USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 106 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 1 GLU N :NH3+ 162:sc= -0.254 (180deg=-1) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ -139:sc= -3.31! (180deg=-6.43!) USER MOD Single : A 10 GLN : amide:sc= -4.57! C(o=-4.6!,f=-4.1!) USER MOD Single : A 11 LYS NZ :NH3+ 144:sc= 0.178 (180deg=-0.617) USER MOD ----------------------------------------------------------------- ATOM 7 N GLU A 1 6.216 0.545 -2.209 1.00 0.00 N ATOM 8 CA GLU A 1 7.104 1.064 -1.178 1.00 0.00 C ATOM 9 C GLU A 1 8.565 0.972 -1.623 1.00 0.00 C ATOM 10 O GLU A 1 9.474 0.947 -0.798 1.00 0.00 O ATOM 11 CB GLU A 1 6.900 0.262 0.106 1.00 0.00 C ATOM 12 CG GLU A 1 7.204 -1.217 -0.148 1.00 0.00 C ATOM 13 CD GLU A 1 6.983 -2.017 1.132 1.00 0.00 C ATOM 14 OE1 GLU A 1 5.870 -2.006 1.631 1.00 0.00 O ATOM 15 OE2 GLU A 1 7.931 -2.631 1.596 1.00 0.00 O ATOM 0 H1 GLU A 1 5.288 0.331 -1.792 1.00 0.00 H new ATOM 0 H2 GLU A 1 6.103 1.256 -2.960 1.00 0.00 H new ATOM 0 H3 GLU A 1 6.623 -0.323 -2.613 1.00 0.00 H new ATOM 0 HA GLU A 1 6.868 2.113 -1.002 1.00 0.00 H new ATOM 0 HB2 GLU A 1 7.550 0.646 0.892 1.00 0.00 H new ATOM 0 HB3 GLU A 1 5.874 0.376 0.457 1.00 0.00 H new ATOM 0 HG2 GLU A 1 6.562 -1.599 -0.942 1.00 0.00 H new ATOM 0 HG3 GLU A 1 8.233 -1.333 -0.487 1.00 0.00 H new ATOM 22 N ARG A 2 8.777 0.918 -2.936 1.00 0.00 N ATOM 23 CA ARG A 2 10.131 0.811 -3.489 1.00 0.00 C ATOM 24 C ARG A 2 10.980 2.002 -3.142 1.00 0.00 C ATOM 25 O ARG A 2 10.513 3.026 -2.648 1.00 0.00 O ATOM 26 CB ARG A 2 10.103 0.621 -5.021 1.00 0.00 C ATOM 27 CG ARG A 2 9.591 -0.777 -5.452 1.00 0.00 C ATOM 28 CD ARG A 2 8.344 -1.137 -4.679 1.00 0.00 C ATOM 29 NE ARG A 2 8.755 -1.404 -3.310 1.00 0.00 N ATOM 30 CZ ARG A 2 9.464 -2.487 -3.012 1.00 0.00 C ATOM 31 NH1 ARG A 2 9.634 -3.421 -3.908 1.00 0.00 N ATOM 32 NH2 ARG A 2 9.989 -2.615 -1.824 1.00 0.00 N ATOM 0 H ARG A 2 8.035 0.946 -3.636 1.00 0.00 H new ATOM 0 HA ARG A 2 10.579 -0.071 -3.032 1.00 0.00 H new ATOM 0 HB2 ARG A 2 9.466 1.387 -5.464 1.00 0.00 H new ATOM 0 HB3 ARG A 2 11.107 0.772 -5.418 1.00 0.00 H new ATOM 0 HG2 ARG A 2 9.379 -0.781 -6.521 1.00 0.00 H new ATOM 0 HG3 ARG A 2 10.364 -1.525 -5.278 1.00 0.00 H new ATOM 0 HD2 ARG A 2 7.621 -0.322 -4.713 1.00 0.00 H new ATOM 0 HD3 ARG A 2 7.860 -2.011 -5.114 1.00 0.00 H new