USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=1 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 NoAdj-H: A 10 ASNHD21 : A 10 ASN ND2 : A 6 LYS CE :(H bumps) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 35 N ARG A 3 6.966 2.589 10.237 1.00 0.00 N ATOM 36 CA ARG A 3 7.859 3.728 10.119 1.00 0.00 C ATOM 37 C ARG A 3 9.245 3.221 9.855 1.00 0.00 C ATOM 38 O ARG A 3 10.134 3.982 9.502 1.00 0.00 O ATOM 39 CB ARG A 3 7.918 4.628 11.374 1.00 0.00 C ATOM 40 CG ARG A 3 8.819 5.857 11.169 1.00 0.00 C ATOM 41 CD ARG A 3 8.697 6.878 12.306 1.00 0.00 C ATOM 42 NE ARG A 3 9.652 7.994 12.039 1.00 0.00 N ATOM 43 CZ ARG A 3 9.633 9.120 12.812 1.00 0.00 C ATOM 44 NH1 ARG A 3 8.744 9.229 13.842 1.00 0.00 N ATOM 45 NH2 ARG A 3 10.507 10.135 12.553 1.00 0.00 N ATOM 0 HA ARG A 3 7.465 4.340 9.307 1.00 0.00 H new ATOM 0 HB2 ARG A 3 6.911 4.957 11.630 1.00 0.00 H new ATOM 0 HB3 ARG A 3 8.287 4.046 12.219 1.00 0.00 H new ATOM 0 HG2 ARG A 3 9.856 5.532 11.088 1.00 0.00 H new ATOM 0 HG3 ARG A 3 8.561 6.338 10.225 1.00 0.00 H new ATOM 0 HD2 ARG A 3 7.677 7.258 12.367 1.00 0.00 H new ATOM 0 HD3 ARG A 3 8.920 6.408 13.264 1.00 0.00 H new ATOM 0 HE ARG A 3 10.323 7.915 11.275 1.00 0.00 H new ATOM 0 HH11 ARG A 3 8.092 8.469 14.036 1.00 0.00 H new ATOM 0 HH12 ARG A 3 8.732 10.071 14.418 1.00 0.00 H new ATOM 0 HH21 ARG A 3 11.172 10.052 11.784 1.00 0.00 H new ATOM 0 HH22 ARG A 3 10.495 10.977 13.128 1.00 0.00 H new ATOM 59 N LEU A 4 9.467 1.904 10.009 1.00 0.00 N ATOM 60 CA LEU A 4 10.784 1.358 9.773 1.00 0.00 C ATOM 61 C LEU A 4 11.193 1.684 8.363 1.00 0.00 C ATOM 62 O LEU A 4 12.363 1.973 8.104 1.00 0.00 O ATOM 63 CB LEU A 4 10.881 -0.165 9.970 1.00 0.00 C ATOM 64 CG LEU A 4 12.300 -0.686 9.692 1.00 0.00 C ATOM 65 CD1 LEU A 4 13.330 0.047 10.567 1.00 0.00 C ATOM 66 CD2 LEU A 4 12.383 -2.208 9.881 1.00 0.00 C ATOM 0 H LEU A 4 8.760 1.224 10.290 1.00 0.00 H new ATOM 0 HA LEU A 4 11.444 1.811 10.513 1.00 0.00 H new ATOM 0 HB2 LEU A 4 10.594 -0.419 10.990 1.00 0.00 H new ATOM 0 HB3 LEU A 4 10.174 -0.663 9.307 1.00 0.00 H new ATOM 0 HG LEU A 4 12.538 -0.477 8.649 1.00 0.00 H new ATOM 0 HD11 LEU A 4 14.328 -0.337 10.354 1.00 0.00 H new ATOM 0 HD12 LEU A 4 13.298 1.115 10.349 1.00 0.00 