USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=4 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= 0.027 USER MOD Single : A 62 THR OG1 : rot 65:sc= -0.0496 USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 LYS NZ :NH3+ -145:sc= -0.348 (180deg=-1.58) USER MOD Single : A 65 MET CE :methyl -114:sc= -2.82! (180deg=-6.13!) USER MOD Single : A 68 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 39 N ALA A 58 3.943 6.658 -6.645 1.00 0.00 N ATOM 40 CA ALA A 58 4.571 5.353 -6.805 1.00 0.00 C ATOM 41 C ALA A 58 4.731 4.652 -5.460 1.00 0.00 C ATOM 42 O ALA A 58 4.287 3.517 -5.284 1.00 0.00 O ATOM 43 CB ALA A 58 5.922 5.498 -7.490 1.00 0.00 C ATOM 0 HA ALA A 58 3.922 4.740 -7.430 1.00 0.00 H new ATOM 0 HB1 ALA A 58 6.380 4.515 -7.603 1.00 0.00 H new ATOM 0 HB2 ALA A 58 5.785 5.950 -8.472 1.00 0.00 H new ATOM 0 HB3 ALA A 58 6.570 6.133 -6.886 1.00 0.00 H new ATOM 49 N SER A 59 5.367 5.335 -4.514 1.00 0.00 N ATOM 50 CA SER A 59 5.585 4.777 -3.184 1.00 0.00 C ATOM 51 C SER A 59 4.257 4.458 -2.504 1.00 0.00 C ATOM 52 O SER A 59 4.158 3.505 -1.730 1.00 0.00 O ATOM 53 CB SER A 59 6.390 5.754 -2.325 1.00 0.00 C ATOM 54 OG SER A 59 7.350 6.447 -3.103 1.00 0.00 O ATOM 0 H SER A 59 5.740 6.275 -4.643 1.00 0.00 H new ATOM 0 HA SER A 59 6.148 3.850 -3.293 1.00 0.00 H new ATOM 0 HB2 SER A 59 5.716 6.469 -1.853 1.00 0.00 H new ATOM 0 HB3 SER A 59 6.891 5.211 -1.524 1.00 0.00 H new ATOM 0 HG SER A 59 7.850 7.066 -2.531 1.00 0.00 H new ATOM 60 N ALA A 60 3.240 5.260 -2.798 1.00 0.00 N ATOM 61 CA ALA A 60 1.918 5.063 -2.215 1.00 0.00 C ATOM 62 C ALA A 60 1.339 3.710 -2.612 1.00 0.00 C ATOM 63 O ALA A 60 0.916 2.930 -1.759 1.00 0.00 O ATOM 64 CB ALA A 60 0.982 6.185 -2.638 1.00 0.00 C ATOM 0 H ALA A 60 3.306 6.053 -3.437 1.00 0.00 H new ATOM 0 HA ALA A 60 2.020 5.080 -1.130 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -0.001 6.025 -2.195 1.00 0.00 H new ATOM 0 HB2 ALA A 60 1.382 7.140 -2.298 1.00 0.00 H new ATOM 0 HB3 ALA A 60 0.894 6.195 -3.724 1.00 0.00 H new ATOM 70 N PHE A 61 1.324 3.437 -3.914 1.00 0.00 N ATOM 71 CA PHE A 61 0.797 2.176 -4.425 1.00 0.00 C ATOM 72 C PHE A 61 1.511 0.989 -3.792 1.00 0.00 C ATOM 73 O PHE A 61 0.926 -0.080 -3.618 1.00 0.00 O ATOM 74 CB PHE A 61 0.939 2.119 -5.945 1.00 0.00 C ATOM 75 CG PHE A 61 0.338 0.887 -6.564 1.00 0.00 C ATOM 76 CD1 PHE A 61 -0.847 0.356 -6.079 1.00 0.00 C ATOM 77 CD2 PHE A 61 0.961 0.259 -7.631 1.00 0.00 C ATOM 78 CE1 PHE A 61 -1.400 -0.776 -6.647 1.00 0.00 C ATOM 79 CE2 PHE A 61 0.413 -0.873 -8.203 1.00 0.00 C ATOM 80 CZ PHE A 61 -0.769 -1.391 -7.710 1.00 0.00 C ATOM 0 H PHE A 61 1.670 4.072 -4.633 1.00 