USER MOD reduce.3.24.130724 H: found=0, std=0, add=348, rem=0, adj=16 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 25 TYR OH : rot 165:sc= -0.048 USER MOD Set 1.2: A 29 THR OG1 : rot 147:sc= 1.01 USER MOD Set 1.3: A 31 THR OG1 : rot 65:sc= 1.03 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0.358 K(o=0.36,f=-5.3!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 168:sc= -0.0184 (180deg=-0.194) USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=-0.012) USER MOD Single : A 23 LYS NZ :NH3+ -128:sc= 0 (180deg=-0.589) USER MOD Single : A 26 ASN : amide:sc= -0.0649 K(o=-0.065,f=-0.58) 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 41 SER OG : rot 103:sc= -0.816! USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot 105:sc= 1.14 USER MOD Single : A 44 TYR OH : rot -55:sc= 1.31 USER MOD Single : A 45 ASN :FLIP amide:sc= -3.13! C(o=-4.6!,f=-3.1!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ -162:sc= -0.0307 (180deg=-0.331) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 60 N VAL A 4 8.782 1.475 2.400 1.00 0.00 N ATOM 61 CA VAL A 4 8.197 0.948 1.175 1.00 0.00 C ATOM 62 C VAL A 4 9.281 0.233 0.386 1.00 0.00 C ATOM 63 O VAL A 4 10.442 0.647 0.407 1.00 0.00 O ATOM 64 CB VAL A 4 7.552 2.064 0.303 1.00 0.00 C ATOM 65 CG1 VAL A 4 6.978 1.486 -0.980 1.00 0.00 C ATOM 66 CG2 VAL A 4 6.459 2.796 1.073 1.00 0.00 C ATOM 0 HA VAL A 4 7.400 0.256 1.446 1.00 0.00 H new ATOM 0 HB VAL A 4 8.337 2.776 0.048 1.00 0.00 H new ATOM 0 HG11 VAL A 4 6.533 2.286 -1.572 1.00 0.00 H new ATOM 0 HG12 VAL A 4 7.774 1.010 -1.553 1.00 0.00 H new ATOM 0 HG13 VAL A 4 6.215 0.747 -0.737 1.00 0.00 H new ATOM 0 HG21 VAL A 4 6.025 3.571 0.441 1.00 0.00 H new ATOM 0 HG22 VAL A 4 5.683 2.088 1.364 1.00 0.00 H new ATOM 0 HG23 VAL A 4 6.887 3.253 1.965 1.00 0.00 H new ATOM 76 N LYS A 5 8.920 -0.854 -0.279 1.00 0.00 N ATOM 77 CA LYS A 5 9.898 -1.615 -1.032 1.00 0.00 C ATOM 78 C LYS A 5 9.729 -1.482 -2.542 1.00 0.00 C ATOM 79 O LYS A 5 10.267 -0.562 -3.156 1.00 0.00 O ATOM 80 CB LYS A 5 9.839 -3.087 -0.634 1.00 0.00 C ATOM 81 CG LYS A 5 10.832 -3.494 0.448 1.00 0.00 C ATOM 82 CD LYS A 5 12.254 -3.045 0.122 1.00 0.00 C ATOM 83 CE LYS A 5 12.573 -1.686 0.733 1.00 0.00 C ATOM 84 NZ LYS A 5 13.812 -1.084 0.169 1.00 0.00 N ATOM 0 H LYS A 5 7.970 -1.223 -0.312 1.00 0.00 H new ATOM 0 HA LYS A 5 10.874 -1.197 -0.783 1.00 0.00 H new ATOM 0 HB2 LYS A 5 8.831 -3.316 -0.288 1.00 0.00 H new ATOM 0 HB3 LYS A 5 10.018 -3.696 -1.520 1.00 0.00 H new ATOM 0 HG2 LYS A 5 10.526 -3.063 1.401 1.00 0.00 H new ATOM 0 HG3 LYS A 5 10.813 -4.577 0.568 1.00 0.00 H new ATOM 0 HD2 LYS A 5 12.963 -3.785 0.493 1.00 0.00 H new ATOM 0 HD3 LYS A 5 12.381 -2.996 -0.960 1.00 0.00 H new ATOM 0 HE2 LYS A 5 11.735 -1.010 0.564 1.00 0.00 H new ATOM 0 HE3 LYS A 5 12.684 -1.793 1.812 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 13.985 -0.161 0.617 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 14.619 -1.714 0.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 13.699 -0.955 -0.857 1.00 0.00 H new ATOM 98 N TYR A 6 9.034 -2.442 -3.140 1.00 0.00 N ATOM 99 CA TYR A 6 8.848 -2.475 -4.587 1.00 0.00 C ATOM 100 C TYR A 6 7.555 -1.776 -4.995 1.00 0.00 C ATOM 101 O TYR A 6 6.729 -1.451 -4.150 1.00 0.00 O ATOM 102 CB TYR A 6 8.845 -3.932 -5.056 1.00 0.00 C ATOM 103 CG TYR A 6 9.989 -4.755 -4.470 1.00 0.00 C ATOM 104 CD1 TYR A 6 11.183 -4.156 -4.054 1.00 0.00 C ATOM 105 CD2 TYR A 6 9.875 -6.130 -4.328 1.00 0.00 C ATOM 106 CE1 TYR A 6 12.212 -4.904 -3.515 1.00 0.00 C ATOM 107 CE2 TYR A 6 10.901 -6.879 -3.788 1.00 0.00 C ATOM 108 CZ TYR A 6 12.066 -6.264 -3.384 1.00 0.00 C ATOM 109 OH TYR A 6 13.081 -7.016 -2.846 1.00 0.00 O ATOM 0 H TYR A 6 8.587 -3.212 -2.643 1.00 0.00 H new ATOM 0 HA TYR A 6 9.670 -1.939 -5.062 1.00 0.00 H new ATOM 0 HB2 TYR A 6 7.896 -4.393 -4.781 1.00 0.00 H new ATOM 0 HB3 TYR A 6 8.908 -3.957 -6.144 1.00 0.00 H new ATOM 0 HD1 TYR A 6 11.303 -3.088 -4.156 1.00 0.00 H new ATOM 0 HD2 TYR A 6 8.968 -6.623 -4.645 1.00 0.00 H new ATOM 0 HE1 TYR A 6 13.126 -4.423 -3.199 1.00 0.00 H new ATOM 0 HE2 TYR A 6 10.791 -7.948 -3.682 1.00 0.00 H new ATOM 0 HH TYR A 6 12.814 -7.959 -2.824 1.00 0.00 H new ATOM 119 N GLY A 7 7.394 -1.543 -6.291 1.00 0.00 N ATOM 120 CA GLY A 7 6.210 -0.876 -6.798 1.00 0.00 C ATOM 121 C GLY A 7 6.579 0.345 -7.597 1.00 0.00 C ATOM 122 O GLY A 7 7.653 0.384 -8.198 1.00 0.00 O ATOM 0 H GLY A 7 8.070 -1.807 -7.007 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.640 -1.564 -7.422 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.565 -0.590 -5.967 1.00 0.00 H new ATOM 126 N ASN A 8 5.709 1.339 -7.626 1.00 0.00 N ATOM 127 CA ASN A 8 6.006 2.551 -8.391 1.00 0.00 C ATOM 128 C ASN A 8 6.351 3.736 -7.481 1.00 0.00 C ATOM 129 O ASN A 8 6.543 4.859 -7.952 1.00 0.00 O ATOM 130 CB ASN A 8 4.858 2.898 -9.351 1.00 0.00 C ATOM 131 CG ASN A 8 3.624 3.446 -8.658 1.00 0.00 C ATOM 132 OD1 ASN A 8 3.302 3.065 -7.531 1.00 0.00 O ATOM 133 ND2 ASN A 8 2.899 4.314 -9.354 1.00 0.00 N ATOM 0 H ASN A 8 4.810 1.340 -7.143 1.00 0.00 H new ATOM 0 HA ASN A 8 6.892 2.343 -8.991 1.00 0.00 H new ATOM 0 HB2 ASN A 8 5.212 3.631 -10.076 1.00 0.00 H new ATOM 0 HB3 ASN A 8 4.582 2.004 -9.911 1.00 0.00 H new ATOM 0 HD21 ASN A 8 2.038 4.692 -8.959 1.00 0.00 H new ATOM 0 HD22 ASN A 8 3.203 4.602 -10.284 1.00 0.00 H new ATOM 184 N TYR A 13 6.920 6.091 3.481 1.00 0.00 N ATOM 185 CA TYR A 13 6.329 5.449 4.625 1.00 0.00 C ATOM 186 C TYR A 13 4.848 5.162 4.349 1.00 0.00 C ATOM 187 O TYR A 13 4.133 6.019 3.819 1.00 0.00 O ATOM 188 CB TYR A 13 6.563 6.382 5.814 1.00 0.00 C ATOM 189 CG TYR A 13 5.337 6.873 6.522 1.00 0.00 C ATOM 190 CD1 TYR A 13 4.603 6.042 7.346 1.00 0.00 C ATOM 191 CD2 TYR A 13 4.937 8.186 6.378 1.00 0.00 C ATOM 192 CE1 TYR A 13 3.495 6.513 8.017 1.00 0.00 C ATOM 193 CE2 TYR A 13 3.828 8.667 7.033 1.00 0.00 C ATOM 194 CZ TYR A 13 3.107 7.825 7.858 1.00 0.00 C ATOM 195 OH TYR A 13 2.010 8.300 8.536 1.00 0.00 O ATOM 0 HA TYR A 13 6.777 4.480 4.845 1.00 0.00 H new ATOM 0 HB2 TYR A 13 7.192 5.863 6.538 1.00 0.00 H new ATOM 0 HB3 TYR A 13 7.126 7.247 5.465 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.901 5.011 7.466 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.505 8.847 5.740 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.933 5.856 8.665 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.523 9.695 6.904 1.00 0.00 H new ATOM 0 HH TYR A 13 1.872 9.245 8.314 1.00 0.00 H new ATOM 205 N CYS A 14 4.400 3.944 4.676 1.00 0.00 N ATOM 206 CA CYS A 14 3.013 3.536 4.442 1.00 0.00 C ATOM 207 C CYS A 14 2.034 4.480 5.119 1.00 0.00 C ATOM 208 O CYS A 14 2.028 4.609 6.342 1.00 0.00 O ATOM 209 CB CYS A 14 2.788 2.116 4.948 1.00 0.00 C ATOM 210 SG CYS A 14 3.525 0.829 3.894 1.00 0.00 S ATOM 0 H CYS A 14 4.981 3.223 5.104 1.00 0.00 H new ATOM 0 HA CYS A 14 2.835 3.572 3.367 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.202 2.029 5.953 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.716 1.936 5.028 1.00 0.00 H new ATOM 215 N LYS A 15 1.212 5.138 4.315 1.00 0.00 N ATOM 216 CA LYS A 15 0.234 6.084 4.831 1.00 0.00 C ATOM 217 C LYS A 15 -0.985 5.364 5.386 1.00 0.00 C ATOM 218 O LYS A 15 -1.699 4.675 4.660 1.00 0.00 O ATOM 219 CB LYS A 15 -0.199 7.070 3.740 1.00 0.00 C ATOM 220 CG LYS A 15 -1.089 8.186 4.264 1.00 0.00 C ATOM 221 CD LYS A 15 -1.709 8.982 3.135 1.00 0.00 C ATOM 222 CE LYS A 15 -2.542 10.143 3.661 1.00 0.00 C ATOM 223 NZ LYS A 15 -1.706 11.162 4.345 1.00 0.00 N ATOM 0 H LYS A 15 1.203 5.034 3.300 1.00 0.00 H new ATOM 0 HA LYS A 15 0.709 6.638 5.640 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.688 7.506 3.280 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.730 6.527 2.958 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -1.877 7.762 4.886 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -0.504 8.850 4.900 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -0.923 9.363 2.483 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -2.336 8.328 2.529 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -3.077 10.609 2.834 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.293 9.765 4.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.269 12.021 4.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -1.378 10.786 5.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -0.885 11.393 3.750 1.00 0.00 H new ATOM 237 N PHE A 16 -1.217 5.535 6.678 1.00 0.00 N ATOM 238 CA PHE A 16 -2.349 4.915 7.348 1.00 0.00 C ATOM 239 C PHE A 16 -3.223 5.989 7.980 1.00 0.00 C ATOM 240 O PHE A 16 -2.722 6.848 8.705 1.00 0.00 O ATOM 241 CB PHE A 16 -1.869 3.935 8.426 1.00 0.00 C ATOM 242 CG PHE A 16 -1.033 2.801 7.892 1.00 0.00 C ATOM 243 CD1 PHE A 16 -1.182 2.355 6.587 1.00 0.00 C ATOM 244 CD2 PHE A 16 -0.104 2.179 8.700 1.00 0.00 C ATOM 245 CE1 PHE A 16 -0.419 1.314 6.099 1.00 0.00 C ATOM 246 CE2 PHE A 16 0.667 1.136 8.221 1.00 0.00 C ATOM 247 CZ PHE A 16 0.513 0.698 6.918 1.00 0.00 C ATOM 0 H PHE A 16 -0.630 6.104 7.288 1.00 0.00 H new ATOM 0 HA PHE A 16 -2.930 4.361 6.610 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -1.289 4.483 9.169 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -2.737 3.523 8.941 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -1.907 