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= -0.389 K(o=-0.51,f=-3.8!) USER MOD Set 1.2: A 7 THR OG1 : rot 180:sc= -0.118 USER MOD Single : A 2 THR OG1 : rot 36:sc= 0.196 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 25 N THR A 2 -5.840 2.786 -1.011 1.00 0.00 N ATOM 26 CA THR A 2 -4.679 3.676 -0.887 1.00 0.00 C ATOM 27 C THR A 2 -3.430 2.930 -1.367 1.00 0.00 C ATOM 28 O THR A 2 -3.218 1.785 -0.973 1.00 0.00 O ATOM 29 CB THR A 2 -4.508 4.124 0.577 1.00 0.00 C ATOM 30 OG1 THR A 2 -5.726 4.612 1.096 1.00 0.00 O ATOM 31 CG2 THR A 2 -3.481 5.250 0.699 1.00 0.00 C ATOM 0 HA THR A 2 -4.829 4.565 -1.499 1.00 0.00 H new ATOM 0 HB THR A 2 -4.173 3.248 1.133 1.00 0.00 H new ATOM 0 HG1 THR A 2 -6.470 4.088 0.732 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.384 5.543 1.745 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.516 4.904 0.328 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.809 6.107 0.111 1.00 0.00 H new ATOM 39 N TRP A 3 -2.619 3.527 -2.246 1.00 0.00 N ATOM 40 CA TRP A 3 -1.357 2.921 -2.689 1.00 0.00 C ATOM 41 C TRP A 3 -0.268 3.101 -1.625 1.00 0.00 C ATOM 42 O TRP A 3 -0.117 4.192 -1.075 1.00 0.00 O ATOM 43 CB TRP A 3 -0.909 3.552 -4.011 1.00 0.00 C ATOM 44 CG TRP A 3 0.428 3.088 -4.509 1.00 0.00 C ATOM 45 CD1 TRP A 3 1.576 3.801 -4.451 1.00 0.00 C ATOM 46 CD2 TRP A 3 0.779 1.819 -5.143 1.00 0.00 C ATOM 47 NE1 TRP A 3 2.602 3.076 -5.026 1.00 0.00 N ATOM 48 CE2 TRP A 3 2.159 1.859 -5.497 1.00 0.00 C ATOM 49 CE3 TRP A 3 0.068 0.645 -5.468 1.00 0.00 C ATOM 50 CZ2 TRP A 3 2.790 0.812 -6.185 1.00 0.00 C ATOM 51 CZ3 TRP A 3 0.691 -0.419 -6.148 1.00 0.00 C ATOM 52 CH2 TRP A 3 2.044 -0.330 -6.521 1.00 0.00 C ATOM 0 H TRP A 3 -2.815 4.435 -2.668 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.519 1.854 -2.839 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.659 3.337 -4.772 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.880 4.635 -3.889 1.00 0.00 H new ATOM 0 HD1 TRP A 3 1.675 4.787 -4.021 1.00 0.00 H new ATOM 0 HE1 TRP A 3 3.567 3.401 -5.093 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -0.972 0.561 -5.190 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 3.834 0.883 -6.452 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 0.126 -1.309 -6.385 1.00 0.00 H new ATOM 0 HH2 TRP A 3 2.509 -1.139 -7.065 1.00 0.00 H new ATOM 63 N ASN A 4 0.521 2.051 -1.373 1.00 0.00 N ATOM 64 CA ASN A 4 1.647 2.081 -0.448 1.00 0.00 C ATOM 65 C ASN A 4 2.992 2.064 -1.207 1.00 0.00 C ATOM 66 O ASN A 4 3.483 0.980 -1.545 1.00 0.00 O ATOM 67 CB ASN A 4 1.521 0.919 0.550 1.00 0.00 C ATOM 68 CG ASN A 4 2.684 0.899 1.532 1.00 0.00 C ATOM 69 OD1 ASN A 4 3.491 1.813 1.614 1.00 0.00 O ATOM 70 ND2 ASN A 4 2.837 -0.174 2.282 1.00 0.00 N ATOM 0 H ASN A 4 0.388 1.142 -1.817 1.00 0.00 