USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 92 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 59 SER OG : rot 180:sc= 0 USER MOD Single : A 62 THR OG1 : rot -36:sc= 0.657 USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 MET CE :methyl -123:sc= -2.93 (180deg=-6.15!) USER MOD Single : A 68 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 39 N ALA A 58 3.922 6.044 -6.500 1.00 0.00 N ATOM 40 CA ALA A 58 5.065 5.138 -6.511 1.00 0.00 C ATOM 41 C ALA A 58 5.366 4.618 -5.110 1.00 0.00 C ATOM 42 O ALA A 58 5.094 3.460 -4.795 1.00 0.00 O ATOM 43 CB ALA A 58 6.285 5.837 -7.091 1.00 0.00 C ATOM 0 HA ALA A 58 4.816 4.284 -7.141 1.00 0.00 H new ATOM 0 HB1 ALA A 58 7.131 5.150 -7.093 1.00 0.00 H new ATOM 0 HB2 ALA A 58 6.072 6.154 -8.112 1.00 0.00 H new ATOM 0 HB3 ALA A 58 6.528 6.709 -6.484 1.00 0.00 H new ATOM 49 N SER A 59 5.931 5.482 -4.272 1.00 0.00 N ATOM 50 CA SER A 59 6.270 5.109 -2.904 1.00 0.00 C ATOM 51 C SER A 59 5.012 4.813 -2.093 1.00 0.00 C ATOM 52 O SER A 59 5.028 3.980 -1.187 1.00 0.00 O ATOM 53 CB SER A 59 7.072 6.225 -2.233 1.00 0.00 C ATOM 54 OG SER A 59 8.459 6.081 -2.486 1.00 0.00 O ATOM 0 H SER A 59 6.163 6.445 -4.517 1.00 0.00 H new ATOM 0 HA SER A 59 6.878 4.205 -2.940 1.00 0.00 H new ATOM 0 HB2 SER A 59 6.731 7.193 -2.600 1.00 0.00 H new ATOM 0 HB3 SER A 59 6.892 6.210 -1.158 1.00 0.00 H new ATOM 0 HG SER A 59 8.949 6.808 -2.047 1.00 0.00 H new ATOM 60 N ALA A 60 3.925 5.501 -2.425 1.00 0.00 N ATOM 61 CA ALA A 60 2.659 5.311 -1.728 1.00 0.00 C ATOM 62 C ALA A 60 1.944 4.057 -2.218 1.00 0.00 C ATOM 63 O ALA A 60 1.450 3.260 -1.420 1.00 0.00 O ATOM 64 CB ALA A 60 1.769 6.532 -1.909 1.00 0.00 C ATOM 0 H ALA A 60 3.895 6.195 -3.172 1.00 0.00 H new ATOM 0 HA ALA A 60 2.873 5.184 -0.667 1.00 0.00 H new ATOM 0 HB1 ALA A 60 0.827 6.377 -1.383 1.00 0.00 H new ATOM 0 HB2 ALA A 60 2.270 7.411 -1.503 1.00 0.00 H new ATOM 0 HB3 ALA A 60 1.572 6.684 -2.970 1.00 0.00 H new ATOM 70 N PHE A 61 1.893 3.886 -3.536 1.00 0.00 N ATOM 71 CA PHE A 61 1.239 2.727 -4.132 1.00 0.00 C ATOM 72 C PHE A 61 1.863 1.432 -3.629 1.00 0.00 C ATOM 73 O PHE A 61 1.186 0.412 -3.503 1.00 0.00 O ATOM 74 CB PHE A 61 1.327 2.792 -5.656 1.00 0.00 C ATOM 75 CG PHE A 61 0.619 1.663 -6.352 1.00 0.00 C ATOM 76 CD1 PHE A 61 -0.595 1.190 -5.878 1.00 0.00 C ATOM 77 CD2 PHE A 61 1.167 1.076 -7.481 1.00 0.00 C ATOM 78 CE1 PHE A 61 -1.248 0.152 -6.517 1.00 0.00 C ATOM 79 CE2 PHE A 61 0.520 0.038 -8.123 1.00 0.00 C ATOM 80 CZ PHE A 61 -0.689 -0.424 -7.641 1.00 0.00 C ATOM 0 H PHE A 61 2.297 4.536 -4.211 1.00 0.00 H new ATOM 0 HA PHE A 61 0.190 2.742 -3.836 