ATOM 0 HE ARG A 2 8.496 -0.752 -2.570 1.00 0.00 H new ATOM 0 HH11 ARG A 2 9.223 -3.319 -4.836 1.00 0.00 H new ATOM 0 HH12 ARG A 2 10.178 -4.253 -3.680 1.00 0.00 H new ATOM 0 HH21 ARG A 2 9.855 -1.884 -1.126 1.00 0.00 H new ATOM 0 HH22 ARG A 2 10.534 -3.446 -1.594 1.00 0.00 H new ATOM 46 N PHE A 3 12.241 1.785 -3.405 1.00 0.00 N ATOM 47 CA PHE A 3 13.315 2.716 -3.177 1.00 0.00 C ATOM 48 C PHE A 3 13.910 2.533 -1.793 1.00 0.00 C ATOM 49 O PHE A 3 13.458 3.149 -0.822 1.00 0.00 O ATOM 50 CB PHE A 3 12.958 4.205 -3.366 1.00 0.00 C ATOM 51 CG PHE A 3 14.226 5.001 -3.101 1.00 0.00 C ATOM 52 CD1 PHE A 3 15.335 4.853 -3.944 1.00 0.00 C ATOM 53 CD2 PHE A 3 14.315 5.827 -1.974 1.00 0.00 C ATOM 54 CE1 PHE A 3 16.526 5.535 -3.662 1.00 0.00 C ATOM 55 CE2 PHE A 3 15.504 6.513 -1.694 1.00 0.00 C ATOM 56 CZ PHE A 3 16.610 6.365 -2.538 1.00 0.00 C ATOM 0 H PHE A 3 12.565 0.905 -3.806 1.00 0.00 H new ATOM 0 HA PHE A 3 14.037 2.472 -3.956 1.00 0.00 H new ATOM 0 HB2 PHE A 3 12.591 4.389 -4.376 1.00 0.00 H new ATOM 0 HB3 PHE A 3 12.165 4.502 -2.679 1.00 0.00 H new ATOM 0 HD1 PHE A 3 15.272 4.213 -4.812 1.00 0.00 H new ATOM 0 HD2 PHE A 3 13.464 5.936 -1.318 1.00 0.00 H new ATOM 0 HE1 PHE A 3 17.380 5.420 -4.313 1.00 0.00 H new ATOM 0 HE2 PHE A 3 15.567 7.155 -0.828 1.00 0.00 H new ATOM 0 HZ PHE A 3 17.528 6.891 -2.322 1.00 0.00 H new ATOM 66 N TYR A 4 14.933 1.700 -1.698 1.00 0.00 N ATOM 67 CA TYR A 4 15.561 1.485 -0.416 1.00 0.00 C ATOM 68 C TYR A 4 16.896 0.785 -0.597 1.00 0.00 C ATOM 69 O TYR A 4 17.121 0.108 -1.600 1.00 0.00 O ATOM 70 CB TYR A 4 14.605 0.644 0.427 1.00 0.00 C ATOM 71 CG TYR A 4 14.429 -0.689 -0.231 1.00 0.00 C ATOM 72 CD1 TYR A 4 15.444 -1.641 -0.135 1.00 0.00 C ATOM 73 CD2 TYR A 4 13.299 -0.940 -1.005 1.00 0.00 C ATOM 74 CE1 TYR A 4 15.326 -2.858 -0.796 1.00 0.00 C ATOM 75 CE2 TYR A 4 13.171 -2.158 -1.672 1.00 0.00 C ATOM 76 CZ TYR A 4 14.186 -3.124 -1.570 1.00 0.00 C ATOM 77 OH TYR A 4 14.064 -4.330 -2.229 1.00 0.00 O ATOM 0 H TYR A 4 15.335 1.176 -2.475 1.00 0.00 H new ATOM 0 HA TYR A 4 15.761 2.433 0.084 1.00 0.00 H new ATOM 0 HB2 TYR A 4 15.001 0.518 1.435 1.00 0.00 H new ATOM 0 HB3 TYR A 4 13.643 1.148 0.523 1.00 0.00 H new ATOM 0 HD1 TYR A 4 16.324 -1.432 0.455 1.00 0.00 H new ATOM 0 HD2 TYR A 4 12.523 -0.193 -1.089 1.00 0.00 H new ATOM 0 HE1 TYR A 4 16.109 -3.597 -0.714 