0.00 H new ATOM 0 HA PHE A 61 -0.260 2.122 -4.163 1.00 0.00 H new ATOM 0 HB2 PHE A 61 0.466 3.000 -6.378 1.00 0.00 H new ATOM 0 HB3 PHE A 61 1.997 2.166 -6.204 1.00 0.00 H new ATOM 0 HD1 PHE A 61 -1.344 0.833 -5.247 1.00 0.00 H new ATOM 0 HD2 PHE A 61 1.886 0.659 -8.020 1.00 0.00 H new ATOM 0 HE1 PHE A 61 -2.324 -1.179 -6.260 1.00 0.00 H new ATOM 0 HE2 PHE A 61 0.908 -1.352 -9.035 1.00 0.00 H new ATOM 0 HZ PHE A 61 -1.199 -2.276 -8.156 1.00 0.00 H new ATOM 90 N THR A 62 2.776 1.188 -3.439 1.00 0.00 N ATOM 91 CA THR A 62 3.565 0.135 -2.813 1.00 0.00 C ATOM 92 C THR A 62 3.259 0.039 -1.318 1.00 0.00 C ATOM 93 O THR A 62 3.851 -0.773 -0.608 1.00 0.00 O ATOM 94 CB THR A 62 5.059 0.391 -3.024 1.00 0.00 C ATOM 95 OG1 THR A 62 5.320 1.780 -3.145 1.00 0.00 O ATOM 96 CG2 THR A 62 5.615 -0.293 -4.255 1.00 0.00 C ATOM 0 H THR A 62 3.276 2.067 -3.575 1.00 0.00 H new ATOM 0 HA THR A 62 3.297 -0.811 -3.282 1.00 0.00 H new ATOM 0 HB THR A 62 5.550 -0.025 -2.145 1.00 0.00 H new ATOM 0 HG1 THR A 62 5.104 2.228 -2.301 1.00 0.00 H new ATOM 0 HG21 THR A 62 6.678 -0.071 -4.346 1.00 0.00 H new ATOM 0 HG22 THR A 62 5.476 -1.370 -4.167 1.00 0.00 H new ATOM 0 HG23 THR A 62 5.092 0.069 -5.140 1.00 0.00 H new ATOM 104 N LYS A 63 2.331 0.871 -0.846 1.00 0.00 N ATOM 105 CA LYS A 63 1.952 0.871 0.562 1.00 0.00 C ATOM 106 C LYS A 63 0.488 0.475 0.730 1.00 0.00 C ATOM 107 O LYS A 63 0.161 -0.406 1.525 1.00 0.00 O ATOM 108 CB LYS A 63 2.193 2.252 1.176 1.00 0.00 C ATOM 109 CG LYS A 63 2.922 2.204 2.509 1.00 0.00 C ATOM 110 CD LYS A 63 4.290 1.553 2.375 1.00 0.00 C ATOM 111 CE LYS A 63 4.280 0.123 2.893 1.00 0.00 C ATOM 112 NZ LYS A 63 4.845 0.027 4.268 1.00 0.00 N ATOM 0 H LYS A 63 1.830 1.551 -1.418 1.00 0.00 H new ATOM 0 HA LYS A 63 2.570 0.138 1.080 1.00 0.00 H new ATOM 0 HB2 LYS A 63 2.771 2.856 0.476 1.00 0.00 H new ATOM 0 HB3 LYS A 63 1.234 2.752 1.313 1.00 0.00 H new ATOM 0 HG2 LYS A 63 3.036 3.216 2.899 1.00 0.00 H new ATOM 0 HG3 LYS A 63 2.324 1.650 3.232 1.00 0.00 H new ATOM 0 HD2 LYS A 63 4.597 1.560 1.329 1.00 0.00 H new ATOM 0 HD3 LYS A 63 5.027 2.136 2.927 1.00 0.00 H new ATOM 0 HE2 LYS A 63 3.258 -0.256 2.893 1.00 0.00 H new ATOM 0 HE3 LYS A 63 4.855 -0.512 2.219 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 4.820 -0.963 4.585 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 5.829 0.365 4.264 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 4.281 0.612 4.917 1.00 0.00 H new ATOM 126 N LYS A 64 -0.389 1.132 -0.023 1.00 0.00 N ATOM 127 CA LYS A 64 -1.815 0.849 0.042 1.00 0.00 C ATOM 128 C LYS A 64 -2.094 -0.611 -0.297 1.00 0.00 C ATOM 129 O LYS A 64 -2.993 -1.228 