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 -20:sc= 0.939 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= -1.12 (180deg=-4.8!) USER MOD Single : A 68 ASN : amide:sc= -0.0623 X(o=-0.062,f=-0.42) USER MOD ----------------------------------------------------------------- ATOM 39 N ALA A 58 3.776 6.295 -6.504 1.00 0.00 N ATOM 40 CA ALA A 58 4.891 5.369 -6.654 1.00 0.00 C ATOM 41 C ALA A 58 5.238 4.708 -5.324 1.00 0.00 C ATOM 42 O ALA A 58 5.058 3.502 -5.153 1.00 0.00 O ATOM 43 CB ALA A 58 6.104 6.091 -7.219 1.00 0.00 C ATOM 0 HA ALA A 58 4.591 4.587 -7.351 1.00 0.00 H new ATOM 0 HB1 ALA A 58 6.929 5.387 -7.326 1.00 0.00 H new ATOM 0 HB2 ALA A 58 5.856 6.510 -8.194 1.00 0.00 H new ATOM 0 HB3 ALA A 58 6.397 6.894 -6.543 1.00 0.00 H new ATOM 49 N SER A 59 5.737 5.505 -4.385 1.00 0.00 N ATOM 50 CA SER A 59 6.110 4.998 -3.070 1.00 0.00 C ATOM 51 C SER A 59 4.873 4.623 -2.261 1.00 0.00 C ATOM 52 O SER A 59 4.908 3.703 -1.444 1.00 0.00 O ATOM 53 CB SER A 59 6.933 6.041 -2.312 1.00 0.00 C ATOM 54 OG SER A 59 8.290 6.016 -2.720 1.00 0.00 O ATOM 0 H SER A 59 5.892 6.505 -4.511 1.00 0.00 H new ATOM 0 HA SER A 59 6.715 4.102 -3.212 1.00 0.00 H new ATOM 0 HB2 SER A 59 6.516 7.033 -2.485 1.00 0.00 H new ATOM 0 HB3 SER A 59 6.869 5.851 -1.241 1.00 0.00 H new ATOM 0 HG SER A 59 8.794 6.693 -2.222 1.00 0.00 H new ATOM 60 N ALA A 60 3.780 5.342 -2.493 1.00 0.00 N ATOM 61 CA ALA A 60 2.531 5.086 -1.786 1.00 0.00 C ATOM 62 C ALA A 60 1.856 3.822 -2.306 1.00 0.00 C ATOM 63 O ALA A 60 1.359 3.006 -1.529 1.00 0.00 O ATOM 64 CB ALA A 60 1.596 6.278 -1.917 1.00 0.00 C ATOM 0 H ALA A 60 3.734 6.107 -3.166 1.00 0.00 H new ATOM 0 HA ALA A 60 2.763 4.935 -0.732 1.00 0.00 H new ATOM 0 HB1 ALA A 60 0.668 6.072 -1.384 1.00 0.00 H new ATOM 0 HB2 ALA A 60 2.071 7.162 -1.491 1.00 0.00 H new ATOM 0 HB3 ALA A 60 1.378 6.456 -2.970 1.00 0.00 H new ATOM 70 N PHE A 61 1.840 3.664 -3.626 1.00 0.00 N ATOM 71 CA PHE A 61 1.225 2.498 -4.249 1.00 0.00 C ATOM 72 C PHE A 61 1.905 1.216 -3.788 1.00 0.00 C ATOM 73 O PHE A 61 1.267 0.169 -3.673 1.00 0.00 O ATOM 74 CB PHE A 61 1.297 2.609 -5.771 1.00 0.00 C ATOM 75 CG PHE A 61 0.633 1.469 -6.492 1.00 0.00 C ATOM 76 CD1 PHE A 61 -0.567 0.945 -6.035 1.00 0.00 C ATOM 77 CD2 PHE A 61 1.209 0.922 -7.627 1.00 0.00 C ATOM 78 CE1 PHE A 61 -1.179 -0.102 -6.697 1.00 0.00 C ATOM 79 CE2 PHE A 61 0.601 -0.126 -8.293 1.00 0.00 C ATOM 80 CZ PHE A 61 -0.594 -0.639 -7.828 1.00 0.00 C ATOM 0 H PHE A 61 2.246 4.329 -4.284 1.00 0.00 H new ATOM 0 HA PHE A 61 0.179 2.463 -3.945 1.00 0.00 H new ATOM 0 HB2 PHE A 61 0.831 3.544 -6.081 