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= -0.471 (180deg=-0.471) USER MOD Single : A 29 ASN : amide:sc= -0.337 K(o=-0.34,f=-2.4) USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=-0.5) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 69 N LYS A 28 11.411 3.509 -2.002 1.00 0.00 N ATOM 70 CA LYS A 28 11.288 2.021 -2.010 1.00 0.00 C ATOM 71 C LYS A 28 11.360 1.421 -0.594 1.00 0.00 C ATOM 72 O LYS A 28 11.139 0.237 -0.413 1.00 0.00 O ATOM 73 CB LYS A 28 12.425 1.480 -2.910 1.00 0.00 C ATOM 74 CG LYS A 28 13.834 1.829 -2.355 1.00 0.00 C ATOM 75 CD LYS A 28 14.914 1.318 -3.341 1.00 0.00 C ATOM 76 CE LYS A 28 16.289 1.327 -2.652 1.00 0.00 C ATOM 77 NZ LYS A 28 16.152 0.433 -1.458 1.00 0.00 N ATOM 0 HA LYS A 28 10.312 1.730 -2.398 1.00 0.00 H new ATOM 0 HB2 LYS A 28 12.330 0.398 -3.000 1.00 0.00 H new ATOM 0 HB3 LYS A 28 12.319 1.894 -3.913 1.00 0.00 H new ATOM 0 HG2 LYS A 28 13.928 2.907 -2.221 1.00 0.00 H new ATOM 0 HG3 LYS A 28 13.975 1.373 -1.375 1.00 0.00 H new ATOM 0 HD2 LYS A 28 14.669 0.309 -3.673 1.00 0.00 H new ATOM 0 HD3 LYS A 28 14.937 1.949 -4.229 1.00 0.00 H new ATOM 0 HE2 LYS A 28 17.066 0.965 -3.325 1.00 0.00 H new ATOM 0 HE3 LYS A 28 16.571 2.337 -2.354 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 17.056 0.397 -0.946 1.00 0.00 H new ATOM 89 N ASN A 29 11.674 2.258 0.366 1.00 0.00 N ATOM 90 CA ASN A 29 11.792 1.847 1.811 1.00 0.00 C ATOM 91 C ASN A 29 11.083 0.541 2.178 1.00 0.00 C ATOM 92 O ASN A 29 11.726 -0.430 2.520 1.00 0.00 O ATOM 93 CB ASN A 29 11.249 2.998 2.701 1.00 0.00 C ATOM 94 CG ASN A 29 11.548 2.698 4.176 1.00 0.00 C ATOM 95 OD1 ASN A 29 11.045 1.761 4.762 1.00 0.00 O ATOM 96 ND2 ASN A 29 12.369 3.468 4.824 1.00 0.00 N ATOM 0 H ASN A 29 11.861 3.248 0.205 1.00 0.00 H new ATOM 0 HA ASN A 29 12.851 1.656 1.985 1.00 0.00 H new ATOM 0 HB2 ASN A 29 11.710 3.942 2.412 1.00 0.00 H new ATOM 0 HB3 ASN A 29 10.175 3.109 2.553 1.00 0.00 H new ATOM 0 HD21 ASN A 29 12.579 3.279 5.804 1.00 0.00 H new ATOM 0 HD22 ASN A 29 12.804 4.261 4.353 1.00 0.00 H new ATOM 103 N LEU A 30 9.785 0.590 2.089 1.00 0.00 N ATOM 104 CA LEU A 30 8.877 -0.564 2.396 1.00 0.00 C ATOM 105 C LEU A 30 9.489 -1.959 2.172 1.00 0.00 C ATOM 106 O LEU A 30 9.288 -2.861 2.964 1.00 0.00 O ATOM 107 CB LEU A 30 7.592 -0.471 1.532 1.00 0.00 C ATOM 108 CG LEU A 30 6.859 0.897 1.706 1.00 0.00 C ATOM 109 CD1 LEU A 30 7.252 1.872 0.567 1.00 0.00 