1.00 0.00 O ATOM 96 ND2 ASN A 29 11.680 5.291 2.400 1.00 0.00 N ATOM 0 H ASN A 29 11.857 3.197 0.311 1.00 0.00 H new ATOM 0 HA ASN A 29 12.900 1.618 2.096 1.00 0.00 H new ATOM 0 HB2 ASN A 29 10.251 3.167 2.447 1.00 0.00 H new ATOM 0 HB3 ASN A 29 11.160 2.556 3.815 1.00 0.00 H new ATOM 0 HD21 ASN A 29 12.292 6.106 2.366 1.00 0.00 H new ATOM 0 HD22 ASN A 29 10.690 5.387 2.174 1.00 0.00 H new ATOM 103 N LEU A 30 9.856 0.512 1.919 1.00 0.00 N ATOM 104 CA LEU A 30 8.918 -0.637 2.134 1.00 0.00 C ATOM 105 C LEU A 30 9.627 -1.989 1.980 1.00 0.00 C ATOM 106 O LEU A 30 9.454 -2.890 2.777 1.00 0.00 O ATOM 107 CB LEU A 30 7.759 -0.503 1.108 1.00 0.00 C ATOM 108 CG LEU A 30 6.410 -1.003 1.697 1.00 0.00 C ATOM 109 CD1 LEU A 30 5.292 -0.700 0.692 1.00 0.00 C ATOM 110 CD2 LEU A 30 6.412 -2.524 1.968 1.00 0.00 C ATOM 0 H LEU A 30 9.404 1.332 1.514 1.00 0.00 H new ATOM 0 HA LEU A 30 8.533 -0.605 3.153 1.00 0.00 H new ATOM 0 HB2 LEU A 30 7.660 0.539 0.805 1.00 0.00 H new ATOM 0 HB3 LEU A 30 7.999 -1.074 0.211 1.00 0.00 H new ATOM 0 HG LEU A 30 6.255 -0.489 2.646 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.339 -1.046 1.093 1.00 0.00 H new ATOM 0 HD12 LEU A 30 5.243 0.374 0.515 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.498 -1.213 -0.247 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.447 -2.822 2.379 1.00 0.00 H new ATOM 0 HD22 LEU A 30 6.590 -3.059 1.036 1.00 0.00 H new ATOM 0 HD23 LEU A 30 7.200 -2.765 2.681 1.00 0.00 H new ATOM 122 N ILE A 31 10.424 -2.059 0.948 1.00 0.00 N ATOM 123 CA ILE A 31 11.172 -3.315 0.663 1.00 0.00 C ATOM 124 C ILE A 31 12.599 -3.222 1.169 1.00 0.00 C ATOM 125 O ILE A 31 13.114 -4.142 1.775 1.00 0.00 O ATOM 126 CB ILE A 31 11.183 -3.598 -0.882 1.00 0.00 C ATOM 127 CG1 ILE A 31 9.761 -3.389 -1.503 1.00 0.00 C ATOM 128 CG2 ILE A 31 11.596 -5.078 -1.117 1.00 0.00 C ATOM 129 CD1 ILE A 31 9.586 -1.944 -2.033 1.00 0.00 C ATOM 0 H ILE A 31 10.589 -1.298 0.289 1.00 0.00 H new ATOM 0 HA ILE A 31 10.669 -4.132 1.180 1.00 0.00 H new ATOM 0 HB ILE A 31 11.884 -2.909 -1.352 1.00 0.00 H new ATOM 0 HG12 ILE A 31 9.609 -4.098 -2.317 1.00 0.00 H new ATOM 0 HG13 ILE A 31 8.999 -3.598 -0.752 1.00 0.00 H new ATOM 0 HG21 ILE A 31 11.607 -5.287 -2.187 1.00 0.00 H new ATOM 0 HG22 ILE A 31 12.590 -5.248 -0.703 1.00 0.00 H new ATOM 0 HG23 ILE A 31 10.881 -5.738 -0.626 1.00 0.00 H new ATOM 0 HD11 ILE A 31 8.589 -1.831 -2.458 1.00 0.00 H new ATOM 0 HD12 ILE A 31 9.713 -1.238 -1.213 1.00 0.00 H new ATOM 0 HD13 ILE A 31 10.333 -1.746 -2.802 1.00 0.00 H new ATOM 141 N GLU A 32 13.197 -2.101 0.905 1.00 0.00 N ATOM 142 CA GLU A 32 14.619 -1.859 1.339 1.00 0.00 C ATOM 143 C GLU A 32 14.835 -2.137 