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= 0.0151 USER MOD Single : A 62 THR OG1 : rot -33:sc= 1.07 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 -124:sc= -1.61 (180deg=-5.39!) USER MOD Single : A 68 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 39 N ALA A 58 3.758 6.456 -6.753 1.00 0.00 N ATOM 40 CA ALA A 58 4.347 5.122 -6.736 1.00 0.00 C ATOM 41 C ALA A 58 4.567 4.637 -5.308 1.00 0.00 C ATOM 42 O ALA A 58 4.238 3.500 -4.970 1.00 0.00 O ATOM 43 CB ALA A 58 5.659 5.115 -7.506 1.00 0.00 C ATOM 0 HA ALA A 58 3.650 4.438 -7.220 1.00 0.00 H new ATOM 0 HB1 ALA A 58 6.088 4.113 -7.485 1.00 0.00 H new ATOM 0 HB2 ALA A 58 5.476 5.410 -8.539 1.00 0.00 H new ATOM 0 HB3 ALA A 58 6.355 5.817 -7.046 1.00 0.00 H new ATOM 49 N SER A 59 5.125 5.508 -4.472 1.00 0.00 N ATOM 50 CA SER A 59 5.389 5.168 -3.079 1.00 0.00 C ATOM 51 C SER A 59 4.096 4.817 -2.350 1.00 0.00 C ATOM 52 O SER A 59 4.092 3.994 -1.434 1.00 0.00 O ATOM 53 CB SER A 59 6.087 6.332 -2.372 1.00 0.00 C ATOM 54 OG SER A 59 7.040 6.947 -3.221 1.00 0.00 O ATOM 0 H SER A 59 5.403 6.453 -4.735 1.00 0.00 H new ATOM 0 HA SER A 59 6.043 4.296 -3.061 1.00 0.00 H new ATOM 0 HB2 SER A 59 5.346 7.068 -2.058 1.00 0.00 H new ATOM 0 HB3 SER A 59 6.579 5.971 -1.469 1.00 0.00 H new ATOM 0 HG SER A 59 7.471 7.688 -2.746 1.00 0.00 H new ATOM 60 N ALA A 60 3.000 5.445 -2.763 1.00 0.00 N ATOM 61 CA ALA A 60 1.701 5.199 -2.150 1.00 0.00 C ATOM 62 C ALA A 60 1.133 3.854 -2.589 1.00 0.00 C ATOM 63 O ALA A 60 0.605 3.096 -1.775 1.00 0.00 O ATOM 64 CB ALA A 60 0.734 6.321 -2.495 1.00 0.00 C ATOM 0 H ALA A 60 2.986 6.128 -3.520 1.00 0.00 H new ATOM 0 HA ALA A 60 1.836 5.171 -1.069 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -0.232 6.124 -2.031 1.00 0.00 H new ATOM 0 HB2 ALA A 60 1.128 7.268 -2.125 1.00 0.00 H new ATOM 0 HB3 ALA A 60 0.612 6.376 -3.577 1.00 0.00 H new ATOM 70 N PHE A 61 1.244 3.563 -3.882 1.00 0.00 N ATOM 71 CA PHE A 61 0.741 2.308 -4.428 1.00 0.00 C ATOM 72 C PHE A 61 1.433 1.118 -3.778 1.00 0.00 C ATOM 73 O PHE A 61 0.835 0.055 -3.610 1.00 0.00 O ATOM 74 CB PHE A 61 0.944 2.269 -5.942 1.00 0.00 C ATOM 75 CG PHE A 61 0.399 1.028 -6.592 1.00 0.00 C ATOM 76 CD1 PHE A 61 -0.812 0.489 -6.186 1.00 0.00 C ATOM 77 CD2 PHE A 61 1.099 0.401 -7.611 1.00 0.00 C ATOM 78 CE1 PHE A 61 -1.314 -0.652 -6.784 1.00 0.00 C ATOM 79 CE2 PHE A 61 0.602 -0.740 -8.212 1.00 0.00 C ATOM 80 CZ PHE A 61 -0.606 -1.267 -7.798 1.00 0.00 C ATOM 0 H PHE A 61 1.677 4.179 -4.570 1.00 0.00 H new ATOM 0 HA PHE A 61 -0.326 2.247 -4.211 1.00 0.00 H new ATOM 0 HB2 PHE A 61 0.466 3.142 -6.387 