USER MOD reduce.3.24.130724 H: found=0, std=0, add=96, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 96 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 9 LYS NZ :NH3+ -177:sc= 1.18 (180deg=0) USER MOD Set 1.2: A 11 THR OG1 : rot 74:sc= 0.997 USER MOD Set 2.1: A 4 ASN : amide:sc= -0.39 K(o=-0.52,f=-3.7!) USER MOD Set 2.2: A 7 THR OG1 : rot 16:sc= -0.132 USER MOD Single : A 1 LYS N :NH3+ 141:sc= 0.852 (180deg=-0.208) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -9.350 2.702 -1.576 1.00 0.00 N ATOM 2 CA LYS A 1 -8.017 2.093 -1.747 1.00 0.00 C ATOM 3 C LYS A 1 -6.938 3.149 -1.591 1.00 0.00 C ATOM 4 O LYS A 1 -7.122 4.277 -2.042 1.00 0.00 O ATOM 5 CB LYS A 1 -7.838 1.307 -3.054 1.00 0.00 C ATOM 6 CG LYS A 1 -8.672 0.018 -3.069 1.00 0.00 C ATOM 7 CD LYS A 1 -8.124 -0.964 -4.117 1.00 0.00 C ATOM 8 CE LYS A 1 -8.993 -2.222 -4.234 1.00 0.00 C ATOM 9 NZ LYS A 1 -10.248 -1.960 -4.978 1.00 0.00 N ATOM 0 H1 LYS A 1 -10.014 2.281 -2.257 1.00 0.00 H new ATOM 0 H2 LYS A 1 -9.690 2.528 -0.609 1.00 0.00 H new ATOM 0 H3 LYS A 1 -9.287 3.727 -1.742 1.00 0.00 H new ATOM 0 HA LYS A 1 -7.922 1.348 -0.957 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -8.126 1.935 -3.897 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -6.785 1.059 -3.187 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -8.654 -0.446 -2.083 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -9.713 0.253 -3.291 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -8.071 -0.468 -5.086 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -7.107 -1.250 -3.849 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -8.429 -3.007 -4.738 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -9.233 -2.592 -3.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -10.807 -2.835 -5.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -10.799 -1.229 -4.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -10.020 -1.632 -5.938 1.00 0.00 H new ATOM 25 N THR A 2 -5.813 2.770 -0.987 1.00 0.00 N ATOM 26 CA THR A 2 -4.645 3.622 -0.748 1.00 0.00 C ATOM 27 C THR A 2 -3.376 2.856 -1.129 1.00 0.00 C ATOM 28 O THR A 2 -3.081 1.796 -0.570 1.00 0.00 O ATOM 29 CB THR A 2 -4.600 4.098 0.715 1.00 0.00 C ATOM 30 OG1 THR A 2 -5.849 4.623 1.105 1.00 0.00 O ATOM 31 CG2 THR A 2 -3.591 5.229 0.911 1.00 0.00 C ATOM 0 H THR A 2 -5.683 1.821 -0.635 1.00 0.00 H new ATOM 0 HA THR A 2 -4.716 4.514 -1.370 1.00 0.00 H new ATOM 0 HB THR A 2 -4.323 3.226 1.307 1.00 0.00 H new ATOM 0 HG1 THR A 2 -5.802 4.919 2.038 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.589 5.537 1.956 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.596 4.881 0.633 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.868 6.076 0.283 1.00 0.00 H new ATOM 39 N TRP A 3 -2.656 3.358 -2.136 1.00 0.00 N ATOM 40 CA TRP A 3 -1.378 2.801 -2.579 1.00 0.00 C ATOM 41 C TRP A 3 -0.301 3.005 -1.508 1.00 0.00 C ATOM 42 O TRP A 3 -0.271 4.046 -0.852 1.00 0.00 O ATOM 43 CB TRP A 3 -0.963 3.480 -3.890 1.00 