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= -0.5 (180deg=-0.5) USER MOD Single : A 29 ASN : amide:sc= -1.82 K(o=-1.8,f=-8.3!) USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=-0.012) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 69 N LYS A 28 11.109 3.394 -1.815 1.00 0.00 N ATOM 70 CA LYS A 28 11.397 1.923 -1.825 1.00 0.00 C ATOM 71 C LYS A 28 11.457 1.254 -0.442 1.00 0.00 C ATOM 72 O LYS A 28 11.232 0.063 -0.335 1.00 0.00 O ATOM 73 CB LYS A 28 12.726 1.711 -2.582 1.00 0.00 C ATOM 74 CG LYS A 28 13.898 2.446 -1.901 1.00 0.00 C ATOM 75 CD LYS A 28 15.165 2.260 -2.766 1.00 0.00 C ATOM 76 CE LYS A 28 16.397 2.389 -1.873 1.00 0.00 C ATOM 77 NZ LYS A 28 16.293 1.263 -0.910 1.00 0.00 N ATOM 0 HA LYS A 28 10.556 1.437 -2.319 1.00 0.00 H new ATOM 0 HB2 LYS A 28 12.948 0.645 -2.635 1.00 0.00 H new ATOM 0 HB3 LYS A 28 12.621 2.066 -3.607 1.00 0.00 H new ATOM 0 HG2 LYS A 28 13.667 3.506 -1.791 1.00 0.00 H new ATOM 0 HG3 LYS A 28 14.062 2.050 -0.899 1.00 0.00 H new ATOM 0 HD2 LYS A 28 15.151 1.283 -3.250 1.00 0.00 H new ATOM 0 HD3 LYS A 28 15.194 3.008 -3.558 1.00 0.00 H new ATOM 0 HE2 LYS A 28 17.316 2.326 -2.456 1.00 0.00 H new ATOM 0 HE3 LYS A 28 16.412 3.349 -1.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 17.106 1.285 -0.262 1.00 0.00 H new ATOM 89 N ASN A 29 11.785 2.054 0.542 1.00 0.00 N ATOM 90 CA ASN A 29 11.904 1.631 1.974 1.00 0.00 C ATOM 91 C ASN A 29 11.162 0.339 2.283 1.00 0.00 C ATOM 92 O ASN A 29 11.776 -0.635 2.650 1.00 0.00 O ATOM 93 CB ASN A 29 11.373 2.768 2.889 1.00 0.00 C ATOM 94 CG ASN A 29 11.905 2.562 4.317 1.00 0.00 C ATOM 95 OD1 ASN A 29 11.809 1.505 4.900 1.00 0.00 O ATOM 96 ND2 ASN A 29 12.483 3.545 4.939 1.00 0.00 N ATOM 0 H ASN A 29 11.987 3.044 0.400 1.00 0.00 H new ATOM 0 HA ASN A 29 12.960 1.439 2.164 1.00 0.00 H new ATOM 0 HB2 ASN A 29 11.692 3.737 2.506 1.00 0.00 H new ATOM 0 HB3 ASN A 29 10.283 2.769 2.891 1.00 0.00 H new ATOM 0 HD21 ASN A 29 12.837 3.411 5.886 1.00 0.00 H new ATOM 0 HD22 ASN A 29 12.582 4.451 4.480 1.00 0.00 H new ATOM 103 N LEU A 30 9.872 0.373 2.121 1.00 0.00 N ATOM 104 CA LEU A 30 9.001 -0.827 2.384 1.00 0.00 C ATOM 105 C LEU A 30 9.680 -2.176 2.069 1.00 0.00 C ATOM 106 O LEU A 30 9.587 -3.136 2.808 1.00 0.00 O ATOM 107 CB LEU A 30 7.702 -0.747 1.545 1.00 0.00 C ATOM 108 CG LEU A 30 6.750 0.388 2.025 1.00 0.00 C ATOM 109 CD1 LEU A 30 7.086 1.759 1.382 1.00 0.00 