USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 206 hydrogens (14 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 10 HYP H : A 10 HYP N : A 9 CYS C :(H bumps) USER MOD NoAdj-H: A 11 HYP H : A 11 HYP N : A 10 HYP C :(H bumps) USER MOD Set 1.1: A 3 SER OG : rot 177:sc= -0.65 USER MOD Set 1.2: A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 1 SER N :NH3+ 151:sc= 0.0142 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.00326 USER MOD Single : A 10 HYP OD1 : rot 180:sc= -0.1 USER MOD Single : A 11 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 MET CE :methyl -168:sc= -0.0989 (180deg=-0.432) USER MOD Single : A 20 SER OG : rot -150:sc= -3.07! USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 165:sc= 0.451 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -12.474 3.398 19.219 1.00 0.00 N ATOM 2 CA SER A 1 -11.966 3.122 17.845 1.00 0.00 C ATOM 3 C SER A 1 -11.101 1.857 17.865 1.00 0.00 C ATOM 4 O SER A 1 -10.327 1.647 18.780 1.00 0.00 O ATOM 5 CB SER A 1 -11.115 4.299 17.341 1.00 0.00 C ATOM 6 OG SER A 1 -12.028 5.384 17.268 1.00 0.00 O ATOM 0 H1 SER A 1 -12.618 4.421 19.337 1.00 0.00 H new ATOM 0 H2 SER A 1 -13.378 2.903 19.361 1.00 0.00 H new ATOM 0 H3 SER A 1 -11.782 3.063 19.919 1.00 0.00 H new ATOM 0 HA SER A 1 -12.818 2.985 17.179 1.00 0.00 H new ATOM 0 HB2 SER A 1 -10.292 4.516 18.022 1.00 0.00 H new ATOM 0 HB3 SER A 1 -10.674 4.083 16.368 1.00 0.00 H new ATOM 0 HG SER A 1 -11.560 6.185 16.952 1.00 0.00 H new ATOM 14 N CYS A 2 -11.266 1.052 16.845 1.00 0.00 N ATOM 15 CA CYS A 2 -10.492 -0.224 16.721 1.00 0.00 C ATOM 16 C CYS A 2 -10.502 -0.690 15.262 1.00 0.00 C ATOM 17 O CYS A 2 -11.323 -0.266 14.473 1.00 0.00 O ATOM 18 CB CYS A 2 -11.140 -1.295 17.603 1.00 0.00 C ATOM 19 SG CYS A 2 -12.820 -1.819 17.175 1.00 0.00 S ATOM 0 H CYS A 2 -11.916 1.228 16.079 1.00 0.00 H new ATOM 0 HA CYS A 2 -9.463 -0.059 17.040 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -10.498 -2.176 17.590 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -11.153 -0.925 18.628 1.00 0.00 H new ATOM 24 N SER A 3 -9.575 -1.561 14.957 1.00 0.00 N ATOM 25 CA SER A 3 -9.444 -2.112 13.584 1.00 0.00 C ATOM 26 C SER A 3 -10.281 -3.390 13.411 1.00 0.00 C ATOM 27 O SER A 3 -9.969 -4.427 13.957 1.00 0.00 O ATOM 28 CB SER A 3 -7.947 -2.361 13.374 1.00 0.00 C ATOM 29 OG SER A 3 -7.530 -1.247 12.596 1.00 0.00 O ATOM 0 H SER A 3 -8.889 -1.919 15.622 1.00 0.00 H new ATOM 0 HA SER A 3 -9.827 -1.420 12.834 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.412 -2.411 14.322 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.766 -3.303 12.856 1.00 0.00 H new ATOM 0 HG SER A 3 -6.562 -1.294 12.450 1.00 0.00 H new ATOM 35 N GLY A 4 -11.339 -3.284 12.649 1.00 0.00 N ATOM 36 CA GLY A 4 -12.217 -4.458 12.412 1.00 0.00 C ATOM 37 C GLY A 4 -11.565 -5.399 11.384 1.00 0.00 C ATOM 38 O GLY A 4 -10.434 -5.202 10.983 1.00 0.00 O ATOM 0 H GLY A 4 -11.630 -2.427 12.180 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -12.388 -4.990 13.348 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -13.191 -4.128 12.050 1.00 0.00 H new ATOM 42 N ARG A 5 -12.301 -6.402 10.983 1.00 0.00 N ATOM 43 CA ARG A 5 -11.794 -7.400 9.989 1.00 0.00 C ATOM 44 C ARG A 5 -10.992 -6.840 8.802 1.00 0.00 C ATOM 