USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 210 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 1 CYS H1 : A 1 CYS N : A 33 ASP C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 33 ASP C :(NH2R) USER MOD Set 1.1: A 4 SER OG : rot 86:sc= 1.62 USER MOD Set 1.2: A 21 LYS NZ :NH3+ 158:sc= 1.14 (180deg=-0.0329) USER MOD Single : A 1 CYS N :NH3+ 149:sc= 0.238 (180deg=0.0146) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 50:sc= 1.18 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot -70:sc= -0.341 USER MOD Single : A 26 THR OG1 : rot -57:sc= 0.664 USER MOD Single : A 27 ASN : amide:sc= -3.75! C(o=-3.7!,f=-9!) USER MOD Single : A 30 THR OG1 : rot 81:sc= 1.06 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.744 1.034 -6.249 1.00 0.00 N ATOM 2 CA CYS A 1 0.590 -0.408 -6.211 1.00 0.00 C ATOM 3 C CYS A 1 -0.871 -0.753 -6.443 1.00 0.00 C ATOM 4 O CYS A 1 -1.758 -0.195 -5.797 1.00 0.00 O ATOM 5 CB CYS A 1 1.053 -0.992 -4.870 1.00 0.00 C ATOM 6 SG CYS A 1 2.718 -0.465 -4.346 1.00 0.00 S ATOM 0 H3 CYS A 1 1.520 1.317 -5.618 1.00 0.00 H new ATOM 0 HA CYS A 1 1.213 -0.842 -6.993 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.337 -0.708 -4.099 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.035 -2.080 -4.937 1.00 0.00 H new ATOM 11 N GLY A 2 -1.113 -1.671 -7.362 1.00 0.00 N ATOM 12 CA GLY A 2 -2.470 -2.088 -7.677 1.00 0.00 C ATOM 13 C GLY A 2 -3.063 -2.959 -6.588 1.00 0.00 C ATOM 14 O GLY A 2 -3.494 -4.082 -6.842 1.00 0.00 O ATOM 0 H GLY A 2 -0.389 -2.142 -7.904 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -3.096 -1.207 -7.818 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -2.472 -2.635 -8.620 1.00 0.00 H new ATOM 18 N GLU A 3 -3.061 -2.444 -5.370 1.00 0.00 N ATOM 19 CA GLU A 3 -3.570 -3.168 -4.223 1.00 0.00 C ATOM 20 C GLU A 3 -4.445 -2.278 -3.359 1.00 0.00 C ATOM 21 O GLU A 3 -4.276 -1.061 -3.323 1.00 0.00 O ATOM 22 CB GLU A 3 -2.419 -3.680 -3.365 1.00 0.00 C ATOM 23 CG GLU A 3 -1.440 -4.572 -4.092 1.00 0.00 C ATOM 24 CD GLU A 3 -0.515 -5.277 -3.134 1.00 0.00 C ATOM 25 OE1 GLU A 3 -0.139 -4.672 -2.105 1.00 0.00 O ATOM 26 OE2 GLU A 3 -0.145 -6.431 -3.407 1.00 0.00 O ATOM 0 H GLU A 3 -2.706 -1.513 -5.151 1.00 0.00 H new ATOM 0 HA GLU A 3 -4.160 -4.003 -4.602 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -1.878 -2.825 -2.958 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -2.831 -4.229 -2.518 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -1.986 -5.309 -4.680 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -0.854 -3.976 -4.792 1.00 0.00 H new ATOM 33 N SER A 4 -5.348 -2.907 -2.635 1.00 0.00 N ATOM 34 CA SER A 4 -6.228 -2.207 -1.728 1.00 0.00 C ATOM 35 C SER A 4 -6.323 -3.019 -0.447 1.00 0.00 C ATOM 36 O SER A 4 -6.489 -4.237 -0.491 1.00 0.00 O ATOM 37 CB SER A 4 -7.615 -2.011 -2.353 1.00 0.00 C ATOM 38 OG SER A 4 -8.410 -1.123 -1.577 1.00 0.00 O ATOM 0 H SER A 4 -5.491 -3.917 -2.660 1.00 0.00 H new ATOM 0 HA SER A 4 -5.830 -1.215 -1.514 1.00 0.00 H new ATOM 0 HB2 SER A 4 -7.508 -1.618 -3.364 1.00 0.00 H new ATOM 0 HB3 SER A 4 -8.118 -2.974 -2.437 1.00 0.00 H new ATOM 0 HG SER A 4 -8.223 -0.199 -1.843 1.00 0.00 H new ATOM 44 N CYS A 5 -6.182 -2.355 0.687 1.00 0.00 N ATOM 45 CA CYS A 5 -6.225 -3.025 1.979 1.00 0.00 C ATOM 46 C CYS A 5 -7.624 -3.538 2.305 1.00 0.00 C