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= -4.31! C(o=-4.3!,f=-3.7!) USER MOD Single : A 23 ASN : amide:sc= -0.0827 X(o=-0.083,f=-0.3) USER MOD ----------------------------------------------------------------- ATOM 29 N ASP A 12 -3.005 5.463 0.804 1.00 0.00 N ATOM 30 CA ASP A 12 -2.867 4.164 1.483 1.00 0.00 C ATOM 31 C ASP A 12 -2.151 3.208 0.562 1.00 0.00 C ATOM 32 O ASP A 12 -1.211 2.498 0.954 1.00 0.00 O ATOM 33 CB ASP A 12 -4.244 3.557 1.828 1.00 0.00 C ATOM 34 CG ASP A 12 -5.078 4.370 2.795 1.00 0.00 C ATOM 35 OD1 ASP A 12 -5.995 5.114 2.345 1.00 0.00 O ATOM 36 OD2 ASP A 12 -4.865 4.264 4.013 1.00 0.00 O ATOM 0 HA ASP A 12 -2.311 4.322 2.407 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -4.809 3.428 0.905 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -4.091 2.564 2.250 1.00 0.00 H new ATOM 41 N TYR A 13 -2.569 3.260 -0.681 1.00 0.00 N ATOM 42 CA TYR A 13 -2.038 2.449 -1.747 1.00 0.00 C ATOM 43 C TYR A 13 -0.655 2.881 -2.087 1.00 0.00 C ATOM 44 O TYR A 13 0.246 2.069 -2.243 1.00 0.00 O ATOM 45 CB TYR A 13 -2.914 2.633 -2.975 1.00 0.00 C ATOM 46 CG TYR A 13 -2.426 1.919 -4.218 1.00 0.00 C ATOM 47 CD1 TYR A 13 -2.711 0.589 -4.401 1.00 0.00 C ATOM 48 CD2 TYR A 13 -1.713 2.587 -5.221 1.00 0.00 C ATOM 49 CE1 TYR A 13 -2.322 -0.078 -5.539 1.00 0.00 C ATOM 50 CE2 TYR A 13 -1.309 1.927 -6.357 1.00 0.00 C ATOM 51 CZ TYR A 13 -1.622 0.592 -6.518 1.00 0.00 C ATOM 52 OH TYR A 13 -1.248 -0.077 -7.671 1.00 0.00 O ATOM 0 H TYR A 13 -3.312 3.889 -0.986 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.021 1.406 -1.429 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.919 2.281 -2.742 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.991 3.698 -3.192 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.253 0.055 -3.635 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.478 3.634 -5.101 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.564 -1.123 -5.665 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.750 2.450 -7.119 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.763 0.536 -8.262 1.00 0.00 H new ATOM 62 N LEU A 14 -0.512 4.162 -2.201 1.00 0.00 N ATOM 63 CA LEU A 14 0.691 4.774 -2.639 1.00 0.00 C ATOM 64 C LEU A 14 1.819 4.471 -1.701 1.00 0.00 C ATOM 65 O LEU A 14 2.848 4.007 -2.110 1.00 0.00 O ATOM 66 CB LEU A 14 0.473 6.249 -2.717 1.00 0.00 C ATOM 67 CG LEU A 14 1.456 7.024 -3.555 1.00 0.00 C ATOM 68 CD1 LEU