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+ -176:sc= 0 (180deg=-0.0114) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.500 2.910 0.353 1.00 0.00 N ATOM 2 CA GLY A 1 -9.274 2.255 -0.686 1.00 0.00 C ATOM 3 C GLY A 1 -8.441 1.275 -1.485 1.00 0.00 C ATOM 4 O GLY A 1 -8.909 0.203 -1.859 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.124 3.521 0.918 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.068 2.192 0.969 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.753 3.487 -0.083 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.116 1.730 -0.234 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.690 3.007 -1.356 1.00 0.00 H new ATOM 8 N SEC A 2 -7.187 1.628 -1.707 1.00 0.00 N ATOM 9 CA SEC A 2 -6.263 0.775 -2.425 1.00 0.00 C ATOM 10 CB SEC A 2 -5.344 1.606 -3.333 1.00 0.00 C ATOM 11 SE SEC A 2 -4.351 0.505 -4.639 1.00 0.00 SE ATOM 12 C SEC A 2 -5.467 0.015 -1.389 1.00 0.00 C ATOM 13 O SEC A 2 -4.270 0.155 -1.278 1.00 0.00 O ATOM 0 HA SEC A 2 -6.799 0.084 -3.075 1.00 0.00 H new ATOM 18 N SEC A 3 -6.165 -0.710 -0.559 1.00 0.00 N ATOM 19 CA SEC A 3 -5.523 -1.415 0.537 1.00 0.00 C ATOM 20 CB SEC A 3 -6.446 -1.365 1.736 1.00 0.00 C ATOM 21 SE SEC A 3 -5.473 -1.233 3.441 1.00 0.00 SE ATOM 22 C SEC A 3 -5.209 -2.871 0.187 1.00 0.00 C ATOM 23 O SEC A 3 -4.909 -3.682 1.058 1.00 0.00 O ATOM 0 HA SEC A 3 -4.572 -0.928 0.752 1.00 0.00 H new ATOM 28 N SER A 4 -5.308 -3.200 -1.083 1.00 0.00 N ATOM 29 CA SER A 4 -5.066 -4.570 -1.538 1.00 0.00 C ATOM 30 C SER A 4 -3.781 -4.717 -2.368 1.00 0.00 C ATOM 31 O SER A 4 -3.714 -5.553 -3.268 1.00 0.00 O ATOM 32 CB SER A 4 -6.270 -5.047 -2.350 1.00 0.00 C ATOM 33 OG SER A 4 -7.474 -4.834 -1.632 1.00 0.00 O ATOM 0 H SER A 4 -5.554 -2.545 -1.825 1.00 0.00 H new ATOM 0 HA SER A 4 -4.930 -5.187 -0.650 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.308 -4.514 -3.300 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.162 -6.106 -2.582 1.00 0.00 H new ATOM 0 HG SER A 4 -8.234 -5.144 -2.168 1.00 0.00 H new ATOM 39 N ASP A 5 -2.761 -3.929 -2.054 1.00 0.00 N ATOM 40 CA ASP A 5 -1.479 -4.003 -2.765 1.00 0.00 C ATOM 41 C ASP A 5 -0.343 -3.557 -1.848 1.00 0.00 C ATOM 42 O ASP A 5 -0.518 -2.644 -1.055 1.00 0.00 O ATOM 43 CB ASP A 5 -1.514 -3.162 -4.047 1.00 0.00 C ATOM 44 CG ASP A 5 -0.136 -2.975 -4.647 1.00 0.00 C ATOM 45 OD1 ASP A 5 0.312 -3.845 -5.420 1.00 0.00 O ATOM 46 OD2 ASP A 5 0.529 -1.976 -4.311 1.00 0.00 O ATOM 0 H ASP A 5 -2.791 -3.229 -1.312 1.00 0.00 H new ATOM 0 HA ASP A 5 -1.302 -5.039 -3.055 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.164 -3.643 -4.778 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -1.948 -2.187 -3.828 1.00 0.00 H new ATOM 51 N PRO A 6 0.823 -4.225 -1.919 1.00 0.00 N ATOM 52 CA PRO A 6 1.989 -3.922 -1.068 1.00 0.00 C ATOM 53 C PRO A 6 2.411 -2.446 -1.028 1.00 0.00 C ATOM 54 O PRO A 6 2.799 -1.947 0.026 1.00 0.00 O ATOM 55 CB PRO A 6 3.102 -4.767 -1.688 1.00 0.00 