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 HZ3 : A 28 LYS NZ : A 32 GLU CD :(NH2R) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= -0.385 (180deg=-0.385) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.045) USER MOD Single : A 34 GLN : amide:sc= -0.275 X(o=-0.28,f=-0.27) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 69 N LYS A 28 9.959 2.634 -1.976 1.00 0.00 N ATOM 70 CA LYS A 28 11.311 1.991 -1.957 1.00 0.00 C ATOM 71 C LYS A 28 11.532 1.424 -0.535 1.00 0.00 C ATOM 72 O LYS A 28 11.527 0.218 -0.354 1.00 0.00 O ATOM 73 CB LYS A 28 12.332 3.108 -2.349 1.00 0.00 C ATOM 74 CG LYS A 28 13.806 2.726 -2.072 1.00 0.00 C ATOM 75 CD LYS A 28 14.282 1.508 -2.900 1.00 0.00 C ATOM 76 CE LYS A 28 15.779 1.281 -2.567 1.00 0.00 C ATOM 77 NZ LYS A 28 15.857 1.098 -1.087 1.00 0.00 N ATOM 0 HA LYS A 28 11.425 1.162 -2.656 1.00 0.00 H new ATOM 0 HB2 LYS A 28 12.218 3.337 -3.409 1.00 0.00 H new ATOM 0 HB3 LYS A 28 12.092 4.018 -1.799 1.00 0.00 H new ATOM 0 HG2 LYS A 28 14.445 3.581 -2.294 1.00 0.00 H new ATOM 0 HG3 LYS A 28 13.925 2.506 -1.011 1.00 0.00 H new ATOM 0 HD2 LYS A 28 13.695 0.623 -2.654 1.00 0.00 H new ATOM 0 HD3 LYS A 28 14.149 1.692 -3.966 1.00 0.00 H new ATOM 0 HE2 LYS A 28 16.164 0.404 -3.088 1.00 0.00 H new ATOM 0 HE3 LYS A 28 16.381 2.132 -2.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 16.847 0.941 -0.808 1.00 0.00 H new ATOM 89 N ASN A 29 11.716 2.298 0.427 1.00 0.00 N ATOM 90 CA ASN A 29 11.936 1.874 1.859 1.00 0.00 C ATOM 91 C ASN A 29 11.271 0.568 2.260 1.00 0.00 C ATOM 92 O ASN A 29 11.917 -0.329 2.773 1.00 0.00 O ATOM 93 CB ASN A 29 11.441 2.983 2.831 1.00 0.00 C ATOM 94 CG ASN A 29 12.465 4.118 2.860 1.00 0.00 C ATOM 95 OD1 ASN A 29 13.614 3.910 3.182 1.00 0.00 O ATOM 96 ND2 ASN A 29 12.116 5.326 2.543 1.00 0.00 N ATOM 0 H ASN A 29 11.724 3.308 0.283 1.00 0.00 H new ATOM 0 HA ASN A 29 13.012 1.714 1.930 1.00 0.00 H new ATOM 0 HB2 ASN A 29 10.471 3.360 2.508 1.00 0.00 H new ATOM 0 HB3 ASN A 29 11.306 2.573 3.832 1.00 0.00 H new ATOM 0 HD21 ASN A 29 12.804 6.079 2.568 1.00 0.00 H new ATOM 0 HD22 ASN A 29 11.154 5.523 2.269 1.00 0.00 H new ATOM 103 N LEU A 30 9.989 0.551 2.009 1.00 0.00 N ATOM 104 CA LEU A 30 9.139 -0.639 2.319 1.00 0.00 C ATOM 105 C LEU A 30 9.860 -1.956 2.056 1.00 0.00 C ATOM 106 O LEU A 30 9.845 -2.863 2.861 1.00 0.00 O ATOM 107 CB LEU A 30 7.837 -0.619 1.459 1.00 0.00 C ATOM 108 CG LEU A 30 6.707 0.178 2.147 