USER MOD reduce.3.24.130724 H: found=0, std=0, add=44, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 45 hydrogens (31 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 1 DHI H2 : A 1 DHI N : A 7 PRO C :(H bumps) USER MOD NoAdj-H: A 3 DAS H : A 3 DAS N : A 2 PRO C :(H bumps) USER MOD NoAdj-H: A 4 DGN H2 : A 4 DGN N : A 3 DAS C :(H bumps) USER MOD NoAdj-H: A 5 DSN H2 : A 5 DSN N : A 4 DGN C :(H bumps) USER MOD NoAdj-H: A 5 DSN H : A 5 DSN N : A 4 DGN C :(H bumps) USER MOD NoAdj-H: A 6 DGL HE2 : A 6 DGL OE2 : A 6 DGL CD :(short bond) USER MOD NoAdj-H: A 6 DGL H2 : A 6 DGL N : A 5 DSN C :(H bumps) USER MOD NoAdj-H: A 6 DGL H : A 6 DGL N : A 5 DSN C :(H bumps) USER MOD Single : A 3 DAS OD2 : rot 172:sc= 0 USER MOD Single : A 5 DSN OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N DHI A 1 28.099 11.066 1.179 1.00 0.00 N HETATM 2 CA DHI A 1 29.534 11.217 1.222 1.00 0.00 C HETATM 3 C DHI A 1 30.202 10.336 2.272 1.00 0.00 C HETATM 4 O DHI A 1 29.995 9.120 2.310 1.00 0.00 O HETATM 5 CB DHI A 1 30.114 11.104 -0.191 1.00 0.00 C HETATM 6 CG DHI A 1 29.624 12.118 -1.179 1.00 0.00 C HETATM 7 ND1 DHI A 1 30.106 13.404 -1.328 1.00 0.00 N HETATM 8 CD2 DHI A 1 28.873 11.828 -2.298 1.00 0.00 C HETATM 9 CE1 DHI A 1 29.562 13.943 -2.431 1.00 0.00 C HETATM 10 NE2 DHI A 1 28.937 12.952 -3.097 1.00 0.00 N HETATM 0 HE2 DHI A 1 28.568 13.022 -4.045 1.00 0.00 H new HETATM 0 HE1 DHI A 1 29.616 14.989 -2.732 1.00 0.00 H new HETATM 0 HD2 DHI A 1 28.339 10.902 -2.509 1.00 0.00 H new HETATM 0 HD1 DHI A 1 30.766 13.867 -0.703 1.00 0.00 H new HETATM 0 HB3 DHI A 1 31.199 11.183 -0.125 1.00 0.00 H new HETATM 0 HB2 DHI A 1 29.889 10.110 -0.577 1.00 0.00 H new HETATM 0 HA DHI A 1 29.770 12.222 1.572 1.00 0.00 H new HETATM 0 H DHI A 1 27.635 10.417 1.815 1.00 0.00 H new ATOM 19 N PRO A 2 31.184 10.826 3.023 1.00 0.00 N ATOM 20 CA PRO A 2 32.159 10.049 3.753 1.00 0.00 C ATOM 21 C PRO A 2 31.533 9.126 4.802 1.00 0.00 C ATOM 22 O PRO A 2 32.240 8.197 5.187 1.00 0.00 O ATOM 23 CB PRO A 2 33.083 11.038 4.442 1.00 0.00 C ATOM 24 CG PRO A 2 32.153 12.251 4.582 1.00 0.00 C ATOM 25 CD PRO A 2 31.357 12.241 3.279 1.00 0.00 C ATOM 0 HA PRO A 2 32.685 9.401 3.052 1.00 0.00 H new ATOM 0 HB2 PRO A 2 33.434 10.673 5.407 1.00 0.00 H new ATOM 0 HB3 PRO A 2 33.967 11.262 3.845 1.00 0.00 H new ATOM 0 HG2 PRO A 2 31.502 12.159 5.451 1.00 0.00 H new ATOM 0 HG3 PRO A 2 32.716 13.177 4.702 1.00 0.00 H new ATOM 0 HD2 PRO A 2 30.401 12.753 3.385 1.00 0.00 H new ATOM 0 HD3 PRO A 2 31.896 12.736 2.471 1.00 0.00 H new HETATM 33 N DAS A 3 30.319 9.413 5.270 1.00 0.00 N HETATM 34 CA DAS A 3 29.600 8.538 6.172 1.00 0.00 C HETATM 35 C DAS A 3 29.527 7.075 5.754 1.00 0.00 C HETATM 36 O DAS A 3 29.263 6.200 6.570 1.00 0.00 O HETATM 37 CB DAS A 3 30.022 8.609 7.638 1.00 0.00 C HETATM 38 CG DAS A 3 30.022 10.000 8.246 1.00 0.00 C HETATM 39 OD1 DAS A 3 30.681 10.897 7.678 1.00 0.00 O1- HETATM 40 OD2 DAS A 3 29.281 10.294 9.207 1.00 0.00 O HETATM 0 HD2 DAS A 3 29.510 11.189 9.534 1.00 0.00 H new HETATM 0 HB3 DAS A 3 29.355 7.975 8.222 1.00 0.00 H new HETATM 0 HB2 DAS A 3 31.024 8.189 7.731 