45 O ARG A 5 -11.436 -5.957 8.095 1.00 0.00 O ATOM 46 CB ARG A 5 -13.004 -8.207 9.454 1.00 0.00 C ATOM 47 CG ARG A 5 -13.337 -9.343 10.453 1.00 0.00 C ATOM 48 CD ARG A 5 -14.608 -10.087 10.013 1.00 0.00 C ATOM 49 NE ARG A 5 -15.120 -10.860 11.191 1.00 0.00 N ATOM 50 CZ ARG A 5 -16.093 -11.733 11.075 1.00 0.00 C ATOM 51 NH1 ARG A 5 -16.650 -11.956 9.914 1.00 0.00 N ATOM 52 NH2 ARG A 5 -16.483 -12.368 12.147 1.00 0.00 N ATOM 0 H ARG A 5 -13.252 -6.577 11.308 1.00 0.00 H new ATOM 0 HA ARG A 5 -11.075 -8.013 10.533 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -13.866 -7.552 9.328 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -12.774 -8.624 8.473 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -12.502 -10.041 10.512 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -13.478 -8.929 11.451 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -15.361 -9.381 9.663 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -14.389 -10.758 9.182 1.00 0.00 H new ATOM 0 HE ARG A 5 -14.701 -10.703 12.108 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -16.329 -11.450 9.089 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -17.406 -12.636 9.833 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -16.034 -12.180 13.043 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -17.237 -13.052 12.088 1.00 0.00 H new ATOM 66 N ASP A 6 -9.818 -7.415 8.677 1.00 0.00 N ATOM 67 CA ASP A 6 -8.797 -7.105 7.616 1.00 0.00 C ATOM 68 C ASP A 6 -7.832 -5.947 7.905 1.00 0.00 C ATOM 69 O ASP A 6 -6.955 -5.688 7.103 1.00 0.00 O ATOM 70 CB ASP A 6 -9.516 -6.809 6.273 1.00 0.00 C ATOM 71 CG ASP A 6 -8.659 -7.330 5.105 1.00 0.00 C ATOM 72 OD1 ASP A 6 -8.807 -8.503 4.806 1.00 0.00 O ATOM 73 OD2 ASP A 6 -7.906 -6.526 4.579 1.00 0.00 O ATOM 0 H ASP A 6 -9.504 -8.143 9.319 1.00 0.00 H new ATOM 0 HA ASP A 6 -8.176 -8.000 7.582 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -10.496 -7.286 6.260 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -9.682 -5.737 6.166 1.00 0.00 H new ATOM 78 N SER A 7 -7.987 -5.278 9.017 1.00 0.00 N ATOM 79 CA SER A 7 -7.056 -4.134 9.325 1.00 0.00 C ATOM 80 C SER A 7 -5.686 -4.581 9.880 1.00 0.00 C ATOM 81 O SER A 7 -5.550 -5.679 10.377 1.00 0.00 O ATOM 82 CB SER A 7 -7.718 -3.219 10.352 1.00 0.00 C ATOM 83 OG SER A 7 -8.300 -2.157 9.612 1.00 0.00 O ATOM 0 H SER A 7 -8.703 -5.464 9.719 1.00 0.00 H new ATOM 0 HA SER A 7 -6.869 -3.622 8.381 1.00 0.00 H new ATOM 0 HB2 SER A 7 -8.475 -3.757 10.923 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.987 -2.842 11.067 1.00 0.00 H new ATOM 0 HG SER A 7 -8.744 -1.535 10.226 1.00 0.00 H new ATOM 89 N ARG A 8 -4.718 -3.696 9.773 1.00 0.00 N ATOM 90 CA ARG A 8 -3.326 -3.967 10.263 1.00 0.00 C ATOM 91 C ARG A 8 -3.352 -4.205 11.777 1.00 0.00 C ATOM 92 O ARG A 8 -3.924 -3.423 12.511 1.00 0.00 O ATOM 93 CB ARG A 8 -2.434 -2.756 9.934 1.00 0.00 C ATOM 94 CG ARG A 8 -2.304 -2.596 8.402 1.00 0.00 C ATOM 95 CD ARG A 8 -1.143 -3.462 7.872 1.00 0.00 C ATOM 96 NE ARG A 8 -0.874 -3.041 6.463 1.00 0.00 N ATOM 97 CZ ARG A 8 -1.479 -3.584 5.434 1.00 0.00 C ATOM 98 NH1 ARG A 8 -2.354 -4.547 5.578 1.00 0.00 N ATOM 99 NH2 ARG A 8 -1.174 -3.122 4.253 1.00 0.00 N ATOM 0 H ARG A 8 -4.840 -2.774 9.355 1.00 0.00 H new ATOM 0 HA ARG A 8 -2.926 -4.855 9.774 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -2.860 -1.851 10.368 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -1.448 -2.889 10.379 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.236 -2.889 7.918 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.130 -1.549 8.152 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -0.254 -3.329 8.488 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -1.404 -4.519 7.913 1.00 0.00 H new ATOM 0 HE ARG A 8 -0.192 -2.301 6.295 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -2.581 -4.894 6.510 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -2.809 -4.950 4.759 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -0.491 -2.370 4.160 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -1.618 -3.513 3.422 1.00 0.00 H new ATOM 113 N CYS A 9 -2.733 -5.282 12.191 1.00 0.00 N ATOM 114 CA CYS A 9 -2.688 -5.648 13.636 1.00 0.00 C ATOM 115 C CYS A 9 -1.545 -6.638 13.941 1.00 0.00 C ATOM 116 O CYS A 9 -0.837 -7.032 13.033 1.00 0.00 O ATOM 117 CB CYS A 9 -3.998 -6.281 13.919 1.00 0.00 C ATOM 118 SG CYS A 9 -4.670 -7.201 12.513 1.00 0.00 S ATOM 0 H CYS A 9 -2.248 -5.934 11.575 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.503 -4.770 14.255 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.891 -6.956 14.768 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.710 -5.510 14.213 1.00 0.00 H new HETATM 123 N HYP A 10 -1.376 -7.014 15.196 1.00 0.00 N HETATM 124 CA HYP A 10 -2.061 -6.493 16.430 1.00 0.00 C HETATM 125 C HYP A 10 -1.145 -5.450 17.131 1.00 0.00 C HETATM 126 O HYP A 10 -0.105 -5.138 16.582 1.00 0.00 O HETATM 127 CB HYP A 10 -2.280 -7.727 17.266 1.00 0.00 C HETATM 128 CG HYP A 10 -1.211 -8.761 16.756 1.00 0.00 C HETATM 129 CD HYP A 10 -0.467 -8.127 15.558 1.00 0.00 C HETATM 130 OD1 HYP A 10 -1.978 -9.827 16.207 1.00 0.00 O HETATM 0 HD23 HYP A 10 -0.336 -8.832 14.737 1.00 0.00 H new HETATM 0 HD22 HYP A 10 0.526 -7.772 15.834 1.00 0.00 H new HETATM 0 HG HYP A 10 -0.518 -9.061 17.542 1.00 0.00 H new HETATM 0 HD1 HYP A 10 -1.376 -10.519 15.862 1.00 0.00 H new HETATM 0 HB3 HYP A 10 -2.147 -7.513 18.327 1.00 0.00 H new HETATM 0 HB2 HYP A 10 -3.292 -8.113 17.142 1.00 0.00 H new HETATM 0 HA HYP A 10 -3.001 -5.976 16.236 1.00 0.00 H new HETATM 138 N HYP A 11 -1.508 -4.924 18.292 1.00 0.00 N HETATM 139 CA HYP A 11 -2.775 -5.138 19.070 1.00 0.00 C HETATM 140 C HYP A 11 -3.736 -3.994 18.706 1.00 0.00 C HETATM 141 O HYP A 11 -4.290 -3.327 19.559 1.00 0.00 O HETATM 142 CB HYP A 11 -2.328 -5.110 20.531 1.00 0.00 C HETATM 143 CG HYP A 11 -0.989 -4.310 20.515 1.00 0.00 C HETATM 144 CD HYP A 11 -0.619 -4.004 19.046 1.00 0.00 C HETATM 145 OD1 HYP A 11 0.001 -5.228 20.960 1.00 0.00 O HETATM 0 HD23 HYP A 11 0.434 -4.200 18.843 1.00 0.00 H new HETATM 0 HD22 HYP A 11 -0.804 -2.961 18.790 1.00 0.00 H new HETATM 0 HG HYP A 11 -1.062 -3.399 21.110 1.00 0.00 H new HETATM 0 HD1 HYP A 11 0.875 -4.786 20.972 1.00 0.00 H new HETATM 0 HB3 HYP A 11 -3.072 -4.626 21.164 1.00 0.00 H new HETATM 0 HB2 HYP A 11 -2.184 -6.117 20.921 1.00 0.00 H new HETATM 0 HA HYP A 11 -3.301 -6.070 18.863 1.00 0.00 H new ATOM 153 N VAL A 12 -3.895 -3.819 17.425 1.00 0.00 N ATOM 154 CA VAL A 12 -4.785 -2.743 16.891 1.00 0.00 C ATOM 155 C VAL