0.00 C ATOM 44 CG TRP A 3 0.358 3.039 -4.440 1.00 0.00 C ATOM 45 CD1 TRP A 3 1.477 3.793 -4.487 1.00 0.00 C ATOM 46 CD2 TRP A 3 0.716 1.757 -5.039 1.00 0.00 C ATOM 47 NE1 TRP A 3 2.507 3.064 -5.049 1.00 0.00 N ATOM 48 CE2 TRP A 3 2.087 1.806 -5.426 1.00 0.00 C ATOM 49 CE3 TRP A 3 0.014 0.566 -5.310 1.00 0.00 C ATOM 50 CZ2 TRP A 3 2.725 0.732 -6.064 1.00 0.00 C ATOM 51 CZ3 TRP A 3 0.638 -0.516 -5.958 1.00 0.00 C ATOM 52 CH2 TRP A 3 1.989 -0.433 -6.339 1.00 0.00 C ATOM 0 H TRP A 3 -2.950 4.174 -2.673 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.490 1.729 -2.744 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.732 3.292 -4.639 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.931 4.558 -3.729 1.00 0.00 H new ATOM 0 HD1 TRP A 3 1.555 4.812 -4.138 1.00 0.00 H new ATOM 0 HE1 TRP A 3 3.458 3.412 -5.170 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -1.022 0.482 -5.015 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 3.767 0.800 -6.340 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 0.076 -1.415 -6.164 1.00 0.00 H new ATOM 0 HH2 TRP A 3 2.461 -1.264 -6.843 1.00 0.00 H new ATOM 63 N ASN A 4 0.610 2.036 -1.365 1.00 0.00 N ATOM 64 CA ASN A 4 1.742 2.121 -0.450 1.00 0.00 C ATOM 65 C ASN A 4 3.085 2.049 -1.210 1.00 0.00 C ATOM 66 O ASN A 4 3.610 0.947 -1.409 1.00 0.00 O ATOM 67 CB ASN A 4 1.606 1.043 0.638 1.00 0.00 C ATOM 68 CG ASN A 4 2.734 1.149 1.655 1.00 0.00 C ATOM 69 OD1 ASN A 4 3.488 2.108 1.695 1.00 0.00 O ATOM 70 ND2 ASN A 4 2.914 0.147 2.491 1.00 0.00 N ATOM 0 H ASN A 4 0.577 1.162 -1.890 1.00 0.00 H new ATOM 0 HA ASN A 4 1.737 3.092 0.046 1.00 0.00 H new ATOM 0 HB2 ASN A 4 0.646 1.149 1.142 1.00 0.00 H new ATOM 0 HB3 ASN A 4 1.617 0.054 0.179 1.00 0.00 H new ATOM 0 HD21 ASN A 4 3.679 0.176 3.165 1.00 0.00 H new ATOM 0 HD22 ASN A 4 2.288 -0.658 2.464 1.00 0.00 H new ATOM 77 N PRO A 5 3.677 3.200 -1.600 1.00 0.00 N ATOM 78 CA PRO A 5 4.979 3.252 -2.269 1.00 0.00 C ATOM 79 C PRO A 5 6.119 2.569 -1.500 1.00 0.00 C ATOM 80 O PRO A 5 7.068 2.106 -2.126 1.00 0.00 O ATOM 81 CB PRO A 5 5.305 4.739 -2.460 1.00 0.00 C ATOM 82 CG PRO A 5 3.964 5.453 -2.335 1.00 0.00 C ATOM 83 CD PRO A 5 3.156 4.547 -1.409 1.00 0.00 C ATOM 0 HA PRO A 5 4.905 2.702 -3.207 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.011 5.089 -1.707 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.761 4.922 -3.433 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.080 6.452 -1.916 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.480 5.568 -3.305 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.260 4.861 -0.370 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.094 4.591 -1.651 1.00 0.00 H new ATOM 91 N ALA A 6 6.032 2.479 -0.163 1.00 0.00 N ATOM 92 CA ALA A 6 7.059 1.853 0.672 1.00 0.00 C ATOM 93 C ALA A 6 7.154 0.328 0.489 1.00 0.00 C ATOM 94 O ALA A 6 8.166 -0.265 0.857 1.00 0.00 O ATOM 95 CB ALA A 6 6.766 2.185 2.140 1.00 0.00 C ATOM 0 H ALA A 6 5.241 2.842 0.368 1.00 0.00 H new ATOM 0 