ATOM 47 O CYS A 5 -8.406 -2.872 2.984 1.00 0.00 O ATOM 48 CB CYS A 5 -5.727 -2.078 3.070 1.00 0.00 C ATOM 49 SG CYS A 5 -6.524 -0.439 3.073 1.00 0.00 S ATOM 0 H CYS A 5 -6.036 -1.347 0.741 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.569 -3.894 1.932 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.887 -2.547 4.041 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.651 -1.944 2.954 1.00 0.00 H new ATOM 54 N PHE A 6 -7.930 -4.735 1.820 1.00 0.00 N ATOM 55 CA PHE A 6 -9.223 -5.355 2.071 1.00 0.00 C ATOM 56 C PHE A 6 -9.341 -5.702 3.546 1.00 0.00 C ATOM 57 O PHE A 6 -10.414 -5.614 4.136 1.00 0.00 O ATOM 58 CB PHE A 6 -9.403 -6.617 1.218 1.00 0.00 C ATOM 59 CG PHE A 6 -9.864 -6.350 -0.191 1.00 0.00 C ATOM 60 CD1 PHE A 6 -9.312 -5.326 -0.942 1.00 0.00 C ATOM 61 CD2 PHE A 6 -10.853 -7.134 -0.762 1.00 0.00 C ATOM 62 CE1 PHE A 6 -9.737 -5.087 -2.235 1.00 0.00 C ATOM 63 CE2 PHE A 6 -11.284 -6.900 -2.054 1.00 0.00 C ATOM 64 CZ PHE A 6 -10.725 -5.875 -2.792 1.00 0.00 C ATOM 0 H PHE A 6 -7.298 -5.296 1.249 1.00 0.00 H new ATOM 0 HA PHE A 6 -10.007 -4.648 1.798 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -8.456 -7.156 1.182 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -10.124 -7.272 1.706 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -8.539 -4.706 -0.512 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -11.293 -7.938 -0.190 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -9.297 -4.285 -2.809 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -12.057 -7.518 -2.486 1.00 0.00 H new ATOM 0 HZ PHE A 6 -11.060 -5.690 -3.802 1.00 0.00 H new ATOM 74 N LEU A 7 -8.215 -6.079 4.136 1.00 0.00 N ATOM 75 CA LEU A 7 -8.169 -6.429 5.546 1.00 0.00 C ATOM 76 C LEU A 7 -7.197 -5.522 6.296 1.00 0.00 C ATOM 77 O LEU A 7 -6.462 -5.963 7.177 1.00 0.00 O ATOM 78 CB LEU A 7 -7.798 -7.913 5.718 1.00 0.00 C ATOM 79 CG LEU A 7 -6.770 -8.472 4.719 1.00 0.00 C ATOM 80 CD1 LEU A 7 -5.359 -8.020 5.063 1.00 0.00 C ATOM 81 CD2 LEU A 7 -6.845 -9.990 4.677 1.00 0.00 C ATOM 0 H LEU A 7 -7.318 -6.150 3.656 1.00 0.00 H new ATOM 0 HA LEU A 7 -9.159 -6.278 5.976 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -7.409 -8.055 6.726 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -8.709 -8.506 5.641 1.00 0.00 H new ATOM 0 HG LEU A 7 -7.015 -8.079 3.732 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -4.658 -8.433 4.338 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -5.309 -6.931 5.037 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -5.097 -8.372 6.061 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -6.112 -10.371 3.966 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -6.633 -10.392 5.668 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -7.844 -10.296 4.367 1.00 0.00 H new ATOM 93 N GLY A 8 -7.207 -4.242 5.938 1.00 0.00 N ATOM 94 CA GLY A 8 -6.332 -3.275 6.583 1.00 0.00 C ATOM 95 C GLY A 8 -4.907 -3.310 6.053 1.00 0.00 C ATOM 96 O GLY A 8 -4.282 -2.270 5.863 1.00 0.00 O ATOM 0 H GLY A 8 -7.807 -3.854 5.210 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -6.741 -2.274 6.442 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.319 -3.466 7.656 1.00 0.00 H new ATOM 100 N THR A 9 -4.394 -4.505 5.814 1.00 0.00 N ATOM 101 CA THR A 9 -3.042 -4.675 5.308 1.00 0.00 C ATOM 102 C THR A 9 -3.050 -4.980 3.809 