USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 98 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+ -122:sc= -0.565 (180deg=-1.11) USER MOD Single : A 18 ASN : amide:sc= -10.3! K(o=-10!,f=-1.8) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 5 9.506 7.038 0.620 1.00 0.24 N ATOM 60 CA LEU A 5 10.237 5.777 0.939 1.00 0.45 C ATOM 61 C LEU A 5 10.536 5.017 -0.356 1.00 0.61 C ATOM 62 O LEU A 5 11.588 4.424 -0.501 1.00 0.88 O ATOM 63 CB LEU A 5 9.376 4.906 1.861 1.00 0.55 C ATOM 64 CG LEU A 5 9.321 5.531 3.258 1.00 0.52 C ATOM 65 CD1 LEU A 5 8.162 4.917 4.047 1.00 0.72 C ATOM 66 CD2 LEU A 5 10.631 5.253 4.001 1.00 0.74 C ATOM 0 HA LEU A 5 11.174 6.017 1.441 1.00 0.45 H new ATOM 0 HB2 LEU A 5 8.369 4.813 1.454 1.00 0.55 H new ATOM 0 HB3 LEU A 5 9.791 3.900 1.918 1.00 0.55 H new ATOM 0 HG LEU A 5 9.175 6.607 3.162 1.00 0.52 H new ATOM 0 HD11 LEU A 5 8.123 5.362 5.041 1.00 0.72 H new ATOM 0 HD12 LEU A 5 7.224 5.110 3.526 1.00 0.72 H new ATOM 0 HD13 LEU A 5 8.312 3.841 4.136 1.00 0.72 H new ATOM 0 HD21 LEU A 5 10.588 5.699 4.994 1.00 0.74 H new ATOM 0 HD22 LEU A 5 10.776 4.177 4.093 1.00 0.74 H new ATOM 0 HD23 LEU A 5 11.463 5.685 3.445 1.00 0.74 H new ATOM 78 N ALA A 6 9.626 5.031 -1.300 1.00 0.51 N ATOM 79 CA ALA A 6 9.867 4.310 -2.589 1.00 0.72 C ATOM 80 C ALA A 6 11.223 4.734 -3.159 1.00 0.81 C ATOM 81 O ALA A 6 11.855 4.008 -3.899 1.00 1.10 O ATOM 82 CB ALA A 6 8.755 4.661 -3.585 1.00 0.65 C ATOM 0 H ALA A 6 8.728 5.510 -1.234 1.00 0.51 H new ATOM 0 HA ALA A 6 9.867 3.234 -2.414 1.00 0.72 H new ATOM 0 HB1 ALA A 6 8.929 4.137 -4.525 1.00 0.65 H new ATOM 0 HB2 ALA A 6 7.791 4.360 -3.175 1.00 0.65 H new ATOM 0 HB3 ALA A 6 8.753 5.736 -3.765 1.00 0.65 H new ATOM 105 N LYS A 8 13.731 4.786 -1.630 1.00 0.76 N ATOM 106 CA LYS A 8 14.742 4.028 -0.856 1.00 0.77 C ATOM 107 C LYS A 8 14.177 2.684 -0.431 1.00 0.69 C ATOM 108 O LYS A 8 14.716 1.650 -0.768 1.00 0.64 O ATOM 109 CB LYS A 8 15.130 4.811 0.393 1.00 0.88 C ATOM 110 CG LYS A 8 16.281 4.078 1.077 1.00 0.86 C ATOM 111 CD LYS A 8 17.610 4.723 0.660 1.00 0.98 C ATOM 112 CE LYS A 8 17.922 4.407 -0.809 1.00 1.01 C ATOM 113 NZ LYS A 8 17.480 5.551 -1.669 1.00 1.41 N1+ ATOM 0 HA LYS A 8 15.617 3.875 -1.487 1.00 0.77 H new ATOM 0 HB2 LYS A 8 15.429 5.825 0.128 1.00 0.88 H new ATOM 0 HB3 LYS A 8 14.279 4.896 1.068 1.00 0.88 H new ATOM 0 HG2 LYS A 8 16.165 4.124 2.160 1.00 0.86 H new ATOM 0 HG3 LYS A 8 16.272 3.024 0.800 1.00 0.86 H new ATOM 0 HD2 LYS A 8 17.558 5.802 0.803 1.00 0.98 H new ATOM 0 HD3 LYS A 8 18.415 4.355 1.296 1.00 0.98 H new ATOM 0 HE2 LYS A 8 18.991 4.234 -0.936 1.00 1.01 H new ATOM 0 HE3 