C ATOM 110 CD2 LEU A 30 5.335 0.660 1.653 1.00 0.00 C ATOM 0 H LEU A 30 9.284 1.430 1.799 1.00 0.00 H new ATOM 0 HA LEU A 30 8.672 -0.474 3.463 1.00 0.00 H new ATOM 0 HB2 LEU A 30 7.851 -0.611 0.483 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.915 -1.281 1.804 1.00 0.00 H new ATOM 0 HG LEU A 30 7.147 1.332 2.663 1.00 0.00 H new ATOM 0 HD11 LEU A 30 6.732 2.820 0.704 1.00 0.00 H new ATOM 0 HD12 LEU A 30 8.328 2.042 0.589 1.00 0.00 H new ATOM 0 HD13 LEU A 30 6.972 1.440 -0.394 1.00 0.00 H new ATOM 0 HD21 LEU A 30 4.815 1.610 1.774 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.068 0.220 0.692 1.00 0.00 H new ATOM 0 HD23 LEU A 30 5.044 -0.018 2.456 1.00 0.00 H new ATOM 122 N ILE A 31 10.210 -2.059 1.087 1.00 0.00 N ATOM 123 CA ILE A 31 10.874 -3.348 0.705 1.00 0.00 C ATOM 124 C ILE A 31 12.346 -3.326 1.074 1.00 0.00 C ATOM 125 O ILE A 31 12.944 -4.289 1.519 1.00 0.00 O ATOM 126 CB ILE A 31 10.732 -3.563 -0.822 1.00 0.00 C ATOM 127 CG1 ILE A 31 9.244 -3.478 -1.270 1.00 0.00 C ATOM 128 CG2 ILE A 31 11.323 -4.942 -1.215 1.00 0.00 C ATOM 129 CD1 ILE A 31 8.362 -4.540 -0.579 1.00 0.00 C ATOM 0 H ILE A 31 10.372 -1.291 0.436 1.00 0.00 H new ATOM 0 HA ILE A 31 10.392 -4.162 1.246 1.00 0.00 H new ATOM 0 HB ILE A 31 11.283 -2.770 -1.329 1.00 0.00 H new ATOM 0 HG12 ILE A 31 8.856 -2.485 -1.046 1.00 0.00 H new ATOM 0 HG13 ILE A 31 9.184 -3.607 -2.351 1.00 0.00 H new ATOM 0 HG21 ILE A 31 11.221 -5.089 -2.290 1.00 0.00 H new ATOM 0 HG22 ILE A 31 12.378 -4.977 -0.943 1.00 0.00 H new ATOM 0 HG23 ILE A 31 10.786 -5.731 -0.689 1.00 0.00 H new ATOM 0 HD11 ILE A 31 7.333 -4.439 -0.925 1.00 0.00 H new ATOM 0 HD12 ILE A 31 8.732 -5.536 -0.825 1.00 0.00 H new ATOM 0 HD13 ILE A 31 8.398 -4.396 0.501 1.00 0.00 H new ATOM 141 N GLU A 32 12.897 -2.176 0.861 1.00 0.00 N ATOM 142 CA GLU A 32 14.340 -1.954 1.158 1.00 0.00 C ATOM 143 C GLU A 32 14.645 -2.286 2.617 1.00 0.00 C ATOM 144 O GLU A 32 15.752 -2.677 2.924 1.00 0.00 O ATOM 145 CB GLU A 32 14.660 -0.501 0.844 1.00 0.00 C ATOM 146 CG GLU A 32 16.199 -0.260 0.812 1.00 0.00 C ATOM 147 CD GLU A 32 16.421 0.831 -0.237 1.00 0.00 C ATOM 148 OE1 GLU A 32 16.797 1.949 0.062 1.00 0.00 O ATOM 0 H GLU A 32 12.407 -1.363 0.488 1.00 0.00 H new ATOM 0 HA GLU A 32 14.961 -2.609 0.547 1.00 0.00 H new ATOM 0 HB2 GLU A 32 14.226 -0.230 -0.118 1.00 0.00 H new ATOM 0 HB3 GLU A 32 14.203 0.145 1.593 1.00 0.00 H new ATOM 0 HG2 