H new ATOM 0 HD13 LEU A 4 13.095 -0.116 11.619 1.00 0.00 H new ATOM 0 HD21 LEU A 4 13.399 -2.545 9.677 1.00 0.00 H new ATOM 0 HD22 LEU A 4 12.115 -2.462 10.907 1.00 0.00 H new ATOM 0 HD23 LEU A 4 11.693 -2.698 9.194 1.00 0.00 H new ATOM 78 N SER A 5 10.239 1.629 7.408 1.00 0.00 N ATOM 79 CA SER A 5 10.558 1.966 6.041 1.00 0.00 C ATOM 80 C SER A 5 10.622 3.468 5.970 1.00 0.00 C ATOM 81 O SER A 5 9.797 4.110 5.323 1.00 0.00 O ATOM 82 CB SER A 5 9.503 1.480 5.028 1.00 0.00 C ATOM 83 OG SER A 5 9.408 0.061 5.064 1.00 0.00 O ATOM 0 H SER A 5 9.269 1.359 7.572 1.00 0.00 H new ATOM 0 HA SER A 5 11.496 1.478 5.777 1.00 0.00 H new ATOM 0 HB2 SER A 5 8.534 1.923 5.259 1.00 0.00 H new ATOM 0 HB3 SER A 5 9.773 1.809 4.024 1.00 0.00 H new ATOM 0 HG SER A 5 8.734 -0.238 4.418 1.00 0.00 H new ATOM 89 N LYS A 6 11.624 4.052 6.664 1.00 0.00 N ATOM 90 CA LYS A 6 11.785 5.483 6.696 1.00 0.00 C ATOM 91 C LYS A 6 13.215 5.789 6.459 1.00 0.00 C ATOM 92 O LYS A 6 13.571 6.572 5.593 1.00 0.00 O ATOM 93 CB LYS A 6 11.440 6.095 8.066 1.00 0.00 C ATOM 94 CG LYS A 6 11.976 7.532 8.254 1.00 0.00 C ATOM 95 CD LYS A 6 11.701 8.442 7.046 1.00 0.00 C ATOM 96 CE LYS A 6 12.618 9.677 6.999 1.00 0.00 C ATOM 0 H LYS A 6 12.321 3.537 7.202 1.00 0.00 H new ATOM 0 HA LYS A 6 11.115 5.898 5.943 1.00 0.00 H new ATOM 0 HB2 LYS A 6 10.357 6.101 8.190 1.00 0.00 H new ATOM 0 HB3 LYS A 6 11.847 5.459 8.852 1.00 0.00 H new ATOM 0 HG2 LYS A 6 11.520 7.970 9.142 1.00 0.00 H new ATOM 0 HG3 LYS A 6 13.050 7.492 8.434 1.00 0.00 H new ATOM 0 HD2 LYS A 6 11.829 7.867 6.129 1.00 0.00 H new ATOM 0 HD3 LYS A 6 10.662 8.769 7.075 1.00 0.00 H new ATOM 107 N PHE A 7 14.071 5.144 7.242 1.00 0.00 N ATOM 108 CA PHE A 7 15.478 5.371 7.172 1.00 0.00 C ATOM 109 C PHE A 7 15.967 5.246 5.753 1.00 0.00 C ATOM 110 O PHE A 7 16.803 6.036 5.318 1.00 0.00 O ATOM 111 CB PHE A 7 16.182 4.338 8.016 1.00 0.00 C ATOM 112 CG PHE A 7 15.747 4.368 9.415 1.00 0.00 C ATOM 113 CD1 PHE A 7 14.833 3.444 9.854 1.00 0.00 C ATOM 114 CD2 PHE A 7 16.222 5.323 10.278 1.00 0.00 C ATOM 115 CE1 PHE A 7 14.397 3.473 11.138 1.00 0.00 C ATOM 116 CE2 PHE A 7 15.786 5.346 11.568 1.00 0.00 C ATOM 117 CZ PHE A 7 14.872 4.419 11.989 1.00 0.00 C ATOM 0 H PHE A 7 13.792 