1.00 0.00 C ATOM 103 O THR A 9 -3.988 -5.599 3.301 1.00 0.00 O ATOM 104 CB THR A 9 -2.328 -5.812 6.066 1.00 0.00 C ATOM 105 OG1 THR A 9 -2.556 -5.662 7.474 1.00 0.00 O ATOM 106 CG2 THR A 9 -0.829 -5.805 5.795 1.00 0.00 C ATOM 0 H THR A 9 -4.898 -5.379 5.964 1.00 0.00 H new ATOM 0 HA THR A 9 -2.504 -3.741 5.468 1.00 0.00 H new ATOM 0 HB THR A 9 -2.734 -6.761 5.716 1.00 0.00 H new ATOM 0 HG1 THR A 9 -2.104 -6.385 7.957 1.00 0.00 H new ATOM 0 HG21 THR A 9 -0.356 -6.619 6.344 1.00 0.00 H new ATOM 0 HG22 THR A 9 -0.652 -5.937 4.728 1.00 0.00 H new ATOM 0 HG23 THR A 9 -0.405 -4.854 6.119 1.00 0.00 H new ATOM 114 N CYS A 10 -2.005 -4.545 3.112 1.00 0.00 N ATOM 115 CA CYS A 10 -1.880 -4.787 1.679 1.00 0.00 C ATOM 116 C CYS A 10 -1.251 -6.159 1.449 1.00 0.00 C ATOM 117 O CYS A 10 -1.349 -7.037 2.308 1.00 0.00 O ATOM 118 CB CYS A 10 -1.036 -3.685 1.034 1.00 0.00 C ATOM 119 SG CYS A 10 -1.597 -1.999 1.447 1.00 0.00 S ATOM 0 H CYS A 10 -1.230 -4.021 3.518 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.867 -4.773 1.217 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.001 -3.801 1.350 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.056 -3.810 -0.049 1.00 0.00 H new ATOM 124 N TYR A 11 -0.605 -6.352 0.308 1.00 0.00 N ATOM 125 CA TYR A 11 0.023 -7.635 0.015 1.00 0.00 C ATOM 126 C TYR A 11 1.482 -7.436 -0.381 1.00 0.00 C ATOM 127 O TYR A 11 2.378 -8.091 0.157 1.00 0.00 O ATOM 128 CB TYR A 11 -0.738 -8.371 -1.097 1.00 0.00 C ATOM 129 CG TYR A 11 -2.241 -8.407 -0.891 1.00 0.00 C ATOM 130 CD1 TYR A 11 -3.040 -7.328 -1.258 1.00 0.00 C ATOM 131 CD2 TYR A 11 -2.858 -9.518 -0.332 1.00 0.00 C ATOM 132 CE1 TYR A 11 -4.408 -7.356 -1.071 1.00 0.00 C ATOM 133 CE2 TYR A 11 -4.227 -9.554 -0.142 1.00 0.00 C ATOM 134 CZ TYR A 11 -4.997 -8.469 -0.513 1.00 0.00 C ATOM 135 OH TYR A 11 -6.360 -8.498 -0.321 1.00 0.00 O ATOM 0 H TYR A 11 -0.502 -5.648 -0.422 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.012 -8.246 0.917 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.523 -7.890 -2.051 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.365 -9.393 -1.164 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -2.582 -6.454 -1.697 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -2.259 -10.368 -0.041 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -5.013 -6.510 -1.361 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -4.692 -10.426 0.294 1.00 0.00 H new ATOM 0 HH TYR A 11 -6.616 -9.354 0.081 1.00 0.00 H new ATOM 145 N THR A 12 1.715 -6.524 -1.310 1.00 0.00 N ATOM 146 CA THR A 12 3.057 -6.223 -1.771 1.00 0.00 C ATOM 147 C THR A 12 3.831 -5.455 -0.702 1.00 0.00 C ATOM 148 O THR A 12 3.411 -4.383 -0.254 1.00 0.00 O ATOM 149 CB THR A 12 3.017 -5.412 -3.085 1.00 0.00 C ATOM 150 OG1 THR A 12 2.375 -6.182 -4.110 1.00 0.00 O ATOM 151 CG2 THR A 12 4.413 -5.024 -3.546 1.00 0.00 C ATOM 0 H THR A 12 0.984 -5.975 -1.762 1.00 0.00 H new ATOM 0 HA THR A 12 3.568 -7.167 -1.963 1.00 0.00 H new ATOM 0 HB THR A 12 2.455 -4.498 -2.895 1.00 0.00 H new ATOM 0 HG1 THR A 12 1.524 -6.530 -3.772 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.345 -4.455 -4.473 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.893 -4.414 -2.780 1.00 0.00 H new ATOM 0 HG23 THR A 12 5.004 -5.924 -3.716 1.00 0.00 H new ATOM 159 N LYS A 13 4.959 -6.020 -0.288 1.00 0.00 N