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= 1.17 X(o=2.1,f=1.9) USER MOD Set 1.2: A 7 THR OG1 : rot 180:sc= 0.973 USER MOD Single : A 2 THR OG1 : rot -21:sc= 0.17 USER MOD Single : A 9 LYS NZ :NH3+ 175:sc= 1.29 (180deg=1.27) USER MOD ----------------------------------------------------------------- ATOM 25 N THR A 2 -5.839 2.670 -1.004 1.00 0.00 N ATOM 26 CA THR A 2 -4.670 3.557 -0.874 1.00 0.00 C ATOM 27 C THR A 2 -3.380 2.838 -1.273 1.00 0.00 C ATOM 28 O THR A 2 -3.032 1.801 -0.707 1.00 0.00 O ATOM 29 CB THR A 2 -4.524 4.125 0.549 1.00 0.00 C ATOM 30 OG1 THR A 2 -4.670 3.119 1.526 1.00 0.00 O ATOM 31 CG2 THR A 2 -5.550 5.222 0.839 1.00 0.00 C ATOM 0 HA THR A 2 -4.841 4.390 -1.556 1.00 0.00 H new ATOM 0 HB THR A 2 -3.520 4.547 0.598 1.00 0.00 H new ATOM 0 HG1 THR A 2 -5.160 2.361 1.144 1.00 0.00 H new ATOM 0 HG21 THR A 2 -5.409 5.593 1.854 1.00 0.00 H new ATOM 0 HG22 THR A 2 -5.417 6.041 0.132 1.00 0.00 H new ATOM 0 HG23 THR A 2 -6.556 4.815 0.738 1.00 0.00 H new ATOM 39 N TRP A 3 -2.681 3.360 -2.285 1.00 0.00 N ATOM 40 CA TRP A 3 -1.376 2.855 -2.712 1.00 0.00 C ATOM 41 C TRP A 3 -0.325 3.053 -1.612 1.00 0.00 C ATOM 42 O TRP A 3 -0.305 4.096 -0.961 1.00 0.00 O ATOM 43 CB TRP A 3 -0.954 3.576 -3.996 1.00 0.00 C ATOM 44 CG TRP A 3 0.393 3.178 -4.516 1.00 0.00 C ATOM 45 CD1 TRP A 3 1.496 3.958 -4.512 1.00 0.00 C ATOM 46 CD2 TRP A 3 0.803 1.909 -5.109 1.00 0.00 C ATOM 47 NE1 TRP A 3 2.562 3.257 -5.044 1.00 0.00 N ATOM 48 CE2 TRP A 3 2.188 1.990 -5.437 1.00 0.00 C ATOM 49 CE3 TRP A 3 0.139 0.703 -5.413 1.00 0.00 C ATOM 50 CZ2 TRP A 3 2.879 0.929 -6.042 1.00 0.00 C ATOM 51 CZ3 TRP A 3 0.816 -0.364 -6.033 1.00 0.00 C ATOM 52 CH2 TRP A 3 2.182 -0.253 -6.347 1.00 0.00 C ATOM 0 H TRP A 3 -3.010 4.153 -2.836 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.454 1.785 -2.905 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.699 3.383 -4.768 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.956 4.650 -3.812 1.00 0.00 H new ATOM 0 HD1 TRP A 3 1.538 4.974 -4.149 1.00 0.00 H new ATOM 0 HE1 TRP A 3 3.507 3.631 -5.134 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -0.907 0.596 -5.166 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 3.931 1.019 -6.270 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 0.283 -1.273 -6.269 1.00 0.00 H new ATOM 0 HH2 TRP A 3 2.696 -1.076 -6.822 1.00 0.00 H new ATOM 63 N ASN A 4 0.571 2.074 -1.440 1.00 0.00 N ATOM 64 CA ASN A 4 1.650 2.107 -0.458 1.00 0.00 C ATOM 65 C ASN A 4 3.027 2.043 -1.153 1.00 0.00 C ATOM 66 O ASN A 4 3.558 0.943 -1.357 1.00 0.00 O ATOM 67 CB ASN A 4 1.431 0.986 0.572 1.00 0.00 C ATOM 68 CG ASN A 4 2.307 1.206 1.795 1.00 0.00 C ATOM 69 OD1 ASN A 4 2.229 2.227 2.457 1.00 0.00 O ATOM 70 ND2 ASN A 4 3.191 0.291 2.126 1.00 0.00 N ATOM 0 H ASN A 4 0.562 1.218 -1.995 1.00 0.00 H