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= -0.49 K(o=-0.54,f=-3.9!) USER MOD Set 1.2: A 7 THR OG1 : rot 180:sc= -0.0518 USER MOD Single : A 2 THR OG1 : rot -23:sc= 0.167 USER MOD Single : A 9 LYS NZ :NH3+ -162:sc= -0.012 (180deg=-0.156) USER MOD ----------------------------------------------------------------- ATOM 25 N THR A 2 -5.837 2.738 -1.069 1.00 0.00 N ATOM 26 CA THR A 2 -4.667 3.595 -0.846 1.00 0.00 C ATOM 27 C THR A 2 -3.408 2.887 -1.348 1.00 0.00 C ATOM 28 O THR A 2 -3.138 1.748 -0.982 1.00 0.00 O ATOM 29 CB THR A 2 -4.537 3.965 0.643 1.00 0.00 C ATOM 30 OG1 THR A 2 -4.644 2.825 1.466 1.00 0.00 O ATOM 31 CG2 THR A 2 -5.613 4.963 1.074 1.00 0.00 C ATOM 0 HA THR A 2 -4.794 4.522 -1.405 1.00 0.00 H new ATOM 0 HB THR A 2 -3.552 4.417 0.759 1.00 0.00 H new ATOM 0 HG1 THR A 2 -5.125 2.119 0.986 1.00 0.00 H new ATOM 0 HG21 THR A 2 -5.488 5.199 2.131 1.00 0.00 H new ATOM 0 HG22 THR A 2 -5.520 5.875 0.485 1.00 0.00 H new ATOM 0 HG23 THR A 2 -6.599 4.527 0.914 1.00 0.00 H new ATOM 39 N TRP A 3 -2.649 3.510 -2.254 1.00 0.00 N ATOM 40 CA TRP A 3 -1.375 2.942 -2.702 1.00 0.00 C ATOM 41 C TRP A 3 -0.310 3.115 -1.612 1.00 0.00 C ATOM 42 O TRP A 3 -0.248 4.165 -0.974 1.00 0.00 O ATOM 43 CB TRP A 3 -0.935 3.613 -4.006 1.00 0.00 C ATOM 44 CG TRP A 3 0.387 3.146 -4.531 1.00 0.00 C ATOM 45 CD1 TRP A 3 1.518 3.884 -4.555 1.00 0.00 C ATOM 46 CD2 TRP A 3 0.741 1.854 -5.113 1.00 0.00 C ATOM 47 NE1 TRP A 3 2.548 3.141 -5.100 1.00 0.00 N ATOM 48 CE2 TRP A 3 2.117 1.889 -5.484 1.00 0.00 C ATOM 49 CE3 TRP A 3 0.034 0.663 -5.383 1.00 0.00 C ATOM 50 CZ2 TRP A 3 2.753 0.810 -6.115 1.00 0.00 C ATOM 51 CZ3 TRP A 3 0.659 -0.426 -6.019 1.00 0.00 C ATOM 52 CH2 TRP A 3 2.011 -0.350 -6.394 1.00 0.00 C ATOM 0 H TRP A 3 -2.892 4.400 -2.688 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.502 1.876 -2.889 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.696 3.435 -4.766 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.888 4.690 -3.847 1.00 0.00 H new ATOM 0 HD1 TRP A 3 1.604 4.901 -4.202 1.00 0.00 H new ATOM 0 HE1 TRP A 3 3.506 3.476 -5.205 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -1.004 0.586 -5.097 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 3.798 0.870 -6.382 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 0.096 -1.325 -6.220 1.00 0.00 H new ATOM 0 HH2 TRP A 3 2.480 -1.183 -6.897 1.00 0.00 H new ATOM 63 N ASN A 4 0.553 2.109 -1.435 1.00 0.00 N ATOM 64 CA ASN A 4 1.665 2.141 -0.491 1.00 0.00 C ATOM 65 C ASN A 4 3.020 2.056 -1.229 1.00 0.00 C ATOM 66 O ASN A 4 3.533 0.949 -1.436 1.00 0.00 O ATOM 67 CB ASN A 4 1.473 1.027 0.552 1.00 0.00 C ATOM 68 CG ASN A 4 2.612 0.996 1.560 1.00 0.00 C ATOM 69 OD1 ASN A 4 3.432 1.897 1.650 1.00 0.00 O ATOM 70 ND2 ASN A 4 2.727 -0.073 2.323 1.00 0.00 N ATOM 0 H ASN A 4 0.493 