USER MOD reduce.3.24.130724 H: found=0, std=0, add=67, 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 3 SEC H2 : A 3 SEC N : A 2 SEC C :(H bumps) USER MOD NoAdj-H: A 3 SEC H : A 3 SEC N : A 2 SEC 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 12 SEC H2 : A 12 SEC N : A 11 ARG C :(H bumps) USER MOD NoAdj-H: A 12 SEC H : A 12 SEC N : A 11 ARG C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -176:sc= 0 (180deg=-0.0102) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.335 2.693 0.965 1.00 0.00 N ATOM 2 CA GLY A 1 -9.189 2.043 -0.013 1.00 0.00 C ATOM 3 C GLY A 1 -8.401 1.185 -0.981 1.00 0.00 C ATOM 4 O GLY A 1 -8.828 0.096 -1.352 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.922 3.214 1.647 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.775 1.976 1.468 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.695 3.355 0.482 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.924 1.425 0.503 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.743 2.799 -0.569 1.00 0.00 H new ATOM 8 N SEC A 2 -7.227 1.664 -1.359 1.00 0.00 N ATOM 9 CA SEC A 2 -6.353 0.935 -2.260 1.00 0.00 C ATOM 10 CB SEC A 2 -5.653 1.900 -3.227 1.00 0.00 C ATOM 11 SE SEC A 2 -4.447 0.990 -4.500 1.00 0.00 SE ATOM 12 C SEC A 2 -5.345 0.184 -1.421 1.00 0.00 C ATOM 13 O SEC A 2 -4.153 0.336 -1.573 1.00 0.00 O ATOM 0 HA SEC A 2 -6.929 0.234 -2.864 1.00 0.00 H new ATOM 18 N SEC A 3 -5.841 -0.566 -0.471 1.00 0.00 N ATOM 19 CA SEC A 3 -4.970 -1.271 0.451 1.00 0.00 C ATOM 20 CB SEC A 3 -5.623 -1.259 1.820 1.00 0.00 C ATOM 21 SE SEC A 3 -4.320 -1.117 3.286 1.00 0.00 SE ATOM 22 C SEC A 3 -4.712 -2.709 0.002 1.00 0.00 C ATOM 23 O SEC A 3 -4.154 -3.517 0.739 1.00 0.00 O ATOM 0 HA SEC A 3 -4.003 -0.769 0.481 1.00 0.00 H new ATOM 28 N SER A 4 -5.145 -3.020 -1.202 1.00 0.00 N ATOM 29 CA SER A 4 -5.002 -4.367 -1.759 1.00 0.00 C ATOM 30 C SER A 4 -3.684 -4.572 -2.525 1.00 0.00 C ATOM 31 O SER A 4 -3.616 -5.403 -3.429 1.00 0.00 O ATOM 32 CB SER A 4 -6.184 -4.654 -2.683 1.00 0.00 C ATOM 33 OG SER A 4 -7.410 -4.325 -2.048 1.00 0.00 O ATOM 0 H SER A 4 -5.605 -2.357 -1.826 1.00 0.00 H new ATOM 0 HA SER A 4 -4.985 -5.062 -0.920 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.080 -4.079 -3.603 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.185 -5.707 -2.963 1.00 0.00 H new ATOM 0 HG SER A 4 -8.155 -4.514 -2.656 1.00 0.00 H new ATOM 39 N ASP A 5 -2.641 -3.843 -2.150 1.00 0.00 N ATOM 40 CA ASP A 5 -1.331 -3.978 -2.796 1.00 0.00 C ATOM 41 C ASP A 5 -0.234 -3.600 -1.813 1.00 0.00 C ATOM 42 O ASP A 5 -0.399 -2.659 -1.048 1.00 0.00 O ATOM 43 CB ASP A 5 -1.229 -3.088 -4.044 1.00 0.00 C ATOM 44 CG ASP A 5 0.159 -3.120 -4.674 1.00 0.00 C ATOM 45 OD1 ASP A 5 0.491 -4.113 -5.349 1.00 0.00 O ATOM 46 OD2 ASP A 5 0.944 -2.170 -4.460 1.00 0.00 O ATOM 0 H ASP A 5 -2.671 -3.150 -1.402 1.00 0.00 H new ATOM 0 HA ASP A 5 -1.212 -5.016 -3.106 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -1.965 -3.413 -4.779 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -1.479 -2.062 -3.775 1.00 0.00 H new ATOM 51 N PRO A 6 0.898 -4.323 -1.802 1.00 0.00 N ATOM 52 