USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 81 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 Single : A 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -8.099 6.491 -0.603 1.00 0.00 N ATOM 2 CA GLU A 1 -7.525 6.494 0.769 1.00 0.00 C ATOM 3 C GLU A 1 -7.807 5.178 1.487 1.00 0.00 C ATOM 4 O GLU A 1 -8.261 5.167 2.633 1.00 0.00 O ATOM 5 CB GLU A 1 -8.130 7.665 1.548 1.00 0.00 C ATOM 6 CG GLU A 1 -7.130 8.387 2.434 1.00 0.00 C ATOM 7 CD GLU A 1 -6.410 7.451 3.385 1.00 0.00 C ATOM 8 OE1 GLU A 1 -5.450 6.782 2.947 1.00 0.00 O ATOM 9 OE2 GLU A 1 -6.806 7.386 4.568 1.00 0.00 O ATOM 0 H1 GLU A 1 -7.892 7.398 -1.068 1.00 0.00 H new ATOM 0 H2 GLU A 1 -7.678 5.716 -1.154 1.00 0.00 H new ATOM 0 H3 GLU A 1 -9.129 6.357 -0.548 1.00 0.00 H new ATOM 0 HA GLU A 1 -6.443 6.606 0.705 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -8.558 8.377 0.843 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -8.949 7.296 2.165 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -6.398 8.897 1.808 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -7.648 9.155 3.009 1.00 0.00 H new ATOM 18 N GLU A 2 -7.535 4.069 0.808 1.00 0.00 N ATOM 19 CA GLU A 2 -7.760 2.747 1.382 1.00 0.00 C ATOM 20 C GLU A 2 -6.988 1.680 0.610 1.00 0.00 C ATOM 21 O GLU A 2 -7.515 0.605 0.321 1.00 0.00 O ATOM 22 CB GLU A 2 -9.253 2.416 1.381 1.00 0.00 C ATOM 23 CG GLU A 2 -9.612 1.222 2.252 1.00 0.00 C ATOM 24 CD GLU A 2 -10.907 0.560 1.826 1.00 0.00 C ATOM 25 OE1 GLU A 2 -10.897 -0.175 0.816 1.00 0.00 O ATOM 26 OE2 GLU A 2 -11.934 0.777 2.503 1.00 0.00 O ATOM 0 H GLU A 2 -7.159 4.059 -0.140 1.00 0.00 H new ATOM 0 HA GLU A 2 -7.399 2.757 2.410 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -9.810 3.287 1.726 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -9.572 2.218 0.358 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -8.804 0.491 2.212 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -9.698 1.546 3.289 1.00 0.00 H new ATOM 33 N LEU A 3 -5.738 1.984 0.278 1.00 0.00 N ATOM 34 CA LEU A 3 -4.894 1.053 -0.461 1.00 0.00 C ATOM 35 C LEU A 3 -4.371 -0.051 0.458 1.00 0.00 C ATOM 36 O LEU A 3 -3.987 0.210 1.598 1.00 0.00 O ATOM 37 CB LEU A 3 -3.722 1.795 -1.104 1.00 0.00 C ATOM 38 CG LEU A 3 -2.983 1.020 -2.195 1.00 0.00 C ATOM 39 CD1 LEU A 3 -3.807 0.976 -3.473 1.00 0.00 C ATOM 40 CD2 LEU A 3 -1.621 1.643 -2.462 1.00 0.00 C ATOM 0 H LEU A 3 -5.287 2.869 0.509 1.00 0.00 H new ATOM 0 HA LEU A 3 -5.498 0.595 -1.245 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -4.092 2.727 -1.530 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -3.009 2.062 -0.324 1.00 0.00 H new ATOM 0 HG LEU A 3 -2.834 -0.002 -1.847 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -3.264 0.420 -4.237 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -4.760 0.485 -3.275 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -3.989 1.992 -3.824 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -1.109 1.078 -3.241 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.751 2.675 -2.787 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -1.026 1.622 -1.549 1.00 0.00 H new ATOM 52 N PRO A 4 -4.347 -1.306 -0.027 1.00 0.00 N ATOM 53 CA PRO A 4 -3.866 -2.451 0.754 1.00 0.00 C ATOM 54 C PRO A 4 -2.516 -2.180 1.412 1.00 0.00 C ATOM 55 O PRO A 4 -2.190 -2.769 