USER MOD reduce.3.24.130724 H: found=0, std=0, add=348, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 350 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 41 SER OG : rot 32:sc= 1.29 USER MOD Set 1.2: A 43 THR OG1 : rot 118:sc= -0.3 USER MOD Set 2.1: A 25 TYR OH : rot 180:sc= -0.792 USER MOD Set 2.2: A 29 THR OG1 : rot 137:sc= 0.977 USER MOD Set 2.3: A 31 THR OG1 : rot 86:sc= 1.22 USER MOD Single : A 5 LYS NZ :NH3+ -161:sc= -0.0659 (180deg=-0.397) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0.0362 K(o=0.036,f=-4.1!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.076) USER MOD Single : A 21 ASN : amide:sc=-0.00281 X(o=-0.0028,f=-0.4) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN :FLIP amide:sc= -1.2 F(o=-5!,f=-1.2) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 10:sc= 1.09 USER MOD Single : A 45 ASN :FLIP amide:sc= -0.0946 F(o=-2.3!,f=-0.095) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 140:sc= -0.0809 (180deg=-0.521) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 60 N VAL A 4 8.325 0.445 2.947 1.00 0.00 N ATOM 61 CA VAL A 4 7.935 0.126 1.578 1.00 0.00 C ATOM 62 C VAL A 4 9.149 -0.395 0.807 1.00 0.00 C ATOM 63 O VAL A 4 10.281 0.006 1.088 1.00 0.00 O ATOM 64 CB VAL A 4 7.335 1.369 0.856 1.00 0.00 C ATOM 65 CG1 VAL A 4 6.897 1.011 -0.554 1.00 0.00 C ATOM 66 CG2 VAL A 4 6.156 1.943 1.640 1.00 0.00 C ATOM 0 HA VAL A 4 7.165 -0.645 1.611 1.00 0.00 H new ATOM 0 HB VAL A 4 8.114 2.129 0.800 1.00 0.00 H new ATOM 0 HG11 VAL A 4 6.481 1.893 -1.041 1.00 0.00 H new ATOM 0 HG12 VAL A 4 7.756 0.654 -1.122 1.00 0.00 H new ATOM 0 HG13 VAL A 4 6.139 0.228 -0.512 1.00 0.00 H new ATOM 0 HG21 VAL A 4 5.756 2.810 1.113 1.00 0.00 H new ATOM 0 HG22 VAL A 4 5.378 1.185 1.734 1.00 0.00 H new ATOM 0 HG23 VAL A 4 6.491 2.244 2.632 1.00 0.00 H new ATOM 76 N LYS A 5 8.929 -1.293 -0.151 1.00 0.00 N ATOM 77 CA LYS A 5 10.039 -1.838 -0.920 1.00 0.00 C ATOM 78 C LYS A 5 9.711 -1.902 -2.413 1.00 0.00 C ATOM 79 O LYS A 5 10.000 -0.965 -3.158 1.00 0.00 O ATOM 80 CB LYS A 5 10.432 -3.226 -0.391 1.00 0.00 C ATOM 81 CG LYS A 5 11.939 -3.441 -0.307 1.00 0.00 C ATOM 82 CD LYS A 5 12.599 -3.382 -1.682 1.00 0.00 C ATOM 83 CE LYS A 5 14.114 -3.277 -1.578 1.00 0.00 C ATOM 84 NZ LYS A 5 14.540 -2.001 -0.939 1.00 0.00 N ATOM 0 H LYS A 5 8.009 -1.652 -0.408 1.00 0.00 H new ATOM 0 HA LYS A 5 10.888 -1.166 -0.798 1.00 0.00 H new ATOM 0 HB2 LYS A 5 9.998 -3.365 0.599 1.00 0.00 H new ATOM 0 HB3 LYS A 5 10.000 -3.989 -1.039 1.00 0.00 H new ATOM 0 HG2 LYS A 5 12.379 -2.682 0.340 1.00 0.00 H new ATOM 0 HG3 LYS A 5 12.143 -4.408 0.153 1.00 0.00 H new ATOM 0 HD2 LYS A 5 12.335 -4.274 -2.251 1.00 0.00 H new ATOM 0 HD3 LYS A 5 12.212 -2.525 -2.234 1.00 0.00 H new ATOM 0 HE2 LYS A 5 14.497 -4.118 -1.000 1.00 0.00 H new ATOM 0 HE3 LYS A 5 14.552 -3.348 -2.574 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 15.537 -1.814 -1.168 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 13.951 -1.221 -1.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 14.430 -2.076 0.092 1.00 0.00 H new ATOM 98 N TYR A 6 9.134 -3.021 -2.844 1.00 0.00 N ATOM 99 CA TYR A 6 8.794 -3.227 -4.251 1.00 0.00 C ATOM 100 C TYR A 6 7.690 -2.277 -4.701 1.00 0.00 C ATOM 101 O TYR A 6 6.835 -1.883 -3.911 1.00 0.00 O ATOM 102 CB TYR A 6 8.375 -4.683 -4.483 1.00 0.00 C ATOM 103 CG TYR A 6 9.354 -5.696 -3.901 1.00 0.00 C ATOM 104 CD1 TYR A 6 10.713 -5.651 -4.213 1.00 0.00 C ATOM 105 CD2 TYR A 6 8.922 -6.696 -3.035 1.00 0.00 C ATOM 106 CE1 TYR A 6 11.597 -6.566 -3.681 1.00 0.00 C ATOM 107 CE2 TYR A 6 9.806 -7.615 -2.500 1.00 0.00 C ATOM 108 CZ TYR A 6 11.142 -7.545 -2.826 1.00 0.00 C ATOM 109 OH TYR A 6 12.034 -8.453 -2.300 1.00 0.00 O ATOM 0 H TYR A 6 8.891 -3.803 -2.236 1.00 0.00 H new ATOM 0 HA TYR A 6 9.680 -3.012 -4.848 1.00 0.00 H new ATOM 0 HB2 TYR A 6 7.392 -4.845 -4.042 1.00 0.00 H new ATOM 0 HB3 TYR A 6 8.276 -4.858 -5.554 1.00 0.00 H new ATOM 0 HD1 TYR A 6 11.079 -4.887 -4.883 1.00 0.00 H new ATOM 0 HD2 TYR A 6 7.875 -6.756 -2.776 1.00 0.00 H new ATOM 0 HE1 TYR A 6 12.646 -6.515 -3.935 1.00 0.00 H new ATOM 0 HE2 TYR A 6 9.450 -8.384 -1.830 1.00 0.00 H new ATOM 0 HH TYR A 6 11.558 -9.078 -1.715 1.00 0.00 H new ATOM 119 N GLY A 7 7.726 -1.921 -5.975 1.00 0.00 N ATOM 120 CA GLY A 7 6.740 -1.019 -6.545 1.00 0.00 C ATOM 121 C GLY A 7 7.376 0.238 -7.082 1.00 0.00 C ATOM 122 O GLY A 7 8.536 0.221 -7.495 1.00 0.00 O ATOM 0 H GLY A 7 8.432 -2.245 -6.636 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.204 -1.526 -7.347 1.00 0.00 H new ATOM 0 HA3 GLY A 7 6.004 -0.758 -5.785 1.00 0.00 H new ATOM 126 N ASN A 8 6.627 1.326 -7.091 1.00 0.00 N ATOM 127 CA ASN A 8 7.148 2.591 -7.603 1.00 0.00 C ATOM 128 C ASN A 8 7.175 3.675 -6.521 1.00 0.00 C ATOM 129 O ASN A 8 7.307 4.860 -6.825 1.00 0.00 O ATOM 130 CB ASN A 8 6.333 3.061 -8.820 1.00 0.00 C ATOM 131 CG ASN A 8 4.918 3.489 -8.476 1.00 0.00 C ATOM 132 OD1 ASN A 8 4.285 2.941 -7.575 1.00 0.00 O ATOM 133 ND2 ASN A 8 4.395 4.444 -9.234 1.00 0.00 N ATOM 0 H ASN A 8 5.665 1.365 -6.754 1.00 0.00 H new ATOM 0 HA ASN A 8 8.177 2.417 -7.918 1.00 0.00 H new ATOM 0 HB2 ASN A 8 6.851 3.895 -9.293 1.00 0.00 H new ATOM 0 HB3 ASN A 8 6.292 2.255 -9.552 1.00 0.00 H new ATOM 0 HD21 ASN A 8 3.434 4.749 -9.079 1.00 0.00 H new ATOM 0 HD22 ASN A 8 4.954 4.873 -9.971 1.00 0.00 H new ATOM 184 N TYR A 13 6.466 6.418 1.916 1.00 0.00 N ATOM 185 CA TYR A 13 6.015 5.681 3.077 1.00 0.00 C ATOM 186 C TYR A 13 4.553 5.265 2.932 1.00 0.00 C ATOM 187 O TYR A 13 