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 -179:sc= -3.93 USER MOD Single : A 10 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 23 N LEU A 3 0.564 0.108 -0.380 1.00 0.00 N ATOM 24 CA LEU A 3 -0.120 -0.281 -1.608 1.00 0.00 C ATOM 25 C LEU A 3 -1.350 0.592 -1.847 1.00 0.00 C ATOM 26 O LEU A 3 -1.907 1.166 -0.911 1.00 0.00 O ATOM 27 CB LEU A 3 -0.525 -1.756 -1.548 1.00 0.00 C ATOM 28 CG LEU A 3 0.489 -2.729 -2.151 1.00 0.00 C ATOM 29 CD1 LEU A 3 0.094 -4.167 -1.854 1.00 0.00 C ATOM 30 CD2 LEU A 3 0.611 -2.508 -3.651 1.00 0.00 C ATOM 0 HA LEU A 3 0.570 -0.137 -2.440 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.693 -2.029 -0.506 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.476 -1.878 -2.067 1.00 0.00 H new ATOM 0 HG LEU A 3 1.460 -2.540 -1.694 1.00 0.00 H new ATOM 0 HD11 LEU A 3 0.828 -4.844 -2.291 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.058 -4.319 -0.775 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -0.888 -4.371 -2.282 1.00 0.00 H new ATOM 0 HD21 LEU A 3 1.337 -3.209 -4.064 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.358 -2.669 -4.123 1.00 0.00 H new ATOM 0 HD23 LEU A 3 0.942 -1.487 -3.843 1.00 0.00 H new ATOM 42 N PRO A 4 -1.789 0.705 -3.112 1.00 0.00 N ATOM 43 CA PRO A 4 -2.956 1.516 -3.478 1.00 0.00 C ATOM 44 C PRO A 4 -4.196 1.165 -2.661 1.00 0.00 C ATOM 45 O PRO A 4 -4.894 2.049 -2.166 1.00 0.00 O ATOM 46 CB PRO A 4 -3.177 1.179 -4.954 1.00 0.00 C ATOM 47 CG PRO A 4 -1.842 0.742 -5.448 1.00 0.00 C ATOM 48 CD PRO A 4 -1.178 0.055 -4.287 1.00 0.00 C ATOM 0 HA PRO A 4 -2.785 2.576 -3.288 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -3.920 0.391 -5.073 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -3.540 2.045 -5.508 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -1.942 0.066 -6.297 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -1.253 1.594 -5.787 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -1.365 -1.019 -4.295 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -0.097 0.191 -4.305 1.00 0.00 H new ATOM 56 N TRP A 5 -4.470 -0.129 -2.530 1.00 0.00 N ATOM 57 CA TRP A 5 -5.635 -0.589 -1.777 1.00 0.00 C ATOM 58 C TRP A 5 -5.227 -1.476 -0.604 1.00 0.00 C ATOM 59 O TRP A 5 -6.030 -2.264 -0.104 1.00 0.00 O ATOM 60 CB TRP A 5 -6.599 -1.350 -2.694 1.00 0.00 C ATOM 61 CG TRP A 5 -5.914 -2.105 -3.793 1.00 0.00 C ATOM 62 CD1 TRP A 5 -5.340 -3.341 -3.705 1.00 0.00 C ATOM 63 CD2 TRP A 5 -5.729 -1.671 -5.145 1.00 0.00 C ATOM 64 NE1 TRP A 5 -4.810 -3.702 -4.920 1.00 0.00 N ATOM 65 CE2 TRP A 5 -5.037 -2.693 -5.820 1.00 0.00 C ATOM 66 CE3 TRP A 5 -6.084 -0.517 -5.850 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -4.692 -2.596 -7.166 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -5.741 -0.422 -7.186 1.00 0.00 C ATOM 69 CH2 TRP A 5 -5.051 -1.456 -7.832 1.00 0.00 C ATOM 0 H TRP A 5 -3.905 -0.876 -2.933 1.00 0.00 H new ATOM 0 HA TRP A 5 -6.138 0.292 -1.379 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -7.182 -2.048 -2.094 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -7.302 -0.643 -3.134 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -5.307 -3.946 -2.811 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -4.327 -4.578 -5.120 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -6.616 0.285 -5.360 