1.00 0.00 H new ATOM 0 HB3 PHE A 61 2.009 2.344 -6.159 1.00 0.00 H new ATOM 0 HD1 PHE A 61 -1.370 0.966 -5.394 1.00 0.00 H new ATOM 0 HD2 PHE A 61 2.044 0.809 -7.939 1.00 0.00 H new ATOM 0 HE1 PHE A 61 -2.259 -1.062 -6.459 1.00 0.00 H new ATOM 0 HE2 PHE A 61 1.158 -1.219 -9.005 1.00 0.00 H new ATOM 0 HZ PHE A 61 -0.996 -2.158 -8.266 1.00 0.00 H new ATOM 90 N THR A 62 2.693 1.307 -3.405 1.00 0.00 N ATOM 91 CA THR A 62 3.463 0.251 -2.763 1.00 0.00 C ATOM 92 C THR A 62 3.171 0.197 -1.263 1.00 0.00 C ATOM 93 O THR A 62 3.795 -0.569 -0.530 1.00 0.00 O ATOM 94 CB THR A 62 4.959 0.467 -2.995 1.00 0.00 C ATOM 95 OG1 THR A 62 5.717 -0.545 -2.358 1.00 0.00 O ATOM 96 CG2 THR A 62 5.456 1.803 -2.487 1.00 0.00 C ATOM 0 H THR A 62 3.202 2.181 -3.536 1.00 0.00 H new ATOM 0 HA THR A 62 3.167 -0.700 -3.207 1.00 0.00 H new ATOM 0 HB THR A 62 5.091 0.436 -4.077 1.00 0.00 H new ATOM 0 HG1 THR A 62 5.265 -0.822 -1.534 1.00 0.00 H new ATOM 0 HG21 THR A 62 6.525 1.892 -2.683 1.00 0.00 H new ATOM 0 HG22 THR A 62 4.925 2.607 -2.997 1.00 0.00 H new ATOM 0 HG23 THR A 62 5.277 1.874 -1.414 1.00 0.00 H new ATOM 104 N LYS A 63 2.219 1.014 -0.812 1.00 0.00 N ATOM 105 CA LYS A 63 1.851 1.051 0.598 1.00 0.00 C ATOM 106 C LYS A 63 0.393 0.648 0.788 1.00 0.00 C ATOM 107 O LYS A 63 0.083 -0.247 1.575 1.00 0.00 O ATOM 108 CB LYS A 63 2.088 2.450 1.172 1.00 0.00 C ATOM 109 CG LYS A 63 2.999 2.462 2.388 1.00 0.00 C ATOM 110 CD LYS A 63 2.292 1.920 3.620 1.00 0.00 C ATOM 111 CE LYS A 63 3.278 1.326 4.613 1.00 0.00 C ATOM 112 NZ LYS A 63 2.636 1.031 5.923 1.00 0.00 N ATOM 0 H LYS A 63 1.692 1.656 -1.403 1.00 0.00 H new ATOM 0 HA LYS A 63 2.478 0.338 1.132 1.00 0.00 H new ATOM 0 HB2 LYS A 63 2.521 3.083 0.397 1.00 0.00 H new ATOM 0 HB3 LYS A 63 1.128 2.890 1.443 1.00 0.00 H new ATOM 0 HG2 LYS A 63 3.887 1.864 2.184 1.00 0.00 H new ATOM 0 HG3 LYS A 63 3.338 3.480 2.580 1.00 0.00 H new ATOM 0 HD2 LYS A 63 1.729 2.721 4.100 1.00 0.00 H new ATOM 0 HD3 LYS A 63 1.571 1.159 3.322 1.00 0.00 H new ATOM 0 HE2 LYS A 63 3.701 0.410 4.201 1.00 0.00 H new ATOM 0 HE3 LYS A 63 4.106 2.020 4.762 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 3.341 0.627 6.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 2.255 1.910 6.329 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 1.863 0.350 5.785 1.00 0.00 H new ATOM 126 N LYS A 64 -0.499 1.315 0.062 1.00 0.00 N ATOM 127 CA LYS A 64 -1.923 1.029 0.146 1.00 0.00 C ATOM 128 C LYS A 64 -2.204 -0.435 -0.172 1.00 0.00 C ATOM 129 O LYS A 64 -3.045 -1.068 0.466 1.00 0.00 O ATOM 130 CB LYS A 64 -2.692 1.934 -0.815 1.00 0.00 C ATOM 