3.831 5.791 2.088 1.00 0.00 O ATOM 188 CB TYR A 13 6.167 6.564 4.299 1.00 0.00 C ATOM 189 CG TYR A 13 5.424 7.863 4.179 1.00 0.00 C ATOM 190 CD1 TYR A 13 5.913 8.894 3.391 1.00 0.00 C ATOM 191 CD2 TYR A 13 4.222 8.041 4.837 1.00 0.00 C ATOM 192 CE1 TYR A 13 5.218 10.079 3.265 1.00 0.00 C ATOM 193 CE2 TYR A 13 3.520 9.222 4.722 1.00 0.00 C ATOM 194 CZ TYR A 13 4.021 10.237 3.935 1.00 0.00 C ATOM 195 OH TYR A 13 3.318 11.407 3.804 1.00 0.00 O ATOM 0 HA TYR A 13 6.616 4.777 3.177 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.808 6.026 5.176 1.00 0.00 H new ATOM 0 HB3 TYR A 13 7.225 6.770 4.462 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.850 8.768 2.869 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.827 7.244 5.450 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.607 10.876 2.648 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.584 9.351 5.245 1.00 0.00 H new ATOM 0 HH TYR A 13 2.498 11.357 4.338 1.00 0.00 H new ATOM 205 N CYS A 14 4.106 4.348 3.785 1.00 0.00 N ATOM 206 CA CYS A 14 2.723 3.912 3.762 1.00 0.00 C ATOM 207 C CYS A 14 1.855 4.951 4.455 1.00 0.00 C ATOM 208 O CYS A 14 2.072 5.271 5.628 1.00 0.00 O ATOM 209 CB CYS A 14 2.563 2.563 4.458 1.00 0.00 C ATOM 210 SG CYS A 14 3.360 1.160 3.612 1.00 0.00 S ATOM 0 H CYS A 14 4.682 3.897 4.496 1.00 0.00 H new ATOM 0 HA CYS A 14 2.412 3.800 2.723 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.972 2.640 5.465 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.499 2.349 4.562 1.00 0.00 H new ATOM 215 N LYS A 15 0.877 5.474 3.736 1.00 0.00 N ATOM 216 CA LYS A 15 -0.023 6.478 4.289 1.00 0.00 C ATOM 217 C LYS A 15 -1.161 5.785 5.014 1.00 0.00 C ATOM 218 O LYS A 15 -2.001 5.139 4.389 1.00 0.00 O ATOM 219 CB LYS A 15 -0.568 7.389 3.178 1.00 0.00 C ATOM 220 CG LYS A 15 -1.410 8.554 3.680 1.00 0.00 C ATOM 221 CD LYS A 15 -0.639 9.423 4.661 1.00 0.00 C ATOM 222 CE LYS A 15 -1.467 10.610 5.121 1.00 0.00 C ATOM 223 NZ LYS A 15 -1.684 11.600 4.031 1.00 0.00 N ATOM 0 H LYS A 15 0.684 5.222 2.767 1.00 0.00 H new ATOM 0 HA LYS A 15 0.527 7.102 4.994 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.270 7.783 2.603 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -1.169 6.789 2.495 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -1.734 9.160 2.834 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -2.310 8.172 4.162 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -0.345 8.826 5.525 1.00 0.00 H new ATOM 0 HD3 LYS A 15 0.279 9.778 4.192 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.431 10.258 5.487 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -0.967 11.097 5.958 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.119 12.459 4.424 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -0.771 11.842 3.595 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -2.314 11.191 3.311 1.00 0.00 H new ATOM 237 N PHE A 16 -1.175 5.899 6.333 1.00 0.00 N ATOM 238 CA PHE A 16 -2.204 5.259 7.138 1.00 0.00 C ATOM 239 C PHE A 16 -3.095 6.293 7.799 1.00 0.00 C ATOM 240 O PHE A 16 -2.614 7.190 8.491 1.00 0.00 O ATOM 241 CB PHE A 16 -1.563 4.363 8.200 1.00 0.00 C ATOM 242 CG PHE A 16 -0.829 3.181 7.626 1.00 0.00 C ATOM 243 CD1 PHE A 16 -1.085 2.743 6.336 1.00 0.00 C ATOM 244 CD2 PHE A 16 0.119 2.509 8.376 1.00 0.00 C ATOM 245 CE1 PHE A 16 -0.409 1.665 5.804 1.00 0.00 C ATOM 246 CE2 PHE A 16 0.803 1.427 7.850 1.00 0.00 C ATOM 247 CZ PHE A 16 0.542 1.000 6.560 1.00 0.00 C ATOM 0 H PHE A 16 -0.486 6.428 6.868 1.00 0.00 H new ATOM 0 HA PHE A 16 -2.819 4.646 6.479 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -0.869 4.957 8.795 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -2.338 4.005 8.878 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -1.825 3.254 5.738 1.00 0.00 H new ATOM 0 HD2 PHE A 16 0.328 2.833 9.385 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -0.621 1.339 4.797 1.00 0.00 H new ATOM 0 HE2 PHE A 16 1.542 0.915 8.448 1.00 0.00 H new ATOM 0 HZ PHE A 16 1.075 0.156 6.147 1.00 0.00 H new ATOM 257 N PRO A 17 -4.413 6.180 7.592 1.00 0.00 N ATOM 258 CA PRO A 17 -5.006 5.128 6.777 1.00 0.00 C ATOM 259 C PRO A 17 -5.178 5.543 5.315 1.00 0.00 C ATOM 260 O PRO A 17 -5.345 6.727 5.019 1.00 0.00 O ATOM 261 CB PRO A 17 -6.379 4.928 7.430 1.00 0.00 C ATOM 262 CG PRO A 17 -6.651 6.170 8.242 1.00 0.00 C ATOM 263 CD PRO A 17 -5.442 7.067 8.138 1.00 0.00 C ATOM 0 HA PRO A 17 -4.383 4.234 6.747 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -7.151 4.782 6.674 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -6.382 4.041 8.064 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -7.539 6.682 7.870 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -6.845 5.910 9.283 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.628 7.919 7.484 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -5.154 7.468 9.110 1.00 0.00 H new ATOM 271 N PHE A 18 -5.159 4.576 4.402 1.00 0.00 N ATOM 272 CA PHE A 18 -5.347 4.884 2.991 1.00 0.00 C ATOM 273 C PHE A 18 -6.696 4.356 2.525 1.00 0.00 C ATOM 274 O PHE A 18 -7.224 3.391 3.078 1.00 0.00 O ATOM 275 CB PHE A 18 -4.202 4.350 2.107 1.00 0.00 C ATOM 276 CG PHE A 18 -4.078 2.850 2.023 1.00 0.00 C ATOM 277 CD1 PHE A 18 -3.543 2.121 3.070 1.00 0.00 C ATOM 278 CD2 PHE A 18 -4.493 2.172 0.886 1.00 0.00 C ATOM 279 CE1 PHE A 18 -3.421 0.746 2.987 1.00 0.00 C ATOM 280 CE2 PHE A 18 -4.377 0.798 0.796 1.00 0.00 C ATOM 281 CZ PHE A 18 -3.839 0.081 1.848 1.00 0.00 C ATOM 0 H PHE A 18 -5.018 3.588 4.611 1.00 0.00 