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 -11.177 4.633 -0.896 1.00 0.00 N ATOM 2 CA GLU A 1 -10.104 4.980 0.073 1.00 0.00 C ATOM 3 C GLU A 1 -9.683 3.762 0.888 1.00 0.00 C ATOM 4 O GLU A 1 -10.137 3.569 2.016 1.00 0.00 O ATOM 5 CB GLU A 1 -10.620 6.088 0.995 1.00 0.00 C ATOM 6 CG GLU A 1 -9.844 7.388 0.877 1.00 0.00 C ATOM 7 CD GLU A 1 -10.114 8.114 -0.427 1.00 0.00 C ATOM 8 OE1 GLU A 1 -11.301 8.320 -0.756 1.00 0.00 O ATOM 9 OE2 GLU A 1 -9.139 8.475 -1.118 1.00 0.00 O ATOM 0 H1 GLU A 1 -11.444 5.480 -1.437 1.00 0.00 H new ATOM 0 H2 GLU A 1 -10.832 3.900 -1.548 1.00 0.00 H new ATOM 0 H3 GLU A 1 -12.007 4.275 -0.381 1.00 0.00 H new ATOM 0 HA GLU A 1 -9.225 5.326 -0.471 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -11.669 6.279 0.768 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -10.575 5.740 2.027 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -10.105 8.039 1.711 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -8.777 7.178 0.957 1.00 0.00 H new ATOM 18 N GLU A 2 -8.814 2.939 0.309 1.00 0.00 N ATOM 19 CA GLU A 2 -8.332 1.737 0.983 1.00 0.00 C ATOM 20 C GLU A 2 -7.314 1.001 0.119 1.00 0.00 C ATOM 21 O GLU A 2 -7.659 0.069 -0.606 1.00 0.00 O ATOM 22 CB GLU A 2 -9.502 0.810 1.314 1.00 0.00 C ATOM 23 CG GLU A 2 -9.343 0.078 2.637 1.00 0.00 C ATOM 24 CD GLU A 2 -10.583 -0.705 3.022 1.00 0.00 C ATOM 25 OE1 GLU A 2 -10.813 -1.781 2.428 1.00 0.00 O ATOM 26 OE2 GLU A 2 -11.323 -0.246 3.916 1.00 0.00 O ATOM 0 H GLU A 2 -8.429 3.082 -0.625 1.00 0.00 H new ATOM 0 HA GLU A 2 -7.844 2.040 1.909 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -10.422 1.394 1.340 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -9.612 0.078 0.514 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -8.494 -0.602 2.572 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -9.115 0.799 3.422 1.00 0.00 H new ATOM 33 N LEU A 3 -6.055 1.423 0.205 1.00 0.00 N ATOM 34 CA LEU A 3 -4.988 0.800 -0.567 1.00 0.00 C ATOM 35 C LEU A 3 -4.276 -0.274 0.255 1.00 0.00 C ATOM 36 O LEU A 3 -4.018 -0.084 1.444 1.00 0.00 O ATOM 37 CB LEU A 3 -3.979 1.855 -1.028 1.00 0.00 C ATOM 38 CG LEU A 3 -3.010 1.394 -2.117 1.00 0.00 C ATOM 39 CD1 LEU A 3 -3.708 1.347 -3.468 1.00 0.00 C ATOM 40 CD2 LEU A 3 -1.799 2.312 -2.174 1.00 0.00 C ATOM 0 H LEU A 3 -5.751 2.193 0.801 1.00 0.00 H new ATOM 0 HA LEU A 3 -5.436 0.328 -1.441 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -4.527 2.723 -1.395 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -3.401 2.184 -0.165 1.00 0.00 H new ATOM 0 HG LEU A 3 -2.669 0.388 -1.872 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -3.003 1.017 -4.231 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -4.545 0.650 -3.421 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -4.077 2.341 -3.721 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -1.119 1.970 -2.954 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -2.123 3.329 -2.396 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -1.285 2.296 -1.213 1.00 0.00 H new ATOM 52 N PRO A 4 -3.947 -1.422 -0.367 1.00 0.00 N ATOM 53 CA PRO A 4 -3.263 -2.523 0.313 1.00 0.00 C ATOM 54 C PRO A 4 -2.018 -2.057 1.065 1.00 0.00 C ATOM 55 O PRO A 4 -1.589 -2.693 2.028 1.00 0.00 O ATOM 56 CB PRO A 4 -2.876 -3.482 -0.826 1.00 0.00 C ATOM 57 CG PRO A 4 -3.138 -2.734 -2.092 1.00 0.00 C ATOM 58 CD PRO A 4 -4.212 -1.737 -1.776 1.00 0.00 C ATOM 0 HA PRO A 4 -3.899 -2.983 1.069 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -1.828 -3.773 -0.753 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -3.465 -4.398 -0.784 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -2.235 -2.235 -2.443 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -3.457 -3.411 -2.885 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -4.144 -0.853 -2.409 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -5.209 -2.155 -1.918 1.00 0.00 H new ATOM 66 N TRP A 5 -1.443 -0.945 0.620 1.00 0.00 N ATOM 67 CA TRP A 5 -0.248 -0.396 1.253 1.00 0.00 C ATOM 68 C TRP A 5 -0.321 1.126 1.325 1.00 0.00 C ATOM 69 O TRP A 5 -1.183 1.747 0.704 1.00 0.00 O ATOM 70 CB TRP A 5 1.002 -0.821 0.484 1.00 0.00 C ATOM 71 CG TRP A 5 1.022 -0.333 -0.932 1.00 0.00 C ATOM 72 CD1 TRP A 5 1.376 0.907 -1.363 1.00 0.00 C ATOM 73 CD2 TRP A 5 0.667 -1.076 -2.098 1.00 0.00 C ATOM 74 NE1 TRP A 5 1.265 0.985 -2.731 1.00 0.00 N ATOM 75 CE2 TRP A 5 0.831 -0.226 -3.206 1.00 0.00 C ATOM 76 CE3 TRP A 5 0.228 -2.379 -2.308 1.00 0.00 C ATOM 77 CZ2 TRP A 5 0.570 -0.642 -4.509 1.00 0.00 C ATOM 78 CZ3 TRP A 5 -0.032 -2.796 -3.600 1.00 0.00 C ATOM 79 CH2 TRP A 5 0.139 -1.927 -4.687 1.00 0.00 C ATOM 0 H TRP A 5 -1.784 -0.406 -0.176 1.00 0.00 H new ATOM 0 HA TRP A 5 -0.193 -0.788 2.269 1.00 0.00 H new ATOM 0 HB2 TRP A 5 1.884 -0.446 1.003 1.00 0.00 H new ATOM 0 HB3 TRP A 5 1.069 -1.909 0.487 1.00 0.00 H new ATOM 0 HD1 TRP A 5 1.698 1.715 -0.723 1.00 0.00 H new ATOM 0 HE1 TRP A 5 1.471 1.807 -3.298 1.00 0.00 H new ATOM 0 HE3 TRP A 5 0.093 -3.054 -1.476 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 0.703 0.026 -5.348 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -0.372 -3.806 -3.775 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -0.074 -2.280 -5.685 1.00 0.00 H new ATOM 90 N ASP A 6 0.592 1.722 2.086 1.00 0.00 N ATOM 91 CA ASP A 6 0.632 3.173 2.237 1.00 0.00 C ATOM 92 C ASP A 6 2.065 3.698 2.160 1.00 0.00 C ATOM 93 O ASP A 6 2.332 4.846 2.514 1.00 0.00 O ATOM 94 CB ASP A 6 -0.002 3.584 3.567 1.00 0.00 C ATOM 95 CG ASP A 6 0.670 2.925 4.756 1.00 0.00 C ATOM 96 OD1 ASP A 6 1.825 2.472 4.609 1.00 0.00 O ATOM 97 OD2 ASP A 6 0.041 2.861 5.832 1.00 0.00 O ATOM 0 H ASP A 6 1.313 1.223 2.607 1.00 0.00 H new ATOM 0 HA ASP A 6 0.063 3.611 1.417 1.00 0.00 H new ATOM 0 HB2 ASP A 6 0.056 4.667 3.675 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -1.060 3.321 3.559 1.00 0.00 H new ATOM 102 N GLU A 7 2.985 2.854 1.698 1.00 0.00 N ATOM 103 CA GLU A 7 4.388 3.239 1.577 1.00 0.00 C ATOM 104 C GLU A 7 5.230 2.070 1.071 1.00 0.00 C ATOM 105 O GLU A 7 6.353 1.858 1.528 1.00 0.00 O ATOM 106 CB GLU A 7 4.927 3.728 2.925 1.00 0.00 C ATOM 107 CG GLU A 7 5.687 5.042 2.836 1.00 0.00 C ATOM 108 CD GLU A 7 6.747 5.175 3.911 1.00 0.00 C ATOM 109 OE1 GLU A 7 6.547 4.627 5.016 1.00 0.00 O ATOM 110 OE2 GLU A 7 7.779 5.829 3.650 1.00 0.00 O ATOM 0 H GLU A 7 2.783 1.899 1.401 1.00 0.00 H new ATOM 0 HA GLU A 7 4.454 4.052 0.854 1.00 0.00 H new ATOM 0 HB2 GLU A 7 4.094 3.846 3.619 1.00 0.00 H new ATOM 0 HB3 GLU A 7 5.584 2.965 3.342 1.00 0.00 H