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= 1.15 X(o=2.1,f=2) USER MOD Set 1.2: A 7 THR OG1 : rot 180:sc= 0.96 USER MOD Single : A 2 THR OG1 : rot -22:sc= 0.174 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 25 N THR A 2 -5.792 2.723 -1.118 1.00 0.00 N ATOM 26 CA THR A 2 -4.612 3.576 -0.928 1.00 0.00 C ATOM 27 C THR A 2 -3.359 2.816 -1.349 1.00 0.00 C ATOM 28 O THR A 2 -3.112 1.717 -0.851 1.00 0.00 O ATOM 29 CB THR A 2 -4.465 4.013 0.538 1.00 0.00 C ATOM 30 OG1 THR A 2 -4.581 2.902 1.397 1.00 0.00 O ATOM 31 CG2 THR A 2 -5.514 5.057 0.923 1.00 0.00 C ATOM 0 HA THR A 2 -4.740 4.467 -1.543 1.00 0.00 H new ATOM 0 HB THR A 2 -3.476 4.459 0.644 1.00 0.00 H new ATOM 0 HG1 THR A 2 -5.058 2.181 0.936 1.00 0.00 H new ATOM 0 HG21 THR A 2 -5.378 5.341 1.966 1.00 0.00 H new ATOM 0 HG22 THR A 2 -5.401 5.937 0.289 1.00 0.00 H new ATOM 0 HG23 THR A 2 -6.511 4.638 0.788 1.00 0.00 H new ATOM 39 N TRP A 3 -2.584 3.373 -2.282 1.00 0.00 N ATOM 40 CA TRP A 3 -1.292 2.819 -2.684 1.00 0.00 C ATOM 41 C TRP A 3 -0.249 3.031 -1.580 1.00 0.00 C ATOM 42 O TRP A 3 -0.244 4.080 -0.932 1.00 0.00 O ATOM 43 CB TRP A 3 -0.847 3.492 -3.986 1.00 0.00 C ATOM 44 CG TRP A 3 0.472 3.026 -4.516 1.00 0.00 C ATOM 45 CD1 TRP A 3 1.613 3.750 -4.524 1.00 0.00 C ATOM 46 CD2 TRP A 3 0.808 1.745 -5.129 1.00 0.00 C ATOM 47 NE1 TRP A 3 2.632 3.005 -5.087 1.00 0.00 N ATOM 48 CE2 TRP A 3 2.185 1.766 -5.495 1.00 0.00 C ATOM 49 CE3 TRP A 3 0.081 0.576 -5.429 1.00 0.00 C ATOM 50 CZ2 TRP A 3 2.806 0.687 -6.140 1.00 0.00 C ATOM 51 CZ3 TRP A 3 0.691 -0.515 -6.077 1.00 0.00 C ATOM 52 CH2 TRP A 3 2.049 -0.461 -6.434 1.00 0.00 C ATOM 0 H TRP A 3 -2.837 4.225 -2.782 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.390 1.746 -2.847 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.609 3.320 -4.746 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.797 4.569 -3.823 1.00 0.00 H new ATOM 0 HD1 TRP A 3 1.713 4.757 -4.148 1.00 0.00 H new ATOM 0 HE1 TRP A 3 3.593 3.331 -5.188 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -0.962 0.516 -5.157 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 3.851 0.737 -6.407 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 0.112 -1.399 -6.301 1.00 0.00 H new ATOM 0 HH2 TRP A 3 2.511 -1.300 -6.933 1.00 0.00 H new ATOM 63 N ASN A 4 0.658 2.069 -1.399 1.00 0.00 N ATOM 64 CA ASN A 4 1.737 2.129 -0.416 1.00 0.00 C ATOM 65 C ASN A 4 3.118 2.080 -1.106 1.00 0.00 C ATOM 66 O ASN A 4 3.664 0.985 -1.290 1.00 0.00 O ATOM 67 CB ASN A 4 1.533 1.015 0.625 1.00 0.00 C ATOM 68 CG ASN A 4 2.453 1.230 1.819 1.00 0.00 C ATOM 69 OD1 ASN A 4 2.428 2.252 2.467 1.00 0.00 O ATOM 70 ND2 ASN A 4 3.323 0.283 2.131 1.00 0.00 N ATOM 0 H ASN A 4 0.661 1.208 -1.945 1.00 0.00 H new ATOM 0 HA ASN A 4 1.710 3.081 0.113 1.00 0.00 H new ATOM 0 