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= 0.659 X(o=1.4,f=1.6) USER MOD Set 1.2: A 7 THR OG1 : rot 180:sc= 0.724 USER MOD Single : A 2 THR OG1 : rot 32:sc= 0.264 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 25 N THR A 2 -5.852 2.673 -1.000 1.00 0.00 N ATOM 26 CA THR A 2 -4.743 3.631 -0.945 1.00 0.00 C ATOM 27 C THR A 2 -3.466 2.927 -1.412 1.00 0.00 C ATOM 28 O THR A 2 -3.210 1.799 -1.002 1.00 0.00 O ATOM 29 CB THR A 2 -4.583 4.165 0.491 1.00 0.00 C ATOM 30 OG1 THR A 2 -5.834 4.530 1.040 1.00 0.00 O ATOM 31 CG2 THR A 2 -3.695 5.411 0.516 1.00 0.00 C ATOM 0 HA THR A 2 -4.944 4.480 -1.598 1.00 0.00 H new ATOM 0 HB THR A 2 -4.132 3.363 1.074 1.00 0.00 H new ATOM 0 HG1 THR A 2 -6.534 3.950 0.674 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.598 5.768 1.541 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.709 5.163 0.123 1.00 0.00 H new ATOM 0 HG23 THR A 2 -4.145 6.191 -0.099 1.00 0.00 H new ATOM 39 N TRP A 3 -2.678 3.534 -2.305 1.00 0.00 N ATOM 40 CA TRP A 3 -1.402 2.948 -2.731 1.00 0.00 C ATOM 41 C TRP A 3 -0.347 3.102 -1.627 1.00 0.00 C ATOM 42 O TRP A 3 -0.281 4.151 -0.987 1.00 0.00 O ATOM 43 CB TRP A 3 -0.933 3.617 -4.027 1.00 0.00 C ATOM 44 CG TRP A 3 0.383 3.124 -4.550 1.00 0.00 C ATOM 45 CD1 TRP A 3 1.533 3.833 -4.566 1.00 0.00 C ATOM 46 CD2 TRP A 3 0.706 1.830 -5.146 1.00 0.00 C ATOM 47 NE1 TRP A 3 2.545 3.071 -5.118 1.00 0.00 N ATOM 48 CE2 TRP A 3 2.084 1.834 -5.514 1.00 0.00 C ATOM 49 CE3 TRP A 3 -0.030 0.661 -5.431 1.00 0.00 C ATOM 50 CZ2 TRP A 3 2.695 0.744 -6.153 1.00 0.00 C ATOM 51 CZ3 TRP A 3 0.570 -0.439 -6.073 1.00 0.00 C ATOM 52 CH2 TRP A 3 1.926 -0.396 -6.441 1.00 0.00 C ATOM 0 H TRP A 3 -2.899 4.427 -2.746 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.543 1.883 -2.917 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.693 3.464 -4.794 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.861 4.692 -3.859 1.00 0.00 H new ATOM 0 HD1 TRP A 3 1.645 4.844 -4.202 1.00 0.00 H new ATOM 0 HE1 TRP A 3 3.510 3.384 -5.219 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -1.072 0.609 -5.152 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 3.741 0.781 -6.419 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -0.015 -1.322 -6.284 1.00 0.00 H new ATOM 0 HH2 TRP A 3 2.376 -1.239 -6.945 1.00 0.00 H new ATOM 63 N ASN A 4 0.510 2.089 -1.442 1.00 0.00 N ATOM 64 CA ASN A 4 1.624 2.122 -0.498 1.00 0.00 C ATOM 65 C ASN A 4 2.977 2.056 -1.233 1.00 0.00 C ATOM 66 O ASN A 4 3.483 0.952 -1.473 1.00 0.00 O ATOM 67 CB ASN A 4 1.465 0.999 0.538 1.00 0.00 C ATOM 68 CG ASN A 4 2.546 1.100 1.604 1.00 0.00 C ATOM 69 OD1 ASN A 4 2.820 2.162 2.139 1.00 0.00 O ATOM 70 ND2 ASN A 4 3.238 0.029 1.923 1.00 0.00 N ATOM 0 H ASN A 4 0.443 1.210 -1.956 1.00 0.00 H new ATOM 0 HA ASN A 4 1.610 3.072 