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 HZ2 : 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= -0.324 (180deg=-0.324) USER MOD Single : A 29 ASN : amide:sc= -0.017 X(o=-0.017,f=-0.24) USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 58 N TYR A 27 7.939 -2.317 -0.318 1.00 0.00 N ATOM 59 CA TYR A 27 8.172 -1.352 -1.439 1.00 0.00 C ATOM 60 C TYR A 27 9.169 -0.322 -0.899 1.00 0.00 C ATOM 61 O TYR A 27 10.251 -0.152 -1.422 1.00 0.00 O ATOM 62 CB TYR A 27 6.807 -0.715 -1.816 1.00 0.00 C ATOM 63 CG TYR A 27 6.859 -0.080 -3.217 1.00 0.00 C ATOM 64 CD1 TYR A 27 7.541 1.097 -3.464 1.00 0.00 C ATOM 65 CD2 TYR A 27 6.204 -0.697 -4.268 1.00 0.00 C ATOM 66 CE1 TYR A 27 7.565 1.644 -4.734 1.00 0.00 C ATOM 67 CE2 TYR A 27 6.231 -0.149 -5.532 1.00 0.00 C ATOM 68 CZ TYR A 27 6.908 1.021 -5.776 1.00 0.00 C ATOM 69 OH TYR A 27 6.911 1.542 -7.051 1.00 0.00 O ATOM 0 HA TYR A 27 8.575 -1.812 -2.341 1.00 0.00 H new ATOM 0 HB2 TYR A 27 6.027 -1.476 -1.787 1.00 0.00 H new ATOM 0 HB3 TYR A 27 6.540 0.043 -1.080 1.00 0.00 H new ATOM 0 HD1 TYR A 27 8.060 1.594 -2.658 1.00 0.00 H new ATOM 0 HD2 TYR A 27 5.666 -1.618 -4.096 1.00 0.00 H new ATOM 0 HE1 TYR A 27 8.101 2.564 -4.912 1.00 0.00 H new ATOM 0 HE2 TYR A 27 5.714 -0.645 -6.340 1.00 0.00 H new ATOM 0 HH TYR A 27 6.394 0.958 -7.644 1.00 0.00 H new ATOM 79 N LYS A 28 8.766 0.341 0.155 1.00 0.00 N ATOM 80 CA LYS A 28 9.610 1.387 0.829 1.00 0.00 C ATOM 81 C LYS A 28 11.088 0.934 0.887 1.00 0.00 C ATOM 82 O LYS A 28 12.007 1.721 0.748 1.00 0.00 O ATOM 83 CB LYS A 28 9.055 1.628 2.262 1.00 0.00 C ATOM 84 CG LYS A 28 9.119 3.148 2.579 1.00 0.00 C ATOM 85 CD LYS A 28 8.807 3.424 4.062 1.00 0.00 C ATOM 86 CE LYS A 28 9.908 2.827 4.944 1.00 0.00 C ATOM 87 NZ LYS A 28 11.224 3.277 4.383 1.00 0.00 N ATOM 0 H LYS A 28 7.856 0.198 0.594 1.00 0.00 H new ATOM 0 HA LYS A 28 9.568 2.316 0.260 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.027 1.271 2.333 1.00 0.00 H new ATOM 0 HB3 LYS A 28 9.638 1.066 2.991 1.00 0.00 H new ATOM 0 HG2 LYS A 28 10.110 3.531 2.336 1.00 0.00 H new ATOM 0 HG3 LYS A 28 8.408 3.683 1.950 1.00 0.00 H new ATOM 0 HD2 LYS A 28 8.733 4.498 4.234 1.00 0.00 H new ATOM 0 HD3 LYS A 28 7.842 2.992 4.327 1.00 0.00 H new ATOM 0 HE2 LYS A 28 9.796 3.160 5.976 1.00 0.00 H new ATOM 0 HE3 LYS A 28 9.846 1.739 4.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 11.998 2.889 4.959 1.00 0.00 H new ATOM 99 N ASN A 29 11.257 -0.346 1.111 1.00 0.00 N ATOM 100 CA ASN A 29 12.618 -0.984 1.192 1.00 0.00 C ATOM 101 C ASN A 29 13.672 -0.432 0.232 1.00 0.00 C ATOM 102 O ASN A 29 14.841 -0.280 0.539 1.00 0.00 O ATOM 103 CB ASN A 29 12.488 -2.518 0.950 1.00 0.00 C ATOM 104 CG ASN A 29 12.085 -3.205 2.257 1.00 0.00 C ATOM 105 OD1 ASN A 29 12.703 -2.997 3.277 1.00 0.00 O ATOM 106 ND2 ASN A 29 11.080 -4.029 2.297 1.00 0.00 N ATOM 0 H ASN A 29 10.485 -0.999 1.246 1.00 0.00 H new ATOM 0 HA ASN A 29 12.975 -0.745 2.194 1.00 0.00 H new ATOM 0 HB2 ASN A 29 11.744 -2.714 0.178 1.00 0.00 H new ATOM 0 HB3 ASN A 29 13.434 -2.922 0.590 1.00 0.00 H new ATOM 0 HD21 ASN A 29 10.828 -4.484 3.175 1.00 0.00 H new ATOM 0 HD22 ASN A 29 10.544 -4.221 1.451 1.00 0.00 H new ATOM 113 N LEU A 30 13.120 -0.159 -0.905 1.00 0.00 N ATOM 114 CA LEU A 30 13.808 0.398 -2.130 1.00 0.00 C ATOM 115 C LEU A 30 14.129 1.848 -1.826 1.00 0.00 C ATOM 116 O LEU A 30 15.264 2.275 -1.887 1.00 0.00 O ATOM 117 CB LEU A 30 12.841 0.285 -3.325 1.00 0.00 C ATOM 118 CG LEU A 30 12.267 -1.150 -3.376 1.00 0.00 C ATOM 119 CD1 LEU A 30 11.114 -1.198 -4.390 1.00 0.00 C ATOM 120 CD2 LEU A 30 13.344 -2.168 -3.803 1.00 0.00 C ATOM 0 H LEU A 30 12.123 -0.310 -1.061 1.00 0.00 H new ATOM 0 HA LEU A 30 14.722 -0.142 -2.377 1.00 0.00 H new ATOM 0 HB2 LEU A 30 12.033 1.010 -3.225 1.00 0.00 H new ATOM 0 HB3 LEU A 30 13.363 0.515 -4.254 1.00 0.00 H new ATOM 0 HG LEU A 30 11.915 -1.411 -2.378 1.00 0.00 H new ATOM 0 HD11 LEU A 30 10.706 -2.208 -4.429 1.00 0.00 H new ATOM 0 HD12 LEU A 30 10.332 -0.502 -4.085 1.00 0.00 H new ATOM 0 HD13 LEU A 30 11.485 -0.918 -5.376 1.00 0.00 H new ATOM 0 HD21 LEU A 30 12.910 -3.167 -3.829 1.00 0.00 H new ATOM 0 HD22 LEU A 30 13.718 -1.908 -4.793 1.00 0.00 H new ATOM 0 HD23 LEU A 30 14.167 -2.149 -3.088 1.00 0.00 H new ATOM 132 N LEU A 31 13.100 2.575 -1.490 1.00 0.00 N ATOM 133 CA LEU A 31 13.287 4.020 -1.155 1.00 0.00 C ATOM 134 C LEU A 31 14.310 4.034 -0.006 1.00 0.00 C ATOM 135 O LEU A 31 15.008 4.994 0.244 1.00 0.00 O ATOM 136 CB LEU A 31 11.936 4.629 -0.689 1.00 0.00 C ATOM 137 CG LEU A 31 10.855 4.577 -1.814 1.00 0.00 C ATOM 138 CD1 LEU A 31 9.510 5.098 -1.242 1.00 0.00 C ATOM 139 CD2 LEU A 31 11.266 5.492 -2.991 1.00 0.00 C ATOM 0 H LEU A 31 12.140 2.235 -1.432 1.00 0.00 H new ATOM 0 HA LEU A 31 13.629 4.606 -2.008 1.00 0.00 H new ATOM 0 HB2 LEU A 31 11.576 4.087 0.186 1.00 0.00 H new ATOM 0 HB3 LEU A 31 12.091 5.663 -0.382 1.00 0.00 H new ATOM 0 HG LEU A 31 10.757 3.550 -2.165 1.00 0.00 H new ATOM 0 HD11 LEU A 31 8.747 5.066 -2.020 1.00 0.00 H new ATOM 0 HD12 LEU A 31 9.202 4.470 -0.406 1.00 0.00 H new ATOM 0 HD13 LEU A 31 9.634 6.125 -0.898 1.00 0.00 H new ATOM 0 HD21 LEU A 31 10.504 5.448 -3.770 1.00 0.00 H new ATOM 0 HD22 LEU A 31 11.364 6.518 -2.637 1.00 0.00 H new ATOM 0 HD23 LEU A 31 12.220 5.156 -3.397 1.00 0.00 H new ATOM 151 N GLU A 32 14.369 2.918 0.681 1.00 0.00 N ATOM 152 CA GLU A 32 15.310 2.779 1.829 1.00 0.00 C ATOM 153 C GLU A 32 16.586 1.999 1.455 1.00 0.00 C ATOM 154 O GLU A 32 17.136 1.270 2.262 1.00 0.00 O ATOM 155 CB GLU A 32 14.482 2.110 