C ATOM 110 CD2 LEU A 30 5.306 -0.006 1.665 1.00 0.00 C ATOM 0 H LEU A 30 9.362 1.200 1.809 1.00 0.00 H new ATOM 0 HA LEU A 30 8.792 -0.797 3.453 1.00 0.00 H new ATOM 0 HB2 LEU A 30 7.959 -0.583 0.499 1.00 0.00 H new ATOM 0 HB3 LEU A 30 7.179 -1.702 1.599 1.00 0.00 H new ATOM 0 HG LEU A 30 6.874 0.502 3.102 1.00 0.00 H new ATOM 0 HD11 LEU A 30 6.392 2.514 1.751 1.00 0.00 H new ATOM 0 HD12 LEU A 30 8.105 2.044 1.644 1.00 0.00 H new ATOM 0 HD13 LEU A 30 6.998 1.684 0.298 1.00 0.00 H new ATOM 0 HD21 LEU A 30 4.623 0.777 1.993 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.222 -0.132 0.586 1.00 0.00 H new ATOM 0 HD23 LEU A 30 5.050 -0.942 2.161 1.00 0.00 H new ATOM 122 N ILE A 31 10.361 -2.172 0.957 1.00 0.00 N ATOM 123 CA ILE A 31 11.085 -3.391 0.476 1.00 0.00 C ATOM 124 C ILE A 31 12.523 -3.302 0.969 1.00 0.00 C ATOM 125 O ILE A 31 13.083 -4.204 1.563 1.00 0.00 O ATOM 126 CB ILE A 31 11.039 -3.423 -1.075 1.00 0.00 C ATOM 127 CG1 ILE A 31 9.553 -3.405 -1.552 1.00 0.00 C ATOM 128 CG2 ILE A 31 11.731 -4.719 -1.564 1.00 0.00 C ATOM 129 CD1 ILE A 31 9.480 -3.273 -3.092 1.00 0.00 C ATOM 0 H ILE A 31 10.450 -1.360 0.346 1.00 0.00 H new ATOM 0 HA ILE A 31 10.624 -4.303 0.855 1.00 0.00 H new ATOM 0 HB ILE A 31 11.553 -2.553 -1.484 1.00 0.00 H new ATOM 0 HG12 ILE A 31 9.052 -4.320 -1.235 1.00 0.00 H new ATOM 0 HG13 ILE A 31 9.025 -2.574 -1.084 1.00 0.00 H new ATOM 0 HG21 ILE A 31 11.707 -4.756 -2.653 1.00 0.00 H new ATOM 0 HG22 ILE A 31 12.766 -4.729 -1.224 1.00 0.00 H new ATOM 0 HG23 ILE A 31 11.208 -5.586 -1.160 1.00 0.00 H new ATOM 0 HD11 ILE A 31 8.437 -3.262 -3.407 1.00 0.00 H new ATOM 0 HD12 ILE A 31 9.962 -2.346 -3.401 1.00 0.00 H new ATOM 0 HD13 ILE A 31 9.990 -4.118 -3.554 1.00 0.00 H new ATOM 141 N GLU A 32 13.067 -2.158 0.693 1.00 0.00 N ATOM 142 CA GLU A 32 14.482 -1.836 1.082 1.00 0.00 C ATOM 143 C GLU A 32 14.737 -2.012 2.579 1.00 0.00 C ATOM 144 O GLU A 32 15.872 -2.008 3.013 1.00 0.00 O ATOM 145 CB GLU A 32 14.752 -0.414 0.681 1.00 0.00 C ATOM 146 CG GLU A 32 16.193 0.078 1.084 1.00 0.00 C ATOM 147 CD GLU A 32 16.341 1.418 0.386 1.00 0.00 C ATOM 148 OE1 GLU A 32 16.472 2.466 0.990 1.00 0.00 O ATOM 0 H GLU A 32 12.586 -1.405 0.201 1.00 0.00 H new ATOM 0 HA GLU A 32 15.151 -2.530 0.573 1.00 0.00 H new ATOM 0 HB2 GLU A 32 14.630 -0.317 -0.398 1.00 0.00 H new ATOM 0 HB3 GLU A 32 14.010 0.235 1.145 1.00 0.00 H new ATOM 0 HG2 GLU A 32 