2.830 5.943 1.00 0.00 H new ATOM 0 HD2 PHE A 16 0.023 2.511 9.720 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -0.548 0.980 5.080 1.00 0.00 H new ATOM 0 HE2 PHE A 16 1.392 0.662 8.866 1.00 0.00 H new ATOM 0 HZ PHE A 16 1.114 -0.117 6.543 1.00 0.00 H new ATOM 257 N PRO A 17 -4.537 5.958 7.720 1.00 0.00 N ATOM 258 CA PRO A 17 -5.162 4.955 6.866 1.00 0.00 C ATOM 259 C PRO A 17 -5.189 5.378 5.402 1.00 0.00 C ATOM 260 O PRO A 17 -5.237 6.569 5.095 1.00 0.00 O ATOM 261 CB PRO A 17 -6.582 4.878 7.428 1.00 0.00 C ATOM 262 CG PRO A 17 -6.861 6.254 7.970 1.00 0.00 C ATOM 263 CD PRO A 17 -5.528 6.914 8.242 1.00 0.00 C ATOM 0 HA PRO A 17 -4.625 4.006 6.874 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -7.299 4.606 6.653 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -6.656 4.123 8.211 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -7.439 6.838 7.254 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -7.452 6.194 8.884 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.452 7.879 7.741 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -5.384 7.095 9.307 1.00 0.00 H new ATOM 271 N PHE A 18 -5.172 4.405 4.501 1.00 0.00 N ATOM 272 CA PHE A 18 -5.215 4.706 3.079 1.00 0.00 C ATOM 273 C PHE A 18 -6.534 4.217 2.497 1.00 0.00 C ATOM 274 O PHE A 18 -7.073 3.198 2.930 1.00 0.00 O ATOM 275 CB PHE A 18 -3.997 4.121 2.342 1.00 0.00 C ATOM 276 CG PHE A 18 -3.970 2.618 2.180 1.00 0.00 C ATOM 277 CD1 PHE A 18 -4.685 1.997 1.163 1.00 0.00 C ATOM 278 CD2 PHE A 18 -3.206 1.832 3.025 1.00 0.00 C ATOM 279 CE1 PHE A 18 -4.636 0.625 1.001 1.00 0.00 C ATOM 280 CE2 PHE A 18 -3.157 0.458 2.870 1.00 0.00 C ATOM 281 CZ PHE A 18 -3.870 -0.149 1.856 1.00 0.00 C ATOM 0 H PHE A 18 -5.129 3.411 4.727 1.00 0.00 H new ATOM 0 HA PHE A 18 -5.161 5.786 2.940 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -3.947 4.573 1.351 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.096 4.424 2.876 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -5.286 2.593 0.492 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.639 2.298 3.817 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -5.196 0.156 0.206 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -2.560 -0.140 3.543 1.00 0.00 H new ATOM 0 HZ PHE A 18 -3.831 -1.221 1.730 1.00 0.00 H new ATOM 291 N LEU A 19 -7.077 4.975 1.556 1.00 0.00 N ATOM 292 CA LEU A 19 -8.368 4.646 0.957 1.00 0.00 C ATOM 293 C LEU A 19 -8.254 3.667 -0.215 1.00 0.00 C ATOM 294 O LEU A 19 -7.578 3.939 -1.211 1.00 0.00 O ATOM 295 CB LEU A 19 -9.062 5.929 0.482 1.00 0.00 C ATOM 296 CG LEU A 19 -10.520 5.761 0.045 1.00 0.00 C ATOM 297 CD1 LEU A 19 -11.422 5.534 1.251 1.00 0.00 C ATOM 298 CD2 LEU A 19 -10.974 6.975 -0.753 1.00 0.00 C ATOM 0 H LEU A 19 -6.646 5.823 1.189 1.00 0.00 H new ATOM 0 HA LEU A 19 -8.957 4.154 1.731 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -9.024 6.663 1.287 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -8.495 6.342 -0.353 1.00 0.00 H new ATOM 0 HG LEU A 19 -10.591 4.882 -0.596 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -12.453 5.417 0.917 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -11.107 4.633 1.777 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -11.353 6.389 1.923 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -12.012 6.843 -1.058 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -10.888 7.869 -0.136 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -10.347 7.084 -1.638 1.00 0.00 H new ATOM 310 N PHE A 20 -8.955 2.543 -0.098 1.00 0.00 N ATOM 311 CA PHE A 20 -8.991 1.525 -1.140 1.00 0.00 C ATOM 312 C PHE A 20 -10.432 1.103 -1.371 1.00 0.00 C ATOM 313 O PHE A 20 -11.005 0.379 -0.555 1.00 0.00 O ATOM 314 CB PHE A 20 -8.202 0.296 -0.732 1.00 0.00 C ATOM 315 CG PHE A 20 -7.923 -0.644 -1.855 1.00 0.00 C ATOM 316 CD1 PHE A 20 -7.261 -0.241 -3.001 1.00 0.00 C ATOM 317 CD2 PHE A 20 -8.326 -1.954 -1.740 1.00 0.00 C ATOM 318 CE1 PHE A 20 -7.013 -1.148 -4.013 1.00 0.00 C ATOM 319 CE2 PHE A 20 -8.086 -2.862 -2.743 1.00 0.00 C ATOM 320 CZ PHE A 20 -7.426 -2.461 -3.883 1.00 0.00 C ATOM 0 H PHE A 20 -9.514 2.313 0.723 1.00 0.00 H new ATOM 0 HA PHE A 20 -8.553 1.948 -2.044 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -7.256 0.613 -0.293 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -8.752 -0.235 0.045 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -6.938 0.784 -3.105 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -8.840 -2.275 -0.846 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -6.496 -0.831 -4.907 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -8.414 -3.886 -2.638 1.00 