C ATOM 56 CG PRO A 6 2.397 -5.917 -2.313 1.00 0.00 C ATOM 57 CD PRO A 6 1.088 -5.374 -2.812 1.00 0.00 C ATOM 0 HA PRO A 6 1.758 -4.143 -0.026 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.666 -4.199 -2.428 1.00 0.00 H new ATOM 0 HB3 PRO A 6 3.813 -5.101 -0.933 1.00 0.00 H new ATOM 0 HG2 PRO A 6 2.983 -6.337 -3.130 1.00 0.00 H new ATOM 0 HG3 PRO A 6 2.238 -6.718 -1.590 1.00 0.00 H new ATOM 0 HD2 PRO A 6 1.154 -5.064 -3.855 1.00 0.00 H new ATOM 0 HD3 PRO A 6 0.296 -6.120 -2.751 1.00 0.00 H new ATOM 65 N ARG A 7 2.348 -1.749 -2.156 1.00 0.00 N ATOM 66 CA ARG A 7 2.752 -0.331 -2.187 1.00 0.00 C ATOM 67 C ARG A 7 1.573 0.569 -1.894 1.00 0.00 C ATOM 68 O ARG A 7 1.694 1.777 -1.710 1.00 0.00 O ATOM 69 CB ARG A 7 3.360 0.062 -3.527 1.00 0.00 C ATOM 70 CG ARG A 7 2.348 0.431 -4.605 1.00 0.00 C ATOM 71 CD ARG A 7 2.762 -0.084 -5.973 1.00 0.00 C ATOM 72 NE ARG A 7 2.251 -1.431 -6.208 1.00 0.00 N ATOM 73 CZ ARG A 7 2.550 -2.186 -7.262 1.00 0.00 C ATOM 74 NH1 ARG A 7 3.407 -1.751 -8.181 1.00 0.00 N ATOM 75 NH2 ARG A 7 1.985 -3.380 -7.391 1.00 0.00 N ATOM 0 H ARG A 7 2.029 -2.124 -3.049 1.00 0.00 H new ATOM 0 HA ARG A 7 3.512 -0.205 -1.415 1.00 0.00 H new ATOM 0 HB2 ARG A 7 4.029 0.908 -3.372 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.970 -0.765 -3.890 1.00 0.00 H new ATOM 0 HG2 ARG A 7 1.373 0.021 -4.343 1.00 0.00 H new ATOM 0 HG3 ARG A 7 2.238 1.515 -4.643 1.00 0.00 H new ATOM 0 HD2 ARG A 7 2.390 0.589 -6.746 1.00 0.00 H new ATOM 0 HD3 ARG A 7 3.849 -0.086 -6.050 1.00 0.00 H new ATOM 0 HE ARG A 7 1.617 -1.823 -5.512 1.00 0.00 H new ATOM 0 HH11 ARG A 7 3.840 -0.833 -8.081 1.00 0.00 H new ATOM 0 HH12 ARG A 7 3.631 -2.335 -8.986 1.00 0.00 H new ATOM 0 HH21 ARG A 7 1.327 -3.712 -6.685 1.00 0.00 H new ATOM 0 HH22 ARG A 7 2.208 -3.966 -8.196 1.00 0.00 H new ATOM 89 N SEC A 8 0.446 -0.049 -1.872 1.00 0.00 N ATOM 90 CA SEC A 8 -0.804 0.617 -1.623 1.00 0.00 C ATOM 91 CB SEC A 8 -1.868 0.037 -2.535 1.00 0.00 C ATOM 92 SE SEC A 8 -2.170 1.107 -4.162 1.00 0.00 SE ATOM 93 C SEC A 8 -1.183 0.465 -0.162 1.00 0.00 C ATOM 94 O SEC A 8 -1.969 1.243 0.375 1.00 0.00 O ATOM 0 HA SEC A 8 -0.711 1.682 -1.835 1.00 0.00 H new ATOM 99 N ALA A 9 -0.588 -0.533 0.482 1.00 0.00 N ATOM 100 CA ALA A 9 -0.822 -0.782 1.891 1.00 0.00 C ATOM 101 C ALA A 9 -0.329 0.414 2.672 1.00 0.00 C ATOM 102 O ALA A 9 -0.919 0.819 3.670 1.00 0.00 O ATOM 103 CB ALA A 9 -0.130 -2.059 2.339 1.00 0.00 C ATOM 0 H ALA A 9 0.063 -1.184 0.043 1.00 0.00 H new ATOM 0 HA ALA A 9 -1.888 -0.921 2.072 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -0.321 -2.223 3.400 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -0.516 -2.902 1.766 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.944 -1.968 2.173 1.00 0.00 H new ATOM 109 N TRP A 10 0.737 1.016 2.166 1.00 0.00 N ATOM 110 CA TRP A 10 1.278 2.206 2.777 1.00 0.00 C ATOM 111 C TRP A 10 0.718 3.446 2.089 1.00 0.00 C ATOM 112 O TRP A 10 1.345 4.508 2.042 1.00 