H new ATOM 0 HA PHE A 18 -5.329 5.969 2.884 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.335 4.741 1.098 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.261 4.752 2.483 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -3.216 2.632 3.964 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -4.913 2.726 0.059 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -2.999 0.191 3.812 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -4.706 0.285 -0.095 1.00 0.00 H new ATOM 0 HZ PHE A 18 -3.745 -0.993 1.781 1.00 0.00 H new ATOM 291 N LEU A 19 -7.260 5.018 1.532 1.00 0.00 N ATOM 292 CA LEU A 19 -8.561 4.656 0.997 1.00 0.00 C ATOM 293 C LEU A 19 -8.430 3.759 -0.229 1.00 0.00 C ATOM 294 O LEU A 19 -7.884 4.165 -1.258 1.00 0.00 O ATOM 295 CB LEU A 19 -9.328 5.922 0.622 1.00 0.00 C ATOM 296 CG LEU A 19 -10.815 5.724 0.334 1.00 0.00 C ATOM 297 CD1 LEU A 19 -11.564 5.425 1.617 1.00 0.00 C ATOM 298 CD2 LEU A 19 -11.388 6.958 -0.331 1.00 0.00 C ATOM 0 H LEU A 19 -6.830 5.821 1.073 1.00 0.00 H new ATOM 0 HA LEU A 19 -9.102 4.103 1.765 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -9.225 6.643 1.433 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -8.860 6.363 -0.258 1.00 0.00 H new ATOM 0 HG LEU A 19 -10.929 4.877 -0.342 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -12.622 5.286 1.397 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -11.165 4.516 2.068 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -11.444 6.257 2.311 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -12.448 6.804 -0.531 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -11.264 7.817 0.328 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -10.865 7.142 -1.269 1.00 0.00 H new ATOM 310 N PHE A 20 -8.946 2.546 -0.110 1.00 0.00 N ATOM 311 CA PHE A 20 -8.914 1.576 -1.198 1.00 0.00 C ATOM 312 C PHE A 20 -10.328 1.154 -1.554 1.00 0.00 C ATOM 313 O PHE A 20 -10.946 0.371 -0.826 1.00 0.00 O ATOM 314 CB PHE A 20 -8.134 0.334 -0.790 1.00 0.00 C ATOM 315 CG PHE A 20 -7.880 -0.617 -1.919 1.00 0.00 C ATOM 316 CD1 PHE A 20 -7.281 -0.207 -3.097 1.00 0.00 C ATOM 317 CD2 PHE A 20 -8.248 -1.941 -1.781 1.00 0.00 C ATOM 318 CE1 PHE A 20 -7.056 -1.114 -4.118 1.00 0.00 C ATOM 319 CE2 PHE A 20 -8.029 -2.852 -2.794 1.00 0.00 C ATOM 320 CZ PHE A 20 -7.429 -2.438 -3.966 1.00 0.00 C ATOM 0 H PHE A 20 -9.397 2.205 0.739 1.00 0.00 H new ATOM 0 HA PHE A 20 -8.430 2.046 -2.054 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -7.179 0.640 -0.363 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -8.682 -0.187 -0.005 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -6.988 0.825 -3.220 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -8.715 -2.269 -0.864 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -6.588 -0.788 -5.035 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -8.325 -3.883 -2.670 1.00 0.00 H new ATOM 0 HZ PHE A 20 -7.251 -3.145 -4.762 1.00 0.00 H new ATOM 330 N ASN A 21 -10.837 1.672 -2.663 1.00 0.00 N ATOM 331 CA ASN A 21 -12.189 1.355 -3.122 1.00 0.00 C ATOM 332 C ASN A 21 -13.236 1.660 -2.045 1.00 0.00 C ATOM 333 O ASN A 21 -14.260 0.983 -1.960 1.00 0.00 O ATOM 334 CB ASN A 21 -12.293 -0.114 -3.549 1.00 0.00 C ATOM 335 CG ASN A 21 -11.537 -0.407 -4.829 1.00 0.00 C ATOM 336 OD1 ASN A 21 -10.319 -0.229 -4.908 1.00 0.00 O ATOM 337 ND2 ASN A 21 -12.257 -0.873 -5.838 1.00 0.00 N ATOM 0 H ASN A 21 -10.332 2.319 -3.268 1.00 0.00 H new ATOM 0 HA ASN A 21 -12.392 1.989 -3.985 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -11.907 -0.748 -2.751 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -13.343 -0.375 -3.684 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -11.806 -1.100 -6.724 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -13.263 -1.005 -5.729 1.00 0.00 H new ATOM 344 N GLY A 22 -12.981 2.687 -1.237 1.00 0.00 N ATOM 345 CA GLY A 22 -13.923 3.067 -0.195 1.00 0.00 C ATOM 346 C GLY A 22 -13.645 2.432 1.158 1.00 0.00 C ATOM 347 O GLY A 22 -14.456 2.560 2.078 1.00 0.00 O ATOM 0 H GLY A 22 -12.140 3.262 -1.285 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -13.908 4.151 -0.085 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -14.929 2.793 -0.513 1.00 0.00 H new ATOM 351 N LYS A 23 -12.511 1.760 1.297 1.00 0.00 N ATOM 352 CA LYS A 23 -12.161 1.127 2.564 1.00 0.00 C ATOM 353 C LYS A 23 -10.822 1.647 3.064 1.00 0.00 C ATOM 354 O LYS A 23 -9.855 1.698 2.312 1.00 0.00 O ATOM 355 CB LYS A 23 -12.097 -0.393 2.404 1.00 0.00 C ATOM 356 CG LYS A 23 -12.050 -1.141 3.730 1.00 0.00 C ATOM 357 CD LYS A 23 -11.817 -2.632 3.542 1.00 0.00 C ATOM 358 CE LYS A 23 -12.885 -3.263 2.662 1.00 0.00 C ATOM 359 NZ LYS A 23 -12.759 -4.741 2.604 1.00 0.00 N ATOM 0 H LYS A 23 -11.821 1.639 0.555 1.00 0.00 H new ATOM 0 HA LYS A 23 -12.933 1.373 3.293 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -12.966 -0.728 1.837 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -11.215 -0.652 1.818 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -11.256 -0.727 4.351 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -12.987 -0.986 4.266 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -10.836 -2.793 3.095 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -11.809 -3.124 4.514 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -13.871 -2.998 3.043 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -12.812 -2.854 1.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -13.506 -5.129 1.994 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -11.828 -4.995 2.