2.833 1.00 0.00 C ATOM 144 O GLU A 32 15.951 -2.382 3.247 1.00 0.00 O ATOM 145 CB GLU A 32 15.011 -0.397 1.033 1.00 0.00 C ATOM 146 CG GLU A 32 16.588 -0.224 1.082 1.00 0.00 C ATOM 147 CD GLU A 32 16.999 0.995 0.232 1.00 0.00 C ATOM 148 OE1 GLU A 32 17.799 1.817 0.641 1.00 0.00 O ATOM 0 H GLU A 32 12.767 -1.325 0.402 1.00 0.00 H new ATOM 0 HA GLU A 32 15.249 -2.552 0.781 1.00 0.00 H new ATOM 0 HB2 GLU A 32 14.638 -0.112 0.049 1.00 0.00 H new ATOM 0 HB3 GLU A 32 14.543 0.271 1.757 1.00 0.00 H new ATOM 0 HG2 GLU A 32 16.918 -0.090 2.112 1.00 0.00 H new ATOM 0 HG3 GLU A 32 17.075 -1.124 0.706 1.00 0.00 H new ATOM 155 N ARG A 33 13.767 -2.061 3.580 1.00 0.00 N ATOM 156 CA ARG A 33 13.809 -2.309 5.058 1.00 0.00 C ATOM 157 C ARG A 33 13.297 -3.725 5.384 1.00 0.00 C ATOM 158 O ARG A 33 13.472 -4.200 6.490 1.00 0.00 O ATOM 159 CB ARG A 33 12.929 -1.217 5.727 1.00 0.00 C ATOM 160 CG ARG A 33 13.222 -1.073 7.248 1.00 0.00 C ATOM 161 CD ARG A 33 12.178 -0.102 7.865 1.00 0.00 C ATOM 162 NE ARG A 33 12.613 0.238 9.269 1.00 0.00 N ATOM 163 CZ ARG A 33 12.664 1.457 9.749 1.00 0.00 C ATOM 164 NH1 ARG A 33 12.307 2.470 9.011 1.00 0.00 N ATOM 165 NH2 ARG A 33 13.073 1.620 10.978 1.00 0.00 N ATOM 0 H ARG A 33 12.840 -1.831 3.221 1.00 0.00 H new ATOM 0 HA ARG A 33 14.830 -2.253 5.437 1.00 0.00 H new ATOM 0 HB2 ARG A 33 13.103 -0.261 5.234 1.00 0.00 H new ATOM 0 HB3 ARG A 33 11.877 -1.463 5.584 1.00 0.00 H new ATOM 0 HG2 ARG A 33 13.169 -2.046 7.737 1.00 0.00 H new ATOM 0 HG3 ARG A 33 14.231 -0.692 7.404 1.00 0.00 H new ATOM 0 HD2 ARG A 33 12.100 0.803 7.263 1.00 0.00 H new ATOM 0 HD3 ARG A 33 11.191 -0.564 7.876 1.00 0.00 H new ATOM 0 HE ARG A 33 12.885 -0.529 9.884 1.00 0.00 H new ATOM 0 HH11 ARG A 33 11.986 2.317 8.055 1.00 0.00 H new ATOM 0 HH12 ARG A 33 12.349 3.416 9.389 1.00 0.00 H new ATOM 0 HH21 ARG A 33 13.342 0.811 11.537 1.00 0.00 H new ATOM 0 HH22 ARG A 33 13.123 2.557 11.379 1.00 0.00 H new ATOM 179 N GLN A 34 12.681 -4.354 4.419 1.00 0.00 N ATOM 180 CA GLN A 34 12.134 -5.737 4.598 1.00 0.00 C ATOM 181 C GLN A 34 13.197 -6.774 4.187 1.00 0.00 C ATOM 182 O GLN A 34 13.500 -7.706 4.908 1.00 0.00 O ATOM 183 CB GLN A 34 10.846 -5.867 3.719 1.00 0.00 C ATOM 184 CG GLN A 34 10.209 -7.283 3.869 1.00 0.00 C ATOM 185 CD GLN A 34 8.878 -7.373 3.094 1.00 0.00 C ATOM 186 OE1 GLN A 34 8.806 -7.062 1.924 1.00 0.00 O ATOM 187 NE2 GLN A 34 7.799 -7.792 3.690 1.00 0.00 N ATOM 0 H GLN A 34 12.529 -3.960 3.491 1.00 0.00 H new ATOM 0 HA GLN A 34 11.879 -5.921 5.642 1.00 0.00 H new ATOM 0 HB2 GLN A 34 10.123 -5.106 4.012 1.00 0.00 H new ATOM 0 HB3 GLN A 34 11.095 -5.685 2.674 1.00 0.00 H new ATOM 0 HG2 GLN A 34 10.902 -8.039 