2.443 1.00 0.00 O ATOM 56 CB PRO A 4 -3.745 -3.584 -0.280 1.00 0.00 C ATOM 57 CG PRO A 4 -3.956 -2.945 -1.615 1.00 0.00 C ATOM 58 CD PRO A 4 -4.779 -1.716 -1.368 1.00 0.00 C ATOM 0 HA PRO A 4 -4.542 -2.687 1.576 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -2.766 -4.060 -0.225 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -4.488 -4.361 -0.097 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -3.003 -2.688 -2.078 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -4.468 -3.626 -2.295 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -4.585 -0.942 -2.111 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -5.847 -1.930 -1.402 1.00 0.00 H new ATOM 66 N TRP A 5 -1.737 -1.285 0.815 1.00 0.00 N ATOM 67 CA TRP A 5 -0.424 -0.938 1.349 1.00 0.00 C ATOM 68 C TRP A 5 -0.249 0.576 1.421 1.00 0.00 C ATOM 69 O TRP A 5 -0.814 1.315 0.614 1.00 0.00 O ATOM 70 CB TRP A 5 0.682 -1.550 0.487 1.00 0.00 C ATOM 71 CG TRP A 5 0.577 -1.190 -0.963 1.00 0.00 C ATOM 72 CD1 TRP A 5 1.010 -0.043 -1.554 1.00 0.00 C ATOM 73 CD2 TRP A 5 0.001 -1.983 -2.001 1.00 0.00 C ATOM 74 NE1 TRP A 5 0.739 -0.072 -2.901 1.00 0.00 N ATOM 75 CE2 TRP A 5 0.118 -1.256 -3.199 1.00 0.00 C ATOM 76 CE3 TRP A 5 -0.602 -3.236 -2.029 1.00 0.00 C ATOM 77 CZ2 TRP A 5 -0.349 -1.747 -4.416 1.00 0.00 C ATOM 78 CZ3 TRP A 5 -1.066 -3.726 -3.235 1.00 0.00 C ATOM 79 CH2 TRP A 5 -0.937 -2.983 -4.416 1.00 0.00 C ATOM 0 H TRP A 5 -1.991 -0.787 -0.038 1.00 0.00 H new ATOM 0 HA TRP A 5 -0.353 -1.344 2.358 1.00 0.00 H new ATOM 0 HB2 TRP A 5 1.650 -1.222 0.865 1.00 0.00 H new ATOM 0 HB3 TRP A 5 0.651 -2.635 0.587 1.00 0.00 H new ATOM 0 HD1 TRP A 5 1.496 0.772 -1.039 1.00 0.00 H new ATOM 0 HE1 TRP A 5 0.963 0.666 -3.568 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -0.706 -3.816 -1.124 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -0.251 -1.174 -5.326 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -1.536 -4.698 -3.268 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -1.308 -3.393 -5.343 1.00 0.00 H new ATOM 90 N ASP A 6 0.535 1.030 2.391 1.00 0.00 N ATOM 91 CA ASP A 6 0.783 2.456 2.570 1.00 0.00 C ATOM 92 C ASP A 6 2.200 2.821 2.137 1.00 0.00 C ATOM 93 O ASP A 6 3.151 2.680 2.905 1.00 0.00 O ATOM 94 CB ASP A 6 0.567 2.854 4.031 1.00 0.00 C ATOM 95 CG ASP A 6 -0.124 4.198 4.167 1.00 0.00 C ATOM 96 OD1 ASP A 6 -0.979 4.516 3.314 1.00 0.00 O ATOM 97 OD2 ASP A 6 0.191 4.931 5.128 1.00 0.00 O ATOM 0 H ASP A 6 1.010 0.431 3.066 1.00 0.00 H new ATOM 0 HA ASP A 6 0.078 3.002 1.943 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -0.030 2.090 4.529 1.00 0.00 H new ATOM 0 HB3 ASP A 6 1.529 2.890 4.541 1.00 0.00 H new ATOM 102 N GLU A 7 2.333 3.289 0.899 1.00 0.00 N ATOM 103 CA GLU A 7 3.633 3.674 0.362 1.00 0.00 C ATOM 104 C GLU A 7 4.590 2.487 0.357 1.00 0.00 C ATOM 105 O GLU A 7 5.491 2.396 1.192 1.00 0.00 O ATOM 106 CB GLU A 7 4.228 4.820 1.183 1.00 0.00 C ATOM 107 CG GLU A 7 3.660 6.183 0.822 1.00 0.00 C ATOM 108 CD GLU A 7 3.973 7.240 1.863 1.00 0.00 C ATOM 109 OE1 GLU A 7 5.171 7.482 2.122 1.00 0.00 O ATOM 110 OE2 GLU A 7 3.021 7.826 2.420 1.00 0.00 O ATOM 0 H GLU A 7 1.556 3.410 0.249 1.00 0.00 H new ATOM 0 HA GLU A 7 3.490 4.009 -0.666 1.00 0.00 H new ATOM 0 HB2 GLU A 7 4.049 4.629 2.241 1.00 0.00 H new ATOM 0 HB3 GLU A 7 5.308 4.836 1.040 