USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 97 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 Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 ASN : amide:sc= -8.66! C(o=-8.7!,f=-4!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 5 8.802 0.719 6.186 1.00 0.00 N ATOM 60 CA LEU A 5 8.730 1.524 4.936 1.00 0.00 C ATOM 61 C LEU A 5 10.110 2.129 4.663 1.00 0.00 C ATOM 62 O LEU A 5 10.471 2.403 3.535 1.00 0.00 O ATOM 63 CB LEU A 5 7.682 2.639 5.122 1.00 0.00 C ATOM 64 CG LEU A 5 8.014 3.847 4.240 1.00 0.00 C ATOM 65 CD1 LEU A 5 8.007 3.443 2.762 1.00 0.00 C ATOM 66 CD2 LEU A 5 6.963 4.936 4.467 1.00 0.00 C ATOM 0 HA LEU A 5 8.439 0.900 4.091 1.00 0.00 H new ATOM 0 HB2 LEU A 5 6.692 2.260 4.870 1.00 0.00 H new ATOM 0 HB3 LEU A 5 7.650 2.944 6.168 1.00 0.00 H new ATOM 0 HG LEU A 5 9.005 4.218 4.502 1.00 0.00 H new ATOM 0 HD11 LEU A 5 8.244 4.311 2.147 1.00 0.00 H new ATOM 0 HD12 LEU A 5 8.751 2.664 2.594 1.00 0.00 H new ATOM 0 HD13 LEU A 5 7.020 3.066 2.493 1.00 0.00 H new ATOM 0 HD21 LEU A 5 7.193 5.799 3.842 1.00 0.00 H new ATOM 0 HD22 LEU A 5 5.978 4.551 4.205 1.00 0.00 H new ATOM 0 HD23 LEU A 5 6.969 5.235 5.515 1.00 0.00 H new ATOM 78 N ALA A 6 10.889 2.332 5.691 1.00 0.00 N ATOM 79 CA ALA A 6 12.251 2.917 5.486 1.00 0.00 C ATOM 80 C ALA A 6 13.205 1.823 5.005 1.00 0.00 C ATOM 81 O ALA A 6 14.050 2.054 4.164 1.00 0.00 O ATOM 82 CB ALA A 6 12.783 3.516 6.795 1.00 0.00 C ATOM 0 H ALA A 6 10.646 2.121 6.659 1.00 0.00 H new ATOM 0 HA ALA A 6 12.184 3.708 4.740 1.00 0.00 H new ATOM 0 HB1 ALA A 6 13.774 3.937 6.626 1.00 0.00 H new ATOM 0 HB2 ALA A 6 12.109 4.302 7.136 1.00 0.00 H new ATOM 0 HB3 ALA A 6 12.844 2.736 7.554 1.00 0.00 H new ATOM 105 N LYS A 8 12.549 -0.518 3.125 1.00 0.00 N ATOM 106 CA LYS A 8 12.265 -0.782 1.686 1.00 0.00 C ATOM 107 C LYS A 8 12.760 0.394 0.836 1.00 0.00 C ATOM 108 O LYS A 8 13.079 0.237 -0.326 1.00 0.00 O ATOM 109 CB LYS A 8 10.760 -0.964 1.482 1.00 0.00 C ATOM 110 CG LYS A 8 10.315 -2.288 2.108 1.00 0.00 C ATOM 111 CD LYS A 8 8.934 -2.674 1.570 1.00 0.00 C ATOM 112 CE LYS A 8 7.882 -1.692 2.091 1.00 0.00 C ATOM 113 NZ LYS A 8 6.541 -2.082 1.570 1.00 0.00 N1+ ATOM 0 HA LYS A 8 12.783 -1.691 1.380 1.00 0.00 H new ATOM 0 HB2 LYS A 8 10.218 -0.135 1.936 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.523 -0.955 0.418 1.00 0.00 H new ATOM 0 HG2 LYS A 8 11.038 -3.071 1.878 1.00 0.00 H new ATOM 0 HG3 LYS A 8 10.280 -2.195 3.193 1.00 0.00 H new ATOM 0 HD2 LYS A 8 8.943 -2.667 0.480 1.00 0.00 H new ATOM 0 HD3 LYS A 8 8.683 -3.688 1.880 1.00 0.00 H new ATOM 0 HE2 LYS A 8 7.875 -1.693 3.181 1.00 0.00 H new ATOM 0 HE3 LYS A 8 8.127 -0.678 1.775 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 5.824 -1.416 1.923 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 6.553 -2.060 0.530 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 6.309 -3.043 1.893 1.00 0.00 H new ATOM 127 N ALA A 9 12.825 1.572 1.400 1.00 0.00 N ATOM 128 CA ALA A 9 13.298 2.747 0.616 1.00 0.00 C ATOM 129 C ALA A 9 14.828 2.788 0.622 1.00 0.00 C ATOM 130 O ALA A 9 15.462 2.816 -0.414 1.00 0.00 O ATOM 131 CB ALA A 9 12.753 4.030 1.246 1.00 0.00 C ATOM 0 H ALA A 9 12.571 1.769 2.368 1.00 0.00 H new ATOM 0 HA ALA A 9 12.943 2.663 -0.411 1.00 0.00 H new ATOM 0 HB1 ALA A 9 13.098 4.891 0.674 1.00 0.00 H new ATOM 0 HB2 ALA A 9 11.663 4.004 1.241 1.00 0.00 H new ATOM 0 HB3 ALA A 9 13.109 4.111 2.273 1.00 0.00 H new ATOM 137 N ALA A 10 15.426 2.799 1.783 1.00 0.00 N ATOM 138 CA ALA A 10 16.915 2.845 1.857 1.00 0.00 C ATOM 139 C ALA A 10 17.512 1.661 1.092 1.00 0.00 C ATOM 140 O ALA A 10 18.509 1.790 0.407 1.00 0.00 O ATOM 141 CB ALA A 10 17.354 2.777 3.322 1.00 0.00 C ATOM 0 H ALA A 10 14.948 2.778 2.684 1.00 0.00 H new ATOM 0 HA ALA A 10 17.267 3.775 1.410 1.00 0.00 H new ATOM 0 HB1 ALA A 10 18.442 2.810 3.378 1.00 0.00 H new ATOM 0 HB2 ALA A 10 16.937 3.624 3.867 1.00 0.00 H new ATOM 0 HB3 ALA A 10 16.996 1.848 3.766 1.00 0.00 H new ATOM 164 N PHE A 12 16.089 -0.171 -1.472 1.00 0.00 N ATOM 165 CA PHE A 12 15.909 0.043 -2.959 1.00 0.00 C ATOM 166 C PHE A 12 17.064 0.922 -3.438 1.00 0.00 C ATOM 167 O PHE A 12 17.523 0.807 -4.557 1.00 0.00 O ATOM 168 CB PHE A 12 14.562 0.732 -3.319 1.00 0.00 C ATOM 169 CG PHE A 12 14.561 1.065 -4.811 1.00 0.00 C ATOM 170 CD1 PHE A 12 15.262 2.189 -5.292 1.00 0.00 C ATOM 171 CD2 PHE A 12 13.859 0.254 -5.722 1.00 0.00 C ATOM 172 CE1 PHE A 12 15.257 2.490 -6.659 1.00 0.00 C ATOM 173 CE2 PHE A 12 13.860 0.562 -7.087 1.00 0.00 C ATOM 174 CZ PHE A 12 14.557 1.678 -7.555 1.00 0.00 C ATOM 0 HA PHE A 12 15.900 -0.932 -3.446 1.00 0.00 H new ATOM 0 HB2 PHE A 12 13.726 0.075 -3.079 1.00 0.00 H new ATOM 0 HB3 PHE A 12 14.433 1.640 -2.730 1.00 0.00 H new ATOM 0 HD1 PHE A 12 15.805 2.820 -4.604 1.00 0.00 H new ATOM 0 HD2 PHE A 12 13.317 -0.610 -5.366 1.00 0.00 H new ATOM 0 HE1 PHE A 12 15.796 3.353 -7.022 1.00 0.00 H new ATOM 0 HE2 PHE A 12 13.320 -0.065 -7.781 1.00 0.00 H new ATOM 0 HZ PHE A 12 14.555 1.913 -8.609 1.00 0.00 H new ATOM 184 N ALA A 13 17.549 1.791 -2.589 1.00 0.00 N ATOM 185 CA ALA A 13 18.694 2.665 -2.998 1.00 0.00 C ATOM 186 C ALA A 13 19.897 1.779 -3.342 1.00 0.00 C ATOM 187 O ALA A 13 20.434 