HB2 ASN A 4 0.494 1.003 0.956 1.00 0.00 H new ATOM 0 HB3 ASN A 4 1.735 0.044 0.172 1.00 0.00 H new ATOM 0 HD21 ASN A 4 3.965 0.418 2.912 1.00 0.00 H new ATOM 0 HD22 ASN A 4 3.351 -0.582 1.591 1.00 0.00 H new ATOM 77 N PRO A 5 3.706 3.240 -1.484 1.00 0.00 N ATOM 78 CA PRO A 5 5.003 3.318 -2.166 1.00 0.00 C ATOM 79 C PRO A 5 6.142 2.577 -1.455 1.00 0.00 C ATOM 80 O PRO A 5 7.029 2.048 -2.117 1.00 0.00 O ATOM 81 CB PRO A 5 5.335 4.812 -2.277 1.00 0.00 C ATOM 82 CG PRO A 5 3.981 5.507 -2.198 1.00 0.00 C ATOM 83 CD PRO A 5 3.155 4.579 -1.310 1.00 0.00 C ATOM 0 HA PRO A 5 4.918 2.824 -3.134 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.995 5.134 -1.471 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.844 5.038 -3.214 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.066 6.504 -1.767 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.532 5.624 -3.184 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.211 4.889 -0.267 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.103 4.605 -1.594 1.00 0.00 H new ATOM 91 N ALA A 6 6.100 2.507 -0.118 1.00 0.00 N ATOM 92 CA ALA A 6 7.083 1.814 0.713 1.00 0.00 C ATOM 93 C ALA A 6 7.143 0.290 0.489 1.00 0.00 C ATOM 94 O ALA A 6 8.163 -0.319 0.802 1.00 0.00 O ATOM 95 CB ALA A 6 6.763 2.129 2.179 1.00 0.00 C ATOM 0 H ALA A 6 5.358 2.945 0.428 1.00 0.00 H new ATOM 0 HA ALA A 6 8.071 2.177 0.429 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.482 1.624 2.825 1.00 0.00 H new ATOM 0 HB2 ALA A 6 6.823 3.205 2.341 1.00 0.00 H new ATOM 0 HB3 ALA A 6 5.757 1.782 2.415 1.00 0.00 H new ATOM 101 N THR A 7 6.080 -0.328 -0.051 1.00 0.00 N ATOM 102 CA THR A 7 6.032 -1.776 -0.340 1.00 0.00 C ATOM 103 C THR A 7 5.653 -2.110 -1.781 1.00 0.00 C ATOM 104 O THR A 7 5.965 -3.205 -2.236 1.00 0.00 O ATOM 105 CB THR A 7 5.058 -2.516 0.593 1.00 0.00 C ATOM 106 OG1 THR A 7 3.764 -1.949 0.523 1.00 0.00 O ATOM 107 CG2 THR A 7 5.507 -2.511 2.054 1.00 0.00 C ATOM 0 H THR A 7 5.222 0.164 -0.302 1.00 0.00 H new ATOM 0 HA THR A 7 7.054 -2.114 -0.169 1.00 0.00 H new ATOM 0 HB THR A 7 5.044 -3.548 0.243 1.00 0.00 H new ATOM 0 HG1 THR A 7 3.161 -2.435 1.123 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.778 -3.048 2.661 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.478 -2.998 2.138 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.585 -1.483 2.407 1.00 0.00 H new ATOM 115 N GLY A 8 4.965 -1.210 -2.496 1.00 0.00 N ATOM 116 CA GLY A 8 4.547 -1.431 -3.877 1.00 0.00 C ATOM 117 C GLY A 8 3.261 -2.253 -4.012 1.00 0.00 C ATOM 118 O GLY A 8 3.180 -3.126 -4.863 1.00 0.00 O ATOM 0 H GLY A 8 4.683 -0.303 -2.125 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.402 -0.465 -4.361 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.349 -1.939 -4.412 1.00 0.00 H new ATOM 122 N LYS A 9 