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 -89:sc= 1.22 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 -117:sc= -3.05 (180deg=-6.84!) USER MOD Single : A 68 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 39 N ALA A 58 3.978 6.652 -6.462 1.00 0.00 N ATOM 40 CA ALA A 58 4.492 5.294 -6.582 1.00 0.00 C ATOM 41 C ALA A 58 4.794 4.698 -5.211 1.00 0.00 C ATOM 42 O ALA A 58 4.553 3.515 -4.970 1.00 0.00 O ATOM 43 CB ALA A 58 5.738 5.277 -7.453 1.00 0.00 C ATOM 0 HA ALA A 58 3.724 4.681 -7.054 1.00 0.00 H new ATOM 0 HB1 ALA A 58 6.111 4.256 -7.534 1.00 0.00 H new ATOM 0 HB2 ALA A 58 5.493 5.654 -8.446 1.00 0.00 H new ATOM 0 HB3 ALA A 58 6.504 5.909 -7.004 1.00 0.00 H new ATOM 49 N SER A 59 5.324 5.525 -4.316 1.00 0.00 N ATOM 50 CA SER A 59 5.660 5.080 -2.968 1.00 0.00 C ATOM 51 C SER A 59 4.403 4.697 -2.193 1.00 0.00 C ATOM 52 O SER A 59 4.434 3.810 -1.341 1.00 0.00 O ATOM 53 CB SER A 59 6.419 6.178 -2.221 1.00 0.00 C ATOM 54 OG SER A 59 7.100 5.651 -1.095 1.00 0.00 O ATOM 0 H SER A 59 5.530 6.507 -4.500 1.00 0.00 H new ATOM 0 HA SER A 59 6.297 4.199 -3.051 1.00 0.00 H new ATOM 0 HB2 SER A 59 7.134 6.652 -2.893 1.00 0.00 H new ATOM 0 HB3 SER A 59 5.722 6.952 -1.899 1.00 0.00 H new ATOM 0 HG SER A 59 7.579 6.372 -0.635 1.00 0.00 H new ATOM 60 N ALA A 60 3.299 5.372 -2.495 1.00 0.00 N ATOM 61 CA ALA A 60 2.032 5.102 -1.827 1.00 0.00 C ATOM 62 C ALA A 60 1.419 3.795 -2.319 1.00 0.00 C ATOM 63 O ALA A 60 0.972 2.969 -1.524 1.00 0.00 O ATOM 64 CB ALA A 60 1.064 6.255 -2.045 1.00 0.00 C ATOM 0 H ALA A 60 3.256 6.110 -3.198 1.00 0.00 H new ATOM 0 HA ALA A 60 2.227 5.002 -0.759 1.00 0.00 H new ATOM 0 HB1 ALA A 60 0.122 6.040 -1.541 1.00 0.00 H new ATOM 0 HB2 ALA A 60 1.492 7.171 -1.638 1.00 0.00 H new ATOM 0 HB3 ALA A 60 0.883 6.381 -3.112 1.00 0.00 H new ATOM 70 N PHE A 61 1.401 3.614 -3.636 1.00 0.00 N ATOM 71 CA PHE A 61 0.843 2.407 -4.234 1.00 0.00 C ATOM 72 C PHE A 61 1.584 1.169 -3.748 1.00 0.00 C ATOM 73 O PHE A 61 0.999 0.093 -3.618 1.00 0.00 O ATOM 74 CB PHE A 61 0.907 2.490 -5.759 1.00 0.00 C ATOM 75 CG PHE A 61 0.259 1.325 -6.455 1.00 0.00 C ATOM 76 CD1 PHE A 61 -0.907 0.763 -5.960 1.00 0.00 C ATOM 77 CD2 PHE A 61 0.818 0.794 -7.607 1.00 0.00 C ATOM 78 CE1 PHE A 61 -1.504 -0.307 -6.600 1.00 0.00 C ATOM 79 CE2 PHE A 61 0.225 -0.276 -8.251 1.00 0.00 C ATOM 80 CZ PHE A 61 -0.937 -0.827 -7.747 1.00 0.00 C ATOM 0 H PHE A 61 1.766 4.288 -4.309 1.00 0.00 H new ATOM 0 HA PHE A 61 -0.200 2.328 -3.927 1.00 0.00 H new ATOM 0 HB2 PHE A 61 0.424 3.411 -6.085 1.00 0.00 H new ATOM 0 HB3 PHE A 61 1.951 2.551 -6.067 1.00 0.00 H new ATOM 0 HD1 PHE A 61 -1.355 1.166 -5.063 1.00 0.00 H new ATOM 0 HD2 PHE A 61 1.726 1.221 -8.006 1.00 0.00 H new ATOM 0 HE1 PHE A 61 -2.413 -0.736 -6.204 1.00 0.00 H new ATOM 0 HE2 PHE A 61 0.670 -0.681 -9.148 1.00 0.00 H new ATOM 0 HZ PHE A 61 -1.401 -1.663 -8.249 1.00 0.00 H new ATOM 90 N THR A 62 2.873 1.329 -3.472 1.00 0.00 N ATOM 91 CA THR A 62 3.691 0.225 -2.989 1.00 0.00 C ATOM 92 C THR A 62 3.518 0.034 -1.483 1.00 0.00 C ATOM 93 O THR A 62 4.184 -0.805 -0.876 1.00 0.00 O ATOM 94 CB THR A 62 5.165 0.473 -3.317 1.00 0.00 C ATOM 95 OG1 THR A 62 5.454 1.860 -3.305 1.00 0.00 O ATOM 96 CG2 THR A 62 5.577 -0.070 -4.668 1.00 0.00 C ATOM 0 H THR A 62 3.373 2.212 -3.575 1.00 0.00 H new ATOM 0 HA THR A 62 3.361 -0.684 -3.492 1.00 0.00 H new ATOM 0 HB THR A 62 5.726 -0.054 -2.545 1.00 0.00 H new ATOM 0 HG1 THR A 62 5.304 2.233 -4.199 1.00 0.00 H new ATOM 0 HG21 THR A 62 6.633 0.140 -4.838 1.00 0.00 H new ATOM 0 HG22 THR A 62 5.412 -1.147 -4.693 1.00 0.00 H new ATOM 0 HG23 THR A 62 4.983 0.406 -5.448 1.00 0.00 H new ATOM 104 N LYS A 63 2.619 0.814 -0.883 1.00 0.00 N ATOM 105 CA LYS A 63 2.364 0.722 0.550 1.00 0.00 C ATOM 106 C LYS A 63 0.913 0.338 0.818 1.00 0.00 C ATOM 107 O LYS A 63 0.637 -0.627 1.530 1.00 0.00 O ATOM 108 CB LYS A 63 2.689 2.052 1.234 1.00 0.00 C ATOM 109 CG LYS A 63 3.660 1.917 2.395 1.00 0.00 C ATOM 110 CD LYS A 63 2.928 1.747 3.716 1.00 0.00 C ATOM 111 CE LYS A 63 2.512 0.303 3.941 1.00 0.00 C ATOM 112 NZ LYS A 63 3.477 -0.425 4.810 1.00 0.00 N ATOM 0 H LYS A 63 2.058 1.514 -1.368 1.00 0.00 H new ATOM 0 HA LYS A 63 3.009 -0.055 0.961 1.00 0.00 H new ATOM 0 HB2 LYS A 63 3.109 2.737 0.497 1.00 0.00 H new ATOM 0 HB3 LYS A 63 1.764 2.501 1.595 1.00 0.00 H new ATOM 0 HG2 LYS A 63 4.313 1.061 2.227 1.00 0.00 H new ATOM 0 HG3 LYS A 63 4.298 2.800 2.442 1.00 0.00 H new ATOM 0 HD2 LYS A 63 3.571 2.073 4.534 1.00 0.00 H new ATOM 0 HD3 LYS A 63 2.046 2.387 3.729 1.00 0.00 H new ATOM 0 HE2 LYS A 63 1.522 0.277 4.397 1.00 0.00 H new ATOM 0 HE3 LYS A 63 2.434 -0.206 2.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 3.157 -1.406 4.939 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 4.416 -0.423 4.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 3.533 0.045 5.736 1.00 0.00 H new ATOM 126 N LYS A 64 -0.012 1.100 0.241 1.00 0.00 N ATOM 127 CA LYS A 64 -1.432 0.843 0.415 1.00 0.00 C ATOM 128 C LYS A 64 -1.788 -0.571 -0.034 1.00 0.00 C ATOM 129 O LYS A 64 -2.615 -1.239 0.586 1.00 0.00 O ATOM 130 CB LYS A 64 -2.247 1.867 -0.375 1.00 0.00 C ATOM 131 CG LYS A 64 -2.071 1.758 -1.881 