USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=5 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 -35:sc= 0.947 USER MOD Single : A 63 LYS NZ :NH3+ 159:sc= 1.21 (180deg=1.1) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 MET CE :methyl -123:sc= -1.4 (180deg=-5.2!) USER MOD Single : A 68 ASN :FLIP amide:sc= 0 F(o=-0.51,f=0) USER MOD ----------------------------------------------------------------- ATOM 39 N ALA A 58 3.690 6.335 -6.694 1.00 0.00 N ATOM 40 CA ALA A 58 4.527 5.142 -6.714 1.00 0.00 C ATOM 41 C ALA A 58 4.768 4.616 -5.304 1.00 0.00 C ATOM 42 O ALA A 58 4.421 3.478 -4.987 1.00 0.00 O ATOM 43 CB ALA A 58 5.851 5.439 -7.402 1.00 0.00 C ATOM 0 HA ALA A 58 4.002 4.370 -7.276 1.00 0.00 H new ATOM 0 HB1 ALA A 58 6.467 4.540 -7.410 1.00 0.00 H new ATOM 0 HB2 ALA A 58 5.665 5.760 -8.427 1.00 0.00 H new ATOM 0 HB3 ALA A 58 6.372 6.230 -6.863 1.00 0.00 H new ATOM 49 N SER A 59 5.364 5.452 -4.460 1.00 0.00 N ATOM 50 CA SER A 59 5.651 5.071 -3.082 1.00 0.00 C ATOM 51 C SER A 59 4.367 4.730 -2.333 1.00 0.00 C ATOM 52 O SER A 59 4.365 3.885 -1.437 1.00 0.00 O ATOM 53 CB SER A 59 6.391 6.200 -2.362 1.00 0.00 C ATOM 54 OG SER A 59 7.619 6.496 -3.004 1.00 0.00 O ATOM 0 H SER A 59 5.657 6.397 -4.706 1.00 0.00 H new ATOM 0 HA SER A 59 6.285 4.185 -3.101 1.00 0.00 H new ATOM 0 HB2 SER A 59 5.765 7.092 -2.338 1.00 0.00 H new ATOM 0 HB3 SER A 59 6.578 5.914 -1.327 1.00 0.00 H new ATOM 0 HG SER A 59 8.072 7.222 -2.526 1.00 0.00 H new ATOM 60 N ALA A 60 3.277 5.393 -2.705 1.00 0.00 N ATOM 61 CA ALA A 60 1.987 5.160 -2.068 1.00 0.00 C ATOM 62 C ALA A 60 1.378 3.840 -2.529 1.00 0.00 C ATOM 63 O ALA A 60 0.853 3.073 -1.722 1.00 0.00 O ATOM 64 CB ALA A 60 1.038 6.312 -2.363 1.00 0.00 C ATOM 0 H ALA A 60 3.262 6.096 -3.444 1.00 0.00 H new ATOM 0 HA ALA A 60 2.146 5.101 -0.991 1.00 0.00 H new ATOM 0 HB1 ALA A 60 0.078 6.125 -1.881 1.00 0.00 H new ATOM 0 HB2 ALA A 60 1.462 7.240 -1.979 1.00 0.00 H new ATOM 0 HB3 ALA A 60 0.893 6.397 -3.440 1.00 0.00 H new ATOM 70 N PHE A 61 1.452 3.581 -3.830 1.00 0.00 N ATOM 71 CA PHE A 61 0.907 2.353 -4.397 1.00 0.00 C ATOM 72 C PHE A 61 1.587 1.131 -3.795 1.00 0.00 C ATOM 73 O PHE A 61 0.970 0.078 -3.638 1.00 0.00 O ATOM 74 CB PHE A 61 1.074 2.348 -5.916 1.00 0.00 C ATOM 75 CG PHE A 61 0.487 1.137 -6.585 1.00 0.00 C ATOM 76 CD1 PHE A 61 -0.726 0.614 -6.164 1.00 0.00 C ATOM 77 CD2 PHE A 61 1.148 0.522 -7.635 1.00 0.00 C ATOM 78 CE1 PHE A 61 -1.268 -0.499 -6.778 1.00 0.00 C ATOM 79 CE2 PHE A 61 0.612 -0.592 -8.253 1.00 0.00 C ATOM 80 CZ PHE A 61 -0.598 -1.103 -7.824 1.00 0.00 C ATOM 0 H PHE A 61 1.884 4.205 -4.512 1.00 0.00 H