0.00 H new ATOM 0 HZ PHE A 20 -7.231 -3.170 -4.674 1.00 0.00 H new ATOM 330 N ASN A 21 -11.012 1.554 -2.476 1.00 0.00 N ATOM 331 CA ASN A 21 -12.398 1.228 -2.820 1.00 0.00 C ATOM 332 C ASN A 21 -13.372 1.607 -1.705 1.00 0.00 C ATOM 333 O ASN A 21 -14.383 0.937 -1.499 1.00 0.00 O ATOM 334 CB ASN A 21 -12.537 -0.258 -3.151 1.00 0.00 C ATOM 335 CG ASN A 21 -11.842 -0.622 -4.442 1.00 0.00 C ATOM 336 OD1 ASN A 21 -12.137 -0.062 -5.499 1.00 0.00 O ATOM 337 ND2 ASN A 21 -10.917 -1.563 -4.362 1.00 0.00 N ATOM 0 H ASN A 21 -10.543 2.152 -3.157 1.00 0.00 H new ATOM 0 HA ASN A 21 -12.654 1.818 -3.700 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -12.120 -0.851 -2.336 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -13.594 -0.515 -3.224 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -10.412 -1.854 -5.199 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -10.708 -1.998 -3.463 1.00 0.00 H new ATOM 344 N GLY A 22 -13.071 2.695 -1.004 1.00 0.00 N ATOM 345 CA GLY A 22 -13.941 3.164 0.060 1.00 0.00 C ATOM 346 C GLY A 22 -13.553 2.689 1.449 1.00 0.00 C ATOM 347 O GLY A 22 -14.169 3.095 2.433 1.00 0.00 O ATOM 0 H GLY A 22 -12.237 3.263 -1.154 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -13.948 4.254 0.052 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -14.959 2.837 -0.150 1.00 0.00 H new ATOM 351 N LYS A 23 -12.540 1.845 1.543 1.00 0.00 N ATOM 352 CA LYS A 23 -12.101 1.345 2.842 1.00 0.00 C ATOM 353 C LYS A 23 -10.738 1.918 3.202 1.00 0.00 C ATOM 354 O LYS A 23 -9.827 1.939 2.378 1.00 0.00 O ATOM 355 CB LYS A 23 -12.044 -0.185 2.853 1.00 0.00 C ATOM 356 CG LYS A 23 -11.711 -0.769 4.221 1.00 0.00 C ATOM 357 CD LYS A 23 -11.569 -2.281 4.164 1.00 0.00 C ATOM 358 CE LYS A 23 -11.187 -2.862 5.518 1.00 0.00 C ATOM 359 NZ LYS A 23 -10.831 -4.311 5.427 1.00 0.00 N ATOM 0 H LYS A 23 -12.009 1.492 0.747 1.00 0.00 H new ATOM 0 HA LYS A 23 -12.829 1.668 3.586 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -13.005 -0.579 2.522 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -11.297 -0.518 2.132 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -10.784 -0.329 4.589 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -12.494 -0.503 4.931 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -12.508 -2.722 3.830 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -10.812 -2.548 3.427 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -10.342 -2.306 5.925 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -12.017 -2.736 6.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -11.381 -4.848 6.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -11.048 -4.662 4.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -9.816 -4.432 5.618 1.00 0.00 H new ATOM 373 N GLU A 24 -10.608 2.386 4.436 1.00 0.00 N ATOM 374 CA GLU A 24 -9.354 2.959 4.906 1.00 0.00 C ATOM 375 C GLU A 24 -8.569 1.928 5.710 1.00 0.00 C ATOM 376 O GLU A 24 -9.022 1.471 6.760 1.00 0.00 O ATOM 377 CB GLU A 24 -9.625 4.205 5.748 1.00 0.00 C ATOM 378 CG GLU A 24 -10.476 5.237 5.035 1.00 0.00 C ATOM 379 CD GLU A 24 -10.678 6.487 5.853 1.00 0.00 C ATOM 380 OE1 GLU A 24 -11.128 6.371 7.009 1.00 0.00 O ATOM 381 OE2 GLU A 24 -10.405 7.588 5.334 1.00 0.00 O ATOM 0 H GLU A 24 -11.356 2.380 5.130 1.00 0.00 H new ATOM 0 HA GLU A 24 -8.756 3.249 4.042 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -10.122 3.910 6.672 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -8.675 4.659 6.029 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -10.005 5.499 4.088 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -11.447 4.801 4.798 1.00 0.00 H new ATOM 388 N TYR A 25 -7.402 1.556 5.205 1.00 0.00 N ATOM 389 CA TYR A 25 -6.558 0.560 5.863 1.00 0.00 C ATOM 390 C TYR A 25 -5.504 1.194 6.756 1.00 0.00 C ATOM 391 O TYR A 25 -4.755 2.071 6.326 1.00 0.00 O ATOM 392 CB TYR A 25 -5.851 -0.300 4.824 1.00 0.00 C ATOM 393 CG TYR A 25 -6.774 -1.157 3.995 1.00 0.00 C ATOM 394 CD1 TYR A 25 -7.300 -2.341 4.494 1.00 0.00 C ATOM 395 CD2 TYR A 25 -7.122 -0.769 2.715 1.00 0.00 C ATOM 396 CE1 TYR A 25 -8.150 -3.116 3.722 1.00 0.00 C ATOM 397 CE2 TYR A 25 -7.971 -1.536 1.941 1.00 0.00 C ATOM 398 CZ TYR A 25 -8.481 -2.706 2.447 1.00 0.00 C ATOM 399 OH TYR A 25 -9.324 -3.470 1.676 1.00 0.00 O ATOM 0 H TYR A 25 -7.014 1.928 4.338 1.00 0.00 H new ATOM 0 HA TYR A 25 -7.218 -0.047 6.483 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -5.282 0.349 4.159 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -5.133 -0.945 5.331 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.044 -2.661 5.493 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -6.723 