USER MOD reduce.3.24.130724 H: found=0, std=0, add=65, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 78 hydrogens (27 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 NoAdj-H: A 4 NLE HN2 : A 4 NLE N : A 3 ACE C :(H bumps) USER MOD NoAdj-H: A 4 NLE H : A 4 NLE N : A 3 ACE C :(H bumps) USER MOD NoAdj-H: A 11 LYS HZ1 : A 11 LYS NZ : A 5 ASP CG :(NH2R) USER MOD NoAdj-H: A 11 LYS HZ2 : A 11 LYS NZ : A 5 ASP CG :(NH2R) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 3 1.870 -3.668 2.844 1.00 1.42 C HETATM 2 O ACE A 3 1.487 -3.828 1.686 1.00 25.23 O HETATM 3 CH3 ACE A 3 2.755 -4.697 3.517 1.00 11.32 C HETATM 0 H1 ACE A 3 3.697 -4.232 3.808 1.00 11.32 H new HETATM 0 H2 ACE A 3 2.253 -5.085 4.403 1.00 11.32 H new HETATM 0 H3 ACE A 3 2.953 -5.515 2.825 1.00 11.32 H new HETATM 7 N NLE A 4 1.541 -2.612 3.585 1.00 24.32 N HETATM 8 CA NLE A 4 0.643 -1.531 3.088 1.00 22.54 C HETATM 9 C NLE A 4 1.458 -0.283 2.618 1.00 51.12 C HETATM 10 O NLE A 4 2.223 0.328 3.369 1.00 4.44 O HETATM 11 CB NLE A 4 -0.401 -1.243 4.189 1.00 51.41 C HETATM 12 CG NLE A 4 -1.549 -0.293 3.788 1.00 53.53 C HETATM 13 CD NLE A 4 -2.775 -0.324 4.717 1.00 13.25 C HETATM 14 CE NLE A 4 -2.536 0.365 6.067 1.00 21.12 C HETATM 0 HG3 NLE A 4 -1.163 0.726 3.756 1.00 53.53 H new HETATM 0 HG2 NLE A 4 -1.872 -0.544 2.777 1.00 53.53 H new HETATM 0 HE3 NLE A 4 -1.718 -0.132 6.589 1.00 21.12 H new HETATM 0 HE2 NLE A 4 -2.279 1.411 5.901 1.00 21.12 H new HETATM 0 HE1 NLE A 4 -3.441 0.306 6.671 1.00 21.12 H new HETATM 0 HD3 NLE A 4 -3.614 0.158 4.215 1.00 13.25 H new HETATM 0 HD2 NLE A 4 -3.062 -1.361 4.893 1.00 13.25 H new HETATM 0 HB3 NLE A 4 -0.833 -2.190 4.511 1.00 51.41 H new HETATM 0 HB2 NLE A 4 0.114 -0.818 5.051 1.00 51.41 H new HETATM 0 HA NLE A 4 0.105 -1.843 2.193 1.00 22.54 H new ATOM 26 N ASP A 5 1.275 0.059 1.340 1.00 42.23 N ATOM 27 CA ASP A 5 2.116 1.043 0.602 1.00 14.33 C ATOM 28 C ASP A 5 1.269 2.247 0.044 1.00 70.04 C ATOM 29 O ASP A 5 0.176 2.007 -0.482 1.00 71.01 O ATOM 30 CB ASP A 5 2.785 0.303 -0.586 1.00 73.01 C ATOM 31 CG ASP A 5 3.944 -0.641 -0.248 1.00 3.02 C ATOM 32 OD1 ASP A 5 5.091 -0.202 -0.161 1.00 41.31 O ATOM 0 H ASP A 5 0.530 -0.339 0.768 1.00 42.23 H new ATOM 0 HA ASP A 5 2.855 1.453 1.290 1.00 14.33 H new ATOM 0 HB2 ASP A 5 2.017 -0.273 -1.103 1.00 73.01 H new ATOM 0 HB3 ASP A 5 3.150 1.051 -1.290 1.00 73.01 H new ATOM 37 N PRO A 6 1.704 3.542 0.087 1.00 64.04 N ATOM 38 CA PRO A 6 0.895 4.680 -0.444 1.00 44.43 C ATOM 39 C PRO A 6 0.763 4.736 -2.017 1.00 31.44 C ATOM 40 O PRO A 6 1.713 4.322 -2.695 1.00 1.02 O ATOM 41 CB PRO A 6 1.637 5.888 0.162 1.00 53.11 C ATOM 42 CG PRO A 6 3.094 5.439 0.295 1.00 4.15 C ATOM 43 CD PRO A 6 3.001 3.957 0.658 1.00 41.55 C ATOM 0 HA PRO A 6 -0.157 4.616 -0.167 1.00 44.43 H new ATOM 0 HB2 PRO A 6 1.552 6.765 -0.480 1.00 53.11 H new ATOM 0 HB3 PRO A 6 1.219 6.161 1.131 1.00 53.11 H new ATOM 0 HG2 PRO A 6 3.642 5.587 -0.635 1.00 