A 12 -6.233 -3.173 16.673 1.00 0.00 C ATOM 156 O VAL A 12 -7.147 -2.383 16.825 1.00 0.00 O ATOM 157 CB VAL A 12 -4.236 -2.236 15.540 1.00 0.00 C ATOM 158 CG1 VAL A 12 -4.890 -0.877 15.169 1.00 0.00 C ATOM 159 CG2 VAL A 12 -2.704 -2.045 15.614 1.00 0.00 C ATOM 0 H VAL A 12 -3.439 -4.385 16.710 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.787 -1.965 17.655 1.00 0.00 H new ATOM 0 HB VAL A 12 -4.474 -2.980 14.780 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -4.494 -0.531 14.214 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.970 -1.002 15.090 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -4.666 -0.142 15.942 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.335 -1.687 14.653 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -2.465 -1.316 16.388 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.230 -2.997 15.853 1.00 0.00 H new ATOM 169 N CYS A 13 -6.409 -4.416 16.314 1.00 0.00 N ATOM 170 CA CYS A 13 -7.790 -4.907 16.072 1.00 0.00 C ATOM 171 C CYS A 13 -8.785 -4.818 17.222 1.00 0.00 C ATOM 172 O CYS A 13 -8.451 -4.655 18.380 1.00 0.00 O ATOM 173 CB CYS A 13 -7.720 -6.344 15.609 1.00 0.00 C ATOM 174 SG CYS A 13 -6.805 -6.627 14.080 1.00 0.00 S ATOM 0 H CYS A 13 -5.666 -5.102 16.180 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.185 -4.220 15.324 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -7.264 -6.940 16.400 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.737 -6.714 15.477 1.00 0.00 H new ATOM 179 N CYS A 14 -10.007 -4.944 16.785 1.00 0.00 N ATOM 180 CA CYS A 14 -11.202 -4.899 17.659 1.00 0.00 C ATOM 181 C CYS A 14 -11.291 -6.129 18.568 1.00 0.00 C ATOM 182 O CYS A 14 -10.548 -7.080 18.413 1.00 0.00 O ATOM 183 CB CYS A 14 -12.415 -4.780 16.725 1.00 0.00 C ATOM 184 SG CYS A 14 -12.545 -3.247 15.773 1.00 0.00 S ATOM 0 H CYS A 14 -10.231 -5.084 15.800 1.00 0.00 H new ATOM 0 HA CYS A 14 -11.156 -4.049 18.340 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -12.392 -5.616 16.026 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -13.320 -4.889 17.323 1.00 0.00 H new ATOM 189 N MET A 15 -12.212 -6.053 19.494 1.00 0.00 N ATOM 190 CA MET A 15 -12.435 -7.160 20.463 1.00 0.00 C ATOM 191 C MET A 15 -13.010 -8.371 19.716 1.00 0.00 C ATOM 192 O MET A 15 -14.163 -8.370 19.327 1.00 0.00 O ATOM 193 CB MET A 15 -13.409 -6.655 21.556 1.00 0.00 C ATOM 194 CG MET A 15 -13.289 -7.528 22.819 1.00 0.00 C ATOM 195 SD MET A 15 -14.410 -7.151 24.192 1.00 0.00 S ATOM 196 CE MET A 15 -13.393 -5.910 25.033 1.00 0.00 C ATOM 0 H MET A 15 -12.830 -5.251 19.619 1.00 0.00 H new ATOM 0 HA MET A 15 -11.502 -7.467 20.935 1.00 0.00 H new ATOM 0 HB2 MET A 15 -13.186 -5.616 21.800 1.00 0.00 H new ATOM 0 HB3 MET A 15 -14.433 -6.682 21.182 1.00 0.00 H new ATOM 0 HG2 MET A 15 -13.447 -8.567 22.529 1.00 0.00 H new ATOM 0 HG3 MET A 15 -12.266 -7.452 23.187 1.00 0.00 H new ATOM 0 HE1 MET A 15 -13.917 -5.549 25.918 1.00 0.00 H new ATOM 0 HE2 MET A 15 -12.445 -6.357 25.330 1.00 0.00 H new ATOM 0 HE3 MET A 15 -13.205 -5.075 24.358 1.00 0.00 H new ATOM 206 N GLY A 16 -12.175 -9.362 19.539 1.00 0.00 N ATOM 207 CA GLY A 16 -12.591 -10.605 18.826 1.00 0.00 C ATOM 208 C GLY A 16 -11.678 -10.825 17.617 1.00 0.00 C ATOM 209 O GLY A 16 -11.669 -11.902 17.062 1.00 0.00 O