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= 0.878 X(o=1.7,f=1.8) USER MOD Set 1.2: A 7 THR OG1 : rot -176:sc= 0.775 USER MOD Single : A 2 THR OG1 : rot 41:sc= 0.104 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 25 N THR A 2 -5.824 2.630 -1.013 1.00 0.00 N ATOM 26 CA THR A 2 -4.738 3.616 -1.034 1.00 0.00 C ATOM 27 C THR A 2 -3.427 2.908 -1.384 1.00 0.00 C ATOM 28 O THR A 2 -3.123 1.844 -0.846 1.00 0.00 O ATOM 29 CB THR A 2 -4.653 4.346 0.319 1.00 0.00 C ATOM 30 OG1 THR A 2 -5.885 4.976 0.593 1.00 0.00 O ATOM 31 CG2 THR A 2 -3.594 5.450 0.325 1.00 0.00 C ATOM 0 HA THR A 2 -4.934 4.372 -1.794 1.00 0.00 H new ATOM 0 HB THR A 2 -4.395 3.590 1.060 1.00 0.00 H new ATOM 0 HG1 THR A 2 -6.621 4.380 0.340 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.576 5.932 1.303 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.616 5.017 0.116 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.834 6.189 -0.439 1.00 0.00 H new ATOM 39 N TRP A 3 -2.668 3.458 -2.336 1.00 0.00 N ATOM 40 CA TRP A 3 -1.376 2.907 -2.743 1.00 0.00 C ATOM 41 C TRP A 3 -0.320 3.118 -1.651 1.00 0.00 C ATOM 42 O TRP A 3 -0.261 4.190 -1.049 1.00 0.00 O ATOM 43 CB TRP A 3 -0.937 3.571 -4.051 1.00 0.00 C ATOM 44 CG TRP A 3 0.396 3.118 -4.561 1.00 0.00 C ATOM 45 CD1 TRP A 3 1.528 3.856 -4.556 1.00 0.00 C ATOM 46 CD2 TRP A 3 0.759 1.835 -5.152 1.00 0.00 C ATOM 47 NE1 TRP A 3 2.566 3.118 -5.092 1.00 0.00 N ATOM 48 CE2 TRP A 3 2.142 1.869 -5.495 1.00 0.00 C ATOM 49 CE3 TRP A 3 0.052 0.652 -5.448 1.00 0.00 C ATOM 50 CZ2 TRP A 3 2.787 0.792 -6.121 1.00 0.00 C ATOM 51 CZ3 TRP A 3 0.684 -0.433 -6.085 1.00 0.00 C ATOM 52 CH2 TRP A 3 2.046 -0.362 -6.426 1.00 0.00 C ATOM 0 H TRP A 3 -2.935 4.300 -2.846 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.480 1.833 -2.897 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.690 3.374 -4.814 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.908 4.651 -3.904 1.00 0.00 H new ATOM 0 HD1 TRP A 3 1.609 4.868 -4.189 1.00 0.00 H new ATOM 0 HE1 TRP A 3 3.525 3.455 -5.179 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -0.992 0.577 -5.182 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 3.838 0.849 -6.365 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 0.119 -1.325 -6.313 1.00 0.00 H new ATOM 0 HH2 TRP A 3 2.523 -1.194 -6.922 1.00 0.00 H new ATOM 63 N ASN A 4 0.547 2.121 -1.440 1.00 0.00 N ATOM 64 CA ASN A 4 1.644 2.170 -0.481 1.00 0.00 C ATOM 65 C ASN A 4 3.008 2.077 -1.197 1.00 0.00 C ATOM 66 O ASN A 4 3.509 0.965 -1.405 1.00 0.00 O ATOM 67 CB ASN A 4 1.444 1.066 0.568 1.00 0.00 C ATOM 68 CG ASN A 4 2.478 1.178 1.677 1.00 0.00 C ATOM 69 OD1 ASN A 4 2.723 2.245 2.216 1.00 0.00 O ATOM 70 ND2 ASN A 4 3.154 0.107 2.029 1.00 0.00 N ATOM 0 H ASN A 4 0.499 1.237 -1.947 1.00 0.00 H new ATOM 0 HA ASN A 4 1.643 3.129 0.037 1.00 0.00 H new ATOM 0 HB2 ASN A 4 0.442 1.138 0.991 1.00 0.00 H new ATOM 0 HB3 ASN A 4 1.520 0.088 0.092 1.00 0.00 H new ATOM 0 HD21 ASN A 4 3.876 0.173 2.747 1.00 0.00 H new ATOM 0 HD22 ASN A 4 2.957 -0.790 1.584 1.00 0.00 H new ATOM 77 N PRO A 5 3.638 3.217 -1.562 1.00 0.00 N ATOM 78 CA PRO A 5 4.955 3.248 -2.205 1.00 0.00 C ATOM 79 C PRO A 5 6.053 2.501 -1.435 1.00 0.00 C ATOM 80 O PRO A 5 6.982 1.990 -2.052 1.00 0.00 O ATOM 81 CB PRO A 5 5.326 4.731 -2.344 1.00 0.00 C ATOM 82 CG PRO A 5 3.991 5.465 -2.283 1.00 0.00 C ATOM 83 CD PRO A 5 3.134 4.573 -1.390 1.00 0.00 C ATOM 0 HA PRO A 5 4.889 2.731 -3.163 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.992 5.051 -1.542 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.843 4.925 -3.284 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.102 6.465 -1.864 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.552 5.582 -3.274 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.204 4.884 -0.348 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.083 4.636 -1.672 1.00 0.00 H new ATOM 91 N ALA A 6 5.937 2.415 -0.102 1.00 0.00 N ATOM 92 CA ALA A 6 6.887 1.724 0.767 1.00 0.00 C ATOM 93 C ALA A 6 6.984 0.210 0.502 1.00 0.00 C ATOM 94 O ALA A 6 8.059 -0.359 0.675 1.00 0.00 O ATOM 95 CB ALA A 6 6.489 1.995 2.222 1.00 0.00 C ATOM 0 H ALA A 6 5.161 2.835 0.409 1.00 0.00 H new ATOM 0 HA ALA A 6 7.881 2.115 0.553 