USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 101 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 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HE2:sc= -2.97! K(o=-3!,f=-1) USER MOD Single : A 23 ASN : amide:sc= -0.691 X(o=-0.69,f=-0.46) USER MOD ----------------------------------------------------------------- ATOM 29 N ASP A 12 -2.981 5.130 0.994 1.00 0.00 N ATOM 30 CA ASP A 12 -2.563 3.800 1.443 1.00 0.00 C ATOM 31 C ASP A 12 -1.811 3.098 0.360 1.00 0.00 C ATOM 32 O ASP A 12 -0.756 2.554 0.589 1.00 0.00 O ATOM 33 CB ASP A 12 -3.769 2.944 1.846 1.00 0.00 C ATOM 34 CG ASP A 12 -3.459 1.446 1.836 1.00 0.00 C ATOM 35 OD1 ASP A 12 -2.741 0.953 2.730 1.00 0.00 O ATOM 36 OD2 ASP A 12 -3.938 0.743 0.920 1.00 0.00 O ATOM 0 HA ASP A 12 -1.920 3.936 2.312 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -4.100 3.236 2.843 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -4.596 3.144 1.164 1.00 0.00 H new ATOM 41 N TYR A 13 -2.330 3.201 -0.836 1.00 0.00 N ATOM 42 CA TYR A 13 -1.768 2.535 -1.973 1.00 0.00 C ATOM 43 C TYR A 13 -0.432 3.099 -2.320 1.00 0.00 C ATOM 44 O TYR A 13 0.509 2.359 -2.518 1.00 0.00 O ATOM 45 CB TYR A 13 -2.702 2.651 -3.158 1.00 0.00 C ATOM 46 CG TYR A 13 -2.141 2.121 -4.463 1.00 0.00 C ATOM 47 CD1 TYR A 13 -1.423 2.934 -5.359 1.00 0.00 C ATOM 48 CD2 TYR A 13 -2.349 0.812 -4.807 1.00 0.00 C ATOM 49 CE1 TYR A 13 -0.954 2.429 -6.539 1.00 0.00 C ATOM 50 CE2 TYR A 13 -1.872 0.298 -5.992 1.00 0.00 C ATOM 51 CZ TYR A 13 -1.179 1.110 -6.855 1.00 0.00 C ATOM 52 OH TYR A 13 -0.712 0.600 -8.042 1.00 0.00 O ATOM 0 H TYR A 13 -3.161 3.754 -1.046 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.638 1.483 -1.719 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.623 2.115 -2.930 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.968 3.700 -3.292 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.240 3.969 -5.111 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.899 0.169 -4.135 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.408 3.064 -7.221 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.042 -0.739 -6.241 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.955 -0.347 -8.109 1.00 0.00 H new ATOM 62 N LEU A 14 -0.367 4.406 -2.382 1.00 0.00 N ATOM 63 CA LEU A 14 0.829 5.104 -2.774 1.00 0.00 C ATOM 64 C LEU A 14 1.954 4.790 -1.792 1.00 0.00 C ATOM 65 O LEU A 14 3.053 4.461 -2.183 1.00 0.00 O ATOM 66 CB LEU A 