ATOM 0 H GLY A 16 -11.208 -9.362 19.864 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -12.534 -11.460 19.499 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -13.629 -10.522 18.502 1.00 0.00 H new ATOM 213 N LEU A 17 -10.951 -9.794 17.258 1.00 0.00 N ATOM 214 CA LEU A 17 -10.004 -9.821 16.108 1.00 0.00 C ATOM 215 C LEU A 17 -8.542 -9.723 16.592 1.00 0.00 C ATOM 216 O LEU A 17 -8.252 -9.069 17.574 1.00 0.00 O ATOM 217 CB LEU A 17 -10.319 -8.634 15.207 1.00 0.00 C ATOM 218 CG LEU A 17 -11.583 -8.862 14.354 1.00 0.00 C ATOM 219 CD1 LEU A 17 -12.076 -7.496 13.844 1.00 0.00 C ATOM 220 CD2 LEU A 17 -11.254 -9.740 13.141 1.00 0.00 C ATOM 0 H LEU A 17 -10.981 -8.896 17.741 1.00 0.00 H new ATOM 0 HA LEU A 17 -10.119 -10.761 15.569 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -10.453 -7.742 15.819 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -9.470 -8.445 14.550 1.00 0.00 H new ATOM 0 HG LEU A 17 -12.343 -9.355 14.960 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -12.971 -7.635 13.237 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -12.310 -6.853 14.693 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -11.297 -7.030 13.240 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -12.155 -9.893 12.547 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -10.497 -9.248 12.531 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -10.876 -10.704 13.481 1.00 0.00 H new ATOM 232 N MET A 18 -7.678 -10.389 15.867 1.00 0.00 N ATOM 233 CA MET A 18 -6.209 -10.419 16.159 1.00 0.00 C ATOM 234 C MET A 18 -5.557 -10.133 14.796 1.00 0.00 C ATOM 235 O MET A 18 -5.930 -9.155 14.184 1.00 0.00 O ATOM 236 CB MET A 18 -5.825 -11.825 16.714 1.00 0.00 C ATOM 237 CG MET A 18 -6.345 -12.948 15.803 1.00 0.00 C ATOM 238 SD MET A 18 -5.603 -14.588 15.995 1.00 0.00 S ATOM 239 CE MET A 18 -4.230 -14.379 14.833 1.00 0.00 C ATOM 0 H MET A 18 -7.943 -10.937 15.049 1.00 0.00 H new ATOM 0 HA MET A 18 -5.887 -9.698 16.911 1.00 0.00 H new ATOM 0 HB2 MET A 18 -4.741 -11.899 16.803 1.00 0.00 H new ATOM 0 HB3 MET A 18 -6.236 -11.947 17.716 1.00 0.00 H new ATOM 0 HG2 MET A 18 -7.419 -13.043 15.965 1.00 0.00 H new ATOM 0 HG3 MET A 18 -6.205 -12.634 14.769 1.00 0.00 H new ATOM 0 HE1 MET A 18 -3.767 -15.347 14.639 1.00 0.00 H new ATOM 0 HE2 MET A 18 -4.605 -13.962 13.898 1.00 0.00 H new ATOM 0 HE3 MET A 18 -3.490 -13.703 15.262 1.00 0.00 H new ATOM 249 N CYS A 19 -4.626 -10.933 14.331 1.00 0.00 N ATOM 250 CA CYS A 19 -4.007 -10.640 13.001 1.00 0.00 C ATOM 251 C CYS A 19 -3.346 -11.799 12.265 1.00 0.00 C ATOM 252 O CYS A 19 -2.516 -12.513 12.795 1.00 0.00 O ATOM 253 CB CYS A 19 -2.972 -9.539 13.167 1.00 0.00 C ATOM 254 SG CYS A 19 -3.071 -8.264 11.894 1.00 0.00 S ATOM 0 H CYS A 19 -4.273 -11.763 14.807 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.855 -10.359 12.377 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.099 -9.076 14.145 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.976 -9.981 13.151 1.00 0.00 H new ATOM 259 N SER A 20 -3.780 -11.919 11.035 1.00 0.00 N ATOM 260 CA SER A 20 -3.284 -12.957 10.099 1.00 0.00 C ATOM 261 C SER A 20 -2.071 -12.312 9.413 1.00 0.00 C ATOM 262 O SER A 20 -2.052 -12.081 8.219 1.00 0.00 O ATOM 263 CB SER A 20 -4.395 -13.295 9.074 1.00 0.00 C