USER MOD reduce.3.24.130724 H: found=0, std=0, add=67, rem=0, adj=4 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 :FLIP amide:sc= 0.211 F(o=0.71,f=1.3) USER MOD Set 1.2: A 7 THR OG1 : rot -86:sc= 1.13 USER MOD Single : A 2 THR OG1 : rot 44:sc= 0.145 USER MOD Single : A 9 LYS NZ :NH3+ -150:sc= 0 (180deg=-0.0131) USER MOD ----------------------------------------------------------------- ATOM 25 N THR A 2 -5.857 2.676 -0.943 1.00 0.00 N ATOM 26 CA THR A 2 -4.724 3.613 -0.896 1.00 0.00 C ATOM 27 C THR A 2 -3.457 2.892 -1.358 1.00 0.00 C ATOM 28 O THR A 2 -3.223 1.752 -0.962 1.00 0.00 O ATOM 29 CB THR A 2 -4.557 4.181 0.524 1.00 0.00 C ATOM 30 OG1 THR A 2 -5.777 4.753 0.944 1.00 0.00 O ATOM 31 CG2 THR A 2 -3.495 5.281 0.589 1.00 0.00 C ATOM 0 HA THR A 2 -4.913 4.453 -1.565 1.00 0.00 H new ATOM 0 HB THR A 2 -4.251 3.353 1.163 1.00 0.00 H new ATOM 0 HG1 THR A 2 -6.517 4.156 0.707 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.415 5.649 1.612 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.533 4.877 0.272 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.779 6.101 -0.071 1.00 0.00 H new ATOM 39 N TRP A 3 -2.662 3.502 -2.242 1.00 0.00 N ATOM 40 CA TRP A 3 -1.391 2.923 -2.683 1.00 0.00 C ATOM 41 C TRP A 3 -0.316 3.133 -1.611 1.00 0.00 C ATOM 42 O TRP A 3 -0.241 4.211 -1.022 1.00 0.00 O ATOM 43 CB TRP A 3 -0.962 3.561 -4.009 1.00 0.00 C ATOM 44 CG TRP A 3 0.361 3.086 -4.530 1.00 0.00 C ATOM 45 CD1 TRP A 3 1.504 3.805 -4.528 1.00 0.00 C ATOM 46 CD2 TRP A 3 0.703 1.802 -5.133 1.00 0.00 C ATOM 47 NE1 TRP A 3 2.532 3.052 -5.063 1.00 0.00 N ATOM 48 CE2 TRP A 3 2.090 1.809 -5.463 1.00 0.00 C ATOM 49 CE3 TRP A 3 -0.024 0.639 -5.452 1.00 0.00 C ATOM 50 CZ2 TRP A 3 2.723 0.718 -6.079 1.00 0.00 C ATOM 51 CZ3 TRP A 3 0.590 -0.453 -6.095 1.00 0.00 C ATOM 52 CH2 TRP A 3 1.961 -0.418 -6.403 1.00 0.00 C ATOM 0 H TRP A 3 -2.879 4.403 -2.668 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.519 1.851 -2.836 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.727 3.359 -4.759 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.920 4.643 -3.880 1.00 0.00 H new ATOM 0 HD1 TRP A 3 1.600 4.817 -4.163 1.00 0.00 H new ATOM 0 HE1 TRP A 3 3.496 3.375 -5.151 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -1.072 0.583 -5.199 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 3.779 0.751 -6.301 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 0.004 -1.323 -6.353 1.00 0.00 H new ATOM 0 HH2 TRP A 3 2.428 -1.262 -6.888 1.00 0.00 H new ATOM 63 N ASN A 4 0.545 2.131 -1.397 1.00 0.00 N ATOM 64 CA ASN A 4 1.673 2.220 -0.475 1.00 0.00 C ATOM 65 C ASN A 4 3.012 2.092 -1.228 1.00 0.00 C ATOM 66 O ASN A 4 3.490 0.967 -1.417 1.00 0.00 O ATOM 67 CB ASN A 4 1.513 1.176 0.640 1.00 0.00 C ATOM 68 CG ASN A 4 2.582 1.358 1.709 1.00 0.00 C ATOM 69 OD1 ASN A 4 3.105 0.289 2.267 1.00 0.00 O flip