USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 76 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 NoAdj-H: A 2 SEC H2 : A 2 SEC N : A 1 GLY C :(H bumps) USER MOD NoAdj-H: A 2 SEC H : A 2 SEC N : A 1 GLY C :(H bumps) USER MOD NoAdj-H: A 8 SEC H2 : A 8 SEC N : A 7 ARG C :(H bumps) USER MOD NoAdj-H: A 8 SEC H : A 8 SEC N : A 7 ARG C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 176:sc= 0 (180deg=-0.0175) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.138 6.358 -1.831 1.00 0.00 N ATOM 2 CA GLY A 1 -1.101 5.808 -1.316 1.00 0.00 C ATOM 3 C GLY A 1 -1.152 4.302 -1.452 1.00 0.00 C ATOM 4 O GLY A 1 -2.208 3.724 -1.700 1.00 0.00 O ATOM 0 H1 GLY A 1 0.104 7.396 -1.781 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.936 6.010 -1.262 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.264 6.063 -2.820 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.210 6.081 -0.266 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -1.943 6.249 -1.850 1.00 0.00 H new ATOM 8 N SEC A 2 -0.001 3.666 -1.290 1.00 0.00 N ATOM 9 CA SEC A 2 0.096 2.216 -1.398 1.00 0.00 C ATOM 10 CB SEC A 2 1.564 1.781 -1.377 1.00 0.00 C ATOM 11 SE SEC A 2 1.803 -0.164 -1.606 1.00 0.00 SE ATOM 12 C SEC A 2 -0.686 1.543 -0.273 1.00 0.00 C ATOM 13 O SEC A 2 -1.402 0.572 -0.492 1.00 0.00 O ATOM 0 HA SEC A 2 -0.341 1.905 -2.347 1.00 0.00 H new ATOM 18 N CYS A 3 -0.563 2.081 0.928 1.00 0.00 N ATOM 19 CA CYS A 3 -1.269 1.544 2.090 1.00 0.00 C ATOM 20 C CYS A 3 -2.759 1.884 2.038 1.00 0.00 C ATOM 21 O CYS A 3 -3.530 1.457 2.895 1.00 0.00 O ATOM 22 CB CYS A 3 -0.663 2.080 3.391 1.00 0.00 C ATOM 23 SG CYS A 3 0.885 1.268 3.931 1.00 0.00 S ATOM 0 H CYS A 3 0.021 2.893 1.130 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.158 0.460 2.067 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.471 3.146 3.270 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.403 1.978 4.185 1.00 0.00 H new ATOM 28 N SER A 4 -3.157 2.655 1.035 1.00 0.00 N ATOM 29 CA SER A 4 -4.548 3.049 0.880 1.00 0.00 C ATOM 30 C SER A 4 -5.312 2.016 0.057 1.00 0.00 C ATOM 31 O SER A 4 -6.500 1.784 0.279 1.00 0.00 O ATOM 32 CB SER A 4 -4.630 4.419 0.222 1.00 0.00 C ATOM 33 OG SER A 4 -3.771 5.343 0.872 1.00 0.00 O ATOM 0 H SER A 4 -2.533 3.020 0.315 1.00 0.00 H new ATOM 0 HA SER A 4 -5.007 3.104 1.867 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.356 4.339 -0.830 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.657 4.783 0.257 1.00 0.00 H new ATOM 0 HG SER A 4 -3.838 6.216 0.433 1.00 0.00 H new ATOM 39 N ASP A 5 -4.618 1.390 -0.884 1.00 0.00 N ATOM 40 CA ASP A 5 -5.224 0.372 -1.729 1.00 0.00 C ATOM 41 C ASP A 5 -5.111 -0.991 -1.061 1.00 0.00 C ATOM 42 O ASP A 5 -4.043 -1.362 -0.589 1.00 0.00 O ATOM 43 CB ASP A 5 -4.535 0.330 -3.087 1.00 0.00 C ATOM 44 CG ASP A 5 -5.103 -0.752 -3.982 1.00 0.00 C ATOM 45 OD1 ASP A 5 -6.207 -0.568 -4.532 1.00 0.00 O ATOM 46 OD2 ASP A 5 -4.459 -1.812 -4.116 1.00 0.00 O ATOM 0 H ASP A 5 -3.634 1.570 -1.081 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.275 0.621 -1.872 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.642 1.298 -3.577 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -3.468 0.160 -2.946 1.00 0.00 H new ATOM 51 N PRO A 6 -6.214 -1.748 -0.996 1.00 0.00 N ATOM 52 CA PRO A 6 -6.242 -3.073 -0.358 1.00 0.00 C ATOM 53 C PRO A 6 -5.203 -4.053 -0.911 1.00 0.00 C ATOM 54 O PRO A 6 -4.622 -4.836 -0.161 1.00 0.00 O ATOM 55 CB PRO A 6 -7.656 -3.580 -0.657 1.00 0.00 C ATOM 56 CG PRO A 6 -8.465 -2.351 -0.878 1.00 0.00 C ATOM 57 CD PRO A 6 -7.537 -1.359 -1.519 1.00 0.00 C ATOM 0 HA PRO A 6 -6.000 -2.998 0.702 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -7.667 -4.224 -1.537 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -8.049 -4.168 0.173 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -9.321 -2.557 -1.520 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.858 -1.967 0.063 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.573 -1.418 -2.607 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.792 -0.335 -1.247 1.00 0.00 H new ATOM 65 N ARG A 7 -4.979 -4.024 -2.220 1.00 0.00 N ATOM 66 CA ARG A 7 -4.024 -4.934 -2.842 1.00 0.00 C ATOM 67 C ARG A 7 -2.591 -4.422 -2.710 1.00 0.00 C ATOM 68 O ARG A 7 -1.638 -5.191 -2.764 1.00 0.00 O ATOM 69 CB ARG A 7 -4.396 -5.180 -4.303 1.00 0.00 C ATOM 70 CG ARG A 7 -3.455 -4.553 -5.322 1.00 0.00 C ATOM 71 CD ARG A 7 -4.196 -4.180 -6.591 1.00 0.00 C ATOM 72 NE ARG A 7 -5.061 -3.022 -6.376 1.00 0.00 N ATOM 73 CZ ARG A 7 -5.927 -2.543 -7.264 1.00 0.00 C ATOM 74 NH1 ARG A 7 -6.072 -3.132 -8.448 1.00 0.00 N ATOM 75 NH2 ARG A 7 -6.650 -1.472 -6.962 1.00 0.00 N ATOM 0 H ARG A 7 -5.442 -3.385 -2.867 1.00 0.00 H new ATOM 0 HA ARG A 7 -4.072 -5.886 -2.313 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.431 -6.255 -4.477 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -5.402 -4.796 -4.476 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -2.990 -3.665 -4.894 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -2.652 -5.251 -5.558 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -3.480 -3.960 -7.383 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -4.794 -5.027 -6.928 1.00 0.00 H new ATOM 0 HE ARG A 7 -4.995 -2.545 -5.477 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.517 -3.956 -8.679 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -6.738 -2.760 -9.125 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -6.539 -1.022 -6.054 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -7.316 -1.099 -7.638 1.00 0.00 H new ATOM 89 N SEC A 8 -2.438 -3.126 -2.540 1.00 0.00 N ATOM 90 CA SEC A 8 -1.113 -2.546 -2.403 1.00 0.00 C ATOM 91 CB SEC A 8 -1.100 -1.113 -2.949 1.00 0.00 C ATOM 92 SE SEC A 8 0.680 -0.538 -3.594 1.00 0.00 SE ATOM 93 C SEC A 8 -0.703 -2.577 -0.933 1.00 0.00 C ATOM 94 O SEC A 8 0.476 -2.685 -0.604 1.00 0.00 O ATOM 0 HA SEC A 8 -0.396 -3.128 -2.982 1.00 0.00 H new ATOM 99 N ALA A 9 -1.699 -2.492 -0.055 1.00 0.00 N ATOM 100 CA ALA A 9 -1.489 -2.506 1.388 1.00 0.00 C ATOM 101 C ALA A 9 -0.725 -3.743 1.851 1.00 0.00 C ATOM 102 O ALA A 9 0.058 -3.665 2.796 1.00 0.00 O ATOM 103 CB ALA A 9 -2.821 -2.417 2.115 1.00 0.00 C ATOM 0 H ALA A 9 -2.679 -2.411 -0.327 1.00 0.00 H new ATOM 0 HA ALA A 9 -0.880 -1.636 1.632 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.650 -2.428 3.191 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.326 -1.492 1.838 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.444 -3.267 1.838 1.00 0.00 H new ATOM 109 N TRP A 10 -0.951 -4.888 1.195 1.00 0.00 N ATOM 110 CA TRP A 10 -0.269 -6.118 