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= 0.0215 X(o=0.024,f=0.23) USER MOD Set 1.2: A 7 THR OG1 : rot 180:sc= 0.00282 USER MOD Single : A 2 THR OG1 : rot 21:sc= 0.216 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 25 N THR A 2 -5.783 2.636 -1.000 1.00 0.00 N ATOM 26 CA THR A 2 -4.658 3.581 -1.004 1.00 0.00 C ATOM 27 C THR A 2 -3.376 2.848 -1.407 1.00 0.00 C ATOM 28 O THR A 2 -3.110 1.746 -0.918 1.00 0.00 O ATOM 29 CB THR A 2 -4.488 4.207 0.390 1.00 0.00 C ATOM 30 OG1 THR A 2 -5.727 4.698 0.853 1.00 0.00 O ATOM 31 CG2 THR A 2 -3.511 5.385 0.379 1.00 0.00 C ATOM 0 HA THR A 2 -4.861 4.376 -1.722 1.00 0.00 H new ATOM 0 HB THR A 2 -4.100 3.421 1.038 1.00 0.00 H new ATOM 0 HG1 THR A 2 -6.456 4.250 0.374 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.423 5.794 1.385 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.533 5.043 0.040 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.880 6.157 -0.296 1.00 0.00 H new ATOM 39 N TRP A 3 -2.588 3.431 -2.317 1.00 0.00 N ATOM 40 CA TRP A 3 -1.295 2.879 -2.723 1.00 0.00 C ATOM 41 C TRP A 3 -0.247 3.108 -1.630 1.00 0.00 C ATOM 42 O TRP A 3 -0.197 4.187 -1.040 1.00 0.00 O ATOM 43 CB TRP A 3 -0.842 3.531 -4.034 1.00 0.00 C ATOM 44 CG TRP A 3 0.472 3.029 -4.553 1.00 0.00 C ATOM 45 CD1 TRP A 3 1.637 3.714 -4.539 1.00 0.00 C ATOM 46 CD2 TRP A 3 0.776 1.739 -5.163 1.00 0.00 C ATOM 47 NE1 TRP A 3 2.639 2.937 -5.089 1.00 0.00 N ATOM 48 CE2 TRP A 3 2.159 1.714 -5.507 1.00 0.00 C ATOM 49 CE3 TRP A 3 0.016 0.593 -5.474 1.00 0.00 C ATOM 50 CZ2 TRP A 3 2.755 0.614 -6.143 1.00 0.00 C ATOM 51 CZ3 TRP A 3 0.598 -0.515 -6.118 1.00 0.00 C ATOM 52 CH2 TRP A 3 1.963 -0.505 -6.455 1.00 0.00 C ATOM 0 H TRP A 3 -2.831 4.300 -2.792 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.404 1.805 -2.876 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.607 3.363 -4.792 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.772 4.608 -3.885 1.00 0.00 H new ATOM 0 HD1 TRP A 3 1.765 4.716 -4.156 1.00 0.00 H new ATOM 0 HE1 TRP A 3 3.612 3.231 -5.175 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -1.032 0.565 -5.213 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 3.807 0.627 -6.389 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -0.007 -1.378 -6.355 1.00 0.00 H new ATOM 0 HH2 TRP A 3 2.403 -1.356 -6.953 1.00 0.00 H new ATOM 63 N ASN A 4 0.625 2.120 -1.406 1.00 0.00 N ATOM 64 CA ASN A 4 1.744 2.218 -0.476 1.00 0.00 C ATOM 65 C ASN A 4 3.090 2.145 -1.222 1.00 0.00 C ATOM 66 O ASN A 4 3.586 1.037 -1.458 1.00 0.00 O ATOM 67 CB ASN A 4 1.609 1.135 0.604 1.00 0.00 C ATOM 68 CG ASN A 4 2.693 1.280 1.663 1.00 0.00 C ATOM 69 OD1 ASN A 4 3.223 2.354 1.905 1.00 0.00 O ATOM 70 ND2 ASN A 4 3.085 0.201 2.303 1.00 0.00 N ATOM 0 H ASN A 4 0.568 1.216 -1.876 1.00 0.00 H new ATOM 0 HA ASN A 4 