ATOM 70 ND2 ASN A 4 2.991 2.461 2.032 1.00 0.00 N flip ATOM 0 H ASN A 4 0.473 1.228 -1.866 1.00 0.00 H new ATOM 0 HA ASN A 4 1.683 3.203 -0.005 1.00 0.00 H new ATOM 0 HB2 ASN A 4 0.524 1.266 1.089 1.00 0.00 H new ATOM 0 HB3 ASN A 4 1.581 0.173 0.218 1.00 0.00 H new ATOM 0 HD21 ASN A 4 2.593 3.298 1.606 1.00 0.00 H new ATOM 0 HD22 ASN A 4 3.731 2.547 2.728 1.00 0.00 H new ATOM 77 N PRO A 5 3.645 3.215 -1.640 1.00 0.00 N ATOM 78 CA PRO A 5 4.944 3.212 -2.317 1.00 0.00 C ATOM 79 C PRO A 5 6.044 2.465 -1.554 1.00 0.00 C ATOM 80 O PRO A 5 6.929 1.891 -2.180 1.00 0.00 O ATOM 81 CB PRO A 5 5.336 4.685 -2.496 1.00 0.00 C ATOM 82 CG PRO A 5 4.020 5.449 -2.400 1.00 0.00 C ATOM 83 CD PRO A 5 3.171 4.583 -1.473 1.00 0.00 C ATOM 0 HA PRO A 5 4.847 2.680 -3.263 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.037 5.005 -1.725 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.822 4.852 -3.457 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.166 6.449 -1.993 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.553 5.568 -3.378 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.274 4.906 -0.437 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.114 4.662 -1.728 1.00 0.00 H new ATOM 91 N ALA A 6 5.977 2.446 -0.215 1.00 0.00 N ATOM 92 CA ALA A 6 6.967 1.800 0.644 1.00 0.00 C ATOM 93 C ALA A 6 7.021 0.271 0.472 1.00 0.00 C ATOM 94 O ALA A 6 8.092 -0.315 0.610 1.00 0.00 O ATOM 95 CB ALA A 6 6.658 2.172 2.098 1.00 0.00 C ATOM 0 H ALA A 6 5.219 2.888 0.305 1.00 0.00 H new ATOM 0 HA ALA A 6 7.954 2.160 0.353 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.386 1.699 2.757 1.00 0.00 H new ATOM 0 HB2 ALA A 6 6.711 3.254 2.216 1.00 0.00 H new ATOM 0 HB3 ALA A 6 5.657 1.827 2.357 1.00 0.00 H new ATOM 101 N THR A 7 5.884 -0.372 0.159 1.00 0.00 N ATOM 102 CA THR A 7 5.802 -1.822 -0.101 1.00 0.00 C ATOM 103 C THR A 7 5.497 -2.164 -1.560 1.00 0.00 C ATOM 104 O THR A 7 5.679 -3.312 -1.952 1.00 0.00 O ATOM 105 CB THR A 7 4.752 -2.511 0.789 1.00 0.00 C ATOM 106 OG1 THR A 7 3.471 -1.932 0.620 1.00 0.00 O ATOM 107 CG2 THR A 7 5.110 -2.465 2.274 1.00 0.00 C ATOM 0 H THR A 7 4.985 0.104 0.078 1.00 0.00 H new ATOM 0 HA THR A 7 6.797 -2.197 0.139 1.00 0.00 H new ATOM 0 HB THR A 7 4.738 -3.552 0.467 1.00 0.00 H new ATOM 0 HG1 THR A 7 3.381 -1.158 1.214 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.333 -2.966 2.851 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.063 -2.969 2.434 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.189 -1.427 2.597 1.00 0.00 H new ATOM 115 N GLY A 8 5.003 -1.207 -2.356 1.00 0.00 N ATOM 116 CA GLY A 8 4.687 -1.406 -3.769 1.00 0.00 C ATOM 117 C GLY A 8 3.366 -2.141 -4.007 1.00 0.00 C ATOM 118 O GLY A 8 3.293 -2.964 -4.917 1.00 0.00 O ATOM 0 H GLY A 8 4.810 -0.261 -2.028 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.646 -0.435 -4.263 