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -12.854 -5.135 3.562 1.00 0.00 H new ATOM 373 N GLU A 24 -10.767 2.031 4.329 1.00 0.00 N ATOM 374 CA GLU A 24 -9.533 2.547 4.908 1.00 0.00 C ATOM 375 C GLU A 24 -8.733 1.440 5.583 1.00 0.00 C ATOM 376 O GLU A 24 -9.278 0.646 6.352 1.00 0.00 O ATOM 377 CB GLU A 24 -9.844 3.641 5.923 1.00 0.00 C ATOM 378 CG GLU A 24 -10.586 4.821 5.341 1.00 0.00 C ATOM 379 CD GLU A 24 -10.967 5.813 6.405 1.00 0.00 C ATOM 380 OE1 GLU A 24 -11.721 5.429 7.318 1.00 0.00 O ATOM 381 OE2 GLU A 24 -10.500 6.964 6.344 1.00 0.00 O ATOM 0 H GLU A 24 -11.557 1.996 4.973 1.00 0.00 H new ATOM 0 HA GLU A 24 -8.934 2.961 4.097 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -10.437 3.215 6.732 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -8.910 3.992 6.362 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -9.963 5.310 4.592 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -11.483 4.472 4.830 1.00 0.00 H new ATOM 388 N TYR A 25 -7.437 1.403 5.306 1.00 0.00 N ATOM 389 CA TYR A 25 -6.560 0.405 5.898 1.00 0.00 C ATOM 390 C TYR A 25 -5.544 1.075 6.801 1.00 0.00 C ATOM 391 O TYR A 25 -4.917 2.062 6.416 1.00 0.00 O ATOM 392 CB TYR A 25 -5.845 -0.404 4.818 1.00 0.00 C ATOM 393 CG TYR A 25 -6.776 -1.217 3.950 1.00 0.00 C ATOM 394 CD1 TYR A 25 -7.496 -0.612 2.932 1.00 0.00 C ATOM 395 CD2 TYR A 25 -6.950 -2.580 4.159 1.00 0.00 C ATOM 396 CE1 TYR A 25 -8.363 -1.337 2.137 1.00 0.00 C ATOM 397 CE2 TYR A 25 -7.816 -3.315 3.364 1.00 0.00 C ATOM 398 CZ TYR A 25 -8.518 -2.685 2.355 1.00 0.00 C ATOM 399 OH TYR A 25 -9.382 -3.407 1.563 1.00 0.00 O ATOM 0 H TYR A 25 -6.970 2.054 4.674 1.00 0.00 H new ATOM 0 HA TYR A 25 -7.171 -0.277 6.489 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -5.274 0.276 4.185 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -5.128 -1.074 5.293 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.377 0.447 2.757 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -6.404 -3.072 4.950 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -8.916 -0.847 1.349 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -7.941 -4.374 3.533 1.00 0.00 H new ATOM 0 HH TYR A 25 -9.377 -4.346 1.845 1.00 0.00 H new ATOM 409 N ASN A 26 -5.382 0.541 8.000 1.00 0.00 N ATOM 410 CA ASN A 26 -4.430 1.097 8.951 1.00 0.00 C ATOM 411 C ASN A 26 -3.108 0.355 8.845 1.00 0.00 C ATOM 412 O ASN A 26 -2.169 0.622 9.589 1.00 0.00 O ATOM 413 CB ASN A 26 -4.963 1.009 10.387 1.00 0.00 C ATOM 414 CG ASN A 26 -6.195 1.868 10.637 1.00 0.00 C ATOM 415 OD1 ASN A 26 -6.726 2.481 9.589 1.00 0.00 O flip ATOM 416 ND2 ASN A 26 -6.667 1.972 11.766 1.00 0.00 N flip ATOM 0 H ASN A 26 -5.894 -0.273 8.338 1.00 0.00 H new ATOM 0 HA ASN A 26 -4.281 2.149 8.709 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -5.204 -0.030 10.613 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -4.175 1.311 11.077 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -6.230 1.485 12.548 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -7.496 2.546 11.921 1.00 0.00 H new ATOM 423 N SER A 27 -3.054 -0.576 7.906 1.00 0.00 N ATOM 424 CA SER A 27 -1.862 -1.372 7.666 1.00 0.00 C ATOM 425 C SER A 27 -1.842 -1.829 6.211 1.00 0.00 C ATOM 426 O SER A 27 -2.695 -1.424 5.418 1.00 0.00 O ATOM 427 CB SER A 27 -1.826 -2.579 8.613 1.00 0.00 C ATOM 428 OG SER A 27 -3.049 -3.299 8.581 1.00 0.00 O ATOM 0 H SER A 27 -3.835 -0.801 7.289 1.00 0.00 H new ATOM 0 HA SER A 27 -0.978 -0.765 7.860 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.006 -3.240 8.332 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.628 -2.240 9.630 1.00 0.00 H new ATOM 0 HG SER A 27 -2.995 -4.063 9.193 1.00 0.00 H new ATOM 434 N CYS A 28 -0.885 -2.671 5.858 1.00 0.00 N ATOM 435 CA CYS A 28 -0.793 -3.172 4.496 1.00 0.00 C ATOM 436 C CYS A 28 -1.779 -4.321 4.303 1.00 0.00 C ATOM 437 O CYS A 28 -2.051 -5.078 5.240 1.00 0.00 O ATOM 438 CB CYS A 28 0.641 -3.614 4.193 1.00 0.00 C ATOM 439 SG CYS A 28 1.882 -2.316 4.531 1.00 0.00 S ATOM 0 H CYS A 28 -0.165 -3.020 6.490 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.053 -2.377 3.797 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.876 -4.496 4.789 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.710 -3.909 3.146 1.00 0.00 H new ATOM 444 N THR A 29 -2.337 -4.439 3.105 1.00 0.00 N ATOM 445 CA THR A 29 -3.313 -5.482 2.822 1.00 0.00 C ATOM 446 C THR A 29 -2.949 -6.243 1.552 1.00 0.00 C ATOM 447 O THR A 29 -2.093 -5.804 0.788 1.00 0.00 O ATOM 448 CB THR A 29 -4.712 -4.857 2.696 1.00 0.00 C ATOM 449 OG1 THR A 29 -5.706 -5.855 2.516 1.00 0.00 O ATOM 450 CG2 THR A 29 -4.839 -3.866 1.552 1.00 0.00 C ATOM 0 H THR A 29 -2.131 -3.827 2.316 1.00 0.00 H new ATOM 0 HA THR A 29 -3.312 -6.195 3.646 1.00 0.00 H new ATOM 0 HB THR A 29 -4.860 -4.320 3.633 1.00 0.00 H new ATOM 0 HG1 THR A 29 -6.484 -5.646 3.074 1.00 0.00 H new ATOM 0 HG21 THR A 29 -5.853 -3.467 1.527 1.00 0.00 H new ATOM 0 HG22 THR A 29 -4.132 -3.049 1.698 1.00 0.00 H new ATOM 0 HG23 THR A 29 -4.623 -4.369 0.609 1.00 0.00 H new ATOM 458 N ASP A 30 -3.610 -7.376 1.331 1.00 0.00 N ATOM 459 CA ASP A 30 -3.370 -8.190 0.144 1.00 0.00 C ATOM 460 C ASP A 30 -4.523 -8.032 -0.829 1.00 0.00 C ATOM 461 O ASP A 30 -4.570 -8.688 -1.871 1.00 0.00 O ATOM 462 CB ASP A 30 -3.216 -9.665 0.489 1.00 0.00 C ATOM 463 CG ASP A 30 -3.105 -9.950 1.969 1.00 0.00 C ATOM 464 OD1 ASP A 30 -2.014 -9.768 2.535 1.00 0.00 O ATOM 465 OD2 ASP A 30 -4.122 -10.340 2.573 1.00 0.00 O