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+ -177:sc= 0 (180deg=-0.0101) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.462 2.992 0.302 1.00 0.00 N ATOM 2 CA GLY A 1 -9.247 2.318 -0.718 1.00 0.00 C ATOM 3 C GLY A 1 -8.424 1.314 -1.497 1.00 0.00 C ATOM 4 O GLY A 1 -8.904 0.240 -1.850 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.075 3.633 0.845 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.046 2.286 0.942 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.702 3.540 -0.150 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.090 1.810 -0.250 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.661 3.057 -1.404 1.00 0.00 H new ATOM 8 N SEC A 2 -7.166 1.650 -1.724 1.00 0.00 N ATOM 9 CA SEC A 2 -6.252 0.772 -2.422 1.00 0.00 C ATOM 10 CB SEC A 2 -5.321 1.561 -3.355 1.00 0.00 C ATOM 11 SE SEC A 2 -4.324 0.394 -4.600 1.00 0.00 SE ATOM 12 C SEC A 2 -5.464 0.034 -1.372 1.00 0.00 C ATOM 13 O SEC A 2 -4.279 0.212 -1.228 1.00 0.00 O ATOM 0 HA SEC A 2 -6.802 0.075 -3.055 1.00 0.00 H new ATOM 18 N SEC A 3 -6.157 -0.712 -0.565 1.00 0.00 N ATOM 19 CA SEC A 3 -5.519 -1.406 0.539 1.00 0.00 C ATOM 20 CB SEC A 3 -6.457 -1.364 1.726 1.00 0.00 C ATOM 21 SE SEC A 3 -5.511 -1.208 3.443 1.00 0.00 SE ATOM 22 C SEC A 3 -5.186 -2.855 0.186 1.00 0.00 C ATOM 23 O SEC A 3 -4.909 -3.673 1.059 1.00 0.00 O ATOM 0 HA SEC A 3 -4.576 -0.910 0.771 1.00 0.00 H new ATOM 28 N SER A 4 -5.256 -3.177 -1.090 1.00 0.00 N ATOM 29 CA SER A 4 -5.005 -4.544 -1.549 1.00 0.00 C ATOM 30 C SER A 4 -3.706 -4.704 -2.358 1.00 0.00 C ATOM 31 O SER A 4 -3.624 -5.570 -3.227 1.00 0.00 O ATOM 32 CB SER A 4 -6.195 -5.014 -2.384 1.00 0.00 C ATOM 33 OG SER A 4 -7.412 -4.799 -1.687 1.00 0.00 O ATOM 0 H SER A 4 -5.484 -2.517 -1.833 1.00 0.00 H new ATOM 0 HA SER A 4 -4.880 -5.158 -0.657 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.214 -4.478 -3.333 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.086 -6.073 -2.618 1.00 0.00 H new ATOM 0 HG SER A 4 -8.163 -5.104 -2.238 1.00 0.00 H new ATOM 39 N ASP A 5 -2.687 -3.907 -2.056 1.00 0.00 N ATOM 40 CA ASP A 5 -1.397 -4.016 -2.754 1.00 0.00 C ATOM 41 C ASP A 5 -0.270 -3.548 -1.838 1.00 0.00 C ATOM 42 O ASP A 5 -0.451 -2.601 -1.083 1.00 0.00 O ATOM 43 CB ASP A 5 -1.385 -3.199 -4.062 1.00 0.00 C ATOM 44 CG ASP A 5 -0.018 -3.185 -4.737 1.00 0.00 C ATOM 45 OD1 ASP A 5 0.332 -4.176 -5.406 1.00 0.00 O ATOM 46 OD2 ASP A 5 0.734 -2.199 -4.567 1.00 0.00 O ATOM 0 H ASP A 5 -2.721 -3.182 -1.340 1.00 0.00 H new ATOM 0 HA ASP A 5 -1.247 -5.064 -3.015 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.121 -3.614 -4.751 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -1.690 -2.175 -3.848 1.00 0.00 H new ATOM 51 N PRO A 6 0.901 -4.211 -1.869 1.00 0.00 N ATOM 52 CA PRO A 6 2.046 -3.846 -1.020 1.00 0.00 C ATOM 53 C PRO A 6 2.434 -2.367 -1.129 1.00 0.00 C ATOM 54 O PRO A 6 2.843 -1.753 -0.147 1.00 0.00 O ATOM 55 CB PRO A 6 3.177 -4.731 -1.550 1.00 0.00 C ATOM 56 CG PRO A 6 