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= 1.09 X(o=2,f=1.9) USER MOD Set 1.2: A 7 THR OG1 : rot -172:sc= 0.948 USER MOD Single : A 2 THR OG1 : rot 22:sc= 0.42 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 25 N THR A 2 -5.771 2.741 -1.193 1.00 0.00 N ATOM 26 CA THR A 2 -4.636 3.551 -0.733 1.00 0.00 C ATOM 27 C THR A 2 -3.328 2.874 -1.151 1.00 0.00 C ATOM 28 O THR A 2 -2.987 1.807 -0.637 1.00 0.00 O ATOM 29 CB THR A 2 -4.678 3.755 0.798 1.00 0.00 C ATOM 30 OG1 THR A 2 -5.997 3.799 1.284 1.00 0.00 O ATOM 31 CG2 THR A 2 -4.025 5.073 1.205 1.00 0.00 C ATOM 0 HA THR A 2 -4.698 4.536 -1.195 1.00 0.00 H new ATOM 0 HB THR A 2 -4.140 2.906 1.220 1.00 0.00 H new ATOM 0 HG1 THR A 2 -6.595 3.356 0.647 1.00 0.00 H new ATOM 0 HG21 THR A 2 -4.073 5.183 2.288 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.983 5.077 0.885 1.00 0.00 H new ATOM 0 HG23 THR A 2 -4.552 5.902 0.732 1.00 0.00 H new ATOM 39 N TRP A 3 -2.625 3.433 -2.140 1.00 0.00 N ATOM 40 CA TRP A 3 -1.343 2.894 -2.607 1.00 0.00 C ATOM 41 C TRP A 3 -0.256 3.057 -1.539 1.00 0.00 C ATOM 42 O TRP A 3 -0.122 4.134 -0.960 1.00 0.00 O ATOM 43 CB TRP A 3 -0.919 3.605 -3.897 1.00 0.00 C ATOM 44 CG TRP A 3 0.403 3.159 -4.444 1.00 0.00 C ATOM 45 CD1 TRP A 3 1.535 3.898 -4.465 1.00 0.00 C ATOM 46 CD2 TRP A 3 0.753 1.874 -5.042 1.00 0.00 C ATOM 47 NE1 TRP A 3 2.554 3.166 -5.045 1.00 0.00 N ATOM 48 CE2 TRP A 3 2.123 1.915 -5.432 1.00 0.00 C ATOM 49 CE3 TRP A 3 0.049 0.680 -5.303 1.00 0.00 C ATOM 50 CZ2 TRP A 3 2.755 0.840 -6.074 1.00 0.00 C ATOM 51 CZ3 TRP A 3 0.670 -0.408 -5.944 1.00 0.00 C ATOM 52 CH2 TRP A 3 2.017 -0.326 -6.338 1.00 0.00 C ATOM 0 H TRP A 3 -2.927 4.270 -2.639 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.470 1.830 -2.804 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.685 3.443 -4.655 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.877 4.678 -3.709 1.00 0.00 H new ATOM 0 HD1 TRP A 3 1.629 4.905 -4.087 1.00 0.00 H new ATOM 0 HE1 TRP A 3 3.506 3.509 -5.171 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -0.986 0.599 -5.005 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 3.794 0.908 -6.361 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 0.109 -1.311 -6.134 1.00 0.00 H new ATOM 0 HH2 TRP A 3 2.484 -1.159 -6.843 1.00 0.00 H new ATOM 63 N ASN A 4 0.545 2.009 -1.317 1.00 0.00 N ATOM 64 CA ASN A 4 1.664 2.026 -0.384 1.00 0.00 C ATOM 65 C ASN A 4 3.008 1.998 -1.142 1.00 0.00 C ATOM 66 O ASN A 4 3.519 0.910 -1.432 1.00 0.00 O ATOM 67 CB ASN A 4 1.521 0.870 0.618 1.00 0.00 C ATOM 68 CG ASN A 4 2.526 1.034 1.749 1.00 0.00 C ATOM 69 OD1 ASN A 4 2.612 2.074 2.380 1.00 0.00 O ATOM 70 ND2 ASN A 4 3.353 0.050 2.022 1.00 0.00 N ATOM 0 H ASN A 4 0.427 1.113 -1.791 1.00 0.00 H new ATOM 0 HA ASN A 4 1.652 2.955 