4.15 H new ATOM 0 HG3 PRO A 6 3.616 6.005 1.066 1.00 4.15 H new ATOM 0 HD2 PRO A 6 3.827 3.387 0.233 1.00 41.55 H new ATOM 0 HD3 PRO A 6 3.031 3.806 1.737 1.00 41.55 H new ATOM 51 N PRO A 7 -0.346 5.231 -2.656 1.00 22.14 N ATOM 52 CA PRO A 7 -1.504 5.891 -1.980 1.00 10.30 C ATOM 53 C PRO A 7 -2.760 4.970 -1.751 1.00 31.43 C ATOM 54 O PRO A 7 -3.857 5.225 -2.258 1.00 11.54 O ATOM 55 CB PRO A 7 -1.737 7.049 -2.975 1.00 73.35 C ATOM 56 CG PRO A 7 -1.484 6.441 -4.358 1.00 73.14 C ATOM 57 CD PRO A 7 -0.365 5.425 -4.123 1.00 50.35 C ATOM 0 HA PRO A 7 -1.316 6.191 -0.949 1.00 10.30 H new ATOM 0 HB2 PRO A 7 -2.751 7.440 -2.895 1.00 73.35 H new ATOM 0 HB3 PRO A 7 -1.059 7.880 -2.779 1.00 73.35 H new ATOM 0 HG2 PRO A 7 -2.380 5.962 -4.752 1.00 73.14 H new ATOM 0 HG3 PRO A 7 -1.186 7.202 -5.079 1.00 73.14 H new ATOM 0 HD2 PRO A 7 -0.562 4.489 -4.645 1.00 50.35 H new ATOM 0 HD3 PRO A 7 0.593 5.797 -4.487 1.00 50.35 H new HETATM 65 N 4J2 A 8 -2.586 3.909 -0.954 1.00 55.11 N HETATM 66 CA 4J2 A 8 -3.656 2.937 -0.586 1.00 24.43 C HETATM 67 CB 4J2 A 8 -3.801 2.742 0.965 1.00 10.34 C HETATM 68 CG 4J2 A 8 -2.748 3.309 1.941 1.00 12.23 C HETATM 69 CD1 4J2 A 8 -1.505 2.699 2.055 1.00 0.11 C HETATM 70 CD2 4J2 A 8 -3.013 4.473 2.654 1.00 72.21 C HETATM 71 CE1 4J2 A 8 -0.509 3.242 2.860 1.00 51.02 C HETATM 72 CZ1 4J2 A 8 -0.746 4.422 3.562 1.00 50.12 C HETATM 73 CZ2 4J2 A 8 0.242 5.005 4.357 1.00 30.24 C HETATM 74 CZ3 4J2 A 8 -0.021 6.186 5.045 1.00 44.51 C HETATM 75 CE2 4J2 A 8 -2.033 5.054 3.461 1.00 75.11 C HETATM 76 CE3 4J2 A 8 -2.272 6.237 4.162 1.00 3.32 C HETATM 77 CE4 4J2 A 8 -1.268 6.797 4.948 1.00 51.13 C HETATM 78 C 4J2 A 8 -3.502 1.600 -1.377 1.00 22.34 C HETATM 80 O 4J2 A 8 -4.366 1.255 -2.188 1.00 52.33 O ATOM 91 N ARG A 9 -2.402 0.867 -1.148 1.00 0.00 N ATOM 92 CA ARG A 9 -2.032 -0.344 -1.928 1.00 0.00 C ATOM 93 C ARG A 9 -1.540 -1.465 -0.958 1.00 0.00 C ATOM 94 O ARG A 9 -0.887 -1.194 0.055 1.00 0.00 O ATOM 95 CB ARG A 9 -0.907 0.000 -2.946 1.00 0.00 C ATOM 96 CG ARG A 9 -1.161 1.122 -3.985 1.00 0.00 C ATOM 97 CD ARG A 9 -2.275 0.814 -5.004 1.00 0.00 C ATOM 98 NE ARG A 9 -2.489 1.975 -5.907 1.00 0.00 N ATOM 99 CZ ARG A 9 -3.342 2.979 -5.696 1.00 0.00 C ATOM 100 NH1 ARG A 9 -4.113 3.090 -4.646 1.00 0.00 N ATOM 101 NH2 ARG A 9 -3.400 3.906 -6.597 1.00 0.00 N ATOM 0 H ARG A 9 -1.733 1.092 -0.412 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.908 -0.696 -2.473 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.018 0.272 -2.377 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.668 -0.911 -3.495 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.416 2.039 -3.454 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.235 1.314 -4.526 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -2.007 -0.065 -5.590 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.201 0.578 -4.479 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.935 2.007 -6.763 