1.00 0.00 H new ATOM 0 HB2 PHE A 61 0.905 3.738 -5.995 1.00 0.00 H new ATOM 0 HB3 PHE A 61 2.376 2.788 -5.951 1.00 0.00 H new ATOM 0 HD1 PHE A 61 -1.036 1.637 -4.999 1.00 0.00 H new ATOM 0 HD2 PHE A 61 2.111 1.434 -7.864 1.00 0.00 H new ATOM 0 HE1 PHE A 61 -2.193 -0.208 -6.138 1.00 0.00 H new ATOM 0 HE2 PHE A 61 0.959 -0.412 -9.001 1.00 0.00 H new ATOM 0 HZ PHE A 61 -1.197 -1.235 -8.142 1.00 0.00 H new ATOM 90 N THR A 62 3.157 1.483 -3.335 1.00 0.00 N ATOM 91 CA THR A 62 3.870 0.315 -2.834 1.00 0.00 C ATOM 92 C THR A 62 3.593 0.102 -1.346 1.00 0.00 C ATOM 93 O THR A 62 4.112 -0.835 -0.739 1.00 0.00 O ATOM 94 CB THR A 62 5.373 0.471 -3.068 1.00 0.00 C ATOM 95 OG1 THR A 62 6.066 -0.699 -2.670 1.00 0.00 O ATOM 96 CG2 THR A 62 5.978 1.639 -2.320 1.00 0.00 C ATOM 0 H THR A 62 3.733 2.319 -3.435 1.00 0.00 H new ATOM 0 HA THR A 62 3.513 -0.559 -3.379 1.00 0.00 H new ATOM 0 HB THR A 62 5.481 0.651 -4.138 1.00 0.00 H new ATOM 0 HG1 THR A 62 5.635 -1.081 -1.877 1.00 0.00 H new ATOM 0 HG21 THR A 62 7.046 1.692 -2.530 1.00 0.00 H new ATOM 0 HG22 THR A 62 5.499 2.564 -2.641 1.00 0.00 H new ATOM 0 HG23 THR A 62 5.825 1.504 -1.249 1.00 0.00 H new ATOM 104 N LYS A 63 2.774 0.976 -0.761 1.00 0.00 N ATOM 105 CA LYS A 63 2.435 0.875 0.654 1.00 0.00 C ATOM 106 C LYS A 63 0.947 0.595 0.837 1.00 0.00 C ATOM 107 O LYS A 63 0.563 -0.329 1.554 1.00 0.00 O ATOM 108 CB LYS A 63 2.819 2.164 1.385 1.00 0.00 C ATOM 109 CG LYS A 63 3.562 1.924 2.689 1.00 0.00 C ATOM 110 CD LYS A 63 2.604 1.626 3.830 1.00 0.00 C ATOM 111 CE LYS A 63 3.209 0.649 4.825 1.00 0.00 C ATOM 112 NZ LYS A 63 2.261 0.317 5.924 1.00 0.00 N ATOM 0 H LYS A 63 2.335 1.759 -1.246 1.00 0.00 H new ATOM 0 HA LYS A 63 2.997 0.044 1.080 1.00 0.00 H new ATOM 0 HB2 LYS A 63 3.441 2.773 0.729 1.00 0.00 H new ATOM 0 HB3 LYS A 63 1.916 2.738 1.591 1.00 0.00 H new ATOM 0 HG2 LYS A 63 4.254 1.091 2.567 1.00 0.00 H new ATOM 0 HG3 LYS A 63 4.160 2.801 2.935 1.00 0.00 H new ATOM 0 HD2 LYS A 63 2.345 2.554 4.341 1.00 0.00 H new ATOM 0 HD3 LYS A 63 1.678 1.213 3.430 1.00 0.00 H new ATOM 0 HE2 LYS A 63 3.498 -0.265 4.306 1.00 0.00 H new ATOM 0 HE3 LYS A 63 4.118 1.077 5.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 2.712 -0.352 6.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 2.005 1.185 6.