1.00 0.00 H new ATOM 0 HB3 PHE A 61 2.343 2.659 -6.074 1.00 0.00 H new ATOM 0 HD1 PHE A 61 -1.029 1.360 -5.151 1.00 0.00 H new ATOM 0 HD2 PHE A 61 2.143 1.319 -7.996 1.00 0.00 H new ATOM 0 HE1 PHE A 61 -2.114 -0.500 -6.331 1.00 0.00 H new ATOM 0 HE2 PHE A 61 1.060 -0.543 -9.177 1.00 0.00 H new ATOM 0 HZ PHE A 61 -1.070 -1.458 -8.347 1.00 0.00 H new ATOM 90 N THR A 62 3.201 1.307 -3.514 1.00 0.00 N ATOM 91 CA THR A 62 3.965 0.156 -3.054 1.00 0.00 C ATOM 92 C THR A 62 3.802 -0.039 -1.546 1.00 0.00 C ATOM 93 O THR A 62 4.446 -0.905 -0.953 1.00 0.00 O ATOM 94 CB THR A 62 5.444 0.326 -3.401 1.00 0.00 C ATOM 95 OG1 THR A 62 6.197 -0.785 -2.948 1.00 0.00 O ATOM 96 CG2 THR A 62 6.060 1.573 -2.803 1.00 0.00 C ATOM 0 H THR A 62 3.744 2.166 -3.603 1.00 0.00 H new ATOM 0 HA THR A 62 3.581 -0.729 -3.561 1.00 0.00 H new ATOM 0 HB THR A 62 5.478 0.409 -4.487 1.00 0.00 H new ATOM 0 HG1 THR A 62 5.700 -1.252 -2.245 1.00 0.00 H new ATOM 0 HG21 THR A 62 7.110 1.633 -3.088 1.00 0.00 H new ATOM 0 HG22 THR A 62 5.533 2.452 -3.173 1.00 0.00 H new ATOM 0 HG23 THR A 62 5.981 1.533 -1.717 1.00 0.00 H new ATOM 104 N LYS A 63 2.938 0.768 -0.931 1.00 0.00 N ATOM 105 CA LYS A 63 2.698 0.676 0.504 1.00 0.00 C ATOM 106 C LYS A 63 1.242 0.319 0.787 1.00 0.00 C ATOM 107 O LYS A 63 0.955 -0.641 1.502 1.00 0.00 O ATOM 108 CB LYS A 63 3.056 1.997 1.189 1.00 0.00 C ATOM 109 CG LYS A 63 4.080 1.845 2.302 1.00 0.00 C ATOM 110 CD LYS A 63 3.410 1.607 3.646 1.00 0.00 C ATOM 111 CE LYS A 63 3.377 0.128 3.997 1.00 0.00 C ATOM 112 NZ LYS A 63 2.368 -0.170 5.050 1.00 0.00 N ATOM 0 H LYS A 63 2.395 1.490 -1.405 1.00 0.00 H new ATOM 0 HA LYS A 63 3.333 -0.114 0.905 1.00 0.00 H new ATOM 0 HB2 LYS A 63 3.443 2.691 0.443 1.00 0.00 H new ATOM 0 HB3 LYS A 63 2.149 2.442 1.599 1.00 0.00 H new ATOM 0 HG2 LYS A 63 4.746 1.013 2.074 1.00 0.00 H new ATOM 0 HG3 LYS A 63 4.697 2.742 2.355 1.00 0.00 H new ATOM 0 HD2 LYS A 63 3.944 2.155 4.422 1.00 0.00 H new ATOM 0 HD3 LYS A 63 2.393 1.999 3.622 1.00 0.00 H new ATOM 0 HE2 LYS A 63 3.151 -0.452 3.103 1.00 0.00 H new ATOM 0 HE3 LYS A 63 4.363 -0.186 4.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 2.377 -1.188 5.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 2.598 0.364 5.