ATOM 0 H ASP A 30 -4.318 -7.752 1.961 1.00 0.00 H new ATOM 0 HA ASP A 30 -2.440 -7.844 -0.306 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -4.071 -10.211 0.089 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -2.328 -10.052 -0.011 1.00 0.00 H new ATOM 470 N THR A 31 -5.462 -7.169 -0.461 1.00 0.00 N ATOM 471 CA THR A 31 -6.645 -6.908 -1.269 1.00 0.00 C ATOM 472 C THR A 31 -6.248 -6.345 -2.623 1.00 0.00 C ATOM 473 O THR A 31 -5.340 -5.526 -2.718 1.00 0.00 O ATOM 474 CB THR A 31 -7.555 -5.917 -0.546 1.00 0.00 C ATOM 475 OG1 THR A 31 -7.759 -6.303 0.803 1.00 0.00 O ATOM 476 CG2 THR A 31 -8.921 -5.762 -1.185 1.00 0.00 C ATOM 0 H THR A 31 -5.424 -6.631 0.405 1.00 0.00 H new ATOM 0 HA THR A 31 -7.179 -7.846 -1.422 1.00 0.00 H new ATOM 0 HB THR A 31 -7.032 -4.963 -0.612 1.00 0.00 H new ATOM 0 HG1 THR A 31 -7.029 -5.956 1.357 1.00 0.00 H new ATOM 0 HG21 THR A 31 -9.509 -5.043 -0.616 1.00 0.00 H new ATOM 0 HG22 THR A 31 -8.805 -5.407 -2.209 1.00 0.00 H new ATOM 0 HG23 THR A 31 -9.432 -6.725 -1.190 1.00 0.00 H new ATOM 484 N GLY A 32 -6.924 -6.794 -3.669 1.00 0.00 N ATOM 485 CA GLY A 32 -6.616 -6.330 -5.002 1.00 0.00 C ATOM 486 C GLY A 32 -5.461 -7.098 -5.609 1.00 0.00 C ATOM 487 O GLY A 32 -5.252 -7.078 -6.823 1.00 0.00 O ATOM 0 H GLY A 32 -7.683 -7.474 -3.617 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -7.496 -6.435 -5.636 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -6.371 -5.268 -4.970 1.00 0.00 H new ATOM 491 N ARG A 33 -4.707 -7.778 -4.753 1.00 0.00 N ATOM 492 CA ARG A 33 -3.568 -8.570 -5.185 1.00 0.00 C ATOM 493 C ARG A 33 -3.949 -10.038 -5.257 1.00 0.00 C ATOM 494 O ARG A 33 -4.589 -10.567 -4.348 1.00 0.00 O ATOM 495 CB ARG A 33 -2.396 -8.388 -4.215 1.00 0.00 C ATOM 496 CG ARG A 33 -1.816 -6.982 -4.195 1.00 0.00 C ATOM 497 CD ARG A 33 -1.276 -6.554 -5.559 1.00 0.00 C ATOM 498 NE ARG A 33 -0.269 -7.479 -6.085 1.00 0.00 N ATOM 499 CZ ARG A 33 0.512 -7.208 -7.126 1.00 0.00 C ATOM 500 NH1 ARG A 33 0.446 -6.023 -7.721 1.00 0.00 N ATOM 501 NH2 ARG A 33 1.342 -8.134 -7.576 1.00 0.00 N ATOM 0 H ARG A 33 -4.869 -7.794 -3.746 1.00 0.00 H new ATOM 0 HA ARG A 33 -3.265 -8.230 -6.175 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -2.728 -8.646 -3.209 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -1.606 -9.091 -4.481 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.585 -6.279 -3.875 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -1.014 -6.933 -3.458 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -2.102 -6.483 -6.266 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.841 -5.558 -5.476 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.161 -8.383 -5.626 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.206 -5.317 -7.380 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.047 -5.819 -8.519 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.379 -9.048 -7.125 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.945 -7.934 -8.374 1.00 0.00 H new ATOM 515 N SER A 34 -3.557 -10.689 -6.332 1.00 0.00 N ATOM 516 CA SER A 34 -3.860 -12.096 -6.511 1.00 0.00 C ATOM 517 C SER A 34 -2.815 -12.967 -5.822 1.00 0.00 C ATOM 518 O SER A 34 -3.061 -14.139 -5.537 1.00 0.00 O ATOM 519 CB SER A 34 -3.924 -12.421 -8.001 1.00 0.00 C ATOM 520 OG SER A 34 -4.774 -11.505 -8.680 1.00 0.00 O ATOM 0 H SER A 34 -3.028 -10.268 -7.096 1.00 0.00 H new ATOM 0 HA SER A 34 -4.828 -12.307 -6.056 1.00 0.00 H new ATOM 0 HB2 SER A 34 -2.923 -12.382 -8.430 1.00 0.00 H new ATOM 0 HB3 SER A 34 -4.291 -13.438 -8.141 1.00 0.00 H new ATOM 0 HG SER A 34 -4.801 -11.729 -9.634 1.00 0.00 H new ATOM 526 N ASP A 35 -1.637 -12.397 -5.572 1.00 0.00 N ATOM 527 CA ASP A 35 -0.556 -13.138 -4.945 1.00 0.00 C ATOM 528 C ASP A 35 -0.577 -13.046 -3.428 1.00 0.00 C ATOM 529 O ASP A 35 0.339 -13.534 -2.768 1.00 0.00 O ATOM 530 CB ASP A 35 0.795 -12.645 -5.445 1.00 0.00 C ATOM 531 CG ASP A 35 0.722 -11.730 -6.650 1.00 0.00 C ATOM 532 OD1 ASP A 35 0.233 -10.588 -6.503 1.00 0.00 O ATOM 533 OD2 ASP A 35 1.163 -12.144 -7.740 1.00 0.00 O ATOM 0 H ASP A 35 -1.412 -11.427 -5.795 1.00 0.00 H new ATOM 0 HA ASP A 35 -0.707 -14.181 -5.223 1.00 0.00 H new ATOM 0 HB2 ASP A 35 1.298 -12.118 -4.634 1.00 0.00 H new ATOM 0 HB3 ASP A 35 1.412 -13.508 -5.696 1.00 0.00 H new ATOM 538 N GLY A 36 -1.601 -12.413 -2.884 1.00 0.00 N ATOM 539 CA GLY A 36 -1.696 -12.255 -1.445 1.00 0.00 C ATOM 540 C GLY A 36 -0.500 -11.512 -0.879 1.00 0.00 C ATOM 541 O GLY A 36 0.044 -11.895 0.155 1.00 0.00 O ATOM 0 H GLY A 36 -2.372 -12.004 -3.412 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -2.610 -11.714 -1.198 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -1.770 -13.236 -0.976 1.00 0.00 H new ATOM 545 N PHE A 37 -0.068 -10.460 -1.570 1.00 0.00 N ATOM 546 CA PHE A 37 1.084 -9.686 -1.131 1.00 0.00 C ATOM 547 C PHE A 37 0.626 -8.434 -0.398 1.00 0.00 C ATOM 548 O PHE A 37 -0.357 -7.807 -0.789 1.00 0.00 O ATOM 549 CB PHE A 37 1.953 -9.306 -2.328 1.00 0.00 C ATOM 550 CG PHE A 37 3.428 -9.373 -2.047 1.00 0.00 C ATOM 551 CD1 PHE A 37 3.993 -8.636 -1.016 1.00 0.00 C ATOM 552 CD2 PHE A 37 4.252 -10.173 -2.822 1.00 0.00 C ATOM 553 CE1 PHE A 37 5.348 -8.696 -0.764 1.00 0.00 C ATOM 554 CE2 PHE A 37 5.611 -10.238 -2.573 1.00 0.00 C ATOM 555 CZ PHE A 37 6.160 -9.498 -1.544 1.00 0.00 C ATOM 0 H PHE A 37 -0.498 -10.127 -2.433 1.00 0.00 H new ATOM 0 HA PHE A 37 1.676 -10.296 -0.449 1.00 0.00 H new ATOM 0 HB2 PHE A 37 1.720 -9.970 -3.161 1.00 0.00 H new ATOM 0 HB3 PHE A 37 1.698 -8.295 -2.645 