ATOM 160 CA LYS A 13 5.794 -5.409 0.735 1.00 0.00 C ATOM 161 C LYS A 13 6.293 -4.049 0.281 1.00 0.00 C ATOM 162 O LYS A 13 6.846 -3.904 -0.807 1.00 0.00 O ATOM 163 CB LYS A 13 6.973 -6.327 1.076 1.00 0.00 C ATOM 164 CG LYS A 13 7.897 -5.776 2.152 1.00 0.00 C ATOM 165 CD LYS A 13 9.079 -6.702 2.400 1.00 0.00 C ATOM 166 CE LYS A 13 10.019 -6.140 3.455 1.00 0.00 C ATOM 167 NZ LYS A 13 11.194 -7.027 3.684 1.00 0.00 N ATOM 0 H LYS A 13 5.316 -6.905 -0.648 1.00 0.00 H new ATOM 0 HA LYS A 13 5.191 -5.267 1.632 1.00 0.00 H new ATOM 0 HB2 LYS A 13 6.586 -7.292 1.404 1.00 0.00 H new ATOM 0 HB3 LYS A 13 7.553 -6.507 0.171 1.00 0.00 H new ATOM 0 HG2 LYS A 13 8.260 -4.793 1.853 1.00 0.00 H new ATOM 0 HG3 LYS A 13 7.339 -5.641 3.078 1.00 0.00 H new ATOM 0 HD2 LYS A 13 8.716 -7.679 2.719 1.00 0.00 H new ATOM 0 HD3 LYS A 13 9.625 -6.853 1.469 1.00 0.00 H new ATOM 0 HE2 LYS A 13 10.364 -5.154 3.145 1.00 0.00 H new ATOM 0 HE3 LYS A 13 9.476 -6.008 4.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 11.809 -6.608 4.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 10.867 -7.961 4.005 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 11.727 -7.133 2.797 1.00 0.00 H new ATOM 181 N GLY A 14 6.075 -3.054 1.123 1.00 0.00 N ATOM 182 CA GLY A 14 6.480 -1.709 0.800 1.00 0.00 C ATOM 183 C GLY A 14 5.287 -0.853 0.457 1.00 0.00 C ATOM 184 O GLY A 14 5.295 0.357 0.681 1.00 0.00 O ATOM 0 H GLY A 14 5.621 -3.157 2.031 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.014 -1.273 1.645 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.173 -1.726 -0.041 1.00 0.00 H new ATOM 188 N CYS A 15 4.250 -1.489 -0.077 1.00 0.00 N ATOM 189 CA CYS A 15 3.034 -0.780 -0.444 1.00 0.00 C ATOM 190 C CYS A 15 2.154 -0.575 0.785 1.00 0.00 C ATOM 191 O CYS A 15 1.753 -1.534 1.442 1.00 0.00 O ATOM 192 CB CYS A 15 2.275 -1.542 -1.536 1.00 0.00 C ATOM 193 SG CYS A 15 3.278 -1.892 -3.017 1.00 0.00 S ATOM 0 H CYS A 15 4.229 -2.491 -0.264 1.00 0.00 H new ATOM 0 HA CYS A 15 3.306 0.198 -0.841 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.911 -2.483 -1.124 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.400 -0.963 -1.829 1.00 0.00 H new ATOM 198 N SER A 16 1.868 0.679 1.097 1.00 0.00 N ATOM 199 CA SER A 16 1.049 1.013 2.248 1.00 0.00 C ATOM 200 C SER A 16 -0.278 1.607 1.795 1.00 0.00 C ATOM 201 O SER A 16 -0.309 2.482 0.932 1.00 0.00 O ATOM 202 CB SER A 16 1.798 1.998 3.144 1.00 0.00 C ATOM 203 OG SER A 16 3.097 1.515 3.443 1.00 0.00 O ATOM 0 H SER A 16 2.194 1.486 0.565 1.00 0.00 H new ATOM 0 HA SER A 16 0.843 0.106 2.816 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.870 2.966 2.648 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.241 2.153 4.068 1.00 0.00 H new ATOM 0 HG SER A 16 3.562 2.160 4.016 1.00 0.00 H new ATOM 209 N CYS A 17 -1.366 1.113 2.366 1.00 0.00 N ATOM 210 CA CYS A 17 -2.700 1.580 2.014 1.00 0.00 C ATOM 211 C CYS A 17 -2.888 3.036 2.423 1.00 0.00 C ATOM 212 O CYS A 17 -2.468 3.442 3.508 1.00 0.00 O ATOM 213 CB CYS A 17 -3.754 0.704 2.690 1.00 0.00 C ATOM 214 SG CYS A 17 -5.362 0.665 1.832 1.00 0.00 S ATOM 0 H CYS A 17 -1.351 0.384 3.080 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.817 1.510 0.933 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.370 -0.314 2.764 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.908 