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= -0.465 (180deg=-0.465) USER MOD Single : A 29 ASN : amide:sc= -1.06 K(o=-1.1,f=-5.8!) 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 10.926 3.441 -1.595 1.00 0.00 N ATOM 70 CA LYS A 28 11.368 2.018 -1.659 1.00 0.00 C ATOM 71 C LYS A 28 11.486 1.319 -0.293 1.00 0.00 C ATOM 72 O LYS A 28 11.566 0.102 -0.247 1.00 0.00 O ATOM 73 CB LYS A 28 12.708 2.011 -2.397 1.00 0.00 C ATOM 74 CG LYS A 28 13.792 2.808 -1.634 1.00 0.00 C ATOM 75 CD LYS A 28 15.070 2.844 -2.501 1.00 0.00 C ATOM 76 CE LYS A 28 16.287 2.963 -1.587 1.00 0.00 C ATOM 77 NZ LYS A 28 16.262 1.716 -0.774 1.00 0.00 N ATOM 0 HA LYS A 28 10.604 1.441 -2.181 1.00 0.00 H new ATOM 0 HB2 LYS A 28 13.042 0.982 -2.533 1.00 0.00 H new ATOM 0 HB3 LYS A 28 12.577 2.437 -3.392 1.00 0.00 H new ATOM 0 HG2 LYS A 28 13.444 3.820 -1.428 1.00 0.00 H new ATOM 0 HG3 LYS A 28 14.000 2.341 -0.671 1.00 0.00 H new ATOM 0 HD2 LYS A 28 15.140 1.940 -3.106 1.00 0.00 H new ATOM 0 HD3 LYS A 28 15.033 3.687 -3.191 1.00 0.00 H new ATOM 0 HE2 LYS A 28 17.209 3.044 -2.162 1.00 0.00 H new ATOM 0 HE3 LYS A 28 16.225 3.850 -0.956 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 17.067 1.715 -0.116 1.00 0.00 H new ATOM 89 N ASN A 29 11.508 2.104 0.764 1.00 0.00 N ATOM 90 CA ASN A 29 11.615 1.557 2.168 1.00 0.00 C ATOM 91 C ASN A 29 10.909 0.214 2.284 1.00 0.00 C ATOM 92 O ASN A 29 11.492 -0.740 2.755 1.00 0.00 O ATOM 93 CB ASN A 29 10.988 2.523 3.203 1.00 0.00 C ATOM 94 CG ASN A 29 11.337 2.015 4.606 1.00 0.00 C ATOM 95 OD1 ASN A 29 12.436 2.181 5.090 1.00 0.00 O ATOM 96 ND2 ASN A 29 10.445 1.384 5.304 1.00 0.00 N ATOM 0 H ASN A 29 11.455 3.121 0.715 1.00 0.00 H new ATOM 0 HA ASN A 29 12.678 1.440 2.377 1.00 0.00 H new ATOM 0 HB2 ASN A 29 11.369 3.534 3.059 1.00 0.00 H new ATOM 0 HB3 ASN A 29 9.907 2.569 3.074 1.00 0.00 H new ATOM 0 HD21 ASN A 29 10.676 1.041 6.236 1.00 0.00 H new ATOM 0 HD22 ASN A 29 9.512 1.231 4.921 1.00 0.00 H new ATOM 103 N LEU A 30 9.673 0.221 1.853 1.00 0.00 N ATOM 104 CA LEU A 30 8.794 -1.000 1.866 1.00 0.00 C ATOM 105 C LEU A 30 9.581 -2.298 1.683 1.00 0.00 C ATOM 106 O LEU A 30 9.372 -3.275 2.373 1.00 0.00 O ATOM 107 CB LEU A 30 7.740 -0.883 0.731 1.00 0.00 C ATOM 108 CG LEU A 30 6.485 -0.118 1.215 1.00 0.00 C ATOM 109 CD1 LEU A 30 5.615 0.230 -0.011 1.00 0.00 C ATOM 110 CD2 LEU A 30 5.659 -1.049 2.132 1.00 0.00 C ATOM 0 H