2.245 -1.966 -3.171 1.00 0.00 N ATOM 123 CA LYS A 9 0.909 -2.570 -3.272 1.00 0.00 C ATOM 124 C LYS A 9 -0.202 -1.571 -2.930 1.00 0.00 C ATOM 125 O LYS A 9 0.053 -0.532 -2.309 1.00 0.00 O ATOM 126 CB LYS A 9 0.810 -3.842 -2.402 1.00 0.00 C ATOM 127 CG LYS A 9 1.101 -3.593 -0.911 1.00 0.00 C ATOM 128 CD LYS A 9 0.479 -4.669 -0.012 1.00 0.00 C ATOM 129 CE LYS A 9 0.641 -4.262 1.458 1.00 0.00 C ATOM 130 NZ LYS A 9 -0.157 -5.130 2.355 1.00 0.00 N ATOM 0 H LYS A 9 2.334 -1.304 -2.400 1.00 0.00 H new ATOM 0 HA LYS A 9 0.763 -2.861 -4.312 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.190 -4.264 -2.503 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.510 -4.587 -2.781 1.00 0.00 H new ATOM 0 HG2 LYS A 9 2.179 -3.568 -0.752 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.714 -2.615 -0.625 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.577 -4.793 -0.252 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.961 -5.630 -0.190 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.693 -4.318 1.738 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.332 -3.224 1.585 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.024 -4.826 3.341 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -1.163 -5.057 2.103 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.155 -6.117 2.251 1.00 0.00 H new ATOM 144 N TRP A 10 -1.434 -1.915 -3.290 1.00 0.00 N ATOM 145 CA TRP A 10 -2.652 -1.255 -2.820 1.00 0.00 C ATOM 146 C TRP A 10 -3.100 -1.846 -1.478 1.00 0.00 C ATOM 147 O TRP A 10 -2.958 -3.042 -1.232 1.00 0.00 O ATOM 148 CB TRP A 10 -3.756 -1.394 -3.877 1.00 0.00 C ATOM 149 CG TRP A 10 -3.562 -0.533 -5.089 1.00 0.00 C ATOM 150 CD1 TRP A 10 -3.021 -0.917 -6.266 1.00 0.00 C ATOM 151 CD2 TRP A 10 -3.880 0.883 -5.242 1.00 0.00 C ATOM 152 NE1 TRP A 10 -2.954 0.169 -7.123 1.00 0.00 N ATOM 153 CE2 TRP A 10 -3.467 1.309 -6.535 1.00 0.00 C ATOM 154 CE3 TRP A 10 -4.470 1.853 -4.404 1.00 0.00 C ATOM 155 CZ2 TRP A 10 -3.611 2.635 -6.974 1.00 0.00 C ATOM 156 CZ3 TRP A 10 -4.641 3.182 -4.836 1.00 0.00 C ATOM 157 CH2 TRP A 10 -4.206 3.576 -6.113 1.00 0.00 C ATOM 0 H TRP A 10 -1.621 -2.683 -3.935 1.00 0.00 H new ATOM 0 HA TRP A 10 -2.448 -0.195 -2.666 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -3.813 -2.436 -4.191 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -4.714 -1.147 -3.420 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -2.691 -1.918 -6.502 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.574 0.132 -8.069 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -4.796 1.571 -3.414 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.271 2.928 -7.956 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.109 3.903 -4.182 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.328 4.600 -6.433 1.00 0.00 H new