1.00 0.00 H new ATOM 0 HE2 TYR A 4 12.292 -2.359 -2.267 1.00 0.00 H new ATOM 0 HH TYR A 4 13.215 -4.351 -2.718 1.00 0.00 H new ATOM 87 N GLU A 5 17.761 0.916 0.398 1.00 0.00 N ATOM 88 CA GLU A 5 19.064 0.259 0.372 1.00 0.00 C ATOM 89 C GLU A 5 19.090 -0.707 1.547 1.00 0.00 C ATOM 90 O GLU A 5 19.299 -0.305 2.692 1.00 0.00 O ATOM 91 CB GLU A 5 20.177 1.323 0.463 1.00 0.00 C ATOM 92 CG GLU A 5 21.576 0.689 0.387 1.00 0.00 C ATOM 93 CD GLU A 5 21.828 -0.236 1.570 1.00 0.00 C ATOM 94 OE1 GLU A 5 21.756 0.239 2.691 1.00 0.00 O ATOM 95 OE2 GLU A 5 22.089 -1.403 1.337 1.00 0.00 O ATOM 0 H GLU A 5 17.586 1.471 1.235 1.00 0.00 H new ATOM 0 HA GLU A 5 19.232 -0.291 -0.554 1.00 0.00 H new ATOM 0 HB2 GLU A 5 20.059 2.043 -0.347 1.00 0.00 H new ATOM 0 HB3 GLU A 5 20.078 1.875 1.398 1.00 0.00 H new ATOM 0 HG2 GLU A 5 21.674 0.129 -0.543 1.00 0.00 H new ATOM 0 HG3 GLU A 5 22.333 1.473 0.368 1.00 0.00 H new ATOM 102 N LYS A 6 18.835 -1.983 1.258 1.00 0.00 N ATOM 103 CA LYS A 6 18.785 -3.012 2.299 1.00 0.00 C ATOM 104 C LYS A 6 19.986 -3.937 2.200 1.00 0.00 C ATOM 105 O LYS A 6 20.283 -4.484 1.138 1.00 0.00 O ATOM 106 CB LYS A 6 17.486 -3.818 2.146 1.00 0.00 C ATOM 107 CG LYS A 6 17.402 -4.888 3.245 1.00 0.00 C ATOM 108 CD LYS A 6 16.074 -5.688 3.216 1.00 0.00 C ATOM 109 CE LYS A 6 15.861 -6.480 1.908 1.00 0.00 C ATOM 110 NZ LYS A 6 15.692 -5.575 0.738 1.00 0.00 N ATOM 0 H LYS A 6 18.660 -2.329 0.315 1.00 0.00 H new ATOM 0 HA LYS A 6 18.808 -2.531 3.277 1.00 0.00 H new ATOM 0 HB2 LYS A 6 16.625 -3.152 2.208 1.00 0.00 H new ATOM 0 HB3 LYS A 6 17.454 -4.290 1.164 1.00 0.00 H new ATOM 0 HG2 LYS A 6 18.238 -5.579 3.135 1.00 0.00 H new ATOM 0 HG3 LYS A 6 17.510 -4.410 4.218 1.00 0.00 H new ATOM 0 HD2 LYS A 6 16.058 -6.381 4.058 1.00 0.00 H new ATOM 0 HD3 LYS A 6 15.241 -4.999 3.354 1.00 0.00 H new ATOM 0 HE2 LYS A 6 16.713 -7.139 1.739 1.00 0.00 H new ATOM 0 HE3 LYS A 6 14.981 -7.116 2.007 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 14.941 -5.943 0.120 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 15.433 -4.624 1.