1.061 3.708 1.00 0.00 H new ATOM 219 N GLY A 18 -3.504 3.818 1.550 1.00 0.00 N ATOM 220 CA GLY A 18 -3.722 5.213 1.840 1.00 0.00 C ATOM 221 C GLY A 18 -4.822 5.823 0.988 1.00 0.00 C ATOM 222 O GLY A 18 -5.779 5.125 0.620 1.00 0.00 O ATOM 0 H GLY A 18 -3.856 3.507 0.645 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.979 5.325 2.893 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.795 5.763 1.678 1.00 0.00 H new ATOM 226 N GLU A 19 -4.677 7.124 0.697 1.00 0.00 N ATOM 227 CA GLU A 19 -5.645 7.900 -0.087 1.00 0.00 C ATOM 228 C GLU A 19 -6.204 7.130 -1.282 1.00 0.00 C ATOM 229 O GLU A 19 -5.499 6.356 -1.932 1.00 0.00 O ATOM 230 CB GLU A 19 -5.006 9.212 -0.556 1.00 0.00 C ATOM 231 CG GLU A 19 -5.977 10.169 -1.236 1.00 0.00 C ATOM 232 CD GLU A 19 -7.180 10.506 -0.369 1.00 0.00 C ATOM 233 OE1 GLU A 19 -8.006 9.598 -0.113 1.00 0.00 O ATOM 234 OE2 GLU A 19 -7.295 11.670 0.056 1.00 0.00 O ATOM 0 H GLU A 19 -3.874 7.672 1.004 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.488 8.110 0.571 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -4.560 9.714 0.303 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.195 8.982 -1.247 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -5.452 11.089 -1.494 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -6.322 9.726 -2.170 1.00 0.00 H new ATOM 241 N TRP A 20 -7.493 7.362 -1.537 1.00 0.00 N ATOM 242 CA TRP A 20 -8.234 6.725 -2.623 1.00 0.00 C ATOM 243 C TRP A 20 -8.366 5.226 -2.359 1.00 0.00 C ATOM 244 O TRP A 20 -8.674 4.441 -3.257 1.00 0.00 O ATOM 245 CB TRP A 20 -7.564 6.992 -3.978 1.00 0.00 C ATOM 246 CG TRP A 20 -8.484 6.821 -5.150 1.00 0.00 C ATOM 247 CD1 TRP A 20 -8.286 6.020 -6.236 1.00 0.00 C ATOM 248 CD2 TRP A 20 -9.742 7.476 -5.357 1.00 0.00 C ATOM 249 NE1 TRP A 20 -9.346 6.131 -7.104 1.00 0.00 N ATOM 250 CE2 TRP A 20 -10.252 7.019 -6.586 1.00 0.00 C ATOM 251 CE3 TRP A 20 -10.489 8.401 -4.620 1.00 0.00 C ATOM 252 CZ2 TRP A 20 -11.473 7.457 -7.095 1.00 0.00 C ATOM 253 CZ3 TRP A 20 -11.700 8.835 -5.128 1.00 0.00 C ATOM 254 CH2 TRP A 20 -12.182 8.362 -6.353 1.00 0.00 C ATOM 0 H TRP A 20 -8.058 8.008 -0.986 1.00 0.00 H new ATOM 0 HA TRP A 20 -9.234 7.158 -2.662 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -7.168 8.007 -3.984 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -6.715 6.318 -4.093 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -7.422 5.390 -6.391 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -9.442 5.634 -7.989 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -10.127 8.770 -3.672 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -11.846 7.095 -8.042 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -12.284 9.552 -4.569 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -13.133 8.718 -6.721 1.00 0.00 H new ATOM 265 N LYS A 21 -8.142 4.854 -1.097 1.00 0.00 N ATOM 266 CA LYS A 21 -8.232 3.470 -0.644 1.00 0.00 C ATOM 267 C LYS A 21 -7.291 2.582 -1.467 1.00 0.00 C ATOM 268 O LYS A 21 -7.677 1.495 -1.912 1.00 0.00 O ATOM 269 CB LYS A 21 -9.684 2.971 -0.764 1.00 0.00 C ATOM 270 CG LYS A 21 -10.114 1.948 0.291 1.00 0.00 C ATOM 271 CD LYS A 21 -8.966 1.076 0.774 1.00 0.00 C ATOM 272 CE LYS A 21 -9.463 -0.106 1.587 1.00 0.00 C ATOM 273 NZ LYS A 21 -10.064 -1.160 0.725 1.00 0.00 N ATOM 0 H LYS A 21 -7.892 5.511 -0.358 1.00 0.00 H new ATOM 