USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=1 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+ -110:sc= 0.07 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -7.727 3.814 5.080 1.00 0.00 N ATOM 2 CA GLU A 1 -7.190 3.778 3.695 1.00 0.00 C ATOM 3 C GLU A 1 -7.685 2.544 2.946 1.00 0.00 C ATOM 4 O GLU A 1 -8.111 1.566 3.556 1.00 0.00 O ATOM 5 CB GLU A 1 -5.663 3.780 3.764 1.00 0.00 C ATOM 6 CG GLU A 1 -5.071 5.146 4.075 1.00 0.00 C ATOM 7 CD GLU A 1 -3.555 5.130 4.114 1.00 0.00 C ATOM 8 OE1 GLU A 1 -2.948 4.432 3.276 1.00 0.00 O ATOM 9 OE2 GLU A 1 -2.976 5.818 4.982 1.00 0.00 O ATOM 0 H1 GLU A 1 -8.422 4.583 5.163 1.00 0.00 H new ATOM 0 H2 GLU A 1 -8.187 2.907 5.298 1.00 0.00 H new ATOM 0 H3 GLU A 1 -6.948 3.977 5.750 1.00 0.00 H new ATOM 0 HA GLU A 1 -7.541 4.655 3.150 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -5.341 3.071 4.527 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -5.264 3.428 2.813 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -5.404 5.862 3.323 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -5.452 5.493 5.036 1.00 0.00 H new ATOM 18 N GLU A 2 -7.626 2.601 1.620 1.00 0.00 N ATOM 19 CA GLU A 2 -8.070 1.488 0.787 1.00 0.00 C ATOM 20 C GLU A 2 -6.890 0.809 0.101 1.00 0.00 C ATOM 21 O GLU A 2 -6.937 -0.384 -0.196 1.00 0.00 O ATOM 22 CB GLU A 2 -9.068 1.979 -0.263 1.00 0.00 C ATOM 23 CG GLU A 2 -10.378 2.475 0.327 1.00 0.00 C ATOM 24 CD GLU A 2 -10.837 3.782 -0.292 1.00 0.00 C ATOM 25 OE1 GLU A 2 -10.697 3.937 -1.523 1.00 0.00 O ATOM 26 OE2 GLU A 2 -11.339 4.648 0.456 1.00 0.00 O ATOM 0 H GLU A 2 -7.276 3.405 1.099 1.00 0.00 H new ATOM 0 HA GLU A 2 -8.557 0.758 1.434 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -8.611 2.784 -0.838 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -9.277 1.168 -0.960 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -11.148 1.718 0.181 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -10.261 2.608 1.403 1.00 0.00 H new ATOM 33 N LEU A 3 -5.834 1.576 -0.154 1.00 0.00 N ATOM 34 CA LEU A 3 -4.647 1.044 -0.810 1.00 0.00 C ATOM 35 C LEU A 3 -4.065 -0.134 -0.030 1.00 0.00 C ATOM 36 O LEU A 3 -3.990 -0.099 1.198 1.00 0.00 O ATOM 37 CB LEU A 3 -3.589 2.137 -0.965 1.00 0.00 C ATOM 38 CG LEU A 3 -2.403 1.764 -1.856 1.00 0.00 C ATOM 39 CD1 LEU A 3 -2.764 1.935 -3.323 1.00 0.00 C ATOM 40 CD2 LEU A 3 -1.186 2.606 -1.503 1.00 0.00 C ATOM 0 H LEU A 3 -5.777 2.566 0.084 1.00 0.00 H new ATOM 0 HA LEU A 3 -4.943 