USER MOD reduce.3.24.130724 H: found=0, std=0, add=51, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 51 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 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 23 N LEU A 3 0.095 1.441 0.334 1.00 0.00 N ATOM 24 CA LEU A 3 -1.187 1.323 -0.353 1.00 0.00 C ATOM 25 C LEU A 3 -2.081 0.284 0.325 1.00 0.00 C ATOM 26 O LEU A 3 -1.701 -0.880 0.454 1.00 0.00 O ATOM 27 CB LEU A 3 -0.961 0.938 -1.815 1.00 0.00 C ATOM 28 CG LEU A 3 -0.401 2.053 -2.701 1.00 0.00 C ATOM 29 CD1 LEU A 3 0.885 2.610 -2.111 1.00 0.00 C ATOM 30 CD2 LEU A 3 -0.162 1.541 -4.113 1.00 0.00 C ATOM 0 HA LEU A 3 -1.689 2.289 -0.305 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.277 0.090 -1.850 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.908 0.601 -2.236 1.00 0.00 H new ATOM 0 HG LEU A 3 -1.135 2.858 -2.745 1.00 0.00 H new ATOM 0 HD11 LEU A 3 1.268 3.402 -2.755 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.685 3.015 -1.119 1.00 0.00 H new ATOM 0 HD13 LEU A 3 1.625 1.814 -2.036 1.00 0.00 H new ATOM 0 HD21 LEU A 3 0.236 2.347 -4.730 1.00 0.00 H new ATOM 0 HD22 LEU A 3 0.552 0.718 -4.086 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -1.103 1.191 -4.537 1.00 0.00 H new ATOM 42 N PRO A 4 -3.289 0.687 0.765 1.00 0.00 N ATOM 43 CA PRO A 4 -4.233 -0.223 1.427 1.00 0.00 C ATOM 44 C PRO A 4 -4.631 -1.397 0.539 1.00 0.00 C ATOM 45 O PRO A 4 -5.022 -2.456 1.029 1.00 0.00 O ATOM 46 CB PRO A 4 -5.455 0.660 1.707 1.00 0.00 C ATOM 47 CG PRO A 4 -4.941 2.056 1.664 1.00 0.00 C ATOM 48 CD PRO A 4 -3.834 2.051 0.651 1.00 0.00 C ATOM 0 HA PRO A 4 -3.797 -0.670 2.320 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -6.234 0.503 0.961 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -5.893 0.431 2.678 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -5.728 2.754 1.380 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -4.575 2.369 2.642 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -4.205 2.255 -0.353 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -3.080 2.807 0.872 1.00 0.00 H new ATOM 56 N TRP A 5 -4.535 -1.197 -0.770 1.00 0.00 N ATOM 57 CA TRP A 5 -4.892 -2.234 -1.734 1.00 0.00 C ATOM 58 C TRP A 5 -3.651 -2.810 -2.415 1.00 0.00 C ATOM 59 O TRP A 5 -3.713 -3.869 -3.040 1.00 0.00 O ATOM 60 CB TRP A 5 -5.855 -1.677 -2.788 1.00 0.00 C ATOM 61 CG TRP A 5 -5.717 -0.199 -3.011 1.00 0.00 C ATOM 62 CD1 TRP A 5 -4.609 0.460 -3.458 1.00 0.00 C ATOM 63 CD2 TRP A 5 -6.717 0.801 -2.788 1.00 0.00 C ATOM 64 NE1 TRP A 5 -4.862 1.809 -3.534 1.00 0.00 N ATOM 65 CE2 TRP A 5 -6.149 2.043 -3.128 1.00 0.00 C ATOM 66 CE3 TRP A 5 -8.039 0.766 -2.337 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -6.857 3.238 -3.030 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -8.741 1.953 -2.240 1.00 0.00 C ATOM 69 CH2 TRP A 5 -8.150 3.174 -2.586 1.00 0.00 C ATOM 0 H TRP A 5 -4.213 -0.325 -1.190 1.00 0.00 H new ATOM 0 HA TRP A 5 -5.386 -3.038 -1.188 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -5.686 -2.195 -3.732 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -6.879 -1.895 -2.484 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -3.671 -0.009 -3.714 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -4.199 2.520 -3.843 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -8.504 -0.171 -2.069 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -6.402 4.181 -3.295 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -9.763 1.938 -1.891 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -8.726 4.084 -2.501 1.00 0.00 H new ATOM 80 N SER A 6 -2.526 -2.112 -2.287 1.00 0.00 N ATOM 81 CA SER A 6 -1.277 -2.558 -2.886 1.00 0.00 C ATOM 82 C SER A 6 -0.212 -2.743 -1.805 1.00 0.00 C ATOM 83 O SER A 6 -0.524 -3.180 -0.699 1.00 0.00 O ATOM 84 CB SER A 6 -0.820 -1.552 -3.948 1.00 0.00 C ATOM 85 OG SER A 6 -0.163 -2.204 -5.021 1.00 0.00 O ATOM 0 H SER A 6 -2.456 -1.234 -1.772 1.00 0.00 H new ATOM 0 HA SER A 6 -1.433 -3.521 -3.373 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.681 -1.001 -4.326 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.148 -0.822 -3.496 1.00 0.00 H new ATOM 0 HG SER A 6 0.117 -1.540 -5.685 1.00 0.00 H new ATOM 91 N ASP A 7 1.038 -2.416 -2.130 1.00 0.00 N ATOM 92 CA ASP A 7 2.154 -2.546 -1.192 1.00 0.00 C ATOM 93 C ASP A 7 1.775 -2.056 0.203 1.00 0.00 C ATOM 94 O ASP A 7 2.019 -0.903 0.559 1.00 0.00 O ATOM 95 CB ASP A 7 3.366 -1.767 -1.703 1.00 0.00 C ATOM 96 CG ASP A 7 3.046 -0.309 -1.968 1.00 0.00 C ATOM 97 OD1 ASP A 7 2.509 -0.007 -3.054 1.00 0.00 O ATOM 98 OD2 ASP A 7 3.334 0.531 -1.090 1.00 0.00 O ATOM 0 H ASP A 7 1.306 -2.055 -3.046 1.00 0.00 H new ATOM 0 HA ASP A 7 2.405 -3.604 -1.122 1.00 0.00 H new ATOM 0 HB2 ASP A 7 4.171 -1.832 -0.971 1.00 0.00 H new ATOM 0 HB3 ASP A 7 3.731 -2.229 -2.621 1.00 0.00 H new ATOM 103 N GLY A 8 1.171 -2.944 0.980 1.00 0.00 N ATOM 104 CA GLY A 8 0.755 -2.602 2.328 1.00 0.00 C ATOM 105 C GLY A 8 1.920 -2.478 3.292 1.00 0.00 C ATOM 106 O GLY A 8 2.169 -1.398 3.828 1.00 0.00 O ATOM 0 H GLY A 8 0.960 -3.902 0.700 1.00 0.00 H new ATOM 0 HA2 GLY A 8 0.207 -1.660 2.306 1.00 0.00 H new ATOM 0 HA3 GLY A 8 0.066 -3.363 2.694 1.00 0.00 H new ATOM 110 N PRO A 9 2.660 -3.575 3.540 1.00 0.00 N ATOM 111 CA PRO A 9 3.804 -3.570 4.454 1.00 0.00 C ATOM 112 C PRO A 9 4.747 -2.399 4.196 1.00 0.00 C ATOM 113 O PRO A 9 5.630 -2.475 3.342 1.00 0.00 O ATOM 114 CB PRO A 9 4.512 -4.907 4.173 1.00 0.00 C ATOM 115 CG PRO A 9 3.827 -5.490 2.978 1.00 0.00 C ATOM 116 CD PRO A 9 2.447 -4.903 2.955 1.00 0.00 C ATOM 0 HA PRO A 9 3.488 -3.459 5.491 1.00 0.00 H new ATOM 0 HB2 PRO A 9 5.574 -4.754 3.979 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.438 -5.576 5.031 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.368 -5.248 2.063 1.00 0.00 H new ATOM 0 HG3 PRO A 9 3.786 -6.577 3.045 1.00 0.00 H new ATOM 0 HD2 PRO A 9 2.048 -4.842 1.942 1.00 0.00 H new ATOM 0 HD3 PRO A 9 1.743 -5.496 3.539 1.00 0.00 H new ATOM 124 N CYS A 10 4.549 -1.316 4.942 1.00 0.00 N ATOM 125 CA CYS A 10 5.378 -0.126 4.799 1.00 0.00 C ATOM 126 C CYS A 10 6.809 -0.401 5.252 1.00 0.00 C ATOM 127 O CYS A 10 7.111 -1.569 5.575 1.00 0.00 O ATOM 128 CB CYS A 10 4.783 1.032 5.606 1.00 0.00 C ATOM 129 SG CYS A 10 4.221 2.435 4.590 1.00 0.00 S ATOM 130 OXT CYS A 10 7.614 0.553 5.278 1.00 0.00 O ATOM 0 H CYS A 10 3.821 -1.239 5.652 1.00 0.00 H new ATOM 0 HA CYS A 10 5.400 0.149 3.745 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.941 0.659 6.189 1.00 0.00 H new ATOM 0 HB3 CYS A 10 5.530 1.388 6.316 1.00 0.00 H new ATOM 0 HG CYS A 10 3.733 3.361 5.361 1.00 0.00 H new