USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=8 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 Set 1.1: A 22 THR OG1 : rot -47:sc= 0.765 USER MOD Set 1.2: A 24 THR OG1 : rot 180:sc= 0.0223 USER MOD Single : A 1 GLY N :NH3+ -119:sc= 0.651 (180deg=-0.94!) USER MOD Single : A 5 LYS NZ :NH3+ -158:sc= 1.24 (180deg=0.797) USER MOD Single : A 6 GLN : amide:sc= 0.738 K(o=0.74,f=-0.055) USER MOD Single : A 12 SER OG : rot -170:sc= 0.358 USER MOD Single : A 31 SER OG : rot -166:sc= -1.68! USER MOD Single : A 32 SER OG : rot -72:sc= 1.25 USER MOD Single : A 33 SER OG : rot 180:sc= -0.0545 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.004 -1.223 -6.594 1.00 0.00 N ATOM 2 CA GLY A 1 10.810 -1.997 -5.344 1.00 0.00 C ATOM 3 C GLY A 1 9.554 -2.836 -5.405 1.00 0.00 C ATOM 4 O GLY A 1 9.426 -3.702 -6.271 1.00 0.00 O ATOM 0 H1 GLY A 1 11.899 -1.505 -7.042 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.216 -1.413 -7.246 1.00 0.00 H new ATOM 0 H3 GLY A 1 11.033 -0.207 -6.372 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.673 -2.642 -5.176 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.753 -1.314 -4.496 1.00 0.00 H new ATOM 10 N CYS A 2 8.627 -2.577 -4.499 1.00 0.00 N ATOM 11 CA CYS A 2 7.368 -3.304 -4.467 1.00 0.00 C ATOM 12 C CYS A 2 6.206 -2.351 -4.721 1.00 0.00 C ATOM 13 O CYS A 2 5.174 -2.408 -4.048 1.00 0.00 O ATOM 14 CB CYS A 2 7.199 -4.011 -3.123 1.00 0.00 C ATOM 15 SG CYS A 2 8.375 -3.458 -1.847 1.00 0.00 S ATOM 0 H CYS A 2 8.722 -1.867 -3.773 1.00 0.00 H new ATOM 0 HA CYS A 2 7.376 -4.058 -5.254 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.183 -3.848 -2.763 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.316 -5.085 -3.271 1.00 0.00 H new ATOM 20 N GLU A 3 6.382 -1.478 -5.703 1.00 0.00 N ATOM 21 CA GLU A 3 5.367 -0.500 -6.061 1.00 0.00 C ATOM 22 C GLU A 3 4.209 -1.168 -6.789 1.00 0.00 C ATOM 23 O GLU A 3 4.341 -2.276 -7.316 1.00 0.00 O ATOM 24 CB GLU A 3 5.950 0.594 -6.965 1.00 0.00 C ATOM 25 CG GLU A 3 7.201 1.271 -6.423 1.00 0.00 C ATOM 26 CD GLU A 3 8.484 0.535 -6.773 1.00 0.00 C ATOM 27 OE1 GLU A 3 8.419 -0.645 -7.164 1.00 0.00 O ATOM 28 OE2 GLU A 3 9.574 1.125 -6.633 1.00 0.00 O ATOM 0 H GLU A 3 7.228 -1.428 -6.271 1.00 0.00 H new ATOM 0 HA GLU A 3 5.009 -0.051 -5.135 1.00 0.00 H new ATOM 0 HB2 GLU A 3 6.182 0.157 -7.936 1.00 0.00 H new ATOM 0 HB3 GLU A 3 5.186 1.353 -7.131 1.00 0.00 H new ATOM 0 HG2 GLU A 3 7.255 2.287 -6.815 1.00 0.00 H new ATOM 0 HG3 GLU A 3 7.121 1.352 -5.339 1.00 0.00 H new ATOM 35 N GLY A 4 3.076 -0.490 -6.811 1.00 0.00 N ATOM 36 CA GLY A 4 1.913 -1.008 -7.496 1.00 0.00 C ATOM 37 C GLY A 4 1.202 -2.109 -6.734 1.00 0.00 C ATOM 38 O GLY A 4 0.818 -3.123 -7.319 1.00 0.00 O ATOM 0 H GLY A 4 2.940 0.416 -6.364 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.214 -0.192 -7.676 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.216 -1.389 -8.471 1.00 0.00 H new ATOM 42 N LYS A 5 1.074 -1.945 -5.426 1.00 0.00 N ATOM 43 CA LYS A 5 0.367 -2.915 -4.603 1.00 0.00 C ATOM 44 C LYS A 5 -0.462 -2.192 -3.566 1.00 0.00 C ATOM 45 O LYS A 5 -0.394 -0.969 -3.445 1.00 0.00 O ATOM 46 CB LYS A 5 1.318 -3.895 -3.915 1.00 0.00 C ATOM 47 CG LYS A 5 1.868 -4.965 -4.843 1.00 0.00 C ATOM 48 CD LYS A 5 3.361 -4.807 -5.065 1.00 0.00 C ATOM 49 CE LYS A 5 3.789 -5.415 -6.390 1.00 0.00 C ATOM 50 NZ LYS A 5 3.210 -4.680 -7.547 1.00 0.00 N ATOM 0 H LYS A 5 1.451 -1.149 -4.911 1.00 0.00 H new ATOM 0 HA LYS A 5 -0.279 -3.496 -5.261 1.00 0.00 H new ATOM 0 HB2 LYS A 5 2.150 -3.338 -3.483 1.00 0.00 H new ATOM 0 HB3 LYS A 5 0.794 -4.377 -3.089 1.00 0.00 H new ATOM 0 HG2 LYS A 5 1.666 -5.950 -4.422 1.00 0.00 H new ATOM 0 HG3 LYS A 5 1.351 -4.915 -5.801 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.624 -3.749 -5.046 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.905 -5.285 -4.250 1.00 0.00 H new ATOM 0 HE2 LYS A 5 4.877 -5.405 -6.460 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.477 -6.459 -6.429 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 3.198 -5.300 -8.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 2.238 -4.386 -7.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 3.788 -3.839 -7.749 1.00 0.00 H new ATOM 64 N GLN A 6 -1.217 -2.956 -2.817 1.00 0.00 N ATOM 65 CA GLN A 6 -2.085 -2.407 -1.791 1.00 0.00 C ATOM 66 C GLN A 6 -1.537 -2.731 -0.413 1.00 0.00 C ATOM 67 O GLN A 6 -0.968 -3.796 -0.202 1.00 0.00 O ATOM 68 CB GLN A 6 -3.499 -2.974 -1.934 1.00 0.00 C ATOM 69 CG GLN A 6 -4.590 -1.916 -1.898 1.00 0.00 C ATOM 70 CD GLN A 6 -4.619 -1.064 -3.152 1.00 0.00 C ATOM 71 OE1 GLN A 6 -5.300 -1.388 -4.121 1.00 0.00 O ATOM 72 NE2 GLN A 6 -3.881 0.032 -3.141 1.00 0.00 N ATOM 0 H GLN A 6 -1.252 -3.972 -2.896 1.00 0.00 H new ATOM 0 HA GLN A 6 -2.124 -1.324 -1.912 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -3.568 -3.522 -2.874 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -3.675 -3.692 -1.133 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -5.558 -2.402 -1.771 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -4.439 -1.274 -1.030 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -3.329 0.267 -2.316 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -3.864 0.643 -3.957 1.00 0.00 H new ATOM 81 N CYS A 7 -1.687 -1.810 0.518 1.00 0.00 N ATOM 82 CA CYS A 7 -1.216 -2.026 1.872 1.00 0.00 C ATOM 83 C CYS A 7 -2.340 -1.750 2.863 1.00 0.00 C ATOM 84 O CYS A 7 -3.481 -1.506 2.463 1.00 0.00 O ATOM 85 CB CYS A 7 0.004 -1.154 2.178 1.00 0.00 C ATOM 86 SG CYS A 7 -0.332 0.634 2.202 1.00 0.00 S ATOM 0 H CYS A 7 -2.131 -0.905 0.362 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.909 -3.067 1.969 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.411 -1.447 3.146 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.775 -1.356 1.434 1.00 0.00 H new ATOM 91 N GLY A 8 -2.016 -1.785 4.146 1.00 0.00 N ATOM 92 CA GLY A 8 -3.018 -1.558 5.167 1.00 0.00 C ATOM 93 C GLY A 8 -3.803 -2.819 5.452 1.00 0.00 C ATOM 94 O GLY A 8 -3.290 -3.744 6.085 1.00 0.00 O ATOM 0 H GLY A 8 -1.077 -1.967 4.499 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.537 -1.211 6.082 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.697 -0.769 4.845 1.00 0.00 H new ATOM 98 N LEU A 9 -5.039 -2.866 4.971 1.00 0.00 N ATOM 99 CA LEU A 9 -5.886 -4.034 5.166 1.00 0.00 C ATOM 100 C LEU A 9 -5.408 -5.181 4.277 1.00 0.00 C ATOM 101 O LEU A 9 -4.811 -6.146 4.758 1.00 0.00 O ATOM 