1.00 0.00 H new ATOM 0 HD1 PHE A 37 3.364 -8.007 -0.403 1.00 0.00 H new ATOM 0 HD2 PHE A 37 3.829 -10.752 -3.629 1.00 0.00 H new ATOM 0 HE1 PHE A 37 5.774 -8.117 0.042 1.00 0.00 H new ATOM 0 HE2 PHE A 37 6.243 -10.867 -3.183 1.00 0.00 H new ATOM 0 HZ PHE A 37 7.221 -9.546 -1.349 1.00 0.00 H new ATOM 565 N LEU A 38 1.342 -8.078 0.659 1.00 0.00 N ATOM 566 CA LEU A 38 1.006 -6.903 1.454 1.00 0.00 C ATOM 567 C LEU A 38 1.478 -5.636 0.758 1.00 0.00 C ATOM 568 O LEU A 38 2.660 -5.497 0.456 1.00 0.00 O ATOM 569 CB LEU A 38 1.661 -6.981 2.838 1.00 0.00 C ATOM 570 CG LEU A 38 1.056 -7.973 3.841 1.00 0.00 C ATOM 571 CD1 LEU A 38 -0.402 -7.665 4.093 1.00 0.00 C ATOM 572 CD2 LEU A 38 1.219 -9.403 3.366 1.00 0.00 C ATOM 0 H LEU A 38 2.162 -8.587 0.988 1.00 0.00 H new ATOM 0 HA LEU A 38 -0.078 -6.877 1.566 1.00 0.00 H new ATOM 0 HB2 LEU A 38 2.712 -7.236 2.701 1.00 0.00 H new ATOM 0 HB3 LEU A 38 1.630 -5.987 3.284 1.00 0.00 H new ATOM 0 HG LEU A 38 1.599 -7.863 4.780 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -0.807 -8.382 4.807 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -0.496 -6.657 4.498 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -0.955 -7.733 3.156 1.00 0.00 H new ATOM 0 HD21 LEU A 38 0.781 -10.082 4.098 1.00 0.00 H new ATOM 0 HD22 LEU A 38 0.715 -9.528 2.408 1.00 0.00 H new ATOM 0 HD23 LEU A 38 2.279 -9.629 3.251 1.00 0.00 H new ATOM 584 N TRP A 39 0.561 -4.713 0.512 1.00 0.00 N ATOM 585 CA TRP A 39 0.912 -3.461 -0.135 1.00 0.00 C ATOM 586 C TRP A 39 0.236 -2.294 0.562 1.00 0.00 C ATOM 587 O TRP A 39 -0.637 -2.479 1.413 1.00 0.00 O ATOM 588 CB TRP A 39 0.531 -3.464 -1.621 1.00 0.00 C ATOM 589 CG TRP A 39 -0.940 -3.519 -1.882 1.00 0.00 C ATOM 590 CD1 TRP A 39 -1.733 -4.626 -1.876 1.00 0.00 C ATOM 591 CD2 TRP A 39 -1.799 -2.412 -2.181 1.00 0.00 C ATOM 592 NE1 TRP A 39 -3.027 -4.277 -2.157 1.00 0.00 N ATOM 593 CE2 TRP A 39 -3.094 -2.925 -2.348 1.00 0.00 C ATOM 594 CE3 TRP A 39 -1.597 -1.036 -2.320 1.00 0.00 C ATOM 595 CZ2 TRP A 39 -4.178 -2.113 -2.656 1.00 0.00 C ATOM 596 CZ3 TRP A 39 -2.676 -0.233 -2.628 1.00 0.00 C ATOM 597 CH2 TRP A 39 -3.950 -0.775 -2.790 1.00 0.00 C ATOM 0 H TRP A 39 -0.426 -4.807 0.750 1.00 0.00 H new ATOM 0 HA TRP A 39 1.994 -3.351 -0.061 1.00 0.00 H new ATOM 0 HB2 TRP A 39 0.937 -2.568 -2.089 1.00 0.00 H new ATOM 0 HB3 TRP A 39 1.005 -4.319 -2.103 1.00 0.00 H new ATOM 0 HD1 TRP A 39 -1.392 -5.631 -1.679 1.00 0.00 H new ATOM 0 HE1 TRP A 39 -3.815 -4.922 -2.215 1.00 0.00 H new ATOM 0 HE3 TRP A 39 -0.614 -0.609 -2.189 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 -5.167 -2.527 -2.785 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 -2.531 0.831 -2.745 1.00 0.00 H new ATOM 0 HH2 TRP A 39 -4.776 -0.120 -3.027 1.00 0.00 H new ATOM 608 N CYS A 40 0.641 -1.094 0.195 1.00 0.00 N ATOM 609 CA CYS A 40 0.082 0.114 0.766 1.00 0.00 C ATOM 610 C CYS A 40 0.224 1.249 -0.235 1.00 0.00 C ATOM 611 O CYS A 40 0.884 1.093 -1.261 1.00 0.00 O ATOM 612 CB CYS A 40 0.825 0.475 2.054 1.00 0.00 C ATOM 613 SG CYS A 40 2.504 1.132 1.771 1.00 0.00 S ATOM 0 H CYS A 40 1.364 -0.930 -0.505 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.971 -0.048 0.996 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.243 1.214 2.604 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.893 -0.411 2.685 1.00 0.00 H new ATOM 618 N SER A 41 -0.363 2.388 0.072 1.00 0.00 N ATOM 619 CA SER A 41 -0.255 3.540 -0.802 1.00 0.00 C ATOM 620 C SER A 41 0.460 4.657 -0.060 1.00 0.00 C ATOM 621 O SER A 41 0.514 4.654 1.169 1.00 0.00 O ATOM 622 CB SER A 41 -1.635 4.015 -1.265 1.00 0.00 C ATOM 623 OG SER A 41 -1.526 5.045 -2.234 1.00 0.00 O ATOM 0 H SER A 41 -0.917 2.541 0.915 1.00 0.00 H new ATOM 0 HA SER A 41 0.313 3.258 -1.689 1.00 0.00 H new ATOM 0 HB2 SER A 41 -2.189 3.175 -1.684 1.00 0.00 H new ATOM 0 HB3 SER A 41 -2.204 4.377 -0.409 1.00 0.00 H new ATOM 0 HG SER A 41 -0.712 4.911 -2.764 1.00 0.00 H new ATOM 629 N THR A 42 0.993 5.608 -0.803 1.00 0.00 N ATOM 630 CA THR A 42 1.690 6.738 -0.206 1.00 0.00 C ATOM 631 C THR A 42 0.712 7.887 -0.022 1.00 0.00 C ATOM 632 O THR A 42 1.019 8.909 0.595 1.00 0.00 O ATOM 633 CB THR A 42 2.847 7.173 -1.102 1.00 0.00 C ATOM 634 OG1 THR A 42 3.544 6.046 -1.604 1.00 0.00 O ATOM 635 CG2 THR A 42 3.855 8.059 -0.396 1.00 0.00 C ATOM 0 H THR A 42 0.958 5.623 -1.822 1.00 0.00 H new ATOM 0 HA THR A 42 2.093 6.445 0.763 1.00 0.00 H new ATOM 0 HB THR A 42 2.387 7.745 -1.908 1.00 0.00 H new ATOM 0 HG1 THR A 42 4.280 6.345 -2.177 1.00 0.00 H new ATOM 0 HG21 THR A 42 4.650 8.331 -1.091 1.00 0.00 H new ATOM 0 HG22 THR A 42 3.359 8.962 -0.040 1.00 0.00 H new ATOM 0 HG23 THR A 42 4.281 7.522 0.451 1.00 0.00 H new ATOM 643 N THR A 43 -0.474 7.709 -0.581 1.00 0.00 N ATOM 644 CA THR A 43 -1.518 8.711 -0.513 1.00 0.00 C ATOM 645 C THR A 43 -2.776 8.124 0.109 1.00 0.00 C ATOM 646 O THR A 43 -2.839 6.924 0.381 1.00 0.00 O ATOM 647 CB THR A 43 -1.812 9.221 -1.923 1.00 0.00 C ATOM 648 OG1 THR A 43 -2.104 8.140 -2.796 1.00 0.00 O ATOM 649 CG2 THR A 43 -0.660 9.986 -2.534 1.00 0.00 C ATOM 0 H THR A 43 -0.737 6.867 -1.093 1.00 0.00 H new ATOM 0 HA THR A 43 -1.185 9.540 0.112 1.00 0.00 H new ATOM 0 HB THR A 43 -2.664 9.892 -1.813 1.00 0.00 H new ATOM 0 HG1 THR A 43 -3.019 8.232 -3.136 1.00 0.00 H new ATOM 0 HG21 THR A 43 -0.935 10.320 -3.535 1.00 0.00 H new ATOM 0 HG22 THR A 43 -0.428 10.852 -1.914 1.00 0.00 H new ATOM 0 HG23 THR A 43 0.215 9.339 -2.595 1.00 0.00 H new ATOM 657 N TYR A 44 -3.779 8.966 0.316 1.00 0.00 N ATOM 658 