2.489 -5.907 -2.148 1.00 0.00 C ATOM 57 CD PRO A 6 1.197 -5.385 -2.714 1.00 0.00 C ATOM 0 HA PRO A 6 1.819 -3.993 0.036 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.777 -4.204 -2.292 1.00 0.00 H new ATOM 0 HB3 PRO A 6 3.852 -5.032 -0.749 1.00 0.00 H new ATOM 0 HG2 PRO A 6 3.101 -6.363 -2.927 1.00 0.00 H new ATOM 0 HG3 PRO A 6 2.304 -6.675 -1.397 1.00 0.00 H new ATOM 0 HD2 PRO A 6 1.301 -5.109 -3.763 1.00 0.00 H new ATOM 0 HD3 PRO A 6 0.404 -6.130 -2.658 1.00 0.00 H new ATOM 65 N ARG A 7 2.287 -1.798 -2.320 1.00 0.00 N ATOM 66 CA ARG A 7 2.610 -0.388 -2.557 1.00 0.00 C ATOM 67 C ARG A 7 1.395 0.483 -2.370 1.00 0.00 C ATOM 68 O ARG A 7 1.344 1.638 -2.801 1.00 0.00 O ATOM 69 CB ARG A 7 3.117 -0.191 -3.964 1.00 0.00 C ATOM 70 CG ARG A 7 4.472 -0.805 -4.199 1.00 0.00 C ATOM 71 CD ARG A 7 4.563 -1.411 -5.591 1.00 0.00 C ATOM 72 NE ARG A 7 3.429 -2.301 -5.878 1.00 0.00 N ATOM 73 CZ ARG A 7 3.346 -3.092 -6.948 1.00 0.00 C ATOM 74 NH1 ARG A 7 4.333 -3.114 -7.840 1.00 0.00 N ATOM 75 NH2 ARG A 7 2.279 -3.861 -7.125 1.00 0.00 N ATOM 0 H ARG A 7 1.944 -2.292 -3.144 1.00 0.00 H new ATOM 0 HA ARG A 7 3.379 -0.106 -1.837 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.403 -0.624 -4.664 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.167 0.876 -4.179 1.00 0.00 H new ATOM 0 HG2 ARG A 7 5.245 -0.046 -4.078 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.661 -1.575 -3.451 1.00 0.00 H new ATOM 0 HD2 ARG A 7 4.595 -0.613 -6.333 1.00 0.00 H new ATOM 0 HD3 ARG A 7 5.495 -1.969 -5.683 1.00 0.00 H new ATOM 0 HE ARG A 7 2.654 -2.314 -5.215 1.00 0.00 H new ATOM 0 HH11 ARG A 7 5.155 -2.525 -7.706 1.00 0.00 H new ATOM 0 HH12 ARG A 7 4.268 -3.720 -8.658 1.00 0.00 H new ATOM 0 HH21 ARG A 7 1.521 -3.847 -6.442 1.00 0.00 H new ATOM 0 HH22 ARG A 7 2.216 -4.466 -7.944 1.00 0.00 H new ATOM 89 N SEC A 8 0.423 -0.096 -1.752 1.00 0.00 N ATOM 90 CA SEC A 8 -0.831 0.554 -1.500 1.00 0.00 C ATOM 91 CB SEC A 8 -1.893 -0.047 -2.404 1.00 0.00 C ATOM 92 SE SEC A 8 -2.133 0.941 -4.094 1.00 0.00 SE ATOM 93 C SEC A 8 -1.206 0.410 -0.035 1.00 0.00 C ATOM 94 O SEC A 8 -1.994 1.191 0.492 1.00 0.00 O ATOM 0 HA SEC A 8 -0.750 1.619 -1.718 1.00 0.00 H new ATOM 99 N ALA A 9 -0.610 -0.580 0.624 1.00 0.00 N ATOM 100 CA ALA A 9 -0.850 -0.808 2.036 1.00 0.00 C ATOM 101 C ALA A 9 -0.382 0.411 2.802 1.00 0.00 C ATOM 102 O ALA A 9 -1.027 0.866 3.741 1.00 0.00 O ATOM 103 CB ALA A 9 -0.148 -2.069 2.509 1.00 0.00 C ATOM 0 H ALA A 9 0.044 -1.236 0.197 1.00 0.00 H new ATOM 0 HA ALA A 9 -1.915 -0.958 2.214 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -0.344 -2.218 3.571 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -0.521 -2.926 1.948 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.926 -1.970 2.348 1.00 0.00 H new ATOM 109 N TRP A 10 0.719 0.982 2.337 1.00 0.00 N ATOM 110 CA TRP A 10 1.232 2.199 2.929 1.00 0.00 C ATOM 111 C TRP A 10 0.730 3.402 2.141 1.00 0.00 C ATOM 112 O TRP A 10 1.428 4.398 1.961 1.00 0.00 