16.291 0.180 2.165 1.00 0.00 H new ATOM 0 HG3 GLU A 32 16.959 -0.626 0.759 1.00 0.00 H new ATOM 155 N ARG A 33 13.668 -2.137 3.301 1.00 0.00 N ATOM 156 CA ARG A 33 13.725 -2.323 4.778 1.00 0.00 C ATOM 157 C ARG A 33 13.523 -3.818 4.969 1.00 0.00 C ATOM 158 O ARG A 33 14.372 -4.497 5.512 1.00 0.00 O ATOM 159 CB ARG A 33 12.576 -1.537 5.463 1.00 0.00 C ATOM 160 CG ARG A 33 12.879 -1.267 6.964 1.00 0.00 C ATOM 161 CD ARG A 33 13.771 -0.004 7.083 1.00 0.00 C ATOM 162 NE ARG A 33 14.136 0.214 8.534 1.00 0.00 N ATOM 163 CZ ARG A 33 15.294 0.699 8.912 1.00 0.00 C ATOM 164 NH1 ARG A 33 16.173 1.049 8.015 1.00 0.00 N ATOM 165 NH2 ARG A 33 15.528 0.830 10.187 1.00 0.00 N ATOM 0 H ARG A 33 12.722 -2.118 2.919 1.00 0.00 H new ATOM 0 HA ARG A 33 14.658 -1.963 5.212 1.00 0.00 H new ATOM 0 HB2 ARG A 33 12.425 -0.589 4.946 1.00 0.00 H new ATOM 0 HB3 ARG A 33 11.647 -2.100 5.375 1.00 0.00 H new ATOM 0 HG2 ARG A 33 11.950 -1.124 7.515 1.00 0.00 H new ATOM 0 HG3 ARG A 33 13.383 -2.126 7.406 1.00 0.00 H new ATOM 0 HD2 ARG A 33 14.673 -0.124 6.483 1.00 0.00 H new ATOM 0 HD3 ARG A 33 13.243 0.867 6.694 1.00 0.00 H new ATOM 0 HE ARG A 33 13.451 -0.027 9.250 1.00 0.00 H new ATOM 0 HH11 ARG A 33 15.959 0.945 7.023 1.00 0.00 H new ATOM 0 HH12 ARG A 33 17.075 1.427 8.305 1.00 0.00 H new ATOM 0 HH21 ARG A 33 14.818 0.558 10.866 1.00 0.00 H new ATOM 0 HH22 ARG A 33 16.421 1.205 10.506 1.00 0.00 H new ATOM 179 N GLN A 34 12.387 -4.262 4.508 1.00 0.00 N ATOM 180 CA GLN A 34 11.969 -5.702 4.581 1.00 0.00 C ATOM 181 C GLN A 34 13.107 -6.682 4.238 1.00 0.00 C ATOM 182 O GLN A 34 13.314 -7.680 4.899 1.00 0.00 O ATOM 183 CB GLN A 34 10.782 -5.922 3.598 1.00 0.00 C ATOM 184 CG GLN A 34 10.247 -7.383 3.697 1.00 0.00 C ATOM 185 CD GLN A 34 9.141 -7.612 2.657 1.00 0.00 C ATOM 186 OE1 GLN A 34 9.338 -7.399 1.479 1.00 0.00 O ATOM 187 NE2 GLN A 34 7.971 -8.045 3.029 1.00 0.00 N ATOM 0 H GLN A 34 11.695 -3.660 4.062 1.00 0.00 H new ATOM 0 HA GLN A 34 11.678 -5.909 5.611 1.00 0.00 H new ATOM 0 HB2 GLN A 34 9.980 -5.220 3.826 1.00 0.00 H new ATOM 0 HB3 GLN A 34 11.106 -5.716 2.578 1.00 0.00 H new ATOM 0 HG2 GLN A 34 11.062 -8.089 3.534 1.00 0.00 H new ATOM 0 HG3 GLN A 34 9.859 -7.569 4.699 1.00 0.00 H new ATOM 0 HE21 GLN A 34 7.785 -8.230 4.015 1.00 0.00 H new ATOM 0 HE22 GLN A 34 7.240 -8.199 2.335 1.00 0.00 H new ATOM 196 N ARG A 35 13.818 -6.340 3.196 1.00 0.00 N ATOM 197 CA ARG A 35 