0.273 1.00 0.00 O ATOM 130 CB LYS A 64 -2.578 1.765 -0.915 1.00 0.00 C ATOM 131 CG LYS A 64 -1.928 1.901 -2.283 1.00 0.00 C ATOM 132 CD LYS A 64 -2.965 2.123 -3.372 1.00 0.00 C ATOM 133 CE LYS A 64 -3.762 3.394 -3.132 1.00 0.00 C ATOM 134 NZ LYS A 64 -4.976 3.141 -2.307 1.00 0.00 N ATOM 0 H LYS A 64 -0.135 1.865 -0.686 1.00 0.00 H new ATOM 0 HA LYS A 64 -2.155 1.036 1.061 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -3.590 1.381 -1.041 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -2.665 2.754 -0.465 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -1.226 2.735 -2.272 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -1.352 1.002 -2.505 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -2.470 2.181 -4.341 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -3.642 1.270 -3.410 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -3.131 4.129 -2.633 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -4.057 3.824 -4.089 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -5.747 3.763 -2.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -5.267 2.148 -2.412 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -4.763 3.335 -1.308 1.00 0.00 H new ATOM 148 N MET A 65 -1.314 -1.160 -1.222 1.00 0.00 N ATOM 149 CA MET A 65 -1.476 -2.551 -1.626 1.00 0.00 C ATOM 150 C MET A 65 -1.190 -3.479 -0.454 1.00 0.00 C ATOM 151 O MET A 65 -2.000 -4.345 -0.122 1.00 0.00 O ATOM 152 CB MET A 65 -0.546 -2.877 -2.793 1.00 0.00 C ATOM 153 CG MET A 65 -0.665 -4.310 -3.285 1.00 0.00 C ATOM 154 SD MET A 65 0.540 -5.410 -2.517 1.00 0.00 S ATOM 155 CE MET A 65 -0.525 -6.403 -1.474 1.00 0.00 C ATOM 0 H MET A 65 -0.565 -0.664 -1.705 1.00 0.00 H new ATOM 0 HA MET A 65 -2.507 -2.700 -1.948 1.00 0.00 H new ATOM 0 HB2 MET A 65 -0.762 -2.199 -3.619 1.00 0.00 H new ATOM 0 HB3 MET A 65 0.484 -2.691 -2.489 1.00 0.00 H new ATOM 0 HG2 MET A 65 -1.670 -4.678 -3.080 1.00 0.00 H new ATOM 0 HG3 MET A 65 -0.533 -4.331 -4.367 1.00 0.00 H new ATOM 0 HE1 MET A 65 -0.295 -6.206 -0.427 1.00 0.00 H new ATOM 0 HE2 MET A 65 -1.567 -6.149 -1.671 1.00 0.00 H new ATOM 0 HE3 MET A 65 -0.362 -7.459 -1.688 1.00 0.00 H new ATOM 165 N VAL A 66 -0.041 -3.279 0.183 1.00 0.00 N ATOM 166 CA VAL A 66 0.340 -4.088 1.335 1.00 0.00 C ATOM 167 C VAL A 66 -0.701 -3.939 2.435 1.00 0.00 C ATOM 168 O VAL A 66 -0.981 -4.878 3.180 1.00 0.00 O ATOM 169 CB VAL A 66 1.720 -3.686 1.897 1.00 0.00 C ATOM 170 CG1 VAL A 66 2.309 -4.818 2.724 1.00 0.00 C ATOM 171 CG2 VAL A 66 2.669 -3.288 0.776 1.00 0.00 C ATOM 0 H VAL A 66 0.640 -2.566 -0.078 1.00 0.00 H new ATOM 0 HA VAL A 66 0.398 -5.123 0.998 1.00 0.00 H new ATOM 0 HB