0.150 2.313 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -8.552 -4.037 4.117 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -8.232 -1.217 0.943 1.00 0.00 H new ATOM 0 HH TYR A 25 -9.644 -2.939 0.917 1.00 0.00 H new ATOM 409 N ASN A 26 -5.418 0.702 7.982 1.00 0.00 N ATOM 410 CA ASN A 26 -4.418 1.173 8.934 1.00 0.00 C ATOM 411 C ASN A 26 -3.272 0.176 8.983 1.00 0.00 C ATOM 412 O ASN A 26 -2.412 0.226 9.863 1.00 0.00 O ATOM 413 CB ASN A 26 -5.023 1.362 10.329 1.00 0.00 C ATOM 414 CG ASN A 26 -5.837 2.633 10.432 1.00 0.00 C ATOM 415 OD1 ASN A 26 -5.299 3.736 10.320 1.00 0.00 O ATOM 416 ND2 ASN A 26 -7.139 2.496 10.637 1.00 0.00 N ATOM 0 H ASN A 26 -6.031 -0.028 8.345 1.00 0.00 H new ATOM 0 HA ASN A 26 -4.048 2.144 8.605 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -5.656 0.507 10.567 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -4.224 1.384 11.070 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -7.734 3.322 10.707 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -7.546 1.565 10.724 1.00 0.00 H new ATOM 423 N SER A 27 -3.280 -0.726 8.014 1.00 0.00 N ATOM 424 CA SER A 27 -2.266 -1.754 7.886 1.00 0.00 C ATOM 425 C SER A 27 -2.190 -2.201 6.434 1.00 0.00 C ATOM 426 O SER A 27 -3.104 -1.938 5.651 1.00 0.00 O ATOM 427 CB SER A 27 -2.591 -2.942 8.802 1.00 0.00 C ATOM 428 OG SER A 27 -3.934 -3.370 8.631 1.00 0.00 O ATOM 0 H SER A 27 -3.997 -0.763 7.290 1.00 0.00 H new ATOM 0 HA SER A 27 -1.299 -1.351 8.188 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.913 -3.768 8.585 1.00 0.00 H new ATOM 0 HB3 SER A 27 -2.426 -2.659 9.842 1.00 0.00 H new ATOM 0 HG SER A 27 -4.114 -4.129 9.225 1.00 0.00 H new ATOM 434 N CYS A 28 -1.112 -2.862 6.066 1.00 0.00 N ATOM 435 CA CYS A 28 -0.950 -3.330 4.699 1.00 0.00 C ATOM 436 C CYS A 28 -1.862 -4.523 4.441 1.00 0.00 C ATOM 437 O CYS A 28 -1.979 -5.415 5.282 1.00 0.00 O ATOM 438 CB CYS A 28 0.507 -3.695 4.436 1.00 0.00 C ATOM 439 SG CYS A 28 1.652 -2.293 4.667 1.00 0.00 S ATOM 0 H CYS A 28 -0.336 -3.088 6.689 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.231 -2.529 4.015 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.798 -4.507 5.103 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.603 -4.070 3.417 1.00 0.00 H new ATOM 444 N THR A 29 -2.521 -4.528 3.291 1.00 0.00 N ATOM 445 CA THR A 29 -3.433 -5.599 2.940 1.00 0.00 C ATOM 446 C THR A 29 -3.025 -6.236 1.618 1.00 0.00 C ATOM 447 O THR A 29 -2.234 -5.663 0.870 1.00 0.00 O ATOM 448 CB THR A 29 -4.868 -5.050 2.858 1.00 0.00 C ATOM 449 OG1 THR A 29 -5.793 -6.079 2.559 1.00 0.00 O ATOM 450 CG2 THR A 29 -5.043 -3.955 1.817 1.00 0.00 C ATOM 0 H THR A 29 -2.438 -3.797 2.584 1.00 0.00 H new ATOM 0 HA THR A 29 -3.392 -6.368 3.711 1.00 0.00 H new ATOM 0 HB THR A 29 -5.060 -4.625 3.843 1.00 0.00 H new ATOM 0 HG1 THR A 29 -6.647 -5.890 3.002 1.00 0.00 H new ATOM 0 HG21 THR A 29 -6.079 -3.616 1.816 1.00 0.00 H new ATOM 0 HG22 THR A 29 -4.388 -3.117 2.056 1.00 0.00 H new ATOM 0 HG23 THR A 29 -4.788 -4.345 0.832 1.00 0.00 H new ATOM 458 N ASP A 30 -3.582 -7.412 1.324 1.00 0.00 N ATOM 459 CA ASP A 30 -3.287 -8.097 0.074 1.00 0.00 C ATOM 460 C ASP A 30 -4.451 -7.915 -0.890 1.00 0.00 C ATOM 461 O ASP A 30 -4.484 -8.516 -1.964 1.00 0.00 O ATOM 462 CB ASP A 30 -3.036 -9.590 0.264 1.00 0.00 C ATOM 463 CG ASP A 30 -2.771 -10.002 1.695 1.00 0.00 C ATOM 464 OD1 ASP A 30 -1.709 -9.649 2.235 1.00 0.00 O ATOM 465 OD2 ASP A 30 -3.627 -10.695 2.278 1.00 0.00 O ATOM 0 H ASP A 30 -4.236 -7.904 1.933 1.00 0.00 H new ATOM 0 HA ASP A 30 -2.374 -7.655 -0.324 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -3.901 -10.141 -0.106 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -2.184 -9.884 -0.350 1.00 0.00 H new ATOM 470 N THR A 31 -5.412 -7.099 -0.476 1.00 0.00 N ATOM 471 CA THR A 31 -6.605 -6.829 -1.273 1.00 0.00 C ATOM 472 C THR A 31 -6.234 -6.162 -2.591 1.00 0.00 C ATOM 473 O THR A 31 -5.392 -5.263 -2.627 1.00 0.00 O ATOM 474 CB THR A 31 -7.560 -5.931 -0.488 1.00 0.00 C ATOM 475 OG1 THR A 31 -7.795 -6.454 0.809 1.00 0.00 O ATOM 476 CG2 THR A 31 -8.907 -5.751 -1.145 1.00 0.00 C ATOM 0 H THR A 31 -5.388 -6.607 0.417 1.00 0.00 H new ATOM 0 HA THR A 31 -7.096 -7.777 -1.492 1.00 0.00 H new ATOM 0 HB THR A 31 -7.060 -4.963 -0.448 1.00 0.00 H new ATOM 0 HG1 THR A 31 -6.962 -6.435 1.325 1.00 0.00 H new ATOM 0 HG21 THR A 31 -9.529 -5.102 -0.529 1.00 0.00 H new ATOM 0 HG22 THR A 31 -8.775 -5.300 -2.128 1.00 0.00 H new ATOM 0 HG23 THR A 31 -9.392 -6.721 -1.253 1.00 0.00 H new ATOM 484 N GLY A 32 -6.850 -6.611 -3.673 1.00 0.00 N ATOM 485 CA GLY A 32 -6.554 -6.054 -4.970 1.00 