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 USER MOD Single : A 62 THR OG1 : rot -35:sc= 0.983 USER MOD Single : A 63 LYS NZ :NH3+ -179:sc= -0.36 (180deg=-0.363) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 MET CE :methyl -115:sc= -3.07 (180deg=-6.83!) USER MOD Single : A 68 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 39 N ALA A 58 3.831 6.581 -6.655 1.00 0.00 N ATOM 40 CA ALA A 58 4.272 5.192 -6.663 1.00 0.00 C ATOM 41 C ALA A 58 4.515 4.685 -5.246 1.00 0.00 C ATOM 42 O ALA A 58 4.200 3.540 -4.922 1.00 0.00 O ATOM 43 CB ALA A 58 5.531 5.043 -7.503 1.00 0.00 C ATOM 0 HA ALA A 58 3.480 4.588 -7.106 1.00 0.00 H new ATOM 0 HB1 ALA A 58 5.849 4.000 -7.500 1.00 0.00 H new ATOM 0 HB2 ALA A 58 5.325 5.357 -8.526 1.00 0.00 H new ATOM 0 HB3 ALA A 58 6.323 5.665 -7.085 1.00 0.00 H new ATOM 49 N SER A 59 5.079 5.546 -4.404 1.00 0.00 N ATOM 50 CA SER A 59 5.365 5.185 -3.020 1.00 0.00 C ATOM 51 C SER A 59 4.085 4.812 -2.279 1.00 0.00 C ATOM 52 O SER A 59 4.100 3.975 -1.377 1.00 0.00 O ATOM 53 CB SER A 59 6.064 6.343 -2.304 1.00 0.00 C ATOM 54 OG SER A 59 7.427 6.427 -2.681 1.00 0.00 O ATOM 0 H SER A 59 5.347 6.497 -4.656 1.00 0.00 H new ATOM 0 HA SER A 59 6.025 4.318 -3.025 1.00 0.00 H new ATOM 0 HB2 SER A 59 5.559 7.279 -2.542 1.00 0.00 H new ATOM 0 HB3 SER A 59 5.990 6.206 -1.225 1.00 0.00 H new ATOM 0 HG SER A 59 7.851 7.176 -2.211 1.00 0.00 H new ATOM 60 N ALA A 60 2.979 5.439 -2.667 1.00 0.00 N ATOM 61 CA ALA A 60 1.690 5.172 -2.040 1.00 0.00 C ATOM 62 C ALA A 60 1.127 3.830 -2.492 1.00 0.00 C ATOM 63 O ALA A 60 0.617 3.055 -1.683 1.00 0.00 O ATOM 64 CB ALA A 60 0.710 6.292 -2.354 1.00 0.00 C ATOM 0 H ALA A 60 2.950 6.135 -3.412 1.00 0.00 H new ATOM 0 HA ALA A 60 1.840 5.127 -0.961 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -0.248 6.080 -1.880 1.00 0.00 H new ATOM 0 HB2 ALA A 60 1.102 7.236 -1.974 1.00 0.00 H new ATOM 0 HB3 ALA A 60 0.573 6.364 -3.433 1.00 0.00 H new ATOM 70 N PHE A 61 1.221 3.561 -3.791 1.00 0.00 N ATOM 71 CA PHE A 61 0.720 2.311 -4.350 1.00 0.00 C ATOM 72 C PHE A 61 1.428 1.116 -3.727 1.00 0.00 C ATOM 73 O PHE A 61 0.841 0.046 -3.568 1.00 0.00 O ATOM 74 CB PHE A 61 0.904 2.296 -5.867 1.00 0.00 C ATOM 75 CG PHE A 61 0.357 1.063 -6.530 1.00 0.00 C ATOM 76 CD1 PHE A 61 -0.845 0.510 -6.114 1.00 0.00 C ATOM 77 CD2 PHE A 61 1.044 0.457 -7.570 1.00 0.00 C ATOM 78 CE1 PHE A 61 -1.349 -0.623 -6.723 1.00 0.00 C ATOM 79 CE2 PHE A 61 0.544 -0.676 -8.182 1.00 0.00 C ATOM 80 CZ PHE A 61 -0.654 -1.217 -7.758 1.00 0.00 C ATOM 0 H PHE A 61 1.639 4.192 -4.475 1.00 0.00 H new ATOM 0 HA PHE A 61 -0.343 2.239 -4.121 