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -4.160 -3.392 -7.666 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -6.010 0.465 -7.741 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -4.797 -1.351 -8.877 1.00 0.00 H new ATOM 80 N SER A 6 -3.979 -1.345 -0.165 1.00 0.00 N ATOM 81 CA SER A 6 -3.475 -2.131 0.946 1.00 0.00 C ATOM 82 C SER A 6 -2.178 -1.522 1.479 1.00 0.00 C ATOM 83 O SER A 6 -2.020 -0.301 1.495 1.00 0.00 O ATOM 84 CB SER A 6 -3.263 -3.583 0.505 1.00 0.00 C ATOM 85 OG SER A 6 -2.099 -3.711 -0.292 1.00 0.00 O ATOM 0 H SER A 6 -3.299 -0.699 -0.566 1.00 0.00 H new ATOM 0 HA SER A 6 -4.207 -2.122 1.753 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.178 -4.224 1.383 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.132 -3.926 -0.057 1.00 0.00 H new ATOM 0 HG SER A 6 -1.995 -4.644 -0.572 1.00 0.00 H new ATOM 91 N ASP A 7 -1.258 -2.370 1.914 1.00 0.00 N ATOM 92 CA ASP A 7 0.017 -1.913 2.447 1.00 0.00 C ATOM 93 C ASP A 7 1.177 -2.617 1.734 1.00 0.00 C ATOM 94 O ASP A 7 1.111 -2.861 0.530 1.00 0.00 O ATOM 95 CB ASP A 7 0.063 -2.160 3.960 1.00 0.00 C ATOM 96 CG ASP A 7 0.109 -3.636 4.307 1.00 0.00 C ATOM 97 OD1 ASP A 7 -0.293 -4.459 3.457 1.00 0.00 O ATOM 98 OD2 ASP A 7 0.547 -3.969 5.428 1.00 0.00 O ATOM 0 H ASP A 7 -1.372 -3.384 1.908 1.00 0.00 H new ATOM 0 HA ASP A 7 0.119 -0.842 2.269 1.00 0.00 H new ATOM 0 HB2 ASP A 7 0.938 -1.664 4.379 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -0.813 -1.708 4.425 1.00 0.00 H new ATOM 103 N GLY A 8 2.236 -2.939 2.473 1.00 0.00 N ATOM 104 CA GLY A 8 3.378 -3.607 1.877 1.00 0.00 C ATOM 105 C GLY A 8 4.694 -3.171 2.499 1.00 0.00 C ATOM 106 O GLY A 8 4.864 -3.264 3.715 1.00 0.00 O ATOM 0 H GLY A 8 2.322 -2.749 3.471 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.265 -4.685 1.991 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.399 -3.400 0.807 1.00 0.00 H new ATOM 110 N PRO A 9 5.654 -2.688 1.689 1.00 0.00 N ATOM 111 CA PRO A 9 6.957 -2.242 2.193 1.00 0.00 C ATOM 112 C PRO A 9 6.858 -0.941 2.984 1.00 0.00 C ATOM 113 O PRO A 9 7.435 0.077 2.600 1.00 0.00 O ATOM 114 CB PRO A 9 7.778 -2.035 0.919 1.00 0.00 C ATOM 115 CG PRO A 9 6.770 -1.743 -0.138 1.00 0.00 C ATOM 116 CD PRO A 9 5.547 -2.538 0.225 1.00 0.00 C ATOM 0 HA PRO A 9 7.395 -2.961 2.885 1.00 0.00 H new ATOM 0 HB2 PRO A 9 8.483 -1.211 1.032 1.00 0.00 H new ATOM 0 HB3 PRO A 9 8.361 -2.923 0.675 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.545 -0.677 -0.179 1.00 0.00 H new ATOM 0 HG3 PRO A 9 7.143 -2.028 -1.122 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.632 -2.018 -0.059 1.00 0.00 H new ATOM 0 HD3 PRO A 9 5.534 -3.505 -0.277 1.00 0.00 H new ATOM 124 N CYS A 10 6.123 -0.981 4.091 1.00 0.00 N ATOM 125 CA CYS A 10 5.949 0.194 4.936 1.00 0.00 C ATOM 126 C CYS A 10 6.078 -0.173 6.411 1.00 0.00 C ATOM 127 O CYS A 10 5.607 0.615 7.259 1.00 0.00 O ATOM 128 CB CYS A 10 4.587 0.839 4.676 1.00 0.00 C ATOM 129 SG CYS A 10 4.537 1.896 3.194 1.00 0.00 S ATOM 130 OXT CYS A 10 6.647 -1.245 6.707 1.00 0.00 O ATOM 0 H CYS A 10 5.639 -1.815 4.423 1.00 0.00 H new ATOM 0 HA CYS A 10 6.734 0.908 4.688 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.838 0.053 4.575 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.308 1.436 5.544 1.00 0.00 H new ATOM 0 HG CYS A 10 3.344 2.395 3.057 1.00 0.00 H new