0 HA LYS A 21 -7.930 3.419 0.402 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -10.352 3.830 -0.706 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -9.818 2.529 -1.751 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -10.548 2.472 1.142 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -10.896 1.313 -0.124 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -8.398 0.715 -0.083 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -8.285 1.674 1.380 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -8.635 -0.530 2.155 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -10.203 0.237 2.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -10.049 -2.070 1.228 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -11.047 -0.906 0.500 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -9.517 -1.242 -0.156 1.00 0.00 H new ATOM 287 N LEU A 22 -6.062 3.040 -1.678 1.00 0.00 N ATOM 288 CA LEU A 22 -5.107 2.260 -2.463 1.00 0.00 C ATOM 289 C LEU A 22 -3.748 2.185 -1.781 1.00 0.00 C ATOM 290 O LEU A 22 -3.362 3.081 -1.033 1.00 0.00 O ATOM 291 CB LEU A 22 -4.978 2.814 -3.895 1.00 0.00 C ATOM 292 CG LEU A 22 -4.530 4.276 -4.036 1.00 0.00 C ATOM 293 CD1 LEU A 22 -3.018 4.407 -3.930 1.00 0.00 C ATOM 294 CD2 LEU A 22 -5.013 4.847 -5.358 1.00 0.00 C ATOM 0 H LEU A 22 -5.707 3.929 -1.326 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.496 1.244 -2.530 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -4.270 2.188 -4.438 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -5.944 2.706 -4.389 1.00 0.00 H new ATOM 0 HG LEU A 22 -4.974 4.842 -3.217 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -2.735 5.455 -4.034 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -2.688 4.037 -2.959 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.546 3.824 -4.720 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -4.689 5.884 -5.446 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -4.596 4.265 -6.180 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -6.101 4.802 -5.398 1.00 0.00 H new ATOM 306 N CYS A 23 -3.036 1.102 -2.039 1.00 0.00 N ATOM 307 CA CYS A 23 -1.722 0.889 -1.457 1.00 0.00 C ATOM 308 C CYS A 23 -0.629 1.478 -2.343 1.00 0.00 C ATOM 309 O CYS A 23 -0.592 1.228 -3.544 1.00 0.00 O ATOM 310 CB CYS A 23 -1.472 -0.607 -1.251 1.00 0.00 C ATOM 311 SG CYS A 23 -2.690 -1.424 -0.166 1.00 0.00 S ATOM 0 H CYS A 23 -3.349 0.350 -2.653 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.694 1.395 -0.492 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.477 -1.102 -2.222 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.476 -0.743 -0.829 1.00 0.00 H new ATOM 316 N TYR A 24 0.268 2.245 -1.744 1.00 0.00 N ATOM 317 CA TYR A 24 1.366 2.847 -2.479 1.00 0.00 C ATOM 318 C TYR A 24 2.686 2.551 -1.780 1.00 0.00 C ATOM 319 O TYR A 24 2.800 2.674 -0.560 1.00 0.00 O ATOM 320 CB TYR A 24 1.156 4.360 -2.656 1.00 0.00 C ATOM 321 CG TYR A 24 0.626 5.084 -1.430 1.00 0.00 C ATOM 322 CD1 TYR A 24 1.397 5.230 -0.283 1.00 0.00 C ATOM 323 CD2 TYR A 24 -0.653 5.626 -1.431 1.00 0.00 C ATOM 324 CE1 TYR A 24 0.908 5.893 0.827 1.00 0.00 C ATOM 325 CE2 TYR A 24 -1.148 6.289 -0.325 1.00 0.00 C ATOM 326 CZ TYR A 24 -0.364 6.420 0.800 1.00 0.00 C ATOM 327 OH TYR A 24 -0.859 7.080 1.904 1.00 0.00 O ATOM 0 H TYR A 24 0.256 2.465 -0.748 1.00 0.00 