USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 125 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 CYS N :NH3+ -174:sc= -0.0218 (180deg=-0.0616) USER MOD Single : A 5 GLN : amide:sc= -4.31! C(o=-4.3!,f=-11!) USER MOD Single : A 8 MET CE :methyl -158:sc= -0.194 (180deg=-0.809) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.521 4.802 2.891 1.00 0.00 N ATOM 2 CA CYS A 1 1.135 3.783 3.783 1.00 0.00 C ATOM 3 C CYS A 1 2.624 3.634 3.490 1.00 0.00 C ATOM 4 O CYS A 1 3.440 3.553 4.408 1.00 0.00 O ATOM 5 CB CYS A 1 0.413 2.453 3.569 1.00 0.00 C ATOM 6 SG CYS A 1 0.806 1.167 4.800 1.00 0.00 S ATOM 0 H1 CYS A 1 -0.467 4.961 3.174 1.00 0.00 H new ATOM 0 H2 CYS A 1 1.051 5.694 2.966 1.00 0.00 H new ATOM 0 H3 CYS A 1 0.549 4.465 1.908 1.00 0.00 H new ATOM 0 HA CYS A 1 1.033 4.098 4.822 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -0.662 2.632 3.582 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.662 2.076 2.577 1.00 0.00 H new ATOM 13 N ARG A 2 2.974 3.606 2.205 1.00 0.00 N ATOM 14 CA ARG A 2 4.371 3.474 1.800 1.00 0.00 C ATOM 15 C ARG A 2 4.570 3.890 0.345 1.00 0.00 C ATOM 16 O ARG A 2 5.257 4.872 0.065 1.00 0.00 O ATOM 17 CB ARG A 2 4.845 2.033 1.994 1.00 0.00 C ATOM 18 CG ARG A 2 6.322 1.831 1.698 1.00 0.00 C ATOM 19 CD ARG A 2 7.197 2.582 2.689 1.00 0.00 C ATOM 20 NE ARG A 2 8.621 2.386 2.425 1.00 0.00 N ATOM 21 CZ ARG A 2 9.235 2.805 1.322 1.00 0.00 C ATOM 22 NH1 ARG A 2 8.559 3.465 0.389 1.00 0.00 N ATOM 23 NH2 ARG A 2 10.529 2.571 1.154 1.00 0.00 N ATOM 0 H ARG A 2 2.313 3.673 1.431 1.00 0.00 H new ATOM 0 HA ARG A 2 4.963 4.138 2.430 1.00 0.00 H new ATOM 0 HB2 ARG A 2 4.644 1.729 3.021 1.00 0.00 H new ATOM 0 HB3 ARG A 2 4.261 1.378 1.348 1.00 0.00 H new ATOM 0 HG2 ARG A 2 6.559 0.768 1.734 1.00 0.00 H new ATOM 0 HG3 ARG A 2 6.541 2.172 0.686 1.00 0.00 H new ATOM 0 HD2 ARG A 2 6.964 3.646 2.644 1.00 0.00 H new ATOM 0 HD3 ARG A 2 6.967 2.248 3.701 1.00 0.00 H new ATOM 0 HE ARG A 2 9.177 1.899 3.128 1.00 0.00 H new ATOM 0 HH11 ARG A 2 7.565 3.653 0.516 1.00 0.00 H new ATOM 0 HH12 ARG A 2 9.034 3.784 -0.455 1.00 0.00 H new ATOM 0 HH21 ARG A 2 11.054 2.070 1.871 1.00 0.00 H new ATOM 0 HH22 ARG A 2 11.000 2.892 0.308 1.00 0.00 H new ATOM 37 N ARG A 3 3.970 3.139 -0.581 1.00 0.00 N ATOM 38 CA ARG A 3 4.097 3.442 -2.006 1.00 0.00 C ATOM 39 C ARG A 3 3.237 2.508 -2.854 1.00 0.00 C ATOM 40 O ARG A 3 3.591 2.187 -3.990 1.00 0.00 O ATOM 41 CB ARG A 3 5.559 3.320 -2.435 1.00 0.00 C ATOM 42 CG ARG A 3 6.154 1.955 -2.138 1.00 0.00 C ATOM 43 CD ARG A 3 7.617 1.881 -2.541 1.00 0.00 C ATOM 44 NE ARG A 3 8.212 0.589 -2.208 1.00 0.00 N ATOM 45 CZ ARG A 3 9.482 0.278 -2.449 1.00 0.00 C ATOM 46 NH1 ARG A 3 10.287 1.161 -3.026 1.00 0.00 N ATOM 47 NH2 ARG A 3 9.950 -0.917 -2.113 1.00 0.00 N ATOM 0 H ARG A 3 3.396 2.323 -0.371 1.00 0.00 H new ATOM 0 HA ARG A 3 3.749 4.463 -2.163 1.00 0.00 H new ATOM 0 HB2 