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=-0.0137) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.554 2.862 0.312 1.00 0.00 N ATOM 2 CA GLY A 1 -9.274 2.181 -0.749 1.00 0.00 C ATOM 3 C GLY A 1 -8.385 1.235 -1.526 1.00 0.00 C ATOM 4 O GLY A 1 -8.806 0.153 -1.925 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.216 3.448 0.860 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.113 2.159 0.939 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.817 3.468 -0.102 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.108 1.624 -0.321 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.699 2.919 -1.429 1.00 0.00 H new ATOM 8 N SEC A 2 -7.135 1.630 -1.705 1.00 0.00 N ATOM 9 CA SEC A 2 -6.162 0.813 -2.402 1.00 0.00 C ATOM 10 CB SEC A 2 -5.241 1.689 -3.263 1.00 0.00 C ATOM 11 SE SEC A 2 -4.184 0.651 -4.568 1.00 0.00 SE ATOM 12 C SEC A 2 -5.374 0.058 -1.354 1.00 0.00 C ATOM 13 O SEC A 2 -4.175 0.197 -1.234 1.00 0.00 O ATOM 0 HA SEC A 2 -6.656 0.114 -3.076 1.00 0.00 H new ATOM 18 N SEC A 3 -6.086 -0.664 -0.527 1.00 0.00 N ATOM 19 CA SEC A 3 -5.469 -1.369 0.582 1.00 0.00 C ATOM 20 CB SEC A 3 -6.420 -1.311 1.763 1.00 0.00 C ATOM 21 SE SEC A 3 -5.489 -1.181 3.489 1.00 0.00 SE ATOM 22 C SEC A 3 -5.155 -2.824 0.240 1.00 0.00 C ATOM 23 O SEC A 3 -4.816 -3.621 1.110 1.00 0.00 O ATOM 0 HA SEC A 3 -4.520 -0.888 0.817 1.00 0.00 H new ATOM 28 N SER A 4 -5.296 -3.167 -1.020 1.00 0.00 N ATOM 29 CA SER A 4 -5.056 -4.538 -1.467 1.00 0.00 C ATOM 30 C SER A 4 -3.799 -4.673 -2.336 1.00 0.00 C ATOM 31 O SER A 4 -3.764 -5.487 -3.257 1.00 0.00 O ATOM 32 CB SER A 4 -6.279 -5.039 -2.235 1.00 0.00 C ATOM 33 OG SER A 4 -7.460 -4.851 -1.473 1.00 0.00 O ATOM 0 H SER A 4 -5.575 -2.523 -1.760 1.00 0.00 H new ATOM 0 HA SER A 4 -4.887 -5.146 -0.578 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.363 -4.507 -3.183 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.158 -6.096 -2.473 1.00 0.00 H new ATOM 0 HG SER A 4 -8.232 -5.176 -1.981 1.00 0.00 H new ATOM 39 N ASP A 5 -2.766 -3.897 -2.032 1.00 0.00 N ATOM 40 CA ASP A 5 -1.512 -3.962 -2.787 1.00 0.00 C ATOM 41 C ASP A 5 -0.333 -3.549 -1.903 1.00 0.00 C ATOM 42 O ASP A 5 -0.451 -2.620 -1.109 1.00 0.00 O ATOM 43 CB ASP A 5 -1.589 -3.082 -4.044 1.00 0.00 C ATOM 44 CG ASP A 5 -0.232 -2.838 -4.682 1.00 0.00 C ATOM 45 OD1 ASP A 5 0.311 -3.761 -5.332 1.00 0.00 O ATOM 46 OD2 ASP A 5 0.317 -1.733 -4.510 1.00 0.00 O ATOM 0 H ASP A 5 -2.767 -3.217 -1.272 1.00 0.00 H new ATOM 0 HA ASP A 5 -1.355 -4.992 -3.106 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.247 -3.556 -4.773 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -2.039 -2.124 -3.783 1.00 0.00 H new ATOM 51 N PRO A 6 0.809 -4.256 -2.005 1.00 0.00 N ATOM 52 CA PRO A 6 2.011 -3.979 -1.197 1.00 0.00 C ATOM 53 C PRO A 6 2.475 -2.519 -1.238 1.00 0.00 C ATOM 54 O PRO A 6 2.935 -1.983 -0.232 1.00 0.00 O ATOM 55 CB PRO A 6 3.072 -4.887 -1.821 1.00 0.00 C ATOM 56 CG PRO A 6 2.302 -6.010 -2.419 1.00 