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.087 2.377 -3.917 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -4.740 3.889 -4.556 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.808 3.849 -7.426 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -4.038 4.693 -6.478 1.00 0.00 H new ATOM 114 N TRP A 10 -1.824 -2.736 -1.281 1.00 0.00 N ATOM 115 CA TRP A 10 -1.446 -3.891 -0.428 1.00 0.00 C ATOM 116 C TRP A 10 -0.538 -4.894 -1.212 1.00 0.00 C ATOM 117 O TRP A 10 -0.896 -5.424 -2.268 1.00 0.00 O ATOM 118 CB TRP A 10 -2.761 -4.511 0.105 1.00 0.00 C ATOM 119 CG TRP A 10 -2.584 -5.759 0.973 1.00 0.00 C ATOM 120 CD1 TRP A 10 -2.744 -7.073 0.500 1.00 0.00 C ATOM 121 CD2 TRP A 10 -2.068 -5.875 2.247 1.00 0.00 C ATOM 122 NE1 TRP A 10 -2.338 -8.025 1.456 1.00 0.00 N ATOM 123 CE2 TRP A 10 -1.903 -7.255 2.524 1.00 0.00 C ATOM 124 CE3 TRP A 10 -1.648 -4.897 3.183 1.00 0.00 C ATOM 125 CZ2 TRP A 10 -1.296 -7.668 3.731 1.00 0.00 C ATOM 126 CZ3 TRP A 10 -1.070 -5.329 4.379 1.00 0.00 C ATOM 127 CH2 TRP A 10 -0.892 -6.692 4.647 1.00 0.00 C ATOM 0 H TRP A 10 -2.319 -2.999 -2.133 1.00 0.00 H new ATOM 0 HA TRP A 10 -0.838 -3.584 0.423 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -3.292 -3.756 0.685 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -3.395 -4.765 -0.744 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -3.131 -7.322 -0.477 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.359 -9.042 1.380 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -1.772 -3.844 2.977 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -1.147 -8.717 3.942 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -0.755 -4.599 5.110 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -0.435 -6.994 5.577 1.00 0.00 H new ATOM 138 N LYS A 11 0.611 -5.197 -0.605 1.00 74.43 N ATOM 139 CA LYS A 11 1.554 -6.246 -1.072 1.00 4.20 C ATOM 140 C LYS A 11 1.266 -7.592 -0.334 1.00 11.04 C ATOM 141 O LYS A 11 1.808 -7.916 0.721 1.00 35.41 O ATOM 142 CB LYS A 11 2.995 -5.727 -0.806 1.00 41.10 C ATOM 143 CG LYS A 11 3.480 -4.588 -1.736 1.00 44.10 C ATOM 144 CD LYS A 11 4.758 -3.860 -1.250 1.00 33.11 C ATOM 145 CE LYS A 11 4.638 -3.005 0.035 1.00 70.12 C ATOM 146 NZ LYS A 11 3.628 -1.931 -0.107 1.00 43.51 N ATOM 0 H LYS A 11 0.928 -4.720 0.239 1.00 74.43 H new ATOM 0 HA LYS A 11 1.434 -6.444 -2.137 1.00 4.20 H new ATOM 0 HB2 LYS A 11 3.051 -5.378 0.225 1.00 41.10 H new ATOM 0 HB3 LYS A 11 3.686 -6.565 -0.897 1.00 41.10 H new ATOM 0 HG2 LYS A 11 3.667 -5.001 -2.727 1.00 44.10 H new ATOM 0 HG3 LYS A 11 2.679 -3.857 -1.842 1.00 44.10 H new ATOM 0 HD2 LYS A 11 5.532 -4.609 -1.086 1.00 33.11 H new ATOM 0 HD3 LYS A 11 5.106 -3.213 -2.055 1.00 33.11 H new ATOM 0 HE2 LYS A 11 4.369 -3.647 0.874 1.00 70.12 H new ATOM 0 HE3 LYS A 11 5.607 -2.563 0.269 1.00 70.12 H new ATOM 0 HZ3 LYS A 11 3.579 -1.382 0.775 1.00 43.51 H new HETATM 158 N NH2 A 12 0.389 -8.433 -0.845 1.00 24.35 N TER 161 NH2 A 12