1.578 1.00 0.00 C ATOM 111 C TRP A 10 1.241 -5.982 1.369 1.00 0.00 C ATOM 112 O TRP A 10 2.035 -6.723 1.946 1.00 0.00 O ATOM 113 CB TRP A 10 -0.865 -7.359 0.859 1.00 0.00 C ATOM 114 CG TRP A 10 -0.390 -7.639 -0.550 1.00 0.00 C ATOM 115 CD1 TRP A 10 0.902 -7.726 -0.989 1.00 0.00 C ATOM 116 CD2 TRP A 10 -1.213 -7.933 -1.693 1.00 0.00 C ATOM 117 NE1 TRP A 10 0.933 -8.023 -2.327 1.00 0.00 N ATOM 118 CE2 TRP A 10 -0.348 -8.159 -2.783 1.00 0.00 C ATOM 119 CE3 TRP A 10 -2.596 -8.017 -1.909 1.00 0.00 C ATOM 120 CZ2 TRP A 10 -0.816 -8.465 -4.058 1.00 0.00 C ATOM 121 CZ3 TRP A 10 -3.055 -8.321 -3.177 1.00 0.00 C ATOM 122 CH2 TRP A 10 -2.169 -8.543 -4.236 1.00 0.00 C ATOM 0 H TRP A 10 -1.593 -4.983 0.408 1.00 0.00 H new ATOM 0 HA TRP A 10 -0.436 -6.283 2.642 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -0.650 -8.237 1.468 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -1.949 -7.246 0.833 1.00 0.00 H new ATOM 0 HD1 TRP A 10 1.775 -7.581 -0.369 1.00 0.00 H new ATOM 0 HE1 TRP A 10 1.776 -8.126 -2.891 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -3.290 -7.847 -1.099 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -0.134 -8.635 -4.878 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -4.118 -8.388 -3.353 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -2.562 -8.781 -5.214 1.00 0.00 H new ATOM 133 N ARG A 11 1.625 -5.008 0.552 1.00 0.00 N ATOM 134 CA ARG A 11 3.024 -4.731 0.275 1.00 0.00 C ATOM 135 C ARG A 11 3.334 -3.296 0.704 1.00 0.00 C ATOM 136 O ARG A 11 4.061 -2.564 0.032 1.00 0.00 O ATOM 137 CB ARG A 11 3.311 -4.926 -1.219 1.00 0.00 C ATOM 138 CG ARG A 11 4.790 -4.875 -1.580 1.00 0.00 C ATOM 139 CD ARG A 11 4.992 -4.848 -3.085 1.00 0.00 C ATOM 140 NE ARG A 11 4.561 -6.093 -3.727 1.00 0.00 N ATOM 141 CZ ARG A 11 4.521 -6.271 -5.048 1.00 0.00 C ATOM 142 NH1 ARG A 11 4.840 -5.272 -5.864 1.00 0.00 N ATOM 143 NH2 ARG A 11 4.152 -7.447 -5.552 1.00 0.00 N ATOM 0 H ARG A 11 0.975 -4.391 0.065 1.00 0.00 H new ATOM 0 HA ARG A 11 3.660 -5.419 0.833 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.904 -5.887 -1.534 1.00 0.00 H new ATOM 0 HB3 ARG A 11 2.784 -4.156 -1.783 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.245 -3.990 -1.134 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.299 -5.742 -1.158 1.00 0.00 H new ATOM 0 HD2 ARG A 11 4.436 -4.012 -3.509 1.00 0.00 H new ATOM 0 HD3 ARG A 11 6.045 -4.674 -3.305 1.00 0.00 H new ATOM 0 HE ARG A 11 4.275 -6.868 -3.129 1.00 0.00 H new ATOM 0 HH11 ARG A 11 5.116 -4.368 -5.480 1.00 0.00 H new ATOM 0 HH12 ARG A 11 4.809 -5.409 -6.874 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.900 -8.213 -4.927 1.00 0.00 H new ATOM 0 HH22 ARG A 11 4.122 -7.582 -6.563 1.00 0.00 H new ATOM 157 N CYS A 12 2.757 -2.899 1.827 1.00 0.00 N ATOM 158 CA CYS A 12 2.941 -1.556 2.354 1.00 0.00 C ATOM 159 C CYS A 12 2.841 -1.564 3.874 1.00 0.00 C ATOM 160 O CYS A 12 2.833 -2.629 4.494 1.00 0.00 O ATOM 161 CB CYS A 12 1.883 -0.617 1.765 1.00 0.00 C ATOM 162 SG CYS A 12 2.046 1.131 2.269 1.00 0.00 S ATOM 0 H CYS A 12 2.153 -3.493 2.395 1.00 0.00 H new ATOM 0 HA CYS A 12 3.932 -1.201 2.072 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.932 -0.673 0.678 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.896 -0.975 2.058 1.00 0.00 H new TER 167 CYS A 12