USER MOD reduce.3.24.130724 H: found=0, std=0, add=66, 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 8 SEC H : 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+ -178:sc= 0 (180deg=-0.0135) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.002 2.909 0.086 1.00 0.00 N ATOM 2 CA GLY A 1 -8.934 2.329 -0.864 1.00 0.00 C ATOM 3 C GLY A 1 -8.311 1.200 -1.658 1.00 0.00 C ATOM 4 O GLY A 1 -8.957 0.198 -1.944 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.481 3.655 0.631 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.662 2.170 0.734 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.194 3.318 -0.426 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.809 1.957 -0.331 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.282 3.103 -1.548 1.00 0.00 H new ATOM 8 N SEC A 2 -7.039 1.358 -1.987 1.00 0.00 N ATOM 9 CA SEC A 2 -6.302 0.343 -2.731 1.00 0.00 C ATOM 10 CB SEC A 2 -5.351 1.050 -3.719 1.00 0.00 C ATOM 11 SE SEC A 2 -4.202 -0.163 -4.775 1.00 0.00 SE ATOM 12 C SEC A 2 -5.541 -0.518 -1.731 1.00 0.00 C ATOM 13 O SEC A 2 -4.435 -0.944 -1.966 1.00 0.00 O ATOM 0 HA SEC A 2 -6.969 -0.300 -3.306 1.00 0.00 H new ATOM 18 N SEC A 3 -6.145 -0.728 -0.579 1.00 0.00 N ATOM 19 CA SEC A 3 -5.522 -1.466 0.517 1.00 0.00 C ATOM 20 CB SEC A 3 -6.443 -1.394 1.725 1.00 0.00 C ATOM 21 SE SEC A 3 -5.452 -1.278 3.421 1.00 0.00 SE ATOM 22 C SEC A 3 -5.210 -2.927 0.174 1.00 0.00 C ATOM 23 O SEC A 3 -4.734 -3.687 1.012 1.00 0.00 O ATOM 0 HA SEC A 3 -4.559 -1.000 0.726 1.00 0.00 H new ATOM 28 N SER A 4 -5.469 -3.300 -1.055 1.00 0.00 N ATOM 29 CA SER A 4 -5.214 -4.658 -1.524 1.00 0.00 C ATOM 30 C SER A 4 -3.923 -4.748 -2.356 1.00 0.00 C ATOM 31 O SER A 4 -3.831 -5.555 -3.279 1.00 0.00 O ATOM 32 CB SER A 4 -6.406 -5.143 -2.345 1.00 0.00 C ATOM 33 OG SER A 4 -7.616 -4.963 -1.627 1.00 0.00 O ATOM 0 H SER A 4 -5.861 -2.680 -1.764 1.00 0.00 H new ATOM 0 HA SER A 4 -5.080 -5.297 -0.651 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.452 -4.596 -3.287 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.278 -6.197 -2.594 1.00 0.00 H new ATOM 0 HG SER A 4 -8.369 -5.278 -2.170 1.00 0.00 H new ATOM 39 N ASP A 5 -2.930 -3.927 -2.020 1.00 0.00 N ATOM 40 CA ASP A 5 -1.647 -3.927 -2.732 1.00 0.00 C ATOM 41 C ASP A 5 -0.520 -3.488 -1.800 1.00 0.00 C ATOM 42 O ASP A 5 -0.711 -2.607 -0.972 1.00 0.00 O ATOM 43 CB ASP A 5 -1.703 -3.007 -3.957 1.00 0.00 C ATOM 44 CG ASP A 5 -0.355 -2.878 -4.634 1.00 0.00 C ATOM 45 OD1 ASP A 5 -0.019 -3.723 -5.490 1.00 0.00 O ATOM 46 OD2 ASP A 5 0.403 -1.955 -4.277 1.00 0.00 O ATOM 0 H ASP A 5 -2.986 -3.251 -1.258 1.00 0.00 H new ATOM 0 HA ASP A 5 -1.449 -4.944 -3.072 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.430 -3.396 -4.669 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -2.052 -2.020 -3.653 1.00 0.00 H new ATOM 51 N PRO A 6 0.664 -4.120 -1.905 1.00 0.00 N ATOM 52 CA PRO A 6 1.826 -3.816 -1.052 1.00 0.00 C ATOM 53 C PRO A 6 2.255 -2.342 -1.038 1.00 0.00 C ATOM 