USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 59 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 8 VAL H : A 8 VAL N : A 6 GLY O :(H bumps) USER MOD Single : A 1 ASP N :NH3+ 170:sc= -11.5! (180deg=-12!) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=-0.097) USER MOD Single : A 9 SER OG : rot 69:sc= -3.14! USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -4.942 0.787 1.915 1.00 0.00 N ATOM 2 CA ASP A 1 -4.557 -0.516 1.402 1.00 0.00 C ATOM 3 C ASP A 1 -4.833 -0.570 -0.102 1.00 0.00 C ATOM 4 O ASP A 1 -5.669 -1.350 -0.556 1.00 0.00 O ATOM 5 CB ASP A 1 -5.364 -1.632 2.070 1.00 0.00 C ATOM 6 CG ASP A 1 -6.856 -1.338 2.240 1.00 0.00 C ATOM 7 OD1 ASP A 1 -7.171 -0.466 3.077 1.00 0.00 O ATOM 8 OD2 ASP A 1 -7.647 -1.993 1.527 1.00 0.00 O ATOM 0 H1 ASP A 1 -4.917 0.772 2.955 1.00 0.00 H new ATOM 0 H2 ASP A 1 -4.281 1.508 1.563 1.00 0.00 H new ATOM 0 H3 ASP A 1 -5.905 1.015 1.596 1.00 0.00 H new ATOM 0 HA ASP A 1 -3.497 -0.661 1.613 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -5.253 -2.542 1.481 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -4.934 -1.833 3.051 1.00 0.00 H new ATOM 12 N LYS A 2 -4.115 0.270 -0.833 1.00 0.00 N ATOM 13 CA LYS A 2 -4.272 0.328 -2.276 1.00 0.00 C ATOM 14 C LYS A 2 -3.540 1.559 -2.815 1.00 0.00 C ATOM 15 O LYS A 2 -4.057 2.262 -3.682 1.00 0.00 O ATOM 16 CB LYS A 2 -5.754 0.278 -2.656 1.00 0.00 C ATOM 17 CG LYS A 2 -6.112 -1.069 -3.287 1.00 0.00 C ATOM 18 CD LYS A 2 -7.608 -1.360 -3.145 1.00 0.00 C ATOM 19 CE LYS A 2 -7.957 -1.739 -1.704 1.00 0.00 C ATOM 20 NZ LYS A 2 -9.381 -2.130 -1.602 1.00 0.00 N ATOM 0 H LYS A 2 -3.423 0.916 -0.453 1.00 0.00 H new ATOM 0 HA LYS A 2 -3.817 -0.545 -2.744 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -6.366 0.443 -1.769 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -5.982 1.083 -3.355 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -5.837 -1.065 -4.342 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -5.537 -1.863 -2.810 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -8.183 -0.484 -3.444 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -7.890 -2.171 -3.817 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -7.323 -2.562 -1.374 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -7.756 -0.897 -1.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -9.602 -2.384 -0.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -9.982 -1.334 -1.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -9.562 -2.947 -2.219 1.00 0.00 H new ATOM 30 N ASN A 3 -2.349 1.781 -2.280 1.00 0.00 N ATOM 31 CA ASN A 3 -1.541 2.915 -2.696 1.00 0.00 C ATOM 32 C ASN A 3 -1.124 3.719 -1.463 1.00 0.00 C ATOM 33 O ASN A 3 0.063 3.827 -1.160 1.00 0.00 O ATOM 34 CB ASN A 3 -2.330 3.843 -3.621 1.00 0.00 C ATOM 35 CG ASN A 3 -1.590 5.166 -3.832 1.00 0.00 C ATOM 36 OD1 ASN A 3 -1.840 6.159 -3.169 1.00 0.00 O ATOM 37 ND2 ASN A 3 -0.668 5.123 -4.790 1.00 0.00 N ATOM 0 H ASN A 3 -1.924 1.195 -1.562 1.00 0.00 H new ATOM 0 HA ASN A 3 -0.670 2.531 -3.227 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -2.490 3.354 -4.582 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -3.314 4.037 -3.194 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -0.119 5.955 -5.008 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -0.510 4.258 -5.307 1.00 0.00 