HA ALA A 6 8.023 2.256 0.361 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.523 1.725 2.775 1.00 0.00 H new ATOM 0 HB2 ALA A 6 6.783 3.266 2.279 1.00 0.00 H new ATOM 0 HB3 ALA A 6 5.783 1.800 2.411 1.00 0.00 H new ATOM 101 N THR A 7 6.111 -0.306 -0.067 1.00 0.00 N ATOM 102 CA THR A 7 6.053 -1.759 -0.307 1.00 0.00 C ATOM 103 C THR A 7 5.689 -2.128 -1.746 1.00 0.00 C ATOM 104 O THR A 7 6.063 -3.208 -2.193 1.00 0.00 O ATOM 105 CB THR A 7 5.065 -2.452 0.644 1.00 0.00 C ATOM 106 OG1 THR A 7 3.808 -1.814 0.619 1.00 0.00 O ATOM 107 CG2 THR A 7 5.533 -2.452 2.098 1.00 0.00 C ATOM 0 H THR A 7 5.268 0.184 -0.368 1.00 0.00 H new ATOM 0 HA THR A 7 7.066 -2.112 -0.116 1.00 0.00 H new ATOM 0 HB THR A 7 4.999 -3.479 0.286 1.00 0.00 H new ATOM 0 HG1 THR A 7 3.751 -1.235 -0.170 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.792 -2.956 2.719 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.486 -2.976 2.173 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.655 -1.425 2.441 1.00 0.00 H new ATOM 115 N GLY A 8 4.992 -1.252 -2.481 1.00 0.00 N ATOM 116 CA GLY A 8 4.612 -1.482 -3.873 1.00 0.00 C ATOM 117 C GLY A 8 3.297 -2.250 -4.031 1.00 0.00 C ATOM 118 O GLY A 8 3.169 -3.045 -4.960 1.00 0.00 O ATOM 0 H GLY A 8 4.674 -0.354 -2.117 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.525 -0.521 -4.381 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.408 -2.035 -4.372 1.00 0.00 H new ATOM 122 N LYS A 9 2.322 -2.023 -3.137 1.00 0.00 N ATOM 123 CA LYS A 9 0.992 -2.651 -3.187 1.00 0.00 C ATOM 124 C LYS A 9 -0.132 -1.677 -2.816 1.00 0.00 C ATOM 125 O LYS A 9 0.097 -0.649 -2.174 1.00 0.00 O ATOM 126 CB LYS A 9 0.994 -3.941 -2.333 1.00 0.00 C ATOM 127 CG LYS A 9 1.290 -3.751 -0.833 1.00 0.00 C ATOM 128 CD LYS A 9 0.037 -3.490 0.010 1.00 0.00 C ATOM 129 CE LYS A 9 0.410 -3.228 1.469 1.00 0.00 C ATOM 130 NZ LYS A 9 -0.781 -2.815 2.247 1.00 0.00 N ATOM 0 H LYS A 9 2.437 -1.388 -2.347 1.00 0.00 H new ATOM 0 HA LYS A 9 0.778 -2.935 -4.217 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.021 -4.423 -2.434 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.734 -4.627 -2.746 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.794 -4.641 -0.455 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.981 -2.917 -0.710 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.505 -2.633 -0.391 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.633 -4.348 -0.051 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.842 -4.128 1.906 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.172 -2.451 1.