1.00 0.00 C ATOM 132 CD LYS A 64 -2.260 3.104 -2.562 1.00 0.00 C ATOM 133 CE LYS A 64 -3.031 2.966 -3.865 1.00 0.00 C ATOM 134 NZ LYS A 64 -2.486 3.853 -4.930 1.00 0.00 N ATOM 0 H LYS A 64 0.201 1.902 -0.352 1.00 0.00 H new ATOM 0 HA LYS A 64 -1.672 0.934 1.474 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -3.302 1.744 -0.132 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -1.961 2.869 -0.056 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -1.077 1.372 -2.105 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -2.789 1.042 -2.282 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -2.792 3.780 -1.893 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -1.287 3.553 -2.760 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -2.993 1.930 -4.201 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -4.080 3.207 -3.693 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -3.039 3.729 -5.802 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -2.545 4.844 -4.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -1.492 3.606 -5.112 1.00 0.00 H new ATOM 148 N MET A 65 -1.153 -1.024 -1.110 1.00 0.00 N ATOM 149 CA MET A 65 -1.399 -2.362 -1.633 1.00 0.00 C ATOM 150 C MET A 65 -1.034 -3.413 -0.593 1.00 0.00 C ATOM 151 O MET A 65 -1.831 -4.299 -0.284 1.00 0.00 O ATOM 152 CB MET A 65 -0.598 -2.589 -2.914 1.00 0.00 C ATOM 153 CG MET A 65 -0.779 -3.975 -3.511 1.00 0.00 C ATOM 154 SD MET A 65 0.431 -5.160 -2.894 1.00 0.00 S ATOM 155 CE MET A 65 -0.615 -6.234 -1.914 1.00 0.00 C ATOM 0 H MET A 65 -0.465 -0.485 -1.636 1.00 0.00 H new ATOM 0 HA MET A 65 -2.460 -2.452 -1.864 1.00 0.00 H new ATOM 0 HB2 MET A 65 -0.892 -1.844 -3.653 1.00 0.00 H new ATOM 0 HB3 MET A 65 0.460 -2.429 -2.704 1.00 0.00 H new ATOM 0 HG2 MET A 65 -1.783 -4.335 -3.285 1.00 0.00 H new ATOM 0 HG3 MET A 65 -0.700 -3.912 -4.596 1.00 0.00 H new ATOM 0 HE1 MET A 65 -0.312 -6.182 -0.868 1.00 0.00 H new ATOM 0 HE2 MET A 65 -1.653 -5.915 -2.007 1.00 0.00 H new ATOM 0 HE3 MET A 65 -0.517 -7.260 -2.269 1.00 0.00 H new ATOM 165 N VAL A 66 0.171 -3.297 -0.043 1.00 0.00 N ATOM 166 CA VAL A 66 0.632 -4.230 0.980 1.00 0.00 C ATOM 167 C VAL A 66 -0.309 -4.191 2.175 1.00 0.00 C ATOM 168 O VAL A 66 -0.541 -5.203 2.836 1.00 0.00 O ATOM 169 CB VAL A 66 2.062 -3.903 1.460 1.00 0.00 C ATOM 170 CG1 VAL A 66 2.696 -5.122 2.111 1.00 0.00 C ATOM 171 CG2 VAL A 66 2.921 -3.399 0.310 1.00 0.00 C ATOM 0 H VAL A 66 0.843 -2.570 -0.287 1.00 0.00 H new ATOM 0 HA VAL A 66 0.641 -5.224 0.532 1.00 0.00 H new ATOM 0 HB VAL A 66 1.998 -3.109 2.204 1.00 0.00 H new ATOM 0 HG11 