1.844 -4.429 1.00 0.00 O ATOM 188 CB ALA A 13 19.079 3.622 -1.859 1.00 0.00 C ATOM 0 H ALA A 13 17.207 1.934 -1.639 1.00 0.00 H new ATOM 0 HA ALA A 13 18.397 3.256 -3.864 1.00 0.00 H new ATOM 0 HB1 ALA A 13 19.913 4.248 -2.176 1.00 0.00 H new ATOM 0 HB2 ALA A 13 18.226 4.253 -1.610 1.00 0.00 H new ATOM 0 HB3 ALA A 13 19.372 3.045 -0.982 1.00 0.00 H new ATOM 194 N ARG A 14 20.324 0.947 -2.426 1.00 0.00 N ATOM 195 CA ARG A 14 21.486 0.060 -2.713 1.00 0.00 C ATOM 196 C ARG A 14 21.309 -0.580 -4.095 1.00 0.00 C ATOM 197 O ARG A 14 22.229 -0.634 -4.885 1.00 0.00 O ATOM 198 CB ARG A 14 21.559 -1.041 -1.652 1.00 0.00 C ATOM 199 CG ARG A 14 21.557 -0.415 -0.254 1.00 0.00 C ATOM 200 CD ARG A 14 22.907 0.256 0.012 1.00 0.00 C ATOM 201 NE ARG A 14 22.951 0.737 1.423 1.00 0.00 N ATOM 202 CZ ARG A 14 22.784 -0.107 2.404 1.00 0.00 C ATOM 203 NH1 ARG A 14 21.714 -0.038 3.150 1.00 0.00 N1+ ATOM 204 NH2 ARG A 14 23.686 -1.018 2.641 1.00 0.00 N ATOM 0 H ARG A 14 19.918 0.845 -1.496 1.00 0.00 H new ATOM 0 HA ARG A 14 22.405 0.647 -2.696 1.00 0.00 H new ATOM 0 HB2 ARG A 14 20.712 -1.718 -1.758 1.00 0.00 H new ATOM 0 HB3 ARG A 14 22.462 -1.635 -1.793 1.00 0.00 H new ATOM 0 HG2 ARG A 14 20.754 0.317 -0.174 1.00 0.00 H new ATOM 0 HG3 ARG A 14 21.366 -1.181 0.498 1.00 0.00 H new ATOM 0 HD2 ARG A 14 23.718 -0.449 -0.169 1.00 0.00 H new ATOM 0 HD3 ARG A 14 23.052 1.091 -0.673 1.00 0.00 H new ATOM 0 HE ARG A 14 23.111 1.725 1.621 1.00 0.00 H new ATOM 0 HH11 ARG A 14 21.009 0.676 2.966 1.00 0.00 H new ATOM 0 HH12 ARG A 14 21.584 -0.698 3.917 1.00 0.00 H new ATOM 0 HH21 ARG A 14 24.522 -1.071 2.060 1.00 0.00 H new ATOM 0 HH22 ARG A 14 23.555 -1.678 3.408 1.00 0.00 H new ATOM 235 N LEU A 16 19.857 0.631 -6.457 1.00 0.00 N ATOM 236 CA LEU A 16 19.948 1.723 -7.468 1.00 0.00 C ATOM 237 C LEU A 16 21.408 1.896 -7.897 1.00 0.00 C ATOM 238 O LEU A 16 21.698 2.301 -9.005 1.00 0.00 O ATOM 239 CB LEU A 16 19.438 3.030 -6.857 1.00 0.00 C ATOM 240 CG LEU A 16 18.982 3.976 -7.970 1.00 0.00 C ATOM 241 CD1 LEU A 16 18.307 5.203 -7.354 1.00 0.00 C ATOM 242 CD2 LEU A 16 20.194 4.424 -8.791 1.00 0.00 C ATOM 0 HA LEU A 16 19.340 1.468 -8.336 1.00 0.00 H new ATOM 0 HB2 LEU A 16 18.610 2.826 -6.178 1.00 0.00 H new ATOM 0 HB3 LEU A 16 20.226 3.499 -6.268 1.00 0.00 H new ATOM 0 HG LEU A 16 18.275 3.457 -8.617 1.00 0.00 H new ATOM 0 HD11 LEU A 16 17.982 5.876 -8.147 1.00 0.00 H new ATOM 0 HD12 LEU A 16 17.443 4.888 -6.769 1.00 0.00 H new ATOM 0 HD13 LEU A 16 19.014 5.720 -6.706 1.00 0.00 H new ATOM 0 HD21 LEU A 16 19.868 5.098 -9.583 1.00 0.00 H new ATOM 0 HD22 LEU A 16 