102 CB LEU A 9 -7.348 -3.692 4.856 1.00 0.00 C ATOM 103 CG LEU A 9 -8.369 -4.762 5.255 1.00 0.00 C ATOM 104 CD1 LEU A 9 -8.338 -4.999 6.757 1.00 0.00 C ATOM 105 CD2 LEU A 9 -9.765 -4.356 4.809 1.00 0.00 C ATOM 0 H LEU A 9 -5.476 -2.110 4.444 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.819 -4.346 6.208 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -7.602 -2.763 5.365 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.441 -3.505 3.786 1.00 0.00 H new ATOM 0 HG LEU A 9 -8.103 -5.694 4.756 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -9.070 -5.762 7.020 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -7.343 -5.333 7.052 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -8.578 -4.071 7.277 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -10.479 -5.127 5.100 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -10.038 -3.412 5.281 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -9.781 -4.238 3.726 1.00 0.00 H new ATOM 117 N PHE A 10 -5.646 -5.056 2.977 1.00 0.00 N ATOM 118 CA PHE A 10 -5.226 -6.075 2.020 1.00 0.00 C ATOM 119 C PHE A 10 -3.801 -5.793 1.563 1.00 0.00 C ATOM 120 O PHE A 10 -3.548 -5.510 0.391 1.00 0.00 O ATOM 121 CB PHE A 10 -6.173 -6.132 0.811 1.00 0.00 C ATOM 122 CG PHE A 10 -7.193 -5.029 0.769 1.00 0.00 C ATOM 123 CD1 PHE A 10 -6.857 -3.772 0.292 1.00 0.00 C ATOM 124 CD2 PHE A 10 -8.490 -5.252 1.203 1.00 0.00 C ATOM 125 CE1 PHE A 10 -7.794 -2.759 0.250 1.00 0.00 C ATOM 126 CE2 PHE A 10 -9.432 -4.243 1.164 1.00 0.00 C ATOM 127 CZ PHE A 10 -9.083 -2.995 0.687 1.00 0.00 C ATOM 0 H PHE A 10 -6.128 -4.259 2.560 1.00 0.00 H new ATOM 0 HA PHE A 10 -5.262 -7.046 2.515 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -5.579 -6.096 -0.102 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -6.692 -7.090 0.816 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -5.851 -3.583 -0.051 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -8.767 -6.227 1.576 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -7.520 -1.784 -0.124 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -10.439 -4.430 1.506 1.00 0.00 H new ATOM 0 HZ PHE A 10 -9.817 -2.204 0.656 1.00 0.00 H new ATOM 137 N ARG A 11 -2.880 -5.864 2.510 1.00 0.00 N ATOM 138 CA ARG A 11 -1.474 -5.607 2.246 1.00 0.00 C ATOM 139 C ARG A 11 -0.846 -6.712 1.402 1.00 0.00 C ATOM 140 O ARG A 11 -0.710 -7.851 1.842 1.00 0.00 O ATOM 141 CB ARG A 11 -0.707 -5.442 3.563 1.00 0.00 C ATOM 142 CG ARG A 11 -1.203 -6.346 4.681 1.00 0.00 C ATOM 143 CD ARG A 11 -0.537 -6.015 6.006 1.00 0.00 C ATOM 144 NE ARG A 11 -1.291 -6.542 7.145 1.00 0.00 N ATOM 145 CZ ARG A 11 -0.733 -6.951 8.287 1.00 0.00 C ATOM 146 NH1 ARG A 11 0.588 -6.905 8.439 1.00 0.00 N ATOM 147 NH2 ARG A 11 -1.498 -7.408 9.276 1.00 0.00 N ATOM 0 H ARG A 11 -3.085 -6.101 3.481 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.409 -4.680 1.676 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.349 -5.646 3.385 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -0.781 -4.404 3.888 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.284 -6.243 4.781 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.005 -7.386 4.423 1.00 0.00 H new ATOM 0 HD2 ARG A 11 0.472 -6.427 6.017 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.441 -4.934 6.104 1.00 0.00 H new ATOM 0 HE ARG A 11 -2.306 -6.600 7.061 1.00 0.00 H new ATOM 0 HH11 ARG A 11 1.177 -6.557 7.682 1.00 0.00 H new ATOM 0 HH12 ARG A 11 1.012 -7.218 9.312 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -2.511 -7.446 9.162 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -1.071 -7.720 10.148 1.00 0.00 H new ATOM 161 N SER A 12 -0.473 -6.353 0.184 1.00 0.00 N ATOM 162 CA SER A 12 0.158 -7.278 -0.744 1.00 0.00 C ATOM 163 C SER A 12 1.669 -7.066 -0.727 1.00 0.00 C ATOM 164 O SER A 12 2.399 -7.543 -1.598 1.00 0.00 O ATOM 165 CB SER A 12 -0.401 -7.065 -2.152 1.00 0.00 C ATOM 166 OG SER A 12 -1.261 -5.933 -2.193 1.00 0.00 O ATOM 0 H SER A 12 -0.599 -5.412 -0.189 1.00 0.00 H new ATOM 0 HA SER A 12 -0.056 -8.303 -0.440 1.00 0.00 H new ATOM 0 HB2 SER A 12 0.420 -6.928 -2.856 1.00 0.00 H new ATOM 0 HB3 SER A 12 -0.948 -7.953 -2.468 1.00 0.00 H new ATOM 0 HG SER A 12 -1.728 -5.908 -3.054 1.00 0.00 H new ATOM 172 N CYS A 13 2.121 -6.327 0.275 1.00 0.00 N ATOM 173 CA CYS A 13 3.529 -6.027 0.450 1.00 0.00 C ATOM 174 C CYS A 13 3.898 -6.170 1.920 1.00 0.00 C ATOM 175 O CYS A 13 3.031 -6.091 2.795 1.00 0.00 O ATOM 176 CB CYS A 13 3.838 -4.610 -0.040 1.00 0.00 C ATOM 177 SG CYS A 13 2.836 -3.308 0.754 1.00 0.00 S ATOM 0 H CYS A 13 1.518 -5.919 0.990 1.00 0.00 H new ATOM 0 HA CYS A 13 4.120 -6.728 -0.139 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.893 -4.399 0.136 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.680 -4.568 -1.118 1.00 0.00 H new ATOM 182 N GLY A 14 5.175 -6.389 2.190 1.00 0.00 N ATOM 183 CA GLY A 14 5.622 -6.541 3.557 1.00 0.00 C ATOM 184 C GLY A 14 6.633 -5.486 3.940 1.00 0.00 C ATOM 185 O GLY A 14 6.542 -4.341 3.497 1.00 0.00 O ATOM 0 H GLY A 14 5.910 -6.464 1.487 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.765 -6.483 4.228 1.00 0.00 H new ATOM 0 HA3 GLY A 14 6.062 -7.530 3.687 1.00 0.00 H new ATOM 189 N GLY A 15 7.600 -5.871 4.760 1.00 0.00 N ATOM 190 CA GLY A 15 8.622 -4.938 5.180 1.00 0.00 C ATOM 191 C GLY A 15 9.596 -4.643 4.062 1.00 0.00 C ATOM 192 O GLY A 15 10.269 -5.545 3.565 1.00 0.00 O ATOM 0 H GLY A 15 7.694 -6.812 5.141 1.00 0.00 H new ATOM 0 HA2 GLY A 15 8.155 -4.010 5.512 1.00 0.00 H new ATOM 0 HA3 GLY A 15 9.161 -5.347 6.035 1.00 0.00 H new ATOM 196 N GLY A 16 9.662 -3.384 3.666 1.00 0.00 N ATOM 197 CA GLY A 16 10.550 -2.989 2.592 1.00 0.00 C ATOM 198 C GLY A 16 9.837 -2.136 1.567 1.00 0.00 C ATOM 199 O GLY A 16 10.411 -1.768 0.548 1.00 0.00 O ATOM 0 H GLY A 16 9.115 -2.624 4.070 1.00 0.00 H new ATOM 0 HA2 GLY A 16 11.395 -2.436 3.002 1.00 0.00 H new ATOM 0 HA3 GLY A 16 10.955 -3.878 2.108 1.00 0.00 H new ATOM 203 N CYS A 17 8.572 -1.843 1.839 1.00 0.00 N ATOM 204 CA CYS A 17 7.763 -1.018 0.957 1.00 0.00 C ATOM 205 C CYS A 17 7.008 0.014 1.784 1.00 0.00 C ATOM 206 O CYS A 17 6.600 -0.265 2.914 1.00 0.00 O ATOM 207 CB CYS A 17 6.761 -1.880 0.186 1.00 0.00 C ATOM 208 SG CYS A 17 7.312 -3.592 -0.125 1.00 0.00 S ATOM 0 H CYS A 17 8.082 -2.169 2.672 1.00 0.00 H new ATOM 0 HA CYS A 17 8.419 -0.518 0.244 1.00 0.00 H new ATOM 0 HB2 CYS A 17 5.824 -1.909 0.742 1.00 0.00 H new ATOM 