VAL A 66 1.584 -2.820 2.545 1.00 0.00 H new ATOM 0 HG11 VAL A 66 3.282 -4.517 3.112 1.00 0.00 H new ATOM 0 HG12 VAL A 66 1.642 -5.047 3.555 1.00 0.00 H new ATOM 0 HG13 VAL A 66 2.426 -5.703 2.098 1.00 0.00 H new ATOM 0 HG21 VAL A 66 3.634 -3.009 1.198 1.00 0.00 H new ATOM 0 HG22 VAL A 66 2.800 -4.129 0.095 1.00 0.00 H new ATOM 0 HG23 VAL A 66 2.253 -2.441 0.231 1.00 0.00 H new ATOM 181 N GLU A 67 -1.276 -2.744 2.517 1.00 0.00 N ATOM 182 CA GLU A 67 -2.298 -2.445 3.507 1.00 0.00 C ATOM 183 C GLU A 67 -3.648 -3.009 3.071 1.00 0.00 C ATOM 184 O GLU A 67 -4.505 -3.303 3.904 1.00 0.00 O ATOM 185 CB GLU A 67 -2.400 -0.932 3.710 1.00 0.00 C ATOM 186 CG GLU A 67 -3.507 -0.515 4.666 1.00 0.00 C ATOM 187 CD GLU A 67 -3.435 0.955 5.034 1.00 0.00 C ATOM 188 OE1 GLU A 67 -2.347 1.550 4.888 1.00 0.00 O ATOM 189 OE2 GLU A 67 -4.467 1.509 5.467 1.00 0.00 O ATOM 0 H GLU A 67 -1.047 -1.962 1.903 1.00 0.00 H new ATOM 0 HA GLU A 67 -2.017 -2.913 4.450 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -1.447 -0.560 4.087 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -2.568 -0.456 2.744 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -4.474 -0.725 4.210 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -3.445 -1.117 5.573 1.00 0.00 H new ATOM 196 N ASN A 68 -3.830 -3.157 1.760 1.00 0.00 N ATOM 197 CA ASN A 68 -5.077 -3.685 1.217 1.00 0.00 C ATOM 198 C ASN A 68 -5.380 -5.066 1.791 1.00 0.00 C ATOM 199 O ASN A 68 -6.541 -5.451 1.928 1.00 0.00 O ATOM 200 CB ASN A 68 -5.002 -3.758 -0.309 1.00 0.00 C ATOM 201 CG ASN A 68 -6.296 -3.328 -0.973 1.00 0.00 C ATOM 202 OD1 ASN A 68 -7.213 -4.130 -1.150 1.00 0.00 O ATOM 203 ND2 ASN A 68 -6.375 -2.056 -1.344 1.00 0.00 N ATOM 0 H ASN A 68 -3.131 -2.919 1.057 1.00 0.00 H new ATOM 0 HA ASN A 68 -5.883 -3.009 1.502 1.00 0.00 H new ATOM 0 HB2 ASN A 68 -4.188 -3.124 -0.661 1.00 0.00 H new ATOM 0 HB3 ASN A 68 -4.764 -4.778 -0.610 1.00 0.00 H new ATOM 0 HD21 ASN A 68 -7.221 -1.708 -1.796 1.00 0.00 H new ATOM 0 HD22 ASN A 68 -5.590 -1.426 -1.177 1.00 0.00 H new ATOM 210 N ALA A 69 -4.328 -5.807 2.125 1.00 0.00 N ATOM 211 CA ALA A 69 -4.482 -7.144 2.685 1.00 0.00 C ATOM 212 C ALA A 69 -3.379 -7.448 3.692 1.00 0.00 C ATOM 213 O ALA A 69 -2.894 -8.576 3.776 1.00 0.00 O ATOM 214 CB ALA A 69 -4.486 -8.184 1.574 1.00 0.00 C ATOM 0 H ALA A 69 -3.360 -5.504 2.017 1.00 0.00 H new ATOM 0 HA ALA A 69 -5.437 -7.184 3.209 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -4.602 -9.178 2.006 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -5.314 -7.986 0.893 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -3.545 -8.134 1.026 1.00 0.00 H new