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+ -112:sc= -2.82 (180deg=-4.58!) USER MOD Single : A 18 ASN : amide:sc= -10.5! K(o=-10!,f=-1.7) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 5 9.941 6.428 0.782 1.00 0.24 N ATOM 60 CA LEU A 5 9.760 4.977 1.048 1.00 0.45 C ATOM 61 C LEU A 5 9.739 4.246 -0.295 1.00 0.61 C ATOM 62 O LEU A 5 10.415 3.244 -0.479 1.00 0.88 O ATOM 63 CB LEU A 5 8.440 4.748 1.788 1.00 0.55 C ATOM 64 CG LEU A 5 8.600 5.168 3.251 1.00 0.52 C ATOM 65 CD1 LEU A 5 7.231 5.182 3.928 1.00 0.72 C ATOM 66 CD2 LEU A 5 9.510 4.169 3.972 1.00 0.74 C ATOM 0 HA LEU A 5 10.574 4.601 1.667 1.00 0.45 H new ATOM 0 HB2 LEU A 5 7.642 5.323 1.318 1.00 0.55 H new ATOM 0 HB3 LEU A 5 8.154 3.698 1.728 1.00 0.55 H new ATOM 0 HG LEU A 5 9.041 6.164 3.296 1.00 0.52 H new ATOM 0 HD11 LEU A 5 7.344 5.481 4.970 1.00 0.72 H new ATOM 0 HD12 LEU A 5 6.579 5.890 3.416 1.00 0.72 H new ATOM 0 HD13 LEU A 5 6.792 4.185 3.882 1.00 0.72 H new ATOM 0 HD21 LEU A 5 9.624 4.467 5.014 1.00 0.74 H new ATOM 0 HD22 LEU A 5 9.067 3.174 3.926 1.00 0.74 H new ATOM 0 HD23 LEU A 5 10.487 4.153 3.490 1.00 0.74 H new ATOM 78 N ALA A 6 8.992 4.755 -1.247 1.00 0.51 N ATOM 79 CA ALA A 6 8.952 4.109 -2.592 1.00 0.72 C ATOM 80 C ALA A 6 10.352 4.193 -3.209 1.00 0.81 C ATOM 81 O ALA A 6 10.840 3.257 -3.807 1.00 1.10 O ATOM 82 CB ALA A 6 7.943 4.846 -3.478 1.00 0.65 C ATOM 0 H ALA A 6 8.411 5.588 -1.148 1.00 0.51 H new ATOM 0 HA ALA A 6 8.649 3.066 -2.506 1.00 0.72 H new ATOM 0 HB1 ALA A 6 7.911 4.377 -4.461 1.00 0.65 H new ATOM 0 HB2 ALA A 6 6.955 4.798 -3.021 1.00 0.65 H new ATOM 0 HB3 ALA A 6 8.244 5.888 -3.583 1.00 0.65 H new ATOM 105 N LYS A 8 12.845 3.900 -1.783 1.00 0.76 N ATOM 106 CA LYS A 8 13.702 3.207 -0.785 1.00 0.77 C ATOM 107 C LYS A 8 13.372 1.725 -0.732 1.00 0.69 C ATOM 108 O LYS A 8 14.216 0.892 -0.983 1.00 0.64 O ATOM 109 CB LYS A 8 13.466 3.806 0.599 1.00 0.88 C ATOM 110 CG LYS A 8 14.537 3.266 1.544 1.00 0.86 C ATOM 111 CD LYS A 8 15.669 4.296 1.681 1.00 0.98 C ATOM 112 CE LYS A 8 16.327 4.573 0.322 1.00 1.01 C ATOM 113 NZ LYS A 8 15.558 5.628 -0.412 1.00 1.41 N1+ ATOM 0 HA LYS A 8 14.743 3.335 -1.082 1.00 0.77 H new ATOM 0 HB2 LYS A 8 13.512 4.894 0.555 1.00 0.88 H new ATOM 0 HB3 LYS A 8 12.472 3.544 0.962 1.00 0.88 H new ATOM 0 HG2 LYS A 8 14.102 3.056 2.521 1.00 0.86 H new ATOM 0 HG3 LYS A 8 14.932 2.325 1.162 1.00 0.86 H new ATOM 0 HD2 LYS A 8 15.273 5.224 2.094 1.00 0.98 H new ATOM 0 HD3 LYS A 8 16.417 3.928 2.383 1.00 0.98 H new ATOM 0 HE2 LYS A 8 17.358 4.897 0.467 1.00 1.01 H new ATOM 0 HE3 LYS A 8 16.360 3.658 -0.269 1.00 1.01 H new ATOM 0 