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 -9.570 6.282 -1.238 1.00 0.00 N ATOM 2 CA GLU A 1 -8.259 5.767 -1.714 1.00 0.00 C ATOM 3 C GLU A 1 -7.721 4.684 -0.784 1.00 0.00 C ATOM 4 O GLU A 1 -6.692 4.864 -0.133 1.00 0.00 O ATOM 5 CB GLU A 1 -7.276 6.937 -1.790 1.00 0.00 C ATOM 6 CG GLU A 1 -6.063 6.656 -2.662 1.00 0.00 C ATOM 7 CD GLU A 1 -5.401 7.925 -3.166 1.00 0.00 C ATOM 8 OE1 GLU A 1 -4.670 8.564 -2.381 1.00 0.00 O ATOM 9 OE2 GLU A 1 -5.615 8.278 -4.344 1.00 0.00 O ATOM 0 H1 GLU A 1 -9.912 7.017 -1.890 1.00 0.00 H new ATOM 0 H2 GLU A 1 -10.258 5.503 -1.204 1.00 0.00 H new ATOM 0 H3 GLU A 1 -9.459 6.687 -0.287 1.00 0.00 H new ATOM 0 HA GLU A 1 -8.386 5.318 -2.699 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -7.796 7.813 -2.177 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -6.940 7.184 -0.783 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -5.338 6.074 -2.093 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -6.365 6.045 -3.513 1.00 0.00 H new ATOM 18 N GLU A 2 -8.423 3.556 -0.728 1.00 0.00 N ATOM 19 CA GLU A 2 -8.014 2.444 0.121 1.00 0.00 C ATOM 20 C GLU A 2 -7.033 1.536 -0.612 1.00 0.00 C ATOM 21 O GLU A 2 -7.422 0.766 -1.490 1.00 0.00 O ATOM 22 CB GLU A 2 -9.237 1.642 0.571 1.00 0.00 C ATOM 23 CG GLU A 2 -9.717 1.997 1.969 1.00 0.00 C ATOM 24 CD GLU A 2 -9.308 0.968 3.004 1.00 0.00 C ATOM 25 OE1 GLU A 2 -8.364 0.194 2.733 1.00 0.00 O ATOM 26 OE2 GLU A 2 -9.932 0.933 4.087 1.00 0.00 O ATOM 0 H GLU A 2 -9.277 3.389 -1.260 1.00 0.00 H new ATOM 0 HA GLU A 2 -7.515 2.852 1.000 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -10.050 1.808 -0.136 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -8.997 0.579 0.537 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -9.315 2.970 2.251 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -10.803 2.090 1.964 1.00 0.00 H new ATOM 33 N LEU A 3 -5.759 1.635 -0.249 1.00 0.00 N ATOM 34 CA LEU A 3 -4.720 0.824 -0.874 1.00 0.00 C ATOM 35 C LEU A 3 -4.149 -0.192 0.116 1.00 0.00 C ATOM 36 O LEU A 3 -3.936 0.125 1.286 1.00 0.00 O ATOM 37 CB LEU A 3 -3.599 1.720 -1.405 1.00 0.00 C ATOM 38 CG LEU A 3 -2.623 1.041 -2.367 1.00 0.00 C ATOM 39 CD1 LEU A 3 -3.249 0.892 -3.745 1.00 0.00 C ATOM 40 CD2 LEU A 3 -1.324 1.827 -2.451 1.00 0.00 C ATOM 0 H LEU A 3 -5.421 2.269 0.475 1.00 0.00 H new ATOM 0 HA LEU A 3 -5.169 0.280 -1.705 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -4.048 2.575 -1.911 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -3.036 2.111 -0.558 1.00 0.00 H new ATOM 0 HG LEU A 3 -2.398 0.046 -1.984 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -2.540 0.407 -4.416 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -4.152 0.286 -3.671 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -3.504 1.876 -4.137 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -0.641 1.329 -3.140 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.531 2.835 -2.810 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -0.867 1.881 -1.463 1.00 0.00 H new ATOM 52 N PRO A 4 -3.890 -1.430 -0.343 1.00 0.00 N ATOM 53 CA PRO A 4 -3.340 -2.492 0.506 1.00 0.00 C ATOM 54 C PRO A 4 -2.116 -2.030 1.292 1.00 0.00 C ATOM 55 O PRO A 4 -1.817 -2.564 2.360 1.00 0.00 O ATOM 56 CB PRO A 4 -2.954 -3.600 -0.490 1.00 0.00 C ATOM 57 CG PRO A 4 -3.092 -2.993 -1.848 1.00 0.00 C ATOM 58 CD PRO A 4 -4.107 -1.898 -1.716 1.00 0.00 C ATOM 0 HA PRO A 4 -4.058 -2.817 1.259 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -1.934 -3.943 -0.317 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -3.605 -4.467 -0.381 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -2.138 -2.599 -2.197 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -3.415 -3.737 -2.576 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -3.946 -1.105 -2.446 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -5.122 -2.266 -1.864 1.00 0.00 H new ATOM 66 N TRP A 5 -1.414 -1.034 0.760 1.00 0.00 N ATOM 67 CA TRP A 5 -0.225 -0.504 1.417 1.00 0.00 C ATOM 68 C TRP A 5 -0.252 1.021 1.439 1.00 0.00 C ATOM 69 O TRP A 5 -1.054 1.648 0.747 1.00 0.00 O ATOM 70 CB TRP A 5 1.039 -0.993 0.709 1.00 0.00 C ATOM 71 CG TRP A 5 1.060 -0.679 -0.757 1.00 0.00 C ATOM 72 CD1 TRP A 5 1.406 0.503 -1.335 1.00 0.00 C ATOM 73 CD2 TRP A 5 0.720 -1.563 -1.826 1.00 0.00 C ATOM 74 NE1 TRP A 5 1.302 0.410 -2.703 1.00 0.00 N ATOM 75 CE2 TRP A 5 0.881 -0.852 -3.027 1.00 0.00 C ATOM 76 CE3 TRP A 5 0.296 -2.887 -1.877 1.00 0.00 C ATOM 77 CZ2 TRP A 5 0.632 -1.427 -4.271 1.00 0.00 C ATOM 78 CZ3 TRP A 5 0.046 -3.461 -3.110 1.00 0.00 C ATOM 79 CH2 TRP A 5 0.216 -2.731 -4.294 1.00 0.00 C ATOM 0 H TRP A 5 -1.648 -0.579 -0.122 1.00 0.00 H new ATOM 0 HA TRP A 5 -0.218 -0.866 2.445 1.00 0.00 H new ATOM 0 HB2 TRP A 5 1.910 -0.540 1.183 1.00 0.00 H new ATOM 0 HB3 TRP A 5 1.128 -2.071 0.843 1.00 0.00 H new ATOM 0 HD1 TRP A 5 1.717 1.386 -0.797 1.00 0.00 H new ATOM 0 HE1 TRP A 5 1.505 1.158 -3.367 1.00 0.00 H new ATOM 0 HE3 TRP A 5 0.164 -3.457 -0.969 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 0.762 -0.865 -5.184 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -0.285 -4.488 -3.161 1.00 0.00 H new ATOM 0 HH2 TRP A 5 0.015 -3.206 -5.243 1.00 0.00 H new ATOM 90 N ASP A 6 0.630 1.613 2.239 1.00 0.00 N ATOM 91 CA ASP A 6 0.707 3.064 2.352 1.00 0.00 C ATOM 92 C ASP A 6 2.027 3.585 1.790 1.00 0.00 C ATOM 93 O ASP A 6 2.065 4.629 1.138 1.00 0.00 O ATOM 94 CB ASP A 6 0.560 3.490 3.813 1.00 0.00 C ATOM 95 CG ASP A 6 -0.231 4.776 3.963 1.00 0.00 C ATOM 96 OD1 ASP A 6 0.272 5.835 3.535 1.00 0.00 O ATOM 97 OD2 ASP A 6 -1.354 4.722 4.508 1.00 0.00 O ATOM 0 H ASP A 6 1.301 1.109 2.818 1.00 0.00 H new ATOM 0 HA ASP A 6 -0.109 3.492 1.771 1.00 0.00 H new ATOM 0 HB2 ASP A 6 0.066 2.695 4.373 1.00 0.00 H new ATOM 0 HB3 ASP A 6 1.549 3.622 4.252 1.00 0.00 H new ATOM 102 N GLU A 7 3.105 2.853 2.045 1.00 0.00 N ATOM 103 CA GLU A 7 4.425 3.243 1.564 1.00 0.00 C ATOM 104 C GLU A 7 5.193 2.034 1.037 1.00 0.00 C ATOM 105 O GLU A 7 6.320 1.768 1.459 1.00 0.00 O ATOM 106 CB GLU A 7 5.217 3.922 2.684 1.00 0.00 C ATOM 107 CG GLU A 7 5.401 3.047 3.913 1.00 0.00 C ATOM 108 CD GLU A 7 6.491 3.559 4.836 1.00 0.00 C ATOM 109 OE1 GLU A 7 6.559 4.789 5.047 1.00 0.00 O ATOM 110 OE2 GLU A 7 7.274 2.731 5.347 1.00 0.00 O ATOM 0 H GLU A 7 3.091 1.986 2.582 1.00 0.00 H new ATOM 0 HA GLU A 7 4.293 3.948 0.744 1.00 0.00 H new ATOM 0 HB2 GLU A 7 6.197 4.210 2.303 1.00 0.00 H new ATOM 0 HB3 GLU A 7 4.706 4.840 2.975 1.00 0.00 H new ATOM 0 HG2 GLU A 7 4.460 2.995 4.461 