USER MOD reduce.3.24.130724 H: found=0, std=0, add=88, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 86 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 Set 1.1: A 3 TYR OH : rot -100:sc= 0.395 USER MOD Set 1.2: A 7 HIS : no HE2:sc= -0.236 K(o=0.16,f=-11!) USER MOD Single : A 1 ILE N :NH3+ 154:sc= -0.346 (180deg=-1.71!) USER MOD Single : A 2 ASN : amide:sc= 0.207 X(o=0.21,f=-0.016) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 2.007 -8.518 -3.374 1.00 0.00 N ATOM 2 CA ILE A 1 1.969 -7.965 -2.031 1.00 0.00 C ATOM 3 C ILE A 1 0.663 -7.192 -1.839 1.00 0.00 C ATOM 4 O ILE A 1 0.134 -6.615 -2.788 1.00 0.00 O ATOM 5 CB ILE A 1 3.223 -7.130 -1.760 1.00 0.00 C ATOM 6 CG1 ILE A 1 3.545 -6.223 -2.950 1.00 0.00 C ATOM 7 CG2 ILE A 1 4.406 -8.024 -1.384 1.00 0.00 C ATOM 8 CD1 ILE A 1 3.510 -4.749 -2.541 1.00 0.00 C ATOM 0 H1 ILE A 1 2.996 -8.647 -3.669 1.00 0.00 H new ATOM 0 H2 ILE A 1 1.520 -9.437 -3.385 1.00 0.00 H new ATOM 0 H3 ILE A 1 1.532 -7.867 -4.031 1.00 0.00 H new ATOM 0 HA ILE A 1 1.979 -8.764 -1.290 1.00 0.00 H new ATOM 0 HB ILE A 1 3.025 -6.483 -0.906 1.00 0.00 H new ATOM 0 HG12 ILE A 1 4.530 -6.471 -3.345 1.00 0.00 H new ATOM 0 HG13 ILE A 1 2.827 -6.399 -3.751 1.00 0.00 H new ATOM 0 HG21 ILE A 1 5.284 -7.406 -1.197 1.00 0.00 H new ATOM 0 HG22 ILE A 1 4.163 -8.591 -0.485 1.00 0.00 H new ATOM 0 HG23 ILE A 1 4.615 -8.713 -2.202 1.00 0.00 H new ATOM 0 HD11 ILE A 1 3.742 -4.126 -3.405 1.00 0.00 H new ATOM 0 HD12 ILE A 1 2.517 -4.498 -2.169 1.00 0.00 H new ATOM 0 HD13 ILE A 1 4.246 -4.571 -1.757 1.00 0.00 H new ATOM 20 N ASN A 2 0.180 -7.207 -0.606 1.00 0.00 N ATOM 21 CA ASN A 2 -1.055 -6.515 -0.277 1.00 0.00 C ATOM 22 C ASN A 2 -0.745 -5.345 0.658 1.00 0.00 C ATOM 23 O ASN A 2 -1.591 -4.478 0.875 1.00 0.00 O ATOM 24 CB ASN A 2 -2.035 -7.446 0.439 1.00 0.00 C ATOM 25 CG ASN A 2 -3.461 -7.242 -0.075 1.00 0.00 C ATOM 26 OD1 ASN A 2 -4.207 -8.180 -0.304 1.00 0.00 O ATOM 27 ND2 ASN A 2 -3.798 -5.966 -0.244 1.00 0.00 N ATOM 0 H ASN A 2 0.621 -7.688 0.178 1.00 0.00 H new ATOM 0 HA ASN A 2 -1.504 -6.166 -1.207 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -1.735 -8.483 0.286 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -2.001 -7.259 1.512 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -4.729 -5.725 -0.584 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -3.125 -5.229 -0.033 1.00 0.00 H new ATOM 34 N TYR A 3 0.469 -5.358 1.188 1.00 0.00 N ATOM 35 CA TYR A 3 0.900 -4.308 2.096 1.00 0.00 C ATOM 36 C TYR A 3 0.873 -2.942 1.407 1.00 0.00 C ATOM 37 O TYR A 3 0.802 -1.909 2.072 1.00 0.00 O ATOM 38 CB TYR A 3 2.344 -4.646 2.475 1.00 0.00 C ATOM 39 CG TYR A 3 3.137 -3.458 3.023 1.00 0.00 C ATOM 40 CD1 TYR A 3 3.065 -3.139 4.364 1.00 0.00 C ATOM 41 CD2 TYR A 3 3.926 -2.706 2.176 1.00 0.00 C ATOM 42 CE1 TYR A 3 3.812 -2.021 4.879 1.00 0.00 C ATOM 43 CE2 TYR A 3 4.673 -1.588 2.692 1.00 0.00 C ATOM 44 CZ TYR A 3 4.579 -1.301 4.018 1.00 0.00 C ATOM 45 OH TYR A 3 5.285 -0.245 4.504 1.00 0.00 O ATOM 0 H TYR A 3 1.168 -6.079 1.006 1.00 0.00 H new ATOM 0 HA TYR A 3 0.241 -4.255 2.963 1.00 0.00 H new ATOM 0 HB2 TYR A 3 2.337 -5.440 3.221 1.00 0.00 H new ATOM 0 HB3 TYR A 3 2.857 -5.038 1.597 1.00 0.00 H new ATOM 0 HD1 TYR A 3 2.448 -3.728 5.027 1.00 0.00 H new ATOM 0 HD2 TYR A 3 3.983 -2.956 1.127 1.00 0.00 H new ATOM 0 HE1 TYR A 3 3.764 -1.760 5.926 1.00 0.00 H new ATOM 0 HE2 TYR A 3 5.294 -0.991 2.041 1.00 0.00 H new ATOM 0 HH TYR A 3 4.808 0.587 4.305 