0.00 C ATOM 486 C GLY A 32 -5.472 -6.842 -5.667 1.00 0.00 C ATOM 487 O GLY A 32 -5.437 -6.929 -6.896 1.00 0.00 O ATOM 0 H GLY A 32 -7.550 -7.353 -3.673 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -7.456 -6.050 -5.582 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -6.239 -5.016 -4.860 1.00 0.00 H new ATOM 491 N ARG A 33 -4.593 -7.431 -4.868 1.00 0.00 N ATOM 492 CA ARG A 33 -3.501 -8.240 -5.378 1.00 0.00 C ATOM 493 C ARG A 33 -3.984 -9.666 -5.591 1.00 0.00 C ATOM 494 O ARG A 33 -4.923 -10.115 -4.931 1.00 0.00 O ATOM 495 CB ARG A 33 -2.337 -8.227 -4.386 1.00 0.00 C ATOM 496 CG ARG A 33 -1.838 -6.828 -4.041 1.00 0.00 C ATOM 497 CD ARG A 33 -1.271 -6.095 -5.251 1.00 0.00 C ATOM 498 NE ARG A 33 -0.172 -6.822 -5.885 1.00 0.00 N ATOM 499 CZ ARG A 33 0.527 -6.350 -6.914 1.00 0.00 C ATOM 500 NH1 ARG A 33 0.322 -5.116 -7.355 1.00 0.00 N ATOM 501 NH2 ARG A 33 1.460 -7.100 -7.476 1.00 0.00 N ATOM 0 H ARG A 33 -4.619 -7.360 -3.851 1.00 0.00 H new ATOM 0 HA ARG A 33 -3.160 -7.829 -6.328 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -2.648 -8.728 -3.469 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -1.511 -8.805 -4.801 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.658 -6.247 -3.620 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -1.070 -6.899 -3.271 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -2.065 -5.937 -5.980 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.920 -5.110 -4.943 1.00 0.00 H new ATOM 0 HE ARG A 33 0.072 -7.742 -5.518 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.375 -4.523 -6.905 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.861 -4.760 -8.144 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.643 -8.038 -7.121 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.997 -6.740 -8.265 1.00 0.00 H new ATOM 515 N SER A 34 -3.348 -10.375 -6.506 1.00 0.00 N ATOM 516 CA SER A 34 -3.721 -11.751 -6.793 1.00 0.00 C ATOM 517 C SER A 34 -2.762 -12.726 -6.125 1.00 0.00 C ATOM 518 O SER A 34 -3.095 -13.894 -5.919 1.00 0.00 O ATOM 519 CB SER A 34 -3.736 -11.992 -8.303 1.00 0.00 C ATOM 520 OG SER A 34 -4.679 -11.150 -8.951 1.00 0.00 O ATOM 0 H SER A 34 -2.570 -10.022 -7.064 1.00 0.00 H new ATOM 0 HA SER A 34 -4.721 -11.920 -6.393 1.00 0.00 H new ATOM 0 HB2 SER A 34 -2.742 -11.811 -8.712 1.00 0.00 H new ATOM 0 HB3 SER A 34 -3.978 -13.035 -8.504 1.00 0.00 H new ATOM 0 HG SER A 34 -4.665 -11.325 -9.915 1.00 0.00 H new ATOM 526 N ASP A 35 -1.562 -12.251 -5.808 1.00 0.00 N ATOM 527 CA ASP A 35 -0.557 -13.090 -5.191 1.00 0.00 C ATOM 528 C ASP A 35 -0.514 -12.916 -3.682 1.00 0.00 C ATOM 529 O ASP A 35 0.390 -13.426 -3.019 1.00 0.00 O ATOM 530 CB ASP A 35 0.801 -12.794 -5.791 1.00 0.00 C ATOM 531 CG ASP A 35 0.923 -13.240 -7.231 1.00 0.00 C ATOM 532 OD1 ASP A 35 -0.034 -13.843 -7.758 1.00 0.00 O ATOM 533 OD2 ASP A 35 1.977 -12.984 -7.842 1.00 0.00 O ATOM 0 H ASP A 35 -1.268 -11.288 -5.971 1.00 0.00 H new ATOM 0 HA ASP A 35 -0.826 -14.127 -5.390 1.00 0.00 H new ATOM 0 HB2 ASP A 35 0.992 -11.723 -5.731 1.00 0.00 H new ATOM 0 HB3 ASP A 35 1.570 -13.289 -5.197 1.00 0.00 H new ATOM 538 N GLY A 36 -1.500 -12.211 -3.149 1.00 0.00 N ATOM 539 CA GLY A 36 -1.578 -11.992 -1.717 1.00 0.00 C ATOM 540 C GLY A 36 -0.354 -11.304 -1.144 1.00 0.00 C ATOM 541 O GLY A 36 0.293 -11.842 -0.249 1.00 0.00 O ATOM 0 H GLY A 36 -2.254 -11.783 -3.686 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -2.460 -11.390 -1.497 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -1.713 -12.951 -1.217 1.00 0.00 H new ATOM 545 N PHE A 37 -0.038 -10.115 -1.639 1.00 0.00 N ATOM 546 CA PHE A 37 1.109 -9.369 -1.136 1.00 0.00 C ATOM 547 C PHE A 37 0.648 -8.154 -0.351 1.00 0.00 C ATOM 548 O PHE A 37 -0.339 -7.512 -0.714 1.00 0.00 O ATOM 549 CB PHE A 37 2.031 -8.937 -2.277 1.00 0.00 C ATOM 550 CG PHE A 37 3.089 -9.950 -2.613 1.00 0.00 C ATOM 551 CD1 PHE A 37 2.740 -11.225 -3.023 1.00 0.00 C ATOM 552 CD2 PHE A 37 4.434 -9.627 -2.514 1.00 0.00 C ATOM 553 CE1 PHE A 37 3.708 -12.160 -3.326 1.00 0.00 C ATOM 554 CE2 PHE A 37 5.407 -10.561 -2.819 1.00 0.00 C ATOM 555 CZ PHE A 37 5.044 -11.827 -3.223 1.00 0.00 C ATOM 0 H PHE A 37 -0.556 -9.648 -2.384 1.00 0.00 H new ATOM 0 HA PHE A 37 1.671 -10.028 -0.474 1.00 0.00 H new ATOM 0 HB2 PHE A 37 1.430 -8.744 -3.165 1.00 0.00 H new ATOM 0 HB3 PHE A 37 2.513 -7.997 -2.008 1.00 0.00 H new ATOM 0 HD1 PHE A 37 1.697 -11.491 -3.107 1.00 0.00 H new ATOM 0 HD2 PHE A 37 4.724 -8.637 -2.196 1.00 0.00 H new ATOM 0 HE1 PHE A 37 3.421 -13.152 -3.644 1.00 0.00 H new ATOM 0 HE2 PHE A 37 6.452 -10.298 -2.740 1.00 0.00 H new ATOM 0 HZ PHE A 37 5.803 -12.558 -3.459 1.00 0.00 H new ATOM 565 N LEU A 38 1.369 -7.845 0.720 1.00 0.00 N ATOM 566 CA LEU A 38 1.038 -6.706 1.568 1.00 0.00 C ATOM 567 C LEU A 38 1.508 -5.407 0.932 1.00 0.00 C ATOM 568 O LEU A 38 2.703 -5.221 0.698 1.00 0.00 O ATOM 569 CB LEU A 38 1.692 -6.861 2.939 1.00 0.00 C ATOM 570 CG LEU A 38 1.229 -8.060 3.765 1.00 0.00 C ATOM 571 CD1 LEU A 38 2.109 -8.226 4.992 1.00 0.00 C ATOM 572 CD2 LEU A 38 -0.217 -7.880 4.183 1.00 0.00 C ATOM 0 H LEU A 38 2.190 -8.369 1.023 1.00 0.00 H new ATOM 0 HA LEU A 38 -0.045 -6.674 1.682 1.00 0.00 H new ATOM 0 HB2 LEU A 38 2.771 -6.934 2.800 1.00 0.00 H new ATOM 0 HB3 LEU A 38 1.506 -5.954 3.514 1.00 0.00 H new ATOM 0 HG LEU A 38 1.310 -8.957 3.152 1.00 0.00 H new ATOM 0 HD11 LEU A 38 1.768 -9.084 5.571 1.00 0.00 H new ATOM 0 HD12 LEU A 38 3.141 -8.386 4.680 1.00 0.00 H new ATOM 0 HD13 LEU A 38 2.050 -7.327 5.606 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -0.536 -8.741 4.771 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -0.312 -6.975 4.783 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -0.844 -7.795 3.296 1.00 0.00 H new ATOM 584 N TRP A 39 0.582 -4.501 0.665 1.00 0.00 N ATOM 585 CA TRP A 39 0.941 -3.226 0.064 1.00 0.00 C ATOM 586 C TRP A 39 0.268 -2.070 0.788 1.00 0.00 C ATOM 587 O TRP A 39 -0.617 -2.267 1.624 1.00 0.00 O ATOM 588 CB TRP A 39 0.575 -3.189 -1.426 1.00 0.00 C ATOM 589 CG TRP A 39 -0.899 -3.264 -1.690 1.00 0.00 C ATOM 590 CD1 TRP A 39 -1.669 -4.388 -1.718 1.00 0.00 C ATOM 591 CD2 TRP A 39 -1.787 -2.165 -1.929 1.00 0.00 C ATOM 592 NE1 TRP A 39 -2.972 -4.057 -1.983 1.00 0.00 N ATOM 593 CE2 TRP A 39 -3.070 -2.700 -2.113 1.00 0.00 C ATOM 594 CE3 TRP A 39 -1.619 -0.783 -2.015 1.00 0.00 C ATOM 595 CZ2 TRP A 39 -4.178 -1.903 -2.372 1.00 0.00 C ATOM 596 CZ3 TRP A 39 -2.722 0.009 -2.271 1.00 0.00 C ATOM 597 CH2 TRP A 39 -3.985 -0.557 -2.449 1.00 0.00 C ATOM 0 H TRP A 39 -0.413 -4.621 0.852 1.00 0.00 H new ATOM 0 HA TRP A 39 2.021 -3.118 0.159 1.00 0.00 H new ATOM 0 HB2 TRP A 39 0.967 -2.271 -1.864 1.00 0.00 H new ATOM 0 HB3 TRP A 39 1.068 -4.019 -1.932 1.00 0.00 H new ATOM 0 HD1 TRP A 39 -1.306 -5.392 -1.555 1.00 0.00 H new ATOM 0 HE1 TRP A 39 -3.745 -4.717 -2.069 1.00 0.00 H new ATOM 0 HE3 TRP A 39 -0.643 -0.339 -1.884 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 -5.158 -2.336 -2.508 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 -2.605 1.081 -2.334 1.00 0.00 H new ATOM 0 HH2 TRP A 39 -4.828 0.087 -2.652 1.00 0.00 H new ATOM 608 N CYS A 40 0.701 -0.864 0.454 1.00 0.00 N ATOM 609 CA CYS A 40 0.163 0.353 1.039 1.00 0.00 C ATOM 610 C CYS A 40 0.322 1.474 0.029 1.00 0.00 C ATOM 611 O CYS A 40 1.185 1.389 -0.845 1.00 0.00 O ATOM 612 CB CYS A 40 0.912 0.704 2.328 1.00 0.00 C ATOM 613 SG CYS A 40 2.669 1.133 2.078 1.00 0.00 S ATOM 0 H CYS A 40 1.438 -0.702 -0.233 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.889 0.210 1.286 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.410 1.543 2.810 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.850 -0.141 3.013 1.00 0.00 H new ATOM 618 N SER A 41 -0.474 2.520 0.127 1.00 0.00 N ATOM 619 CA SER A 41 -0.342 3.616 -0.813 1.00 0.00 C ATOM 620 C SER A 41 0.473 4.745 -0.190 1.00 0.00 C ATOM 621 O SER A 41 0.515 4.890 1.034 1.00 0.00 O ATOM 622 CB SER A 41 -1.715 4.125 -1.256 1.00 0.00 C ATOM 623 OG SER A 41 -2.500 4.511 -0.147 1.00 0.00 O ATOM 0 H SER A 41 -1.203 2.635 0.831 1.00 0.00 H new ATOM 0 HA SER A 41 0.181 3.251 -1.697 1.00 0.00 H new ATOM 0 HB2 SER A 41 -1.591 4.973 -1.930 1.00 0.00 H new ATOM 0 HB3 SER A 41 -2.231 3.345 -1.816 1.00 0.00 H new ATOM 0 HG SER A 41 -2.502 5.488 -0.072 1.00 0.00 H new ATOM 629 N THR A 42 1.117 5.540 -1.029 1.00 0.00 N ATOM 630 CA THR A 42 1.916 6.657 -0.559 1.00 0.00 C ATOM 631 C THR A 42 1.032 7.894 -0.419 1.00 0.00 C ATOM 632 O THR A 42 1.410 8.892 0.201 1.00 0.00 O ATOM 633 CB THR A 42 3.048 6.914 -1.554 1.00 0.00 C ATOM 634 OG1 THR A 42 3.638 5.691 -1.960 1.00 0.00 O ATOM 635 CG2 THR A 42 4.148 7.786 -1.005 1.00 0.00 C ATOM 0 H THR A 42 1.101 5.431 -2.043 1.00 0.00 H new ATOM 0 HA THR A 42 2.346 6.427 0.416 1.00 0.00 H new ATOM 0 HB THR A 42 2.582 7.434 -2.391 1.00 0.00 H new ATOM 0 HG1 THR A 42 4.360 5.872 -2.598 1.00 0.00 H new ATOM 0 HG21 THR A 42 4.916 7.925 -1.766 1.00 0.00 H new ATOM 0 HG22 THR A 42 3.737 8.755 -0.723 1.00 0.00 H new ATOM 0 HG23 THR A 42 4.587 7.309 -0.129 1.00 0.00 H new ATOM 643 N THR A 43 -0.150 7.806 -1.006 1.00 0.00 N ATOM 644 CA THR A 43 -1.119 8.883 -0.979 1.00 0.00 C ATOM 645 C THR A 43 -2.374 8.448 -0.229 1.00 0.00 C ATOM 646 O THR A 43 -2.508 7.279 0.141 1.00 0.00 O ATOM 647 CB THR