CA TYR A 44 -5.037 8.516 0.883 1.00 0.00 C ATOM 659 C TYR A 44 -5.830 7.765 -0.181 1.00 0.00 C ATOM 660 O TYR A 44 -5.916 6.542 -0.150 1.00 0.00 O ATOM 661 CB TYR A 44 -5.839 9.709 1.417 1.00 0.00 C ATOM 662 CG TYR A 44 -7.145 9.329 2.083 1.00 0.00 C ATOM 663 CD1 TYR A 44 -7.170 8.484 3.191 1.00 0.00 C ATOM 664 CD2 TYR A 44 -8.355 9.817 1.608 1.00 0.00 C ATOM 665 CE1 TYR A 44 -8.362 8.141 3.798 1.00 0.00 C ATOM 666 CE2 TYR A 44 -9.549 9.477 2.212 1.00 0.00 C ATOM 667 CZ TYR A 44 -9.548 8.640 3.305 1.00 0.00 C ATOM 668 OH TYR A 44 -10.737 8.303 3.907 1.00 0.00 O ATOM 0 H TYR A 44 -3.744 9.962 0.099 1.00 0.00 H new ATOM 0 HA TYR A 44 -4.838 7.844 1.718 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -5.224 10.255 2.133 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -6.049 10.390 0.592 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -6.243 8.091 3.581 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -8.362 10.474 0.751 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -8.365 7.484 4.655 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -10.481 9.866 1.828 1.00 0.00 H new ATOM 0 HH TYR A 44 -10.556 7.839 4.751 1.00 0.00 H new ATOM 678 N ASN A 45 -6.381 8.499 -1.138 1.00 0.00 N ATOM 679 CA ASN A 45 -7.140 7.886 -2.221 1.00 0.00 C ATOM 680 C ASN A 45 -6.164 7.278 -3.229 1.00 0.00 C ATOM 681 O ASN A 45 -5.491 8.007 -3.959 1.00 0.00 O ATOM 682 CB ASN A 45 -8.043 8.939 -2.891 1.00 0.00 C ATOM 683 CG ASN A 45 -9.088 8.399 -3.826 1.00 0.00 C ATOM 684 OD1 ASN A 45 -8.963 7.171 -4.258 1.00 0.00 O flip ATOM 685 ND2 ASN A 45 -10.016 9.117 -4.194 1.00 0.00 N flip ATOM 0 H ASN A 45 -6.318 9.516 -1.187 1.00 0.00 H new ATOM 0 HA ASN A 45 -7.780 7.096 -1.828 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -8.542 9.513 -2.110 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -7.411 9.634 -3.444 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -10.092 10.072 -3.843 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -10.709 8.758 -4.850 1.00 0.00 H new ATOM 692 N PHE A 46 -6.075 5.948 -3.241 1.00 0.00 N ATOM 693 CA PHE A 46 -5.161 5.235 -4.137 1.00 0.00 C ATOM 694 C PHE A 46 -5.418 5.586 -5.603 1.00 0.00 C ATOM 695 O PHE A 46 -4.486 5.852 -6.353 1.00 0.00 O ATOM 696 CB PHE A 46 -5.301 3.718 -3.945 1.00 0.00 C ATOM 697 CG PHE A 46 -4.266 2.908 -4.695 1.00 0.00 C ATOM 698 CD1 PHE A 46 -2.984 3.404 -4.917 1.00 0.00 C ATOM 699 CD2 PHE A 46 -4.568 1.641 -5.172 1.00 0.00 C ATOM 700 CE1 PHE A 46 -2.044 2.659 -5.596 1.00 0.00 C ATOM 701 CE2 PHE A 46 -3.627 0.894 -5.854 1.00 0.00 C ATOM 702 CZ PHE A 46 -2.367 1.403 -6.067 1.00 0.00 C ATOM 0 H PHE A 46 -6.627 5.339 -2.637 1.00 0.00 H new ATOM 0 HA PHE A 46 -4.148 5.547 -3.882 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -5.228 3.488 -2.882 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -6.295 3.410 -4.270 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -2.723 4.386 -4.552 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -5.554 1.232 -5.008 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -1.054 3.059 -5.759 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -3.881 -0.090 -6.220 1.00 0.00 H new ATOM 0 HZ PHE A 46 -1.632 0.820 -6.602 1.00 0.00 H new ATOM 712 N GLU A 47 -6.685 5.556 -6.000 1.00 0.00 N ATOM 713 CA GLU A 47 -7.087 5.841 -7.379 1.00 0.00 C ATOM 714 C GLU A 47 -6.642 7.231 -7.845 1.00 0.00 C ATOM 715 O GLU A 47 -6.224 7.408 -8.991 1.00 0.00 O ATOM 716 CB GLU A 47 -8.609 5.731 -7.481 1.00 0.00 C ATOM 717 CG GLU A 47 -9.126 5.477 -8.885 1.00 0.00 C ATOM 718 CD GLU A 47 -10.627 5.364 -8.922 1.00 0.00 C ATOM 719 OE1 GLU A 47 -11.175 4.516 -8.189 1.00 0.00 O ATOM 720 OE2 GLU A 47 -11.263 6.125 -9.673 1.00 0.00 O ATOM 0 H GLU A 47 -7.463 5.334 -5.379 1.00 0.00 H new ATOM 0 HA GLU A 47 -6.598 5.113 -8.027 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -8.947 4.924 -6.831 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -9.054 6.652 -7.104 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -8.807 6.287 -9.541 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -8.684 4.560 -9.274 1.00 0.00 H new ATOM 727 N LYS A 48 -6.770 8.207 -6.954 1.00 0.00 N ATOM 728 CA LYS A 48 -6.424 9.596 -7.260 1.00 0.00 C ATOM 729 C LYS A 48 -4.947 9.778 -7.616 1.00 0.00 C ATOM 730 O LYS A 48 -4.617 10.504 -8.557 1.00 0.00 O ATOM 731 CB LYS A 48 -6.819 10.502 -6.076 1.00 0.00 C ATOM 732 CG LYS A 48 -6.160 11.886 -6.045 1.00 0.00 C ATOM 733 CD LYS A 48 -6.684 12.709 -4.880 1.00 0.00 C ATOM 734 CE LYS A 48 -5.950 14.036 -4.755 1.00 0.00 C ATOM 735 NZ LYS A 48 -6.538 14.903 -3.701 1.00 0.00 N ATOM 0 H LYS A 48 -7.114 8.063 -6.005 1.00 0.00 H new ATOM 0 HA LYS A 48 -6.988 9.885 -8.147 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -7.901 10.636 -6.091 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -6.575 9.983 -5.149 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -5.079 11.777 -5.961 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -6.356 12.408 -6.982 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -7.750 12.894 -5.015 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -6.573 12.143 -3.955 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -4.901 13.849 -4.526 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -5.980 14.558 -5.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -6.007 15.796 -3.