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+ -179:sc= 0 (180deg=-0.00131) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.588 2.521 0.606 1.00 0.00 N ATOM 2 CA GLY A 1 -9.288 1.925 -0.518 1.00 0.00 C ATOM 3 C GLY A 1 -8.359 1.129 -1.408 1.00 0.00 C ATOM 4 O GLY A 1 -8.725 0.079 -1.928 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.264 3.043 1.199 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.138 1.773 1.171 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.860 3.175 0.254 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.081 1.275 -0.148 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.767 2.710 -1.104 1.00 0.00 H new ATOM 8 N SEC A 2 -7.140 1.622 -1.560 1.00 0.00 N ATOM 9 CA SEC A 2 -6.135 0.954 -2.372 1.00 0.00 C ATOM 10 CB SEC A 2 -5.282 1.995 -3.112 1.00 0.00 C ATOM 11 SE SEC A 2 -4.163 1.222 -4.543 1.00 0.00 SE ATOM 12 C SEC A 2 -5.272 0.092 -1.465 1.00 0.00 C ATOM 13 O SEC A 2 -4.053 0.145 -1.502 1.00 0.00 O ATOM 0 HA SEC A 2 -6.615 0.322 -3.119 1.00 0.00 H new ATOM 18 N SEC A 3 -5.928 -0.665 -0.608 1.00 0.00 N ATOM 19 CA SEC A 3 -5.236 -1.505 0.356 1.00 0.00 C ATOM 20 CB SEC A 3 -6.047 -1.548 1.642 1.00 0.00 C ATOM 21 SE SEC A 3 -4.930 -1.709 3.258 1.00 0.00 SE ATOM 22 C SEC A 3 -5.038 -2.920 -0.180 1.00 0.00 C ATOM 23 O SEC A 3 -4.578 -3.813 0.527 1.00 0.00 O ATOM 0 HA SEC A 3 -4.250 -1.081 0.545 1.00 0.00 H new ATOM 28 N SER A 4 -5.403 -3.111 -1.430 1.00 0.00 N ATOM 29 CA SER A 4 -5.292 -4.415 -2.080 1.00 0.00 C ATOM 30 C SER A 4 -3.928 -4.603 -2.751 1.00 0.00 C ATOM 31 O SER A 4 -3.781 -5.423 -3.657 1.00 0.00 O ATOM 32 CB SER A 4 -6.407 -4.561 -3.114 1.00 0.00 C ATOM 33 OG SER A 4 -7.661 -4.200 -2.557 1.00 0.00 O ATOM 0 H SER A 4 -5.783 -2.377 -2.027 1.00 0.00 H new ATOM 0 HA SER A 4 -5.389 -5.185 -1.315 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.193 -3.931 -3.978 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.445 -5.590 -3.471 1.00 0.00 H new ATOM 0 HG SER A 4 -8.361 -4.299 -3.236 1.00 0.00 H new ATOM 39 N ASP A 5 -2.940 -3.853 -2.292 1.00 0.00 N ATOM 40 CA ASP A 5 -1.585 -3.935 -2.829 1.00 0.00 C ATOM 41 C ASP A 5 -0.589 -3.542 -1.748 1.00 0.00 C ATOM 42 O ASP A 5 -0.766 -2.520 -1.095 1.00 0.00 O ATOM 43 CB ASP A 5 -1.449 -3.029 -4.065 1.00 0.00 C ATOM 44 CG ASP A 5 -0.011 -2.665 -4.405 1.00 0.00 C ATOM 45 OD1 ASP A 5 0.848 -3.563 -4.463 1.00 0.00 O ATOM 46 OD2 ASP A 5 0.258 -1.464 -4.627 1.00 0.00 O ATOM 0 H ASP A 5 -3.050 -3.172 -1.540 1.00 0.00 H new ATOM 0 HA ASP A 5 -1.375 -4.958 -3.140 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -1.900 -3.530 -4.922 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -2.016 -2.113 -3.897 1.00 0.00 H new ATOM 51 N PRO A 6 0.458 -4.356 -1.522 1.00 0.00 N ATOM 52 CA PRO A 6 1.469 -4.083 -0.491 1.00 0.00 C ATOM 53 C PRO A 6 2.153 -2.738 -0.685 1.00 0.00 C ATOM 54 O PRO A 6 2.448 -2.034 0.279 1.00 0.00 O ATOM 55 CB PRO A 6 2.470 -5.232 -0.643 1.00 0.00 C ATOM 56 CG PRO A 6 1.713 -6.311 -1.338 1.00 0.00 C ATOM 57 CD PRO A 6 0.728 -5.617 -2.234 1.00 0.00 C ATOM 0 HA PRO A 6 1.024 -4.027 0.503 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.340 -4.924 -1.223 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.836 -5.568 0.327 1.00 0.00 H new ATOM 0 HG2 PRO A 6 2.383 -6.948 -1.915 1.00 0.00 H new ATOM 0 HG3 PRO A 6 1.202 -6.953 -0.620 1.00 0.00 H new ATOM 0 HD2 PRO A 6 1.142 -5.439 -3.226 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -0.179 -6.206 -2.368 1.00 0.00 H new ATOM 65 N ARG A 7 2.375 -2.374 -1.930 1.00 0.00 N ATOM 66 CA ARG A 7 2.990 -1.097 -2.254 1.00 0.00 C ATOM 67 C ARG A 7 2.024 0.023 -1.920 1.00 0.00 C ATOM 68 O ARG A 7 2.421 1.115 -1.530 1.00 0.00 O ATOM 69 CB ARG A 7 3.305 -1.041 -3.740 1.00 0.00 C ATOM 70 CG ARG A 7 3.798 0.309 -4.228 1.00 0.00 C ATOM 71 CD ARG A 7 3.433 0.508 -5.689 1.00 0.00 C ATOM 72 NE ARG A 7 2.063 0.063 -5.954 1.00 0.00 N ATOM 73 CZ ARG A 7 1.423 0.216 -7.106 1.00 0.00 C ATOM 74 NH1 ARG A 7 1.998 0.854 -8.120 1.00 0.00 N ATOM 75 NH2 ARG A 7 0.197 -0.276 -7.234 1.00 0.00 N ATOM 0 H ARG A 7 2.138 -2.946 -2.741 1.00 0.00 H new ATOM 0 HA ARG A 7 3.909 -0.986 -1.678 1.00 0.00 H new ATOM 0 HB2 ARG A 7 4.060 -1.793 -3.967 1.00 0.00 H new ATOM 0 HB3 ARG A 7 2.409 -1.310 -4.299 1.00 0.00 H new ATOM 0 HG2 ARG A 7 3.359 1.104 -3.625 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.879 0.375 -4.104 1.00 0.00 H new ATOM 0 HD2 ARG A 7 3.534 1.561 -5.953 1.00 0.00 H new ATOM 0 HD3 ARG A 7 4.128 -0.047 -6.320 1.00 0.00 H new ATOM 0 HE ARG A 7 1.563 -0.400 -5.195 1.00 0.00 H new ATOM 0 HH11 ARG A 7 2.940 1.231 -8.017 1.00 0.00 H new ATOM 0 HH12 ARG A 7 1.497 0.966 -9.002 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -0.241 -0.764 -6.453 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -0.307 -0.166 -8.114 1.00 0.00 H new ATOM 89 N SEC A 8 0.753 -0.278 -2.106 1.00 0.00 N ATOM 90 CA SEC A 8 -0.327 0.665 -1.874 1.00 0.00 C ATOM 91 CB SEC A 8 -1.480 0.357 -2.817 1.00 0.00 C ATOM 92 SE SEC A 8 -2.058 1.918 -3.880 1.00 0.00 SE ATOM 93 C SEC A 8 -0.804 0.603 -0.437 1.00 0.00 C ATOM 94 O SEC A 8 -1.713 1.327 -0.037 1.00 0.00 O ATOM 0 HA SEC A 8 0.044 1.672 -2.064 1.00 0.00 H new ATOM 99 N ALA A 9 -0.179 -0.255 0.343 1.00 0.00 N ATOM 100 CA ALA A 9 -0.530 -0.397 1.745 1.00 0.00 C ATOM 101 C ALA A 9 -0.183 0.881 2.493 1.00 0.00 C ATOM 102 O ALA A 9 -0.711 1.152 3.569 1.00 0.00 O ATOM 103 CB ALA A 9 0.168 -1.596 2.364 1.00 0.00 C ATOM 0 H ALA A 9 0.576 -0.866 0.031 1.00 0.00 H new ATOM 0 HA ALA A 9 -1.604 -0.569 1.821 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -0.113 -1.678 3.414 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -0.129 -2.502 1.837 1.00 0.00 H new ATOM 0 HB3 ALA A 9 1.248 -1.469 2.286 1.00 0.00 H new ATOM 109 N TRP A 10 0.705 1.676 1.903 1.00 0.00 N ATOM 110 CA TRP A 10 1.105 2.931 2.513 1.00 0.00 C ATOM 111 C TRP A 10 0.046 3.977 2.197 1.00 0.00 C ATOM 112 O TRP A 10 -0.004 5.047 2.800 1.00 0.00 O ATOM 113 