VAL A 66 3.704 -4.874 2.444 1.00 0.00 H new ATOM 0 HG12 VAL A 66 2.097 -5.430 2.968 1.00 0.00 H new ATOM 0 HG13 VAL A 66 2.743 -5.937 1.389 1.00 0.00 H new ATOM 0 HG21 VAL A 66 3.923 -3.176 0.675 1.00 0.00 H new ATOM 0 HG22 VAL A 66 2.979 -4.165 -0.464 1.00 0.00 H new ATOM 0 HG23 VAL A 66 2.477 -2.495 -0.107 1.00 0.00 H new ATOM 181 N GLU A 67 -0.853 -3.007 2.434 1.00 0.00 N ATOM 182 CA GLU A 67 -1.781 -2.809 3.537 1.00 0.00 C ATOM 183 C GLU A 67 -3.175 -3.303 3.160 1.00 0.00 C ATOM 184 O GLU A 67 -3.966 -3.676 4.026 1.00 0.00 O ATOM 185 CB GLU A 67 -1.831 -1.327 3.915 1.00 0.00 C ATOM 186 CG GLU A 67 -2.846 -1.005 5.000 1.00 0.00 C ATOM 187 CD GLU A 67 -3.006 0.486 5.223 1.00 0.00 C ATOM 188 OE1 GLU A 67 -2.052 1.236 4.929 1.00 0.00 O ATOM 189 OE2 GLU A 67 -4.086 0.904 5.692 1.00 0.00 O ATOM 0 H GLU A 67 -0.664 -2.165 1.890 1.00 0.00 H new ATOM 0 HA GLU A 67 -1.432 -3.384 4.395 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -0.842 -1.014 4.251 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -2.066 -0.742 3.026 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -3.811 -1.434 4.729 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -2.538 -1.477 5.933 1.00 0.00 H new ATOM 196 N ASN A 68 -3.471 -3.302 1.862 1.00 0.00 N ATOM 197 CA ASN A 68 -4.771 -3.749 1.374 1.00 0.00 C ATOM 198 C ASN A 68 -5.041 -5.194 1.785 1.00 0.00 C ATOM 199 O ASN A 68 -6.191 -5.591 1.973 1.00 0.00 O ATOM 200 CB ASN A 68 -4.840 -3.616 -0.149 1.00 0.00 C ATOM 201 CG ASN A 68 -6.115 -2.938 -0.612 1.00 0.00 C ATOM 202 OD1 ASN A 68 -7.123 -3.595 -0.870 1.00 0.00 O ATOM 203 ND2 ASN A 68 -6.076 -1.615 -0.720 1.00 0.00 N ATOM 0 H ASN A 68 -2.828 -2.997 1.131 1.00 0.00 H new ATOM 0 HA ASN A 68 -5.537 -3.116 1.822 1.00 0.00 H new ATOM 0 HB2 ASN A 68 -3.980 -3.046 -0.501 1.00 0.00 H new ATOM 0 HB3 ASN A 68 -4.773 -4.606 -0.601 1.00 0.00 H new ATOM 0 HD21 ASN A 68 -6.903 -1.104 -1.027 1.00 0.00 H new ATOM 0 HD22 ASN A 68 -5.219 -1.110 -0.496 1.00 0.00 H new ATOM 210 N ALA A 69 -3.975 -5.976 1.923 1.00 0.00 N ATOM 211 CA ALA A 69 -4.100 -7.376 2.311 1.00 0.00 C ATOM 212 C ALA A 69 -3.148 -7.719 3.451 1.00 0.00 C ATOM 213 O ALA A 69 -2.677 -8.851 3.560 1.00 0.00 O ATOM 214 CB ALA A 69 -3.841 -8.279 1.115 1.00 0.00 C ATOM 0 H ALA A 69 -3.016 -5.664 1.772 1.00 0.00 H new ATOM 0 HA ALA A 69 -5.118 -7.539 2.663 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -3.937 -9.321 1.419 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -4.566 -8.061 0.331 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -2.834 -8.103 0.737 1.00 0.00 H new