14 0.537 6.596 -2.816 1.00 0.00 C ATOM 67 CG LEU A 14 1.197 7.414 -3.946 1.00 0.00 C ATOM 68 CD1 LEU A 14 2.719 7.328 -3.915 1.00 0.00 C ATOM 69 CD2 LEU A 14 0.654 6.982 -5.305 1.00 0.00 C ATOM 0 H LEU A 14 -1.151 5.020 -2.159 1.00 0.00 H new ATOM 0 HA LEU A 14 1.148 4.780 -3.765 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.543 6.727 -2.891 1.00 0.00 H new ATOM 0 HB3 LEU A 14 0.845 7.027 -1.863 1.00 0.00 H new ATOM 0 HG LEU A 14 0.939 8.460 -3.780 1.00 0.00 H new ATOM 0 HD11 LEU A 14 3.134 7.921 -4.730 1.00 0.00 H new ATOM 0 HD12 LEU A 14 3.086 7.713 -2.964 1.00 0.00 H new ATOM 0 HD13 LEU A 14 3.027 6.289 -4.029 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.130 7.569 -6.090 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.867 5.925 -5.463 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.424 7.143 -5.334 1.00 0.00 H new ATOM 81 N SER A 15 1.650 4.841 -0.530 1.00 0.00 N ATOM 82 CA SER A 15 2.594 4.544 0.478 1.00 0.00 C ATOM 83 C SER A 15 2.975 3.042 0.470 1.00 0.00 C ATOM 84 O SER A 15 4.152 2.683 0.646 1.00 0.00 O ATOM 85 CB SER A 15 1.977 4.955 1.788 1.00 0.00 C ATOM 86 OG SER A 15 1.580 6.332 1.741 1.00 0.00 O ATOM 0 H SER A 15 0.727 5.094 -0.178 1.00 0.00 H new ATOM 0 HA SER A 15 3.524 5.087 0.309 1.00 0.00 H new ATOM 0 HB2 SER A 15 1.112 4.327 2.003 1.00 0.00 H new ATOM 0 HB3 SER A 15 2.691 4.803 2.598 1.00 0.00 H new ATOM 0 HG SER A 15 1.179 6.586 2.598 1.00 0.00 H new ATOM 92 N ASP A 16 1.991 2.197 0.197 1.00 0.00 N ATOM 93 CA ASP A 16 2.154 0.734 0.216 1.00 0.00 C ATOM 94 C ASP A 16 3.051 0.299 -0.894 1.00 0.00 C ATOM 95 O ASP A 16 4.092 -0.336 -0.686 1.00 0.00 O ATOM 96 CB ASP A 16 0.826 0.033 -0.058 1.00 0.00 C ATOM 97 CG ASP A 16 0.731 -1.351 0.541 1.00 0.00 C ATOM 98 OD1 ASP A 16 1.277 -2.308 -0.035 1.00 0.00 O ATOM 99 OD2 ASP A 16 0.060 -1.512 1.594 1.00 0.00 O ATOM 0 H ASP A 16 1.048 2.500 -0.046 1.00 0.00 H new ATOM 0 HA ASP A 16 2.552 0.479 1.198 1.00 0.00 H new ATOM 0 HB2 ASP A 16 0.015 0.645 0.336 1.00 0.00 H new ATOM 0 HB3 ASP A 16 0.679 -0.037 -1.136 1.00 0.00 H new ATOM 104 N HIS A 17 2.660 0.663 -2.089 1.00 0.00 N ATOM 105 CA HIS A 17 3.314 0.165 -3.236 1.00 0.00 C ATOM 106 C HIS A 17 4.704 0.745 -3.362 1.00 0.00 C ATOM 107 O HIS A 17 5.572 0.119 -3.915 1.00 0.00 O ATOM 108 CB HIS A 17 2.480 0.336 -4.534 1.00 0.00 C ATOM 109 CG HIS A 17 2.513 1.690 -5.200 1.00 0.00 C ATOM 110 ND1 HIS A 17 2.399 1.859 -6.546 1.00 0.00 N