0 HB3 CYS A 17 6.550 -1.401 -0.770 1.00 0.00 H new ATOM 213 N ARG A 18 6.832 1.204 1.235 1.00 0.00 N ATOM 214 CA ARG A 18 6.129 2.263 1.942 1.00 0.00 C ATOM 215 C ARG A 18 4.630 2.086 1.794 1.00 0.00 C ATOM 216 O ARG A 18 4.148 1.721 0.725 1.00 0.00 O ATOM 217 CB ARG A 18 6.543 3.641 1.422 1.00 0.00 C ATOM 218 CG ARG A 18 6.409 4.745 2.461 1.00 0.00 C ATOM 219 CD ARG A 18 7.768 5.274 2.894 1.00 0.00 C ATOM 220 NE ARG A 18 8.702 4.194 3.204 1.00 0.00 N ATOM 221 CZ ARG A 18 9.176 3.934 4.420 1.00 0.00 C ATOM 222 NH1 ARG A 18 8.830 4.695 5.454 1.00 0.00 N ATOM 223 NH2 ARG A 18 10.000 2.911 4.598 1.00 0.00 N ATOM 0 H ARG A 18 7.164 1.461 0.306 1.00 0.00 H new ATOM 0 HA ARG A 18 6.397 2.199 2.997 1.00 0.00 H new ATOM 0 HB2 ARG A 18 7.577 3.597 1.081 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.932 3.892 0.555 1.00 0.00 H new ATOM 0 HG2 ARG A 18 5.814 5.561 2.051 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.872 4.364 3.330 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.184 5.897 2.102 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.647 5.911 3.770 1.00 0.00 H new ATOM 0 HE ARG A 18 9.012 3.599 2.436 1.00 0.00 H new ATOM 0 HH11 ARG A 18 8.198 5.484 5.318 1.00 0.00 H new ATOM 0 HH12 ARG A 18 9.197 4.490 6.383 1.00 0.00 H new ATOM 0 HH21 ARG A 18 10.268 2.328 3.805 1.00 0.00 H new ATOM 0 HH22 ARG A 18 10.366 2.707 5.528 1.00 0.00 H new ATOM 237 N CYS A 19 3.902 2.333 2.866 1.00 0.00 N ATOM 238 CA CYS A 19 2.458 2.216 2.843 1.00 0.00 C ATOM 239 C CYS A 19 1.833 3.600 2.846 1.00 0.00 C ATOM 240 O CYS A 19 1.751 4.255 3.886 1.00 0.00 O ATOM 241 CB CYS A 19 1.958 1.404 4.041 1.00 0.00 C ATOM 242 SG CYS A 19 0.149 1.183 4.095 1.00 0.00 S ATOM 0 H CYS A 19 4.289 2.617 3.766 1.00 0.00 H new ATOM 0 HA CYS A 19 2.164 1.691 1.934 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.432 0.423 4.023 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.280 1.897 4.959 1.00 0.00 H new ATOM 247 N TRP A 20 1.433 4.058 1.671 1.00 0.00 N ATOM 248 CA TRP A 20 0.811 5.364 1.539 1.00 0.00 C ATOM 249 C TRP A 20 -0.701 5.213 1.450 1.00 0.00 C ATOM 250 O TRP A 20 -1.215 4.632 0.495 1.00 0.00 O ATOM 251 CB TRP A 20 1.351 6.094 0.308 1.00 0.00 C ATOM 252 CG TRP A 20 2.735 6.637 0.503 1.00 0.00 C ATOM 253 CD1 TRP A 20 3.895 6.128 -0.001 1.00 0.00 C ATOM 254 CD2 TRP A 20 3.103 7.795 1.263 1.00 0.00 C ATOM 255 NE1 TRP A 20 4.961 6.896 0.393 1.00 0.00 N ATOM 256 CE2 TRP A 20 4.502 7.927 1.170 1.00 0.00 C ATOM 257 CE3 TRP A 20 2.387 8.735 2.010 1.00 0.00 C ATOM 258 CZ2 TRP A 20 5.197 8.957 1.797 1.00 0.00 C ATOM 259 CZ3 TRP A 20 3.079 9.758 2.632 1.00 0.00 C ATOM 260 CH2 TRP A 20 4.471 9.862 2.521 1.00 0.00 C ATOM 0 H TRP A 20 1.528 3.544 0.795 1.00 0.00 H new ATOM 0 HA TRP A 20 1.053 5.958 2.420 1.00 0.00 H new ATOM 0 HB2 TRP A 20 1.352 5.410 -0.541 1.00 0.00 H new ATOM 0 HB3 TRP A 20 0.678 6.914 0.056 1.00 0.00 H new ATOM 0 HD1 TRP A 20 3.965 5.247 -0.621 1.00 0.00 H new ATOM 0 HE1 TRP A 20 5.937 6.727 0.148 1.00 0.00 H new ATOM 0 HE3 TRP A 20 1.313 8.664 2.100 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 6.271 9.039 1.715 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 2.537 10.489 3.213 1.00 0.00 H new