0.037 1.00 0.00 H new ATOM 0 HB2 ASN A 4 0.481 1.062 1.003 1.00 0.00 H new ATOM 0 HB3 ASN A 4 1.523 0.029 0.044 1.00 0.00 H new ATOM 0 HD21 ASN A 4 3.991 0.094 2.608 1.00 0.00 H new ATOM 0 HD22 ASN A 4 3.022 -0.867 1.485 1.00 0.00 H new ATOM 77 N PRO A 5 3.601 3.208 -1.565 1.00 0.00 N ATOM 78 CA PRO A 5 4.927 3.258 -2.187 1.00 0.00 C ATOM 79 C PRO A 5 6.017 2.510 -1.407 1.00 0.00 C ATOM 80 O PRO A 5 6.980 2.049 -2.011 1.00 0.00 O ATOM 81 CB PRO A 5 5.289 4.745 -2.300 1.00 0.00 C ATOM 82 CG PRO A 5 3.953 5.475 -2.222 1.00 0.00 C ATOM 83 CD PRO A 5 3.096 4.558 -1.354 1.00 0.00 C ATOM 0 HA PRO A 5 4.881 2.755 -3.153 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.956 5.053 -1.495 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.802 4.958 -3.238 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.061 6.464 -1.776 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.515 5.617 -3.210 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.166 4.840 -0.303 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.045 4.628 -1.634 1.00 0.00 H new ATOM 91 N ALA A 6 5.863 2.371 -0.081 1.00 0.00 N ATOM 92 CA ALA A 6 6.837 1.716 0.791 1.00 0.00 C ATOM 93 C ALA A 6 7.010 0.214 0.490 1.00 0.00 C ATOM 94 O ALA A 6 8.098 -0.323 0.686 1.00 0.00 O ATOM 95 CB ALA A 6 6.423 1.937 2.254 1.00 0.00 C ATOM 0 H ALA A 6 5.044 2.718 0.418 1.00 0.00 H new ATOM 0 HA ALA A 6 7.810 2.168 0.601 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.143 1.452 2.913 1.00 0.00 H new ATOM 0 HB2 ALA A 6 6.398 3.006 2.468 1.00 0.00 H new ATOM 0 HB3 ALA A 6 5.434 1.510 2.421 1.00 0.00 H new ATOM 101 N THR A 7 5.951 -0.458 0.008 1.00 0.00 N ATOM 102 CA THR A 7 5.967 -1.886 -0.362 1.00 0.00 C ATOM 103 C THR A 7 5.593 -2.150 -1.821 1.00 0.00 C ATOM 104 O THR A 7 5.813 -3.259 -2.301 1.00 0.00 O ATOM 105 CB THR A 7 5.029 -2.722 0.528 1.00 0.00 C ATOM 106 OG1 THR A 7 3.688 -2.281 0.405 1.00 0.00 O ATOM 107 CG2 THR A 7 5.425 -2.700 2.004 1.00 0.00 C ATOM 0 H THR A 7 5.043 -0.017 -0.139 1.00 0.00 H new ATOM 0 HA THR A 7 7.003 -2.189 -0.212 1.00 0.00 H new ATOM 0 HB THR A 7 5.121 -3.748 0.172 1.00 0.00 H new ATOM 0 HG1 THR A 7 3.110 -2.827 0.978 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.725 -3.308 2.578 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.432 -3.102 2.117 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.401 -1.674 2.372 1.00 0.00 H new ATOM 115 N GLY A 8 5.004 -1.174 -2.523 1.00 0.00 N ATOM 116 CA GLY A 8 4.582 -1.318 -3.914 1.00 0.00 C ATOM 117 C GLY A 8 3.297 -2.133 -4.080 1.00 0.00 C ATOM 118 O GLY A 8 3.203 -2.931 -5.011 1.00 0.00 O ATOM 0 H GLY A 8 4.807 -0.253 -2.133 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.433 -0.328 -4.345 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.382 -1.795 -4.481 1.00 0.00 H new