ARG A 3 5.636 3.519 -3.504 1.00 0.00 H new ATOM 0 HB3 ARG A 3 6.146 4.084 -1.926 1.00 0.00 H new ATOM 0 HG2 ARG A 3 6.058 1.740 -1.074 1.00 0.00 H new ATOM 0 HG3 ARG A 3 5.591 1.189 -2.670 1.00 0.00 H new ATOM 0 HD2 ARG A 3 7.707 2.056 -3.613 1.00 0.00 H new ATOM 0 HD3 ARG A 3 8.171 2.675 -2.041 1.00 0.00 H new ATOM 0 HE ARG A 3 7.620 -0.114 -1.766 1.00 0.00 H new ATOM 0 HH11 ARG A 3 9.932 2.081 -3.286 1.00 0.00 H new ATOM 0 HH12 ARG A 3 11.261 0.920 -3.210 1.00 0.00 H new ATOM 0 HH21 ARG A 3 9.335 -1.599 -1.669 1.00 0.00 H new ATOM 0 HH22 ARG A 3 10.925 -1.154 -2.299 1.00 0.00 H new ATOM 61 N TRP A 4 2.113 2.074 -2.296 1.00 0.00 N ATOM 62 CA TRP A 4 1.204 1.174 -3.000 1.00 0.00 C ATOM 63 C TRP A 4 -0.072 0.930 -2.207 1.00 0.00 C ATOM 64 O TRP A 4 -1.173 1.133 -2.718 1.00 0.00 O ATOM 65 CB TRP A 4 1.880 -0.168 -3.339 1.00 0.00 C ATOM 66 CG TRP A 4 2.798 -0.720 -2.279 1.00 0.00 C ATOM 67 CD1 TRP A 4 3.185 -0.129 -1.108 1.00 0.00 C ATOM 68 CD2 TRP A 4 3.440 -2.000 -2.306 1.00 0.00 C ATOM 69 NE1 TRP A 4 4.043 -0.950 -0.423 1.00 0.00 N ATOM 70 CE2 TRP A 4 4.212 -2.108 -1.134 1.00 0.00 C ATOM 71 CE3 TRP A 4 3.439 -3.062 -3.211 1.00 0.00 C ATOM 72 CZ2 TRP A 4 4.976 -3.236 -0.847 1.00 0.00 C ATOM 73 CZ3 TRP A 4 4.196 -4.184 -2.924 1.00 0.00 C ATOM 74 CH2 TRP A 4 4.955 -4.263 -1.751 1.00 0.00 C ATOM 0 H TRP A 4 1.808 2.330 -1.357 1.00 0.00 H new ATOM 0 HA TRP A 4 0.938 1.669 -3.934 1.00 0.00 H new ATOM 0 HB2 TRP A 4 1.103 -0.905 -3.541 1.00 0.00 H new ATOM 0 HB3 TRP A 4 2.450 -0.045 -4.260 1.00 0.00 H new ATOM 0 HD1 TRP A 4 2.861 0.845 -0.771 1.00 0.00 H new ATOM 0 HE1 TRP A 4 4.484 -0.733 0.471 1.00 0.00 H new ATOM 0 HE3 TRP A 4 2.858 -3.009 -4.120 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 5.564 -3.298 0.057 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 4.201 -5.013 -3.617 1.00 0.00 H new ATOM 0 HH2 TRP A 4 5.536 -5.152 -1.555 1.00 0.00 H new ATOM 85 N GLN A 5 0.072 0.499 -0.962 1.00 0.00 N ATOM 86 CA GLN A 5 -1.081 0.239 -0.119 1.00 0.00 C ATOM 87 C GLN A 5 -1.493 1.479 0.659 1.00 0.00 C ATOM 88 O GLN A 5 -1.671 1.425 1.872 1.00 0.00 O ATOM 89 CB GLN A 5 -0.806 -0.916 0.841 1.00 0.00 C ATOM 90 CG GLN A 5 -0.932 -2.290 0.202 1.00 0.00 C ATOM 91 CD GLN A 5 0.187 -2.616 -0.758 1.00 0.00 C ATOM 92 OE1 GLN A 5 1.351 -2.692 -0.373 1.00 0.00 O ATOM 93 NE2 GLN A 5 -0.170 -2.818 -2.018 1.00 0.00 N ATOM 0 H GLN A 5 0.973 0.323 -0.517 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.906 -0.040 -0.775 1.00 0.00 H new ATOM 0 HB2 GLN A 5 0.199 -0.806 1.248 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -1.499 -0.851 1.680 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -0.957 -3.046 0.987 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -1.883 -2.349 -0.328 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -1.151 -2.743 -2.288 1.00 0.00 H new ATOM 0 HE22 GLN A 5 0.536 -3.048 -2.717 1.00 0.00 