1.00 0.00 H new ATOM 0 HB2 PHE A 61 0.416 3.173 -6.292 1.00 0.00 H new ATOM 0 HB3 PHE A 61 1.966 2.380 -6.096 1.00 0.00 H new ATOM 0 HD1 PHE A 61 -1.393 0.970 -5.305 1.00 0.00 H new ATOM 0 HD2 PHE A 61 1.981 0.875 -7.906 1.00 0.00 H new ATOM 0 HE1 PHE A 61 -2.286 -1.044 -6.390 1.00 0.00 H new ATOM 0 HE2 PHE A 61 1.089 -1.138 -8.991 1.00 0.00 H new ATOM 0 HZ PHE A 61 -1.046 -2.103 -8.235 1.00 0.00 H new ATOM 90 N THR A 62 2.692 1.308 -3.367 1.00 0.00 N ATOM 91 CA THR A 62 3.477 0.248 -2.750 1.00 0.00 C ATOM 92 C THR A 62 3.202 0.167 -1.249 1.00 0.00 C ATOM 93 O THR A 62 3.837 -0.609 -0.536 1.00 0.00 O ATOM 94 CB THR A 62 4.969 0.481 -2.995 1.00 0.00 C ATOM 95 OG1 THR A 62 5.743 -0.532 -2.377 1.00 0.00 O ATOM 96 CG2 THR A 62 5.459 1.815 -2.475 1.00 0.00 C ATOM 0 H THR A 62 3.194 2.187 -3.492 1.00 0.00 H new ATOM 0 HA THR A 62 3.184 -0.698 -3.206 1.00 0.00 H new ATOM 0 HB THR A 62 5.090 0.465 -4.078 1.00 0.00 H new ATOM 0 HG1 THR A 62 5.316 -0.804 -1.538 1.00 0.00 H new ATOM 0 HG21 THR A 62 6.525 1.917 -2.681 1.00 0.00 H new ATOM 0 HG22 THR A 62 4.915 2.620 -2.969 1.00 0.00 H new ATOM 0 HG23 THR A 62 5.290 1.870 -1.400 1.00 0.00 H new ATOM 104 N LYS A 63 2.251 0.971 -0.774 1.00 0.00 N ATOM 105 CA LYS A 63 1.898 0.982 0.641 1.00 0.00 C ATOM 106 C LYS A 63 0.440 0.581 0.838 1.00 0.00 C ATOM 107 O LYS A 63 0.134 -0.324 1.614 1.00 0.00 O ATOM 108 CB LYS A 63 2.146 2.369 1.239 1.00 0.00 C ATOM 109 CG LYS A 63 3.071 2.354 2.446 1.00 0.00 C ATOM 110 CD LYS A 63 2.291 2.217 3.743 1.00 0.00 C ATOM 111 CE LYS A 63 1.945 0.765 4.034 1.00 0.00 C ATOM 112 NZ LYS A 63 0.621 0.633 4.703 1.00 0.00 N ATOM 0 H LYS A 63 1.714 1.621 -1.348 1.00 0.00 H new ATOM 0 HA LYS A 63 2.528 0.256 1.155 1.00 0.00 H new ATOM 0 HB2 LYS A 63 2.573 3.015 0.472 1.00 0.00 H new ATOM 0 HB3 LYS A 63 1.191 2.807 1.529 1.00 0.00 H new ATOM 0 HG2 LYS A 63 3.776 1.528 2.355 1.00 0.00 H new ATOM 0 HG3 LYS A 63 3.657 3.273 2.468 1.00 0.00 H new ATOM 0 HD2 LYS A 63 2.878 2.624 4.566 1.00 0.00 H new ATOM 0 HD3 LYS A 63 1.375 2.805 3.682 1.00 0.00 H new ATOM 0 HE2 LYS A 63 1.939 0.199 3.102 1.00 0.00 H new ATOM 0 HE3 LYS A 63 2.717 0.328 4.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 0.430 -0.370 4.900 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 0.629 1.165 5.596 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -0.122 1.011 4.081 1.00 0.00 H new ATOM 126 N LYS A 64 -0.456 1.261 0.129 1.00 0.00 N ATOM 127 CA LYS A 64 -1.879 0.978 0.222 1.00 0.00 C ATOM 128 C LYS A 64 -2.168 -0.480 -0.120 1.00 0.00 C ATOM 129 O LYS A 64 -3.030 -1.111 0.490 1.00 0.00 O ATOM 130 CB LYS A 64 -2.656 1.903 -0.714 1.00 0.00 C ATOM 131 CG LYS A 64 -2.365 1.665 -2.187 1.00 0.00 C ATOM 132 CD LYS A 64 -3.327 0.652 -2.788 1.00 0.00 C ATOM 133 CE LYS A 64 -3.772 1.065 -4.182 1.00 0.00 C ATOM 134 NZ LYS A 64 -5.128 1.681 -4.173 1.00 0.00 N ATOM 0 H LYS A 64 -0.218 2.013 -0.517 1.00 0.00 H new ATOM 0 HA LYS A 64 -2.199 1.156 1.249 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -3.723 1.771 -0.537 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -2.418 2.938 -0.468 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -2.440 2.607 -2.731 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -1.341 1.310 -2.304 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -2.847 -0.325 -2.833 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -4.199 0.549 -2.142 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -3.055 1.773 -4.597 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -3.774 0.193 -4.836 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -5.394 1.948 -5.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -5.817 0.997 -3.801 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -5.120 2.528 -3.570 1.00 0.00 H new ATOM 148 N MET A 65 -1.437 -1.011 -1.095 1.00 0.00 N ATOM 149 CA MET A 65 -1.613 -2.397 -1.511 1.00 0.00 C ATOM 150 C MET A 65 -1.313 -3.339 -0.353 1.00 0.00 C ATOM 151 O MET A 65 -2.111 -4.219 -0.032 1.00 0.00 O ATOM 152 CB MET A 65 -0.705 -2.715 -2.698 1.00 0.00 C ATOM 153 CG MET A 65 -0.819 -4.150 -3.186 1.00 0.00 C ATOM 154 SD MET A 65 0.366 -5.251 -2.389 1.00 0.00 S ATOM 155 CE MET A 65 -0.725 -6.252 -1.382 1.00 0.00 C ATOM 0 H MET A 65 -0.718 -0.503 -1.611 1.00 0.00 H new ATOM 0 HA MET A 65 -2.650 -2.538 -1.817 1.00 0.00 H new ATOM 0 HB2 MET A 65 -0.946 -2.041 -3.520 1.00 0.00 H new ATOM 0 HB3 MET A 65 0.329 -2.517 -2.416 1.00 0.00 H new ATOM 0 HG2 MET A 65 -1.829 -4.514 -3.000 1.00 0.00 H new ATOM 0 HG3 MET A 65 -0.665 -4.176 -4.265 1.00 0.00 H new ATOM 0 HE1 MET A 65 -0.514 -6.073 -0.328 1.00 0.00 H new ATOM 0 HE2 MET A 65 -1.761 -5.988 -1.595 1.00 0.00 H new ATOM 0 HE3 MET A 65 -0.565 -7.306 -1.610 1.00 0.00 H new ATOM 165 N VAL A 66 -0.162 -3.138 0.282 1.00 0.00 N ATOM 166 CA VAL A 66 0.232 -3.961 1.419 1.00 0.00 C ATOM 167 C VAL A 66 -0.805 -3.844 2.527 1.00 0.00 C ATOM 168 O VAL A 66 -1.063 -4.796 3.262 1.00 0.00 O ATOM 169 CB VAL A 66 1.610 -3.551 1.982 1.00 0.00 C ATOM 170 CG1 VAL A 66 2.216 -4.689 2.788 1.00 0.00 C ATOM 171 CG2 VAL A 66 2.549 -3.124 0.864 1.00 0.00 C ATOM 0 H VAL A 66 0.511 -2.415 0.029 1.00 0.00 H new ATOM 0 HA VAL A 66 0.299 -4.990 1.064 1.00 0.00 H new ATOM 0 HB VAL A 66 1.466 -2.698 