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 1.404 -0.115 5.524 1.00 0.00 H new ATOM 126 N LYS A 64 0.113 1.400 0.184 1.00 0.00 N ATOM 127 CA LYS A 64 -1.330 1.239 0.274 1.00 0.00 C ATOM 128 C LYS A 64 -1.751 -0.154 -0.180 1.00 0.00 C ATOM 129 O LYS A 64 -2.688 -0.738 0.364 1.00 0.00 O ATOM 130 CB LYS A 64 -2.033 2.302 -0.571 1.00 0.00 C ATOM 131 CG LYS A 64 -1.401 2.515 -1.938 1.00 0.00 C ATOM 132 CD LYS A 64 -2.453 2.774 -3.006 1.00 0.00 C ATOM 133 CE LYS A 64 -2.063 3.939 -3.902 1.00 0.00 C ATOM 134 NZ LYS A 64 -3.252 4.584 -4.523 1.00 0.00 N ATOM 0 H LYS A 64 0.415 2.170 -0.413 1.00 0.00 H new ATOM 0 HA LYS A 64 -1.623 1.362 1.317 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -3.076 2.016 -0.704 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -2.028 3.247 -0.027 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -0.711 3.358 -1.894 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -0.814 1.637 -2.209 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -2.587 1.877 -3.611 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -3.411 2.984 -2.531 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -1.513 4.677 -3.319 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -1.391 3.586 -4.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -2.944 5.373 -5.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -3.763 3.886 -5.100 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -3.881 4.944 -3.777 1.00 0.00 H new ATOM 148 N MET A 65 -1.049 -0.685 -1.176 1.00 0.00 N ATOM 149 CA MET A 65 -1.348 -2.014 -1.693 1.00 0.00 C ATOM 150 C MET A 65 -1.123 -3.065 -0.615 1.00 0.00 C ATOM 151 O MET A 65 -2.001 -3.880 -0.334 1.00 0.00 O ATOM 152 CB MET A 65 -0.481 -2.318 -2.914 1.00 0.00 C ATOM 153 CG MET A 65 -0.736 -3.690 -3.517 1.00 0.00 C ATOM 154 SD MET A 65 0.375 -4.952 -2.866 1.00 0.00 S ATOM 155 CE MET A 65 -0.763 -5.937 -1.896 1.00 0.00 C ATOM 0 H MET A 65 -0.271 -0.216 -1.640 1.00 0.00 H new ATOM 0 HA MET A 65 -2.395 -2.040 -1.993 1.00 0.00 H new ATOM 0 HB2 MET A 65 -0.660 -1.558 -3.674 1.00 0.00 H new ATOM 0 HB3 MET A 65 0.569 -2.245 -2.631 1.00 0.00 H new ATOM 0 HG2 MET A 65 -1.767 -3.983 -3.320 1.00 0.00 H new ATOM 0 HG3 MET A 65 -0.621 -3.634 -4.599 1.00 0.00 H new ATOM 0 HE1 MET A 65 -0.416 -5.982 -0.864 1.00 0.00 H new ATOM 0 HE2 MET A 65 -1.754 -5.484 -1.926 1.00 0.00 H new ATOM 0 HE3 MET A 65 -0.813 -6.945 -2.307 1.00 0.00 H new ATOM 165 N VAL A 66 0.055 -3.027 0.000 1.00 0.00 N ATOM 166 CA VAL A 66 0.386 -3.967 1.065 1.00 0.00 C ATOM 167 C VAL A 66 -0.610 -3.824 2.205 1.00 0.00 C ATOM 168 O VAL A 66 -0.961 -4.797 2.872 1.00 0.00 O ATOM 169 CB VAL A 66 1.810 -3.742 1.616 1.00 0.00 C ATOM 170 CG1 VAL A 66 2.311 -4.991 2.324 1.00 0.00 C ATOM 171 CG2 VAL A 66 2.766 -3.334 0.504 1.00 0.00 C ATOM 0 H VAL A 66 0.793 -2.358 -0.220 1.00 0.00 H new ATOM 0 HA VAL A 66 0.340 -4.969 0.638 1.00 0.00 H new ATOM 0 HB VAL A 66 1.769 -2.928 