H new ATOM 0 HA TYR A 24 1.396 2.407 -3.476 1.00 0.00 H new ATOM 0 HB2 TYR A 24 2.105 4.812 -2.944 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.463 4.521 -3.482 1.00 0.00 H new ATOM 0 HD1 TYR A 24 2.395 4.818 -0.258 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -1.271 5.527 -2.311 1.00 0.00 H new ATOM 0 HE1 TYR A 24 1.520 5.997 1.711 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -2.145 6.703 -0.342 1.00 0.00 H new ATOM 0 HH TYR A 24 -1.023 6.436 2.624 1.00 0.00 H new ATOM 337 N GLY A 25 3.667 2.138 -2.557 1.00 0.00 N ATOM 338 CA GLY A 25 4.965 1.812 -2.017 1.00 0.00 C ATOM 339 C GLY A 25 5.711 3.031 -1.535 1.00 0.00 C ATOM 340 O GLY A 25 5.628 4.097 -2.147 1.00 0.00 O ATOM 0 H GLY A 25 3.586 2.021 -3.567 1.00 0.00 H new ATOM 0 HA2 GLY A 25 4.846 1.112 -1.190 1.00 0.00 H new ATOM 0 HA3 GLY A 25 5.556 1.306 -2.780 1.00 0.00 H new ATOM 344 N THR A 26 6.425 2.871 -0.434 1.00 0.00 N ATOM 345 CA THR A 26 7.191 3.953 0.157 1.00 0.00 C ATOM 346 C THR A 26 8.410 3.394 0.889 1.00 0.00 C ATOM 347 O THR A 26 8.556 3.528 2.107 1.00 0.00 O ATOM 348 CB THR A 26 6.313 4.808 1.106 1.00 0.00 C ATOM 349 OG1 THR A 26 7.116 5.753 1.826 1.00 0.00 O ATOM 350 CG2 THR A 26 5.538 3.936 2.088 1.00 0.00 C ATOM 0 H THR A 26 6.490 1.989 0.074 1.00 0.00 H new ATOM 0 HA THR A 26 7.537 4.607 -0.643 1.00 0.00 H new ATOM 0 HB THR A 26 5.596 5.347 0.487 1.00 0.00 H new ATOM 0 HG1 THR A 26 7.811 5.277 2.327 1.00 0.00 H new ATOM 0 HG21 THR A 26 4.933 4.569 2.738 1.00 0.00 H new ATOM 0 HG22 THR A 26 4.888 3.256 1.537 1.00 0.00 H new ATOM 0 HG23 THR A 26 6.238 3.359 2.693 1.00 0.00 H new ATOM 358 N ASN A 27 9.297 2.759 0.136 1.00 0.00 N ATOM 359 CA ASN A 27 10.497 2.182 0.732 1.00 0.00 C ATOM 360 C ASN A 27 11.635 3.199 0.739 1.00 0.00 C ATOM 361 O ASN A 27 12.141 3.599 -0.308 1.00 0.00 O ATOM 362 CB ASN A 27 10.919 0.886 0.018 1.00 0.00 C ATOM 363 CG ASN A 27 11.417 1.106 -1.398 1.00 0.00 C ATOM 364 OD1 ASN A 27 10.723 1.680 -2.226 1.00 0.00 O ATOM 365 ND2 ASN A 27 12.626 0.644 -1.685 1.00 0.00 N ATOM 0 H ASN A 27 9.213 2.631 -0.872 1.00 0.00 H new ATOM 0 HA ASN A 27 10.262 1.921 1.764 1.00 0.00 H new ATOM 0 HB2 ASN A 27 11.703 0.400 0.599 1.00 0.00 H new ATOM 0 HB3 ASN A 27 10.071 0.202 -0.006 1.00 0.00 H new ATOM 0 HD21 ASN A 27 13.008 0.762 -2.624 1.00 0.00 H new ATOM 0 HD22 ASN A 27 13.175 0.171 -0.967 1.00 0.00 H new ATOM 372 N GLY A 28 12.021 3.622 1.935 1.00 0.00 N ATOM 373 CA GLY A 28 13.088 4.597 2.080 1.00 0.00 C ATOM 374 C GLY A 28 12.810 5.884 1.327 1.00 0.00 C ATOM 375 O GLY A 28 13.727 6.518 0.814 1.00 0.00 O ATOM 0 H GLY A 28 11.612 3.306 2.814 1.00 0.00 H new ATOM 0 HA2 GLY A 28 13.228 4.822 3.137 1.00 0.00 H new ATOM 0 HA3 GLY A 28 14.022 4.164 1.720 1.00 0.00 H new ATOM 379 N GLY A 29 11.541 6.267 1.262 1.00 0.00 N ATOM 380 CA GLY A 29 11.171 7.483 0.565 1.00 0.00 C ATOM 381 C GLY A 29 10.747 7.239 -0.873 1.00 0.00 C ATOM 382 O GLY A 29 10.158 8.119 -1.501 1.00 0.00 O ATOM 0 H GLY A 29 10.762 5.757 1.679 1.00 0.00 H new ATOM 0 HA2 GLY A 29 10.355 7.968 1.101 1.00 0.00 H new ATOM 0 HA3 GLY A 29 12.015 8.173 0.577 1.00 0.00 H new ATOM 386 N THR A 30 11.039 6.055 -1.402 1.00 0.00 N ATOM 387 CA THR A 30 10.668 5.735 -2.773 1.00 0.00 C ATOM 388 C THR A 30 9.174 5.457 -2.851 1.00 0.00 C ATOM 389 O THR A 30 8.683 4.489 -2.265 1.00 0.00 O