ATOM 0 HH2 TRP A 20 4.982 10.674 3.017 1.00 0.00 H new ATOM 271 N PRO A 21 -1.428 5.713 2.459 1.00 0.00 N ATOM 272 CA PRO A 21 -2.891 5.626 2.506 1.00 0.00 C ATOM 273 C PRO A 21 -3.559 6.345 1.341 1.00 0.00 C ATOM 274 O PRO A 21 -3.050 7.344 0.834 1.00 0.00 O ATOM 275 CB PRO A 21 -3.260 6.306 3.828 1.00 0.00 C ATOM 276 CG PRO A 21 -2.003 6.307 4.629 1.00 0.00 C ATOM 277 CD PRO A 21 -0.884 6.406 3.636 1.00 0.00 C ATOM 0 HA PRO A 21 -3.228 4.592 2.436 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -3.622 7.321 3.662 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -4.054 5.764 4.342 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -1.984 7.146 5.325 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -1.918 5.398 5.224 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -0.632 7.443 3.414 1.00 0.00 H new ATOM 0 HD3 PRO A 21 0.025 5.928 4.002 1.00 0.00 H new ATOM 285 N THR A 22 -4.700 5.825 0.925 1.00 0.00 N ATOM 286 CA THR A 22 -5.446 6.407 -0.174 1.00 0.00 C ATOM 287 C THR A 22 -6.696 7.115 0.339 1.00 0.00 C ATOM 288 O THR A 22 -6.743 7.544 1.492 1.00 0.00 O ATOM 289 CB THR A 22 -5.843 5.338 -1.213 1.00 0.00 C ATOM 290 OG1 THR A 22 -6.582 4.284 -0.583 1.00 0.00 O ATOM 291 CG2 THR A 22 -4.611 4.762 -1.896 1.00 0.00 C ATOM 0 H THR A 22 -5.131 4.996 1.335 1.00 0.00 H new ATOM 0 HA THR A 22 -4.796 7.135 -0.660 1.00 0.00 H new ATOM 0 HB THR A 22 -6.469 5.816 -1.967 1.00 0.00 H new ATOM 0 HG1 THR A 22 -6.124 4.009 0.239 1.00 0.00 H new ATOM 0 HG21 THR A 22 -4.917 4.011 -2.624 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.070 5.560 -2.404 1.00 0.00 H new ATOM 0 HG23 THR A 22 -3.963 4.302 -1.150 1.00 0.00 H new ATOM 299 N VAL A 23 -7.710 7.220 -0.510 1.00 0.00 N ATOM 300 CA VAL A 23 -8.951 7.883 -0.136 1.00 0.00 C ATOM 301 C VAL A 23 -9.829 6.963 0.709 1.00 0.00 C ATOM 302 O VAL A 23 -10.636 7.422 1.518 1.00 0.00 O ATOM 303 CB VAL A 23 -9.741 8.346 -1.383 1.00 0.00 C ATOM 304 CG1 VAL A 23 -10.862 9.300 -0.996 1.00 0.00 C ATOM 305 CG2 VAL A 23 -8.811 8.999 -2.397 1.00 0.00 C ATOM 0 H VAL A 23 -7.697 6.854 -1.462 1.00 0.00 H new ATOM 0 HA VAL A 23 -8.681 8.760 0.453 1.00 0.00 H new ATOM 0 HB VAL A 23 -10.189 7.465 -1.843 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -11.401 9.610 -1.891 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -11.548 8.797 -0.315 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -10.440 10.177 -0.505 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -9.386 9.317 -3.266 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -8.329 9.865 -1.944 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -8.051 8.282 -2.708 1.00 0.00 H new ATOM 315 N THR A 24 -9.656 5.666 0.530 1.00 0.00 N ATOM 316 CA THR A 24 -10.435 4.692 1.268 1.00 0.00 C ATOM 317 C THR A 24 -9.746 4.329 2.584 1.00 0.00 C ATOM 318 O THR A 24 -8.582 3.921 2.594 1.00 0.00 O ATOM 319 CB THR A 24 -10.648 3.422 0.428 1.00 0.00 C ATOM 320 OG1 THR A 24 -10.297 3.680 -0.941 1.00 0.00 O ATOM 321 CG2 THR A 24 -12.094 2.954 0.506 1.00 0.00 C ATOM 0 H THR A 24 -8.982 5.264 -0.121 1.00 0.00 H new ATOM 0 HA THR A 24 -11.404 5.138 1.490 1.00 0.00 H new ATOM 0 HB THR A 24 -10.009 2.635 0.828 1.00 0.00 H new ATOM 0 HG1 