GLU A 32 16.567 0.054 1.789 1.00 0.00 H new ATOM 0 HG3 GLU A 32 16.734 -1.173 0.548 1.00 0.00 H new ATOM 155 N ARG A 33 13.662 -2.113 3.460 1.00 0.00 N ATOM 156 CA ARG A 33 13.850 -2.411 4.913 1.00 0.00 C ATOM 157 C ARG A 33 13.242 -3.801 5.225 1.00 0.00 C ATOM 158 O ARG A 33 13.164 -4.229 6.356 1.00 0.00 O ATOM 159 CB ARG A 33 13.163 -1.256 5.693 1.00 0.00 C ATOM 160 CG ARG A 33 13.617 -1.254 7.182 1.00 0.00 C ATOM 161 CD ARG A 33 12.438 -1.600 8.097 1.00 0.00 C ATOM 162 NE ARG A 33 11.402 -0.505 7.987 1.00 0.00 N ATOM 163 CZ ARG A 33 10.186 -0.672 7.522 1.00 0.00 C ATOM 164 NH1 ARG A 33 9.817 -1.846 7.087 1.00 0.00 N ATOM 165 NH2 ARG A 33 9.378 0.357 7.505 1.00 0.00 N ATOM 0 H ARG A 33 12.733 -1.777 3.205 1.00 0.00 H new ATOM 0 HA ARG A 33 14.899 -2.460 5.206 1.00 0.00 H new ATOM 0 HB2 ARG A 33 13.410 -0.300 5.231 1.00 0.00 H new ATOM 0 HB3 ARG A 33 12.080 -1.366 5.638 1.00 0.00 H new ATOM 0 HG2 ARG A 33 14.421 -1.976 7.325 1.00 0.00 H new ATOM 0 HG3 ARG A 33 14.016 -0.275 7.446 1.00 0.00 H new ATOM 0 HD2 ARG A 33 12.006 -2.559 7.811 1.00 0.00 H new ATOM 0 HD3 ARG A 33 12.776 -1.698 9.129 1.00 0.00 H new ATOM 0 HE ARG A 33 11.667 0.430 8.296 1.00 0.00 H new ATOM 0 HH11 ARG A 33 10.472 -2.627 7.110 1.00 0.00 H new ATOM 0 HH12 ARG A 33 8.873 -1.982 6.724 1.00 0.00 H new ATOM 0 HH21 ARG A 33 9.698 1.263 7.848 1.00 0.00 H new ATOM 0 HH22 ARG A 33 8.428 0.254 7.149 1.00 0.00 H new ATOM 179 N GLN A 34 12.808 -4.465 4.186 1.00 0.00 N ATOM 180 CA GLN A 34 12.199 -5.835 4.275 1.00 0.00 C ATOM 181 C GLN A 34 13.363 -6.832 4.073 1.00 0.00 C ATOM 182 O GLN A 34 13.532 -7.791 4.797 1.00 0.00 O ATOM 183 CB GLN A 34 11.121 -5.990 3.159 1.00 0.00 C ATOM 184 CG GLN A 34 10.392 -7.344 3.291 1.00 0.00 C ATOM 185 CD GLN A 34 9.286 -7.428 2.234 1.00 0.00 C ATOM 186 OE1 GLN A 34 9.523 -7.228 1.061 1.00 0.00 O ATOM 187 NE2 GLN A 34 8.067 -7.722 2.584 1.00 0.00 N ATOM 0 H GLN A 34 12.852 -4.099 3.235 1.00 0.00 H new ATOM 0 HA GLN A 34 11.706 -6.012 5.231 1.00 0.00 H new ATOM 0 HB2 GLN A 34 10.400 -5.175 3.226 1.00 0.00 H new ATOM 0 HB3 GLN A 34 11.592 -5.919 2.179 1.00 0.00 H new ATOM 0 HG2 GLN A 34 11.098 -8.164 3.161 1.00 0.00 H new ATOM 0 HG3 GLN A 34 9.966 -7.445 4.289 1.00 0.00 H new ATOM 0 HE21 GLN A 34 7.845 -7.894 3.565 1.00 0.00 H new ATOM 0 HE22 GLN A 34 7.334 -7.780 1.878 1.00 0.00 H new ATOM 196 N ARG A 35 14.138 -6.541 3.056 1.00 0.00 N ATOM 197 CA ARG A 