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 1.423 0.106 4.714 1.00 0.00 H new ATOM 126 N LYS A 64 0.326 1.099 0.220 1.00 0.00 N ATOM 127 CA LYS A 64 -1.097 0.869 0.406 1.00 0.00 C ATOM 128 C LYS A 64 -1.482 -0.542 -0.026 1.00 0.00 C ATOM 129 O LYS A 64 -2.285 -1.206 0.629 1.00 0.00 O ATOM 130 CB LYS A 64 -1.899 1.900 -0.387 1.00 0.00 C ATOM 131 CG LYS A 64 -1.750 1.763 -1.893 1.00 0.00 C ATOM 132 CD LYS A 64 -2.616 2.770 -2.633 1.00 0.00 C ATOM 133 CE LYS A 64 -2.047 4.176 -2.527 1.00 0.00 C ATOM 134 NZ LYS A 64 -3.020 5.205 -2.989 1.00 0.00 N ATOM 0 H LYS A 64 0.549 1.898 -0.374 1.00 0.00 H new ATOM 0 HA LYS A 64 -1.327 0.974 1.466 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -2.953 1.807 -0.125 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -1.584 2.900 -0.089 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -0.706 1.906 -2.171 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -2.025 0.753 -2.196 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -2.692 2.485 -3.682 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -3.626 2.753 -2.224 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -1.769 4.378 -1.493 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -1.136 4.245 -3.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -2.594 6.150 -2.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -3.267 5.028 -3.984 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -3.879 5.157 -2.405 1.00 0.00 H new ATOM 148 N MET A 65 -0.897 -0.998 -1.130 1.00 0.00 N ATOM 149 CA MET A 65 -1.175 -2.334 -1.644 1.00 0.00 C ATOM 150 C MET A 65 -0.794 -3.389 -0.613 1.00 0.00 C ATOM 151 O MET A 65 -1.585 -4.277 -0.297 1.00 0.00 O ATOM 152 CB MET A 65 -0.412 -2.571 -2.946 1.00 0.00 C ATOM 153 CG MET A 65 -0.632 -3.953 -3.541 1.00 0.00 C ATOM 154 SD MET A 65 0.549 -5.169 -2.926 1.00 0.00 S ATOM 155 CE MET A 65 -0.544 -6.297 -2.066 1.00 0.00 C ATOM 0 H MET A 65 -0.229 -0.463 -1.684 1.00 0.00 H new ATOM 0 HA MET A 65 -2.243 -2.412 -1.845 1.00 0.00 H new ATOM 0 HB2 MET A 65 -0.713 -1.819 -3.675 1.00 0.00 H new ATOM 0 HB3 MET A 65 0.653 -2.429 -2.763 1.00 0.00 H new ATOM 0 HG2 MET A 65 -1.644 -4.286 -3.311 1.00 0.00 H new ATOM 0 HG3 MET A 65 -0.555 -3.894 -4.627 1.00 0.00 H new ATOM 0 HE1 MET A 65 -0.221 -6.398 -1.030 1.00 0.00 H new ATOM 0 HE2 MET A 65 -1.562 -5.908 -2.093 1.00 0.00 H new ATOM 0 HE3 MET A 65 -0.515 -7.273 -2.551 1.00 0.00 H new ATOM 165 N VAL A 66 0.418 -3.273 -0.079 1.00 0.00 N ATOM 166 CA VAL A 66 0.893 -4.209 0.933 1.00 0.00 C ATOM 167 C VAL A 66 -0.025 -4.172 2.145 1.00 0.00 C ATOM 168 O VAL A 66 -0.230 -5.180 2.822 1.00 0.00 O ATOM 169 CB VAL A 66 2.333 -3.888 1.389 1.00 0.00 C ATOM 170 CG1 VAL A 66 2.977 -5.112 2.020 1.00 0.00 C ATOM 171 CG2 VAL A 66 3.171 -3.378 0.227 1.00 0.00 C ATOM 0 H VAL A 66 1.086 -2.544 -0.329 1.00 0.00 H new ATOM 0 HA VAL A 66 0.889 -5.201 0.481 1.00 0.00 H new ATOM 0 HB VAL A 66 2.284 -3.099 2.139 1.00 0.00 H