54 O PRO A 6 2.623 -1.818 0.012 1.00 0.00 O ATOM 55 CB PRO A 6 2.942 -4.678 -1.649 1.00 0.00 C ATOM 56 CG PRO A 6 2.234 -5.801 -2.320 1.00 0.00 C ATOM 57 CD PRO A 6 0.954 -5.221 -2.847 1.00 0.00 C ATOM 0 HA PRO A 6 1.587 -4.023 -0.009 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.545 -4.110 -2.358 1.00 0.00 H new ATOM 0 HB3 PRO A 6 3.618 -5.042 -0.875 1.00 0.00 H new ATOM 0 HG2 PRO A 6 2.837 -6.216 -3.128 1.00 0.00 H new ATOM 0 HG3 PRO A 6 2.036 -6.613 -1.620 1.00 0.00 H new ATOM 0 HD2 PRO A 6 1.068 -4.857 -3.868 1.00 0.00 H new ATOM 0 HD3 PRO A 6 0.153 -5.960 -2.860 1.00 0.00 H new ATOM 65 N ARG A 7 2.215 -1.673 -2.184 1.00 0.00 N ATOM 66 CA ARG A 7 2.621 -0.257 -2.239 1.00 0.00 C ATOM 67 C ARG A 7 1.462 0.640 -1.872 1.00 0.00 C ATOM 68 O ARG A 7 1.604 1.830 -1.617 1.00 0.00 O ATOM 69 CB ARG A 7 3.150 0.142 -3.614 1.00 0.00 C ATOM 70 CG ARG A 7 2.078 0.527 -4.626 1.00 0.00 C ATOM 71 CD ARG A 7 2.430 0.060 -6.030 1.00 0.00 C ATOM 72 NE ARG A 7 1.905 -1.277 -6.288 1.00 0.00 N ATOM 73 CZ ARG A 7 2.122 -1.983 -7.392 1.00 0.00 C ATOM 74 NH1 ARG A 7 2.915 -1.509 -8.349 1.00 0.00 N ATOM 75 NH2 ARG A 7 1.539 -3.165 -7.535 1.00 0.00 N ATOM 0 H ARG A 7 1.914 -2.069 -3.074 1.00 0.00 H new ATOM 0 HA ARG A 7 3.429 -0.134 -1.518 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.835 0.982 -3.494 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.730 -0.687 -4.019 1.00 0.00 H new ATOM 0 HG2 ARG A 7 1.124 0.093 -4.327 1.00 0.00 H new ATOM 0 HG3 ARG A 7 1.950 1.609 -4.625 1.00 0.00 H new ATOM 0 HD2 ARG A 7 2.025 0.760 -6.761 1.00 0.00 H new ATOM 0 HD3 ARG A 7 3.513 0.059 -6.155 1.00 0.00 H new ATOM 0 HE ARG A 7 1.326 -1.703 -5.564 1.00 0.00 H new ATOM 0 HH11 ARG A 7 3.361 -0.598 -8.238 1.00 0.00 H new ATOM 0 HH12 ARG A 7 3.077 -2.056 -9.194 1.00 0.00 H new ATOM 0 HH21 ARG A 7 0.930 -3.525 -6.801 1.00 0.00 H new ATOM 0 HH22 ARG A 7 1.700 -3.714 -8.379 1.00 0.00 H new ATOM 89 N SEC A 8 0.323 0.039 -1.860 1.00 0.00 N ATOM 90 CA SEC A 8 -0.905 0.713 -1.537 1.00 0.00 C ATOM 91 CB SEC A 8 -2.043 0.120 -2.324 1.00 0.00 C ATOM 92 SE SEC A 8 -2.111 0.665 -4.218 1.00 0.00 SE ATOM 93 C SEC A 8 -1.184 0.580 -0.058 1.00 0.00 C ATOM 94 O SEC A 8 -1.915 1.376 0.525 1.00 0.00 O ATOM 0 HA SEC A 8 -0.809 1.768 -1.794 1.00 0.00 H new ATOM 99 N ALA A 9 -0.587 -0.441 0.543 1.00 0.00 N ATOM 100 CA ALA A 9 -0.739 -0.693 1.961 1.00 0.00 C ATOM 101 C ALA A 9 -0.203 0.499 2.720 1.00 0.00 C ATOM 102 O ALA A 9 -0.730 0.887 3.758 1.00 0.00 O ATOM 103 CB ALA A 9 -0.024 -1.972 2.365 1.00 0.00 C ATOM 0 H ALA A 9 0.012 -1.111 0.061 1.00 0.00 H new ATOM 0 HA ALA A 9 -1.793 -0.830 2.200 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -0.153 -2.139 3.434 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -0.444 -2.813 1.813 1.00 0.00 H new ATOM 0 HB3 ALA A 9 1.038 -1.882 2.138 1.00 0.00 H new ATOM 109 N TRP A 10 0.826 1.112 2.153 1.00 0.00 N ATOM 110 CA TRP A 10 1.399 2.298 2.744 1.00 0.00 C ATOM 111 C TRP A 10 0.796 3.551 