ATOM 111 CD2 HIS A 17 2.622 2.932 -4.686 1.00 0.00 C ATOM 112 CE1 HIS A 17 2.435 3.148 -6.803 1.00 0.00 C ATOM 113 NE2 HIS A 17 2.569 3.854 -5.708 1.00 0.00 N ATOM 0 H HIS A 17 1.889 1.304 -2.276 1.00 0.00 H new ATOM 0 HA HIS A 17 3.417 -0.912 -3.100 1.00 0.00 H new ATOM 0 HB2 HIS A 17 2.823 -0.405 -5.256 1.00 0.00 H new ATOM 0 HB3 HIS A 17 1.442 0.098 -4.303 1.00 0.00 H new ATOM 0 HD1 HIS A 17 2.302 1.114 -7.236 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.733 3.167 -3.638 1.00 0.00 H new ATOM 0 HE1 HIS A 17 2.363 3.572 -7.794 1.00 0.00 H new ATOM 121 N LEU A 18 4.892 1.945 -2.829 1.00 0.00 N ATOM 122 CA LEU A 18 6.163 2.605 -2.852 1.00 0.00 C ATOM 123 C LEU A 18 7.120 1.887 -1.936 1.00 0.00 C ATOM 124 O LEU A 18 8.249 1.576 -2.341 1.00 0.00 O ATOM 125 CB LEU A 18 5.987 4.096 -2.464 1.00 0.00 C ATOM 126 CG LEU A 18 7.232 5.016 -2.383 1.00 0.00 C ATOM 127 CD1 LEU A 18 8.006 4.768 -1.107 1.00 0.00 C ATOM 128 CD2 LEU A 18 8.134 4.831 -3.601 1.00 0.00 C ATOM 0 H LEU A 18 4.155 2.479 -2.369 1.00 0.00 H new ATOM 0 HA LEU A 18 6.584 2.577 -3.857 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.298 4.541 -3.182 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.496 4.125 -1.491 1.00 0.00 H new ATOM 0 HG LEU A 18 6.881 6.048 -2.375 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.874 5.426 -1.075 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.366 4.970 -0.248 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.336 3.730 -1.078 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.999 5.489 -3.517 1.00 0.00 H new ATOM 0 HD22 LEU A 18 8.470 3.795 -3.651 1.00 0.00 H new ATOM 0 HD23 LEU A 18 7.578 5.077 -4.506 1.00 0.00 H new ATOM 140 N TRP A 19 6.667 1.588 -0.710 1.00 0.00 N ATOM 141 CA TRP A 19 7.533 0.945 0.247 1.00 0.00 C ATOM 142 C TRP A 19 7.937 -0.401 -0.309 1.00 0.00 C ATOM 143 O TRP A 19 9.118 -0.789 -0.278 1.00 0.00 O ATOM 144 CB TRP A 19 6.873 0.816 1.685 1.00 0.00 C ATOM 145 CG TRP A 19 6.213 -0.519 2.032 1.00 0.00 C ATOM 146 CD1 TRP A 19 4.899 -0.745 2.171 1.00 0.00 C ATOM 147 CD2 TRP A 19 6.859 -1.791 2.269 1.00 0.00 C ATOM 148 NE1 TRP A 19 4.670 -2.069 2.464 1.00 0.00 N ATOM 149 CE2 TRP A 19 5.870 -2.722 2.526 1.00 0.00 C ATOM 150 CE3 TRP A 19 8.177 -2.210 2.271 1.00 0.00 C ATOM 151 CZ2 TRP A 19 6.169 -4.053 2.781 1.00 0.00 C ATOM 152 CZ3 TRP A 19 8.464 -3.522 2.518 1.00 0.00 C ATOM 153 CH2 TRP A 19 7.464 -4.427 2.768 1.00 0.00 C ATOM 