HZ1 LYS A 8 15.098 5.207 -1.244 1.00 1.41 H new ATOM 0 HZ2 LYS A 8 14.834 6.031 0.217 1.00 1.41 H new ATOM 0 HZ3 LYS A 8 16.207 6.380 -0.719 1.00 1.41 H new ATOM 127 N ALA A 9 12.167 1.390 -0.362 1.00 0.71 N ATOM 128 CA ALA A 9 11.806 -0.047 -0.244 1.00 0.66 C ATOM 129 C ALA A 9 12.723 -0.647 0.830 1.00 0.62 C ATOM 130 O ALA A 9 13.742 -1.233 0.517 1.00 0.54 O ATOM 131 CB ALA A 9 12.021 -0.751 -1.594 1.00 0.61 C ATOM 0 H ALA A 9 11.420 2.048 -0.137 1.00 0.71 H new ATOM 0 HA ALA A 9 10.759 -0.173 0.031 1.00 0.66 H new ATOM 0 HB1 ALA A 9 11.755 -1.804 -1.502 1.00 0.61 H new ATOM 0 HB2 ALA A 9 11.393 -0.283 -2.352 1.00 0.61 H new ATOM 0 HB3 ALA A 9 13.068 -0.666 -1.886 1.00 0.61 H new ATOM 137 N PRO A 10 12.374 -0.456 2.089 1.00 0.69 N ATOM 138 CA PRO A 10 13.161 -0.923 3.286 1.00 0.67 C ATOM 139 C PRO A 10 13.837 -2.300 3.141 1.00 0.56 C ATOM 140 O PRO A 10 14.420 -2.817 4.081 1.00 0.56 O ATOM 141 CB PRO A 10 12.130 -0.940 4.429 1.00 0.78 C ATOM 142 CG PRO A 10 10.831 -0.483 3.836 1.00 0.85 C ATOM 143 CD PRO A 10 11.168 0.240 2.537 1.00 0.81 C ATOM 0 HA PRO A 10 14.007 -0.255 3.450 1.00 0.67 H new ATOM 0 HB2 PRO A 10 12.034 -1.941 4.850 1.00 0.78 H new ATOM 0 HB3 PRO A 10 12.439 -0.281 5.241 1.00 0.78 H new ATOM 0 HG2 PRO A 10 10.173 -1.331 3.646 1.00 0.85 H new ATOM 0 HG3 PRO A 10 10.305 0.181 4.522 1.00 0.85 H new ATOM 0 HD2 PRO A 10 10.361 0.162 1.809 1.00 0.81 H new ATOM 0 HD3 PRO A 10 11.350 1.302 2.700 1.00 0.81 H new ATOM 168 N PHE A 12 15.968 -2.661 0.557 1.00 0.36 N ATOM 169 CA PHE A 12 17.266 -2.245 -0.043 1.00 0.35 C ATOM 170 C PHE A 12 18.330 -2.221 1.060 1.00 0.35 C ATOM 171 O PHE A 12 19.458 -2.630 0.863 1.00 0.33 O ATOM 172 CB PHE A 12 17.120 -0.838 -0.638 1.00 0.47 C ATOM 173 CG PHE A 12 17.254 0.180 0.469 1.00 0.57 C ATOM 174 CD1 PHE A 12 16.273 0.262 1.464 1.00 0.63 C ATOM 175 CD2 PHE A 12 18.373 1.019 0.520 1.00 0.66 C ATOM 176 CE1 PHE A 12 16.407 1.177 2.506 1.00 0.75 C ATOM 177 CE2 PHE A 12 18.505 1.941 1.565 1.00 0.77 C ATOM 178 CZ PHE A 12 17.520 2.016 2.557 1.00 0.80 C ATOM 0 HA PHE A 12 17.557 -2.943 -0.828 1.00 0.35 H new ATOM 0 HB2 PHE A 12 17.883 -0.670 -1.398 1.00 0.47 H new ATOM 0 HB3 PHE A 12 16.152 -0.735 -1.129 1.00 0.47 H new ATOM 0 HD1 PHE A 12 15.410 -0.386 1.424 1.00 0.63 H new ATOM 0 HD2 PHE A 12 19.133 0.955 -0.245 1.00 0.66 H new ATOM 0 HE1 PHE A 12 15.650 1.237 3.274 1.00 0.75 H new ATOM 0 HE2 PHE A 12 19.365 2.593 1.606 1.00 0.77 H new ATOM 0 HZ PHE A 12 17.622 2.726 3.364 1.00 0.80 H new ATOM 188 N ALA A 13 17.964 -1.736 2.221 1.00 0.44 N ATOM 189 CA ALA A 13 18.921 -1.659 3.359 1.00 0.47 C ATOM 190 C