USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 75 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 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 ASN : amide:sc= 0.241 K(o=0.24,f=-5.3!) USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=-0.063) USER MOD ----------------------------------------------------------------- ATOM 58 N TYR A 27 7.889 -2.383 -0.558 1.00 0.00 N ATOM 59 CA TYR A 27 7.506 -1.505 -1.709 1.00 0.00 C ATOM 60 C TYR A 27 8.074 -0.109 -1.459 1.00 0.00 C ATOM 61 O TYR A 27 8.657 0.502 -2.329 1.00 0.00 O ATOM 62 CB TYR A 27 5.955 -1.480 -1.809 1.00 0.00 C ATOM 63 CG TYR A 27 5.521 -0.923 -3.177 1.00 0.00 C ATOM 64 CD1 TYR A 27 5.711 0.408 -3.503 1.00 0.00 C ATOM 65 CD2 TYR A 27 4.933 -1.758 -4.110 1.00 0.00 C ATOM 66 CE1 TYR A 27 5.324 0.891 -4.734 1.00 0.00 C ATOM 67 CE2 TYR A 27 4.547 -1.271 -5.340 1.00 0.00 C ATOM 68 CZ TYR A 27 4.741 0.054 -5.656 1.00 0.00 C ATOM 69 OH TYR A 27 4.353 0.530 -6.889 1.00 0.00 O ATOM 0 HA TYR A 27 7.908 -1.878 -2.651 1.00 0.00 H new ATOM 0 HB2 TYR A 27 5.558 -2.486 -1.675 1.00 0.00 H new ATOM 0 HB3 TYR A 27 5.541 -0.865 -1.010 1.00 0.00 H new ATOM 0 HD1 TYR A 27 6.167 1.075 -2.786 1.00 0.00 H new ATOM 0 HD2 TYR A 27 4.775 -2.800 -3.873 1.00 0.00 H new ATOM 0 HE1 TYR A 27 5.479 1.932 -4.976 1.00 0.00 H new ATOM 0 HE2 TYR A 27 4.090 -1.933 -6.060 1.00 0.00 H new ATOM 0 HH TYR A 27 3.961 -0.200 -7.413 1.00 0.00 H new ATOM 79 N LYS A 28 7.887 0.358 -0.256 1.00 0.00 N ATOM 80 CA LYS A 28 8.397 1.715 0.111 1.00 0.00 C ATOM 81 C LYS A 28 9.912 1.624 0.380 1.00 0.00 C ATOM 82 O LYS A 28 10.689 2.410 -0.134 1.00 0.00 O ATOM 83 CB LYS A 28 7.577 2.175 1.357 1.00 0.00 C ATOM 84 CG LYS A 28 7.990 3.597 1.813 1.00 0.00 C ATOM 85 CD LYS A 28 9.243 3.525 2.698 1.00 0.00 C ATOM 86 CE LYS A 28 9.863 4.898 2.767 1.00 0.00 C ATOM 87 NZ LYS A 28 11.222 4.719 3.356 1.00 0.00 N ATOM 0 H LYS A 28 7.403 -0.139 0.492 1.00 0.00 H new ATOM 0 HA LYS A 28 8.270 2.449 -0.684 1.00 0.00 H new ATOM 0 HB2 LYS A 28 6.513 2.162 1.119 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.729 1.471 2.175 1.00 0.00 H new ATOM 0 HG2 LYS A 28 8.186 4.224 0.943 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.173 4.062 2.364 1.00 0.00 H new ATOM 0 HD2 LYS A 28 8.981 3.178 3.697 1.00 0.00 H new ATOM 0 HD3 LYS A 28 9.955 2.809 2.288 1.00 0.00 H new ATOM 0 HE2 LYS A 28 9.926 5.346 1.775 1.00 0.00 H new ATOM 0 HE3 LYS A 28 9.259 5.566 3.