LYS A 8 17.413 3.492 -1.112 1.00 1.01 H new ATOM 0 HZ1 LYS A 8 16.795 5.211 -2.374 1.00 1.41 H new ATOM 0 HZ2 LYS A 8 17.034 6.279 -1.076 1.00 1.41 H new ATOM 0 HZ3 LYS A 8 18.304 5.958 -2.156 1.00 1.41 H new ATOM 127 N ALA A 9 13.119 2.694 0.329 1.00 0.71 N ATOM 128 CA ALA A 9 12.540 1.413 0.810 1.00 0.66 C ATOM 129 C ALA A 9 13.634 0.679 1.595 1.00 0.62 C ATOM 130 O ALA A 9 14.347 -0.135 1.044 1.00 0.54 O ATOM 131 CB ALA A 9 12.086 0.570 -0.389 1.00 0.61 C ATOM 0 H ALA A 9 12.631 3.535 0.637 1.00 0.71 H new ATOM 0 HA ALA A 9 11.674 1.591 1.447 1.00 0.66 H new ATOM 0 HB1 ALA A 9 11.662 -0.369 -0.034 1.00 0.61 H new ATOM 0 HB2 ALA A 9 11.332 1.118 -0.954 1.00 0.61 H new ATOM 0 HB3 ALA A 9 12.941 0.361 -1.032 1.00 0.61 H new ATOM 137 N PRO A 10 13.786 1.001 2.867 1.00 0.69 N ATOM 138 CA PRO A 10 14.828 0.414 3.782 1.00 0.67 C ATOM 139 C PRO A 10 15.095 -1.098 3.597 1.00 0.56 C ATOM 140 O PRO A 10 15.824 -1.706 4.364 1.00 0.56 O ATOM 141 CB PRO A 10 14.300 0.707 5.198 1.00 0.78 C ATOM 142 CG PRO A 10 13.006 1.448 5.029 1.00 0.85 C ATOM 143 CD PRO A 10 12.972 1.976 3.597 1.00 0.81 C ATOM 0 HA PRO A 10 15.798 0.861 3.565 1.00 0.67 H new ATOM 0 HB2 PRO A 10 14.147 -0.218 5.753 1.00 0.78 H new ATOM 0 HB3 PRO A 10 15.017 1.303 5.763 1.00 0.78 H new ATOM 0 HG2 PRO A 10 12.158 0.789 5.216 1.00 0.85 H new ATOM 0 HG3 PRO A 10 12.936 2.268 5.743 1.00 0.85 H new ATOM 0 HD2 PRO A 10 11.955 2.024 3.209 1.00 0.81 H new ATOM 0 HD3 PRO A 10 13.387 2.981 3.528 1.00 0.81 H new ATOM 168 N PHE A 12 16.277 -2.101 0.670 1.00 0.36 N ATOM 169 CA PHE A 12 17.474 -2.058 -0.213 1.00 0.35 C ATOM 170 C PHE A 12 18.703 -2.121 0.695 1.00 0.35 C ATOM 171 O PHE A 12 19.675 -2.796 0.418 1.00 0.33 O ATOM 172 CB PHE A 12 17.478 -0.739 -1.003 1.00 0.47 C ATOM 173 CG PHE A 12 18.070 0.349 -0.138 1.00 0.57 C ATOM 174 CD1 PHE A 12 19.335 0.871 -0.430 1.00 0.63 C ATOM 175 CD2 PHE A 12 17.365 0.807 0.979 1.00 0.66 C ATOM 176 CE1 PHE A 12 19.891 1.853 0.396 1.00 0.75 C ATOM 177 CE2 PHE A 12 17.920 1.788 1.802 1.00 0.77 C ATOM 178 CZ PHE A 12 19.181 2.309 1.513 1.00 0.80 C ATOM 0 HA PHE A 12 17.472 -2.887 -0.921 1.00 0.35 H new ATOM 0 HB2 PHE A 12 18.059 -0.850 -1.919 1.00 0.47 H new ATOM 0 HB3 PHE A 12 16.463 -0.474 -1.299 1.00 0.47 H new ATOM 0 HD1 PHE A 12 19.881 0.516 -1.292 1.00 0.63 H new ATOM 0 HD2 PHE A 12 16.390 0.401 1.205 1.00 0.66 H new ATOM 0 HE1 PHE A 12 20.867 2.259 0.173 1.00 0.75 H new ATOM 0 HE2 PHE A 12 17.373 2.144 2.663 1.00 0.77 H new ATOM 0 HZ PHE A 12 19.611 3.066 2.152 1.00 0.80 H new ATOM 188 N ALA A 13 18.634 -1.420 1.801 1.00 0.44 N ATOM 189 CA ALA A 13 19.754 -1.412 2.774 