USER MOD reduce.3.24.130724 H: found=0, std=0, add=67, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 68 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 Set 1.1: A 4 ASN : amide:sc=-0.00233 K(o=-0.0023,f=-1.3) USER MOD Set 1.2: A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 2 THR OG1 : rot 17:sc= 0.368 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 25 N THR A 2 -5.823 2.584 -1.200 1.00 0.00 N ATOM 26 CA THR A 2 -4.707 3.502 -0.911 1.00 0.00 C ATOM 27 C THR A 2 -3.393 2.831 -1.304 1.00 0.00 C ATOM 28 O THR A 2 -3.135 1.720 -0.843 1.00 0.00 O ATOM 29 CB THR A 2 -4.673 3.884 0.583 1.00 0.00 C ATOM 30 OG1 THR A 2 -5.972 4.026 1.111 1.00 0.00 O ATOM 31 CG2 THR A 2 -3.961 5.218 0.803 1.00 0.00 C ATOM 0 HA THR A 2 -4.848 4.416 -1.489 1.00 0.00 H new ATOM 0 HB THR A 2 -4.141 3.075 1.084 1.00 0.00 H new ATOM 0 HG1 THR A 2 -6.617 3.593 0.514 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.955 5.456 1.867 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.935 5.147 0.442 1.00 0.00 H new ATOM 0 HG23 THR A 2 -4.484 6.004 0.258 1.00 0.00 H new ATOM 39 N TRP A 3 -2.595 3.450 -2.182 1.00 0.00 N ATOM 40 CA TRP A 3 -1.297 2.916 -2.609 1.00 0.00 C ATOM 41 C TRP A 3 -0.241 3.113 -1.516 1.00 0.00 C ATOM 42 O TRP A 3 -0.217 4.157 -0.864 1.00 0.00 O ATOM 43 CB TRP A 3 -0.850 3.618 -3.900 1.00 0.00 C ATOM 44 CG TRP A 3 0.481 3.186 -4.442 1.00 0.00 C ATOM 45 CD1 TRP A 3 1.586 3.960 -4.510 1.00 0.00 C ATOM 46 CD2 TRP A 3 0.863 1.901 -5.021 1.00 0.00 C ATOM 47 NE1 TRP A 3 2.628 3.241 -5.065 1.00 0.00 N ATOM 48 CE2 TRP A 3 2.231 1.969 -5.417 1.00 0.00 C ATOM 49 CE3 TRP A 3 0.185 0.692 -5.271 1.00 0.00 C ATOM 50 CZ2 TRP A 3 2.889 0.897 -6.039 1.00 0.00 C ATOM 51 CZ3 TRP A 3 0.826 -0.387 -5.908 1.00 0.00 C ATOM 52 CH2 TRP A 3 2.175 -0.286 -6.293 1.00 0.00 C ATOM 0 H TRP A 3 -2.833 4.341 -2.619 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.404 1.847 -2.793 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.607 3.449 -4.666 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.817 4.692 -3.716 1.00 0.00 H new ATOM 0 HD1 TRP A 3 1.646 4.987 -4.180 1.00 0.00 H new ATOM 0 HE1 TRP A 3 3.571 3.606 -5.197 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -0.847 0.591 -4.968 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 3.929 0.980 -6.318 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 0.279 -1.298 -6.102 1.00 0.00 H new ATOM 0 HH2 TRP A 3 2.661 -1.117 -6.783 1.00 0.00 H new ATOM 63 N ASN A 4 0.666 2.142 -1.362 1.00 0.00 N ATOM 64 CA ASN A 4 1.808 2.234 -0.459 1.00 0.00 C ATOM 65 C ASN A 4 3.139 2.146 -1.232 1.00 0.00 C ATOM 66 O ASN A 4 3.630 1.035 -1.460 1.00 0.00 O ATOM 67 CB ASN A 4 1.691 1.165 0.638 1.00 0.00 C ATOM 68 CG ASN A 4 2.790 1.329 1.680 1.00 0.00 C ATOM 69 OD1 ASN A 4 3.410 2.375 1.812 1.00 0.00 O ATOM 70 ND2 ASN A 4 3.084 0.297 2.439 