0.00 C ATOM 57 CD PRO A 6 1.008 -5.414 -2.898 1.00 0.00 C ATOM 0 HA PRO A 6 1.816 -4.163 -0.140 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.652 -4.357 -2.577 1.00 0.00 H new ATOM 0 HB3 PRO A 6 3.777 -5.245 -1.071 1.00 0.00 H new ATOM 0 HG2 PRO A 6 2.851 -6.465 -3.243 1.00 0.00 H new ATOM 0 HG3 PRO A 6 2.122 -6.795 -1.684 1.00 0.00 H new ATOM 0 HD2 PRO A 6 1.069 -5.109 -3.943 1.00 0.00 H new ATOM 0 HD3 PRO A 6 0.186 -6.126 -2.821 1.00 0.00 H new ATOM 65 N ARG A 7 2.339 -1.871 -2.386 1.00 0.00 N ATOM 66 CA ARG A 7 2.738 -0.470 -2.527 1.00 0.00 C ATOM 67 C ARG A 7 1.536 0.430 -2.410 1.00 0.00 C ATOM 68 O ARG A 7 1.489 1.537 -2.953 1.00 0.00 O ATOM 69 CB ARG A 7 3.405 -0.213 -3.857 1.00 0.00 C ATOM 70 CG ARG A 7 4.835 -0.707 -3.934 1.00 0.00 C ATOM 71 CD ARG A 7 5.182 -1.247 -5.323 1.00 0.00 C ATOM 72 NE ARG A 7 4.666 -2.610 -5.544 1.00 0.00 N ATOM 73 CZ ARG A 7 3.381 -2.909 -5.781 1.00 0.00 C ATOM 74 NH1 ARG A 7 2.509 -1.954 -6.061 1.00 0.00 N ATOM 75 NH2 ARG A 7 2.978 -4.172 -5.801 1.00 0.00 N ATOM 0 H ARG A 7 1.957 -2.288 -3.234 1.00 0.00 H new ATOM 0 HA ARG A 7 3.448 -0.256 -1.729 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.822 -0.694 -4.643 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.390 0.858 -4.059 1.00 0.00 H new ATOM 0 HG2 ARG A 7 5.514 0.108 -3.682 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.988 -1.491 -3.192 1.00 0.00 H new ATOM 0 HD2 ARG A 7 4.773 -0.580 -6.081 1.00 0.00 H new ATOM 0 HD3 ARG A 7 6.265 -1.247 -5.449 1.00 0.00 H new ATOM 0 HE ARG A 7 5.334 -3.380 -5.514 1.00 0.00 H new ATOM 0 HH11 ARG A 7 2.813 -0.981 -6.098 1.00 0.00 H new ATOM 0 HH12 ARG A 7 1.533 -2.191 -6.240 1.00 0.00 H new ATOM 0 HH21 ARG A 7 3.647 -4.924 -5.635 1.00 0.00 H new ATOM 0 HH22 ARG A 7 1.999 -4.392 -5.982 1.00 0.00 H new ATOM 89 N SEC A 8 0.574 -0.077 -1.715 1.00 0.00 N ATOM 90 CA SEC A 8 -0.673 0.607 -1.497 1.00 0.00 C ATOM 91 CB SEC A 8 -1.715 0.077 -2.467 1.00 0.00 C ATOM 92 SE SEC A 8 -2.035 1.282 -3.995 1.00 0.00 SE ATOM 93 C SEC A 8 -1.115 0.432 -0.053 1.00 0.00 C ATOM 94 O SEC A 8 -1.959 1.178 0.444 1.00 0.00 O ATOM 0 HA SEC A 8 -0.548 1.674 -1.679 1.00 0.00 H new ATOM 0 H SEC A 8 1.021 -0.580 -0.948 1.00 0.00 H new ATOM 99 N ALA A 9 -0.514 -0.540 0.628 1.00 0.00 N ATOM 100 CA ALA A 9 -0.813 -0.786 2.027 1.00 0.00 C ATOM 101 C ALA A 9 -0.412 0.439 2.824 1.00 0.00 C ATOM 102 O ALA A 9 -1.105 0.867 3.740 1.00 0.00 O ATOM 103 CB ALA A 9 -0.097 -2.031 2.524 1.00 0.00 C ATOM 0 H ALA A 9 0.183 -1.168 0.229 1.00 0.00 H new ATOM 0 HA ALA A 9 -1.881 -0.966 2.153 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -0.337 -2.194 3.575 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -0.419 -2.893 1.940 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.979 -1.900 2.414 1.00 0.00 H new ATOM 109 N TRP A 10 0.688 1.045 2.407 1.00 0.00 N ATOM 110 CA TRP A 10 1.149 2.271 3.024 1.00 0.00 C ATOM 111 C TRP A 10 0.652 3.464 2.217 1.00 0.00 C ATOM 112 O TRP A 10 1.344 