new ATOM 0 HA PHE A 61 -0.155 2.312 -4.157 1.00 0.00 H new ATOM 0 HB2 PHE A 61 0.605 3.242 -6.327 1.00 0.00 H new ATOM 0 HB3 PHE A 61 2.136 2.406 -6.156 1.00 0.00 H new ATOM 0 HD1 PHE A 61 -1.254 1.082 -5.346 1.00 0.00 H new ATOM 0 HD2 PHE A 61 2.094 0.918 -7.975 1.00 0.00 H new ATOM 0 HE1 PHE A 61 -2.214 -0.896 -6.441 1.00 0.00 H new ATOM 0 HE2 PHE A 61 1.138 -1.063 -9.070 1.00 0.00 H new ATOM 0 HZ PHE A 61 -1.019 -1.973 -8.306 1.00 0.00 H new ATOM 90 N THR A 62 2.860 1.282 -3.449 1.00 0.00 N ATOM 91 CA THR A 62 3.621 0.192 -2.852 1.00 0.00 C ATOM 92 C THR A 62 3.366 0.108 -1.348 1.00 0.00 C ATOM 93 O THR A 62 3.991 -0.690 -0.649 1.00 0.00 O ATOM 94 CB THR A 62 5.116 0.380 -3.118 1.00 0.00 C ATOM 95 OG1 THR A 62 5.865 -0.668 -2.531 1.00 0.00 O ATOM 96 CG2 THR A 62 5.659 1.688 -2.584 1.00 0.00 C ATOM 0 H THR A 62 3.386 2.147 -3.571 1.00 0.00 H new ATOM 0 HA THR A 62 3.292 -0.741 -3.310 1.00 0.00 H new ATOM 0 HB THR A 62 5.219 0.379 -4.203 1.00 0.00 H new ATOM 0 HG1 THR A 62 5.447 -0.935 -1.686 1.00 0.00 H new ATOM 0 HG21 THR A 62 6.724 1.758 -2.806 1.00 0.00 H new ATOM 0 HG22 THR A 62 5.135 2.519 -3.056 1.00 0.00 H new ATOM 0 HG23 THR A 62 5.510 1.730 -1.505 1.00 0.00 H new ATOM 104 N LYS A 63 2.445 0.934 -0.853 1.00 0.00 N ATOM 105 CA LYS A 63 2.114 0.945 0.567 1.00 0.00 C ATOM 106 C LYS A 63 0.652 0.569 0.785 1.00 0.00 C ATOM 107 O LYS A 63 0.342 -0.342 1.552 1.00 0.00 O ATOM 108 CB LYS A 63 2.395 2.325 1.168 1.00 0.00 C ATOM 109 CG LYS A 63 3.347 2.289 2.352 1.00 0.00 C ATOM 110 CD LYS A 63 4.671 1.636 1.985 1.00 0.00 C ATOM 111 CE LYS A 63 4.762 0.217 2.525 1.00 0.00 C ATOM 112 NZ LYS A 63 5.412 -0.706 1.554 1.00 0.00 N ATOM 0 H LYS A 63 1.917 1.602 -1.415 1.00 0.00 H new ATOM 0 HA LYS A 63 2.740 0.206 1.068 1.00 0.00 H new ATOM 0 HB2 LYS A 63 2.813 2.970 0.396 1.00 0.00 H new ATOM 0 HB3 LYS A 63 1.453 2.774 1.483 1.00 0.00 H new ATOM 0 HG2 LYS A 63 3.527 3.304 2.706 1.00 0.00 H new ATOM 0 HG3 LYS A 63 2.886 1.742 3.174 1.00 0.00 H new ATOM 0 HD2 LYS A 63 4.782 1.622 0.901 1.00 0.00 H new ATOM 0 HD3 LYS A 63 5.494 2.231 2.382 1.00 0.00 H new ATOM 0 HE2 LYS A 63 5.326 0.219 3.458 1.00 0.00 H new ATOM 0 HE3 LYS A 63 3.762 -0.147 2.758 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 5.776 -1.540 2.058 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 4.716 -1.008 0.