USER MOD reduce.3.24.130724 H: found=0, std=0, add=67, rem=0, adj=3 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= 0.923 X(o=1.7,f=1.8) USER MOD Set 1.2: A 7 THR OG1 : rot 180:sc= 0.802 USER MOD Single : A 2 THR OG1 : rot 34:sc= 0.311 USER MOD Single : A 9 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0281) USER MOD ----------------------------------------------------------------- ATOM 25 N THR A 2 -5.869 2.632 -1.137 1.00 0.00 N ATOM 26 CA THR A 2 -4.738 3.572 -1.064 1.00 0.00 C ATOM 27 C THR A 2 -3.470 2.857 -1.534 1.00 0.00 C ATOM 28 O THR A 2 -3.313 1.667 -1.275 1.00 0.00 O ATOM 29 CB THR A 2 -4.552 4.092 0.375 1.00 0.00 C ATOM 30 OG1 THR A 2 -5.798 4.408 0.960 1.00 0.00 O ATOM 31 CG2 THR A 2 -3.710 5.368 0.430 1.00 0.00 C ATOM 0 HA THR A 2 -4.940 4.429 -1.707 1.00 0.00 H new ATOM 0 HB THR A 2 -4.048 3.289 0.913 1.00 0.00 H new ATOM 0 HG1 THR A 2 -6.480 3.785 0.633 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.609 5.693 1.466 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.722 5.170 0.014 1.00 0.00 H new ATOM 0 HG23 THR A 2 -4.198 6.151 -0.150 1.00 0.00 H new ATOM 39 N TRP A 3 -2.582 3.542 -2.259 1.00 0.00 N ATOM 40 CA TRP A 3 -1.302 2.973 -2.687 1.00 0.00 C ATOM 41 C TRP A 3 -0.237 3.175 -1.604 1.00 0.00 C ATOM 42 O TRP A 3 -0.176 4.245 -0.998 1.00 0.00 O ATOM 43 CB TRP A 3 -0.869 3.642 -3.996 1.00 0.00 C ATOM 44 CG TRP A 3 0.457 3.191 -4.529 1.00 0.00 C ATOM 45 CD1 TRP A 3 1.581 3.940 -4.558 1.00 0.00 C ATOM 46 CD2 TRP A 3 0.816 1.908 -5.125 1.00 0.00 C ATOM 47 NE1 TRP A 3 2.611 3.212 -5.122 1.00 0.00 N ATOM 48 CE2 TRP A 3 2.187 1.960 -5.514 1.00 0.00 C ATOM 49 CE3 TRP A 3 0.117 0.713 -5.392 1.00 0.00 C ATOM 50 CZ2 TRP A 3 2.824 0.893 -6.164 1.00 0.00 C ATOM 51 CZ3 TRP A 3 0.743 -0.364 -6.048 1.00 0.00 C ATOM 52 CH2 TRP A 3 2.089 -0.271 -6.444 1.00 0.00 C ATOM 0 H TRP A 3 -2.730 4.504 -2.565 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.418 1.901 -2.849 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.631 3.453 -4.752 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.834 4.720 -3.841 1.00 0.00 H new ATOM 0 HD1 TRP A 3 1.662 4.954 -4.195 1.00 0.00 H new ATOM 0 HE1 TRP A 3 3.564 3.557 -5.234 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -0.915 0.622 -5.088 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 3.864 0.965 -6.445 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 0.186 -1.267 -6.248 1.00 0.00 H new ATOM 0 HH2 TRP A 3 2.558 -1.094 -6.963 1.00 0.00 H new ATOM 63 N ASN A 4 0.635 2.180 -1.404 1.00 0.00 N ATOM 64 CA ASN A 4 1.758 2.249 -0.473 1.00 0.00 C ATOM 65 C ASN A 4 3.105 2.136 -1.217 1.00 0.00 C ATOM 66 O ASN A 4 3.589 1.016 -1.421 1.00 0.00 O ATOM 67 CB ASN A 4 1.592 1.175 0.613 1.00 0.00 C ATOM 68 CG ASN A 4 2.668 1.321 1.680 1.00 0.00 C ATOM 69 OD1 ASN A 4 2.967 2.410 2.142 1.00 0.00 O ATOM 70 ND2 ASN