CA PRO A 6 2.014 -4.037 -0.891 1.00 0.00 C ATOM 53 C PRO A 6 2.495 -2.583 -0.962 1.00 0.00 C ATOM 54 O PRO A 6 2.985 -2.038 0.023 1.00 0.00 O ATOM 55 CB PRO A 6 3.126 -4.991 -1.355 1.00 0.00 C ATOM 56 CG PRO A 6 2.687 -5.497 -2.689 1.00 0.00 C ATOM 57 CD PRO A 6 1.187 -5.479 -2.662 1.00 0.00 C ATOM 0 HA PRO A 6 1.716 -4.180 0.148 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.082 -4.473 -1.427 1.00 0.00 H new ATOM 0 HB3 PRO A 6 3.260 -5.811 -0.649 1.00 0.00 H new ATOM 0 HG2 PRO A 6 3.071 -4.867 -3.491 1.00 0.00 H new ATOM 0 HG3 PRO A 6 3.062 -6.505 -2.868 1.00 0.00 H new ATOM 0 HD2 PRO A 6 0.765 -5.358 -3.660 1.00 0.00 H new ATOM 0 HD3 PRO A 6 0.777 -6.402 -2.252 1.00 0.00 H new ATOM 65 N ARG A 7 2.349 -1.958 -2.126 1.00 0.00 N ATOM 66 CA ARG A 7 2.770 -0.569 -2.316 1.00 0.00 C ATOM 67 C ARG A 7 1.598 0.380 -2.289 1.00 0.00 C ATOM 68 O ARG A 7 1.690 1.531 -2.722 1.00 0.00 O ATOM 69 CB ARG A 7 3.470 -0.405 -3.639 1.00 0.00 C ATOM 70 CG ARG A 7 4.800 -1.107 -3.698 1.00 0.00 C ATOM 71 CD ARG A 7 4.999 -1.784 -5.046 1.00 0.00 C ATOM 72 NE ARG A 7 3.824 -2.572 -5.445 1.00 0.00 N ATOM 73 CZ ARG A 7 3.786 -3.382 -6.503 1.00 0.00 C ATOM 74 NH1 ARG A 7 4.861 -3.530 -7.273 1.00 0.00 N ATOM 75 NH2 ARG A 7 2.673 -4.048 -6.790 1.00 0.00 N ATOM 0 H ARG A 7 1.942 -2.390 -2.955 1.00 0.00 H new ATOM 0 HA ARG A 7 3.445 -0.332 -1.494 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.828 -0.789 -4.432 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.618 0.657 -3.835 1.00 0.00 H new ATOM 0 HG2 ARG A 7 5.602 -0.389 -3.525 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.859 -1.849 -2.902 1.00 0.00 H new ATOM 0 HD2 ARG A 7 5.203 -1.028 -5.805 1.00 0.00 H new ATOM 0 HD3 ARG A 7 5.873 -2.434 -5.000 1.00 0.00 H new ATOM 0 HE ARG A 7 2.982 -2.494 -4.875 1.00 0.00 H new ATOM 0 HH11 ARG A 7 5.719 -3.023 -7.055 1.00 0.00 H new ATOM 0 HH12 ARG A 7 4.828 -4.151 -8.082 1.00 0.00 H new ATOM 0 HH21 ARG A 7 1.847 -3.940 -6.201 1.00 0.00 H new ATOM 0 HH22 ARG A 7 2.644 -4.668 -7.600 1.00 0.00 H new ATOM 89 N SEC A 8 0.511 -0.108 -1.791 1.00 0.00 N ATOM 90 CA SEC A 8 -0.699 0.668 -1.703 1.00 0.00 C ATOM 91 CB SEC A 8 -1.668 0.257 -2.814 1.00 0.00 C ATOM 92 SE SEC A 8 -2.398 1.807 -3.803 1.00 0.00 SE ATOM 93 C SEC A 8 -1.291 0.487 -0.314 1.00 0.00 C ATOM 94 O SEC A 8 -2.132 1.267 0.128 1.00 0.00 O ATOM 0 HA SEC A 8 -0.490 1.728 -1.848 1.00 0.00 H new ATOM 0 H SEC A 8 0.826 -0.654 -0.989 1.00 0.00 H new ATOM 99 N ALA A 9 -0.794 -0.529 0.392 1.00 0.00 N ATOM 100 CA ALA A 9 -1.216 -0.794 1.752 1.00 0.00 C ATOM 101 C ALA A 9 -0.816 0.393 2.593 1.00 0.00 C ATOM 102 O ALA A 9 -1.611 0.941 3.348 1.00 0.00 O ATOM 103 CB ALA A 9 -0.585 -2.076 2.278 1.00 0.00 C ATOM 0 H ALA A 9 -0.095 -1.181 0.035 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.296 -0.936 1.792 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -0.918 -2.252 3.301 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -0.885 -2.914 1.649 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.501 -1.981 2.261 1.00 0.00 H new ATOM 109 N TRP A 10 0.414 0.840 2.389 1.00 0.00 N ATOM 