H new ATOM 0 HA ASN A 4 1.628 3.013 0.116 1.00 0.00 H new ATOM 0 HB2 ASN A 4 0.583 1.008 1.097 1.00 0.00 H new ATOM 0 HB3 ASN A 4 1.485 -0.026 0.008 1.00 0.00 H new ATOM 0 HD21 ASN A 4 3.625 -0.238 2.926 1.00 0.00 H new ATOM 0 HD22 ASN A 4 2.167 -0.940 2.218 1.00 0.00 H new ATOM 77 N PRO A 5 3.636 3.228 -1.437 1.00 0.00 N ATOM 78 CA PRO A 5 4.908 3.301 -2.155 1.00 0.00 C ATOM 79 C PRO A 5 6.091 2.675 -1.397 1.00 0.00 C ATOM 80 O PRO A 5 7.095 2.366 -2.031 1.00 0.00 O ATOM 81 CB PRO A 5 5.136 4.794 -2.423 1.00 0.00 C ATOM 82 CG PRO A 5 4.417 5.473 -1.261 1.00 0.00 C ATOM 83 CD PRO A 5 3.212 4.563 -1.030 1.00 0.00 C ATOM 0 HA PRO A 5 4.854 2.715 -3.073 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.197 5.042 -2.440 1.00 0.00 H new ATOM 0 HB3 PRO A 5 4.722 5.098 -3.385 1.00 0.00 H new ATOM 0 HG2 PRO A 5 5.050 5.538 -0.376 1.00 0.00 H new ATOM 0 HG3 PRO A 5 4.114 6.490 -1.511 1.00 0.00 H new ATOM 0 HD2 PRO A 5 2.909 4.574 0.017 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.354 4.895 -1.614 1.00 0.00 H new ATOM 91 N ALA A 6 5.986 2.439 -0.079 1.00 0.00 N ATOM 92 CA ALA A 6 7.037 1.764 0.688 1.00 0.00 C ATOM 93 C ALA A 6 7.132 0.257 0.390 1.00 0.00 C ATOM 94 O ALA A 6 8.189 -0.333 0.601 1.00 0.00 O ATOM 95 CB ALA A 6 6.797 1.989 2.186 1.00 0.00 C ATOM 0 H ALA A 6 5.176 2.710 0.478 1.00 0.00 H new ATOM 0 HA ALA A 6 7.988 2.200 0.383 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.577 1.488 2.759 1.00 0.00 H new ATOM 0 HB2 ALA A 6 6.818 3.057 2.401 1.00 0.00 H new ATOM 0 HB3 ALA A 6 5.825 1.582 2.464 1.00 0.00 H new ATOM 101 N THR A 7 6.048 -0.366 -0.099 1.00 0.00 N ATOM 102 CA THR A 7 6.011 -1.804 -0.430 1.00 0.00 C ATOM 103 C THR A 7 5.595 -2.104 -1.871 1.00 0.00 C ATOM 104 O THR A 7 5.847 -3.210 -2.344 1.00 0.00 O ATOM 105 CB THR A 7 5.093 -2.593 0.516 1.00 0.00 C ATOM 106 OG1 THR A 7 3.763 -2.130 0.436 1.00 0.00 O ATOM 107 CG2 THR A 7 5.529 -2.527 1.980 1.00 0.00 C ATOM 0 H THR A 7 5.166 0.114 -0.278 1.00 0.00 H new ATOM 0 HA THR A 7 7.044 -2.128 -0.305 1.00 0.00 H new ATOM 0 HB THR A 7 5.163 -3.628 0.183 1.00 0.00 H new ATOM 0 HG1 THR A 7 3.199 -2.649 1.046 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.837 -3.105 2.592 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.533 -2.939 2.080 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.528 -1.489 2.313 1.00 0.00 H new ATOM 115 N GLY A 8 4.984 -1.147 -2.579 1.00 0.00 N ATOM 116 CA GLY A 8 4.552 -1.310 -3.964 1.00 0.00 C ATOM 117 C GLY A 8 3.243 -2.090 -4.103 1.00 0.00 C ATOM 118 O GLY A 8 3.089 -2.853 -5.056 1.00 0.00 O ATOM 0 H GLY A 8 4.775 -0.225 -2.196 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.430 -0.326 -4.417 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.334 -1.824 -4.523 1.00 0.00 H new ATOM 122 N