131 CG LYS A 64 -2.388 1.666 -2.280 1.00 0.00 C ATOM 132 CD LYS A 64 -3.169 2.601 -3.191 1.00 0.00 C ATOM 133 CE LYS A 64 -2.487 3.953 -3.317 1.00 0.00 C ATOM 134 NZ LYS A 64 -3.292 4.908 -4.128 1.00 0.00 N ATOM 0 H LYS A 64 -0.257 2.059 -0.592 1.00 0.00 H new ATOM 0 HA LYS A 64 -2.255 1.224 1.166 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -3.761 1.805 -0.645 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -2.456 2.974 -0.588 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -1.320 1.789 -2.460 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -2.634 0.632 -2.521 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -3.269 2.149 -4.178 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -4.177 2.736 -2.798 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -2.322 4.370 -2.324 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -1.507 3.824 -3.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -2.792 5.818 -4.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -3.429 4.522 -5.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -4.218 5.052 -3.677 1.00 0.00 H new ATOM 148 N MET A 65 -1.490 -0.970 -1.158 1.00 0.00 N ATOM 149 CA MET A 65 -1.660 -2.363 -1.552 1.00 0.00 C ATOM 150 C MET A 65 -1.348 -3.289 -0.384 1.00 0.00 C ATOM 151 O MET A 65 -2.139 -4.171 -0.048 1.00 0.00 O ATOM 152 CB MET A 65 -0.758 -2.693 -2.740 1.00 0.00 C ATOM 153 CG MET A 65 -0.866 -4.135 -3.209 1.00 0.00 C ATOM 154 SD MET A 65 0.313 -5.223 -2.387 1.00 0.00 S ATOM 155 CE MET A 65 -0.794 -6.279 -1.456 1.00 0.00 C ATOM 0 H MET A 65 -0.790 -0.461 -1.697 1.00 0.00 H new ATOM 0 HA MET A 65 -2.698 -2.513 -1.848 1.00 0.00 H new ATOM 0 HB2 MET A 65 -1.008 -2.031 -3.569 1.00 0.00 H new ATOM 0 HB3 MET A 65 0.277 -2.486 -2.467 1.00 0.00 H new ATOM 0 HG2 MET A 65 -1.878 -4.498 -3.026 1.00 0.00 H new ATOM 0 HG3 MET A 65 -0.702 -4.176 -4.286 1.00 0.00 H new ATOM 0 HE1 MET A 65 -0.529 -6.242 -0.399 1.00 0.00 H new ATOM 0 HE2 MET A 65 -1.820 -5.934 -1.585 1.00 0.00 H new ATOM 0 HE3 MET A 65 -0.708 -7.304 -1.816 1.00 0.00 H new ATOM 165 N VAL A 66 -0.197 -3.070 0.243 1.00 0.00 N ATOM 166 CA VAL A 66 0.209 -3.876 1.390 1.00 0.00 C ATOM 167 C VAL A 66 -0.826 -3.755 2.499 1.00 0.00 C ATOM 168 O VAL A 66 -1.072 -4.701 3.247 1.00 0.00 O ATOM 169 CB VAL A 66 1.584 -3.447 1.943 1.00 0.00 C ATOM 170 CG1 VAL A 66 2.203 -4.570 2.761 1.00 0.00 C ATOM 171 CG2 VAL A 66 2.517 -3.024 0.817 1.00 0.00 C ATOM 0 H VAL A 66 0.469 -2.344 -0.022 1.00 0.00 H new ATOM 0 HA VAL A 66 0.285 -4.908 1.048 1.00 0.00 H new ATOM 0 HB VAL A 66 1.434 -2.587 2.596 1.00 0.00 H