110 CA TRP A 10 0.897 2.018 3.074 1.00 0.00 C ATOM 111 C TRP A 10 0.552 3.264 2.270 1.00 0.00 C ATOM 112 O TRP A 10 1.301 4.239 2.229 1.00 0.00 O ATOM 113 CB TRP A 10 2.395 1.946 3.403 1.00 0.00 C ATOM 114 CG TRP A 10 3.312 1.286 2.400 1.00 0.00 C ATOM 115 CD1 TRP A 10 4.049 0.160 2.629 1.00 0.00 C ATOM 116 CD2 TRP A 10 3.665 1.726 1.070 1.00 0.00 C ATOM 117 NE1 TRP A 10 4.828 -0.131 1.540 1.00 0.00 N ATOM 118 CE2 TRP A 10 4.615 0.809 0.573 1.00 0.00 C ATOM 119 CE3 TRP A 10 3.279 2.791 0.245 1.00 0.00 C ATOM 120 CZ2 TRP A 10 5.183 0.931 -0.691 1.00 0.00 C ATOM 121 CZ3 TRP A 10 3.844 2.908 -1.008 1.00 0.00 C ATOM 122 CH2 TRP A 10 4.789 1.985 -1.466 1.00 0.00 C ATOM 0 H TRP A 10 1.088 0.405 1.759 1.00 0.00 H new ATOM 0 HA TRP A 10 0.390 2.071 4.037 1.00 0.00 H new ATOM 0 HB2 TRP A 10 2.751 2.964 3.561 1.00 0.00 H new ATOM 0 HB3 TRP A 10 2.503 1.419 4.351 1.00 0.00 H new ATOM 0 HD1 TRP A 10 4.022 -0.420 3.540 1.00 0.00 H new ATOM 0 HE1 TRP A 10 5.465 -0.924 1.464 1.00 0.00 H new ATOM 0 HE3 TRP A 10 2.549 3.510 0.586 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 5.911 0.217 -1.048 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 3.551 3.728 -1.647 1.00 0.00 H new ATOM 0 HH2 TRP A 10 5.215 2.107 -2.451 1.00 0.00 H new ATOM 133 N ARG A 11 -0.614 3.210 1.645 1.00 0.00 N ATOM 134 CA ARG A 11 -1.128 4.305 0.845 1.00 0.00 C ATOM 135 C ARG A 11 -2.640 4.431 1.075 1.00 0.00 C ATOM 136 O ARG A 11 -3.271 5.395 0.645 1.00 0.00 O ATOM 137 CB ARG A 11 -0.843 4.070 -0.642 1.00 0.00 C ATOM 138 CG ARG A 11 -1.002 5.319 -1.496 1.00 0.00 C ATOM 139 CD ARG A 11 -1.083 4.987 -2.978 1.00 0.00 C ATOM 140 NE ARG A 11 0.028 4.147 -3.429 1.00 0.00 N ATOM 141 CZ ARG A 11 0.213 3.780 -4.699 1.00 0.00 C ATOM 142 NH1 ARG A 11 -0.609 4.217 -5.648 1.00 0.00 N ATOM 143 NH2 ARG A 11 1.214 2.967 -5.015 1.00 0.00 N ATOM 0 H ARG A 11 -1.232 2.399 1.680 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.631 5.228 1.145 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.173 3.690 -0.753 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -1.515 3.297 -1.015 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.903 5.853 -1.194 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -0.160 5.989 -1.320 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -2.025 4.477 -3.181 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.091 5.912 -3.554 1.00 0.00 H new ATOM 0 HE ARG A 11 0.699 3.824 -2.733 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -1.384 4.835 -5.407 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -0.465 3.935 -6.617 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.841 2.623 -4.288 1.00 0.00 H new ATOM 0 HH22 ARG A 11 1.356 2.686 -5.985 1.00 0.00 H new ATOM 157 N SEC A 12 -3.214 3.430 1.749 1.00 0.00 N ATOM 158 CA SEC A 12 -4.641 3.399 2.038 1.00 0.00 C ATOM 159 CB SEC A 12 -5.121 1.944 2.158 1.00 0.00 C ATOM 160 SE SEC A 12 -4.633 1.103 3.887 1.00 0.00 SE ATOM 161 C SEC A 12 -4.945 4.143 3.336 1.00 0.00 C ATOM 162 O SEC A 12 -4.145 4.955 3.802 1.00 0.00 O ATOM 0 HA SEC A 12 -5.166 3.891 1.219 1.00 0.00 H new TER 167 SEC A 12