new ATOM 0 HG2 GLU A 7 6.157 5.120 1.856 1.00 0.00 H new ATOM 0 HG3 GLU A 7 4.984 5.871 2.919 1.00 0.00 H new ATOM 117 N LEU A 8 4.678 1.314 0.128 1.00 0.00 N ATOM 118 CA LEU A 8 5.376 0.166 -0.439 1.00 0.00 C ATOM 119 C LEU A 8 6.021 0.520 -1.776 1.00 0.00 C ATOM 120 O LEU A 8 7.000 -0.102 -2.186 1.00 0.00 O ATOM 121 CB LEU A 8 4.410 -1.006 -0.620 1.00 0.00 C ATOM 122 CG LEU A 8 5.072 -2.382 -0.712 1.00 0.00 C ATOM 123 CD1 LEU A 8 4.273 -3.415 0.068 1.00 0.00 C ATOM 124 CD2 LEU A 8 5.218 -2.807 -2.166 1.00 0.00 C ATOM 0 H LEU A 8 3.749 1.476 -0.260 1.00 0.00 H new ATOM 0 HA LEU A 8 6.164 -0.124 0.255 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.709 -1.012 0.215 1.00 0.00 H new ATOM 0 HB3 LEU A 8 3.826 -0.839 -1.525 1.00 0.00 H new ATOM 0 HG LEU A 8 6.066 -2.314 -0.271 1.00 0.00 H new ATOM 0 HD11 LEU A 8 4.760 -4.387 -0.010 1.00 0.00 H new ATOM 0 HD12 LEU A 8 4.220 -3.119 1.116 1.00 0.00 H new ATOM 0 HD13 LEU A 8 3.265 -3.481 -0.342 1.00 0.00 H new ATOM 0 HD21 LEU A 8 5.691 -3.788 -2.213 1.00 0.00 H new ATOM 0 HD22 LEU A 8 4.234 -2.856 -2.631 1.00 0.00 H new ATOM 0 HD23 LEU A 8 5.834 -2.082 -2.697 1.00 0.00 H new ATOM 136 N ASP A 9 5.465 1.521 -2.452 1.00 0.00 N ATOM 137 CA ASP A 9 5.989 1.954 -3.743 1.00 0.00 C ATOM 138 C ASP A 9 6.920 3.151 -3.584 1.00 0.00 C ATOM 139 O ASP A 9 7.003 4.007 -4.464 1.00 0.00 O ATOM 140 CB ASP A 9 4.842 2.308 -4.690 1.00 0.00 C ATOM 141 CG ASP A 9 4.382 1.121 -5.513 1.00 0.00 C ATOM 142 OD1 ASP A 9 5.237 0.294 -5.891 1.00 0.00 O ATOM 143 OD2 ASP A 9 3.165 1.019 -5.779 1.00 0.00 O ATOM 0 H ASP A 9 4.653 2.047 -2.128 1.00 0.00 H new ATOM 0 HA ASP A 9 6.561 1.129 -4.167 1.00 0.00 H new ATOM 0 HB2 ASP A 9 4.002 2.692 -4.111 1.00 0.00 H new ATOM 0 HB3 ASP A 9 5.161 3.108 -5.358 1.00 0.00 H new ATOM 148 N LEU A 10 7.621 3.205 -2.455 1.00 0.00 N ATOM 149 CA LEU A 10 8.547 4.297 -2.181 1.00 0.00 C ATOM 150 C LEU A 10 9.990 3.804 -2.197 1.00 0.00 C ATOM 151 O LEU A 10 10.902 4.532 -2.586 1.00 0.00 O ATOM 152 CB LEU A 10 8.229 4.936 -0.828 1.00 0.00 C ATOM 153 CG LEU A 10 8.946 6.259 -0.554 1.00 0.00 C ATOM 154 CD1 LEU A 10 8.129 7.428 -1.081 1.00 0.00 C ATOM 155 CD2 LEU A 10 9.211 6.422 0.936 1.00 0.00 C ATOM 0 H LEU A 10 7.565 2.505 -1.716 1.00 0.00 H new ATOM 0 HA LEU A 10 8.429 5.045 -2.965 1.00 0.00 H new ATOM 0 HB2 LEU A 10 7.154 5.103 -0.766 1.00 0.00 H new ATOM 0 HB3 LEU A 10 8.488 4.229 -0.039 1.00 0.00 H new ATOM 0 HG LEU A 10 9.903 6.246 -1.075 1.00 0.00 H new ATOM 0 HD11 LEU A 10 8.655 8.361 -0.877 1.00 0.00 H new ATOM 0 HD12 LEU A 10 7.989 7.318 -2.156 1.00 0.00 H new ATOM 0 HD13 LEU A 10 7.157 7.444 -0.588 1.00 0.00 H new ATOM 0 HD21 LEU A 10 9.722 7.368 1.113 1.00 0.00 H new ATOM 0 HD22 LEU A 10 8.265 6.413 1.477 1.00 0.00 H new ATOM 0 HD23 LEU A 10 9.837 5.601 1.286 1.00 0.00 H new ATOM 167 N GLY A 11 10.189 2.560 -1.773 1.00 0.00 N ATOM 168 CA GLY A 11 11.525 1.990 -1.746 1.00 0.00 C ATOM 169 C GLY A 11 11.871 1.268 -3.032 1.00 0.00 C ATOM 170 O GLY A 11 11.732 0.027 -3.073 1.00 0.00 O ATOM 171 OXT GLY A 11 12.282 1.942 -4.000 1.00 0.00 O ATOM 0 H GLY A 11 9.450 1.936 -1.448 1.00 0.00 H new ATOM 0 HA2 GLY A 11 12.252 2.783 -1.571 1.00 0.00 H new ATOM 0 HA3 GLY A 11 11.604 1.295 -0.910 1.00 0.00 H new TER 175 GLY A 11