4.452 7.938 1.00 0.00 H new ATOM 0 HA PHE A 7 15.689 6.377 7.534 1.00 0.00 H new ATOM 0 HB2 PHE A 7 15.996 3.347 7.602 1.00 0.00 H new ATOM 0 HB3 PHE A 7 17.258 4.507 7.969 1.00 0.00 H new ATOM 0 HD1 PHE A 7 14.460 2.691 9.175 1.00 0.00 H new ATOM 0 HD2 PHE A 7 16.939 6.054 9.935 1.00 0.00 H new ATOM 0 HE1 PHE A 7 13.675 2.747 11.482 1.00 0.00 H new ATOM 0 HE2 PHE A 7 16.159 6.091 12.254 1.00 0.00 H new ATOM 0 HZ PHE A 7 14.524 4.440 13.011 1.00 0.00 H new ATOM 127 N PHE A 8 15.463 4.253 4.985 1.00 0.00 N ATOM 128 CA PHE A 8 15.907 4.128 3.621 1.00 0.00 C ATOM 129 C PHE A 8 14.939 4.839 2.725 1.00 0.00 C ATOM 130 O PHE A 8 15.253 5.123 1.577 1.00 0.00 O ATOM 131 CB PHE A 8 16.076 2.684 3.127 1.00 0.00 C ATOM 132 CG PHE A 8 15.184 1.717 3.805 1.00 0.00 C ATOM 133 CD1 PHE A 8 13.950 1.412 3.285 1.00 0.00 C ATOM 134 CD2 PHE A 8 15.588 1.124 4.976 1.00 0.00 C ATOM 135 CE1 PHE A 8 13.131 0.522 3.931 1.00 0.00 C ATOM 136 CE2 PHE A 8 14.775 0.239 5.620 1.00 0.00 C ATOM 137 CZ PHE A 8 13.545 -0.065 5.101 1.00 0.00 C ATOM 0 H PHE A 8 14.777 3.563 5.290 1.00 0.00 H new ATOM 0 HA PHE A 8 16.901 4.574 3.588 1.00 0.00 H new ATOM 0 HB2 PHE A 8 15.885 2.651 2.054 1.00 0.00 H new ATOM 0 HB3 PHE A 8 17.111 2.377 3.276 1.00 0.00 H new ATOM 0 HD1 PHE A 8 13.624 1.874 2.365 1.00 0.00 H new ATOM 0 HD2 PHE A 8 16.557 1.361 5.390 1.00 0.00 H new ATOM 0 HE1 PHE A 8 12.161 0.283 3.520 1.00 0.00 H new ATOM 0 HE2 PHE A 8 15.101 -0.223 6.540 1.00 0.00 H new ATOM 0 HZ PHE A 8 12.901 -0.766 5.611 1.00 0.00 H new ATOM 147 N ARG A 9 13.729 5.154 3.235 1.00 0.00 N ATOM 148 CA ARG A 9 12.750 5.864 2.450 1.00 0.00 C ATOM 149 C ARG A 9 13.256 7.266 2.284 1.00 0.00 C ATOM 150 O ARG A 9 12.985 7.926 1.282 1.00 0.00 O ATOM 151 CB ARG A 9 11.368 5.903 3.112 1.00 0.00 C ATOM 152 CG ARG A 9 10.268 6.321 2.143 1.00 0.00 C ATOM 153 CD ARG A 9 9.988 7.816 2.213 1.00 0.00 C ATOM 154 NE ARG A 9 8.758 8.112 1.422 1.00 0.00 N ATOM 155 CZ ARG A 9 8.314 9.397 1.292 1.00 0.00 C ATOM 156 NH1 ARG A 9 9.002 10.420 1.879 1.00 0.00 N ATOM 157 NH2 ARG A 9 7.185 9.658 0.572 1.00 0.00 N ATOM 0 H ARG A 9 13.428 4.921 4.181 1.00 0.00 H new ATOM 0 HA ARG A 9 12.624 5.349 1.498 1.00 0.00 H new ATOM 0 HB2 ARG A 9 11.135 4.919 3.518 