LYS A 9 2.312 -1.931 -3.149 1.00 0.00 N ATOM 123 CA LYS A 9 1.027 -2.647 -3.103 1.00 0.00 C ATOM 124 C LYS A 9 -0.122 -1.673 -2.814 1.00 0.00 C ATOM 125 O LYS A 9 0.079 -0.607 -2.229 1.00 0.00 O ATOM 126 CB LYS A 9 1.095 -3.762 -2.036 1.00 0.00 C ATOM 127 CG LYS A 9 2.146 -4.855 -2.338 1.00 0.00 C ATOM 128 CD LYS A 9 2.700 -5.520 -1.070 1.00 0.00 C ATOM 129 CE LYS A 9 1.750 -6.574 -0.493 1.00 0.00 C ATOM 130 NZ LYS A 9 2.138 -6.935 0.892 1.00 0.00 N ATOM 0 H LYS A 9 2.435 -1.285 -2.369 1.00 0.00 H new ATOM 0 HA LYS A 9 0.835 -3.105 -4.073 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.320 -3.313 -1.069 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.114 -4.229 -1.950 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.697 -5.617 -2.975 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.969 -4.414 -2.900 1.00 0.00 H new ATOM 0 HD2 LYS A 9 3.658 -5.986 -1.298 1.00 0.00 H new ATOM 0 HD3 LYS A 9 2.889 -4.755 -0.316 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.729 -6.192 -0.501 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.763 -7.464 -1.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 1.480 -7.650 1.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 3.104 -7.320 0.893 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 2.103 -6.088 1.494 1.00 0.00 H new ATOM 144 N TRP A 10 -1.345 -2.061 -3.183 1.00 0.00 N ATOM 145 CA TRP A 10 -2.569 -1.365 -2.780 1.00 0.00 C ATOM 146 C TRP A 10 -3.046 -1.850 -1.406 1.00 0.00 C ATOM 147 O TRP A 10 -2.953 -3.031 -1.081 1.00 0.00 O ATOM 148 CB TRP A 10 -3.660 -1.566 -3.843 1.00 0.00 C ATOM 149 CG TRP A 10 -3.505 -0.700 -5.057 1.00 0.00 C ATOM 150 CD1 TRP A 10 -2.978 -1.071 -6.247 1.00 0.00 C ATOM 151 CD2 TRP A 10 -3.858 0.709 -5.200 1.00 0.00 C ATOM 152 NE1 TRP A 10 -2.969 0.014 -7.106 1.00 0.00 N ATOM 153 CE2 TRP A 10 -3.503 1.139 -6.511 1.00 0.00 C ATOM 154 CE3 TRP A 10 -4.430 1.671 -4.342 1.00 0.00 C ATOM 155 CZ2 TRP A 10 -3.704 2.457 -6.950 1.00 0.00 C ATOM 156 CZ3 TRP A 10 -4.663 2.990 -4.776 1.00 0.00 C ATOM 157 CH2 TRP A 10 -4.295 3.385 -6.075 1.00 0.00 C ATOM 0 H TRP A 10 -1.515 -2.874 -3.775 1.00 0.00 H new ATOM 0 HA TRP A 10 -2.355 -0.299 -2.698 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -3.660 -2.611 -4.154 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -4.632 -1.368 -3.391 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -2.620 -2.061 -6.489 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.612 -0.014 -8.061 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -4.694 1.391 -3.333 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.409 2.754 -7.946 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.126 3.702 -4.109 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.466 4.401 -6.400 1.00 0.00 H new