14.955 -7.195 2.723 1.00 0.00 C ATOM 198 C ARG A 35 16.321 -6.721 3.235 1.00 0.00 C ATOM 199 O ARG A 35 17.345 -7.043 2.652 1.00 0.00 O ATOM 200 CB ARG A 35 14.916 -7.179 1.175 1.00 0.00 C ATOM 201 CG ARG A 35 14.987 -8.612 0.564 1.00 0.00 C ATOM 202 CD ARG A 35 16.164 -8.689 -0.423 1.00 0.00 C ATOM 203 NE ARG A 35 17.430 -8.588 0.388 1.00 0.00 N ATOM 204 CZ ARG A 35 18.501 -9.311 0.170 1.00 0.00 C ATOM 205 NH1 ARG A 35 18.518 -10.154 -0.820 1.00 0.00 N ATOM 206 NH2 ARG A 35 19.523 -9.149 0.961 1.00 0.00 N ATOM 0 H ARG A 35 13.660 -5.497 2.645 1.00 0.00 H new ATOM 0 HA ARG A 35 14.834 -8.203 3.120 1.00 0.00 H new ATOM 0 HB2 ARG A 35 14.000 -6.690 0.842 1.00 0.00 H new ATOM 0 HB3 ARG A 35 15.749 -6.585 0.799 1.00 0.00 H new ATOM 0 HG2 ARG A 35 15.113 -9.351 1.355 1.00 0.00 H new ATOM 0 HG3 ARG A 35 14.054 -8.848 0.053 1.00 0.00 H new ATOM 0 HD2 ARG A 35 16.138 -9.625 -0.981 1.00 0.00 H new ATOM 0 HD3 ARG A 35 16.108 -7.881 -1.152 1.00 0.00 H new ATOM 0 HE ARG A 35 17.455 -7.915 1.154 1.00 0.00 H new ATOM 0 HH11 ARG A 35 17.700 -10.250 -1.422 1.00 0.00 H new ATOM 0 HH12 ARG A 35 19.349 -10.719 -0.994 1.00 0.00 H new ATOM 0 HH21 ARG A 35 19.475 -8.474 1.724 1.00 0.00 H new ATOM 0 HH22 ARG A 35 20.371 -9.697 0.817 1.00 0.00 H new ATOM 220 N TYR A 36 16.293 -5.980 4.306 1.00 0.00 N ATOM 221 CA TYR A 36 17.550 -5.452 4.916 1.00 0.00 C ATOM 222 C TYR A 36 17.511 -5.731 6.424 1.00 0.00 C ATOM 223 O TYR A 36 18.356 -6.402 6.977 1.00 0.00 O ATOM 224 CB TYR A 36 17.640 -3.931 4.637 1.00 0.00 C ATOM 225 CG TYR A 36 18.931 -3.278 5.193 1.00 0.00 C ATOM 226 CD1 TYR A 36 19.991 -4.011 5.718 1.00 0.00 C ATOM 227 CD2 TYR A 36 19.040 -1.899 5.166 1.00 0.00 C ATOM 228 CE1 TYR A 36 21.115 -3.378 6.198 1.00 0.00 C ATOM 229 CE2 TYR A 36 20.169 -1.270 5.647 1.00 0.00 C ATOM 230 CZ TYR A 36 21.209 -2.003 6.165 1.00 0.00 C ATOM 231 OH TYR A 36 22.323 -1.347 6.641 1.00 0.00 O ATOM 0 H TYR A 36 15.439 -5.712 4.795 1.00 0.00 H new ATOM 0 HA TYR A 36 18.428 -5.936 4.488 1.00 0.00 H new ATOM 0 HB2 TYR A 36 17.591 -3.763 3.561 1.00 0.00 H new ATOM 0 HB3 TYR A 36 16.774 -3.437 5.076 1.00 0.00 H new ATOM 0 HD1 TYR A 36 19.931 -5.089 5.749 1.00 0.00 H new ATOM 0 HD2 TYR A 36 18.231 -1.308 4.763 1.00 0.00 H new ATOM 0 HE1 TYR A 36 21.928 -3.962 6.603 1.00 0.00 H new ATOM 0 HE2 TYR A 36 20.236 -0.193 5.616 1.00 0.00 H new ATOM 0 HH TYR A 36 22.205 -0.380 6.532 1.00 0.00 H new