1.00 0.00 N ATOM 0 H ASN A 4 0.623 1.259 -1.871 1.00 0.00 H new ATOM 0 HA ASN A 4 1.803 3.210 0.027 1.00 0.00 H new ATOM 0 HB2 ASN A 4 0.715 1.238 1.119 1.00 0.00 H new ATOM 0 HB3 ASN A 4 1.753 0.173 0.192 1.00 0.00 H new ATOM 0 HD21 ASN A 4 3.826 0.371 3.135 1.00 0.00 H new ATOM 0 HD22 ASN A 4 2.570 -0.577 2.333 1.00 0.00 H new ATOM 77 N PRO A 5 3.752 3.288 -1.616 1.00 0.00 N ATOM 78 CA PRO A 5 5.052 3.320 -2.292 1.00 0.00 C ATOM 79 C PRO A 5 6.177 2.589 -1.547 1.00 0.00 C ATOM 80 O PRO A 5 7.111 2.116 -2.188 1.00 0.00 O ATOM 81 CB PRO A 5 5.412 4.804 -2.449 1.00 0.00 C ATOM 82 CG PRO A 5 4.080 5.538 -2.343 1.00 0.00 C ATOM 83 CD PRO A 5 3.249 4.642 -1.427 1.00 0.00 C ATOM 0 HA PRO A 5 4.961 2.793 -3.242 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.105 5.128 -1.673 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.895 4.995 -3.407 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.204 6.536 -1.923 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.610 5.659 -3.319 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.347 4.952 -0.387 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.190 4.703 -1.679 1.00 0.00 H new ATOM 91 N ALA A 6 6.095 2.482 -0.212 1.00 0.00 N ATOM 92 CA ALA A 6 7.113 1.827 0.608 1.00 0.00 C ATOM 93 C ALA A 6 7.182 0.304 0.396 1.00 0.00 C ATOM 94 O ALA A 6 8.252 -0.278 0.561 1.00 0.00 O ATOM 95 CB ALA A 6 6.835 2.149 2.079 1.00 0.00 C ATOM 0 H ALA A 6 5.313 2.852 0.328 1.00 0.00 H new ATOM 0 HA ALA A 6 8.085 2.214 0.302 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.586 1.667 2.705 1.00 0.00 H new ATOM 0 HB2 ALA A 6 6.875 3.228 2.229 1.00 0.00 H new ATOM 0 HB3 ALA A 6 5.846 1.781 2.351 1.00 0.00 H new ATOM 101 N THR A 7 6.063 -0.339 0.027 1.00 0.00 N ATOM 102 CA THR A 7 5.997 -1.787 -0.242 1.00 0.00 C ATOM 103 C THR A 7 5.671 -2.125 -1.695 1.00 0.00 C ATOM 104 O THR A 7 6.055 -3.197 -2.155 1.00 0.00 O ATOM 105 CB THR A 7 4.967 -2.494 0.652 1.00 0.00 C ATOM 106 OG1 THR A 7 3.682 -1.924 0.511 1.00 0.00 O ATOM 107 CG2 THR A 7 5.332 -2.469 2.134 1.00 0.00 C ATOM 0 H THR A 7 5.168 0.135 -0.095 1.00 0.00 H new ATOM 0 HA THR A 7 7.001 -2.147 -0.018 1.00 0.00 H new ATOM 0 HB THR A 7 4.967 -3.530 0.312 1.00 0.00 H new ATOM 0 HG1 THR A 7 3.049 -2.396 1.091 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.562 -2.986 2.707 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.290 -2.968 2.281 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.405 -1.436 2.473 1.00 0.00 H new ATOM 115 N GLY A 8 4.970 -1.245 -2.419 1.00 0.00 N ATOM 116 CA GLY A 8 4.577 -1.469 -3.808 1.00 0.00 C ATOM 117 C GLY A 8 3.264 -2.242 -3.961 1.00 0.00 C ATOM 118 O GLY A 8 3.143 -3.055 -4.875 1.00 0.00 O ATOM 0 H GLY A 8 4.658 -0.347 -2.049 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.481 -0.506 -4.309 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.371 -2.015 -4.317 1.00 0.00 H new ATOM 122 N LYS A 9 2.277 -1.995 -3.086 1.00 0.00 N ATOM 123 CA LYS A 9 0.922 -2.561 -3.194 1.00 0.00 C ATOM 124 C LYS A 9 -0.169 -1.550 -2.830 1.00 0.00 C ATOM 125 O LYS A 9 0.093 -0.514 -2.217 1.00 0.00 O ATOM 126 CB LYS A 9 0.798 -3.854 -2.361 1.00 0.00 C ATOM 127 CG LYS A 9 1.159 -3.667 -0.876 1.00 0.00 C ATOM 128 CD LYS A 9 0.555 -4.744 0.038 1.00 0.00 C ATOM 129 CE LYS A 9 -0.962 -4.549 0.193 1.00 0.00 C ATOM 130 NZ LYS A 9 -1.383 -4.459 1.610 1.00 0.00 N ATOM 0 H LYS A 9 2.398 -1.390 -2.274 1.00 0.00 H new ATOM 0 HA LYS A 9 0.765 -2.816 -4.242 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.224 -4.227 -2.434 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.447 -4.617 -2.791 1.00 0.00 H new ATOM 0 HG2 LYS A 9 2.244 -3.677 -0.769 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.815 -2.687 -0.547 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.758 -5.732 -0.375 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.032 -4.704 1.017 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -1.263 -3.641 -0.330 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.482 -5.379 -0.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -2.414 -4.328 1.658 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -1.122 -5.335 2.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.910 -3.651 2.062 1.00 0.00 H new ATOM 144 N TRP A 10 -1.412 -1.899 -3.174 1.00 0.00 N ATOM 145 CA TRP A 10 -2.622 -1.212 -2.732 1.00 0.00 C ATOM 146 C TRP A 10 -3.158 -1.837 -1.437 1.00 0.00 C ATOM 147 O TRP A 10 -3.224 -3.058 -1.299 1.00 0.00 O ATOM 148 CB TRP A 10 -3.688 -1.282 -3.834 1.00 0.00 C ATOM 149 CG TRP A 10 -3.420 -0.432 -5.038 1.00 0.00 C ATOM 150 CD1 TRP A 10 -2.821 -0.828 -6.185 1.00 0.00 C ATOM 151 CD2 TRP A 10 -3.734 0.981 -5.223 1.00 0.00 C ATOM 152 NE1 TRP A 10 -2.708 0.252 -7.043 1.00 0.00 N ATOM 153 CE2 TRP A 10 -3.251 1.396 -6.497 1.00 0.00 C ATOM 154 CE3 TRP A 10 -4.376 1.953 -4.431 1.00 0.00 C ATOM 155 CZ2 TRP A 10 -3.374 2.719 -6.950 1.00 0.00 C ATOM 156 CZ3 TRP A 10 -4.527 3.280 -4.879 1.00 0.00 C ATOM 157 CH2 TRP A 10 -4.019 3.665 -6.134 1.00 0.00 C ATOM 0 H TRP A 10 -1.606 -2.691 -3.786 1.00 0.00 H new ATOM 0 HA TRP A 10 -2.379 -0.168 -2.532 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -3.787 -2.319 -4.156 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -4.647 -0.988 -3.408 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -2.483 -1.832 -6.398 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.276 0.207 -7.966 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -4.760 1.675 -3.461 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -2.978 3.006 -7.913 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.034 4.004 -4.258 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.125 4.686 -6.470 1.00 0.00 H new