A 14 1.369 6.545 -4.986 1.00 0.00 C ATOM 69 CD2 LEU A 14 1.156 8.501 -3.465 1.00 0.00 C ATOM 0 H LEU A 14 -1.254 4.827 -1.984 1.00 0.00 H new ATOM 0 HA LEU A 14 0.959 4.380 -3.620 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.528 6.427 -3.111 1.00 0.00 H new ATOM 0 HB3 LEU A 14 0.493 6.652 -1.705 1.00 0.00 H new ATOM 0 HG LEU A 14 2.469 6.860 -3.186 1.00 0.00 H new ATOM 0 HD11 LEU A 14 2.078 7.101 -5.600 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.608 5.482 -5.029 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.359 6.706 -5.363 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.871 9.055 -4.073 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.146 8.690 -3.829 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.234 8.826 -2.427 1.00 0.00 H new ATOM 81 N SER A 15 1.596 4.686 -0.443 1.00 0.00 N ATOM 82 CA SER A 15 2.612 4.417 0.546 1.00 0.00 C ATOM 83 C SER A 15 2.910 2.901 0.611 1.00 0.00 C ATOM 84 O SER A 15 4.067 2.485 0.825 1.00 0.00 O ATOM 85 CB SER A 15 2.179 4.965 1.915 1.00 0.00 C ATOM 86 OG SER A 15 3.205 4.820 2.895 1.00 0.00 O ATOM 0 H SER A 15 0.719 5.048 -0.068 1.00 0.00 H new ATOM 0 HA SER A 15 3.533 4.925 0.259 1.00 0.00 H new ATOM 0 HB2 SER A 15 1.916 6.018 1.818 1.00 0.00 H new ATOM 0 HB3 SER A 15 1.282 4.442 2.248 1.00 0.00 H new ATOM 0 HG SER A 15 2.893 5.181 3.751 1.00 0.00 H new ATOM 92 N ASP A 16 1.881 2.092 0.372 1.00 0.00 N ATOM 93 CA ASP A 16 1.998 0.629 0.434 1.00 0.00 C ATOM 94 C ASP A 16 2.864 0.126 -0.684 1.00 0.00 C ATOM 95 O ASP A 16 3.890 -0.523 -0.465 1.00 0.00 O ATOM 96 CB ASP A 16 0.639 -0.020 0.250 1.00 0.00 C ATOM 97 CG ASP A 16 0.477 -1.331 0.984 1.00 0.00 C ATOM 98 OD1 ASP A 16 0.356 -1.324 2.235 1.00 0.00 O ATOM 99 OD2 ASP A 16 0.406 -2.381 0.333 1.00 0.00 O ATOM 0 H ASP A 16 0.947 2.424 0.131 1.00 0.00 H new ATOM 0 HA ASP A 16 2.424 0.380 1.406 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.131 0.672 0.590 1.00 0.00 H new ATOM 0 HB3 ASP A 16 0.469 -0.188 -0.814 1.00 0.00 H new ATOM 104 N HIS A 17 2.480 0.445 -1.893 1.00 0.00 N ATOM 105 CA HIS A 17 3.166 -0.112 -3.007 1.00 0.00 C ATOM 106 C HIS A 17 4.566 0.476 -3.147 1.00 0.00 C ATOM 107 O HIS A 17 5.457 -0.175 -3.644 1.00 0.00 O ATOM 108 CB HIS A 17 2.359 -0.062 -4.335 1.00 0.00 C ATOM 109 CG HIS A 17 2.319 1.254 -5.075 1.00 0.00 C ATOM 110 ND1 HIS A 17 2.129 1.347 -6.431 1.00 0.00 N ATOM 111 CD2 HIS A 17 2.444 2.524 -4.636 