H new ATOM 43 N GLY A 4 -2.124 4.263 -0.785 1.00 0.00 N ATOM 44 CA GLY A 4 -1.877 5.054 0.409 1.00 0.00 C ATOM 45 C GLY A 4 -1.784 4.161 1.648 1.00 0.00 C ATOM 46 O GLY A 4 -1.313 4.598 2.697 1.00 0.00 O ATOM 0 H GLY A 4 -3.107 4.172 -1.040 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.951 5.617 0.292 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.678 5.782 0.540 1.00 0.00 H new ATOM 50 N ASP A 5 -2.239 2.928 1.486 1.00 0.00 N ATOM 51 CA ASP A 5 -2.215 1.971 2.579 1.00 0.00 C ATOM 52 C ASP A 5 -2.393 0.559 2.019 1.00 0.00 C ATOM 53 O ASP A 5 -2.905 -0.324 2.704 1.00 0.00 O ATOM 54 CB ASP A 5 -3.351 2.234 3.569 1.00 0.00 C ATOM 55 CG ASP A 5 -4.416 3.220 3.082 1.00 0.00 C ATOM 56 OD1 ASP A 5 -4.653 3.240 1.856 1.00 0.00 O ATOM 57 OD2 ASP A 5 -4.971 3.929 3.950 1.00 0.00 O ATOM 0 H ASP A 5 -2.627 2.569 0.614 1.00 0.00 H new ATOM 0 HA ASP A 5 -1.259 2.072 3.093 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -3.835 1.286 3.804 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -2.924 2.613 4.497 1.00 0.00 H new ATOM 61 N GLY A 6 -1.960 0.390 0.778 1.00 0.00 N ATOM 62 CA GLY A 6 -2.065 -0.900 0.117 1.00 0.00 C ATOM 63 C GLY A 6 -1.216 -0.936 -1.155 1.00 0.00 C ATOM 64 O GLY A 6 -0.004 -0.731 -1.103 1.00 0.00 O ATOM 0 H GLY A 6 -1.536 1.125 0.213 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -1.741 -1.688 0.797 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.107 -1.101 -0.131 1.00 0.00 H new ATOM 68 N GLU A 7 -1.887 -1.198 -2.267 1.00 0.00 N ATOM 69 CA GLU A 7 -1.209 -1.263 -3.551 1.00 0.00 C ATOM 70 C GLU A 7 0.288 -1.003 -3.375 1.00 0.00 C ATOM 71 O GLU A 7 1.097 -1.423 -4.202 1.00 0.00 O ATOM 72 CB GLU A 7 -1.823 -0.277 -4.546 1.00 0.00 C ATOM 73 CG GLU A 7 -3.208 -0.746 -4.999 1.00 0.00 C ATOM 74 CD GLU A 7 -3.413 -2.230 -4.688 1.00 0.00 C ATOM 75 OE1 GLU A 7 -3.567 -2.542 -3.487 1.00 0.00 O ATOM 76 OE2 GLU A 7 -3.411 -3.019 -5.658 1.00 0.00 O ATOM 0 H GLU A 7 -2.892 -1.368 -2.306 1.00 0.00 H new ATOM 0 HA GLU A 7 -1.338 -2.266 -3.957 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -1.901 0.708 -4.086 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -1.169 -0.174 -5.412 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -3.977 -0.156 -4.500 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -3.321 -0.576 -6.070 1.00 0.00 H new ATOM 81 N VAL A 8 0.613 -0.312 -2.293 1.00 0.00 N ATOM 82 CA VAL A 8 1.999 0.009 -1.997 1.00 0.00 C ATOM 83 C VAL A 8 2.116 0.449 -0.536 1.00 0.00 C ATOM 84 O VAL A 8 2.662 -0.278 0.293 1.00 0.00 O ATOM 85 CB VAL A 8 2.513 1.062 -2.982 1.00 0.00 C ATOM 86 CG1 VAL A 8 1.362 1.904 -3.534 1.00 0.00 C ATOM 87 CG2 VAL A 8 3.577 1.948 -2.330 1.00 0.00 C ATOM 0 HA VAL A 8 2.630 -0.871 -2.122 1.00 0.00 H new ATOM 0 HB VAL A 8 2.977 0.540 -3.819 1.00 0.00 H new ATOM 0 HG11 VAL A 8 1.754 2.644 -4.231 1.00 0.00 H new ATOM 0 HG12 VAL A 8 0.654 1.257 -4.052 1.00 0.00 H new ATOM 0 HG13 VAL A 8 0.856 2.412 -2.713 1.00 0.00 H new ATOM 0 HG21 VAL A 8 3.926 2.688 -3.051 1.00 0.00 H new ATOM 0 HG22 VAL A 8 3.148 2.457 -1.467 1.00 0.00 H new ATOM 0 HG23 VAL A 8 4.416 1.332 -2.008 1.00 0.00 H new ATOM 97 N SER A 9 1.594 1.636 -0.265 1.00 0.00 N ATOM 98 CA SER A 9 1.633 2.181 1.081 1.00 0.00 C ATOM 99 C SER A 9 1.681 1.045 2.104 1.00 0.00 C ATOM 100 O SER A 9 2.690 0.856 2.782 1.00 0.00 