H new ATOM 102 N TRP A 6 -1.665 2.591 -0.043 1.00 0.00 N ATOM 103 CA TRP A 6 -2.087 3.828 0.604 1.00 0.00 C ATOM 104 C TRP A 6 -3.602 3.824 0.746 1.00 0.00 C ATOM 105 O TRP A 6 -4.146 4.140 1.804 1.00 0.00 O ATOM 106 CB TRP A 6 -1.614 5.063 -0.176 1.00 0.00 C ATOM 107 CG TRP A 6 -0.915 4.750 -1.470 1.00 0.00 C ATOM 108 CD1 TRP A 6 0.418 4.898 -1.734 1.00 0.00 C ATOM 109 CD2 TRP A 6 -1.510 4.262 -2.681 1.00 0.00 C ATOM 110 NE1 TRP A 6 0.689 4.523 -3.028 1.00 0.00 N ATOM 111 CE2 TRP A 6 -0.478 4.132 -3.630 1.00 0.00 C ATOM 112 CE3 TRP A 6 -2.813 3.919 -3.056 1.00 0.00 C ATOM 113 CZ2 TRP A 6 -0.708 3.676 -4.925 1.00 0.00 C ATOM 114 CZ3 TRP A 6 -3.040 3.466 -4.342 1.00 0.00 C ATOM 115 CH2 TRP A 6 -1.993 3.348 -5.263 1.00 0.00 C ATOM 0 H TRP A 6 -1.521 2.663 -1.050 1.00 0.00 H new ATOM 0 HA TRP A 6 -1.629 3.881 1.592 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -2.476 5.697 -0.387 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -0.940 5.641 0.456 1.00 0.00 H new ATOM 0 HD1 TRP A 6 1.152 5.258 -1.028 1.00 0.00 H new ATOM 0 HE1 TRP A 6 1.609 4.534 -3.468 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -3.628 4.007 -2.353 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 0.099 3.584 -5.637 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -4.043 3.199 -4.641 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -2.203 2.991 -6.260 1.00 0.00 H new ATOM 126 N ARG A 7 -4.266 3.418 -0.326 1.00 0.00 N ATOM 127 CA ARG A 7 -5.716 3.308 -0.352 1.00 0.00 C ATOM 128 C ARG A 7 -6.083 1.832 -0.423 1.00 0.00 C ATOM 129 O ARG A 7 -6.997 1.364 0.255 1.00 0.00 O ATOM 130 CB ARG A 7 -6.291 4.055 -1.558 1.00 0.00 C ATOM 131 CG ARG A 7 -5.972 5.544 -1.583 1.00 0.00 C ATOM 132 CD ARG A 7 -6.714 6.306 -0.494 1.00 0.00 C ATOM 133 NE ARG A 7 -6.175 6.043 0.837 1.00 0.00 N ATOM 134 CZ ARG A 7 -6.728 6.496 1.959 1.00 0.00 C ATOM 135 NH1 ARG A 7 -7.834 7.227 1.911 1.00 0.00 N ATOM 136 NH2 ARG A 7 -6.174 6.219 3.131 1.00 0.00 N ATOM 0 H ARG A 7 -3.814 3.156 -1.202 1.00 0.00 H new ATOM 0 HA ARG A 7 -6.136 3.756 0.549 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -5.908 3.598 -2.470 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -7.373 3.927 -1.568 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.899 5.687 -1.458 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -6.237 5.955 -2.557 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -6.659 7.375 -0.700 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -7.769 6.031 -0.517 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.327 5.481 0.911 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -8.264 7.444 1.012 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -8.255 7.572 2.774 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -5.323 5.658 3.173 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -6.599 6.567 3.991 1.00 0.00 H new ATOM 150 