1.00 0.00 H new ATOM 55 N TRP A 4 0.931 -2.981 0.084 1.00 0.00 N ATOM 56 CA TRP A 4 0.914 -1.759 -0.702 1.00 0.00 C ATOM 57 C TRP A 4 -0.289 -0.926 -0.255 1.00 0.00 C ATOM 58 O TRP A 4 -0.248 0.302 -0.294 1.00 0.00 O ATOM 59 CB TRP A 4 0.902 -2.070 -2.199 1.00 0.00 C ATOM 60 CG TRP A 4 1.994 -1.349 -2.993 1.00 0.00 C ATOM 61 CD1 TRP A 4 1.844 -0.510 -4.027 1.00 0.00 C ATOM 62 CD2 TRP A 4 3.417 -1.439 -2.775 1.00 0.00 C ATOM 63 NE1 TRP A 4 3.062 -0.054 -4.489 1.00 0.00 N ATOM 64 CE2 TRP A 4 4.049 -0.637 -3.703 1.00 0.00 C ATOM 65 CE3 TRP A 4 4.147 -2.174 -1.824 1.00 0.00 C ATOM 66 CZ2 TRP A 4 5.440 -0.493 -3.772 1.00 0.00 C ATOM 67 CZ3 TRP A 4 5.536 -2.019 -1.906 1.00 0.00 C ATOM 68 CH2 TRP A 4 6.188 -1.215 -2.835 1.00 0.00 C ATOM 0 H TRP A 4 0.990 -3.840 -0.464 1.00 0.00 H new ATOM 0 HA TRP A 4 1.821 -1.179 -0.533 1.00 0.00 H new ATOM 0 HB2 TRP A 4 1.016 -3.145 -2.337 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -0.071 -1.798 -2.609 1.00 0.00 H new ATOM 0 HD1 TRP A 4 0.890 -0.226 -4.446 1.00 0.00 H new ATOM 0 HE1 TRP A 4 3.210 0.592 -5.264 1.00 0.00 H new ATOM 0 HE3 TRP A 4 3.674 -2.808 -1.089 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 5.911 0.141 -4.509 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 6.144 -2.562 -1.198 1.00 0.00 H new ATOM 0 HH2 TRP A 4 7.266 -1.148 -2.833 1.00 0.00 H new ATOM 79 N LEU A 5 -1.333 -1.629 0.160 1.00 0.00 N ATOM 80 CA LEU A 5 -2.546 -0.970 0.614 1.00 0.00 C ATOM 81 C LEU A 5 -2.205 -0.015 1.759 1.00 0.00 C ATOM 82 O LEU A 5 -2.977 0.891 2.069 1.00 0.00 O ATOM 83 CB LEU A 5 -3.615 -2.004 0.974 1.00 0.00 C ATOM 84 CG LEU A 5 -4.951 -1.871 0.239 1.00 0.00 C ATOM 85 CD1 LEU A 5 -4.762 -2.023 -1.272 1.00 0.00 C ATOM 86 CD2 LEU A 5 -5.980 -2.860 0.790 1.00 0.00 C ATOM 0 H LEU A 5 -1.364 -2.648 0.191 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.974 -0.368 -0.187 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.212 -2.998 0.777 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.805 -1.943 2.046 1.00 0.00 H new ATOM 0 HG LEU A 5 -5.341 -0.869 0.416 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -5.726 -1.924 -1.771 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -4.085 -1.249 -1.634 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -4.340 -3.004 -1.489 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.920 -2.745 0.251 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -5.611 -3.878 0.663 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -6.143 -2.663 1.850 1.00 0.00 H new ATOM 98 N ALA A 6 -1.046 -0.250 2.358 1.00 0.00 N ATOM 99 CA ALA A 6 -0.593 0.579 3.462 1.00 0.00 C ATOM 100 C ALA A 6 -0.003 1.878 2.911 1.00 0.00 C ATOM 101 O ALA A 6 0.178 2.844 3.650 1.00 0.00 O ATOM 102 CB ALA A 6 0.412 -0.205 4.309 1.00 0.00 C ATOM 0 H ALA A 6 -0.408 -1.002 2.099 1.00 0.00 H new ATOM 0 HA ALA A 6 -1.428 0.846 4.110 1.00 0.00 H new ATOM 0 HB1 ALA A 6 0.752 0.416 5.137 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -0.065 -1.103 4.701 1.00 0.00 H new ATOM 0 HB3 ALA A 6 1.266 -0.487 3.693 1.00 0.00 H new ATOM 108 N HIS A 7 0.280 1.860 1.617 1.00 0.00 N ATOM 109 CA HIS A 7 0.845 3.025 0.958 1.00 0.00 C ATOM 110 C HIS A 7 0.046 3.336 -0.309 1.00 0.00 C ATOM 111 O HIS A 7 0.517 4.066 -1.181 1.00 0.00 O ATOM 112 CB HIS A 7 2.337 2.823 0.683 1.00 0.00 C ATOM 113 CG HIS A 7 3.173 2.653 1.929 1.00 0.00 C ATOM 114 ND1 HIS A 7 3.566 3.718 2.719 1.00 0.00 N ATOM 115 CD2 HIS A 7 3.685 1.531 2.512 