2.949 1.00 0.00 C ATOM 156 CG GLU A 32 13.364 3.132 3.369 1.00 0.00 C ATOM 157 CD GLU A 32 12.105 2.441 3.882 1.00 0.00 C ATOM 158 OE1 GLU A 32 11.966 1.233 3.808 1.00 0.00 O ATOM 0 H GLU A 32 13.800 2.093 0.491 1.00 0.00 H new ATOM 0 HA GLU A 32 15.697 3.744 2.157 1.00 0.00 H new ATOM 0 HB2 GLU A 32 14.040 1.178 2.597 1.00 0.00 H new ATOM 0 HB3 GLU A 32 15.116 1.861 3.800 1.00 0.00 H new ATOM 0 HG2 GLU A 32 13.753 3.793 4.143 1.00 0.00 H new ATOM 0 HG3 GLU A 32 13.108 3.758 2.514 1.00 0.00 H new ATOM 165 N ARG A 33 16.991 2.171 0.220 1.00 0.00 N ATOM 166 CA ARG A 33 18.229 1.512 -0.320 1.00 0.00 C ATOM 167 C ARG A 33 19.363 2.553 -0.359 1.00 0.00 C ATOM 168 O ARG A 33 20.419 2.345 0.212 1.00 0.00 O ATOM 169 CB ARG A 33 17.940 0.947 -1.752 1.00 0.00 C ATOM 170 CG ARG A 33 17.027 -0.279 -1.710 1.00 0.00 C ATOM 171 CD ARG A 33 17.599 -1.500 -0.950 1.00 0.00 C ATOM 172 NE ARG A 33 17.504 -1.166 0.507 1.00 0.00 N ATOM 173 CZ ARG A 33 18.403 -1.492 1.398 1.00 0.00 C ATOM 174 NH1 ARG A 33 19.450 -2.189 1.060 1.00 0.00 N ATOM 175 NH2 ARG A 33 18.195 -1.098 2.616 1.00 0.00 N ATOM 0 H ARG A 33 16.503 2.757 -0.457 1.00 0.00 H new ATOM 0 HA ARG A 33 18.529 0.681 0.319 1.00 0.00 H new ATOM 0 HB2 ARG A 33 17.477 1.723 -2.361 1.00 0.00 H new ATOM 0 HB3 ARG A 33 18.881 0.682 -2.234 1.00 0.00 H new ATOM 0 HG2 ARG A 33 16.082 0.007 -1.247 1.00 0.00 H new ATOM 0 HG3 ARG A 33 16.803 -0.580 -2.733 1.00 0.00 H new ATOM 0 HD2 ARG A 33 17.033 -2.402 -1.180 1.00 0.00 H new ATOM 0 HD3 ARG A 33 18.633 -1.690 -1.239 1.00 0.00 H new ATOM 0 HE ARG A 33 16.684 -0.650 0.825 1.00 0.00 H new ATOM 0 HH11 ARG A 33 19.574 -2.486 0.092 1.00 0.00 H new ATOM 0 HH12 ARG A 33 20.146 -2.438 1.763 1.00 0.00 H new ATOM 0 HH21 ARG A 33 17.359 -0.559 2.842 1.00 0.00 H new ATOM 0 HH22 ARG A 33 18.867 -1.327 3.348 1.00 0.00 H new ATOM 189 N GLN A 34 19.100 3.642 -1.041 1.00 0.00 N ATOM 190 CA GLN A 34 20.077 4.771 -1.189 1.00 0.00 C ATOM 191 C GLN A 34 20.982 4.965 0.035 1.00 0.00 C ATOM 192 O GLN A 34 22.184 4.832 -0.052 1.00 0.00 O ATOM 193 CB GLN A 34 19.272 6.070 -1.481 1.00 0.00 C ATOM 194 CG GLN A 34 18.806 6.089 -2.968 1.00 0.00 C ATOM 195 CD GLN A 34 17.837 7.259 -3.176 1.00 0.00 C ATOM 196 OE1 GLN A 34 16.750 7.257 -2.637 1.00 0.00 O ATOM 197 NE2 GLN A 34 18.170 8.267 -3.929 1.00 0.00 N ATOM 0 H GLN A 34 18.214 3.801 -1.520 1.00 0.00 H new ATOM 0 HA GLN A 34 20.749 4.528 -2.012 1.00 0.00 H new ATOM 0 HB2 GLN A 34 18.407 6.127 -0.820 1.00 0.00 H new ATOM 0 HB3 GLN A 34 19.890 6.944 -1.274 1.00 0.00 H new ATOM 0 HG2 GLN A 34 19.666 6.191 -3.630 1.00 0.00 H new ATOM 0 HG3 GLN A 34 18.318 5.148 -3.221 1.00 0.00 H new ATOM 0 HE21 GLN A 34 19.081 8.282 -4.388 1.00 0.00 H new ATOM 0 HE22 GLN A 34 17.520 9.042 -4.060 1.00 0.00 H new