0.00 O ATOM 113 CB TRP A 10 2.816 2.189 2.825 1.00 0.00 C ATOM 114 CG TRP A 10 3.572 1.803 1.575 1.00 0.00 C ATOM 115 CD1 TRP A 10 4.276 0.648 1.398 1.00 0.00 C ATOM 116 CD2 TRP A 10 3.790 2.585 0.384 1.00 0.00 C ATOM 117 NE1 TRP A 10 4.900 0.650 0.177 1.00 0.00 N ATOM 118 CE2 TRP A 10 4.618 1.824 -0.465 1.00 0.00 C ATOM 119 CE3 TRP A 10 3.363 3.839 -0.059 1.00 0.00 C ATOM 120 CZ2 TRP A 10 5.030 2.282 -1.715 1.00 0.00 C ATOM 121 CZ3 TRP A 10 3.769 4.290 -1.299 1.00 0.00 C ATOM 122 CH2 TRP A 10 4.597 3.514 -2.114 1.00 0.00 C ATOM 0 H TRP A 10 1.238 0.696 1.337 1.00 0.00 H new ATOM 0 HA TRP A 10 0.960 2.234 3.819 1.00 0.00 H new ATOM 0 HB2 TRP A 10 3.149 3.184 3.120 1.00 0.00 H new ATOM 0 HB3 TRP A 10 3.115 1.504 3.618 1.00 0.00 H new ATOM 0 HD1 TRP A 10 4.334 -0.155 2.118 1.00 0.00 H new ATOM 0 HE1 TRP A 10 5.481 -0.103 -0.193 1.00 0.00 H new ATOM 0 HE3 TRP A 10 2.723 4.449 0.561 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 5.670 1.683 -2.346 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 3.441 5.259 -1.645 1.00 0.00 H new ATOM 0 HH2 TRP A 10 4.900 3.896 -3.078 1.00 0.00 H new ATOM 133 N ARG A 11 -0.500 3.293 1.582 1.00 0.00 N ATOM 134 CA ARG A 11 -1.209 4.368 0.915 1.00 0.00 C ATOM 135 C ARG A 11 -2.627 4.473 1.479 1.00 0.00 C ATOM 136 O ARG A 11 -3.200 5.560 1.548 1.00 0.00 O ATOM 137 CB ARG A 11 -1.249 4.148 -0.602 1.00 0.00 C ATOM 138 CG ARG A 11 -1.357 5.438 -1.403 1.00 0.00 C ATOM 139 CD ARG A 11 -0.023 6.183 -1.467 1.00 0.00 C ATOM 140 NE ARG A 11 0.537 6.455 -0.139 1.00 0.00 N ATOM 141 CZ ARG A 11 0.051 7.354 0.721 1.00 0.00 C ATOM 142 NH1 ARG A 11 -0.938 8.167 0.359 1.00 0.00 N ATOM 143 NH2 ARG A 11 0.566 7.441 1.942 1.00 0.00 N ATOM 0 H ARG A 11 -1.021 2.417 1.624 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.678 5.302 1.099 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -0.348 3.615 -0.907 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.096 3.507 -0.845 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.694 5.210 -2.414 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.112 6.083 -0.953 1.00 0.00 H new ATOM 0 HD2 ARG A 11 0.690 5.594 -2.044 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.162 7.125 -1.998 1.00 0.00 H new ATOM 0 HE ARG A 11 1.356 5.919 0.148 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -1.330 8.106 -0.581 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.304 8.851 1.021 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.329 6.823 2.219 1.00 0.00 H new ATOM 0 HH22 ARG A 11 0.199 8.126 2.603 1.00 0.00 H new ATOM 157 N SEC A 12 -3.177 3.329 1.888 1.00 0.00 N ATOM 158 CA SEC A 12 -4.514 3.262 2.464 1.00 0.00 C ATOM 159 CB SEC A 12 -5.115 1.871 2.227 1.00 0.00 C ATOM 160 SE SEC A 12 -3.944 0.418 2.889 1.00 0.00 SE ATOM 161 C SEC A 12 -4.466 3.535 3.967 1.00 0.00 C ATOM 162 O SEC A 12 -3.629 4.305 4.443 1.00 0.00 O ATOM 0 HA SEC A 12 -5.132 4.020 1.983 1.00 0.00 H new TER 167 SEC A 12