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 16.584 -5.525 0.206 1.00 0.00 H new ATOM 154 N VAL A 9 18.572 -0.165 5.393 1.00 0.00 N ATOM 155 CA VAL A 9 19.172 -0.812 6.559 1.00 0.00 C ATOM 156 C VAL A 9 20.430 -1.639 6.208 1.00 0.00 C ATOM 157 O VAL A 9 20.352 -2.844 5.990 1.00 0.00 O ATOM 158 CB VAL A 9 18.111 -1.719 7.206 1.00 0.00 C ATOM 159 CG1 VAL A 9 17.605 -2.770 6.205 1.00 0.00 C ATOM 160 CG2 VAL A 9 18.715 -2.414 8.431 1.00 0.00 C ATOM 0 HA VAL A 9 19.499 -0.033 7.248 1.00 0.00 H new ATOM 0 HB VAL A 9 17.264 -1.104 7.512 1.00 0.00 H new ATOM 0 HG11 VAL A 9 16.856 -3.399 6.686 1.00 0.00 H new ATOM 0 HG12 VAL A 9 17.161 -2.269 5.345 1.00 0.00 H new ATOM 0 HG13 VAL A 9 18.439 -3.388 5.874 1.00 0.00 H new ATOM 0 HG21 VAL A 9 17.965 -3.057 8.891 1.00 0.00 H new ATOM 0 HG22 VAL A 9 19.570 -3.016 8.123 1.00 0.00 H new ATOM 0 HG23 VAL A 9 19.041 -1.664 9.151 1.00 0.00 H new ATOM 170 N GLN A 10 15.939 2.158 4.488 1.00 0.00 N ATOM 171 CA GLN A 10 17.223 1.501 4.239 1.00 0.00 C ATOM 172 C GLN A 10 17.832 0.946 5.523 1.00 0.00 C ATOM 173 O GLN A 10 17.612 1.483 6.609 1.00 0.00 O ATOM 174 CB GLN A 10 18.186 2.469 3.522 1.00 0.00 C ATOM 175 CG GLN A 10 18.296 3.801 4.277 1.00 0.00 C ATOM 176 CD GLN A 10 18.861 3.590 5.679 1.00 0.00 C ATOM 177 OE1 GLN A 10 19.972 3.084 5.831 1.00 0.00 O ATOM 178 NE2 GLN A 10 18.156 3.950 6.716 1.00 0.00 N ATOM 0 HA GLN A 10 17.048 0.647 3.584 1.00 0.00 H new ATOM 0 HB2 GLN A 10 19.172 2.012 3.440 1.00 0.00 H new ATOM 0 HB3 GLN A 10 17.834 2.651 2.507 1.00 0.00 H new ATOM 0 HG2 GLN A 10 18.937 4.486 3.722 1.00 0.00 H new ATOM 0 HG3 GLN A 10 17.313 4.268 4.344 1.00 0.00 H new ATOM 0 HE21 GLN A 10 17.235 4.369 6.586 1.00 0.00 H new ATOM 0 HE22 GLN A 10 18.526 3.812 7.657 1.00 0.00 H new ATOM 187 N LYS A 11 13.345 3.970 2.683 1.00 0.00 N ATOM 188 CA LYS A 11 13.899 3.324 3.864 1.00 0.00 C ATOM 189 C LYS A 11 15.206 2.635 3.493 1.00 0.00 C ATOM 190 O LYS A 11 15.551 2.561 2.322 1.00 0.00 O ATOM 191 CB LYS A 11 12.898 2.315 4.437 1.00 0.00 C ATOM 192 CG LYS A 11 12.580 1.245 3.392 1.00 0.00 C ATOM 193 CD LYS A 11 11.569 0.253 3.971 1.00 0.00 C ATOM 194 CE LYS A 11 11.234 -0.803 2.917 1.00 0.00 C ATOM 195 NZ LYS A 11 12.473 -1.541 2.541 1.00 0.00 N ATOM 0 HA LYS A 11 14.097 4.074 4.630 1.00 0.00 H new ATOM 0 HB2 LYS A 11 13.310 1.850 5.333 1.00 0.00 H new ATOM 0 HB3 LYS A 11 11.983 2.827 4.736 1.00 0.00 H new ATOM 0 HG2 LYS A 11 12.176 1.709 2.492 1.00 0.00 H new ATOM 0 HG3 LYS A 11 13.492 0.723 3.100 1.00 0.00 H new ATOM 0 HD2 LYS A 11 11.979 -0.223 4.862 1.00 0.00 H new ATOM 0 HD3 LYS A 11 10.664 0.777 4.278 1.00 0.00 H new ATOM 0 HE2 LYS A 11 10.489 -1.497 3.306 1.00 0.00 H new ATOM 0 HE3 LYS A 11 10.799 -0.329 2.