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.495 -1.969 -4.237 1.00 0.00 H new ATOM 122 N LYS A 9 2.327 -1.870 -3.198 1.00 0.00 N ATOM 123 CA LYS A 9 0.988 -2.452 -3.386 1.00 0.00 C ATOM 124 C LYS A 9 -0.140 -1.535 -2.902 1.00 0.00 C ATOM 125 O LYS A 9 0.089 -0.589 -2.145 1.00 0.00 O ATOM 126 CB LYS A 9 0.932 -3.858 -2.758 1.00 0.00 C ATOM 127 CG LYS A 9 1.024 -3.912 -1.221 1.00 0.00 C ATOM 128 CD LYS A 9 1.959 -5.046 -0.753 1.00 0.00 C ATOM 129 CE LYS A 9 1.559 -5.639 0.603 1.00 0.00 C ATOM 130 NZ LYS A 9 0.353 -6.494 0.479 1.00 0.00 N ATOM 0 H LYS A 9 2.392 -1.242 -2.397 1.00 0.00 H new ATOM 0 HA LYS A 9 0.815 -2.554 -4.457 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.001 -4.335 -3.064 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.746 -4.453 -3.173 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.390 -2.957 -0.843 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.030 -4.061 -0.800 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.962 -5.838 -1.502 1.00 0.00 H new ATOM 0 HD3 LYS A 9 2.978 -4.665 -0.689 1.00 0.00 H new ATOM 0 HE2 LYS A 9 2.385 -6.226 1.004 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.366 -4.834 1.312 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.184 -6.467 1.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.244 -6.142 -0.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.641 -7.473 0.278 1.00 0.00 H new ATOM 144 N TRP A 10 -1.366 -1.838 -3.335 1.00 0.00 N ATOM 145 CA TRP A 10 -2.594 -1.207 -2.853 1.00 0.00 C ATOM 146 C TRP A 10 -3.035 -1.820 -1.516 1.00 0.00 C ATOM 147 O TRP A 10 -2.966 -3.034 -1.323 1.00 0.00 O ATOM 148 CB TRP A 10 -3.702 -1.353 -3.908 1.00 0.00 C ATOM 149 CG TRP A 10 -3.580 -0.449 -5.098 1.00 0.00 C ATOM 150 CD1 TRP A 10 -3.088 -0.783 -6.313 1.00 0.00 C ATOM 151 CD2 TRP A 10 -3.966 0.956 -5.199 1.00 0.00 C ATOM 152 NE1 TRP A 10 -3.103 0.328 -7.139 1.00 0.00 N ATOM 153 CE2 TRP A 10 -3.636 1.429 -6.502 1.00 0.00 C ATOM 154 CE3 TRP A 10 -4.559 1.880 -4.315 1.00 0.00 C ATOM 155 CZ2 TRP A 10 -3.862 2.757 -6.899 1.00 0.00 C ATOM 156 CZ3 TRP A 10 -4.818 3.208 -4.706 1.00 0.00 C ATOM 157 CH2 TRP A 10 -4.461 3.649 -5.993 1.00 0.00 C ATOM 0 H TRP A 10 -1.535 -2.547 -4.049 1.00 0.00 H new ATOM 0 HA TRP A 10 -2.401 -0.147 -2.687 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -3.714 -2.386 -4.257 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -4.663 -1.167 -3.429 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -2.738 -1.765 -6.595 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.762 0.332 -8.100 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -4.820 1.563 -3.316 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.579 3.088 -7.887 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.292 3.890 -4.016 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.647 4.672 -6.285 1.00 0.00 H new