O ATOM 101 CB SER A 9 0.427 3.083 1.346 1.00 0.00 C ATOM 102 OG SER A 9 0.660 4.424 0.926 1.00 0.00 O ATOM 0 H SER A 9 1.142 2.236 -0.955 1.00 0.00 H new ATOM 0 HA SER A 9 2.534 2.787 1.178 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.444 2.686 0.824 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.193 3.072 2.411 1.00 0.00 H new ATOM 0 HG SER A 9 0.708 4.457 -0.052 1.00 0.00 H new ATOM 107 N PHE A 10 0.578 0.316 2.184 1.00 0.00 N ATOM 108 CA PHE A 10 0.481 -0.797 3.113 1.00 0.00 C ATOM 109 C PHE A 10 0.201 -2.107 2.373 1.00 0.00 C ATOM 110 O PHE A 10 1.127 -2.781 1.924 1.00 0.00 O ATOM 111 CB PHE A 10 -0.689 -0.495 4.052 1.00 0.00 C ATOM 112 CG PHE A 10 -1.561 -1.712 4.370 1.00 0.00 C ATOM 113 CD1 PHE A 10 -0.997 -2.945 4.469 1.00 0.00 C ATOM 114 CD2 PHE A 10 -2.900 -1.559 4.555 1.00 0.00 C ATOM 115 CE1 PHE A 10 -1.807 -4.075 4.763 1.00 0.00 C ATOM 116 CE2 PHE A 10 -3.708 -2.688 4.850 1.00 0.00 C ATOM 117 CZ PHE A 10 -3.145 -3.922 4.948 1.00 0.00 C ATOM 0 H PHE A 10 -0.257 0.474 1.620 1.00 0.00 H new ATOM 0 HA PHE A 10 1.419 -0.911 3.656 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -0.298 -0.087 4.984 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -1.312 0.278 3.603 1.00 0.00 H new ATOM 0 HD1 PHE A 10 0.066 -3.066 4.324 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -3.348 -0.579 4.477 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -1.360 -5.055 4.839 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -4.771 -2.567 4.997 1.00 0.00 H new ATOM 0 HZ PHE A 10 -3.761 -4.780 5.173 1.00 0.00 H new ATOM 126 N GLU A 11 -1.080 -2.427 2.269 1.00 0.00 N ATOM 127 CA GLU A 11 -1.494 -3.644 1.590 1.00 0.00 C ATOM 128 C GLU A 11 -0.396 -4.120 0.637 1.00 0.00 C ATOM 129 O GLU A 11 -0.273 -5.315 0.373 1.00 0.00 O ATOM 130 CB GLU A 11 -2.814 -3.436 0.846 1.00 0.00 C ATOM 131 CG GLU A 11 -2.595 -3.440 -0.668 1.00 0.00 C ATOM 132 CD GLU A 11 -2.873 -4.824 -1.259 1.00 0.00 C ATOM 133 OE1 GLU A 11 -3.122 -5.746 -0.451 1.00 0.00 O ATOM 134 OE2 GLU A 11 -2.831 -4.929 -2.503 1.00 0.00 O ATOM 0 H GLU A 11 -1.845 -1.866 2.643 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.657 -4.417 2.341 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -3.517 -4.223 1.118 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -3.262 -2.490 1.150 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -3.248 -2.703 -1.135 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.570 -3.144 -0.891 1.00 0.00 H new ATOM 139 N GLU A 12 0.374 -3.160 0.146 1.00 0.00 N ATOM 140 CA GLU A 12 1.458 -3.466 -0.772 1.00 0.00 C ATOM 141 C GLU A 12 2.768 -2.856 -0.269 1.00 0.00 C ATOM 142 O GLU A 12 3.730 -2.732 -1.026 1.00 0.00 O ATOM 143 CB GLU A 12 1.133 -2.977 -2.185 1.00 0.00 C ATOM 144 CG GLU A 12 1.139 -4.139 -3.182 1.00 0.00 C ATOM 145 CD GLU A 12 2.205 -5.172 -2.813 1.00 0.00 C ATOM 146 OE1 GLU A 12 3.393 -4.783 -2.802 1.00 0.00 O ATOM 147 OE2 GLU A 12 1.808 -6.329 -2.551 1.00 0.00 O ATOM 0 H GLU A 12 0.269 -2.170 0.367 1.00 0.00 H new ATOM 0 HA GLU A 12 1.577 -4.549 -0.815 1.00 0.00 H new ATOM 0 HB2 GLU A 12 0.156 -2.493 -2.191 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.862 -2.227 -2.491 1.00 0.00 H new ATOM 0 HG2 GLU A 12 0.158 -4.614 -3.199 1.00 0.00 H new ATOM 0 HG3 GLU A 12 1.327 -3.760 -4.187 1.00 0.00 H new TER 152 GLU A 12