ATOM 390 CB THR A 30 11.436 4.513 -3.299 1.00 0.00 C ATOM 391 OG1 THR A 30 12.786 4.537 -2.816 1.00 0.00 O ATOM 392 CG2 THR A 30 11.438 4.491 -4.821 1.00 0.00 C ATOM 0 H THR A 30 11.527 5.309 -0.907 1.00 0.00 H new ATOM 0 HA THR A 30 10.925 6.594 -3.393 1.00 0.00 H new ATOM 0 HB THR A 30 10.937 3.614 -2.938 1.00 0.00 H new ATOM 0 HG1 THR A 30 12.811 4.197 -1.897 1.00 0.00 H new ATOM 0 HG21 THR A 30 11.987 3.617 -5.172 1.00 0.00 H new ATOM 0 HG22 THR A 30 10.412 4.445 -5.186 1.00 0.00 H new ATOM 0 HG23 THR A 30 11.916 5.395 -5.197 1.00 0.00 H new ATOM 400 N ILE A 31 8.468 6.322 -3.560 1.00 0.00 N ATOM 401 CA ILE A 31 7.025 6.207 -3.715 1.00 0.00 C ATOM 402 C ILE A 31 6.662 5.642 -5.085 1.00 0.00 C ATOM 403 O ILE A 31 7.204 6.067 -6.106 1.00 0.00 O ATOM 404 CB ILE A 31 6.330 7.581 -3.547 1.00 0.00 C ATOM 405 CG1 ILE A 31 6.784 8.272 -2.256 1.00 0.00 C ATOM 406 CG2 ILE A 31 4.814 7.423 -3.558 1.00 0.00 C ATOM 407 CD1 ILE A 31 6.402 7.531 -0.992 1.00 0.00 C ATOM 0 H ILE A 31 8.876 7.122 -4.044 1.00 0.00 H new ATOM 0 HA ILE A 31 6.678 5.528 -2.936 1.00 0.00 H new ATOM 0 HB ILE A 31 6.620 8.208 -4.390 1.00 0.00 H new ATOM 0 HG12 ILE A 31 7.867 8.391 -2.282 1.00 0.00 H new ATOM 0 HG13 ILE A 31 6.354 9.273 -2.222 1.00 0.00 H new ATOM 0 HG21 ILE A 31 4.345 8.400 -3.439 1.00 0.00 H new ATOM 0 HG22 ILE A 31 4.501 6.984 -4.505 1.00 0.00 H new ATOM 0 HG23 ILE A 31 4.510 6.772 -2.738 1.00 0.00 H new ATOM 0 HD11 ILE A 31 6.759 8.085 -0.124 1.00 0.00 H new ATOM 0 HD12 ILE A 31 5.317 7.435 -0.940 1.00 0.00 H new ATOM 0 HD13 ILE A 31 6.854 6.539 -1.001 1.00 0.00 H new ATOM 419 N PHE A 32 5.730 4.699 -5.101 1.00 0.00 N ATOM 420 CA PHE A 32 5.268 4.083 -6.339 1.00 0.00 C ATOM 421 C PHE A 32 3.892 3.467 -6.129 1.00 0.00 C ATOM 422 O PHE A 32 3.630 2.860 -5.097 1.00 0.00 O ATOM 423 CB PHE A 32 6.271 3.037 -6.855 1.00 0.00 C ATOM 424 CG PHE A 32 6.872 2.167 -5.785 1.00 0.00 C ATOM 425 CD1 PHE A 32 6.182 1.081 -5.270 1.00 0.00 C ATOM 426 CD2 PHE A 32 8.132 2.449 -5.290 1.00 0.00 C ATOM 427 CE1 PHE A 32 6.741 0.295 -4.279 1.00 0.00 C ATOM 428 CE2 PHE A 32 8.694 1.670 -4.304 1.00 0.00 C ATOM 429 CZ PHE A 32 8.000 0.593 -3.795 1.00 0.00 C ATOM 0 H PHE A 32 5.275 4.340 -4.262 1.00 0.00 H new ATOM 0 HA PHE A 32 5.192 4.858 -7.102 1.00 0.00 H new ATOM 0 HB2 PHE A 32 5.770 2.400 -7.584 1.00 0.00 H new ATOM 0 HB3 PHE A 32 7.075 3.552 -7.381 1.00 0.00 H new ATOM 0 HD1 PHE A 32 5.197 0.846 -5.647 1.00 0.00 H new ATOM 0 HD2 PHE A 32 8.682 3.291 -5.682 1.00 0.00 H new ATOM 0 HE1 PHE A 32 6.195 -0.549 -3.885 1.00 0.00 H new ATOM 0 HE2 PHE A 32 9.680 1.903 -3.929 1.00 0.00 H new ATOM 0 HZ PHE A 32 8.440 -0.016 -3.019 1.00 0.00 H new ATOM 439 N ASP A 33 3.013 3.658 -7.098 1.00 0.00 N ATOM 440 CA ASP A 33 1.650 3.143 -7.014 1.00 0.00 C ATOM 441 C ASP A 33 1.620 1.619 -7.053 1.00 0.00 C ATOM 442 O ASP A 33 2.359 0.990 -7.814 1.00 0.00 O ATOM 443 CB ASP A 33 0.802 3.709 -8.154 1.00 0.00 C ATOM 444 CG ASP A 33 -0.599 3.129 -8.176 1.00 0.00 C ATOM 445 OD1 ASP A 33 -1.305 3.253 -7.156 1.00 0.00 O ATOM 446 OD2 ASP A 33 -0.988 2.552 -9.213 1.00 0.00 O ATOM 0 H ASP A 33 3.217 4.168 -7.957 1.00 0.00 H new ATOM 0 HA ASP A 33 1.235 3.462 -6.058 1.00 0.00 H new ATOM 0 HB2 ASP A 33 0.742 4.793 -8.055 1.00 0.00 H new ATOM 0 HB3 ASP A 33 1.293 3.503 -9.105 1.00 0.00 H new TER 451 ASP A 33