1.722 3.189 0.019 1.00 0.00 H new ATOM 0 HB2 ASN A 4 0.627 1.204 1.072 1.00 0.00 H new ATOM 0 HB3 ASN A 4 1.674 0.149 0.145 1.00 0.00 H new ATOM 0 HD21 ASN A 4 3.829 0.262 2.998 1.00 0.00 H new ATOM 0 HD22 ASN A 4 2.645 -0.698 2.104 1.00 0.00 H new ATOM 77 N PRO A 5 3.713 3.291 -1.576 1.00 0.00 N ATOM 78 CA PRO A 5 5.021 3.331 -2.233 1.00 0.00 C ATOM 79 C PRO A 5 6.128 2.572 -1.489 1.00 0.00 C ATOM 80 O PRO A 5 7.058 2.089 -2.128 1.00 0.00 O ATOM 81 CB PRO A 5 5.392 4.815 -2.354 1.00 0.00 C ATOM 82 CG PRO A 5 4.059 5.550 -2.261 1.00 0.00 C ATOM 83 CD PRO A 5 3.217 4.645 -1.366 1.00 0.00 C ATOM 0 HA PRO A 5 4.942 2.829 -3.197 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.070 5.121 -1.558 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.895 5.023 -3.298 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.178 6.544 -1.829 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.603 5.681 -3.242 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.311 4.936 -0.320 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.160 4.717 -1.624 1.00 0.00 H new ATOM 91 N ALA A 6 6.029 2.448 -0.157 1.00 0.00 N ATOM 92 CA ALA A 6 7.021 1.759 0.666 1.00 0.00 C ATOM 93 C ALA A 6 7.064 0.237 0.432 1.00 0.00 C ATOM 94 O ALA A 6 8.127 -0.361 0.580 1.00 0.00 O ATOM 95 CB ALA A 6 6.731 2.070 2.138 1.00 0.00 C ATOM 0 H ALA A 6 5.249 2.828 0.379 1.00 0.00 H new ATOM 0 HA ALA A 6 8.006 2.127 0.378 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.462 1.563 2.768 1.00 0.00 H new ATOM 0 HB2 ALA A 6 6.794 3.146 2.302 1.00 0.00 H new ATOM 0 HB3 ALA A 6 5.730 1.722 2.393 1.00 0.00 H new ATOM 101 N THR A 7 5.933 -0.389 0.062 1.00 0.00 N ATOM 102 CA THR A 7 5.848 -1.836 -0.216 1.00 0.00 C ATOM 103 C THR A 7 5.533 -2.166 -1.674 1.00 0.00 C ATOM 104 O THR A 7 5.859 -3.263 -2.119 1.00 0.00 O ATOM 105 CB THR A 7 4.808 -2.542 0.674 1.00 0.00 C ATOM 106 OG1 THR A 7 3.516 -1.985 0.520 1.00 0.00 O ATOM 107 CG2 THR A 7 5.176 -2.504 2.156 1.00 0.00 C ATOM 0 H THR A 7 5.044 0.098 -0.054 1.00 0.00 H new ATOM 0 HA THR A 7 6.847 -2.207 0.012 1.00 0.00 H new ATOM 0 HB THR A 7 4.804 -3.579 0.339 1.00 0.00 H new ATOM 0 HG1 THR A 7 2.884 -2.460 1.099 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.408 -3.016 2.735 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.135 -3.001 2.306 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.249 -1.468 2.486 1.00 0.00 H new ATOM 115 N GLY A 8 4.894 -1.256 -2.418 1.00 0.00 N ATOM 116 CA GLY A 8 4.534 -1.466 -3.819 1.00 0.00 C ATOM 117 C GLY A 8 3.238 -2.261 -4.014 1.00 0.00 C ATOM 118 O GLY A 8 3.156 -3.076 -4.931 1.00 0.00 O ATOM 0 H GLY A 8 4.611 -0.345 -2.058 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.431 -0.497 -4.307 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.349 -1.990 -4.319 1.00 0.00 H new ATOM 