N MET A 8 -5.329 1.109 -1.246 1.00 0.00 N ATOM 151 CA MET A 8 -5.514 -0.324 -1.424 1.00 0.00 C ATOM 152 C MET A 8 -4.624 -1.095 -0.450 1.00 0.00 C ATOM 153 O MET A 8 -3.773 -1.879 -0.862 1.00 0.00 O ATOM 154 CB MET A 8 -5.195 -0.719 -2.868 1.00 0.00 C ATOM 155 CG MET A 8 -3.830 -0.250 -3.347 1.00 0.00 C ATOM 156 SD MET A 8 -3.483 -0.737 -5.048 1.00 0.00 S ATOM 157 CE MET A 8 -3.598 -2.521 -4.922 1.00 0.00 C ATOM 0 H MET A 8 -4.573 1.502 -1.807 1.00 0.00 H new ATOM 0 HA MET A 8 -6.554 -0.575 -1.216 1.00 0.00 H new ATOM 0 HB2 MET A 8 -5.248 -1.804 -2.958 1.00 0.00 H new ATOM 0 HB3 MET A 8 -5.961 -0.307 -3.525 1.00 0.00 H new ATOM 0 HG2 MET A 8 -3.775 0.836 -3.266 1.00 0.00 H new ATOM 0 HG3 MET A 8 -3.060 -0.658 -2.692 1.00 0.00 H new ATOM 0 HE1 MET A 8 -3.047 -2.980 -5.743 1.00 0.00 H new ATOM 0 HE2 MET A 8 -3.173 -2.847 -3.973 1.00 0.00 H new ATOM 0 HE3 MET A 8 -4.644 -2.823 -4.974 1.00 0.00 H new ATOM 167 N LYS A 9 -4.821 -0.834 0.842 1.00 0.00 N ATOM 168 CA LYS A 9 -4.044 -1.465 1.911 1.00 0.00 C ATOM 169 C LYS A 9 -4.323 -2.962 2.033 1.00 0.00 C ATOM 170 O LYS A 9 -4.759 -3.435 3.083 1.00 0.00 O ATOM 171 CB LYS A 9 -4.349 -0.778 3.243 1.00 0.00 C ATOM 172 CG LYS A 9 -3.974 0.693 3.272 1.00 0.00 C ATOM 173 CD LYS A 9 -4.633 1.418 4.435 1.00 0.00 C ATOM 174 CE LYS A 9 -4.193 0.850 5.776 1.00 0.00 C ATOM 175 NZ LYS A 9 -4.867 1.532 6.915 1.00 0.00 N ATOM 0 H LYS A 9 -5.525 -0.178 1.179 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.991 -1.350 1.656 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.413 -0.877 3.457 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.814 -1.296 4.039 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -2.891 0.791 3.348 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.271 1.163 2.335 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.385 2.478 4.390 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.716 1.340 4.345 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.415 -0.217 5.809 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.113 0.954 5.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.541 1.116 7.811 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -4.635 2.546 6.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -5.897 1.411 6.832 1.00 0.00 H new ATOM 189 N LYS A 10 -4.053 -3.707 0.970 1.00 0.00 N ATOM 190 CA LYS A 10 -4.258 -5.147 0.982 1.00 0.00 C ATOM 191 C LYS A 10 -3.013 -5.850 1.512 1.00 0.00 C ATOM 192 O LYS A 10 -3.100 -6.735 2.364 1.00 0.00 O ATOM 193 CB LYS A 10 -4.601 -5.650 -0.424 1.00 0.00 C ATOM 194 CG LYS A 10 -3.540 -5.332 -1.467 1.00 0.00 C ATOM 195 CD LYS A 10 -3.935 -5.842 -2.844 1.00 0.00 C ATOM 196 CE LYS A 10 -4.079 -7.356 -2.862 1.00 0.00 C ATOM 197 NZ LYS A 10 -4.478 -7.863 -4.204 1.00 0.00 N ATOM 0 H LYS A 10 -3.692 -3.338 0.090 1.00 0.00 H new ATOM 0 HA LYS A 10 -5.095 -5.376 1.642 