A 4 3.317 0.252 2.080 1.00 0.00 N ATOM 0 H ASN A 4 0.575 1.289 -1.896 1.00 0.00 H new ATOM 0 HA ASN A 4 1.763 3.222 0.017 1.00 0.00 H new ATOM 0 HB2 ASN A 4 0.606 1.261 1.069 1.00 0.00 H new ATOM 0 HB3 ASN A 4 1.650 0.184 0.164 1.00 0.00 H new ATOM 0 HD21 ASN A 4 4.063 0.337 2.770 1.00 0.00 H new ATOM 0 HD22 ASN A 4 3.075 -0.663 1.700 1.00 0.00 H new ATOM 77 N PRO A 5 3.742 3.264 -1.607 1.00 0.00 N ATOM 78 CA PRO A 5 5.039 3.270 -2.290 1.00 0.00 C ATOM 79 C PRO A 5 6.145 2.488 -1.565 1.00 0.00 C ATOM 80 O PRO A 5 7.024 1.939 -2.221 1.00 0.00 O ATOM 81 CB PRO A 5 5.434 4.745 -2.436 1.00 0.00 C ATOM 82 CG PRO A 5 4.113 5.501 -2.352 1.00 0.00 C ATOM 83 CD PRO A 5 3.260 4.628 -1.435 1.00 0.00 C ATOM 0 HA PRO A 5 4.934 2.760 -3.248 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.119 5.053 -1.646 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.938 4.929 -3.385 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.249 6.502 -1.941 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.655 5.619 -3.334 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.354 4.946 -0.397 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.205 4.704 -1.697 1.00 0.00 H new ATOM 91 N ALA A 6 6.086 2.405 -0.228 1.00 0.00 N ATOM 92 CA ALA A 6 7.049 1.677 0.597 1.00 0.00 C ATOM 93 C ALA A 6 7.067 0.157 0.341 1.00 0.00 C ATOM 94 O ALA A 6 8.130 -0.452 0.435 1.00 0.00 O ATOM 95 CB ALA A 6 6.741 1.980 2.068 1.00 0.00 C ATOM 0 H ALA A 6 5.350 2.853 0.317 1.00 0.00 H new ATOM 0 HA ALA A 6 8.048 2.019 0.327 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.447 1.447 2.705 1.00 0.00 H new ATOM 0 HB2 ALA A 6 6.830 3.052 2.245 1.00 0.00 H new ATOM 0 HB3 ALA A 6 5.727 1.657 2.301 1.00 0.00 H new ATOM 101 N THR A 7 5.920 -0.458 0.011 1.00 0.00 N ATOM 102 CA THR A 7 5.812 -1.903 -0.289 1.00 0.00 C ATOM 103 C THR A 7 5.395 -2.201 -1.732 1.00 0.00 C ATOM 104 O THR A 7 5.413 -3.363 -2.136 1.00 0.00 O ATOM 105 CB THR A 7 4.836 -2.620 0.662 1.00 0.00 C ATOM 106 OG1 THR A 7 3.537 -2.070 0.560 1.00 0.00 O ATOM 107 CG2 THR A 7 5.278 -2.569 2.125 1.00 0.00 C ATOM 0 H THR A 7 5.030 0.035 -0.057 1.00 0.00 H new ATOM 0 HA THR A 7 6.822 -2.286 -0.141 1.00 0.00 H new ATOM 0 HB THR A 7 4.831 -3.664 0.348 1.00 0.00 H new ATOM 0 HG1 THR A 7 2.933 -2.541 1.172 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.549 -3.092 2.744 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.251 -3.049 2.228 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.350 -1.530 2.447 1.00 0.00 H new ATOM 115 N GLY A 8 4.990 -1.181 -2.499 1.00 0.00 N ATOM 116 CA GLY A 8 4.584 -1.305 -3.897 1.00 0.00 C ATOM 117 C GLY A 8 3.269 -2.065 -4.081 1.00 0.00 C ATOM 118 O GLY A 8 3.158 -2.866 -5.009 1.00 0.00 O ATOM 0 H GLY A 8 4.936 -0.224 -2.152 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.483 -0.309 -4.328 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.371 -1.815 -4.453 1.00 0.00 H new ATOM 122 N LYS A 9 2.293 -1.857 -3.181 1.00 0.00 N ATOM 123 CA LYS A 9 0.979 -2.526 -3.193 1.00 0.00 C ATOM 124 C LYS A 9 -0.142 -1.545 -2.827 1.00 0.00 C ATOM 125 O LYS A 9 0.113 -0.464 -2.292 1.00 0.00 O ATOM 126 CB LYS A 9 0.995 -3.749 -2.246 1.00 0.00 C ATOM 127 CG LYS A 9 1.943 -4.851 -2.752 1.00 0.00 C ATOM 128 CD LYS A 9 2.168 -5.996 -1.754 1.00 0.00 C ATOM 129 CE LYS A 9 3.581 -6.580 -1.924 1.00 0.00 C ATOM 130 NZ LYS A 9 3.812 -7.118 -3.287 1.00 0.00 N ATOM 0 H LYS A 9 2.398 -1.203 -2.405 1.00 0.00 H new ATOM 0 HA LYS A 9 0.778 -2.882 -4.203 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.304 -3.433 -1.250 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.014 -4.151 -2.155 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.541 -5.264 -3.677 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.906 -4.402 -2.996 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.038 -5.631 -0.735 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.423 -6.776 -1.911 1.00 0.00 H new ATOM 0 HE2 LYS A 9 4.319 -5.806 -1.712 1.00 0.00 H new ATOM 0 HE3 LYS A 9 3.733 -7.374 -1.193 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 4.738 -7.590 -3.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 3.065 -7.803 -3.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 3.795 -6.339 -3.975 1.00 0.00 H new ATOM 144 N TRP A 10 -1.384 -1.944 -3.112 1.00 0.00 N ATOM 145 CA TRP A 10 -2.599 -1.260 -2.665 1.00 0.00 C ATOM 146 C TRP A 10 -3.065 -1.801 -1.302 1.00 0.00 C ATOM 147 O TRP A 10 -2.783 -2.947 -0.954 1.00 0.00 O ATOM 148 CB TRP A 10 -3.697 -1.427 -3.731 1.00 0.00 C ATOM 149 CG TRP A 10 -3.491 -0.619 -4.981 1.00 0.00 C ATOM 150 CD1 TRP A 10 -2.926 -1.049 -6.132 1.00 0.00 C ATOM 151 CD2 TRP A 10 -3.836 0.779 -5.211 1.00 0.00 C ATOM 152 NE1 TRP A 10 -2.865 -0.005 -7.039 1.00 0.00 N ATOM 153 CE2 TRP A 10 -3.407 1.151 -6.519 1.00 0.00 C ATOM 154 CE3 TRP A 10 -4.478 1.769 -4.444 1.00 0.00 C ATOM 155 CZ2 TRP A 10 -3.586 2.448 -7.026 1.00 0.00 C ATOM 156 CZ3 TRP A 10 -4.671 3.072 -4.939 1.00 0.00 C ATOM 157 CH2 TRP A 10 -4.217 3.416 -6.225 1.00 0.00 C ATOM 0 H TRP A 10 -1.577 -2.773 -3.674 1.00 0.00 H new ATOM 0 HA TRP A 10 -2.386 -0.199 -2.537 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -3.762 -2.480 -4.003 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -4.655 -1.151 -3.291 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -2.576 -2.054 -6.316 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.468 -0.082 -7.976 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -4.830 1.523 -3.453 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.243 2.699 -8.019 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.170 3.811 -4.329 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.353 4.421 -6.596 1.00 0.00 H new