LEU A 30 9.216 1.052 1.478 1.00 0.00 H new ATOM 0 HA LEU A 30 8.315 -1.043 2.844 1.00 0.00 H new ATOM 0 HB2 LEU A 30 8.177 -0.367 -0.124 1.00 0.00 H new ATOM 0 HB3 LEU A 30 7.455 -1.879 0.391 1.00 0.00 H new ATOM 0 HG LEU A 30 6.783 0.785 1.748 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.726 0.770 0.315 1.00 0.00 H new ATOM 0 HD12 LEU A 30 6.187 0.854 -0.698 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.317 -0.688 -0.518 1.00 0.00 H new ATOM 0 HD21 LEU A 30 4.771 -0.522 2.481 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.359 -1.936 1.574 1.00 0.00 H new ATOM 0 HD23 LEU A 30 6.264 -1.346 2.989 1.00 0.00 H new ATOM 122 N ILE A 31 10.462 -2.253 0.722 1.00 0.00 N ATOM 123 CA ILE A 31 11.303 -3.448 0.426 1.00 0.00 C ATOM 124 C ILE A 31 12.688 -3.261 1.033 1.00 0.00 C ATOM 125 O ILE A 31 13.182 -4.070 1.796 1.00 0.00 O ATOM 126 CB ILE A 31 11.381 -3.624 -1.124 1.00 0.00 C ATOM 127 CG1 ILE A 31 9.928 -3.852 -1.653 1.00 0.00 C ATOM 128 CG2 ILE A 31 12.251 -4.861 -1.458 1.00 0.00 C ATOM 129 CD1 ILE A 31 9.906 -3.989 -3.190 1.00 0.00 C ATOM 0 H ILE A 31 10.636 -1.441 0.129 1.00 0.00 H new ATOM 0 HA ILE A 31 10.866 -4.346 0.863 1.00 0.00 H new ATOM 0 HB ILE A 31 11.824 -2.743 -1.588 1.00 0.00 H new ATOM 0 HG12 ILE A 31 9.511 -4.751 -1.200 1.00 0.00 H new ATOM 0 HG13 ILE A 31 9.294 -3.019 -1.351 1.00 0.00 H new ATOM 0 HG21 ILE A 31 12.307 -4.985 -2.539 1.00 0.00 H new ATOM 0 HG22 ILE A 31 13.255 -4.719 -1.057 1.00 0.00 H new ATOM 0 HG23 ILE A 31 11.805 -5.750 -1.013 1.00 0.00 H new ATOM 0 HD11 ILE A 31 8.881 -4.147 -3.527 1.00 0.00 H new ATOM 0 HD12 ILE A 31 10.301 -3.079 -3.642 1.00 0.00 H new ATOM 0 HD13 ILE A 31 10.521 -4.838 -3.488 1.00 0.00 H new ATOM 141 N GLU A 32 13.260 -2.164 0.641 1.00 0.00 N ATOM 142 CA GLU A 32 14.627 -1.739 1.085 1.00 0.00 C ATOM 143 C GLU A 32 14.950 -2.004 2.555 1.00 0.00 C ATOM 144 O GLU A 32 16.061 -2.372 2.857 1.00 0.00 O ATOM 145 CB GLU A 32 14.787 -0.240 0.785 1.00 0.00 C ATOM 146 CG GLU A 32 16.235 0.287 1.096 1.00 0.00 C ATOM 147 CD GLU A 32 16.278 1.711 0.534 1.00 0.00 C ATOM 148 OE1 GLU A 32 16.306 2.688 1.260 1.00 0.00 O ATOM 0 H GLU A 32 12.818 -1.507 -0.002 1.00 0.00 H new ATOM 0 HA GLU A 32 15.334 -2.353 0.527 1.00 0.00 H new ATOM 0 HB2 GLU A 32 14.555 -0.056 -0.264 1.00 0.00 H new ATOM 0 HB3 GLU A 32 14.064 0.324 1.375 1.00 0.00 H new ATOM 0 HG2 GLU A 32 16.434 0.281 2.168 1.00 