0.689 -1.797 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -4.065 3.028 -1.374 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -3.213 2.401 0.023 1.00 0.00 H new ATOM 0 HG LEU A 3 -2.158 0.716 -1.683 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -1.908 1.665 -3.942 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -3.607 1.289 -3.568 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -3.036 2.974 -3.512 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -0.352 2.327 -2.147 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.419 3.661 -1.647 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -0.914 2.434 -0.462 1.00 0.00 H new ATOM 52 N PRO A 4 -3.646 -1.198 -0.737 1.00 0.00 N ATOM 53 CA PRO A 4 -3.068 -2.390 -0.110 1.00 0.00 C ATOM 54 C PRO A 4 -1.916 -2.052 0.834 1.00 0.00 C ATOM 55 O PRO A 4 -1.649 -2.783 1.787 1.00 0.00 O ATOM 56 CB PRO A 4 -2.566 -3.230 -1.295 1.00 0.00 C ATOM 57 CG PRO A 4 -2.619 -2.327 -2.484 1.00 0.00 C ATOM 58 CD PRO A 4 -3.697 -1.325 -2.200 1.00 0.00 C ATOM 0 HA PRO A 4 -3.799 -2.910 0.509 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -1.551 -3.587 -1.120 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -3.192 -4.110 -1.444 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -1.660 -1.833 -2.641 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -2.840 -2.890 -3.391 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -3.505 -0.373 -2.696 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -4.672 -1.672 -2.542 1.00 0.00 H new ATOM 66 N TRP A 5 -1.238 -0.942 0.565 1.00 0.00 N ATOM 67 CA TRP A 5 -0.116 -0.513 1.393 1.00 0.00 C ATOM 68 C TRP A 5 -0.193 0.982 1.687 1.00 0.00 C ATOM 69 O TRP A 5 -1.159 1.649 1.313 1.00 0.00 O ATOM 70 CB TRP A 5 1.210 -0.842 0.705 1.00 0.00 C ATOM 71 CG TRP A 5 1.345 -0.226 -0.653 1.00 0.00 C ATOM 72 CD1 TRP A 5 1.706 1.054 -0.940 1.00 0.00 C ATOM 73 CD2 TRP A 5 1.116 -0.868 -1.908 1.00 0.00 C ATOM 74 NE1 TRP A 5 1.717 1.249 -2.301 1.00 0.00 N ATOM 75 CE2 TRP A 5 1.357 0.081 -2.918 1.00 0.00 C ATOM 76 CE3 TRP A 5 0.731 -2.155 -2.271 1.00 0.00 C ATOM 77 CZ2 TRP A 5 1.223 -0.222 -4.271 1.00 0.00 C ATOM 78 CZ3 TRP A 5 0.598 -2.459 -3.613 1.00 0.00 C ATOM 79 CH2 TRP A 5 0.844 -1.495 -4.599 1.00 0.00 C ATOM 0 H TRP A 5 -1.445 -0.323 -0.219 1.00 0.00 H new ATOM 0 HA TRP A 5 -0.170 -1.053 2.338 1.00 0.00 H new ATOM 0 HB2 TRP A 5 2.032 -0.500 1.334 1.00 0.00 H new ATOM 0 HB3 TRP A 5 1.306 -1.924 0.616 1.00 