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.498 -2.593 3.223 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -1.207 -1.973 1.809 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -1.475 -3.589 2.256 1.00 0.00 H new ATOM 144 N TRP A 10 -1.363 -2.032 -3.195 1.00 0.00 N ATOM 145 CA TRP A 10 -2.587 -1.338 -2.787 1.00 0.00 C ATOM 146 C TRP A 10 -3.095 -1.833 -1.428 1.00 0.00 C ATOM 147 O TRP A 10 -2.907 -2.989 -1.051 1.00 0.00 O ATOM 148 CB TRP A 10 -3.673 -1.520 -3.857 1.00 0.00 C ATOM 149 CG TRP A 10 -3.505 -0.657 -5.069 1.00 0.00 C ATOM 150 CD1 TRP A 10 -2.998 -1.045 -6.262 1.00 0.00 C ATOM 151 CD2 TRP A 10 -3.830 0.760 -5.215 1.00 0.00 C ATOM 152 NE1 TRP A 10 -2.967 0.037 -7.123 1.00 0.00 N ATOM 153 CE2 TRP A 10 -3.473 1.175 -6.531 1.00 0.00 C ATOM 154 CE3 TRP A 10 -4.381 1.738 -4.360 1.00 0.00 C ATOM 155 CZ2 TRP A 10 -3.650 2.494 -6.976 1.00 0.00 C ATOM 156 CZ3 TRP A 10 -4.590 3.059 -4.802 1.00 0.00 C ATOM 157 CH2 TRP A 10 -4.219 3.439 -6.105 1.00 0.00 C ATOM 0 H TRP A 10 -1.540 -2.828 -3.808 1.00 0.00 H new ATOM 0 HA TRP A 10 -2.352 -0.279 -2.684 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -3.685 -2.564 -4.170 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -4.644 -1.310 -3.409 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -2.669 -2.045 -6.504 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.613 -0.002 -8.079 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -4.647 1.469 -3.349 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.353 2.779 -7.974 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.037 3.784 -4.138 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.371 4.456 -6.436 1.00 0.00 H new ATOM 168 N THR A 11 -3.785 -0.944 -0.714 1.00 0.00 N ATOM 169 CA THR A 11 -4.441 -1.187 0.578 1.00 0.00 C ATOM 170 C THR A 11 -5.867 -0.614 0.523 1.00 0.00 C ATOM 171 O THR A 11 -6.207 0.071 -0.444 1.00 0.00 O ATOM 172 CB THR A 11 -3.615 -0.568 1.731 1.00 0.00 C ATOM 173 OG1 THR A 11 -2.228 -0.541 1.426 1.00 0.00 O ATOM 174 CG2 THR A 11 -3.758 -1.358 3.034 1.00 0.00 C ATOM 0 H THR A 11 -3.910 0.016 -1.035 1.00 0.00 H new ATOM 0 HA THR A 11 -4.501 -2.258 0.772 1.00 0.00 H new ATOM 0 HB THR A 11 -4.008 0.441 1.853 1.00 0.00 H new ATOM 0 HG1 THR A 11 -2.053 0.158 0.762 1.00 0.00 H new ATOM 0 HG21 THR A 11 -3.160 -0.885 3.813 1.00 0.00 H new ATOM 0 HG22 THR A 11 -4.805 -1.372 3.338 1.00 0.00 H new ATOM 0 HG23 THR A 11 -3.411 -2.380 2.880 1.00 0.00 H new ATOM 182 N GLU A 12 -6.701 -0.894 1.528 1.00 0.00 N ATOM 183 CA GLU A 12 -8.077 -0.374 1.667 1.00 0.00 C ATOM 184 C GLU A 12 -8.143 1.161 1.729 1.00 0.00 C ATOM 185 O GLU A 12 -8.932 1.728 0.925 1.00 0.00 O ATOM 186 CB GLU A 12 -8.733 -1.009 2.906 1.00 0.00 C ATOM 187 CG GLU A 12 -8.962 -2.525 2.743 1.00 0.00 C ATOM 188 CD GLU A 12 -10.439 -2.906 2.913 1.00 0.00 C ATOM 189 OE1 GLU A 12 -11.176 -2.801 1.903 1.00 0.00 O ATOM 190 OE2 GLU A 12 -10.811 -3.304 4.039 1.00 0.00 O ATOM 191 OXT GLU A 12 -7.382 1.747 2.518 1.00 0.00 O ATOM 0 H GLU A 12 -6.434 -1.509 2.297 1.00 0.00 H new ATOM 0 HA GLU A 12 -8.629 -0.653 0.770 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -8.103 -0.832 3.777 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -9.688 -0.519 3.098 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -8.618 -2.840 1.758 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -8.362 -3.063 3.477 1.00 0.00 H new TER 198 GLU A 12