3.499 1.00 0.00 H new ATOM 0 HG3 GLN A 34 10.036 -7.498 4.923 1.00 0.00 H new ATOM 0 HE21 GLN A 34 7.831 -8.060 4.674 1.00 0.00 H new ATOM 0 HE22 GLN A 34 6.922 -7.852 3.173 1.00 0.00 H new ATOM 196 N ARG A 35 13.756 -6.559 3.023 1.00 0.00 N ATOM 197 CA ARG A 35 14.803 -7.482 2.473 1.00 0.00 C ATOM 198 C ARG A 35 16.193 -6.965 2.831 1.00 0.00 C ATOM 199 O ARG A 35 17.098 -6.874 2.025 1.00 0.00 O ATOM 200 CB ARG A 35 14.598 -7.543 0.957 1.00 0.00 C ATOM 201 CG ARG A 35 15.302 -8.792 0.333 1.00 0.00 C ATOM 202 CD ARG A 35 15.050 -8.842 -1.199 1.00 0.00 C ATOM 203 NE ARG A 35 15.997 -7.890 -1.889 1.00 0.00 N ATOM 204 CZ ARG A 35 16.623 -8.176 -3.006 1.00 0.00 C ATOM 205 NH1 ARG A 35 16.434 -9.323 -3.601 1.00 0.00 N ATOM 206 NH2 ARG A 35 17.436 -7.294 -3.517 1.00 0.00 N ATOM 0 H ARG A 35 13.529 -5.770 2.418 1.00 0.00 H new ATOM 0 HA ARG A 35 14.716 -8.482 2.898 1.00 0.00 H new ATOM 0 HB2 ARG A 35 13.532 -7.576 0.734 1.00 0.00 H new ATOM 0 HB3 ARG A 35 14.991 -6.636 0.499 1.00 0.00 H new ATOM 0 HG2 ARG A 35 16.373 -8.751 0.531 1.00 0.00 H new ATOM 0 HG3 ARG A 35 14.925 -9.702 0.800 1.00 0.00 H new ATOM 0 HD2 ARG A 35 15.199 -9.856 -1.571 1.00 0.00 H new ATOM 0 HD3 ARG A 35 14.018 -8.570 -1.419 1.00 0.00 H new ATOM 0 HE ARG A 35 16.159 -6.977 -1.465 1.00 0.00 H new ATOM 0 HH11 ARG A 35 15.794 -10.007 -3.198 1.00 0.00 H new ATOM 0 HH12 ARG A 35 16.926 -9.534 -4.469 1.00 0.00 H new ATOM 0 HH21 ARG A 35 17.577 -6.399 -3.049 1.00 0.00 H new ATOM 0 HH22 ARG A 35 17.931 -7.499 -4.385 1.00 0.00 H new ATOM 220 N TYR A 36 16.268 -6.640 4.085 1.00 0.00 N ATOM 221 CA TYR A 36 17.534 -6.115 4.685 1.00 0.00 C ATOM 222 C TYR A 36 18.102 -7.201 5.611 1.00 0.00 C ATOM 223 O TYR A 36 19.270 -7.523 5.595 1.00 0.00 O ATOM 224 CB TYR A 36 17.201 -4.830 5.470 1.00 0.00 C ATOM 225 CG TYR A 36 18.490 -4.125 5.924 1.00 0.00 C ATOM 226 CD1 TYR A 36 19.284 -4.637 6.935 1.00 0.00 C ATOM 227 CD2 TYR A 36 18.875 -2.949 5.313 1.00 0.00 C ATOM 228 CE1 TYR A 36 20.435 -3.984 7.322 1.00 0.00 C ATOM 229 CE2 TYR A 36 20.026 -2.298 5.701 1.00 0.00 C ATOM 230 CZ TYR A 36 20.812 -2.808 6.704 1.00 0.00 C ATOM 231 OH TYR A 36 21.959 -2.137 7.071 1.00 0.00 O ATOM 0 H TYR A 36 15.490 -6.715 4.741 1.00 0.00 H new ATOM 0 HA TYR A 36 18.276 -5.874 3.923 1.00 0.00 H new ATOM 0 HB2 TYR A 36 16.613 -4.158 4.845 1.00 0.00 H new ATOM 0 HB3 TYR A 36 16.589 -5.076 6.338 1.00 0.00 H new ATOM 0 HD1 TYR A 36 19.000 -5.556 7.425 1.00 0.00 H new ATOM 0 HD2 TYR A 36 18.268 -2.534 4.522 1.00 0.00 H new ATOM 0 HE1 TYR A 36 21.045 -4.395 8.113 1.00 0.00 H new ATOM 0 HE2 TYR A 36 20.312 -1.379 5.212 1.00 0.00 H new ATOM 0 HH TYR A 36 22.057 -1.331 6.522 1.00 0.00 H new