USER MOD reduce.3.24.130724 H: found=0, std=0, add=61, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 61 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 6 THR OG1 : rot -28:sc= 0.271! USER MOD Set 1.2: A 8 THR OG1 : rot 180:sc= -0.643 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 TYR OH : rot 2:sc= -3.81! USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.477 -0.565 2.108 1.00 0.00 N ATOM 2 CA GLY A 1 -7.446 0.444 2.482 1.00 0.00 C ATOM 3 C GLY A 1 -6.101 0.059 1.866 1.00 0.00 C ATOM 4 O GLY A 1 -5.311 -0.645 2.464 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.391 -0.300 2.529 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.569 -0.600 1.073 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.191 -1.501 2.461 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.747 1.432 2.134 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.357 0.502 3.567 1.00 0.00 H new ATOM 10 N TYR A 2 -5.835 0.515 0.673 1.00 0.00 N ATOM 11 CA TYR A 2 -4.540 0.178 0.017 1.00 0.00 C ATOM 12 C TYR A 2 -3.415 0.967 0.687 1.00 0.00 C ATOM 13 O TYR A 2 -3.544 2.144 0.953 1.00 0.00 O ATOM 14 CB TYR A 2 -4.614 0.544 -1.468 1.00 0.00 C ATOM 15 CG TYR A 2 -3.274 0.304 -2.121 1.00 0.00 C ATOM 16 CD1 TYR A 2 -2.829 -1.005 -2.364 1.00 0.00 C ATOM 17 CD2 TYR A 2 -2.479 1.395 -2.493 1.00 0.00 C ATOM 18 CE1 TYR A 2 -1.589 -1.216 -2.980 1.00 0.00 C ATOM 19 CE2 TYR A 2 -1.240 1.181 -3.107 1.00 0.00 C ATOM 20 CZ TYR A 2 -0.795 -0.123 -3.350 1.00 0.00 C ATOM 21 OH TYR A 2 0.424 -0.331 -3.961 1.00 0.00 O ATOM 0 H TYR A 2 -6.459 1.107 0.124 1.00 0.00 H new ATOM 0 HA TYR A 2 -4.343 -0.889 0.116 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -5.381 -0.053 -1.961 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -4.902 1.589 -1.580 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -3.441 -1.847 -2.077 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -2.822 2.402 -2.306 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -1.245 -2.222 -3.170 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -0.627 2.023 -3.393 1.00 0.00 H new ATOM 0 HH TYR A 2 0.564 -1.292 -4.092 1.00 0.00 H new ATOM 31 N ASP A 3 -2.314 0.326 0.964 1.00 0.00 N ATOM 32 CA ASP A 3 -1.181 1.038 1.619 1.00 0.00 C ATOM 33 C ASP A 3 -0.189 1.505 0.547 1.00 0.00 C ATOM 34 O ASP A 3 0.496 0.696 -0.046 1.00 0.00 O ATOM 35 CB ASP A 3 -0.474 0.081 2.580 1.00 0.00 C ATOM 36 CG ASP A 3 -0.120 0.821 3.871 1.00 0.00 C ATOM 37 OD1 ASP A 3 -0.012 2.035 3.824 1.00 0.00 O ATOM 38 OD2 ASP A 3 0.037 0.162 4.885 1.00 0.00 O ATOM 0 H ASP A 3 -2.149 -0.661 0.765 1.00 0.00 H new ATOM 0 HA ASP A 3 -1.557 1.900 2.170 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -1.118 -0.770 2.801 1.00 0.00 H new ATOM 