1.00 0.00 H new ATOM 0 HG2 GLU A 7 4.063 6.497 -0.141 1.00 0.00 H new ATOM 0 HG3 GLU A 7 2.579 6.103 0.705 1.00 0.00 H new ATOM 117 N LEU A 8 4.392 1.577 -0.592 1.00 0.00 N ATOM 118 CA LEU A 8 5.238 0.396 -0.709 1.00 0.00 C ATOM 119 C LEU A 8 6.517 0.716 -1.475 1.00 0.00 C ATOM 120 O LEU A 8 7.568 0.129 -1.220 1.00 0.00 O ATOM 121 CB LEU A 8 4.480 -0.734 -1.409 1.00 0.00 C ATOM 122 CG LEU A 8 4.868 -2.146 -0.966 1.00 0.00 C ATOM 123 CD1 LEU A 8 3.978 -2.610 0.176 1.00 0.00 C ATOM 124 CD2 LEU A 8 4.784 -3.113 -2.136 1.00 0.00 C ATOM 0 H LEU A 8 3.652 1.636 -1.291 1.00 0.00 H new ATOM 0 HA LEU A 8 5.509 0.074 0.296 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.413 -0.596 -1.237 1.00 0.00 H new ATOM 0 HB3 LEU A 8 4.643 -0.649 -2.483 1.00 0.00 H new ATOM 0 HG LEU A 8 5.898 -2.125 -0.611 1.00 0.00 H new ATOM 0 HD11 LEU A 8 4.269 -3.616 0.478 1.00 0.00 H new ATOM 0 HD12 LEU A 8 4.088 -1.931 1.022 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.939 -2.616 -0.152 1.00 0.00 H new ATOM 0 HD21 LEU A 8 5.063 -4.112 -1.803 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.764 -3.131 -2.521 1.00 0.00 H new ATOM 0 HD23 LEU A 8 5.464 -2.790 -2.924 1.00 0.00 H new ATOM 136 N ASP A 9 6.419 1.650 -2.415 1.00 0.00 N ATOM 137 CA ASP A 9 7.567 2.049 -3.220 1.00 0.00 C ATOM 138 C ASP A 9 7.715 3.567 -3.241 1.00 0.00 C ATOM 139 O ASP A 9 8.180 4.142 -4.226 1.00 0.00 O ATOM 140 CB ASP A 9 7.426 1.518 -4.648 1.00 0.00 C ATOM 141 CG ASP A 9 8.761 1.142 -5.260 1.00 0.00 C ATOM 142 OD1 ASP A 9 9.695 0.821 -4.496 1.00 0.00 O ATOM 143 OD2 ASP A 9 8.872 1.173 -6.504 1.00 0.00 O ATOM 0 H ASP A 9 5.556 2.145 -2.638 1.00 0.00 H new ATOM 0 HA ASP A 9 8.462 1.621 -2.768 1.00 0.00 H new ATOM 0 HB2 ASP A 9 6.772 0.646 -4.645 1.00 0.00 H new ATOM 0 HB3 ASP A 9 6.945 2.275 -5.268 1.00 0.00 H new ATOM 148 N LEU A 10 7.316 4.211 -2.150 1.00 0.00 N ATOM 149 CA LEU A 10 7.401 5.663 -2.042 1.00 0.00 C ATOM 150 C LEU A 10 6.552 6.339 -3.114 1.00 0.00 C ATOM 151 O LEU A 10 6.885 7.423 -3.593 1.00 0.00 O ATOM 152 CB LEU A 10 8.859 6.119 -2.162 1.00 0.00 C ATOM 153 CG LEU A 10 9.312 7.123 -1.101 1.00 0.00 C ATOM 154 CD1 LEU A 10 10.767 7.507 -1.318 1.00 0.00 C ATOM 155 CD2 LEU A 10 8.423 8.355 -1.121 1.00 0.00 C ATOM 0 H LEU A 10 6.930 3.750 -1.326 1.00 0.00 H new ATOM 0 HA LEU A 10 7.016 5.954 -1.065 1.00 0.00 H new ATOM 0 HB2 LEU A 10 9.504 5.242 -2.109 1.00 0.00 H new ATOM 0 HB3 LEU A 10 9.005 6.563 -3.147 1.00 0.00 H new ATOM 0 HG LEU A 10 9.225 6.654 -0.121 1.00 0.00 H new ATOM 0 HD11 LEU A 10 11.072 8.222 -0.554 1.00 0.00 H new ATOM 0 HD12 LEU A 10 11.392 6.616 -1.252 1.00 0.00 H new ATOM 0 HD13 LEU A 10 10.881 7.958 -2.304 1.00 0.00 H new ATOM 0 HD21 LEU A 10 8.759 9.059 -0.360 1.00 0.00 H new ATOM 0 HD22 LEU A 10 8.478 8.827 -2.102 1.00 0.00 H new ATOM 0 HD23 LEU A 10 7.393 8.064 -0.916 1.00 0.00 H new ATOM 167 N GLY A 11 5.453 5.691 -3.487 1.00 0.00 N ATOM 168 CA GLY A 11 4.573 6.243 -4.499 1.00 0.00 C ATOM 169 C GLY A 11 4.714 5.543 -5.835 1.00 0.00 C ATOM 170 O GLY A 11 4.410 4.333 -5.905 1.00 0.00 O ATOM 171 OXT GLY A 11 5.124 6.203 -6.812 1.00 0.00 O ATOM 0 H GLY A 11 5.156 4.793 -3.106 1.00 0.00 H new ATOM 0 HA2 GLY A 11 3.540 6.166 -4.159 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.789 7.304 -4.624 1.00 0.00 H new TER 175 GLY A 11