1.00 0.00 H new ATOM 0 HB3 ARG A 9 11.391 6.597 3.952 1.00 0.00 H new ATOM 0 HG2 ARG A 9 10.558 6.053 1.127 1.00 0.00 H new ATOM 0 HG3 ARG A 9 9.355 5.770 2.370 1.00 0.00 H new ATOM 0 HD2 ARG A 9 9.854 8.127 3.249 1.00 0.00 H new ATOM 0 HD3 ARG A 9 10.835 8.378 1.818 1.00 0.00 H new ATOM 0 HE ARG A 9 8.246 7.351 0.976 1.00 0.00 H new ATOM 0 HH11 ARG A 9 9.848 10.225 2.415 1.00 0.00 H new ATOM 0 HH12 ARG A 9 8.670 11.380 1.782 1.00 0.00 H new ATOM 0 HH21 ARG A 9 6.673 8.894 0.131 1.00 0.00 H new ATOM 0 HH22 ARG A 9 6.853 10.617 0.474 1.00 0.00 H new ATOM 171 N ASN A 10 14.040 7.739 3.285 1.00 0.00 N ATOM 172 CA ASN A 10 14.608 9.063 3.243 1.00 0.00 C ATOM 173 C ASN A 10 15.442 9.113 1.992 1.00 0.00 C ATOM 174 O ASN A 10 15.531 10.144 1.328 1.00 0.00 O ATOM 175 CB ASN A 10 15.533 9.368 4.446 1.00 0.00 C ATOM 176 CG ASN A 10 14.785 9.495 5.778 1.00 0.00 C ATOM 177 OD1 ASN A 10 15.409 9.494 6.839 1.00 0.00 O ATOM 178 ND2 ASN A 10 13.422 9.601 5.732 1.00 0.00 N ATOM 0 H ASN A 10 14.279 7.205 4.121 1.00 0.00 H new ATOM 0 HA ASN A 10 13.801 9.796 3.270 1.00 0.00 H new ATOM 0 HB2 ASN A 10 16.278 8.577 4.531 1.00 0.00 H new ATOM 0 HB3 ASN A 10 16.073 10.295 4.252 1.00 0.00 H new ATOM 0 HD22 ASN A 10 12.940 9.598 4.833 1.00 0.00 H new ATOM 184 N PHE A 11 16.097 7.971 1.668 1.00 0.00 N ATOM 185 CA PHE A 11 16.880 7.883 0.466 1.00 0.00 C ATOM 186 C PHE A 11 15.895 7.692 -0.659 1.00 0.00 C ATOM 187 O PHE A 11 15.550 8.646 -1.354 1.00 0.00 O ATOM 188 CB PHE A 11 17.871 6.696 0.474 1.00 0.00 C ATOM 189 CG PHE A 11 19.125 6.996 1.222 1.00 0.00 C ATOM 190 CD1 PHE A 11 19.381 6.403 2.439 1.00 0.00 C ATOM 191 CD2 PHE A 11 20.041 7.885 0.705 1.00 0.00 C ATOM 192 CE1 PHE A 11 20.536 6.694 3.126 1.00 0.00 C ATOM 193 CE2 PHE A 11 21.193 8.175 1.390 1.00 0.00 C ATOM 194 CZ PHE A 11 21.442 7.580 2.600 1.00 0.00 C ATOM 0 H PHE A 11 16.084 7.121 2.232 1.00 0.00 H new ATOM 0 HA PHE A 11 17.483 8.785 0.363 1.00 0.00 H new ATOM 0 HB2 PHE A 11 17.387 5.827 0.919 1.00 0.00 H new ATOM 0 HB3 PHE A 11 18.121 6.430 -0.553 1.00 0.00 H new ATOM 0 HD1 PHE A 11 18.670 5.705 2.856 1.00 0.00 H new ATOM 0 HD2 PHE A 11 19.851 8.357 -0.247 1.00 0.00 H new ATOM 0 HE1 PHE A 11 20.730 6.225 4.079 1.00 0.00 H new ATOM 