2.115 1.00 0.00 C ATOM 112 O TRP A 10 1.396 4.628 2.103 1.00 0.00 O ATOM 113 CB TRP A 10 2.937 2.281 2.711 1.00 0.00 C ATOM 114 CG TRP A 10 3.630 1.909 1.424 1.00 0.00 C ATOM 115 CD1 TRP A 10 4.324 0.754 1.202 1.00 0.00 C ATOM 116 CD2 TRP A 10 3.791 2.703 0.235 1.00 0.00 C ATOM 117 NE1 TRP A 10 4.889 0.771 -0.047 1.00 0.00 N ATOM 118 CE2 TRP A 10 4.578 1.952 -0.662 1.00 0.00 C ATOM 119 CE3 TRP A 10 3.343 3.962 -0.171 1.00 0.00 C ATOM 120 CZ2 TRP A 10 4.928 2.423 -1.925 1.00 0.00 C ATOM 121 CZ3 TRP A 10 3.690 4.427 -1.425 1.00 0.00 C ATOM 122 CH2 TRP A 10 4.478 3.661 -2.288 1.00 0.00 C ATOM 0 H TRP A 10 1.274 0.805 1.290 1.00 0.00 H new ATOM 0 HA TRP A 10 1.138 2.313 3.802 1.00 0.00 H new ATOM 0 HB2 TRP A 10 3.285 3.273 2.999 1.00 0.00 H new ATOM 0 HB3 TRP A 10 3.276 1.588 3.481 1.00 0.00 H new ATOM 0 HD1 TRP A 10 4.415 -0.057 1.909 1.00 0.00 H new ATOM 0 HE1 TRP A 10 5.451 0.023 -0.452 1.00 0.00 H new ATOM 0 HE3 TRP A 10 2.733 4.564 0.486 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 5.534 1.830 -2.594 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 3.346 5.400 -1.744 1.00 0.00 H new ATOM 0 HH2 TRP A 10 4.736 4.055 -3.260 1.00 0.00 H new ATOM 133 N ARG A 11 -0.434 3.389 1.638 1.00 0.00 N ATOM 134 CA ARG A 11 -1.213 4.467 1.041 1.00 0.00 C ATOM 135 C ARG A 11 -2.576 4.528 1.731 1.00 0.00 C ATOM 136 O ARG A 11 -3.113 5.604 1.980 1.00 0.00 O ATOM 137 CB ARG A 11 -1.397 4.267 -0.469 1.00 0.00 C ATOM 138 CG ARG A 11 -0.140 4.499 -1.299 1.00 0.00 C ATOM 139 CD ARG A 11 0.321 5.951 -1.249 1.00 0.00 C ATOM 140 NE ARG A 11 0.922 6.297 0.038 1.00 0.00 N ATOM 141 CZ ARG A 11 1.359 7.509 0.366 1.00 0.00 C ATOM 142 NH1 ARG A 11 1.263 8.515 -0.500 1.00 0.00 N ATOM 143 NH2 ARG A 11 1.893 7.711 1.565 1.00 0.00 N ATOM 0 H ARG A 11 -0.923 2.494 1.656 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.674 5.404 1.180 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.751 3.252 -0.647 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.177 4.943 -0.819 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.659 3.853 -0.935 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -0.332 4.216 -2.334 1.00 0.00 H new ATOM 0 HD2 ARG A 11 1.044 6.128 -2.045 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.529 6.607 -1.439 1.00 0.00 H new ATOM 0 HE ARG A 11 1.012 5.556 0.733 1.00 0.00 H new ATOM 0 HH11 ARG A 11 0.853 8.358 -1.420 1.00 0.00 H new ATOM 0 HH12 ARG A 11 1.600 9.443 -0.243 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.966 6.939 2.228 1.00 0.00 H new ATOM 0 HH22 ARG A 11 2.230 8.638 1.823 1.00 0.00 H new ATOM 157 N SEC A 12 -3.119 3.350 2.043 1.00 0.00 N ATOM 158 CA SEC A 12 -4.407 3.235 2.718 1.00 0.00 C ATOM 159 CB SEC A 12 -5.055 1.887 2.380 1.00 0.00 C ATOM 160 SE SEC A 12 -3.900 0.348 2.854 1.00 0.00 SE ATOM 161 C SEC A 12 -4.226 3.333 4.231 1.00 0.00 C ATOM 162 O SEC A 12 -3.157 3.708 4.716 1.00 0.00 O ATOM 0 HA SEC A 12 -5.047 4.049 2.378 1.00 0.00 H new TER 167 SEC A 12