1.00 0.00 C ATOM 109 CD1 LEU A 30 7.052 1.670 2.268 1.00 0.00 C ATOM 110 CD2 LEU A 30 5.415 0.020 1.326 1.00 0.00 C ATOM 0 H LEU A 30 9.482 1.331 1.592 1.00 0.00 H new ATOM 0 HA LEU A 30 8.903 -0.576 3.381 1.00 0.00 H new ATOM 0 HB2 LEU A 30 8.051 -0.179 0.485 1.00 0.00 H new ATOM 0 HB3 LEU A 30 7.504 -1.641 1.280 1.00 0.00 H new ATOM 0 HG LEU A 30 6.576 -0.217 3.155 1.00 0.00 H new ATOM 0 HD11 LEU A 30 6.231 2.195 2.757 1.00 0.00 H new ATOM 0 HD12 LEU A 30 7.961 1.787 2.859 1.00 0.00 H new ATOM 0 HD13 LEU A 30 7.209 2.089 1.274 1.00 0.00 H new ATOM 0 HD21 LEU A 30 4.610 0.579 1.803 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.575 0.403 0.318 1.00 0.00 H new ATOM 0 HD23 LEU A 30 5.143 -1.034 1.274 1.00 0.00 H new ATOM 122 N ILE A 31 10.493 -1.986 0.918 1.00 0.00 N ATOM 123 CA ILE A 31 11.241 -3.211 0.495 1.00 0.00 C ATOM 124 C ILE A 31 12.657 -3.150 1.052 1.00 0.00 C ATOM 125 O ILE A 31 13.195 -4.107 1.584 1.00 0.00 O ATOM 126 CB ILE A 31 11.245 -3.258 -1.062 1.00 0.00 C ATOM 127 CG1 ILE A 31 9.773 -3.240 -1.583 1.00 0.00 C ATOM 128 CG2 ILE A 31 11.936 -4.568 -1.523 1.00 0.00 C ATOM 129 CD1 ILE A 31 9.733 -3.100 -3.120 1.00 0.00 C ATOM 0 H ILE A 31 10.527 -1.211 0.255 1.00 0.00 H new ATOM 0 HA ILE A 31 10.769 -4.116 0.878 1.00 0.00 H new ATOM 0 HB ILE A 31 11.782 -2.396 -1.458 1.00 0.00 H new ATOM 0 HG12 ILE A 31 9.266 -4.158 -1.284 1.00 0.00 H new ATOM 0 HG13 ILE A 31 9.231 -2.413 -1.124 1.00 0.00 H new ATOM 0 HG21 ILE A 31 11.944 -4.611 -2.612 1.00 0.00 H new ATOM 0 HG22 ILE A 31 12.960 -4.589 -1.151 1.00 0.00 H new ATOM 0 HG23 ILE A 31 11.390 -5.425 -1.130 1.00 0.00 H new ATOM 0 HD11 ILE A 31 8.697 -3.090 -3.458 1.00 0.00 H new ATOM 0 HD12 ILE A 31 10.219 -2.170 -3.413 1.00 0.00 H new ATOM 0 HD13 ILE A 31 10.255 -3.941 -3.576 1.00 0.00 H new ATOM 141 N GLU A 32 13.186 -1.973 0.883 1.00 0.00 N ATOM 142 CA GLU A 32 14.574 -1.645 1.340 1.00 0.00 C ATOM 143 C GLU A 32 14.837 -2.126 2.764 1.00 0.00 C ATOM 144 O GLU A 32 15.957 -2.443 3.109 1.00 0.00 O ATOM 145 CB GLU A 32 14.829 -0.124 1.338 1.00 0.00 C ATOM 146 CG GLU A 32 16.330 0.150 1.016 1.00 0.00 C ATOM 147 CD GLU A 32 16.409 0.064 -0.503 1.00 0.00 C ATOM 148 OE1 GLU A 32 16.921 -0.891 -1.051 1.00 0.00 O ATOM 0 H GLU A 32 12.702 -1.196 0.433 1.00 0.00 H new ATOM 0 HA GLU A 32 15.235 -2.152 0.637 1.00 0.00 H new ATOM 0 HB2 GLU A 32 14.193 0.361 0.598 1.00 0.00 H new ATOM 0 HB3 GLU A 32 14.571 0.300 