ATOM 264 OG SER A 20 -5.116 -14.355 9.681 1.00 0.00 O ATOM 0 H SER A 20 -4.490 -11.308 10.631 1.00 0.00 H new ATOM 0 HA SER A 20 -3.013 -13.890 10.593 1.00 0.00 H new ATOM 0 HB2 SER A 20 -5.036 -12.435 8.883 1.00 0.00 H new ATOM 0 HB3 SER A 20 -3.974 -13.597 8.115 1.00 0.00 H new ATOM 0 HG SER A 20 -5.493 -14.934 8.986 1.00 0.00 H new ATOM 270 N ARG A 21 -1.090 -12.038 10.237 1.00 0.00 N ATOM 271 CA ARG A 21 0.200 -11.405 9.809 1.00 0.00 C ATOM 272 C ARG A 21 0.042 -9.937 9.381 1.00 0.00 C ATOM 273 O ARG A 21 0.998 -9.348 8.914 1.00 0.00 O ATOM 274 CB ARG A 21 0.820 -12.214 8.627 1.00 0.00 C ATOM 275 CG ARG A 21 0.721 -13.726 8.920 1.00 0.00 C ATOM 276 CD ARG A 21 1.672 -14.507 7.992 1.00 0.00 C ATOM 277 NE ARG A 21 1.277 -14.255 6.568 1.00 0.00 N ATOM 278 CZ ARG A 21 0.253 -14.856 6.013 1.00 0.00 C ATOM 279 NH1 ARG A 21 -0.473 -15.707 6.691 1.00 0.00 N ATOM 280 NH2 ARG A 21 -0.017 -14.578 4.767 1.00 0.00 N ATOM 0 H ARG A 21 -1.133 -12.237 11.236 1.00 0.00 H new ATOM 0 HA ARG A 21 0.856 -11.422 10.679 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.297 -11.979 7.700 1.00 0.00 H new ATOM 0 HB3 ARG A 21 1.863 -11.929 8.486 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.976 -13.920 9.962 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.304 -14.067 8.774 1.00 0.00 H new ATOM 0 HD2 ARG A 21 2.703 -14.193 8.158 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.623 -15.573 8.214 1.00 0.00 H new ATOM 0 HE ARG A 21 1.822 -13.595 6.014 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -0.245 -15.910 7.664 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -1.267 -16.168 6.246 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.562 -13.911 4.256 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -0.807 -15.028 4.304 1.00 0.00 H new ATOM 294 N GLY A 22 -1.138 -9.382 9.549 1.00 0.00 N ATOM 295 CA GLY A 22 -1.334 -7.944 9.143 1.00 0.00 C ATOM 296 C GLY A 22 -2.751 -7.587 8.676 1.00 0.00 C ATOM 297 O GLY A 22 -2.950 -6.560 8.056 1.00 0.00 O ATOM 0 H GLY A 22 -1.958 -9.846 9.940 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.075 -7.306 9.988 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.634 -7.711 8.341 1.00 0.00 H new ATOM 301 N LYS A 23 -3.683 -8.449 8.987 1.00 0.00 N ATOM 302 CA LYS A 23 -5.115 -8.239 8.603 1.00 0.00 C ATOM 303 C LYS A 23 -5.932 -8.842 9.739 1.00 0.00 C ATOM 304 O LYS A 23 -5.665 -9.963 10.118 1.00 0.00 O ATOM 305 CB LYS A 23 -5.411 -8.974 7.292 1.00 0.00 C ATOM 306 CG LYS A 23 -4.861 -8.149 6.114 1.00 0.00 C ATOM 307 CD LYS A 23 -5.277 -8.816 4.784 1.00 0.00 C ATOM 308 CE LYS A 23 -5.089 -7.826 3.620 1.00 0.00 C ATOM 309 NZ LYS A 23 -3.673 -7.847 3.154 1.00 0.00 N ATOM 0 H LYS A 23 -3.509 -9.311 9.504 1.00 0.00 H new ATOM 0 HA LYS A 23 -5.350 -7.186 8.451 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -4.953 -9.963 7.304 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -6.485 -9.121 7.178 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.245 -7.130 6.158 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.775 -8.083 6.177 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.678 -9.710 4.613 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -6.318 -9.135 4.837 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -5.755 -8.089 2.798 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.360 -6.820 3.940 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -3.556 -7.176 2.368 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -3.046 -7.575 3.