1.00 0.00 C ATOM 112 CE1 HIS A 17 2.147 2.632 -6.759 1.00 0.00 C ATOM 113 NE2 HIS A 17 2.333 3.392 -5.706 1.00 0.00 N ATOM 0 H HIS A 17 1.711 1.075 -2.119 1.00 0.00 H new ATOM 0 HA HIS A 17 3.276 -1.175 -2.794 1.00 0.00 H new ATOM 0 HB2 HIS A 17 2.771 -0.814 -5.008 1.00 0.00 H new ATOM 0 HB3 HIS A 17 1.333 -0.357 -4.117 1.00 0.00 H new ATOM 0 HD1 HIS A 17 1.997 0.566 -7.073 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.606 2.816 -3.609 1.00 0.00 H new ATOM 0 HE1 HIS A 17 2.024 3.005 -7.765 1.00 0.00 H new ATOM 121 N LEU A 18 4.727 1.708 -2.675 1.00 0.00 N ATOM 122 CA LEU A 18 5.984 2.423 -2.708 1.00 0.00 C ATOM 123 C LEU A 18 6.995 1.743 -1.814 1.00 0.00 C ATOM 124 O LEU A 18 8.140 1.520 -2.232 1.00 0.00 O ATOM 125 CB LEU A 18 5.736 3.899 -2.289 1.00 0.00 C ATOM 126 CG LEU A 18 6.913 4.896 -2.181 1.00 0.00 C ATOM 127 CD1 LEU A 18 7.704 4.665 -0.916 1.00 0.00 C ATOM 128 CD2 LEU A 18 7.814 4.829 -3.409 1.00 0.00 C ATOM 0 H LEU A 18 3.968 2.242 -2.252 1.00 0.00 H new ATOM 0 HA LEU A 18 6.395 2.417 -3.718 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.024 4.319 -2.999 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.243 3.878 -1.317 1.00 0.00 H new ATOM 0 HG LEU A 18 6.491 5.900 -2.136 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.526 5.379 -0.865 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.054 4.797 -0.051 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.104 3.651 -0.917 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.631 5.542 -3.300 1.00 0.00 H new ATOM 0 HD22 LEU A 18 8.222 3.823 -3.507 1.00 0.00 H new ATOM 0 HD23 LEU A 18 7.235 5.074 -4.299 1.00 0.00 H new ATOM 140 N TRP A 19 6.576 1.384 -0.590 1.00 0.00 N ATOM 141 CA TRP A 19 7.499 0.778 0.348 1.00 0.00 C ATOM 142 C TRP A 19 8.015 -0.511 -0.258 1.00 0.00 C ATOM 143 O TRP A 19 9.219 -0.804 -0.255 1.00 0.00 O ATOM 144 CB TRP A 19 6.846 0.542 1.771 1.00 0.00 C ATOM 145 CG TRP A 19 6.282 -0.848 2.064 1.00 0.00 C ATOM 146 CD1 TRP A 19 4.986 -1.192 2.120 1.00 0.00 C ATOM 147 CD2 TRP A 19 7.018 -2.057 2.341 1.00 0.00 C ATOM 148 NE1 TRP A 19 4.859 -2.531 2.389 1.00 0.00 N ATOM 149 CE2 TRP A 19 6.099 -3.077 2.532 1.00 0.00 C ATOM 150 CE3 TRP A 19 8.361 -2.357 2.428 1.00 0.00 C ATOM 151 CZ2 TRP A 19 6.492 -4.383 2.807 1.00 0.00 C ATOM 152 CZ3 TRP A 19 8.751 -3.644 2.701 1.00 0.00 C ATOM 153 CH2 TRP A 19 7.819 -4.643 2.889 1.00 0.00 C ATOM 0 H TRP A 19 5.624 1.504 -0.244 1.00 0.00 H new ATOM 0 HA TRP A 19 8.331 1.460 0.523 1.00 0.00 H new ATOM 0 HB2 TRP A 19 7.597 0.767 2.528 1.00 0.00 H new ATOM 0 HB3 TRP A 19 6.041 1.266 1.896 1.00 0.00 H new ATOM 0 HD1 TRP A 19 4.160 -0.511 1.974 1.00 0.00 H new ATOM 0 HE1 TRP A 19 3.977 -3.037 2.469 1.00 0.00 H new ATOM 0 HE3 TRP A 19 9.101 -1.584 2.282 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 5.762 -5.165 2.951 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 9.803 -3.878 2.770 1.00 0.00 H new ATOM 0 HH2 TRP A 19 8.152 -5.647 3.105 1.00 0.00 H new ATOM 164 N ARG A 20 7.098 -1.265 -0.806 1.00 0.00 N ATOM 165 CA ARG A 20 7.403 -2.522 -1.369 1.00 0.00 C ATOM 166 C ARG A 20 8.169 -2.393 -2.682 1.00 0.00 C ATOM 167 O ARG A 20 8.925 -3.262 -3.039 1.00 0.00 O ATOM 168 CB ARG A 20 6.143 -3.315 -1.489 1.00 0.00 C ATOM 169 CG ARG A 20 6.355 -4.793 -1.657 1.00 0.00 C ATOM 170 CD ARG A 20 5.262 -5.516 -0.920 1.00 0.00 C ATOM 171 NE ARG A 20 3.933 -5.075 -1.357 1.00 0.00 N ATOM 172 CZ ARG A 20 2.966 -4.654 -0.541 1.00 0.00 C ATOM 173 NH1 ARG A 20 3.027 -4.903 0.760 1.00 0.00 N ATOM 174 NH2 ARG A 20 1.908 -4.055 -1.039 1.00 0.00 N ATOM 0 H ARG A 20 6.113 -1.007 -0.867 1.00 0.00 H new ATOM 0 HA ARG A 20 8.082 -3.063 -0.710 1.00 0.00 H new ATOM 0 HB2 ARG A 20 5.535 -3.146 -0.600 1.00 0.00 H new ATOM 0 HB3 ARG A 20 5.573 -2.943 -2.340 1.00 0.00 H new ATOM 0 HG2 ARG A 20 6.341 -5.060 -2.714 1.00 0.00 H new ATOM 0 HG3 ARG A 20 7.331 -5.083 -1.268 1.00 0.00 H new ATOM 0 HD2 ARG A 20 5.361 -6.589 -1.082 1.00 0.00 H new ATOM 0 HD3 ARG A 20 5.369 -5.344 0.151 1.00 0.00 H new ATOM 0 HE ARG A 20 3.734 -5.092 -2.357 1.00 0.00 H new ATOM 0 HH11 ARG A 20 3.818 -5.420 1.144 1.00 0.00 H new ATOM 0 HH12 ARG A 20 2.283 -4.577 1.377 1.00 0.00 H new ATOM 0 HH21 ARG A 20 1.829 -3.914 -2.046 1.00 0.00 H new ATOM 0 HH22 ARG A 20 1.166 -3.731 -0.419 1.00 0.00 H new ATOM 188 N ALA A 21 7.985 -1.285 -3.369 1.00 0.00 N ATOM 189 CA ALA A 21 8.674 -1.024 -4.624 1.00 0.00 C ATOM 190 C ALA A 21 10.138 -0.738 -4.361 1.00 0.00 C ATOM 191 O ALA A 21 11.006 -1.117 -5.138 1.00 0.00 O ATOM 192 CB ALA A 21 8.022 0.147 -5.376 1.00 0.00 C ATOM 0 H ALA A 21 7.355 -0.538 -3.077 1.00 0.00 H new ATOM 0 HA ALA A 21 8.595 -1.911 -5.253 1.00 0.00 H new ATOM 0 HB1 ALA A 21 8.556 0.322 -6.310 1.00 0.00 H new ATOM 0 HB2 ALA A 21 6.981 -0.094 -5.592 1.00 0.00 H new ATOM 0 HB3 ALA A 21 8.066 1.045 -4.760 1.00 0.00 H new ATOM 