ALA A 13 19.634 -3.004 3.508 1.00 0.33 C ATOM 191 O ALA A 13 20.844 -3.085 3.487 1.00 0.34 O ATOM 192 CB ALA A 13 18.151 -1.333 4.647 1.00 0.61 C ATOM 0 H ALA A 13 17.028 -1.386 2.427 1.00 0.44 H new ATOM 0 HA ALA A 13 19.658 -0.878 3.172 1.00 0.47 H new ATOM 0 HB1 ALA A 13 18.848 -1.276 5.483 1.00 0.61 H new ATOM 0 HB2 ALA A 13 17.641 -0.376 4.534 1.00 0.61 H new ATOM 0 HB3 ALA A 13 17.417 -2.115 4.840 1.00 0.61 H new ATOM 198 N ARG A 14 18.885 -4.066 3.655 1.00 0.27 N ATOM 199 CA ARG A 14 19.511 -5.405 3.805 1.00 0.21 C ATOM 200 C ARG A 14 19.986 -5.913 2.436 1.00 0.17 C ATOM 201 O ARG A 14 21.022 -6.562 2.331 1.00 0.25 O ATOM 202 CB ARG A 14 18.502 -6.385 4.426 1.00 0.34 C ATOM 203 CG ARG A 14 17.833 -5.708 5.619 1.00 0.45 C ATOM 204 CD ARG A 14 16.747 -6.625 6.193 1.00 0.58 C ATOM 205 NE ARG A 14 15.634 -5.794 6.748 1.00 0.63 N ATOM 206 CZ ARG A 14 15.179 -4.785 6.073 1.00 0.75 C ATOM 207 NH1 ARG A 14 14.697 -4.957 4.892 1.00 0.78 N1+ ATOM 208 NH2 ARG A 14 15.211 -3.597 6.576 1.00 0.90 N ATOM 0 H ARG A 14 17.865 -4.059 3.677 1.00 0.27 H new ATOM 0 HA ARG A 14 20.374 -5.330 4.466 1.00 0.21 H new ATOM 0 HB2 ARG A 14 17.754 -6.675 3.688 1.00 0.34 H new ATOM 0 HB3 ARG A 14 19.007 -7.297 4.744 1.00 0.34 H new ATOM 0 HG2 ARG A 14 18.575 -5.484 6.385 1.00 0.45 H new ATOM 0 HG3 ARG A 14 17.395 -4.758 5.312 1.00 0.45 H new ATOM 0 HD2 ARG A 14 16.367 -7.288 5.415 1.00 0.58 H new ATOM 0 HD3 ARG A 14 17.167 -7.258 6.975 1.00 0.58 H new ATOM 0 HE ARG A 14 15.233 -6.021 7.658 1.00 0.63 H new ATOM 0 HH11 ARG A 14 14.672 -5.891 4.483 1.00 0.78 H new ATOM 0 HH12 ARG A 14 14.340 -4.159 4.366 1.00 0.78 H new ATOM 0 HH21 ARG A 14 15.596 -3.448 7.509 1.00 0.90 H new ATOM 0 HH22 ARG A 14 14.852 -2.807 6.041 1.00 0.90 H new ATOM 239 N LEU A 16 21.440 -4.446 0.316 1.00 0.35 N ATOM 240 CA LEU A 16 22.823 -3.954 0.102 1.00 0.48 C ATOM 241 C LEU A 16 23.618 -4.281 1.353 1.00 0.45 C ATOM 242 O LEU A 16 24.810 -4.469 1.305 1.00 0.55 O ATOM 243 CB LEU A 16 22.890 -2.460 -0.176 1.00 0.57 C ATOM 244 CG LEU A 16 22.319 -1.660 1.002 1.00 0.54 C ATOM 245 CD1 LEU A 16 23.446 -1.261 1.957 1.00 0.64 C ATOM 246 CD2 LEU A 16 21.644 -0.393 0.475 1.00 0.68 C ATOM 0 HA LEU A 16 23.233 -4.443 -0.782 1.00 0.48 H new ATOM 0 HB2 LEU A 16 23.924 -2.165 -0.355 1.00 0.57 H new ATOM 0 HB3 LEU A 16 22.331 -2.229 -1.083 1.00 0.57 H new ATOM 0 HG LEU A 16 21.594 -2.277 1.533 1.00 0.54 H new ATOM 0 HD11 LEU A 16 23.033 -0.693 2.791 1.00 0.64 H new ATOM 0 HD12 LEU A 16 23.936 -2.158 2.336 1.00 0.64 H new ATOM 0 HD13 LEU A 16 24.173 -0.647 1.425 1.00 0.64 H new ATOM 0 HD21 LEU A 16 21.237 0.177 