THR A 24 -10.433 2.868 -1.472 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.218 2.054 -0.097 1.00 0.00 H new ATOM 0 HG22 THR A 24 -12.350 2.735 1.543 1.00 0.00 H new ATOM 0 HG23 THR A 24 -12.751 3.737 0.128 1.00 0.00 H new ATOM 329 N PRO A 25 -10.453 4.497 3.714 1.00 0.00 N ATOM 330 CA PRO A 25 -9.917 4.187 5.045 1.00 0.00 C ATOM 331 C PRO A 25 -9.484 2.729 5.169 1.00 0.00 C ATOM 332 O PRO A 25 -10.302 1.815 5.067 1.00 0.00 O ATOM 333 CB PRO A 25 -11.088 4.478 5.988 1.00 0.00 C ATOM 334 CG PRO A 25 -11.975 5.401 5.226 1.00 0.00 C ATOM 335 CD PRO A 25 -11.828 5.013 3.782 1.00 0.00 C ATOM 0 HA PRO A 25 -9.024 4.772 5.266 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -11.612 3.562 6.261 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -10.744 4.937 6.915 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -13.011 5.306 5.553 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -11.685 6.440 5.383 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -12.557 4.257 3.492 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -11.972 5.866 3.119 1.00 0.00 H new ATOM 343 N GLY A 26 -8.190 2.522 5.381 1.00 0.00 N ATOM 344 CA GLY A 26 -7.662 1.177 5.510 1.00 0.00 C ATOM 345 C GLY A 26 -7.019 0.704 4.224 1.00 0.00 C ATOM 346 O GLY A 26 -6.411 -0.368 4.174 1.00 0.00 O ATOM 0 H GLY A 26 -7.495 3.264 5.466 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -6.928 1.149 6.316 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -8.466 0.495 5.788 1.00 0.00 H new ATOM 350 N VAL A 27 -7.154 1.513 3.184 1.00 0.00 N ATOM 351 CA VAL A 27 -6.595 1.199 1.882 1.00 0.00 C ATOM 352 C VAL A 27 -5.395 2.090 1.592 1.00 0.00 C ATOM 353 O VAL A 27 -5.465 3.311 1.741 1.00 0.00 O ATOM 354 CB VAL A 27 -7.643 1.387 0.765 1.00 0.00 C ATOM 355 CG1 VAL A 27 -7.077 1.005 -0.594 1.00 0.00 C ATOM 356 CG2 VAL A 27 -8.900 0.589 1.069 1.00 0.00 C ATOM 0 H VAL A 27 -7.653 2.402 3.220 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.283 0.155 1.901 1.00 0.00 H new ATOM 0 HB VAL A 27 -7.907 2.444 0.729 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -7.840 1.149 -1.359 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -6.215 1.633 -0.819 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -6.770 -0.041 -0.579 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.626 0.735 0.269 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -8.650 -0.469 1.143 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -9.327 0.928 2.013 1.00 0.00 H new ATOM 366 N GLY A 28 -4.302 1.477 1.184 1.00 0.00 N ATOM 367 CA GLY A 28 -3.107 2.215 0.866 1.00 0.00 C ATOM 368 C GLY A 28 -2.353 1.550 -0.256 1.00 0.00 C ATOM 369 O GLY A 28 -2.710 0.451 -0.675 1.00 0.00 O ATOM 0 H GLY A 28 -4.222 0.467 1.066 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -3.368 3.234 0.581 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -2.470 2.284 1.748 1.00 0.00 H new ATOM 373 N ILE A 29 -1.320 2.199 -0.742 1.00 0.00 N ATOM 374 CA ILE A 29 -0.521 1.652 -1.825 1.00 0.00 C ATOM 375 C ILE A 29 0.936 1.506 -1.422 1.00 0.00 C ATOM 376 O ILE A 29 1.509 2.371 -0.755 1.00 0.00 O ATOM 377 CB ILE A 29 -0.636 2.498 -3.117 1.00 0.00 C ATOM 378 CG1 ILE A 29 0.532 2.225 -4.073 