20.901 4.942 -8.143 1.00 0.00 H new ATOM 0 HD23 LEU A 16 20.677 3.552 -9.232 1.00 0.00 H new ATOM 254 N ALA A 17 22.330 1.594 -7.025 1.00 0.00 N ATOM 255 CA ALA A 17 23.771 1.745 -7.377 1.00 0.00 C ATOM 256 C ALA A 17 24.233 0.528 -8.180 1.00 0.00 C ATOM 257 O ALA A 17 25.150 0.609 -8.974 1.00 0.00 O ATOM 258 CB ALA A 17 24.596 1.851 -6.093 1.00 0.00 C ATOM 0 H ALA A 17 22.148 1.249 -6.083 1.00 0.00 H new ATOM 0 HA ALA A 17 23.907 2.646 -7.976 1.00 0.00 H new ATOM 0 HB1 ALA A 17 25.650 1.962 -6.346 1.00 0.00 H new ATOM 0 HB2 ALA A 17 24.268 2.718 -5.520 1.00 0.00 H new ATOM 0 HB3 ALA A 17 24.459 0.949 -5.497 1.00 0.00 H new ATOM 264 N ASN A 18 23.612 -0.598 -7.976 1.00 0.00 N ATOM 265 CA ASN A 18 24.029 -1.820 -8.729 1.00 0.00 C ATOM 266 C ASN A 18 23.424 -1.790 -10.136 1.00 0.00 C ATOM 267 O ASN A 18 23.617 -2.697 -10.923 1.00 0.00 O ATOM 268 CB ASN A 18 23.545 -3.075 -7.994 1.00 0.00 C ATOM 269 CG ASN A 18 23.447 -2.792 -6.492 1.00 0.00 C ATOM 270 OD1 ASN A 18 22.838 -3.548 -5.760 1.00 0.00 O ATOM 271 ND2 ASN A 18 24.029 -1.734 -5.996 1.00 0.00 N ATOM 0 H ASN A 18 22.838 -0.729 -7.325 1.00 0.00 H new ATOM 0 HA ASN A 18 25.116 -1.840 -8.800 1.00 0.00 H new ATOM 0 HB2 ASN A 18 22.573 -3.381 -8.380 1.00 0.00 H new ATOM 0 HB3 ASN A 18 24.233 -3.901 -8.174 1.00 0.00 H new ATOM 0 HD21 ASN A 18 23.972 -1.543 -4.996 1.00 0.00 H new ATOM 0 HD22 ASN A 18 24.540 -1.099 -6.609 1.00 0.00 H new ATOM 278 N TYR A 19 22.696 -0.757 -10.462 1.00 0.00 N ATOM 279 CA TYR A 19 22.083 -0.673 -11.813 1.00 0.00 C ATOM 280 C TYR A 19 22.864 0.328 -12.668 1.00 0.00 C ATOM 281 O TYR A 19 23.267 0.024 -13.773 1.00 0.00 O ATOM 282 CB TYR A 19 20.636 -0.206 -11.674 1.00 0.00 C ATOM 283 CG TYR A 19 20.184 0.414 -12.968 1.00 0.00 C ATOM 284 CD1 TYR A 19 20.205 -0.338 -14.146 1.00 0.00 C ATOM 285 CD2 TYR A 19 19.745 1.741 -12.988 1.00 0.00 C ATOM 286 CE1 TYR A 19 19.784 0.237 -15.349 1.00 0.00 C ATOM 287 CE2 TYR A 19 19.323 2.319 -14.192 1.00 0.00 C ATOM 288 CZ TYR A 19 19.342 1.565 -15.373 1.00 0.00 C ATOM 289 OH TYR A 19 18.927 2.132 -16.560 1.00 0.00 O ATOM 0 H TYR A 19 22.500 0.033 -9.848 1.00 0.00 H new ATOM 0 HA TYR A 19 22.110 -1.652 -12.292 1.00 0.00 H new ATOM 0 HB2 TYR A 19 19.994 -1.048 -11.418 1.00 0.00 H new ATOM 0 HB3 TYR A 19 20.552 0.517 -10.863 1.00 0.00 H new ATOM 0 HD1 TYR A 19 20.546 -1.363 -14.127 1.00 0.00 H new ATOM 0 HD2 TYR A 19 19.731 2.320 -12.076 1.00 0.00 H new ATOM 0 HE1 TYR A 19 19.800 -0.343 -16.260 1.00 0.00 H new ATOM 0 HE2 TYR A 19 18.984 3.344 -14.210 1.00 0.00 H new ATOM 0 HH TYR A 19 18.651 3.059 -16.401 1.00 0.00 H new