0 H TRP A 19 5.723 1.782 -0.377 1.00 0.00 H new ATOM 0 HA TRP A 19 8.417 1.566 0.395 1.00 0.00 H new ATOM 0 HB2 TRP A 19 7.643 1.016 2.430 1.00 0.00 H new ATOM 0 HB3 TRP A 19 6.122 1.600 1.784 1.00 0.00 H new ATOM 0 HD1 TRP A 19 4.130 0.006 2.068 1.00 0.00 H new ATOM 0 HE1 TRP A 19 3.755 -2.494 2.611 1.00 0.00 H new ATOM 0 HE3 TRP A 19 8.973 -1.505 2.079 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 5.386 -4.769 2.984 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 9.492 -3.852 2.516 1.00 0.00 H new ATOM 0 HH2 TRP A 19 7.719 -5.459 2.958 1.00 0.00 H new ATOM 164 N ARG A 20 6.961 -1.092 -0.866 1.00 0.00 N ATOM 165 CA ARG A 20 7.167 -2.404 -1.346 1.00 0.00 C ATOM 166 C ARG A 20 8.050 -2.370 -2.603 1.00 0.00 C ATOM 167 O ARG A 20 8.877 -3.222 -2.784 1.00 0.00 O ATOM 168 CB ARG A 20 5.832 -3.084 -1.608 1.00 0.00 C ATOM 169 CG ARG A 20 5.908 -4.590 -1.595 1.00 0.00 C ATOM 170 CD ARG A 20 5.356 -5.155 -0.301 1.00 0.00 C ATOM 171 NE ARG A 20 3.971 -4.724 -0.030 1.00 0.00 N ATOM 172 CZ ARG A 20 3.235 -5.096 1.035 1.00 0.00 C ATOM 173 NH1 ARG A 20 3.673 -6.035 1.869 1.00 0.00 N ATOM 174 NH2 ARG A 20 2.062 -4.519 1.264 1.00 0.00 N ATOM 0 H ARG A 20 6.011 -0.741 -0.989 1.00 0.00 H new ATOM 0 HA ARG A 20 7.689 -2.990 -0.590 1.00 0.00 H new ATOM 0 HB2 ARG A 20 5.114 -2.758 -0.855 1.00 0.00 H new ATOM 0 HB3 ARG A 20 5.451 -2.756 -2.575 1.00 0.00 H new ATOM 0 HG2 ARG A 20 5.348 -4.992 -2.439 1.00 0.00 H new ATOM 0 HG3 ARG A 20 6.944 -4.906 -1.720 1.00 0.00 H new ATOM 0 HD2 ARG A 20 5.391 -6.244 -0.342 1.00 0.00 H new ATOM 0 HD3 ARG A 20 5.995 -4.847 0.526 1.00 0.00 H new ATOM 0 HE ARG A 20 3.536 -4.094 -0.703 1.00 0.00 H new ATOM 0 HH11 ARG A 20 4.575 -6.482 1.705 1.00 0.00 H new ATOM 0 HH12 ARG A 20 3.107 -6.308 2.672 1.00 0.00 H new ATOM 0 HH21 ARG A 20 1.718 -3.794 0.634 1.00 0.00 H new ATOM 0 HH22 ARG A 20 1.504 -4.800 2.070 1.00 0.00 H new ATOM 188 N ALA A 21 7.895 -1.324 -3.418 1.00 0.00 N ATOM 189 CA ALA A 21 8.682 -1.147 -4.649 1.00 0.00 C ATOM 190 C ALA A 21 10.153 -0.902 -4.333 1.00 0.00 C ATOM 191 O ALA A 21 11.039 -1.289 -5.098 1.00 0.00 O ATOM 192 CB ALA A 21 8.131 0.011 -5.508 1.00 0.00 C ATOM 0 H ALA A 21 7.223 -0.576 -3.247 1.00 0.00 H new ATOM 0 HA ALA A 21 8.596 -2.072 -5.219 1.00 0.00 H new ATOM 0 HB1 ALA A 21 8.735 0.115 -6.409 1.00 0.00 H new ATOM 0 HB2 ALA A 21 7.098 -0.201 -5.785 1.00 0.00 H new ATOM 0 HB3 ALA A 21 8.170 0.938 -4.937 1.00 0.00 