1.00 0.00 C ATOM 379 CG2 ILE A 29 -0.726 3.982 -2.787 1.00 0.00 C ATOM 380 CD1 ILE A 29 0.364 2.856 -5.438 1.00 0.00 C ATOM 0 H ILE A 29 -1.009 3.110 -0.406 1.00 0.00 H new ATOM 0 HA ILE A 29 -0.923 0.661 -2.037 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.555 2.202 -3.623 1.00 0.00 H new ATOM 0 HG12 ILE A 29 1.453 2.596 -3.622 1.00 0.00 H new ATOM 0 HG13 ILE A 29 0.647 1.148 -4.193 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -0.806 4.556 -3.710 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.605 4.165 -2.169 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.169 4.289 -2.245 1.00 0.00 H new ATOM 0 HD11 ILE A 29 1.229 2.619 -6.057 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -0.538 2.467 -5.910 1.00 0.00 H new ATOM 0 HD13 ILE A 29 0.280 3.937 -5.331 1.00 0.00 H new ATOM 392 N CYS A 30 1.511 0.392 -1.826 1.00 0.00 N ATOM 393 CA CYS A 30 2.905 0.088 -1.535 1.00 0.00 C ATOM 394 C CYS A 30 3.816 0.805 -2.515 1.00 0.00 C ATOM 395 O CYS A 30 3.578 0.804 -3.726 1.00 0.00 O ATOM 396 CB CYS A 30 3.154 -1.415 -1.604 1.00 0.00 C ATOM 397 SG CYS A 30 1.868 -2.419 -0.793 1.00 0.00 S ATOM 0 H CYS A 30 1.030 -0.329 -2.364 1.00 0.00 H new ATOM 0 HA CYS A 30 3.125 0.433 -0.525 1.00 0.00 H new ATOM 0 HB2 CYS A 30 3.227 -1.713 -2.650 1.00 0.00 H new ATOM 0 HB3 CYS A 30 4.117 -1.635 -1.142 1.00 0.00 H new ATOM 402 N SER A 31 4.846 1.424 -1.979 1.00 0.00 N ATOM 403 CA SER A 31 5.805 2.158 -2.779 1.00 0.00 C ATOM 404 C SER A 31 7.126 1.392 -2.881 1.00 0.00 C ATOM 405 O SER A 31 7.183 0.205 -2.552 1.00 0.00 O ATOM 406 CB SER A 31 6.004 3.535 -2.158 1.00 0.00 C ATOM 407 OG SER A 31 4.800 3.973 -1.570 1.00 0.00 O ATOM 0 H SER A 31 5.043 1.433 -0.978 1.00 0.00 H new ATOM 0 HA SER A 31 5.428 2.276 -3.795 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.793 3.494 -1.407 1.00 0.00 H new ATOM 0 HB3 SER A 31 6.326 4.244 -2.920 1.00 0.00 H new ATOM 0 HG SER A 31 4.861 4.931 -1.374 1.00 0.00 H new ATOM 413 N SER A 32 8.171 2.075 -3.339 1.00 0.00 N ATOM 414 CA SER A 32 9.489 1.475 -3.511 1.00 0.00 C ATOM 415 C SER A 32 10.011 0.820 -2.235 1.00 0.00 C ATOM 416 O SER A 32 10.264 -0.386 -2.216 1.00 0.00 O ATOM 417 CB SER A 32 10.470 2.542 -3.993 1.00 0.00 C ATOM 418 OG SER A 32 9.918 3.268 -5.076 1.00 0.00 O ATOM 0 H SER A 32 8.127 3.060 -3.601 1.00 0.00 H new ATOM 0 HA SER A 32 9.395 0.683 -4.254 1.00 0.00 H new ATOM 0 HB2 SER A 32 10.708 3.222 -3.175 1.00 0.00 H new ATOM 0 HB3 SER A 32 11.405 2.073 -4.300 1.00 0.00 H new ATOM 0 HG SER A 32 9.910 2.704 -5.878 1.00 0.00 H new ATOM 424 N SER A 33 10.174 1.611 -1.184 1.00 0.00 N ATOM 425 CA SER A 33 10.681 1.118 0.082 1.00 0.00 C ATOM 426 C SER A 33 10.124 1.955 1.224 1.00 0.00 C ATOM 427 O SER A 33 10.341 1.599 2.399 1.00 0.00 O ATOM 428 CB SER A 33 12.213 1.152 0.091 1.00 0.00 C ATOM 429 OG SER A 33 12.740 0.400 -0.992 1.00 0.00 O ATOM 430 OXT SER A 33 9.456 2.971 0.933 1.00 0.00 O ATOM 0 H SER A 33 9.959 2.608 -1.188 1.00 0.00 H new ATOM 0 HA SER A 33 10.359 0.085 0.214 1.00 0.00 H new ATOM 0 HB2 SER A 33 12.559 2.184 0.026 1.00 0.00 H new ATOM 0 HB3 SER A 33 12.585 0.750 1.034 1.00 0.00 H new ATOM 0 HG SER A 33 13.719 0.436 -0.969 1.00 0.00 H new TER 436 SER A 33