0.00 H new ATOM 0 HD1 TRP A 5 1.949 1.808 -0.205 1.00 0.00 H new ATOM 0 HE1 TRP A 5 1.954 2.121 -2.774 1.00 0.00 H new ATOM 0 HE3 TRP A 5 0.539 -2.904 -1.517 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 1.411 0.520 -5.033 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 0.300 -3.455 -3.906 1.00 0.00 H new ATOM 0 HH2 TRP A 5 0.732 -1.762 -5.639 1.00 0.00 H new ATOM 90 N ASP A 6 0.828 1.503 2.360 1.00 0.00 N ATOM 91 CA ASP A 6 0.875 2.919 2.705 1.00 0.00 C ATOM 92 C ASP A 6 2.029 3.617 1.993 1.00 0.00 C ATOM 93 O ASP A 6 1.857 4.691 1.417 1.00 0.00 O ATOM 94 CB ASP A 6 1.015 3.094 4.219 1.00 0.00 C ATOM 95 CG ASP A 6 0.639 4.490 4.676 1.00 0.00 C ATOM 96 OD1 ASP A 6 -0.227 5.113 4.027 1.00 0.00 O ATOM 97 OD2 ASP A 6 1.211 4.961 5.680 1.00 0.00 O ATOM 0 H ASP A 6 1.634 0.965 2.677 1.00 0.00 H new ATOM 0 HA ASP A 6 -0.059 3.376 2.378 1.00 0.00 H new ATOM 0 HB2 ASP A 6 0.382 2.366 4.726 1.00 0.00 H new ATOM 0 HB3 ASP A 6 2.043 2.883 4.513 1.00 0.00 H new ATOM 102 N GLU A 7 3.206 3.000 2.036 1.00 0.00 N ATOM 103 CA GLU A 7 4.387 3.566 1.394 1.00 0.00 C ATOM 104 C GLU A 7 5.318 2.464 0.896 1.00 0.00 C ATOM 105 O GLU A 7 6.540 2.616 0.910 1.00 0.00 O ATOM 106 CB GLU A 7 5.135 4.478 2.368 1.00 0.00 C ATOM 107 CG GLU A 7 4.645 5.916 2.353 1.00 0.00 C ATOM 108 CD GLU A 7 5.616 6.856 1.665 1.00 0.00 C ATOM 109 OE1 GLU A 7 5.875 6.662 0.458 1.00 0.00 O ATOM 110 OE2 GLU A 7 6.116 7.784 2.331 1.00 0.00 O ATOM 0 H GLU A 7 3.367 2.110 2.508 1.00 0.00 H new ATOM 0 HA GLU A 7 4.057 4.153 0.537 1.00 0.00 H new ATOM 0 HB2 GLU A 7 5.033 4.079 3.377 1.00 0.00 H new ATOM 0 HB3 GLU A 7 6.197 4.462 2.124 1.00 0.00 H new ATOM 0 HG2 GLU A 7 3.681 5.962 1.847 1.00 0.00 H new ATOM 0 HG3 GLU A 7 4.484 6.252 3.377 1.00 0.00 H new ATOM 117 N LEU A 8 4.733 1.354 0.457 1.00 0.00 N ATOM 118 CA LEU A 8 5.510 0.227 -0.046 1.00 0.00 C ATOM 119 C LEU A 8 5.996 0.491 -1.467 1.00 0.00 C ATOM 120 O LEU A 8 7.078 0.049 -1.857 1.00 0.00 O ATOM 121 CB LEU A 8 4.671 -1.051 -0.011 1.00 0.00 C ATOM 122 CG LEU A 8 5.365 -2.298 -0.560 1.00 0.00 C ATOM 123 CD1 LEU A 8 6.124 -3.016 0.544 1.00 0.00 C ATOM 124 CD2 LEU A 8 4.351 -3.231 -1.206 1.00 0.00 C ATOM 0 H LEU A 8 3.723 1.211 0.439 1.00 0.00 H new ATOM 0 HA LEU A 8 6.381 0.101 0.598 1.00 0.00 H new ATOM 0 HB2 LEU A 8 4.374 -1.244 1.020 1.00 0.00 H new ATOM 0 HB3 LEU A 8 3.757 -0.883 -0.580 1.00 0.00 H new ATOM 0 HG LEU A 8 6.080 -1.987 -1.321 1.00 0.00 H new ATOM 0 HD11 LEU A 8 