1.00 0.00 H new ATOM 0 HG3 GLU A 7 5.643 2.032 3.599 1.00 0.00 H new ATOM 117 N LEU A 8 4.578 1.306 0.109 1.00 0.00 N ATOM 118 CA LEU A 8 5.206 0.128 -0.476 1.00 0.00 C ATOM 119 C LEU A 8 6.011 0.500 -1.718 1.00 0.00 C ATOM 120 O LEU A 8 7.014 -0.141 -2.034 1.00 0.00 O ATOM 121 CB LEU A 8 4.147 -0.916 -0.833 1.00 0.00 C ATOM 122 CG LEU A 8 4.689 -2.322 -1.110 1.00 0.00 C ATOM 123 CD1 LEU A 8 3.821 -3.374 -0.439 1.00 0.00 C ATOM 124 CD2 LEU A 8 4.773 -2.575 -2.609 1.00 0.00 C ATOM 0 H LEU A 8 3.647 1.512 -0.253 1.00 0.00 H new ATOM 0 HA LEU A 8 5.887 -0.294 0.263 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.427 -0.975 -0.016 1.00 0.00 H new ATOM 0 HB3 LEU A 8 3.603 -0.573 -1.713 1.00 0.00 H new ATOM 0 HG LEU A 8 5.693 -2.391 -0.692 1.00 0.00 H new ATOM 0 HD11 LEU A 8 4.223 -4.365 -0.648 1.00 0.00 H new ATOM 0 HD12 LEU A 8 3.812 -3.206 0.638 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.804 -3.306 -0.825 1.00 0.00 H new ATOM 0 HD21 LEU A 8 5.160 -3.578 -2.788 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.780 -2.485 -3.049 1.00 0.00 H new ATOM 0 HD23 LEU A 8 5.439 -1.843 -3.065 1.00 0.00 H new ATOM 136 N ASP A 9 5.564 1.536 -2.420 1.00 0.00 N ATOM 137 CA ASP A 9 6.245 1.990 -3.628 1.00 0.00 C ATOM 138 C ASP A 9 5.956 3.465 -3.893 1.00 0.00 C ATOM 139 O ASP A 9 5.032 3.803 -4.634 1.00 0.00 O ATOM 140 CB ASP A 9 5.812 1.146 -4.829 1.00 0.00 C ATOM 141 CG ASP A 9 6.984 0.741 -5.703 1.00 0.00 C ATOM 142 OD1 ASP A 9 8.040 0.376 -5.146 1.00 0.00 O ATOM 143 OD2 ASP A 9 6.843 0.790 -6.943 1.00 0.00 O ATOM 0 H ASP A 9 4.735 2.077 -2.174 1.00 0.00 H new ATOM 0 HA ASP A 9 7.318 1.871 -3.479 1.00 0.00 H new ATOM 0 HB2 ASP A 9 5.300 0.251 -4.475 1.00 0.00 H new ATOM 0 HB3 ASP A 9 5.095 1.709 -5.426 1.00 0.00 H new ATOM 148 N LEU A 10 6.752 4.337 -3.286 1.00 0.00 N ATOM 149 CA LEU A 10 6.581 5.776 -3.458 1.00 0.00 C ATOM 150 C LEU A 10 7.571 6.321 -4.483 1.00 0.00 C ATOM 151 O LEU A 10 8.103 7.420 -4.325 1.00 0.00 O ATOM 152 CB LEU A 10 6.764 6.497 -2.122 1.00 0.00 C ATOM 153 CG LEU A 10 6.157 5.783 -0.911 1.00 0.00 C ATOM 154 CD1 LEU A 10 7.238 5.070 -0.114 1.00 0.00 C ATOM 155 CD2 LEU A 10 5.406 6.770 -0.028 1.00 0.00 C ATOM 0 H LEU A 10 7.522 4.074 -2.671 1.00 0.00 H new ATOM 0 HA LEU A 10 5.570 5.956 -3.823 1.00 0.00 H new ATOM 0 HB2 LEU A 10 7.830 6.637 -1.945 1.00 0.00 H new ATOM 0 HB3 LEU A 10 6.321 7.490 -2.199 1.00 0.00 H new ATOM 0 HG LEU A 10 5.448 5.038 -1.273 1.00 0.00 H new ATOM 0 HD11 LEU A 10 6.788 4.568 0.743 1.00 0.00 H new ATOM 0 HD12 LEU A 10 7.731 4.333 -0.748 1.00 0.00 H new ATOM 0 HD13 LEU A 10 7.971 5.797 0.236 1.00 0.00 H new ATOM 0 HD21 LEU A 10 4.982 6.244 0.827 1.00 0.00 H new ATOM 0 HD22 LEU A 10 6.093 7.539 0.324 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.604 7.235 -0.602 1.00 0.00 H new ATOM 167 N GLY A 11 7.812 5.545 -5.536 1.00 0.00 N ATOM 168 CA GLY A 11 8.737 5.967 -6.572 1.00 0.00 C ATOM 169 C GLY A 11 8.702 5.060 -7.784 1.00 0.00 C ATOM 170 O GLY A 11 8.793 3.826 -7.606 1.00 0.00 O ATOM 171 OXT GLY A 11 8.579 5.581 -8.912 1.00 0.00 O ATOM 0 H GLY A 11 7.383 4.632 -5.690 1.00 0.00 H new ATOM 0 HA2 GLY A 11 8.496 6.985 -6.877 1.00 0.00 H new ATOM 0 HA3 GLY A 11 9.748 5.987 -6.166 1.00 0.00 H new TER 175 GLY A 11