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 11.695 5.643 3.425 1.00 0.00 H new ATOM 99 N ASN A 29 10.276 0.664 1.195 1.00 0.00 N ATOM 100 CA ASN A 29 11.692 0.340 1.632 1.00 0.00 C ATOM 101 C ASN A 29 12.822 0.248 0.573 1.00 0.00 C ATOM 102 O ASN A 29 13.896 -0.244 0.860 1.00 0.00 O ATOM 103 CB ASN A 29 11.659 -1.002 2.399 1.00 0.00 C ATOM 104 CG ASN A 29 10.676 -0.935 3.566 1.00 0.00 C ATOM 105 OD1 ASN A 29 9.529 -0.577 3.399 1.00 0.00 O ATOM 106 ND2 ASN A 29 11.063 -1.267 4.758 1.00 0.00 N ATOM 0 H ASN A 29 9.592 0.034 1.614 1.00 0.00 H new ATOM 0 HA ASN A 29 11.970 1.218 2.216 1.00 0.00 H new ATOM 0 HB2 ASN A 29 11.372 -1.806 1.722 1.00 0.00 H new ATOM 0 HB3 ASN A 29 12.656 -1.238 2.770 1.00 0.00 H new ATOM 0 HD21 ASN A 29 10.407 -1.225 5.538 1.00 0.00 H new ATOM 0 HD22 ASN A 29 12.024 -1.570 4.916 1.00 0.00 H new ATOM 113 N LEU A 30 12.536 0.722 -0.599 1.00 0.00 N ATOM 114 CA LEU A 30 13.442 0.760 -1.790 1.00 0.00 C ATOM 115 C LEU A 30 13.923 2.199 -1.770 1.00 0.00 C ATOM 116 O LEU A 30 15.105 2.472 -1.811 1.00 0.00 O ATOM 117 CB LEU A 30 12.625 0.462 -3.054 1.00 0.00 C ATOM 118 CG LEU A 30 11.602 -0.649 -2.745 1.00 0.00 C ATOM 119 CD1 LEU A 30 10.774 -0.915 -4.004 1.00 0.00 C ATOM 120 CD2 LEU A 30 12.288 -1.964 -2.299 1.00 0.00 C ATOM 0 H LEU A 30 11.621 1.125 -0.801 1.00 0.00 H new ATOM 0 HA LEU A 30 14.257 0.036 -1.775 1.00 0.00 H new ATOM 0 HB2 LEU A 30 12.111 1.363 -3.390 1.00 0.00 H new ATOM 0 HB3 LEU A 30 13.285 0.150 -3.863 1.00 0.00 H new ATOM 0 HG LEU A 30 10.970 -0.311 -1.923 1.00 0.00 H new ATOM 0 HD11 LEU A 30 10.045 -1.700 -3.801 1.00 0.00 H new ATOM 0 HD12 LEU A 30 10.254 -0.003 -4.297 1.00 0.00 H new ATOM 0 HD13 LEU A 30 11.433 -1.232 -4.812 1.00 0.00 H new ATOM 0 HD21 LEU A 30 11.529 -2.718 -2.092 1.00 0.00 H new ATOM 0 HD22 LEU A 30 12.945 -2.319 -3.093 1.00 0.00 H new ATOM 0 HD23 LEU A 30 12.873 -1.781 -1.398 1.00 0.00 H new ATOM 132 N LEU A 31 12.972 3.097 -1.695 1.00 0.00 N ATOM 133 CA LEU A 31 13.299 4.555 -1.656 1.00 0.00 C ATOM 134 C LEU A 31 14.311 4.751 -0.522 1.00 0.00 C ATOM 135 O LEU A 31 15.142 5.637 -0.538 1.00 0.00 O ATOM 136 CB LEU A 31 12.010 5.350 -1.381 1.00 0.00 C ATOM 137 CG LEU A 31 11.039 5.258 -2.589 1.00 0.00 C ATOM 138 CD1 LEU A 31 9.702 5.925 -2.193 1.00 0.00 C ATOM 139 CD2 LEU A 31 11.618 6.018 -3.809 1.00 0.00 C ATOM 0 H LEU A 31 11.976 2.880 -1.659 1.00 0.00 H new ATOM 0 HA LEU A 31 13.718 4.905 -2.600 1.00 0.00 H new ATOM 0 HB2 LEU A 31 11.522 4.963 -0.486 1.00 0.00 H new ATOM 0 HB3 LEU A 31 12.256 6.394 -1.184 1.00 0.00 H new ATOM 0 HG LEU A 31 10.896 4.210 -2.853 1.00 0.00 H new ATOM 0 HD11 LEU A 31 9.006 5.870 -3.030 1.00 0.00 H new ATOM 0 HD12 LEU A 31 9.277 5.407 -1.333 1.00 0.00 H new ATOM 0 HD13 LEU A 31 9.879 6.969 -1.936 1.00 0.00 H new ATOM 0 HD21 LEU A 31 10.925 5.943 -4.647 1.00 0.00 H new ATOM 0 HD22 LEU A 31 11.762 7.067 -3.549 1.00 0.00 H new ATOM 0 HD23 LEU A 31 12.575 5.579 -4.090 1.00 0.00 H new ATOM 151 N GLU A 32 14.206 3.877 0.446 1.00 0.00 N ATOM 152 CA GLU A 32 15.126 3.942 1.626 1.00 0.00 C ATOM 153 C GLU A 32 16.313 2.970 1.469 1.00 0.00 C ATOM 154 O GLU A 32 16.828 2.466 2.449 1.00 0.00 