1.310 1.00 0.68 H new ATOM 0 HD22 LEU A 16 22.376 0.215 -0.057 1.00 0.68 H new ATOM 0 HD23 LEU A 16 20.837 -0.667 -0.205 1.00 0.68 H new ATOM 258 N ALA A 17 22.959 -4.371 2.482 1.00 0.34 N ATOM 259 CA ALA A 17 23.690 -4.722 3.732 1.00 0.36 C ATOM 260 C ALA A 17 24.589 -5.909 3.416 1.00 0.42 C ATOM 261 O ALA A 17 25.730 -5.964 3.828 1.00 0.50 O ATOM 262 CB ALA A 17 22.702 -5.101 4.839 1.00 0.34 C ATOM 0 H ALA A 17 21.956 -4.218 2.589 1.00 0.34 H new ATOM 0 HA ALA A 17 24.276 -3.871 4.080 1.00 0.36 H new ATOM 0 HB1 ALA A 17 23.251 -5.355 5.746 1.00 0.34 H new ATOM 0 HB2 ALA A 17 22.040 -4.259 5.040 1.00 0.34 H new ATOM 0 HB3 ALA A 17 22.111 -5.960 4.521 1.00 0.34 H new ATOM 268 N ASN A 18 24.092 -6.853 2.652 1.00 0.44 N ATOM 269 CA ASN A 18 24.959 -8.016 2.284 1.00 0.59 C ATOM 270 C ASN A 18 26.020 -7.571 1.253 1.00 0.69 C ATOM 271 O ASN A 18 26.970 -8.280 0.990 1.00 0.82 O ATOM 272 CB ASN A 18 24.112 -9.150 1.694 1.00 0.63 C ATOM 273 CG ASN A 18 23.164 -8.610 0.628 1.00 0.59 C ATOM 274 OD1 ASN A 18 22.394 -9.349 0.056 1.00 0.68 O ATOM 275 ND2 ASN A 18 23.189 -7.351 0.328 1.00 0.52 N ATOM 0 H ASN A 18 23.145 -6.870 2.275 1.00 0.44 H new ATOM 0 HA ASN A 18 25.456 -8.379 3.184 1.00 0.59 H new ATOM 0 HB2 ASN A 18 24.762 -9.909 1.260 1.00 0.63 H new ATOM 0 HB3 ASN A 18 23.540 -9.635 2.486 1.00 0.63 H new ATOM 0 HD21 ASN A 18 22.562 -6.985 -0.388 1.00 0.52 H new ATOM 0 HD22 ASN A 18 23.836 -6.725 0.808 1.00 0.52 H new ATOM 282 N TYR A 19 25.869 -6.394 0.683 1.00 0.68 N ATOM 283 CA TYR A 19 26.862 -5.880 -0.314 1.00 0.82 C ATOM 284 C TYR A 19 26.480 -4.464 -0.768 1.00 0.82 C ATOM 285 O TYR A 19 27.251 -3.537 -0.639 1.00 0.89 O ATOM 286 CB TYR A 19 26.931 -6.826 -1.527 1.00 0.95 C ATOM 287 CG TYR A 19 25.748 -6.595 -2.441 1.00 0.90 C ATOM 288 CD1 TYR A 19 25.837 -5.661 -3.482 1.00 1.00 C ATOM 289 CD2 TYR A 19 24.560 -7.301 -2.235 1.00 0.79 C ATOM 290 CE1 TYR A 19 24.734 -5.433 -4.312 1.00 1.00 C ATOM 291 CE2 TYR A 19 23.458 -7.076 -3.068 1.00 0.78 C ATOM 292 CZ TYR A 19 23.544 -6.142 -4.106 1.00 0.88 C ATOM 293 OH TYR A 19 22.455 -5.917 -4.922 1.00 0.91 O ATOM 0 H TYR A 19 25.090 -5.763 0.870 1.00 0.68 H new ATOM 0 HA TYR A 19 27.843 -5.840 0.159 1.00 0.82 H new ATOM 0 HB2 TYR A 19 27.859 -6.660 -2.074 1.00 0.95 H new ATOM 0 HB3 TYR A 19 26.941 -7.862 -1.189 1.00 0.95 H new ATOM 0 HD1 TYR A 19 26.756 -5.118 -3.643 1.00 1.00 H new ATOM 0 HD2 TYR A 19 24.492 -8.021 -1.433 1.00 0.79 H new ATOM 0 HE1 TYR A 19 24.800 -4.710 -5.112 1.00 1.00 H new ATOM 0 HE2 TYR A 19 22.541 -7.624 -2.909 1.00 0.78 H new ATOM 0 HH TYR A 19 21.712 -6.492 -4.643 1.00 0.91 H new