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -3.428 -8.805 2.830 1.00 0.00 H new ATOM 323 N CYS A 24 -6.889 -8.118 10.260 1.00 0.00 N ATOM 324 CA CYS A 24 -7.697 -8.683 11.376 1.00 0.00 C ATOM 325 C CYS A 24 -8.498 -9.905 10.947 1.00 0.00 C ATOM 326 O CYS A 24 -9.077 -9.966 9.880 1.00 0.00 O ATOM 327 CB CYS A 24 -8.653 -7.605 11.916 1.00 0.00 C ATOM 328 SG CYS A 24 -7.934 -6.055 12.508 1.00 0.00 S ATOM 0 H CYS A 24 -7.142 -7.175 9.965 1.00 0.00 H new ATOM 0 HA CYS A 24 -7.004 -9.001 12.155 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -9.364 -7.363 11.126 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -9.223 -8.044 12.735 1.00 0.00 H new ATOM 333 N VAL A 25 -8.477 -10.846 11.847 1.00 0.00 N ATOM 334 CA VAL A 25 -9.173 -12.139 11.677 1.00 0.00 C ATOM 335 C VAL A 25 -9.574 -12.578 13.079 1.00 0.00 C ATOM 336 O VAL A 25 -8.888 -12.287 14.036 1.00 0.00 O ATOM 337 CB VAL A 25 -8.217 -13.170 11.070 1.00 0.00 C ATOM 338 CG1 VAL A 25 -8.138 -12.992 9.536 1.00 0.00 C ATOM 339 CG2 VAL A 25 -6.801 -13.052 11.699 1.00 0.00 C ATOM 0 H VAL A 25 -7.980 -10.761 12.734 1.00 0.00 H new ATOM 0 HA VAL A 25 -10.034 -12.049 11.015 1.00 0.00 H new ATOM 0 HB VAL A 25 -8.606 -14.164 11.290 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -7.455 -13.732 9.119 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.129 -13.128 9.102 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -7.775 -11.991 9.304 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -6.141 -13.795 11.251 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -6.403 -12.054 11.514 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -6.865 -13.224 12.773 1.00 0.00 H new ATOM 349 N SER A 26 -10.680 -13.256 13.145 1.00 0.00 N ATOM 350 CA SER A 26 -11.197 -13.753 14.450 1.00 0.00 C ATOM 351 C SER A 26 -10.164 -14.581 15.224 1.00 0.00 C ATOM 352 O SER A 26 -9.448 -15.387 14.660 1.00 0.00 O ATOM 353 CB SER A 26 -12.437 -14.601 14.192 1.00 0.00 C ATOM 354 OG SER A 26 -12.783 -15.153 15.456 1.00 0.00 O ATOM 0 H SER A 26 -11.259 -13.492 12.339 1.00 0.00 H new ATOM 0 HA SER A 26 -11.433 -12.885 15.066 1.00 0.00 H new ATOM 0 HB2 SER A 26 -13.250 -13.997 13.791 1.00 0.00 H new ATOM 0 HB3 SER A 26 -12.233 -15.385 13.463 1.00 0.00 H new ATOM 0 HG SER A 26 -13.696 -15.507 15.420 1.00 0.00 H new ATOM 360 N ILE A 27 -10.142 -14.331 16.508 1.00 0.00 N ATOM 361 CA ILE A 27 -9.202 -15.052 17.418 1.00 0.00 C ATOM 362 C ILE A 27 -9.499 -16.558 17.373 1.00 0.00 C ATOM 363 O ILE A 27 -8.665 -17.373 17.720 1.00 0.00 O ATOM 364 CB ILE A 27 -9.346 -14.548 18.901 1.00 0.00 C ATOM 365 CG1 ILE A 27 -10.710 -13.937 19.294 1.00 0.00 C ATOM 366 CG2 ILE A 27 -8.285 -13.469 19.153 1.00 0.00 C ATOM 367 CD1 ILE A 27 -11.859 -14.863 18.943 1.00 0.00 C ATOM 0 H ILE A 27 -10.743 -13.649 16.970 1.00 0.00 H new ATOM 0 HA ILE A 27 -8.185 -14.854 17.079 1.00 0.00 H new ATOM 0 HB ILE A 27 -9.231 -15.447 19.507 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -10.722 -13.731 20.364 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -10.842 -12.983 18.784 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -8.370 -13.107 20.178 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -7.292 -13.892 18.999 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -8.438 -12.640 18.462 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -12.802 -14.400 19.234 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -11.862 -15.048 17.869 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -11.740 -15.808 19.474 1.00 0.00 H new ATOM 379 N TYR A 28 -10.696 -16.862 16.939 1.00 0.00 N ATOM 380 CA TYR A 28 -11.167 -18.271 16.817 1.00 0.00 C ATOM 381 C TYR A 28 -10.869 -18.686 15.378 1.00 0.00 C ATOM 382 O TYR A 28 -10.298 -19.728 15.127 1.00 0.00 O ATOM 383 CB TYR A 28 -12.681 -18.352 17.061 1.00 0.00 C ATOM 384 CG TYR A 28 -13.056 -17.889 18.476 1.00 0.00 C ATOM 385 CD1 TYR A 28 -12.352 -18.314 19.589 1.00 0.00 C ATOM 386 CD2 TYR A 28 -14.120 -17.023 18.649 1.00 0.00 C ATOM 387 CE1 TYR A 28 -12.707 -17.880 20.847 1.00 0.00 C ATOM 388 CE2 TYR A 28 -14.474 -16.591 19.908 1.00 0.00 C ATOM 389 CZ TYR A 28 -13.770 -17.017 21.015 1.00 0.00 C ATOM 390 OH TYR A 28 -14.125 -16.586 22.277 1.00 0.00 O ATOM 0 H TYR A 28 -11.387 -16.167 16.656 1.00 0.00 H new ATOM 0 HA TYR A 28 -10.674 -18.915 17.545 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -13.201 -17.736 16.327 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -13.019 -19.378 16.913 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -11.519 -18.991 19.470 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -14.678 -16.682 17.790 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -12.149 -18.218 21.708 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -15.307 -15.915 20.029 1.00 0.00 H new ATOM 0 HH TYR A 28 -14.894 -15.982 22.212 1.00 0.00 H new ATOM 400 N GLY A 29 -11.284 -17.821 14.487 1.00 0.00 N ATOM 401 CA GLY A 29 -11.096 -18.029 13.028 1.00 0.00 C ATOM 402 C GLY A 29 -12.458 -18.098 12.337 1.00 0.00 C ATOM 403 O GLY A 29 -12.621 -18.792 11.350 1.00 0.00 O ATOM 0 H GLY A 29 -11.761 -16.951 14.725 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -10.505 -17.215 12.608 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -10.541 -18.950 12.851 1.00 0.00 H new ATOM 407 N GLU A 30 -13.398 -17.371 12.889 1.00 0.00 N ATOM 408 CA GLU A 30 -14.780 -17.331 12.333 1.00 0.00 C ATOM 409 C GLU A 30 -15.431 -15.991 12.732 1.00 0.00 C ATOM 410 O GLU A 30 -15.904 -15.320 11.830 1.00 0.00 O ATOM 411 CB GLU A 30 -15.566 -18.531 12.911 1.00 0.00 C ATOM 412 CG GLU A 30 -15.875 -19.532 11.781 1.00 0.00 C ATOM 413 CD GLU A 30 -16.671 -20.716 12.355 1.00 0.00 C ATOM 414 OE1 GLU A 30 -16.021 -21.587 12.911 1.00 0.00 O ATOM 415 OE2 GLU A 30 -17.881 -20.682 12.204 1.00 0.00 O ATOM 416 OXT GLU A 30 -15.417 -15.712 13.921 1.00 0.00 O ATOM 0 H GLU A 30 -13.259 -16.793 13.718 1.00 0.00 H new ATOM 0 HA GLU A 30 -14.777 -17.402 11.245 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -14.984 -19.018 13.694 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -16.493 -18.186 13.370 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -16.447 -19.043 10.992 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -14.948 -19.886 11.330 1.00 0.00 H new TER 423 GLU A 30