H new ATOM 198 N LEU A 22 10.416 -0.252 -3.217 1.00 0.00 N ATOM 199 CA LEU A 22 11.787 0.047 -2.843 1.00 0.00 C ATOM 200 C LEU A 22 12.430 -1.167 -2.172 1.00 0.00 C ATOM 201 O LEU A 22 13.623 -1.392 -2.293 1.00 0.00 O ATOM 202 CB LEU A 22 11.830 1.310 -1.943 1.00 0.00 C ATOM 203 CG LEU A 22 11.560 1.150 -0.435 1.00 0.00 C ATOM 204 CD1 LEU A 22 12.853 0.890 0.332 1.00 0.00 C ATOM 205 CD2 LEU A 22 10.844 2.357 0.129 1.00 0.00 C ATOM 0 H LEU A 22 9.709 0.077 -2.559 1.00 0.00 H new ATOM 0 HA LEU A 22 12.370 0.265 -3.738 1.00 0.00 H new ATOM 0 HB2 LEU A 22 12.814 1.764 -2.057 1.00 0.00 H new ATOM 0 HB3 LEU A 22 11.103 2.021 -2.336 1.00 0.00 H new ATOM 0 HG LEU A 22 10.910 0.284 -0.313 1.00 0.00 H new ATOM 0 HD11 LEU A 22 12.631 0.781 1.394 1.00 0.00 H new ATOM 0 HD12 LEU A 22 13.317 -0.025 -0.037 1.00 0.00 H new ATOM 0 HD13 LEU A 22 13.536 1.727 0.188 1.00 0.00 H new ATOM 0 HD21 LEU A 22 10.669 2.211 1.195 1.00 0.00 H new ATOM 0 HD22 LEU A 22 11.457 3.246 -0.020 1.00 0.00 H new ATOM 0 HD23 LEU A 22 9.889 2.485 -0.381 1.00 0.00 H new ATOM 217 N ASN A 23 11.620 -1.952 -1.486 1.00 0.00 N ATOM 218 CA ASN A 23 12.115 -3.144 -0.785 1.00 0.00 C ATOM 219 C ASN A 23 12.169 -4.358 -1.674 1.00 0.00 C ATOM 220 O ASN A 23 12.981 -5.268 -1.458 1.00 0.00 O ATOM 221 CB ASN A 23 11.308 -3.455 0.495 1.00 0.00 C ATOM 222 CG ASN A 23 11.700 -2.573 1.657 1.00 0.00 C ATOM 223 OD1 ASN A 23 12.552 -2.936 2.469 1.00 0.00 O ATOM 224 ND2 ASN A 23 11.109 -1.423 1.749 1.00 0.00 N ATOM 0 H ASN A 23 10.617 -1.794 -1.393 1.00 0.00 H new ATOM 0 HA ASN A 23 13.135 -2.901 -0.489 1.00 0.00 H new ATOM 0 HB2 ASN A 23 10.245 -3.328 0.290 1.00 0.00 H new ATOM 0 HB3 ASN A 23 11.457 -4.499 0.770 1.00 0.00 H new ATOM 0 HD21 ASN A 23 11.345 -0.788 2.511 1.00 0.00 H new ATOM 0 HD22 ASN A 23 10.408 -1.153 1.059 1.00 0.00 H new ATOM 231 N ALA A 24 11.335 -4.384 -2.662 1.00 0.00 N ATOM 232 CA ALA A 24 11.242 -5.511 -3.547 1.00 0.00 C ATOM 233 C ALA A 24 10.930 -5.029 -4.942 1.00 0.00 C ATOM 234 O ALA A 24 11.874 -4.864 -5.744 1.00 0.00 O ATOM 235 CB ALA A 24 10.173 -6.480 -3.055 1.00 0.00 C ATOM 236 OXT ALA A 24 9.759 -4.768 -5.247 1.00 0.00 O ATOM 0 H ALA A 24 10.693 -3.623 -2.883 1.00 0.00 H new ATOM 0 HA ALA A 24 12.195 -6.040 -3.563 1.00 0.00 H new ATOM 0 HB1 ALA A 24 10.112 -7.330 -3.734 1.00 0.00 H new ATOM 0 HB2 ALA A 24 10.432 -6.831 -2.056 1.00 0.00 H new ATOM 0 HB3 ALA A 24 9.209 -5.972 -3.022 1.00 0.00 H new