new ATOM 0 HG11 VAL A 66 3.172 -4.250 3.143 1.00 0.00 H new ATOM 0 HG12 VAL A 66 1.547 -4.816 3.596 1.00 0.00 H new ATOM 0 HG13 VAL A 66 2.334 -5.450 2.131 1.00 0.00 H new ATOM 0 HG21 VAL A 66 3.479 -2.726 1.234 1.00 0.00 H new ATOM 0 HG22 VAL A 66 2.661 -3.859 0.131 1.00 0.00 H new ATOM 0 HG23 VAL A 66 2.079 -2.183 0.278 1.00 0.00 H new ATOM 181 N GLU A 67 -1.434 -2.577 2.585 1.00 0.00 N ATOM 182 CA GLU A 67 -2.454 -2.308 3.586 1.00 0.00 C ATOM 183 C GLU A 67 -3.798 -2.889 3.154 1.00 0.00 C ATOM 184 O GLU A 67 -4.644 -3.208 3.990 1.00 0.00 O ATOM 185 CB GLU A 67 -2.581 -0.799 3.807 1.00 0.00 C ATOM 186 CG GLU A 67 -3.690 -0.410 4.772 1.00 0.00 C ATOM 187 CD GLU A 67 -3.445 0.934 5.428 1.00 0.00 C ATOM 188 OE1 GLU A 67 -2.268 1.269 5.676 1.00 0.00 O ATOM 189 OE2 GLU A 67 -4.432 1.653 5.695 1.00 0.00 O ATOM 0 H GLU A 67 -1.235 -1.790 1.968 1.00 0.00 H new ATOM 0 HA GLU A 67 -2.158 -2.783 4.521 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -1.633 -0.416 4.184 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -2.761 -0.315 2.847 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -4.639 -0.382 4.237 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -3.781 -1.175 5.543 1.00 0.00 H new ATOM 196 N ASN A 68 -3.988 -3.026 1.843 1.00 0.00 N ATOM 197 CA ASN A 68 -5.230 -3.569 1.304 1.00 0.00 C ATOM 198 C ASN A 68 -5.497 -4.968 1.853 1.00 0.00 C ATOM 199 O ASN A 68 -6.648 -5.379 1.997 1.00 0.00 O ATOM 200 CB ASN A 68 -5.172 -3.608 -0.225 1.00 0.00 C ATOM 201 CG ASN A 68 -6.404 -3.000 -0.866 1.00 0.00 C ATOM 202 OD1 ASN A 68 -7.380 -3.696 -1.147 1.00 0.00 O ATOM 203 ND2 ASN A 68 -6.366 -1.693 -1.101 1.00 0.00 N ATOM 0 H ASN A 68 -3.298 -2.769 1.137 1.00 0.00 H new ATOM 0 HA ASN A 68 -6.047 -2.917 1.613 1.00 0.00 H new ATOM 0 HB2 ASN A 68 -4.286 -3.072 -0.566 1.00 0.00 H new ATOM 0 HB3 ASN A 68 -5.066 -4.641 -0.556 1.00 0.00 H new ATOM 0 HD21 ASN A 68 -7.166 -1.229 -1.530 1.00 0.00 H new ATOM 0 HD22 ASN A 68 -5.537 -1.154 -0.852 1.00 0.00 H new ATOM 210 N ALA A 69 -4.426 -5.694 2.157 1.00 0.00 N ATOM 211 CA ALA A 69 -4.545 -7.045 2.690 1.00 0.00 C ATOM 212 C ALA A 69 -3.336 -7.407 3.545 1.00 0.00 C ATOM 213 O ALA A 69 -2.846 -8.535 3.501 1.00 0.00 O ATOM 214 CB ALA A 69 -4.712 -8.046 1.557 1.00 0.00 C ATOM 0 H ALA A 69 -3.466 -5.369 2.043 1.00 0.00 H new ATOM 0 HA ALA A 69 -5.430 -7.081 3.326 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -4.800 -9.051 1.969 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -5.612 -7.807 0.990 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -3.845 -7.998 0.899 1.00 0.00 H new