1.00 0.47 C ATOM 190 C ALA A 13 20.114 -2.858 3.091 1.00 0.33 C ATOM 191 O ALA A 13 21.260 -3.247 3.055 1.00 0.34 O ATOM 192 CB ALA A 13 19.305 -0.696 4.052 1.00 0.61 C ATOM 0 H ALA A 13 17.834 -0.847 2.068 1.00 0.44 H new ATOM 0 HA ALA A 13 20.619 -0.893 2.362 1.00 0.47 H new ATOM 0 HB1 ALA A 13 20.124 -0.687 4.771 1.00 0.61 H new ATOM 0 HB2 ALA A 13 19.020 0.329 3.814 1.00 0.61 H new ATOM 0 HB3 ALA A 13 18.451 -1.220 4.482 1.00 0.61 H new ATOM 198 N ARG A 14 19.127 -3.662 3.388 1.00 0.27 N ATOM 199 CA ARG A 14 19.397 -5.087 3.694 1.00 0.21 C ATOM 200 C ARG A 14 19.739 -5.830 2.394 1.00 0.17 C ATOM 201 O ARG A 14 20.601 -6.707 2.375 1.00 0.25 O ATOM 202 CB ARG A 14 18.169 -5.715 4.372 1.00 0.34 C ATOM 203 CG ARG A 14 17.729 -4.813 5.519 1.00 0.45 C ATOM 204 CD ARG A 14 16.548 -5.454 6.252 1.00 0.58 C ATOM 205 NE ARG A 14 15.281 -4.759 5.869 1.00 0.63 N ATOM 206 CZ ARG A 14 14.801 -3.824 6.628 1.00 0.75 C ATOM 207 NH1 ARG A 14 14.158 -4.137 7.705 1.00 0.78 N1+ ATOM 208 NH2 ARG A 14 14.958 -2.582 6.306 1.00 0.90 N ATOM 0 H ARG A 14 18.146 -3.387 3.430 1.00 0.27 H new ATOM 0 HA ARG A 14 20.243 -5.164 4.377 1.00 0.21 H new ATOM 0 HB2 ARG A 14 17.359 -5.833 3.652 1.00 0.34 H new ATOM 0 HB3 ARG A 14 18.411 -6.710 4.745 1.00 0.34 H new ATOM 0 HG2 ARG A 14 18.557 -4.656 6.210 1.00 0.45 H new ATOM 0 HG3 ARG A 14 17.444 -3.833 5.136 1.00 0.45 H new ATOM 0 HD2 ARG A 14 16.483 -6.513 6.002 1.00 0.58 H new ATOM 0 HD3 ARG A 14 16.698 -5.390 7.330 1.00 0.58 H new ATOM 0 HE ARG A 14 14.795 -5.020 5.011 1.00 0.63 H new ATOM 0 HH11 ARG A 14 14.030 -5.117 7.956 1.00 0.78 H new ATOM 0 HH12 ARG A 14 13.779 -3.404 8.304 1.00 0.78 H new ATOM 0 HH21 ARG A 14 15.460 -2.336 5.453 1.00 0.90 H new ATOM 0 HH22 ARG A 14 14.579 -1.848 6.905 1.00 0.90 H new ATOM 239 N LEU A 16 21.473 -4.949 0.110 1.00 0.35 N ATOM 240 CA LEU A 16 22.928 -4.818 -0.160 1.00 0.48 C ATOM 241 C LEU A 16 23.658 -5.172 1.122 1.00 0.45 C ATOM 242 O LEU A 16 24.781 -5.617 1.103 1.00 0.55 O ATOM 243 CB LEU A 16 23.324 -3.423 -0.617 1.00 0.57 C ATOM 244 CG LEU A 16 22.945 -2.376 0.437 1.00 0.54 C ATOM 245 CD1 LEU A 16 24.114 -2.161 1.401 1.00 0.64 C ATOM 246 CD2 LEU A 16 22.619 -1.053 -0.259 1.00 0.68 C ATOM 0 HA LEU A 16 23.195 -5.488 -0.977 1.00 0.48 H new ATOM 0 HB2 LEU A 16 24.398 -3.387 -0.802 1.00 0.57 H new ATOM 0 HB3 LEU A 16 22.830 -3.191 -1.561 1.00 0.57 H new ATOM 0 HG LEU A 16 22.077 -2.727 0.995 1.00 0.54 H new ATOM 0 HD11 LEU A 16 23.838 -1.416 2.147 1.00 0.64 H new ATOM 0 HD12 LEU A 16 24.353 -3.101 1.898 1.00 0.64 H new ATOM 0 HD13 LEU A 16 24.985 -1.813 0.845 1.00 0.64 H new ATOM 0 HD21 LEU A 16 