2.645 1.00 0.00 H new ATOM 0 HG11 VAL A 66 3.187 -4.382 3.177 1.00 0.00 H new ATOM 0 HG12 VAL A 66 1.555 -4.939 3.618 1.00 0.00 H new ATOM 0 HG13 VAL A 66 2.341 -5.562 2.148 1.00 0.00 H new ATOM 0 HG21 VAL A 66 3.513 -2.840 1.287 1.00 0.00 H new ATOM 0 HG22 VAL A 66 2.687 -3.952 0.169 1.00 0.00 H new ATOM 0 HG23 VAL A 66 2.121 -2.273 0.334 1.00 0.00 H new ATOM 181 N GLU A 67 -1.401 -2.660 2.627 1.00 0.00 N ATOM 182 CA GLU A 67 -2.422 -2.393 3.627 1.00 0.00 C ATOM 183 C GLU A 67 -3.770 -2.956 3.184 1.00 0.00 C ATOM 184 O GLU A 67 -4.622 -3.276 4.013 1.00 0.00 O ATOM 185 CB GLU A 67 -2.534 -0.886 3.867 1.00 0.00 C ATOM 186 CG GLU A 67 -3.641 -0.499 4.834 1.00 0.00 C ATOM 187 CD GLU A 67 -3.776 1.003 4.994 1.00 0.00 C ATOM 188 OE1 GLU A 67 -3.809 1.709 3.965 1.00 0.00 O ATOM 189 OE2 GLU A 67 -3.847 1.473 6.149 1.00 0.00 O ATOM 0 H GLU A 67 -1.190 -1.867 2.022 1.00 0.00 H new ATOM 0 HA GLU A 67 -2.134 -2.883 4.557 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -1.583 -0.517 4.252 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -2.707 -0.388 2.913 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -4.587 -0.910 4.481 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -3.442 -0.948 5.807 1.00 0.00 H new ATOM 196 N ASN A 68 -3.957 -3.074 1.870 1.00 0.00 N ATOM 197 CA ASN A 68 -5.202 -3.599 1.321 1.00 0.00 C ATOM 198 C ASN A 68 -5.484 -5.002 1.852 1.00 0.00 C ATOM 199 O ASN A 68 -6.640 -5.403 1.988 1.00 0.00 O ATOM 200 CB ASN A 68 -5.139 -3.620 -0.208 1.00 0.00 C ATOM 201 CG ASN A 68 -6.376 -3.019 -0.846 1.00 0.00 C ATOM 202 OD1 ASN A 68 -7.343 -3.722 -1.136 1.00 0.00 O ATOM 203 ND2 ASN A 68 -6.350 -1.709 -1.067 1.00 0.00 N ATOM 0 H ASN A 68 -3.263 -2.813 1.169 1.00 0.00 H new ATOM 0 HA ASN A 68 -6.014 -2.944 1.635 1.00 0.00 H new ATOM 0 HB2 ASN A 68 -4.259 -3.070 -0.540 1.00 0.00 H new ATOM 0 HB3 ASN A 68 -5.020 -4.648 -0.550 1.00 0.00 H new ATOM 0 HD21 ASN A 68 -7.154 -1.248 -1.493 1.00 0.00 H new ATOM 0 HD22 ASN A 68 -5.526 -1.165 -0.810 1.00 0.00 H new ATOM 210 N ALA A 69 -4.422 -5.742 2.151 1.00 0.00 N ATOM 211 CA ALA A 69 -4.556 -7.098 2.667 1.00 0.00 C ATOM 212 C ALA A 69 -3.353 -7.482 3.521 1.00 0.00 C ATOM 213 O ALA A 69 -2.875 -8.615 3.464 1.00 0.00 O ATOM 214 CB ALA A 69 -4.730 -8.084 1.521 1.00 0.00 C ATOM 0 H ALA A 69 -3.458 -5.425 2.045 1.00 0.00 H new ATOM 0 HA ALA A 69 -5.443 -7.134 3.300 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -4.829 -9.093 1.921 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -5.626 -7.829 0.954 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -3.860 -8.037 0.866 1.00 0.00 H new