198 N LEU A 22 10.414 -0.098 -3.243 1.00 0.00 N ATOM 199 CA LEU A 22 11.777 0.233 -2.897 1.00 0.00 C ATOM 200 C LEU A 22 12.463 -0.985 -2.275 1.00 0.00 C ATOM 201 O LEU A 22 13.667 -1.166 -2.407 1.00 0.00 O ATOM 202 CB LEU A 22 11.802 1.462 -1.951 1.00 0.00 C ATOM 203 CG LEU A 22 11.534 1.233 -0.455 1.00 0.00 C ATOM 204 CD1 LEU A 22 12.832 1.035 0.305 1.00 0.00 C ATOM 205 CD2 LEU A 22 10.729 2.362 0.152 1.00 0.00 C ATOM 0 H LEU A 22 9.715 0.201 -2.563 1.00 0.00 H new ATOM 0 HA LEU A 22 12.331 0.502 -3.796 1.00 0.00 H new ATOM 0 HB2 LEU A 22 12.779 1.935 -2.045 1.00 0.00 H new ATOM 0 HB3 LEU A 22 11.065 2.178 -2.315 1.00 0.00 H new ATOM 0 HG LEU A 22 10.941 0.323 -0.370 1.00 0.00 H new ATOM 0 HD11 LEU A 22 12.615 0.875 1.361 1.00 0.00 H new ATOM 0 HD12 LEU A 22 13.358 0.167 -0.093 1.00 0.00 H new ATOM 0 HD13 LEU A 22 13.458 1.921 0.194 1.00 0.00 H new ATOM 0 HD21 LEU A 22 10.561 2.161 1.210 1.00 0.00 H new ATOM 0 HD22 LEU A 22 11.276 3.299 0.042 1.00 0.00 H new ATOM 0 HD23 LEU A 22 9.769 2.440 -0.359 1.00 0.00 H new ATOM 217 N ASN A 23 11.682 -1.819 -1.604 1.00 0.00 N ATOM 218 CA ASN A 23 12.223 -3.016 -0.953 1.00 0.00 C ATOM 219 C ASN A 23 12.270 -4.215 -1.866 1.00 0.00 C ATOM 220 O ASN A 23 13.004 -5.169 -1.606 1.00 0.00 O ATOM 221 CB ASN A 23 11.480 -3.375 0.356 1.00 0.00 C ATOM 222 CG ASN A 23 11.878 -2.492 1.520 1.00 0.00 C ATOM 223 OD1 ASN A 23 12.799 -2.815 2.268 1.00 0.00 O ATOM 224 ND2 ASN A 23 11.217 -1.382 1.679 1.00 0.00 N ATOM 0 H ASN A 23 10.676 -1.695 -1.493 1.00 0.00 H new ATOM 0 HA ASN A 23 13.249 -2.752 -0.698 1.00 0.00 H new ATOM 0 HB2 ASN A 23 10.406 -3.290 0.193 1.00 0.00 H new ATOM 0 HB3 ASN A 23 11.683 -4.415 0.610 1.00 0.00 H new ATOM 0 HD21 ASN A 23 11.458 -0.750 2.442 1.00 0.00 H new ATOM 0 HD22 ASN A 23 10.458 -1.144 1.040 1.00 0.00 H new ATOM 231 N ALA A 24 11.500 -4.194 -2.910 1.00 0.00 N ATOM 232 CA ALA A 24 11.443 -5.312 -3.817 1.00 0.00 C ATOM 233 C ALA A 24 11.342 -4.833 -5.248 1.00 0.00 C ATOM 234 O ALA A 24 12.400 -4.710 -5.908 1.00 0.00 O ATOM 235 CB ALA A 24 10.290 -6.239 -3.455 1.00 0.00 C ATOM 236 OXT ALA A 24 10.225 -4.563 -5.731 1.00 0.00 O ATOM 0 H ALA A 24 10.896 -3.411 -3.161 1.00 0.00 H new ATOM 0 HA ALA A 24 12.367 -5.882 -3.724 1.00 0.00 H new ATOM 0 HB1 ALA A 24 10.264 -7.077 -4.152 1.00 0.00 H new ATOM 0 HB2 ALA A 24 10.429 -6.614 -2.441 1.00 0.00 H new ATOM 0 HB3 ALA A 24 9.350 -5.690 -3.513 1.00 0.00 H new