4.464 2.041 1.00 0.00 O ATOM 113 CB TRP A 10 2.672 2.304 3.215 1.00 0.00 C ATOM 114 CG TRP A 10 3.518 1.644 2.154 1.00 0.00 C ATOM 115 CD1 TRP A 10 4.302 0.541 2.340 1.00 0.00 C ATOM 116 CD2 TRP A 10 3.737 2.062 0.791 1.00 0.00 C ATOM 117 NE1 TRP A 10 4.988 0.245 1.191 1.00 0.00 N ATOM 118 CE2 TRP A 10 4.662 1.159 0.229 1.00 0.00 C ATOM 119 CE3 TRP A 10 3.248 3.099 -0.015 1.00 0.00 C ATOM 120 CZ2 TRP A 10 5.110 1.269 -1.084 1.00 0.00 C ATOM 121 CZ3 TRP A 10 3.693 3.201 -1.317 1.00 0.00 C ATOM 122 CH2 TRP A 10 4.617 2.294 -1.839 1.00 0.00 C ATOM 0 H TRP A 10 1.275 0.706 1.645 1.00 0.00 H new ATOM 0 HA TRP A 10 0.729 2.322 4.029 1.00 0.00 H new ATOM 0 HB2 TRP A 10 2.980 3.347 3.291 1.00 0.00 H new ATOM 0 HB3 TRP A 10 2.902 1.833 4.171 1.00 0.00 H new ATOM 0 HD1 TRP A 10 4.371 -0.018 3.261 1.00 0.00 H new ATOM 0 HE1 TRP A 10 5.637 -0.533 1.073 1.00 0.00 H new ATOM 0 HE3 TRP A 10 2.534 3.808 0.377 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 5.823 0.568 -1.492 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 3.320 3.997 -1.944 1.00 0.00 H new ATOM 0 HH2 TRP A 10 4.949 2.405 -2.861 1.00 0.00 H new ATOM 133 N ARG A 11 -0.574 3.326 1.738 1.00 0.00 N ATOM 134 CA ARG A 11 -1.232 4.354 0.951 1.00 0.00 C ATOM 135 C ARG A 11 -2.682 4.484 1.420 1.00 0.00 C ATOM 136 O ARG A 11 -3.275 5.560 1.374 1.00 0.00 O ATOM 137 CB ARG A 11 -1.185 4.001 -0.537 1.00 0.00 C ATOM 138 CG ARG A 11 -1.644 5.123 -1.454 1.00 0.00 C ATOM 139 CD ARG A 11 -1.693 4.667 -2.906 1.00 0.00 C ATOM 140 NE ARG A 11 -0.422 4.085 -3.350 1.00 0.00 N ATOM 141 CZ ARG A 11 0.701 4.779 -3.554 1.00 0.00 C ATOM 142 NH1 ARG A 11 0.710 6.104 -3.421 1.00 0.00 N ATOM 143 NH2 ARG A 11 1.812 4.142 -3.902 1.00 0.00 N ATOM 0 H ARG A 11 -1.143 2.492 1.886 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.715 5.304 1.089 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -0.165 3.724 -0.802 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -1.809 3.125 -0.712 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.631 5.467 -1.145 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -0.967 5.972 -1.360 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -2.489 3.932 -3.027 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.944 5.515 -3.543 1.00 0.00 H new ATOM 0 HE ARG A 11 -0.394 3.079 -3.515 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.145 6.596 -3.162 1.00 0.00 H new ATOM 0 HH12 ARG A 11 1.572 6.627 -3.579 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.805 3.128 -4.012 1.00 0.00 H new ATOM 0 HH22 ARG A 11 2.673 4.666 -4.059 1.00 0.00 H new ATOM 157 N SEC A 12 -3.240 3.362 1.876 1.00 0.00 N ATOM 158 CA SEC A 12 -4.609 3.308 2.371 1.00 0.00 C ATOM 159 CB SEC A 12 -5.164 1.891 2.189 1.00 0.00 C ATOM 160 SE SEC A 12 -3.991 0.513 2.989 1.00 0.00 SE ATOM 161 C SEC A 12 -4.659 3.681 3.851 1.00 0.00 C ATOM 162 O SEC A 12 -3.664 4.127 4.425 1.00 0.00 O ATOM 0 HA SEC A 12 -5.212 4.019 1.806 1.00 0.00 H new TER 167 SEC A 12