22.349 -0.306 0.487 1.00 0.68 H new ATOM 0 HD22 LEU A 16 23.491 -0.710 -0.816 1.00 0.68 H new ATOM 0 HD23 LEU A 16 21.784 -1.199 -0.945 1.00 0.68 H new ATOM 258 N ALA A 17 23.009 -5.006 2.243 1.00 0.34 N ATOM 259 CA ALA A 17 23.657 -5.372 3.531 1.00 0.36 C ATOM 260 C ALA A 17 24.278 -6.750 3.346 1.00 0.42 C ATOM 261 O ALA A 17 25.396 -6.997 3.750 1.00 0.50 O ATOM 262 CB ALA A 17 22.616 -5.419 4.653 1.00 0.34 C ATOM 0 H ALA A 17 22.062 -4.634 2.321 1.00 0.34 H new ATOM 0 HA ALA A 17 24.413 -4.635 3.803 1.00 0.36 H new ATOM 0 HB1 ALA A 17 23.103 -5.688 5.590 1.00 0.34 H new ATOM 0 HB2 ALA A 17 22.147 -4.440 4.756 1.00 0.34 H new ATOM 0 HB3 ALA A 17 21.856 -6.162 4.413 1.00 0.34 H new ATOM 268 N ASN A 18 23.571 -7.648 2.701 1.00 0.44 N ATOM 269 CA ASN A 18 24.167 -9.002 2.465 1.00 0.59 C ATOM 270 C ASN A 18 25.294 -8.901 1.411 1.00 0.69 C ATOM 271 O ASN A 18 26.078 -9.814 1.248 1.00 0.82 O ATOM 272 CB ASN A 18 23.092 -9.986 1.986 1.00 0.63 C ATOM 273 CG ASN A 18 22.257 -9.369 0.870 1.00 0.59 C ATOM 274 OD1 ASN A 18 21.337 -9.983 0.376 1.00 0.68 O ATOM 275 ND2 ASN A 18 22.536 -8.181 0.444 1.00 0.52 N ATOM 0 H ASN A 18 22.629 -7.508 2.335 1.00 0.44 H new ATOM 0 HA ASN A 18 24.582 -9.370 3.403 1.00 0.59 H new ATOM 0 HB2 ASN A 18 23.563 -10.902 1.631 1.00 0.63 H new ATOM 0 HB3 ASN A 18 22.447 -10.262 2.820 1.00 0.63 H new ATOM 0 HD21 ASN A 18 21.983 -7.765 -0.305 1.00 0.52 H new ATOM 0 HD22 ASN A 18 23.310 -7.660 0.857 1.00 0.52 H new ATOM 282 N TYR A 19 25.391 -7.787 0.718 1.00 0.68 N ATOM 283 CA TYR A 19 26.472 -7.597 -0.304 1.00 0.82 C ATOM 284 C TYR A 19 26.389 -6.190 -0.911 1.00 0.82 C ATOM 285 O TYR A 19 27.333 -5.430 -0.855 1.00 0.89 O ATOM 286 CB TYR A 19 26.356 -8.657 -1.414 1.00 0.95 C ATOM 287 CG TYR A 19 25.213 -8.314 -2.342 1.00 0.90 C ATOM 288 CD1 TYR A 19 23.914 -8.716 -2.028 1.00 1.00 C ATOM 289 CD2 TYR A 19 25.454 -7.572 -3.506 1.00 0.79 C ATOM 290 CE1 TYR A 19 22.852 -8.379 -2.873 1.00 1.00 C ATOM 291 CE2 TYR A 19 24.391 -7.237 -4.354 1.00 0.78 C ATOM 292 CZ TYR A 19 23.091 -7.641 -4.035 1.00 0.88 C ATOM 293 OH TYR A 19 22.044 -7.307 -4.866 1.00 0.91 O ATOM 0 H TYR A 19 24.759 -6.993 0.820 1.00 0.68 H new ATOM 0 HA TYR A 19 27.437 -7.712 0.190 1.00 0.82 H new ATOM 0 HB2 TYR A 19 27.288 -8.709 -1.976 1.00 0.95 H new ATOM 0 HB3 TYR A 19 26.194 -9.641 -0.973 1.00 0.95 H new ATOM 0 HD1 TYR A 19 23.729 -9.288 -1.131 1.00 1.00 H new ATOM 0 HD2 TYR A 19 26.459 -7.259 -3.749 1.00 0.79 H new ATOM 0 HE1 TYR A 19 21.847 -8.689 -2.627 1.00 1.00 H new ATOM 0 HE2 TYR A 19 24.575 -6.667 -5.253 1.00 0.78 H new ATOM 0 HH TYR A 19 22.383 -6.793 -5.628 1.00 0.91 H new