CB TRP A 10 2.503 3.380 2.024 1.00 0.00 C ATOM 114 CG TRP A 10 2.571 4.402 0.901 1.00 0.00 C ATOM 115 CD1 TRP A 10 3.314 5.548 0.949 1.00 0.00 C ATOM 116 CD2 TRP A 10 1.926 4.412 -0.398 1.00 0.00 C ATOM 117 NE1 TRP A 10 3.183 6.259 -0.214 1.00 0.00 N ATOM 118 CE2 TRP A 10 2.341 5.590 -1.054 1.00 0.00 C ATOM 119 CE3 TRP A 10 1.049 3.558 -1.074 1.00 0.00 C ATOM 120 CZ2 TRP A 10 1.915 5.927 -2.336 1.00 0.00 C ATOM 121 CZ3 TRP A 10 0.627 3.897 -2.346 1.00 0.00 C ATOM 122 CH2 TRP A 10 1.061 5.071 -2.965 1.00 0.00 C ATOM 0 H TRP A 10 1.156 1.472 1.011 1.00 0.00 H new ATOM 0 HA TRP A 10 1.183 2.802 3.593 1.00 0.00 H new ATOM 0 HB2 TRP A 10 3.041 3.788 2.880 1.00 0.00 H new ATOM 0 HB3 TRP A 10 3.045 2.491 1.700 1.00 0.00 H new ATOM 0 HD1 TRP A 10 3.921 5.851 1.789 1.00 0.00 H new ATOM 0 HE1 TRP A 10 3.641 7.147 -0.420 1.00 0.00 H new ATOM 0 HE3 TRP A 10 0.706 2.646 -0.609 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 2.250 6.835 -2.815 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -0.052 3.241 -2.871 1.00 0.00 H new ATOM 0 HH2 TRP A 10 0.714 5.305 -3.960 1.00 0.00 H new ATOM 133 N ARG A 11 -0.803 3.636 1.230 1.00 0.00 N ATOM 134 CA ARG A 11 -1.870 4.511 0.799 1.00 0.00 C ATOM 135 C ARG A 11 -3.021 4.448 1.795 1.00 0.00 C ATOM 136 O ARG A 11 -3.629 5.461 2.131 1.00 0.00 O ATOM 137 CB ARG A 11 -2.364 4.119 -0.597 1.00 0.00 C ATOM 138 CG ARG A 11 -3.271 5.150 -1.243 1.00 0.00 C ATOM 139 CD ARG A 11 -2.542 6.467 -1.465 1.00 0.00 C ATOM 140 NE ARG A 11 -3.346 7.424 -2.229 1.00 0.00 N ATOM 141 CZ ARG A 11 -3.638 7.297 -3.529 1.00 0.00 C ATOM 142 NH1 ARG A 11 -3.164 6.267 -4.229 1.00 0.00 N ATOM 143 NH2 ARG A 11 -4.396 8.210 -4.130 1.00 0.00 N ATOM 0 H ARG A 11 -0.764 2.748 0.730 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.486 5.530 0.753 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.502 3.953 -1.243 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.899 3.171 -0.529 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -3.637 4.769 -2.197 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -4.143 5.317 -0.611 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -2.281 6.903 -0.501 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.607 6.278 -1.993 1.00 0.00 H new ATOM 0 HE ARG A 11 -3.707 8.242 -1.738 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.575 5.569 -3.774 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -3.390 6.176 -5.219 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -4.753 9.005 -3.600 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -4.620 8.115 -5.121 1.00 0.00 H new ATOM 157 N SEC A 12 -3.307 3.236 2.254 1.00 0.00 N ATOM 158 CA SEC A 12 -4.378 3.002 3.213 1.00 0.00 C ATOM 159 CB SEC A 12 -4.975 1.608 3.003 1.00 0.00 C ATOM 160 SE SEC A 12 -3.612 0.178 3.026 1.00 0.00 SE ATOM 161 C SEC A 12 -3.867 3.139 4.646 1.00 0.00 C ATOM 162 O SEC A 12 -4.631 3.461 5.557 1.00 0.00 O ATOM 0 HA SEC A 12 -5.151 3.753 3.051 1.00 0.00 H new TER 167 SEC A 12