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 6.199 -0.216 1.083 1.00 0.00 H new ATOM 126 N LYS A 64 -0.244 1.277 0.103 1.00 0.00 N ATOM 127 CA LYS A 64 -1.671 1.021 0.218 1.00 0.00 C ATOM 128 C LYS A 64 -1.992 -0.430 -0.126 1.00 0.00 C ATOM 129 O LYS A 64 -2.822 -1.063 0.526 1.00 0.00 O ATOM 130 CB LYS A 64 -2.444 1.965 -0.703 1.00 0.00 C ATOM 131 CG LYS A 64 -2.194 1.716 -2.182 1.00 0.00 C ATOM 132 CD LYS A 64 -3.040 2.632 -3.051 1.00 0.00 C ATOM 133 CE LYS A 64 -2.399 4.003 -3.202 1.00 0.00 C ATOM 134 NZ LYS A 64 -3.317 4.976 -3.857 1.00 0.00 N ATOM 0 H LYS A 64 -0.003 2.034 -0.536 1.00 0.00 H new ATOM 0 HA LYS A 64 -1.973 1.200 1.250 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -3.510 1.863 -0.501 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -2.172 2.993 -0.466 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -1.139 1.873 -2.405 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -2.419 0.676 -2.420 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -3.174 2.181 -4.034 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -4.032 2.739 -2.612 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -2.111 4.379 -2.220 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -1.485 3.914 -3.789 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -2.843 5.898 -3.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -3.572 4.630 -4.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -4.178 5.081 -3.284 1.00 0.00 H new ATOM 148 N MET A 65 -1.324 -0.953 -1.150 1.00 0.00 N ATOM 149 CA MET A 65 -1.535 -2.332 -1.573 1.00 0.00 C ATOM 150 C MET A 65 -1.197 -3.292 -0.440 1.00 0.00 C ATOM 151 O MET A 65 -1.983 -4.179 -0.108 1.00 0.00 O ATOM 152 CB MET A 65 -0.683 -2.646 -2.802 1.00 0.00 C ATOM 153 CG MET A 65 -0.829 -4.076 -3.297 1.00 0.00 C ATOM 154 SD MET A 65 0.344 -5.203 -2.518 1.00 0.00 S ATOM 155 CE MET A 65 -0.769 -6.282 -1.621 1.00 0.00 C ATOM 0 H MET A 65 -0.633 -0.443 -1.701 1.00 0.00 H new ATOM 0 HA MET A 65 -2.586 -2.457 -1.834 1.00 0.00 H new ATOM 0 HB2 MET A 65 -0.955 -1.963 -3.606 1.00 0.00 H new ATOM 0 HB3 MET A 65 0.364 -2.458 -2.565 1.00 0.00 H new ATOM 0 HG2 MET A 65 -1.844 -4.422 -3.102 1.00 0.00 H new ATOM 0 HG3 MET A 65 -0.686 -4.099 -4.377 1.00 0.00 H new ATOM 0 HE1 MET A 65 -0.511 -6.271 -0.562 1.00 0.00 H new ATOM 0 HE2 MET A 65 -1.794 -5.935 -1.749 1.00 0.00 H new ATOM 0 HE3 MET A 65 -0.680 -7.298 -2.006 1.00 0.00 H new ATOM 165 N VAL A 66 -0.028 -3.098 0.161 1.00 0.00 N ATOM 166 CA VAL A 66 0.403 -3.938 1.273 1.00 0.00 C ATOM 167 C VAL A 66 -0.596 -3.834 2.417 1.00 0.00 C ATOM 168 O VAL A 66 -0.818 -4.792 3.157 1.00 0.00 O ATOM 169 CB VAL A 66 1.800 -3.539 1.794 1.00 0.00 C ATOM 170 CG1 VAL A 66 2.432 -4.692 2.559 1.00 0.00 C ATOM 171 CG2 VAL A 66 2.701 -3.094 0.651 1.00 0.00 C ATOM 0 H VAL A 66 0.636 -2.370 -0.102 1.00 0.00 H new ATOM 0 HA VAL A 66 0.456 -4.962 0.902 1.00 0.00 H new ATOM 0 HB VAL A 66 1.681 -2.697 2.475 1.00 0.00 H new ATOM 0 HG11 VAL A 66 3.416 -4.393 2.919 1.00 0.00 H new ATOM 0 HG12 VAL A 66 1.800 -4.956 3.407 1.00 0.00 H new ATOM 0 HG13 VAL A 66 2.533 -5.554 1.900 1.00 0.00 H new ATOM 0 HG21 VAL A 66 3.679 -2.818 1.045 1.00 0.00 H new ATOM 0 HG22 VAL A 66 2.814 -3.910 -0.062 1.00 0.00 H new ATOM 0 HG23 VAL A 66 2.256 -2.234 0.150 1.00 0.00 H new ATOM 181 N GLU A 67 -1.199 -2.657 2.543 1.00 0.00 N ATOM 182 CA GLU A 67 -2.185 -2.403 3.582 1.00 0.00 C ATOM 183 C GLU A 67 -3.549 -2.956 3.178 1.00 0.00 C ATOM 184 O GLU A 67 -4.364 -3.307 4.031 1.00 0.00 O ATOM 185 CB GLU A 67 -2.285 -0.899 3.847 1.00 0.00 C ATOM 186 CG GLU A 67 -3.360 -0.523 4.855 1.00 0.00 C ATOM 187 CD GLU A 67 -3.178 0.878 5.405 1.00 0.00 C ATOM 188 OE1 GLU A 67 -2.280 1.072 6.252 1.00 0.00 O ATOM 189 OE2 GLU A 67 -3.933 1.781 4.990 1.00 0.00 O ATOM 0 H GLU A 67 -1.019 -1.860 1.933 1.00 0.00 H new ATOM 0 HA GLU A 67 -1.867 -2.908 4.494 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -1.321 -0.538 4.206 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -2.487 -0.387 2.906 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -4.339 -0.600 4.382 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -3.347 -1.237 5.678 1.00 0.00 H new ATOM 196 N ASN A 68 -3.792 -3.033 1.870 1.00 0.00 N ATOM 197 CA ASN A 68 -5.058 -3.545 1.359 1.00 0.00 C ATOM 198 C ASN A 68 -5.305 -4.971 1.845 1.00 0.00 C ATOM 199 O ASN A 68 -6.450 -5.398 1.989 1.00 0.00 O ATOM 200 CB ASN A 68 -5.070 -3.503 -0.171 1.00 0.00 C ATOM 201 CG ASN A 68 -5.815 -2.298 -0.709 1.00 0.00 C ATOM 202 OD1 ASN A 68 -5.071 -1.286 -1.142 1.00 0.00 O flip ATOM 203 ND2 ASN A 68 -7.046 -2.275 -0.737 1.00 0.00 N flip ATOM 0 H ASN A 68 -3.130 -2.748 1.149 1.00 0.00 H new ATOM 0 HA ASN A 68 -5.858 -2.909 1.738 1.00 0.00 H new ATOM 0 HB2 ASN A 68 -4.044 -3.487 -0.540 1.00 0.00 H new ATOM 0 HB3 ASN A 68 -5.532 -4.413 -0.553 1.00 0.00 H new ATOM 0 HD21 ASN A 68 -7.579 -3.074 -0.394 1.00 0.00 H new ATOM 0 HD22 ASN A 68 -7.533 -1.457 -1.103 1.00 0.00 H new ATOM 210 N ALA A 69 -4.224 -5.702 2.096 1.00 0.00 N ATOM 211 CA ALA A 69 -4.325 -7.078 2.566 1.00 0.00 C ATOM 212 C ALA A 69 -3.208 -7.408 3.549 1.00 0.00 C ATOM 213 O ALA A 69 -2.707 -8.532 3.581 1.00 0.00 O ATOM 214 CB ALA A 69 -4.297 -8.041 1.389 1.00 0.00 C ATOM 0 H ALA A 69 -3.268 -5.364 1.982 1.00 0.00 H new ATOM 0 HA ALA A 69 -5.275 -7.187 3.089 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -4.373 -9.065 1.755 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -5.136 -7.829 0.726 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -3.362 -7.920 0.842 1.00 0.00 H new