1.00 0.00 C ATOM 116 CE1 HIS A 7 4.283 3.248 3.729 1.00 0.00 C ATOM 117 NE2 HIS A 7 4.356 1.892 3.598 1.00 0.00 N ATOM 0 H HIS A 7 0.128 1.057 1.007 1.00 0.00 H new ATOM 0 HA HIS A 7 0.770 3.891 1.615 1.00 0.00 H new ATOM 0 HB2 HIS A 7 2.464 1.945 0.050 1.00 0.00 H new ATOM 0 HB3 HIS A 7 2.711 3.678 0.120 1.00 0.00 H new ATOM 0 HD1 HIS A 7 3.342 4.699 2.552 1.00 0.00 H new ATOM 0 HD2 HIS A 7 3.565 0.520 2.151 1.00 0.00 H new ATOM 0 HE1 HIS A 7 4.731 3.835 4.517 1.00 0.00 H new ATOM 126 N ALA A 8 -1.149 2.768 -0.371 1.00 0.00 N ATOM 127 CA ALA A 8 -2.018 2.976 -1.517 1.00 0.00 C ATOM 128 C ALA A 8 -2.026 4.461 -1.883 1.00 0.00 C ATOM 129 O ALA A 8 -1.357 4.875 -2.829 1.00 0.00 O ATOM 130 CB ALA A 8 -3.418 2.447 -1.198 1.00 0.00 C ATOM 0 H ALA A 8 -1.536 2.164 0.354 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.650 2.425 -2.383 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -4.070 2.603 -2.057 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -3.362 1.382 -0.973 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -3.820 2.979 -0.336 1.00 0.00 H new ATOM 136 N LYS A 9 -2.790 5.224 -1.115 1.00 0.00 N ATOM 137 CA LYS A 9 -2.894 6.654 -1.347 1.00 0.00 C ATOM 138 C LYS A 9 -1.523 7.201 -1.751 1.00 0.00 C ATOM 139 O LYS A 9 -1.413 7.956 -2.716 1.00 0.00 O ATOM 140 CB LYS A 9 -3.498 7.353 -0.127 1.00 0.00 C ATOM 141 CG LYS A 9 -5.018 7.471 -0.261 1.00 0.00 C ATOM 142 CD LYS A 9 -5.729 6.500 0.685 1.00 0.00 C ATOM 143 CE LYS A 9 -6.505 7.257 1.765 1.00 0.00 C ATOM 144 NZ LYS A 9 -6.639 6.427 2.983 1.00 0.00 N ATOM 0 H LYS A 9 -3.343 4.878 -0.331 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.576 6.857 -2.172 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.251 6.795 0.776 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.061 8.345 -0.018 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.328 8.492 -0.040 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -5.313 7.264 -1.290 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -6.412 5.868 0.117 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -4.998 5.841 1.152 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -5.991 8.187 2.006 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -7.493 7.526 1.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -7.168 6.955 3.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -7.149 5.551 2.752 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -5.694 6.191 3.348 1.00 0.00 H new ATOM 158 N ALA A 10 -0.514 6.799 -0.994 1.00 0.00 N ATOM 159 CA ALA A 10 0.845 7.240 -1.261 1.00 0.00 C ATOM 160 C ALA A 10 1.087 7.244 -2.772 1.00 0.00 C ATOM 161 O ALA A 10 0.690 6.312 -3.470 1.00 0.00 O ATOM 162 CB ALA A 10 1.830 6.338 -0.515 1.00 0.00 C ATOM 0 H ALA A 10 -0.610 6.172 -0.195 1.00 0.00 H new ATOM 0 HA ALA A 10 0.997 8.257 -0.900 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.849 6.668 -0.715 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.634 6.393 0.556 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.709 5.309 -0.854 1.00 0.00 H new ATOM 168 N GLY A 11 1.736 8.303 -3.233 1.00 0.00 N ATOM 169 CA GLY A 11 2.036 8.440 -4.648 1.00 0.00 C ATOM 170 C GLY A 11 3.314 9.254 -4.861 1.00 0.00 C ATOM 171 O GLY A 11 3.694 9.533 -5.997 1.00 0.00 O ATOM 0 H GLY A 11 2.063 9.075 -2.651 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.150 7.453 -5.096 1.00 0.00 H new ATOM 0 HA3 GLY A 11 1.202 8.926 -5.155 1.00 0.00 H new TER 175 GLY A 11