0.00 H new ATOM 0 HG3 GLU A 32 16.991 -0.343 0.628 1.00 0.00 H new ATOM 155 N ARG A 33 13.999 -1.795 3.420 1.00 0.00 N ATOM 156 CA ARG A 33 14.236 -2.028 4.884 1.00 0.00 C ATOM 157 C ARG A 33 13.632 -3.382 5.332 1.00 0.00 C ATOM 158 O ARG A 33 13.848 -3.823 6.443 1.00 0.00 O ATOM 159 CB ARG A 33 13.591 -0.831 5.640 1.00 0.00 C ATOM 160 CG ARG A 33 14.315 -0.545 6.988 1.00 0.00 C ATOM 161 CD ARG A 33 13.642 0.683 7.658 1.00 0.00 C ATOM 162 NE ARG A 33 14.496 1.148 8.815 1.00 0.00 N ATOM 163 CZ ARG A 33 14.141 1.081 10.075 1.00 0.00 C ATOM 164 NH1 ARG A 33 12.994 0.570 10.421 1.00 0.00 N ATOM 165 NH2 ARG A 33 14.976 1.534 10.965 1.00 0.00 N ATOM 0 H ARG A 33 13.061 -1.471 3.182 1.00 0.00 H new ATOM 0 HA ARG A 33 15.302 -2.084 5.105 1.00 0.00 H new ATOM 0 HB2 ARG A 33 13.627 0.059 5.011 1.00 0.00 H new ATOM 0 HB3 ARG A 33 12.539 -1.045 5.830 1.00 0.00 H new ATOM 0 HG2 ARG A 33 14.254 -1.414 7.643 1.00 0.00 H new ATOM 0 HG3 ARG A 33 15.373 -0.350 6.815 1.00 0.00 H new ATOM 0 HD2 ARG A 33 13.522 1.488 6.933 1.00 0.00 H new ATOM 0 HD3 ARG A 33 12.645 0.419 8.010 1.00 0.00 H new ATOM 0 HE ARG A 33 15.412 1.541 8.600 1.00 0.00 H new ATOM 0 HH11 ARG A 33 12.358 0.215 9.707 1.00 0.00 H new ATOM 0 HH12 ARG A 33 12.732 0.525 11.406 1.00 0.00 H new ATOM 0 HH21 ARG A 33 15.872 1.924 10.672 1.00 0.00 H new ATOM 0 HH22 ARG A 33 14.735 1.499 11.955 1.00 0.00 H new ATOM 179 N GLN A 34 12.892 -3.997 4.447 1.00 0.00 N ATOM 180 CA GLN A 34 12.219 -5.314 4.709 1.00 0.00 C ATOM 181 C GLN A 34 13.060 -6.547 4.315 1.00 0.00 C ATOM 182 O GLN A 34 13.199 -7.478 5.085 1.00 0.00 O ATOM 183 CB GLN A 34 10.884 -5.284 3.940 1.00 0.00 C ATOM 184 CG GLN A 34 10.013 -6.517 4.280 1.00 0.00 C ATOM 185 CD GLN A 34 8.704 -6.448 3.484 1.00 0.00 C ATOM 186 OE1 GLN A 34 8.689 -6.591 2.278 1.00 0.00 O ATOM 187 NE2 GLN A 34 7.576 -6.237 4.095 1.00 0.00 N ATOM 0 H GLN A 34 12.717 -3.627 3.513 1.00 0.00 H new ATOM 0 HA GLN A 34 12.073 -5.427 5.783 1.00 0.00 H new ATOM 0 HB2 GLN A 34 10.340 -4.372 4.187 1.00 0.00 H new ATOM 0 HB3 GLN A 34 11.080 -5.258 2.868 1.00 0.00 H new ATOM 0 HG2 GLN A 34 10.551 -7.434 4.039 1.00 0.00 H new ATOM 0 HG3 GLN A 34 9.801 -6.543 5.349 1.00 0.00 H new ATOM 0 HE21 GLN A 34 7.560 -6.113 5.107 1.00 0.00 H new ATOM 0 HE22 GLN A 34 6.707 -6.195 3.562 1.00 0.00 H new ATOM 196 N ARG A 35 13.602 -6.528 3.123 1.00 0.00 N ATOM 197 CA ARG A 35 14.437 -7.691 2.659 