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.749 -6.729 -0.387 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.548 -5.209 -0.736 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.383 -4.254 -1.509 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.592 -5.781 -1.171 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.876 -5.383 -3.146 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.184 -5.539 -3.574 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.134 -7.813 -2.568 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.823 -7.658 -2.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -4.565 -8.899 -4.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.392 -7.447 -4.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.756 -7.598 -4.904 1.00 0.00 H new ATOM 211 N LEU A 11 -1.854 -5.436 1.008 1.00 0.00 N ATOM 212 CA LEU A 11 -0.582 -6.007 1.430 1.00 0.00 C ATOM 213 C LEU A 11 -0.031 -5.250 2.638 1.00 0.00 C ATOM 214 O LEU A 11 0.969 -5.649 3.235 1.00 0.00 O ATOM 215 CB LEU A 11 0.426 -5.972 0.277 1.00 0.00 C ATOM 216 CG LEU A 11 1.744 -6.709 0.536 1.00 0.00 C ATOM 217 CD1 LEU A 11 1.488 -8.178 0.837 1.00 0.00 C ATOM 218 CD2 LEU A 11 2.674 -6.565 -0.658 1.00 0.00 C ATOM 0 H LEU A 11 -1.771 -4.703 0.303 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.748 -7.045 1.717 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -0.044 -6.402 -0.607 1.00 0.00 H new ATOM 0 HB3 LEU A 11 0.651 -4.931 0.044 1.00 0.00 H new ATOM 0 HG LEU A 11 2.223 -6.261 1.406 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.437 -8.683 1.018 1.00 0.00 H new ATOM 0 HD12 LEU A 11 0.857 -8.264 1.722 1.00 0.00 H new ATOM 0 HD13 LEU A 11 0.986 -8.641 -0.013 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.606 -7.094 -0.459 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.198 -6.988 -1.543 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.885 -5.509 -0.829 1.00 0.00 H new ATOM 230 N GLY A 12 -0.694 -4.150 2.983 1.00 0.00 N ATOM 231 CA GLY A 12 -0.268 -3.336 4.109 1.00 0.00 C ATOM 232 C GLY A 12 1.027 -2.602 3.828 1.00 0.00 C ATOM 233 O GLY A 12 1.833 -2.377 4.731 1.00 0.00 O ATOM 0 H GLY A 12 -1.524 -3.806 2.500 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -1.048 -2.614 4.348 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -0.141 -3.970 4.986 1.00 0.00 H new ATOM 237 N CYS A 13 1.210 -2.229 2.565 1.00 0.00 N ATOM 238 CA CYS A 13 2.395 -1.509 2.114 1.00 0.00 C ATOM 239 C CYS A 13 3.662 -2.094 2.722 1.00 0.00 C ATOM 240 O CYS A 13 4.708 -1.414 2.669 1.00 0.00 O ATOM 241 CB CYS A 13 2.279 -0.019 2.434 1.00 0.00 C ATOM 242 SG CYS A 13 2.585 0.417 4.176 1.00 0.00 S ATOM 0 H CYS A 13 0.537 -2.419 1.823 1.00 0.00 H new ATOM 0 HA CYS A 13 2.461 -1.623 1.032 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.984 0.528 1.808 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.280 0.320 2.160 1.00 0.00 H new