O ATOM 155 CB GLU A 32 14.309 3.597 2.924 1.00 0.00 C ATOM 156 CG GLU A 32 13.580 4.844 3.508 1.00 0.00 C ATOM 157 CD GLU A 32 12.301 5.121 2.738 1.00 0.00 C ATOM 158 OE1 GLU A 32 12.343 5.659 1.648 1.00 0.00 O ATOM 0 H GLU A 32 13.523 3.120 0.472 1.00 0.00 H new ATOM 0 HA GLU A 32 15.537 4.949 1.698 1.00 0.00 H new ATOM 0 HB2 GLU A 32 13.576 2.823 2.695 1.00 0.00 H new ATOM 0 HB3 GLU A 32 14.982 3.186 3.677 1.00 0.00 H new ATOM 0 HG2 GLU A 32 13.349 4.678 4.560 1.00 0.00 H new ATOM 0 HG3 GLU A 32 14.237 5.713 3.459 1.00 0.00 H new ATOM 165 N ARG A 33 16.725 2.732 0.250 1.00 0.00 N ATOM 166 CA ARG A 33 17.872 1.799 0.010 1.00 0.00 C ATOM 167 C ARG A 33 19.213 2.470 -0.259 1.00 0.00 C ATOM 168 O ARG A 33 20.185 1.745 -0.304 1.00 0.00 O ATOM 169 CB ARG A 33 17.518 0.856 -1.175 1.00 0.00 C ATOM 170 CG ARG A 33 16.467 -0.168 -0.730 1.00 0.00 C ATOM 171 CD ARG A 33 16.964 -1.113 0.389 1.00 0.00 C ATOM 172 NE ARG A 33 18.232 -1.800 -0.064 1.00 0.00 N ATOM 173 CZ ARG A 33 18.366 -3.105 -0.141 1.00 0.00 C ATOM 174 NH1 ARG A 33 17.384 -3.894 0.186 1.00 0.00 N ATOM 175 NH2 ARG A 33 19.501 -3.595 -0.550 1.00 0.00 N ATOM 0 H ARG A 33 16.318 3.142 -0.591 1.00 0.00 H new ATOM 0 HA ARG A 33 18.008 1.251 0.943 1.00 0.00 H new ATOM 0 HB2 ARG A 33 17.138 1.439 -2.014 1.00 0.00 H new ATOM 0 HB3 ARG A 33 18.414 0.343 -1.523 1.00 0.00 H new ATOM 0 HG2 ARG A 33 15.580 0.361 -0.381 1.00 0.00 H new ATOM 0 HG3 ARG A 33 16.164 -0.764 -1.591 1.00 0.00 H new ATOM 0 HD2 ARG A 33 17.149 -0.548 1.302 1.00 0.00 H new ATOM 0 HD3 ARG A 33 16.199 -1.853 0.622 1.00 0.00 H new ATOM 0 HE ARG A 33 19.028 -1.218 -0.324 1.00 0.00 H new ATOM 0 HH11 ARG A 33 16.499 -3.501 0.506 1.00 0.00 H new ATOM 0 HH12 ARG A 33 17.500 -4.905 0.122 1.00 0.00 H new ATOM 0 HH21 ARG A 33 20.265 -2.969 -0.803 1.00 0.00 H new ATOM 0 HH22 ARG A 33 19.626 -4.605 -0.617 1.00 0.00 H new ATOM 189 N GLN A 34 19.273 3.774 -0.432 1.00 0.00 N ATOM 190 CA GLN A 34 20.614 4.427 -0.688 1.00 0.00 C ATOM 191 C GLN A 34 21.647 3.901 0.329 1.00 0.00 C ATOM 192 O GLN A 34 22.810 3.738 0.030 1.00 0.00 O ATOM 193 CB GLN A 34 20.514 5.980 -0.560 1.00 0.00 C ATOM 194 CG GLN A 34 19.727 6.572 -1.762 1.00 0.00 C ATOM 195 CD GLN A 34 20.021 8.078 -1.853 1.00 0.00 C ATOM 196 OE1 GLN A 34 21.150 8.484 -2.020 1.00 0.00 O ATOM 197 NE2 GLN A 34 19.064 8.948 -1.751 1.00 0.00 N ATOM 0 H GLN A 34 18.473 4.407 -0.409 1.00 0.00 H new ATOM 0 HA GLN A 34 20.926 4.180 -1.703 1.00 0.00 H new ATOM 0 HB2 GLN A 34 20.017 6.243 0.374 1.00 0.00 H new ATOM 0 HB3 GLN A 34 21.513 6.413 -0.522 1.00 0.00 H new ATOM 0 HG2 GLN A 34 20.019 6.074 -2.686 1.00 0.00 H new ATOM 0 HG3 GLN A 34 18.658 6.403 -1.633 1.00 0.00 H new ATOM 0 HE21 GLN A 34 18.103 8.635 -1.610 1.00 0.00 H new ATOM 0 HE22 GLN A 34 19.272 9.945 -1.812 1.00 0.00 H new