new ATOM 0 HA ASN A 4 1.638 3.053 0.083 1.00 0.00 H new ATOM 0 HB2 ASN A 4 0.383 0.957 0.869 1.00 0.00 H new ATOM 0 HB3 ASN A 4 1.661 0.021 0.122 1.00 0.00 H new ATOM 0 HD21 ASN A 4 3.802 0.439 2.929 1.00 0.00 H new ATOM 0 HD22 ASN A 4 3.266 -0.567 1.580 1.00 0.00 H new ATOM 77 N PRO A 5 3.630 3.200 -1.515 1.00 0.00 N ATOM 78 CA PRO A 5 4.927 3.266 -2.196 1.00 0.00 C ATOM 79 C PRO A 5 6.058 2.525 -1.472 1.00 0.00 C ATOM 80 O PRO A 5 6.969 2.024 -2.123 1.00 0.00 O ATOM 81 CB PRO A 5 5.273 4.757 -2.314 1.00 0.00 C ATOM 82 CG PRO A 5 3.935 5.476 -2.184 1.00 0.00 C ATOM 83 CD PRO A 5 3.107 4.544 -1.303 1.00 0.00 C ATOM 0 HA PRO A 5 4.839 2.768 -3.162 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.966 5.066 -1.532 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.751 4.978 -3.268 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.051 6.459 -1.728 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.467 5.629 -3.156 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.186 4.830 -0.254 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.051 4.596 -1.569 1.00 0.00 H new ATOM 91 N ALA A 6 5.991 2.436 -0.136 1.00 0.00 N ATOM 92 CA ALA A 6 6.998 1.786 0.699 1.00 0.00 C ATOM 93 C ALA A 6 7.114 0.269 0.460 1.00 0.00 C ATOM 94 O ALA A 6 8.177 -0.301 0.692 1.00 0.00 O ATOM 95 CB ALA A 6 6.655 2.070 2.166 1.00 0.00 C ATOM 0 H ALA A 6 5.216 2.824 0.401 1.00 0.00 H new ATOM 0 HA ALA A 6 7.971 2.198 0.432 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.394 1.594 2.811 1.00 0.00 H new ATOM 0 HB2 ALA A 6 6.661 3.146 2.339 1.00 0.00 H new ATOM 0 HB3 ALA A 6 5.666 1.672 2.392 1.00 0.00 H new ATOM 101 N THR A 7 6.035 -0.380 -0.004 1.00 0.00 N ATOM 102 CA THR A 7 5.986 -1.826 -0.283 1.00 0.00 C ATOM 103 C THR A 7 5.642 -2.160 -1.735 1.00 0.00 C ATOM 104 O THR A 7 5.925 -3.266 -2.173 1.00 0.00 O ATOM 105 CB THR A 7 4.971 -2.542 0.625 1.00 0.00 C ATOM 106 OG1 THR A 7 3.702 -1.926 0.525 1.00 0.00 O ATOM 107 CG2 THR A 7 5.380 -2.553 2.096 1.00 0.00 C ATOM 0 H THR A 7 5.154 0.094 -0.200 1.00 0.00 H new ATOM 0 HA THR A 7 6.997 -2.179 -0.081 1.00 0.00 H new ATOM 0 HB THR A 7 4.936 -3.574 0.276 1.00 0.00 H new ATOM 0 HG1 THR A 7 3.065 -2.392 1.107 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.621 -3.073 2.681 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.336 -3.066 2.204 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.475 -1.528 2.455 1.00 0.00 H new ATOM 115 N GLY A 8 5.013 -1.233 -2.478 1.00 0.00 N ATOM 116 CA GLY A 8 4.643 -1.445 -3.877 1.00 0.00 C ATOM 117 C GLY A 8 3.346 -2.239 -4.060 1.00 0.00 C ATOM 118 O GLY A 8 3.265 -3.076 -4.956 1.00 0.00 O ATOM 0 H GLY A 8 4.749 -0.316 -2.119 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.537 -0.477 -4.366 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.454 -1.970 -4.382 1.00 