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.185 1.488 2.890 1.00 0.00 H new ATOM 0 HB2 ALA A 6 6.518 3.068 2.413 1.00 0.00 H new ATOM 0 HB3 ALA A 6 5.480 1.622 2.399 1.00 0.00 H new ATOM 101 N THR A 7 5.889 -0.439 0.073 1.00 0.00 N ATOM 102 CA THR A 7 5.869 -1.876 -0.267 1.00 0.00 C ATOM 103 C THR A 7 5.563 -2.154 -1.738 1.00 0.00 C ATOM 104 O THR A 7 5.825 -3.260 -2.201 1.00 0.00 O ATOM 105 CB THR A 7 4.864 -2.661 0.593 1.00 0.00 C ATOM 106 OG1 THR A 7 3.551 -2.153 0.433 1.00 0.00 O ATOM 107 CG2 THR A 7 5.220 -2.652 2.079 1.00 0.00 C ATOM 0 H THR A 7 4.986 0.019 -0.049 1.00 0.00 H new ATOM 0 HA THR A 7 6.884 -2.215 -0.058 1.00 0.00 H new ATOM 0 HB THR A 7 4.911 -3.691 0.239 1.00 0.00 H new ATOM 0 HG1 THR A 7 2.941 -2.627 1.036 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.475 -3.221 2.635 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.202 -3.103 2.221 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.237 -1.625 2.443 1.00 0.00 H new ATOM 115 N GLY A 8 4.997 -1.189 -2.473 1.00 0.00 N ATOM 116 CA GLY A 8 4.621 -1.362 -3.875 1.00 0.00 C ATOM 117 C GLY A 8 3.313 -2.138 -4.057 1.00 0.00 C ATOM 118 O GLY A 8 3.211 -2.953 -4.973 1.00 0.00 O ATOM 0 H GLY A 8 4.787 -0.261 -2.106 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.523 -0.382 -4.342 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.422 -1.885 -4.398 1.00 0.00 H new ATOM 122 N LYS A 9 2.314 -1.900 -3.192 1.00 0.00 N ATOM 123 CA LYS A 9 0.986 -2.530 -3.275 1.00 0.00 C ATOM 124 C LYS A 9 -0.130 -1.566 -2.857 1.00 0.00 C ATOM 125 O LYS A 9 0.106 -0.565 -2.184 1.00 0.00 O ATOM 126 CB LYS A 9 0.982 -3.842 -2.447 1.00 0.00 C ATOM 127 CG LYS A 9 0.988 -5.107 -3.333 1.00 0.00 C ATOM 128 CD LYS A 9 -0.405 -5.748 -3.436 1.00 0.00 C ATOM 129 CE LYS A 9 -0.494 -6.673 -4.659 1.00 0.00 C ATOM 130 NZ LYS A 9 -1.883 -6.763 -5.171 1.00 0.00 N ATOM 0 H LYS A 9 2.407 -1.257 -2.406 1.00 0.00 H new ATOM 0 HA LYS A 9 0.779 -2.784 -4.315 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.854 -3.857 -1.794 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.102 -3.858 -1.804 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.342 -4.848 -4.331 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.691 -5.832 -2.923 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.616 -6.316 -2.530 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.164 -4.969 -3.508 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.162 -6.301 -5.446 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.138 -7.668 -4.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.908 -7.395 -5.997 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.504 -7.141 -4.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -2.212 -5.817 -5.449 1.00 0.00 H new ATOM 144 N TRP A 10 -1.360 -1.897 -3.258 1.00 0.00 N ATOM 145 CA TRP A 10 -2.594 -1.236 -2.833 1.00 0.00 C ATOM 146 C TRP A 10 -3.075 -1.807 -1.494 1.00 0.00 C ATOM 147 O TRP A 10 -3.266 -3.016 -1.373 1.00 0.00 O ATOM 148 CB TRP A 10 -3.671 -1.421 -3.910 1.00 0.00 C ATOM 149 CG TRP A 10 -3.537 -0.528 -5.103 1.00 0.00 C ATOM 150 CD1 TRP A 10 -2.984 -0.856 -6.294 1.00 0.00 C ATOM 151 CD2 TRP A 10 -3.961 0.863 -5.227 1.00 0.00 C ATOM 152 NE1 TRP A 10 -3.002 0.248 -7.128 1.00 0.00 N ATOM 153 CE2 TRP A 10 -3.587 1.338 -6.518 1.00 0.00 C ATOM 154 CE3 TRP A 10 -4.623 1.771 -4.373 1.00 0.00 C ATOM 155 CZ2 TRP A 10 -3.829 2.656 -6.932 1.00 0.00 C ATOM 156 CZ3 TRP A 10 -4.891 3.091 -4.784 1.00 0.00 C ATOM 157 CH2 TRP A 10 -4.486 3.537 -6.056 1.00 0.00 C ATOM 0 H TRP A 10 -1.529 -2.661 -3.912 1.00 0.00 H new ATOM 0 HA TRP A 10 -2.400 -0.172 -2.699 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -3.651 -2.457 -4.247 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -4.648 -1.252 -3.457 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -2.590 -1.828 -6.553 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.629 0.255 -8.077 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -4.929 1.448 -3.389 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.515 2.989 -7.910 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.410 3.765 -4.119 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.680 4.555 -6.359 1.00 0.00 H new