1.00 0.00 H new HETATM 0 HA DAS A 3 28.601 8.965 6.086 1.00 0.00 H new HETATM 0 H2 DAS A 3 30.408 10.406 5.486 1.00 0.00 H new HETATM 45 N DGN A 4 29.682 6.714 4.472 1.00 0.00 N HETATM 46 CA DGN A 4 29.603 5.354 3.955 1.00 0.00 C HETATM 47 C DGN A 4 29.013 5.242 2.557 1.00 0.00 C HETATM 48 O DGN A 4 28.547 4.172 2.158 1.00 0.00 O HETATM 49 CB DGN A 4 30.967 4.674 4.018 1.00 0.00 C HETATM 50 CG DGN A 4 32.023 5.236 3.064 1.00 0.00 C HETATM 51 CD DGN A 4 33.395 5.031 3.686 1.00 0.00 C HETATM 52 OE1 DGN A 4 34.154 4.090 3.471 1.00 0.00 O HETATM 53 NE2 DGN A 4 33.783 5.934 4.590 1.00 0.00 N HETATM 0 HE22 DGN A 4 34.694 5.846 5.040 1.00 0.00 H new HETATM 0 HE21 DGN A 4 33.168 6.711 4.831 1.00 0.00 H new HETATM 0 HG3 DGN A 4 31.966 4.734 2.098 1.00 0.00 H new HETATM 0 HG2 DGN A 4 31.844 6.296 2.883 1.00 0.00 H new HETATM 0 HB3 DGN A 4 31.345 4.749 5.037 1.00 0.00 H new HETATM 0 HB2 DGN A 4 30.836 3.613 3.804 1.00 0.00 H new HETATM 0 HA DGN A 4 28.902 4.836 4.609 1.00 0.00 H new HETATM 0 H DGN A 4 29.355 7.495 3.904 1.00 0.00 H new HETATM 62 N DSN A 5 29.034 6.340 1.810 1.00 0.00 N HETATM 63 CA DSN A 5 28.422 6.465 0.496 1.00 0.00 C HETATM 64 C DSN A 5 27.367 7.552 0.459 1.00 0.00 C HETATM 65 O DSN A 5 27.246 8.327 1.401 1.00 0.00 O HETATM 66 CB DSN A 5 29.491 6.791 -0.542 1.00 0.00 C HETATM 67 OG DSN A 5 30.523 5.828 -0.490 1.00 0.00 O HETATM 0 HG DSN A 5 31.205 6.043 -1.160 1.00 0.00 H new HETATM 0 HB3 DSN A 5 29.049 6.809 -1.538 1.00 0.00 H new HETATM 0 HB2 DSN A 5 29.899 7.784 -0.356 1.00 0.00 H new HETATM 0 HA DSN A 5 27.943 5.512 0.273 1.00 0.00 H new HETATM 73 N DGL A 6 26.492 7.590 -0.555 1.00 0.00 N HETATM 74 CA DGL A 6 25.366 8.503 -0.489 1.00 0.00 C HETATM 75 C DGL A 6 25.700 9.976 -0.303 1.00 0.00 C HETATM 76 O DGL A 6 26.190 10.578 -1.250 1.00 0.00 O HETATM 77 CB DGL A 6 24.388 8.314 -1.640 1.00 0.00 C HETATM 78 CG DGL A 6 23.857 6.891 -1.733 1.00 0.00 C HETATM 79 CD DGL A 6 22.991 6.540 -0.534 1.00 0.00 C HETATM 80 OE1 DGL A 6 23.499 5.896 0.416 1.00 0.00 O HETATM 81 OE2 DGL A 6 21.758 6.722 -0.516 1.00 0.00 O1- HETATM 0 HG3 DGL A 6 23.276 6.777 -2.648 1.00 0.00 H new HETATM 0 HG2 DGL A 6 24.692 6.193 -1.797 1.00 0.00 H new HETATM 0 HB3 DGL A 6 23.552 9.002 -1.517 1.00 0.00 H new HETATM 0 HB2 DGL A 6 24.881 8.575 -2.576 1.00 0.00 H new HETATM 0 HA DGL A 6 24.882 8.209 0.442 1.00 0.00 H new ATOM 88 N PRO A 7 25.348 10.617 0.820 1.00 0.00 N ATOM 89 CA PRO A 7 25.826 11.965 1.101 1.00 0.00 C ATOM 90 C PRO A 7 27.329 12.159 1.095 1.00 0.00 C ATOM 91 O PRO A 7 27.838 13.278 0.987 1.00 0.00 O ATOM 92 CB PRO A 7 25.304 12.247 2.506 1.00 0.00 C ATOM 93 CG PRO A 7 24.031 11.406 2.567 1.00 0.00 C ATOM 94 CD PRO A 7 24.438 10.136 1.833 1.00 0.00 C ATOM 0 HA PRO A 7 25.476 12.631 0.312 1.00 0.00 H new ATOM 0 HB2 PRO A 7 26.022 11.951 3.271 1.00 0.00 H new ATOM 0 HB3 PRO A 7 25.097 13.307 2.656 1.00 0.00 H new ATOM 0 HG2 PRO A 7 23.729 11.202 3.594 1.00 0.00 H new ATOM 0 HG3 PRO A 7 23.192 11.904 2.081 1.00 0.00 H new ATOM 0 HD2 PRO A 7 24.920 9.422 2.501 1.00 0.00 H new ATOM 0 HD3 PRO A 7 23.577 9.631 1.394 1.00 0.00 H new TER 102 PRO A 7