0.186 1.00 0.00 H new ATOM 0 HB2 ASN A 4 0.508 0.850 1.021 1.00 0.00 H new ATOM 0 HB3 ASN A 4 1.682 -0.082 0.113 1.00 0.00 H new ATOM 0 HD21 ASN A 4 4.055 0.162 2.753 1.00 0.00 H new ATOM 0 HD22 ASN A 4 3.293 -0.826 1.502 1.00 0.00 H new ATOM 77 N PRO A 5 3.615 3.163 -1.456 1.00 0.00 N ATOM 78 CA PRO A 5 4.856 3.232 -2.233 1.00 0.00 C ATOM 79 C PRO A 5 6.067 2.626 -1.508 1.00 0.00 C ATOM 80 O PRO A 5 7.033 2.250 -2.164 1.00 0.00 O ATOM 81 CB PRO A 5 5.063 4.720 -2.544 1.00 0.00 C ATOM 82 CG PRO A 5 4.351 5.428 -1.394 1.00 0.00 C ATOM 83 CD PRO A 5 3.168 4.506 -1.106 1.00 0.00 C ATOM 0 HA PRO A 5 4.769 2.633 -3.139 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.121 4.979 -2.581 1.00 0.00 H new ATOM 0 HB3 PRO A 5 4.635 4.992 -3.509 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.999 5.538 -0.524 1.00 0.00 H new ATOM 0 HG3 PRO A 5 4.024 6.429 -1.676 1.00 0.00 H new ATOM 0 HD2 PRO A 5 2.877 4.560 -0.057 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.296 4.793 -1.694 1.00 0.00 H new ATOM 91 N ALA A 6 6.004 2.478 -0.177 1.00 0.00 N ATOM 92 CA ALA A 6 7.028 1.814 0.627 1.00 0.00 C ATOM 93 C ALA A 6 7.177 0.312 0.318 1.00 0.00 C ATOM 94 O ALA A 6 8.287 -0.209 0.405 1.00 0.00 O ATOM 95 CB ALA A 6 6.688 2.033 2.106 1.00 0.00 C ATOM 0 H ALA A 6 5.222 2.825 0.378 1.00 0.00 H new ATOM 0 HA ALA A 6 7.993 2.255 0.377 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.439 1.546 2.728 1.00 0.00 H new ATOM 0 HB2 ALA A 6 6.675 3.101 2.322 1.00 0.00 H new ATOM 0 HB3 ALA A 6 5.708 1.608 2.321 1.00 0.00 H new ATOM 101 N THR A 7 6.087 -0.383 -0.048 1.00 0.00 N ATOM 102 CA THR A 7 6.103 -1.821 -0.386 1.00 0.00 C ATOM 103 C THR A 7 5.704 -2.121 -1.832 1.00 0.00 C ATOM 104 O THR A 7 5.996 -3.211 -2.315 1.00 0.00 O ATOM 105 CB THR A 7 5.190 -2.645 0.538 1.00 0.00 C ATOM 106 OG1 THR A 7 3.850 -2.199 0.448 1.00 0.00 O ATOM 107 CG2 THR A 7 5.625 -2.606 2.003 1.00 0.00 C ATOM 0 H THR A 7 5.161 0.039 -0.119 1.00 0.00 H new ATOM 0 HA THR A 7 7.144 -2.112 -0.247 1.00 0.00 H new ATOM 0 HB THR A 7 5.271 -3.676 0.192 1.00 0.00 H new ATOM 0 HG1 THR A 7 3.309 -2.647 1.132 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.940 -3.206 2.602 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.634 -3.008 2.094 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.611 -1.576 2.359 1.00 0.00 H new ATOM 115 N GLY A 8 5.025 -1.195 -2.519 1.00 0.00 N ATOM 116 CA GLY A 8 4.582 -1.372 -3.900 1.00 0.00 C ATOM 117 C GLY A 8 3.291 -2.187 -4.034 1.00 0.00 C ATOM 118 O GLY A 8 3.172 -2.985 -4.963 1.00 0.00 O ATOM 0 H GLY A 8 4.766 -0.291 -2.123 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.431 -0.392 -4.352 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.373 -1.865 -4.465 1.00 0.00 H new ATOM 122 N LYS A 9 2.329 -2.008 -3.115 1.00 0.00 N ATOM 123 CA LYS A 9 1.015 -2.678 -3.137 1.00 0.00 C ATOM 124 C LYS A 9 -0.112 -1.684 -2.823 1.00 0.00 C ATOM 125 O LYS A 9 0.126 -0.613 -2.263 1.00 0.00 O ATOM 126 CB LYS A 9 1.009 -3.878 -2.161 1.00 0.00 C ATOM 127 CG LYS A 9 1.901 -5.041 -2.643 1.00 0.00 C ATOM 128 CD LYS A 9 2.093 -6.150 -1.593 1.00 0.00 C ATOM 129 CE LYS A 9 1.045 -7.272 -1.649 1.00 0.00 C ATOM 130 NZ LYS A 9 1.286 -8.198 -2.784 1.00 0.00 N ATOM 0 H LYS A 9 2.443 -1.381 -2.319 1.00 0.00 H new ATOM 0 HA LYS A 9 0.835 -3.063 -4.141 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.350 -3.546 -1.181 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.013 -4.236 -2.038 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.462 -5.475 -3.541 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.877 -4.646 -2.924 1.00 0.00 H new ATOM 0 HD2 LYS A 9 3.083 -6.588 -1.723 1.00 0.00 H new ATOM 0 HD3 LYS A 9 2.072 -5.700 -0.600 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.062 -7.832 -0.714 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.050 -6.836 -1.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.558 -8.940 -2.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 1.245 -7.669 -3.678 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 2.225 -8.634 -2.683 1.00 0.00 H new ATOM 144 N TRP A 10 -1.346 -2.052 -3.180 1.00 0.00 N ATOM 145 CA TRP A 10 -2.559 -1.326 -2.797 1.00 0.00 C ATOM 146 C TRP A 10 -3.081 -1.791 -1.431 1.00 0.00 C ATOM 147 O TRP A 10 -2.865 -2.930 -1.019 1.00 0.00 O ATOM 148 CB TRP A 10 -3.638 -1.506 -3.877 1.00 0.00 C ATOM 149 CG TRP A 10 -3.441 -0.671 -5.107 1.00 0.00 C ATOM 150 CD1 TRP A 10 -2.939 -1.094 -6.289 1.00 0.00 C ATOM 151 CD2 TRP A 10 -3.736 0.747 -5.286 1.00 0.00 C ATOM 152 NE1 TRP A 10 -2.886 -0.034 -7.176 1.00 0.00 N ATOM 153 CE2 TRP A 10 -3.381 1.123 -6.614 1.00 0.00 C ATOM 154 CE3 TRP A 10 -4.278 1.750 -4.458 1.00 0.00 C ATOM 155 CZ2 TRP A 10 -3.567 2.427 -7.099 1.00 0.00 C ATOM 156 CZ3 TRP A 10 -4.493 3.057 -4.937 1.00 0.00 C ATOM 157 CH2 TRP A 10 -4.133 3.397 -6.253 1.00 0.00 C ATOM 0 H TRP A 10 -1.532 -2.876 -3.752 1.00 0.00 H new ATOM 0 HA TRP A 10 -2.312 -0.268 -2.712 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -3.669 -2.556 -4.169 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -4.609 -1.267 -3.444 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -2.627 -2.105 -6.507 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.525 -0.100 -8.128 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -4.534 1.512 -3.436 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.279 2.682 -8.108 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -4.936 3.801 -4.291 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.291 4.403 -6.614 1.00 0.00 H new