1.00 0.00 C ATOM 198 C ARG A 35 15.867 -7.509 3.156 1.00 0.00 C ATOM 199 O ARG A 35 16.635 -8.437 3.296 1.00 0.00 O ATOM 200 CB ARG A 35 14.417 -7.768 1.106 1.00 0.00 C ATOM 201 CG ARG A 35 12.955 -7.950 0.612 1.00 0.00 C ATOM 202 CD ARG A 35 12.920 -8.231 -0.911 1.00 0.00 C ATOM 203 NE ARG A 35 13.453 -9.622 -1.176 1.00 0.00 N ATOM 204 CZ ARG A 35 12.782 -10.555 -1.816 1.00 0.00 C ATOM 205 NH1 ARG A 35 11.581 -10.306 -2.260 1.00 0.00 N ATOM 206 NH2 ARG A 35 13.346 -11.717 -1.990 1.00 0.00 N ATOM 0 H ARG A 35 13.507 -5.766 2.452 1.00 0.00 H new ATOM 0 HA ARG A 35 14.029 -8.619 3.060 1.00 0.00 H new ATOM 0 HB2 ARG A 35 14.845 -6.860 0.681 1.00 0.00 H new ATOM 0 HB3 ARG A 35 15.033 -8.600 0.765 1.00 0.00 H new ATOM 0 HG2 ARG A 35 12.485 -8.774 1.149 1.00 0.00 H new ATOM 0 HG3 ARG A 35 12.377 -7.053 0.834 1.00 0.00 H new ATOM 0 HD2 ARG A 35 11.900 -8.143 -1.285 1.00 0.00 H new ATOM 0 HD3 ARG A 35 13.520 -7.492 -1.443 1.00 0.00 H new ATOM 0 HE ARG A 35 14.388 -9.850 -0.838 1.00 0.00 H new ATOM 0 HH11 ARG A 35 11.162 -9.388 -2.111 1.00 0.00 H new ATOM 0 HH12 ARG A 35 11.061 -11.029 -2.756 1.00 0.00 H new ATOM 0 HH21 ARG A 35 14.286 -11.886 -1.633 1.00 0.00 H new ATOM 0 HH22 ARG A 35 12.847 -12.457 -2.483 1.00 0.00 H new ATOM 220 N TYR A 36 16.149 -6.267 3.399 1.00 0.00 N ATOM 221 CA TYR A 36 17.479 -5.817 3.903 1.00 0.00 C ATOM 222 C TYR A 36 17.170 -5.072 5.206 1.00 0.00 C ATOM 223 O TYR A 36 17.566 -3.947 5.429 1.00 0.00 O ATOM 224 CB TYR A 36 18.135 -4.870 2.878 1.00 0.00 C ATOM 225 CG TYR A 36 18.611 -5.641 1.646 1.00 0.00 C ATOM 226 CD1 TYR A 36 19.719 -6.464 1.713 1.00 0.00 C ATOM 227 CD2 TYR A 36 17.936 -5.518 0.451 1.00 0.00 C ATOM 228 CE1 TYR A 36 20.143 -7.153 0.595 1.00 0.00 C ATOM 229 CE2 TYR A 36 18.360 -6.205 -0.663 1.00 0.00 C ATOM 230 CZ TYR A 36 19.462 -7.024 -0.601 1.00 0.00 C ATOM 231 OH TYR A 36 19.855 -7.696 -1.736 1.00 0.00 O ATOM 0 H TYR A 36 15.483 -5.506 3.264 1.00 0.00 H new ATOM 0 HA TYR A 36 18.171 -6.644 4.061 1.00 0.00 H new ATOM 0 HB2 TYR A 36 17.421 -4.103 2.578 1.00 0.00 H new ATOM 0 HB3 TYR A 36 18.979 -4.357 3.339 1.00 0.00 H new ATOM 0 HD1 TYR A 36 20.256 -6.568 2.644 1.00 0.00 H new ATOM 0 HD2 TYR A 36 17.068 -4.878 0.388 1.00 0.00 H new ATOM 0 HE1 TYR A 36 21.009 -7.795 0.655 1.00 0.00 H new ATOM 0 HE2 TYR A 36 17.823 -6.100 -1.594 1.00 0.00 H new ATOM 0 HH TYR A 36 19.248 -7.475 -2.473 1.00 0.00 H new