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -7.532 15.104 -3.931 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -6.486 14.417 -2.783 1.00 0.00 H new ATOM 749 N ASP A 49 -4.055 9.143 -6.867 1.00 0.00 N ATOM 750 CA ASP A 49 -2.627 9.277 -7.131 1.00 0.00 C ATOM 751 C ASP A 49 -2.065 8.056 -7.855 1.00 0.00 C ATOM 752 O ASP A 49 -1.646 8.160 -9.010 1.00 0.00 O ATOM 753 CB ASP A 49 -1.877 9.563 -5.837 1.00 0.00 C ATOM 754 CG ASP A 49 -1.949 11.028 -5.484 1.00 0.00 C ATOM 755 OD1 ASP A 49 -1.320 11.841 -6.191 1.00 0.00 O ATOM 756 OD2 ASP A 49 -2.648 11.379 -4.518 1.00 0.00 O ATOM 0 H ASP A 49 -4.290 8.537 -6.081 1.00 0.00 H new ATOM 0 HA ASP A 49 -2.484 10.125 -7.801 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -2.301 8.969 -5.028 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -0.835 9.261 -5.942 1.00 0.00 H new ATOM 761 N GLY A 50 -2.086 6.899 -7.205 1.00 0.00 N ATOM 762 CA GLY A 50 -1.607 5.692 -7.853 1.00 0.00 C ATOM 763 C GLY A 50 -0.264 5.190 -7.349 1.00 0.00 C ATOM 764 O GLY A 50 0.278 4.230 -7.898 1.00 0.00 O ATOM 0 H GLY A 50 -2.422 6.774 -6.250 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -2.348 4.904 -7.717 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -1.531 5.877 -8.925 1.00 0.00 H new ATOM 768 N LYS A 51 0.276 5.812 -6.308 1.00 0.00 N ATOM 769 CA LYS A 51 1.561 5.375 -5.756 1.00 0.00 C ATOM 770 C LYS A 51 1.357 4.217 -4.787 1.00 0.00 C ATOM 771 O LYS A 51 0.535 4.307 -3.873 1.00 0.00 O ATOM 772 CB LYS A 51 2.276 6.520 -5.041 1.00 0.00 C ATOM 773 CG LYS A 51 2.782 7.599 -5.974 1.00 0.00 C ATOM 774 CD LYS A 51 1.968 8.878 -5.865 1.00 0.00 C ATOM 775 CE LYS A 51 2.171 9.559 -4.518 1.00 0.00 C ATOM 776 NZ LYS A 51 3.613 9.810 -4.226 1.00 0.00 N ATOM 0 H LYS A 51 -0.145 6.610 -5.832 1.00 0.00 H new ATOM 0 HA LYS A 51 2.182 5.046 -6.589 1.00 0.00 H new ATOM 0 HB2 LYS A 51 1.594 6.968 -4.318 1.00 0.00 H new ATOM 0 HB3 LYS A 51 3.117 6.116 -4.477 1.00 0.00 H new ATOM 0 HG2 LYS A 51 3.826 7.814 -5.746 1.00 0.00 H new ATOM 0 HG3 LYS A 51 2.748 7.235 -7.001 1.00 0.00 H new ATOM 0 HD2 LYS A 51 2.253 9.561 -6.665 1.00 0.00 H new ATOM 0 HD3 LYS A 51 0.911 8.650 -6.002 1.00 0.00 H new ATOM 0 HE2 LYS A 51 1.629 10.505 -4.505 1.00 0.00 H new ATOM 0 HE3 LYS A 51 1.745 8.937 -3.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 3.719 10.743 -3.779 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 3.970 9.075 -3.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 4.156 9.787 -5.113 1.00 0.00 H new ATOM 790 N TYR A 52 2.093 3.130 -4.996 1.00 0.00 N ATOM 791 CA TYR A 52 1.974 1.954 -4.144 1.00 0.00 C ATOM 792 C TYR A 52 3.325 1.284 -3.929 1.00 0.00 C ATOM 793 O TYR A 52 4.296 1.557 -4.634 1.00 0.00 O ATOM 794 CB TYR A 52 1.019 0.938 -4.778 1.00 0.00 C ATOM 795 CG TYR A 52 1.603 0.253 -5.997 1.00 0.00 C ATOM 796 CD1 TYR A 52 1.802 0.943 -7.190 1.00 0.00 C ATOM 797 CD2 TYR A 52 1.980 -1.081 -5.943 1.00 0.00 C ATOM 798 CE1 TYR A 52 2.359 0.317 -8.288 1.00 0.00 C ATOM 799 CE2 TYR A 52 2.536 -1.711 -7.040 1.00 0.00 C ATOM 800 CZ TYR A 52 2.724 -1.007 -8.208 1.00 0.00 C ATOM 801 OH TYR A 52 3.279 -1.625 -9.300 1.00 0.00 O ATOM 0 H TYR A 52 2.777 3.040 -5.747 1.00 0.00 H new ATOM 0 HA TYR A 52 1.586 2.286 -3.181 1.00 0.00 H new ATOM 0 HB2 TYR A 52 0.756 0.184 -4.036 1.00 0.00 H new ATOM 0 HB3 TYR A 52 0.096 1.444 -5.060 1.00 0.00 H new ATOM 0 HD1 TYR A 52 1.517 1.982 -7.258 1.00 0.00 H new ATOM 0 HD2 TYR A 52 1.836 -1.637 -5.028 1.00 0.00 H new ATOM 0 HE1 TYR A 52 2.508 0.865 -9.207 1.00 0.00 H new ATOM 0 HE2 TYR A 52 2.822 -2.751 -6.981 1.00 0.00 H new ATOM 0 HH TYR A 52 3.482 -2.558 -9.080 1.00 0.00 H new ATOM 811 N GLY A 53 3.356 0.386 -2.965 1.00 0.00 N ATOM 812 CA GLY A 53 4.550 -0.356 -2.657 1.00 0.00 C ATOM 813 C GLY A 53 4.231 -1.534 -1.773 1.00 0.00 C ATOM 814 O GLY A 53 3.205 -1.536 -1.089 1.00 0.00 O ATOM 0 H GLY A 53 2.555 0.155 -2.378 1.00 0.00 H new ATOM 0 HA2 GLY A 53 5.017 -0.703 -3.579 1.00 0.00 H new ATOM 0 HA3 GLY A 53 5.270 0.294 -2.160 1.00 0.00 H new ATOM 818 N PHE A 54 5.079 -2.549 -1.797 1.00 0.00 N ATOM 819 CA PHE A 54 4.840 -3.743 -1.005 1.00 0.00 C ATOM 820 C PHE A 54 5.595 -3.699 0.311 1.00 0.00 C ATOM 821 O PHE A 54 6.748 -3.268 0.372 1.00 0.00 O ATOM 822 CB PHE A 54 5.200 -5.001 -1.791 1.00 0.00 C ATOM 823 CG PHE A 54 4.409 -5.143 -3.061 1.00 0.00 C ATOM 824 CD1 PHE A 54 4.778 -4.456 -4.205 1.00 0.00 C ATOM 825 CD2 PHE A 54 3.282 -5.948 -3.104 1.00 0.00 C ATOM 826 CE1 PHE A 54 4.046 -4.573 -5.369 1.00 0.00 C ATOM 827 CE2 PHE A 54 2.545 -6.070 -4.266 1.00 0.00 C ATOM 828 CZ PHE A 54 2.927 -5.383 -5.401 1.00 0.00 C ATOM 0 H PHE A 54 5.934 -2.570 -2.353 1.00 0.00 H new ATOM 0 HA PHE A 54 3.775 -3.775 -0.776 1.00 0.00 H new ATOM 0 HB2 PHE A 54 6.263 -4.982 -2.031 1.00 0.00 H new ATOM 0 HB3 PHE A 54 5.031 -5.876 -1.164 1.00 0.00 H new ATOM 0 HD1 PHE A 54 5.651 -3.820 -4.186 1.00 0.00 H new ATOM 0 HD2 PHE A 54 2.976 -6.486 -2.219 1.00 0.00 H new ATOM 0 HE1 PHE A 54 4.347 -4.032 -6.254 1.00 0.00 H new ATOM 0 HE2 PHE A 54 1.670 -6.703 -4.287 1.00 0.00 H new ATOM 0 HZ PHE A 54 2.353 -5.478 -6.311 1.00 0.00 H new ATOM 838 N CYS A 55 4.926 -4.149 1.355 1.00 0.00 N ATOM 839 CA CYS A 55 5.498 -4.175 2.687 1.00 0.00 C ATOM 840 C CYS A 55 5.937 -5.588 3.028 1.00 0.00 C ATOM 841 O CYS A 55 5.313 -6.554 2.584 1.00 0.00 O ATOM 842 CB CYS A 55 4.455 -3.707 3.704 1.00 0.00 C ATOM 843 SG CYS A 55 3.246 -2.503 3.042 1.00 0.00 S ATOM 0 H CYS A 55 3.972 -4.506 1.304 1.00 0.00 H new ATOM 0 HA CYS A 55 6.361 -3.510 2.719 1.00 0.00 H new ATOM 0 HB2 CYS A 55 3.916 -4.576 4.080 1.00 0.00 H new ATOM 0 HB3 CYS A 55 4.969 -3.258 4.554 1.00 0.00 H new