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 12.242 -2.539 2.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 12.880 -1.120 1.682 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 13.163 -1.480 3.317 1.00 0.00 H new ATOM 209 N PHE A 12 10.681 5.028 1.089 1.00 0.00 N ATOM 210 CA PHE A 12 12.010 5.520 1.434 1.00 0.00 C ATOM 211 C PHE A 12 12.472 4.964 2.770 1.00 0.00 C ATOM 212 O PHE A 12 12.059 5.421 3.835 1.00 0.00 O ATOM 213 CB PHE A 12 12.065 7.057 1.465 1.00 0.00 C ATOM 214 CG PHE A 12 11.897 7.620 0.066 1.00 0.00 C ATOM 215 CD1 PHE A 12 10.713 7.413 -0.653 1.00 0.00 C ATOM 216 CD2 PHE A 12 12.948 8.347 -0.518 1.00 0.00 C ATOM 217 CE1 PHE A 12 10.585 7.932 -1.949 1.00 0.00 C ATOM 218 CE2 PHE A 12 12.813 8.863 -1.811 1.00 0.00 C ATOM 219 CZ PHE A 12 11.632 8.655 -2.525 1.00 0.00 C ATOM 0 HA PHE A 12 12.684 5.171 0.652 1.00 0.00 H new ATOM 0 HB2 PHE A 12 11.280 7.442 2.116 1.00 0.00 H new ATOM 0 HB3 PHE A 12 13.016 7.385 1.884 1.00 0.00 H new ATOM 0 HD1 PHE A 12 9.901 6.855 -0.210 1.00 0.00 H new ATOM 0 HD2 PHE A 12 13.863 8.508 0.033 1.00 0.00 H new ATOM 0 HE1 PHE A 12 9.673 7.772 -2.504 1.00 0.00 H new ATOM 0 HE2 PHE A 12 13.622 9.422 -2.257 1.00 0.00 H new ATOM 0 HZ PHE A 12 11.528 9.053 -3.523 1.00 0.00 H new ATOM 229 N ILE A 13 8.380 4.290 -0.004 1.00 0.00 N ATOM 230 CA ILE A 13 8.322 4.651 1.426 1.00 0.00 C ATOM 231 C ILE A 13 9.652 5.236 1.887 1.00 0.00 C ATOM 232 O ILE A 13 9.743 5.855 2.947 1.00 0.00 O ATOM 233 CB ILE A 13 7.989 3.406 2.266 1.00 0.00 C ATOM 234 CG1 ILE A 13 7.838 3.781 3.746 1.00 0.00 C ATOM 235 CG2 ILE A 13 9.129 2.395 2.144 1.00 0.00 C ATOM 236 CD1 ILE A 13 7.447 2.537 4.547 1.00 0.00 C ATOM 0 HA ILE A 13 7.543 5.402 1.561 1.00 0.00 H new ATOM 0 HB ILE A 13 7.054 2.982 1.899 1.00 0.00 H new ATOM 0 HG12 ILE A 13 8.773 4.193 4.126 1.00 0.00 H new ATOM 0 HG13 ILE A 13 7.079 4.555 3.861 1.00 0.00 H new ATOM 0 HG21 ILE A 13 8.897 1.511 2.738 1.00 0.00 H new ATOM 0 HG22 ILE A 13 9.251 2.108 1.099 1.00 0.00 H new ATOM 0 HG23 ILE A 13 10.054 2.844 2.507 1.00 0.00 H new ATOM 0 HD11 ILE A 13 7.339 2.801 5.599 1.00 0.00 H new ATOM 0 HD12 ILE A 13 6.501 2.145 4.172 1.00 0.00 H new ATOM 0 HD13 ILE A 13 8.222 1.778 4.441 1.00 0.00 H new