35 15.323 -7.397 2.712 1.00 0.00 C ATOM 198 C ARG A 35 16.438 -7.202 3.769 1.00 0.00 C ATOM 199 O ARG A 35 17.419 -7.918 3.815 1.00 0.00 O ATOM 200 CB ARG A 35 15.784 -6.986 1.275 1.00 0.00 C ATOM 201 CG ARG A 35 17.011 -7.828 0.824 1.00 0.00 C ATOM 202 CD ARG A 35 17.291 -7.644 -0.686 1.00 0.00 C ATOM 203 NE ARG A 35 16.146 -8.232 -1.476 1.00 0.00 N ATOM 204 CZ ARG A 35 15.264 -7.515 -2.127 1.00 0.00 C ATOM 205 NH1 ARG A 35 15.330 -6.215 -2.085 1.00 0.00 N ATOM 206 NH2 ARG A 35 14.339 -8.147 -2.794 1.00 0.00 N ATOM 0 H ARG A 35 14.000 -5.739 2.442 1.00 0.00 H new ATOM 0 HA ARG A 35 15.073 -8.458 2.720 1.00 0.00 H new ATOM 0 HB2 ARG A 35 14.963 -7.126 0.571 1.00 0.00 H new ATOM 0 HB3 ARG A 35 16.040 -5.926 1.260 1.00 0.00 H new ATOM 0 HG2 ARG A 35 17.889 -7.532 1.398 1.00 0.00 H new ATOM 0 HG3 ARG A 35 16.831 -8.882 1.037 1.00 0.00 H new ATOM 0 HD2 ARG A 35 17.406 -6.586 -0.921 1.00 0.00 H new ATOM 0 HD3 ARG A 35 18.226 -8.134 -0.958 1.00 0.00 H new ATOM 0 HE ARG A 35 16.054 -9.247 -1.504 1.00 0.00 H new ATOM 0 HH11 ARG A 35 16.067 -5.759 -1.547 1.00 0.00 H new ATOM 0 HH12 ARG A 35 14.645 -5.653 -2.591 1.00 0.00 H new ATOM 0 HH21 ARG A 35 14.319 -9.167 -2.797 1.00 0.00 H new ATOM 0 HH22 ARG A 35 13.635 -7.622 -3.313 1.00 0.00 H new ATOM 220 N TYR A 36 16.222 -6.211 4.582 1.00 0.00 N ATOM 221 CA TYR A 36 17.148 -5.829 5.687 1.00 0.00 C ATOM 222 C TYR A 36 16.321 -5.709 6.970 1.00 0.00 C ATOM 223 O TYR A 36 16.184 -4.657 7.562 1.00 0.00 O ATOM 224 CB TYR A 36 17.835 -4.481 5.336 1.00 0.00 C ATOM 225 CG TYR A 36 19.077 -4.775 4.480 1.00 0.00 C ATOM 226 CD1 TYR A 36 20.160 -5.411 5.057 1.00 0.00 C ATOM 227 CD2 TYR A 36 19.141 -4.429 3.146 1.00 0.00 C ATOM 228 CE1 TYR A 36 21.288 -5.697 4.322 1.00 0.00 C ATOM 229 CE2 TYR A 36 20.275 -4.718 2.407 1.00 0.00 C ATOM 230 CZ TYR A 36 21.356 -5.354 2.989 1.00 0.00 C ATOM 231 OH TYR A 36 22.486 -5.642 2.245 1.00 0.00 O ATOM 0 H TYR A 36 15.395 -5.617 4.523 1.00 0.00 H new ATOM 0 HA TYR A 36 17.928 -6.578 5.827 1.00 0.00 H new ATOM 0 HB2 TYR A 36 17.145 -3.834 4.793 1.00 0.00 H new ATOM 0 HB3 TYR A 36 18.119 -3.952 6.246 1.00 0.00 H new ATOM 0 HD1 TYR A 36 20.121 -5.688 6.100 1.00 0.00 H new ATOM 0 HD2 TYR A 36 18.305 -3.932 2.677 1.00 0.00 H new ATOM 0 HE1 TYR A 36 22.124 -6.193 4.792 1.00 0.00 H new ATOM 0 HE2 TYR A 36 20.316 -4.443 1.363 1.00 0.00 H new ATOM 0 HH TYR A 36 22.360 -5.330 1.324 1.00 0.00 H new