new ATOM 0 HG11 VAL A 66 3.991 -4.868 2.335 1.00 0.00 H new ATOM 0 HG12 VAL A 66 2.393 -5.425 2.886 1.00 0.00 H new ATOM 0 HG13 VAL A 66 3.009 -5.922 1.292 1.00 0.00 H new ATOM 0 HG21 VAL A 66 4.181 -3.159 0.575 1.00 0.00 H new ATOM 0 HG22 VAL A 66 3.213 -4.138 -0.553 1.00 0.00 H new ATOM 0 HG23 VAL A 66 2.721 -2.470 -0.175 1.00 0.00 H new ATOM 181 N GLU A 67 -0.582 -2.993 2.403 1.00 0.00 N ATOM 182 CA GLU A 67 -1.491 -2.797 3.521 1.00 0.00 C ATOM 183 C GLU A 67 -2.894 -3.284 3.167 1.00 0.00 C ATOM 184 O GLU A 67 -3.665 -3.675 4.043 1.00 0.00 O ATOM 185 CB GLU A 67 -1.530 -1.316 3.907 1.00 0.00 C ATOM 186 CG GLU A 67 -2.527 -0.995 5.009 1.00 0.00 C ATOM 187 CD GLU A 67 -2.073 0.156 5.886 1.00 0.00 C ATOM 188 OE1 GLU A 67 -0.848 0.371 5.996 1.00 0.00 O ATOM 189 OE2 GLU A 67 -2.943 0.841 6.463 1.00 0.00 O ATOM 0 H GLU A 67 -0.416 -2.154 1.847 1.00 0.00 H new ATOM 0 HA GLU A 67 -1.129 -3.379 4.369 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -0.535 -1.008 4.229 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -1.776 -0.726 3.024 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -3.490 -0.749 4.562 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -2.678 -1.880 5.627 1.00 0.00 H new ATOM 196 N ASN A 68 -3.220 -3.255 1.877 1.00 0.00 N ATOM 197 CA ASN A 68 -4.531 -3.693 1.412 1.00 0.00 C ATOM 198 C ASN A 68 -4.771 -5.161 1.756 1.00 0.00 C ATOM 199 O ASN A 68 -5.912 -5.585 1.943 1.00 0.00 O ATOM 200 CB ASN A 68 -4.657 -3.484 -0.099 1.00 0.00 C ATOM 201 CG ASN A 68 -5.281 -2.147 -0.447 1.00 0.00 C ATOM 202 OD1 ASN A 68 -6.142 -2.060 -1.323 1.00 0.00 O ATOM 203 ND2 ASN A 68 -4.850 -1.096 0.240 1.00 0.00 N ATOM 0 H ASN A 68 -2.595 -2.933 1.138 1.00 0.00 H new ATOM 0 HA ASN A 68 -5.286 -3.092 1.919 1.00 0.00 H new ATOM 0 HB2 ASN A 68 -3.670 -3.551 -0.556 1.00 0.00 H new ATOM 0 HB3 ASN A 68 -5.261 -4.286 -0.525 1.00 0.00 H new ATOM 0 HD21 ASN A 68 -5.234 -0.170 0.050 1.00 0.00 H new ATOM 0 HD22 ASN A 68 -4.135 -1.214 0.957 1.00 0.00 H new ATOM 210 N ALA A 69 -3.691 -5.932 1.838 1.00 0.00 N ATOM 211 CA ALA A 69 -3.790 -7.351 2.158 1.00 0.00 C ATOM 212 C ALA A 69 -2.921 -7.708 3.360 1.00 0.00 C ATOM 213 O ALA A 69 -2.424 -8.829 3.467 1.00 0.00 O ATOM 214 CB ALA A 69 -3.397 -8.192 0.953 1.00 0.00 C ATOM 0 H ALA A 69 -2.739 -5.598 1.687 1.00 0.00 H new ATOM 0 HA ALA A 69 -4.827 -7.567 2.417 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -3.475 -9.249 1.206 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -4.063 -7.968 0.120 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -2.370 -7.962 0.668 1.00 0.00 H new