0.00 H new ATOM 122 N LYS A 9 2.328 -1.981 -3.225 1.00 0.00 N ATOM 123 CA LYS A 9 0.985 -2.573 -3.342 1.00 0.00 C ATOM 124 C LYS A 9 -0.104 -1.569 -2.956 1.00 0.00 C ATOM 125 O LYS A 9 0.168 -0.561 -2.305 1.00 0.00 O ATOM 126 CB LYS A 9 0.877 -3.874 -2.515 1.00 0.00 C ATOM 127 CG LYS A 9 1.251 -3.701 -1.034 1.00 0.00 C ATOM 128 CD LYS A 9 0.980 -4.956 -0.184 1.00 0.00 C ATOM 129 CE LYS A 9 -0.013 -4.704 0.962 1.00 0.00 C ATOM 130 NZ LYS A 9 -1.423 -4.689 0.507 1.00 0.00 N ATOM 0 H LYS A 9 2.416 -1.343 -2.434 1.00 0.00 H new ATOM 0 HA LYS A 9 0.827 -2.834 -4.388 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.143 -4.251 -2.581 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.526 -4.630 -2.958 1.00 0.00 H new ATOM 0 HG2 LYS A 9 2.308 -3.443 -0.962 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.690 -2.863 -0.621 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.591 -5.746 -0.827 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.921 -5.317 0.231 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.111 -5.477 1.721 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.221 -3.751 1.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -2.052 -4.600 1.330 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -1.573 -3.882 -0.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -1.635 -5.574 0.003 1.00 0.00 H new ATOM 144 N TRP A 10 -1.349 -1.879 -3.323 1.00 0.00 N ATOM 145 CA TRP A 10 -2.536 -1.197 -2.808 1.00 0.00 C ATOM 146 C TRP A 10 -2.926 -1.726 -1.422 1.00 0.00 C ATOM 147 O TRP A 10 -2.634 -2.870 -1.068 1.00 0.00 O ATOM 148 CB TRP A 10 -3.689 -1.344 -3.812 1.00 0.00 C ATOM 149 CG TRP A 10 -3.560 -0.454 -5.011 1.00 0.00 C ATOM 150 CD1 TRP A 10 -2.985 -0.777 -6.192 1.00 0.00 C ATOM 151 CD2 TRP A 10 -3.977 0.939 -5.139 1.00 0.00 C ATOM 152 NE1 TRP A 10 -2.987 0.329 -7.023 1.00 0.00 N ATOM 153 CE2 TRP A 10 -3.581 1.418 -6.421 1.00 0.00 C ATOM 154 CE3 TRP A 10 -4.641 1.848 -4.291 1.00 0.00 C ATOM 155 CZ2 TRP A 10 -3.812 2.740 -6.832 1.00 0.00 C ATOM 156 CZ3 TRP A 10 -4.901 3.171 -4.698 1.00 0.00 C ATOM 157 CH2 TRP A 10 -4.479 3.620 -5.962 1.00 0.00 C ATOM 0 H TRP A 10 -1.563 -2.618 -3.993 1.00 0.00 H new ATOM 0 HA TRP A 10 -2.310 -0.137 -2.689 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -3.740 -2.381 -4.144 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -4.629 -1.124 -3.307 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -2.586 -1.748 -6.447 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.597 0.338 -7.965 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -4.956 1.524 -3.310 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.482 3.077 -7.804 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.427 3.844 -4.036 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.667 4.640 -6.264 1.00 0.00 H new