6.611 -3.901 0.134 1.00 0.00 H new ATOM 0 HD12 LEU A 8 6.877 -2.348 0.962 1.00 0.00 H new ATOM 0 HD13 LEU A 8 5.429 -3.315 1.328 1.00 0.00 H new ATOM 0 HD21 LEU A 8 4.862 -4.113 -1.591 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.612 -3.535 -0.465 1.00 0.00 H new ATOM 0 HD23 LEU A 8 3.852 -2.714 -2.025 1.00 0.00 H new ATOM 136 N ASP A 9 5.190 1.213 -2.238 1.00 0.00 N ATOM 137 CA ASP A 9 5.537 1.536 -3.617 1.00 0.00 C ATOM 138 C ASP A 9 4.893 2.851 -4.047 1.00 0.00 C ATOM 139 O ASP A 9 4.450 2.994 -5.186 1.00 0.00 O ATOM 140 CB ASP A 9 5.098 0.408 -4.553 1.00 0.00 C ATOM 141 CG ASP A 9 6.042 0.228 -5.727 1.00 0.00 C ATOM 142 OD1 ASP A 9 7.250 0.012 -5.489 1.00 0.00 O ATOM 143 OD2 ASP A 9 5.575 0.302 -6.882 1.00 0.00 O ATOM 0 H ASP A 9 4.292 1.586 -1.931 1.00 0.00 H new ATOM 0 HA ASP A 9 6.620 1.647 -3.677 1.00 0.00 H new ATOM 0 HB2 ASP A 9 5.040 -0.524 -3.991 1.00 0.00 H new ATOM 0 HB3 ASP A 9 4.096 0.619 -4.926 1.00 0.00 H new ATOM 148 N LEU A 10 4.845 3.808 -3.126 1.00 0.00 N ATOM 149 CA LEU A 10 4.254 5.110 -3.409 1.00 0.00 C ATOM 150 C LEU A 10 5.336 6.174 -3.582 1.00 0.00 C ATOM 151 O LEU A 10 5.249 7.263 -3.014 1.00 0.00 O ATOM 152 CB LEU A 10 3.295 5.512 -2.284 1.00 0.00 C ATOM 153 CG LEU A 10 1.990 6.165 -2.748 1.00 0.00 C ATOM 154 CD1 LEU A 10 0.824 5.699 -1.890 1.00 0.00 C ATOM 155 CD2 LEU A 10 2.111 7.681 -2.707 1.00 0.00 C ATOM 0 H LEU A 10 5.208 3.706 -2.178 1.00 0.00 H new ATOM 0 HA LEU A 10 3.696 5.035 -4.342 1.00 0.00 H new ATOM 0 HB2 LEU A 10 3.052 4.624 -1.700 1.00 0.00 H new ATOM 0 HB3 LEU A 10 3.811 6.202 -1.616 1.00 0.00 H new ATOM 0 HG LEU A 10 1.800 5.861 -3.777 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -0.094 6.174 -2.235 1.00 0.00 H new ATOM 0 HD12 LEU A 10 0.724 4.616 -1.969 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.005 5.972 -0.850 1.00 0.00 H new ATOM 0 HD21 LEU A 10 1.175 8.130 -3.040 1.00 0.00 H new ATOM 0 HD22 LEU A 10 2.325 8.001 -1.687 1.00 0.00 H new ATOM 0 HD23 LEU A 10 2.920 7.999 -3.365 1.00 0.00 H new ATOM 167 N GLY A 11 6.355 5.849 -4.371 1.00 0.00 N ATOM 168 CA GLY A 11 7.439 6.785 -4.606 1.00 0.00 C ATOM 169 C GLY A 11 7.024 7.946 -5.488 1.00 0.00 C ATOM 170 O GLY A 11 7.009 9.093 -4.993 1.00 0.00 O ATOM 171 OXT GLY A 11 6.711 7.708 -6.674 1.00 0.00 O ATOM 0 H GLY A 11 6.449 4.954 -4.852 1.00 0.00 H new ATOM 0 HA2 GLY A 11 7.797 7.169 -3.651 1.00 0.00 H new ATOM 0 HA3 GLY A 11 8.273 6.260 -5.071 1.00 0.00 H new TER 175 GLY A 11