O ATOM 113 CB TRP A 10 2.762 2.200 3.072 1.00 0.00 C ATOM 114 CG TRP A 10 3.579 1.562 1.976 1.00 0.00 C ATOM 115 CD1 TRP A 10 4.366 0.456 2.119 1.00 0.00 C ATOM 116 CD2 TRP A 10 3.771 2.010 0.616 1.00 0.00 C ATOM 117 NE1 TRP A 10 5.028 0.185 0.951 1.00 0.00 N ATOM 118 CE2 TRP A 10 4.683 1.119 0.015 1.00 0.00 C ATOM 119 CE3 TRP A 10 3.268 3.064 -0.155 1.00 0.00 C ATOM 120 CZ2 TRP A 10 5.104 1.257 -1.305 1.00 0.00 C ATOM 121 CZ3 TRP A 10 3.685 3.196 -1.465 1.00 0.00 C ATOM 122 CH2 TRP A 10 4.597 2.299 -2.027 1.00 0.00 C ATOM 0 H TRP A 10 1.268 0.622 1.557 1.00 0.00 H new ATOM 0 HA TRP A 10 0.851 2.261 3.948 1.00 0.00 H new ATOM 0 HB2 TRP A 10 3.087 3.236 3.170 1.00 0.00 H new ATOM 0 HB3 TRP A 10 3.010 1.698 4.007 1.00 0.00 H new ATOM 0 HD1 TRP A 10 4.454 -0.124 3.026 1.00 0.00 H new ATOM 0 HE1 TRP A 10 5.675 -0.590 0.803 1.00 0.00 H new ATOM 0 HE3 TRP A 10 2.563 3.764 0.269 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 5.807 0.564 -1.743 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 3.299 4.007 -2.065 1.00 0.00 H new ATOM 0 HH2 TRP A 10 4.907 2.433 -3.053 1.00 0.00 H new ATOM 133 N ARG A 11 -0.513 3.287 1.696 1.00 0.00 N ATOM 134 CA ARG A 11 -1.179 4.335 0.944 1.00 0.00 C ATOM 135 C ARG A 11 -2.620 4.464 1.449 1.00 0.00 C ATOM 136 O ARG A 11 -3.196 5.550 1.461 1.00 0.00 O ATOM 137 CB ARG A 11 -1.171 4.028 -0.556 1.00 0.00 C ATOM 138 CG ARG A 11 -1.505 5.235 -1.420 1.00 0.00 C ATOM 139 CD ARG A 11 -1.714 4.852 -2.877 1.00 0.00 C ATOM 140 NE ARG A 11 -0.608 4.057 -3.413 1.00 0.00 N ATOM 141 CZ ARG A 11 -0.487 3.722 -4.699 1.00 0.00 C ATOM 142 NH1 ARG A 11 -1.357 4.178 -5.595 1.00 0.00 N ATOM 143 NH2 ARG A 11 0.507 2.931 -5.085 1.00 0.00 N ATOM 0 H ARG A 11 -1.089 2.459 1.848 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.645 5.274 1.092 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -0.188 3.650 -0.837 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -1.889 3.234 -0.761 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.406 5.716 -1.039 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -0.699 5.966 -1.349 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -2.642 4.288 -2.971 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.829 5.757 -3.474 1.00 0.00 H new ATOM 0 HE ARG A 11 0.113 3.740 -2.765 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.121 4.787 -5.300 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.261 3.919 -6.577 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.176 2.581 -4.399 1.00 0.00 H new ATOM 0 HH22 ARG A 11 0.602 2.673 -6.067 1.00 0.00 H new ATOM 157 N SEC A 12 -3.187 3.331 1.869 1.00 0.00 N ATOM 158 CA SEC A 12 -4.548 3.276 2.390 1.00 0.00 C ATOM 159 CB SEC A 12 -5.133 1.876 2.166 1.00 0.00 C ATOM 160 SE SEC A 12 -3.978 0.445 2.901 1.00 0.00 SE ATOM 161 C SEC A 12 -4.563 3.591 3.884 1.00 0.00 C ATOM 162 O SEC A 12 -3.560 4.033 4.447 1.00 0.00 O ATOM 0 HA SEC A 12 -5.149 4.017 1.863 1.00 0.00 H new TER 167 SEC A 12