2.340 1.00 0.00 H new ATOM 0 HG11 VAL A 66 3.316 -4.814 2.706 1.00 0.00 H new ATOM 0 HG12 VAL A 66 1.645 -5.231 3.153 1.00 0.00 H new ATOM 0 HG13 VAL A 66 2.331 -5.824 1.621 1.00 0.00 H new ATOM 0 HG21 VAL A 66 3.762 -3.182 0.919 1.00 0.00 H new ATOM 0 HG22 VAL A 66 2.803 -4.120 -0.250 1.00 0.00 H new ATOM 0 HG23 VAL A 66 2.418 -2.408 0.046 1.00 0.00 H new ATOM 181 N GLU A 67 -1.069 -2.593 2.410 1.00 0.00 N ATOM 182 CA GLU A 67 -2.036 -2.294 3.454 1.00 0.00 C ATOM 183 C GLU A 67 -3.442 -2.691 3.014 1.00 0.00 C ATOM 184 O GLU A 67 -4.306 -2.975 3.844 1.00 0.00 O ATOM 185 CB GLU A 67 -1.992 -0.802 3.792 1.00 0.00 C ATOM 186 CG GLU A 67 -3.033 -0.374 4.815 1.00 0.00 C ATOM 187 CD GLU A 67 -2.569 0.793 5.664 1.00 0.00 C ATOM 188 OE1 GLU A 67 -2.143 1.815 5.087 1.00 0.00 O ATOM 189 OE2 GLU A 67 -2.632 0.685 6.907 1.00 0.00 O ATOM 0 H GLU A 67 -0.782 -1.783 1.861 1.00 0.00 H new ATOM 0 HA GLU A 67 -1.778 -2.870 4.343 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -1.000 -0.554 4.171 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -2.137 -0.227 2.877 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -3.953 -0.100 4.299 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -3.270 -1.218 5.462 1.00 0.00 H new ATOM 196 N ASN A 68 -3.666 -2.710 1.700 1.00 0.00 N ATOM 197 CA ASN A 68 -4.969 -3.073 1.153 1.00 0.00 C ATOM 198 C ASN A 68 -5.394 -4.460 1.627 1.00 0.00 C ATOM 199 O ASN A 68 -6.584 -4.745 1.755 1.00 0.00 O ATOM 200 CB ASN A 68 -4.931 -3.032 -0.376 1.00 0.00 C ATOM 201 CG ASN A 68 -6.190 -2.430 -0.969 1.00 0.00 C ATOM 202 OD1 ASN A 68 -7.179 -3.127 -1.194 1.00 0.00 O ATOM 203 ND2 ASN A 68 -6.158 -1.127 -1.226 1.00 0.00 N ATOM 0 H ASN A 68 -2.963 -2.479 0.998 1.00 0.00 H new ATOM 0 HA ASN A 68 -5.700 -2.349 1.512 1.00 0.00 H new ATOM 0 HB2 ASN A 68 -4.067 -2.452 -0.700 1.00 0.00 H new ATOM 0 HB3 ASN A 68 -4.799 -4.043 -0.761 1.00 0.00 H new ATOM 0 HD21 ASN A 68 -6.975 -0.666 -1.626 1.00 0.00 H new ATOM 0 HD22 ASN A 68 -5.316 -0.588 -1.023 1.00 0.00 H new ATOM 210 N ALA A 69 -4.413 -5.319 1.886 1.00 0.00 N ATOM 211 CA ALA A 69 -4.687 -6.675 2.346 1.00 0.00 C ATOM 212 C ALA A 69 -3.573 -7.183 3.255 1.00 0.00 C ATOM 213 O ALA A 69 -3.201 -8.355 3.202 1.00 0.00 O ATOM 214 CB ALA A 69 -4.869 -7.608 1.158 1.00 0.00 C ATOM 0 H ALA A 69 -3.422 -5.100 1.785 1.00 0.00 H new ATOM 0 HA ALA A 69 -5.611 -6.656 2.924 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -5.073 -8.617 1.516 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -5.705 -7.263 0.549 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -3.960 -7.613 0.557 1.00 0.00 H new