122 N LYS A 9 2.224 -2.029 -3.166 1.00 0.00 N ATOM 123 CA LYS A 9 0.863 -2.567 -3.326 1.00 0.00 C ATOM 124 C LYS A 9 -0.197 -1.532 -2.937 1.00 0.00 C ATOM 125 O LYS A 9 0.096 -0.521 -2.295 1.00 0.00 O ATOM 126 CB LYS A 9 0.681 -3.867 -2.511 1.00 0.00 C ATOM 127 CG LYS A 9 1.203 -5.117 -3.240 1.00 0.00 C ATOM 128 CD LYS A 9 0.761 -6.392 -2.502 1.00 0.00 C ATOM 129 CE LYS A 9 1.500 -7.646 -2.989 1.00 0.00 C ATOM 130 NZ LYS A 9 1.038 -8.101 -4.322 1.00 0.00 N ATOM 0 H LYS A 9 2.329 -1.450 -2.333 1.00 0.00 H new ATOM 0 HA LYS A 9 0.727 -2.804 -4.381 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.201 -3.767 -1.558 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.377 -4.001 -2.285 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.827 -5.133 -4.263 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.291 -5.083 -3.300 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.933 -6.266 -1.433 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.311 -6.532 -2.638 1.00 0.00 H new ATOM 0 HE2 LYS A 9 2.569 -7.439 -3.031 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.359 -8.450 -2.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 1.569 -8.950 -4.602 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.023 -8.326 -4.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 1.197 -7.347 -5.020 1.00 0.00 H new ATOM 144 N TRP A 10 -1.443 -1.824 -3.315 1.00 0.00 N ATOM 145 CA TRP A 10 -2.642 -1.189 -2.777 1.00 0.00 C ATOM 146 C TRP A 10 -2.995 -1.794 -1.409 1.00 0.00 C ATOM 147 O TRP A 10 -2.758 -2.975 -1.164 1.00 0.00 O ATOM 148 CB TRP A 10 -3.789 -1.355 -3.788 1.00 0.00 C ATOM 149 CG TRP A 10 -3.638 -0.508 -5.020 1.00 0.00 C ATOM 150 CD1 TRP A 10 -3.107 -0.896 -6.203 1.00 0.00 C ATOM 151 CD2 TRP A 10 -3.978 0.901 -5.183 1.00 0.00 C ATOM 152 NE1 TRP A 10 -3.059 0.186 -7.066 1.00 0.00 N ATOM 153 CE2 TRP A 10 -3.571 1.325 -6.481 1.00 0.00 C ATOM 154 CE3 TRP A 10 -4.575 1.868 -4.351 1.00 0.00 C ATOM 155 CZ2 TRP A 10 -3.719 2.651 -6.918 1.00 0.00 C ATOM 156 CZ3 TRP A 10 -4.758 3.195 -4.784 1.00 0.00 C ATOM 157 CH2 TRP A 10 -4.319 3.591 -6.060 1.00 0.00 C ATOM 0 H TRP A 10 -1.649 -2.528 -4.023 1.00 0.00 H new ATOM 0 HA TRP A 10 -2.467 -0.124 -2.623 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -3.852 -2.402 -4.084 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -4.731 -1.105 -3.299 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -2.772 -1.896 -6.438 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.691 0.146 -8.016 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -4.899 1.586 -3.360 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.377 2.945 -7.899 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.237 3.912 -4.134 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.442 4.615 -6.381 1.00 0.00 H new