0 HE2 PHE A 11 21.905 8.873 0.976 1.00 0.00 H new ATOM 0 HZ PHE A 11 22.350 7.808 3.138 1.00 0.00 H new ATOM 204 N ILE A 12 15.408 6.439 -0.846 1.00 0.00 N ATOM 205 CA ILE A 12 14.439 6.154 -1.868 1.00 0.00 C ATOM 206 C ILE A 12 13.747 4.893 -1.454 1.00 0.00 C ATOM 207 O ILE A 12 14.312 4.054 -0.753 1.00 0.00 O ATOM 208 CB ILE A 12 15.000 5.923 -3.255 1.00 0.00 C ATOM 209 CG1 ILE A 12 16.085 4.829 -3.245 1.00 0.00 C ATOM 210 CG2 ILE A 12 15.529 7.255 -3.817 1.00 0.00 C ATOM 211 CD1 ILE A 12 16.381 4.317 -4.650 1.00 0.00 C ATOM 0 H ILE A 12 15.686 5.630 -0.290 1.00 0.00 H new ATOM 0 HA ILE A 12 13.797 7.032 -1.947 1.00 0.00 H new ATOM 0 HB ILE A 12 14.206 5.562 -3.909 1.00 0.00 H new ATOM 0 HG12 ILE A 12 16.998 5.226 -2.802 1.00 0.00 H new ATOM 0 HG13 ILE A 12 15.760 4.000 -2.616 1.00 0.00 H new ATOM 0 HG21 ILE A 12 15.934 7.093 -4.816 1.00 0.00 H new ATOM 0 HG22 ILE A 12 14.714 7.977 -3.868 1.00 0.00 H new ATOM 0 HG23 ILE A 12 16.314 7.639 -3.165 1.00 0.00 H new ATOM 0 HD11 ILE A 12 17.151 3.547 -4.602 1.00 0.00 H new ATOM 0 HD12 ILE A 12 15.473 3.896 -5.083 1.00 0.00 H new ATOM 0 HD13 ILE A 12 16.731 5.141 -5.271 1.00 0.00 H new ATOM 223 N LEU A 13 12.492 4.731 -1.894 1.00 0.00 N ATOM 224 CA LEU A 13 11.746 3.547 -1.572 1.00 0.00 C ATOM 225 C LEU A 13 11.238 3.000 -2.872 1.00 0.00 C ATOM 226 O LEU A 13 10.443 3.639 -3.558 1.00 0.00 O ATOM 227 CB LEU A 13 10.544 3.833 -0.653 1.00 0.00 C ATOM 228 CG LEU A 13 9.741 2.573 -0.291 1.00 0.00 C ATOM 229 CD1 LEU A 13 10.610 1.560 0.470 1.00 0.00 C ATOM 230 CD2 LEU A 13 8.479 2.938 0.507 1.00 0.00 C ATOM 0 H LEU A 13 11.991 5.409 -2.468 1.00 0.00 H new ATOM 0 HA LEU A 13 12.393 2.851 -1.038 1.00 0.00 H new ATOM 0 HB2 LEU A 13 10.900 4.304 0.263 1.00 0.00 H new ATOM 0 HB3 LEU A 13 9.883 4.548 -1.143 1.00 0.00 H new ATOM 0 HG LEU A 13 9.423 2.099 -1.220 1.00 0.00 H new ATOM 0 HD11 LEU A 13 10.015 0.680 0.712 1.00 0.00 H new ATOM 0 HD12 LEU A 13 11.456 1.266 -0.152 1.00 0.00 H new ATOM 0 HD13 LEU A 13 10.977 2.014 1.390 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.928 2.030 0.751 1.00 0.00 H new ATOM 0 HD22 LEU A 13 8.765 3.448 1.427 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.848 3.596 -0.091 1.00 0.00 H new