1.234 -1.956 1.00 0.00 H new ATOM 0 HA ASN A 4 1.677 3.093 0.040 1.00 0.00 H new ATOM 0 HB2 ASN A 4 0.529 1.177 1.075 1.00 0.00 H new ATOM 0 HB3 ASN A 4 1.408 0.063 0.047 1.00 0.00 H new ATOM 0 HD21 ASN A 4 3.499 -0.146 2.986 1.00 0.00 H new ATOM 0 HD22 ASN A 4 2.044 -0.827 2.250 1.00 0.00 H new ATOM 77 N PRO A 5 3.637 3.203 -1.594 1.00 0.00 N ATOM 78 CA PRO A 5 4.949 3.243 -2.243 1.00 0.00 C ATOM 79 C PRO A 5 6.068 2.532 -1.469 1.00 0.00 C ATOM 80 O PRO A 5 7.019 2.067 -2.091 1.00 0.00 O ATOM 81 CB PRO A 5 5.302 4.727 -2.408 1.00 0.00 C ATOM 82 CG PRO A 5 3.970 5.459 -2.304 1.00 0.00 C ATOM 83 CD PRO A 5 3.132 4.556 -1.402 1.00 0.00 C ATOM 0 HA PRO A 5 4.878 2.706 -3.189 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.996 5.057 -1.635 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.782 4.915 -3.368 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.092 6.453 -1.874 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.507 5.589 -3.282 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.220 4.859 -0.359 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.076 4.617 -1.664 1.00 0.00 H new ATOM 91 N ALA A 6 5.964 2.424 -0.135 1.00 0.00 N ATOM 92 CA ALA A 6 6.985 1.787 0.700 1.00 0.00 C ATOM 93 C ALA A 6 7.090 0.271 0.474 1.00 0.00 C ATOM 94 O ALA A 6 8.135 -0.316 0.749 1.00 0.00 O ATOM 95 CB ALA A 6 6.672 2.073 2.173 1.00 0.00 C ATOM 0 H ALA A 6 5.166 2.778 0.393 1.00 0.00 H new ATOM 0 HA ALA A 6 7.949 2.210 0.418 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.427 1.603 2.803 1.00 0.00 H new ATOM 0 HB2 ALA A 6 6.676 3.150 2.344 1.00 0.00 H new ATOM 0 HB3 ALA A 6 5.690 1.670 2.421 1.00 0.00 H new ATOM 101 N THR A 7 6.018 -0.362 -0.025 1.00 0.00 N ATOM 102 CA THR A 7 5.973 -1.805 -0.310 1.00 0.00 C ATOM 103 C THR A 7 5.625 -2.130 -1.762 1.00 0.00 C ATOM 104 O THR A 7 5.928 -3.233 -2.210 1.00 0.00 O ATOM 105 CB THR A 7 4.982 -2.537 0.608 1.00 0.00 C ATOM 106 OG1 THR A 7 3.674 -2.035 0.439 1.00 0.00 O ATOM 107 CG2 THR A 7 5.338 -2.436 2.090 1.00 0.00 C ATOM 0 H THR A 7 5.146 0.120 -0.245 1.00 0.00 H new ATOM 0 HA THR A 7 6.987 -2.156 -0.118 1.00 0.00 H new ATOM 0 HB THR A 7 5.039 -3.585 0.313 1.00 0.00 H new ATOM 0 HG1 THR A 7 3.060 -2.516 1.032 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.597 -2.975 2.680 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.323 -2.872 2.258 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.349 -1.388 2.391 1.00 0.00 H new ATOM 115 N GLY A 8 5.007 -1.198 -2.499 1.00 0.00 N ATOM 116 CA GLY A 8 4.605 -1.386 -3.889 1.00 0.00 C ATOM 117 C GLY A 8 3.296 -2.165 -4.046 1.00 0.00 C ATOM 118 O GLY A 8 3.162 -2.926 -5.003 1.00 0.00 O ATOM 0 H GLY A 8 4.770 -0.276 -2.134 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.497 -0.410 -4.363 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.398 -1.912 -4.420 1.00 0.00 H new ATOM 122 N LYS A 9 2.342 -2.009 -3.113 1.00 0.00 N ATOM 123 CA LYS A 9 1.009 -2.628 -3.188 1.00 0.00 C ATOM 124 C LYS A 9 -0.104 -1.619 -2.877 1.00 0.00 C ATOM 125 O LYS A 9 0.128 -0.569 -2.276 1.00 0.00 O ATOM 126 CB LYS A 9 0.900 -3.848 -2.249 1.00 0.00 C ATOM 127 CG LYS A 9 1.800 -5.050 -2.594 1.00 0.00 C ATOM 128 CD LYS A 9 3.243 -4.915 -2.075 1.00 0.00 C ATOM 129 CE LYS A 9 3.852 -6.235 -1.590 1.00 0.00 C ATOM 130 NZ LYS A 9 3.175 -6.736 -0.369 1.00 0.00 N ATOM 0 H LYS A 9 2.477 -1.443 -2.276 1.00 0.00 H new ATOM 0 HA LYS A 9 0.878 -2.971 -4.214 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.135 -3.523 -1.235 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.136 -4.186 -2.244 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.357 -5.955 -2.178 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.823 -5.176 -3.676 1.00 0.00 H new ATOM 0 HD2 LYS A 9 3.868 -4.507 -2.869 1.00 0.00 H new ATOM 0 HD3 LYS A 9 3.259 -4.196 -1.256 1.00 0.00 H new ATOM 0 HE2 LYS A 9 3.777 -6.982 -2.380 1.00 0.00 H new ATOM 0 HE3 LYS A 9 4.913 -6.093 -1.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 3.781 -7.438 0.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 2.997 -5.943 0.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 2.271 -7.179 -0.630 1.00 0.00 H new ATOM 144 N TRP A 10 -1.333 -1.978 -3.255 1.00 0.00 N ATOM 145 CA TRP A 10 -2.558 -1.308 -2.823 1.00 0.00 C ATOM 146 C TRP A 10 -3.005 -1.832 -1.454 1.00 0.00 C ATOM 147 O TRP A 10 -2.921 -3.024 -1.170 1.00 0.00 O ATOM 148 CB TRP A 10 -3.657 -1.515 -3.875 1.00 0.00 C ATOM 149 CG TRP A 10 -3.494 -0.674 -5.105 1.00 0.00 C ATOM 150 CD1 TRP A 10 -2.978 -1.074 -6.290 1.00 0.00 C ATOM 151 CD2 TRP A 10 -3.819 0.740 -5.269 1.00 0.00 C ATOM 152 NE1 TRP A 10 -2.949 -0.003 -7.165 1.00 0.00 N ATOM 153 CE2 TRP A 10 -3.461 1.140 -6.588 1.00 0.00 C ATOM 154 CE3 TRP A 10 -4.365 1.726 -4.423 1.00 0.00 C ATOM 155 CZ2 TRP A 10 -3.637 2.455 -7.046 1.00 0.00 C ATOM 156 CZ3 TRP A 10 -4.574 3.043 -4.877 1.00 0.00 C ATOM 157 CH2 TRP A 10 -4.205 3.409 -6.184 1.00 0.00 C ATOM 0 H TRP A 10 -1.506 -2.761 -3.885 1.00 0.00 H new ATOM 0 HA TRP A 10 -2.365 -0.240 -2.723 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -3.673 -2.565 -4.166 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -4.624 -1.294 -3.423 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -2.641 -2.075 -6.518 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.593 -0.053 -8.119 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -4.628 1.467 -3.408 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.340 2.730 -8.047 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.019 3.775 -4.219 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.358 4.422 -6.525 1.00 0.00 H new