0 HB3 ASP A 3 0.429 -0.315 2.116 1.00 0.00 H new ATOM 43 N PRO A 4 -0.136 2.796 0.330 1.00 0.00 N ATOM 44 CA PRO A 4 0.769 3.390 -0.667 1.00 0.00 C ATOM 45 C PRO A 4 2.199 3.435 -0.121 1.00 0.00 C ATOM 46 O PRO A 4 3.159 3.384 -0.863 1.00 0.00 O ATOM 47 CB PRO A 4 0.210 4.799 -0.870 1.00 0.00 C ATOM 48 CG PRO A 4 -0.609 5.130 0.400 1.00 0.00 C ATOM 49 CD PRO A 4 -0.966 3.782 1.054 1.00 0.00 C ATOM 0 HA PRO A 4 0.817 2.825 -1.598 1.00 0.00 H new ATOM 0 HB2 PRO A 4 1.015 5.520 -1.012 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -0.418 4.843 -1.760 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -0.031 5.752 1.083 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -1.510 5.689 0.146 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -0.741 3.785 2.121 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -2.028 3.559 0.953 1.00 0.00 H new ATOM 57 N GLU A 5 2.347 3.524 1.174 1.00 0.00 N ATOM 58 CA GLU A 5 3.715 3.565 1.762 1.00 0.00 C ATOM 59 C GLU A 5 4.525 2.386 1.220 1.00 0.00 C ATOM 60 O GLU A 5 5.604 2.552 0.686 1.00 0.00 O ATOM 61 CB GLU A 5 3.621 3.459 3.286 1.00 0.00 C ATOM 62 CG GLU A 5 3.506 4.859 3.891 1.00 0.00 C ATOM 63 CD GLU A 5 4.027 4.836 5.330 1.00 0.00 C ATOM 64 OE1 GLU A 5 4.862 3.995 5.623 1.00 0.00 O ATOM 65 OE2 GLU A 5 3.582 5.657 6.113 1.00 0.00 O ATOM 0 H GLU A 5 1.582 3.570 1.847 1.00 0.00 H new ATOM 0 HA GLU A 5 4.202 4.503 1.495 1.00 0.00 H new ATOM 0 HB2 GLU A 5 2.756 2.858 3.566 1.00 0.00 H new ATOM 0 HB3 GLU A 5 4.502 2.952 3.681 1.00 0.00 H new ATOM 0 HG2 GLU A 5 4.078 5.572 3.297 1.00 0.00 H new ATOM 0 HG3 GLU A 5 2.468 5.190 3.874 1.00 0.00 H new ATOM 72 N THR A 6 4.007 1.196 1.349 1.00 0.00 N ATOM 73 CA THR A 6 4.738 0.004 0.838 1.00 0.00 C ATOM 74 C THR A 6 4.155 -0.405 -0.517 1.00 0.00 C ATOM 75 O THR A 6 4.673 -1.272 -1.192 1.00 0.00 O ATOM 76 CB THR A 6 4.587 -1.152 1.831 1.00 0.00 C ATOM 77 OG1 THR A 6 5.154 -2.329 1.276 1.00 0.00 O ATOM 78 CG2 THR A 6 3.105 -1.385 2.128 1.00 0.00 C ATOM 0 H THR A 6 3.107 0.998 1.787 1.00 0.00 H new ATOM 0 HA THR A 6 5.795 0.245 0.722 1.00 0.00 H new ATOM 0 HB THR A 6 5.104 -0.903 2.758 1.00 0.00 H new ATOM 0 HG1 THR A 6 5.105 -2.286 0.298 1.00 0.00 H new ATOM 0 HG21 THR A 6 3.001 -2.208 2.835 1.00 0.00 H new ATOM 0 HG22 THR A 6 2.673 -0.481 2.558 1.00 0.00 H new ATOM 0 HG23 THR A 6 2.583 -1.632 1.204 1.00 0.00 H new ATOM 86 N GLY A 7 3.080 0.218 -0.924 1.00 0.00 N ATOM 87 CA GLY A 7 2.465 -0.129 -2.236 1.00 0.00 C ATOM 88 C GLY A 7 1.805 -1.506 -2.150 1.00 0.00 C ATOM 89 O GLY A 7 1.777 -2.250 -3.110 1.00 0.00 O ATOM 0 H GLY A 7 2.602 0.953 -0.403 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.725 0.623 -2.511 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.226 -0.128 -3.016 1.00 0.00 H new ATOM 93 N THR A 8 1.273 -1.855 -1.010 1.00 0.00 N ATOM 94 CA THR A 8 0.617 -3.185 -0.881 1.00 0.00 C ATOM 95 C THR A 8 -0.326 -3.191 0.321 1.00 0.00 C ATOM 96 O THR A 8 -0.175 -2.425 1.252 1.00 0.00 O ATOM 97 CB THR A 8 1.688 -4.263 -0.697 1.00 0.00 C ATOM 98 OG1 THR A 8 2.961 -3.720 -1.017 1.00 0.00 O ATOM 99 CG2 THR A 8 1.388 -5.446 -1.619 1.00 0.00 C ATOM 0 H THR A 8 1.265 -1.280 -0.168 1.00 0.00 H new ATOM 0 HA THR A 8 0.041 -3.389 -1.784 1.00 0.00 H new ATOM 0 HB THR A 8 1.688 -4.605 0.338 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.649 -4.408 -0.899 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.151 -6.213 -1.487 1.00 0.00 H new ATOM 0 HG22 THR A 8 0.411 -5.861 -1.372 1.00 0.00 H new ATOM 0 HG23 THR A 8 1.388 -5.109 -2.655 1.00 0.00 H new ATOM 107 N TRP A 9 -1.300 -4.057 0.301 1.00 0.00 N ATOM 108 CA TRP A 9 -2.268 -4.135 1.424 1.00 0.00 C ATOM 109 C TRP A 9 -1.569 -4.678 2.673 1.00 0.00 C ATOM 110 O TRP A 9 -1.867 -4.283 3.784 1.00 0.00 O ATOM 111 CB TRP A 9 -3.397 -5.085 1.026 1.00 0.00 C ATOM 112 CG TRP A 9 -3.777 -4.842 -0.402 1.00 0.00 C ATOM 113 CD1 TRP A 9 -3.313 -5.534 -1.467 1.00 0.00 C ATOM 114 CD2 TRP A 9 -4.694 -3.852 -0.931 1.00 0.00 C ATOM 115 NE1 TRP A 9 -3.897 -5.031 -2.617 1.00 0.00 N ATOM 116 CE2 TRP A 9 -4.759 -3.991 -2.335 1.00 0.00 C ATOM 117 CE3 TRP A 9 -5.468 -2.859 -0.326 1.00 0.00 C ATOM 118 CZ2 TRP A 9 -5.572 -3.167 -3.113 1.00 0.00 C ATOM 119 CZ3 TRP A 9 -6.289 -2.023 -1.101 1.00 0.00 C ATOM 120 CH2 TRP A 9 -6.342 -2.178 -2.494 1.00 0.00 C ATOM 0 H TRP A 9 -1.466 -4.721 -0.455 1.00 0.00 H new ATOM 0 HA TRP A 9 -2.665 -3.143 1.640 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -3.079 -6.119 1.157 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -4.260 -4.932 1.674 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -2.603 -6.347 -1.427 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -3.713 -5.385 -3.556 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -5.435 -2.733 0.746 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -5.606 -3.292 -4.185 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -6.882 -1.258 -0.622 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -6.976 -1.535 -3.087 1.00 0.00 H new ATOM 131 N GLY A 10 -0.647 -5.584 2.502 1.00 0.00 N ATOM 132 CA GLY A 10 0.066 -6.155 3.681 1.00 0.00 C ATOM 133 C GLY A 10 1.343 -5.359 3.947 1.00 0.00 C ATOM 134 O GLY A 10 2.107 -5.172 3.014 1.00 0.00 O ATOM 135 OXT GLY A 10 1.538 -4.950 5.080 1.00 0.00 O ATOM 0 H GLY A 10 -0.356 -5.954 1.597 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.581 -6.127 4.558 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.310 -7.202 3.499 1.00 0.00 H new TER 139 GLY A 10