ATOM 122 N LYS A 9 2.312 -1.951 -3.184 1.00 0.00 N ATOM 123 CA LYS A 9 0.990 -2.597 -3.262 1.00 0.00 C ATOM 124 C LYS A 9 -0.131 -1.619 -2.894 1.00 0.00 C ATOM 125 O LYS A 9 0.102 -0.601 -2.241 1.00 0.00 O ATOM 126 CB LYS A 9 0.947 -3.861 -2.374 1.00 0.00 C ATOM 127 CG LYS A 9 1.876 -4.971 -2.896 1.00 0.00 C ATOM 128 CD LYS A 9 1.747 -6.280 -2.106 1.00 0.00 C ATOM 129 CE LYS A 9 2.820 -7.259 -2.601 1.00 0.00 C ATOM 130 NZ LYS A 9 2.667 -8.605 -1.998 1.00 0.00 N ATOM 0 H LYS A 9 2.413 -1.341 -2.372 1.00 0.00 H new ATOM 0 HA LYS A 9 0.826 -2.905 -4.295 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.235 -3.598 -1.356 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.075 -4.237 -2.329 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.651 -5.162 -3.945 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.909 -4.625 -2.850 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.870 -6.092 -1.039 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.754 -6.707 -2.242 1.00 0.00 H new ATOM 0 HE2 LYS A 9 2.763 -7.340 -3.687 1.00 0.00 H new ATOM 0 HE3 LYS A 9 3.808 -6.865 -2.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 3.412 -9.234 -2.360 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 2.747 -8.533 -0.964 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 1.735 -8.993 -2.247 1.00 0.00 H new ATOM 144 N TRP A 10 -1.361 -1.956 -3.290 1.00 0.00 N ATOM 145 CA TRP A 10 -2.578 -1.293 -2.826 1.00 0.00 C ATOM 146 C TRP A 10 -2.984 -1.832 -1.452 1.00 0.00 C ATOM 147 O TRP A 10 -2.992 -3.041 -1.225 1.00 0.00 O ATOM 148 CB TRP A 10 -3.710 -1.493 -3.843 1.00 0.00 C ATOM 149 CG TRP A 10 -3.589 -0.638 -5.068 1.00 0.00 C ATOM 150 CD1 TRP A 10 -3.076 -1.018 -6.260 1.00 0.00 C ATOM 151 CD2 TRP A 10 -3.962 0.765 -5.222 1.00 0.00 C ATOM 152 NE1 TRP A 10 -3.082 0.059 -7.129 1.00 0.00 N ATOM 153 CE2 TRP A 10 -3.615 1.186 -6.538 1.00 0.00 C ATOM 154 CE3 TRP A 10 -4.549 1.726 -4.373 1.00 0.00 C ATOM 155 CZ2 TRP A 10 -3.825 2.499 -6.986 1.00 0.00 C ATOM 156 CZ3 TRP A 10 -4.787 3.042 -4.815 1.00 0.00 C ATOM 157 CH2 TRP A 10 -4.419 3.431 -6.116 1.00 0.00 C ATOM 0 H TRP A 10 -1.540 -2.710 -3.953 1.00 0.00 H new ATOM 0 HA TRP A 10 -2.384 -0.225 -2.732 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -3.732 -2.540 -4.144 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -4.662 -1.281 -3.357 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -2.717 -2.009 -6.497 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.735 0.024 -8.088 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -4.821 1.448 -3.366 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.535 2.790 -7.985 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.254 3.756 -4.152 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.592 4.444 -6.446 1.00 0.00 H new