2.308 1.00 0.00 H new ATOM 0 HG2 GLU A 32 16.642 1.130 1.376 1.00 0.00 H new ATOM 0 HG3 GLU A 32 16.980 -0.585 1.491 1.00 0.00 H new ATOM 155 N ARG A 33 13.794 -2.148 3.547 1.00 0.00 N ATOM 156 CA ARG A 33 13.937 -2.598 4.961 1.00 0.00 C ATOM 157 C ARG A 33 13.508 -4.060 5.037 1.00 0.00 C ATOM 158 O ARG A 33 14.168 -4.858 5.672 1.00 0.00 O ATOM 159 CB ARG A 33 13.062 -1.646 5.829 1.00 0.00 C ATOM 160 CG ARG A 33 13.633 -1.528 7.281 1.00 0.00 C ATOM 161 CD ARG A 33 12.952 -0.332 8.005 1.00 0.00 C ATOM 162 NE ARG A 33 13.614 -0.085 9.343 1.00 0.00 N ATOM 163 CZ ARG A 33 14.317 0.992 9.611 1.00 0.00 C ATOM 164 NH1 ARG A 33 14.519 1.908 8.703 1.00 0.00 N ATOM 165 NH2 ARG A 33 14.812 1.115 10.810 1.00 0.00 N ATOM 0 H ARG A 33 12.851 -1.875 3.270 1.00 0.00 H new ATOM 0 HA ARG A 33 14.960 -2.549 5.333 1.00 0.00 H new ATOM 0 HB2 ARG A 33 13.025 -0.659 5.368 1.00 0.00 H new ATOM 0 HB3 ARG A 33 12.039 -2.020 5.866 1.00 0.00 H new ATOM 0 HG2 ARG A 33 13.453 -2.452 7.831 1.00 0.00 H new ATOM 0 HG3 ARG A 33 14.713 -1.382 7.249 1.00 0.00 H new ATOM 0 HD2 ARG A 33 13.020 0.563 7.387 1.00 0.00 H new ATOM 0 HD3 ARG A 33 11.892 -0.540 8.149 1.00 0.00 H new ATOM 0 HE ARG A 33 13.509 -0.790 10.073 1.00 0.00 H new ATOM 0 HH11 ARG A 33 14.128 1.794 7.768 1.00 0.00 H new ATOM 0 HH12 ARG A 33 15.067 2.738 8.929 1.00 0.00 H new ATOM 0 HH21 ARG A 33 14.649 0.388 11.506 1.00 0.00 H new ATOM 0 HH22 ARG A 33 15.363 1.939 11.052 1.00 0.00 H new ATOM 179 N GLN A 34 12.419 -4.365 4.391 1.00 0.00 N ATOM 180 CA GLN A 34 11.855 -5.757 4.351 1.00 0.00 C ATOM 181 C GLN A 34 12.950 -6.810 4.064 1.00 0.00 C ATOM 182 O GLN A 34 13.009 -7.855 4.684 1.00 0.00 O ATOM 183 CB GLN A 34 10.769 -5.820 3.249 1.00 0.00 C ATOM 184 CG GLN A 34 9.963 -7.129 3.369 1.00 0.00 C ATOM 185 CD GLN A 34 9.172 -7.065 4.678 1.00 0.00 C ATOM 186 OE1 GLN A 34 8.239 -6.302 4.813 1.00 0.00 O ATOM 187 NE2 GLN A 34 9.500 -7.833 5.673 1.00 0.00 N ATOM 0 H GLN A 34 11.870 -3.684 3.866 1.00 0.00 H new ATOM 0 HA GLN A 34 11.427 -5.986 5.327 1.00 0.00 H new ATOM 0 HB2 GLN A 34 10.101 -4.964 3.338 1.00 0.00 H new ATOM 0 HB3 GLN A 34 11.235 -5.760 2.265 1.00 0.00 H new ATOM 0 HG2 GLN A 34 9.290 -7.244 2.520 1.00 0.00 H new ATOM 0 HG3 GLN A 34 10.630 -7.991 3.366 1.00 0.00 H new ATOM 0 HE21 GLN A 34 10.281 -8.482 5.580 1.00 0.00 H new ATOM 0 HE22 GLN A 34 8.976 -7.787 6.547 1.00 0.00 H new ATOM 196 N ARG A 35 13.797 -6.491 3.115 1.00 0.00 N ATOM 197 CA ARG A 35 14.906 -7.436 2.748 1.00 0.00 C ATOM 198 C ARG A 35 16.229 -7.076 3.453 1.00 0.00 C ATOM 199 O ARG A 35 17.303 -7.381 2.970 1.00 0.00 O ATOM 200 CB ARG A 35 15.130 -7.403 1.215 1.00 0.00 C ATOM 201 CG ARG A 35 14.281 -8.482 0.500 1.00 0.00 C ATOM 202 CD ARG A 35 14.786 -8.652 -0.958 1.00 0.00 C ATOM 203 NE ARG A 35 16.248 -9.028 -0.901 1.00 0.00 N ATOM 204 CZ ARG A 35 16.798 -9.989 -1.601 1.00 0.00 C ATOM 205 NH1 ARG A 35 16.088 -10.681 -2.445 1.00 0.00 N ATOM 206 NH2 ARG A 35 18.070 -10.220 -1.432 1.00 0.00 N ATOM 0 H ARG A 35 13.771 -5.623 2.580 1.00 0.00 H new ATOM 0 HA ARG A 35 14.608 -8.433 3.073 1.00 0.00 H new ATOM 0 HB2 ARG A 35 14.870 -6.418 0.828 1.00 0.00 H new ATOM 0 HB3 ARG A 35 16.186 -7.563 0.996 1.00 0.00 H new ATOM 0 HG2 ARG A 35 14.352 -9.430 1.034 1.00 0.00 H new ATOM 0 HG3 ARG A 35 13.230 -8.193 0.501 1.00 0.00 H new ATOM 0 HD2 ARG A 35 14.213 -9.423 -1.473 1.00 0.00 H new ATOM 0 HD3 ARG A 35 14.651 -7.727 -1.519 1.00 0.00 H new ATOM 0 HE ARG A 35 16.850 -8.496 -0.273 1.00 0.00 H new ATOM 0 HH11 ARG A 35 15.096 -10.476 -2.565 1.00 0.00 H new ATOM 0 HH12 ARG A 35 16.524 -11.428 -2.986 1.00 0.00 H new ATOM 0 HH21 ARG A 35 18.607 -9.659 -0.770 1.00 0.00 H new ATOM 0 HH22 ARG A 35 18.529 -10.961 -1.962 1.00 0.00 H new ATOM 220 N TYR A 36 16.098 -6.437 4.580 1.00 0.00 N ATOM 221 CA TYR A 36 17.286 -6.023 5.383 1.00 0.00 C ATOM 222 C TYR A 36 17.027 -6.558 6.788 1.00 0.00 C ATOM 223 O TYR A 36 17.799 -7.305 7.348 1.00 0.00 O ATOM 224 CB TYR A 36 17.392 -4.480 5.396 1.00 0.00 C ATOM 225 CG TYR A 36 18.699 -3.961 6.049 1.00 0.00 C ATOM 226 CD1 TYR A 36 19.640 -4.791 6.645 1.00 0.00 C ATOM 227 CD2 TYR A 36 18.946 -2.601 6.035 1.00 0.00 C ATOM 228 CE1 TYR A 36 20.784 -4.273 7.207 1.00 0.00 C ATOM 229 CE2 TYR A 36 20.095 -2.087 6.600 1.00 0.00 C ATOM 230 CZ TYR A 36 21.022 -2.917 7.190 1.00 0.00 C ATOM 231 OH TYR A 36 22.162 -2.378 7.744 1.00 0.00 O ATOM 0 H TYR A 36 15.200 -6.178 4.989 1.00 0.00 H new ATOM 0 HA TYR A 36 18.221 -6.408 4.975 1.00 0.00 H new ATOM 0 HB2 TYR A 36 17.334 -4.110 4.372 1.00 0.00 H new ATOM 0 HB3 TYR A 36 16.537 -4.068 5.933 1.00 0.00 H new ATOM 0 HD1 TYR A 36 19.471 -5.858 6.668 1.00 0.00 H new ATOM 0 HD2 TYR A 36 18.232 -1.933 5.577 1.00 0.00 H new ATOM 0 HE1 TYR A 36 21.502 -4.936 7.666 1.00 0.00 H new ATOM 0 HE2 TYR A 36 20.269 -1.021 6.579 1.00 0.00 H new ATOM 0 HH TYR A 36 22.151 -1.404 7.633 1.00 0.00 H new