A 43 -1.459 9.264 -2.413 1.00 0.00 C ATOM 648 OG1 THR A 43 -1.598 8.094 -3.204 1.00 0.00 O ATOM 649 CG2 THR A 43 -0.420 10.140 -3.068 1.00 0.00 C ATOM 0 H THR A 43 -0.464 6.980 -1.516 1.00 0.00 H new ATOM 0 HA THR A 43 -0.701 9.745 -0.459 1.00 0.00 H new ATOM 0 HB THR A 43 -2.390 9.829 -2.356 1.00 0.00 H new ATOM 0 HG1 THR A 43 -2.548 7.931 -3.382 1.00 0.00 H new ATOM 0 HG21 THR A 43 -0.729 10.371 -4.087 1.00 0.00 H new ATOM 0 HG22 THR A 43 -0.315 11.066 -2.502 1.00 0.00 H new ATOM 0 HG23 THR A 43 0.536 9.617 -3.089 1.00 0.00 H new ATOM 657 N TYR A 44 -3.296 9.383 -0.012 1.00 0.00 N ATOM 658 CA TYR A 44 -4.537 9.072 0.685 1.00 0.00 C ATOM 659 C TYR A 44 -5.478 8.360 -0.276 1.00 0.00 C ATOM 660 O TYR A 44 -6.227 7.465 0.111 1.00 0.00 O ATOM 661 CB TYR A 44 -5.189 10.354 1.224 1.00 0.00 C ATOM 662 CG TYR A 44 -6.121 10.138 2.409 1.00 0.00 C ATOM 663 CD1 TYR A 44 -6.421 8.862 2.870 1.00 0.00 C ATOM 664 CD2 TYR A 44 -6.695 11.220 3.070 1.00 0.00 C ATOM 665 CE1 TYR A 44 -7.266 8.670 3.947 1.00 0.00 C ATOM 666 CE2 TYR A 44 -7.541 11.032 4.148 1.00 0.00 C ATOM 667 CZ TYR A 44 -7.820 9.758 4.584 1.00 0.00 C ATOM 668 OH TYR A 44 -8.657 9.571 5.662 1.00 0.00 O ATOM 0 H TYR A 44 -3.207 10.355 -0.307 1.00 0.00 H new ATOM 0 HA TYR A 44 -4.323 8.423 1.534 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -4.403 11.050 1.518 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -5.750 10.828 0.418 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -5.986 8.005 2.378 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -6.476 12.223 2.736 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -7.491 7.670 4.288 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -7.981 11.883 4.646 1.00 0.00 H new ATOM 0 HH TYR A 44 -9.388 8.970 5.408 1.00 0.00 H new ATOM 678 N ASN A 45 -5.416 8.758 -1.538 1.00 0.00 N ATOM 679 CA ASN A 45 -6.241 8.157 -2.570 1.00 0.00 C ATOM 680 C ASN A 45 -5.357 7.264 -3.437 1.00 0.00 C ATOM 681 O ASN A 45 -4.279 7.679 -3.848 1.00 0.00 O ATOM 682 CB ASN A 45 -6.889 9.269 -3.410 1.00 0.00 C ATOM 683 CG ASN A 45 -8.081 8.861 -4.224 1.00 0.00 C ATOM 684 OD1 ASN A 45 -8.233 7.595 -4.524 1.00 0.00 O flip ATOM 685 ND2 ASN A 45 -8.863 9.717 -4.633 1.00 0.00 N flip ATOM 0 H ASN A 45 -4.799 9.499 -1.871 1.00 0.00 H new ATOM 0 HA ASN A 45 -7.034 7.553 -2.129 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -7.188 10.076 -2.741 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -6.135 9.676 -4.083 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -8.722 10.696 -4.385 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -9.652 9.448 -5.220 1.00 0.00 H new ATOM 692 N PHE A 46 -5.787 6.040 -3.693 1.00 0.00 N ATOM 693 CA PHE A 46 -4.986 5.117 -4.494 1.00 0.00 C ATOM 694 C PHE A 46 -5.540 4.971 -5.906 1.00 0.00 C ATOM 695 O PHE A 46 -4.819 4.610 -6.835 1.00 0.00 O ATOM 696 CB PHE A 46 -4.914 3.749 -3.800 1.00 0.00 C ATOM 697 CG PHE A 46 -4.274 2.673 -4.644 1.00 0.00 C ATOM 698 CD1 PHE A 46 -2.892 2.575 -4.747 1.00 0.00 C ATOM 699 CD2 PHE A 46 -5.053 1.773 -5.353 1.00 0.00 C ATOM 700 CE1 PHE A 46 -2.311 1.600 -5.534 1.00 0.00 C ATOM 701 CE2 PHE A 46 -4.474 0.797 -6.140 1.00 0.00 C ATOM 702 CZ PHE A 46 -3.101 0.712 -6.230 1.00 0.00 C ATOM 0 H PHE A 46 -6.675 5.661 -3.364 1.00 0.00 H new ATOM 0 HA PHE A 46 -3.981 5.530 -4.579 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -4.353 3.852 -2.871 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -5.922 3.435 -3.530 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -2.265 3.269 -4.206 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -6.129 1.836 -5.289 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -1.235 1.534 -5.604 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -5.096 0.101 -6.684 1.00 0.00 H new ATOM 0 HZ PHE A 46 -2.645 -0.050 -6.845 1.00 0.00 H new ATOM 712 N GLU A 47 -6.827 5.236 -6.056 1.00 0.00 N ATOM 713 CA GLU A 47 -7.496 5.109 -7.342 1.00 0.00 C ATOM 714 C GLU A 47 -6.915 6.054 -8.399 1.00 0.00 C ATOM 715 O GLU A 47 -6.515 5.610 -9.475 1.00 0.00 O ATOM 716 CB GLU A 47 -8.993 5.362 -7.168 1.00 0.00 C ATOM 717 CG GLU A 47 -9.846 4.808 -8.292 1.00 0.00 C ATOM 718 CD GLU A 47 -11.317 5.042 -8.059 1.00 0.00 C ATOM 719 OE1 GLU A 47 -11.734 6.214 -8.064 1.00 0.00 O ATOM 720 OE2 GLU A 47 -12.048 4.058 -7.850 1.00 0.00 O ATOM 0 H GLU A 47 -7.435 5.543 -5.297 1.00 0.00 H new ATOM 0 HA GLU A 47 -7.332 4.093 -7.702 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -9.319 4.920 -6.226 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -9.163 6.436 -7.092 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -9.551 5.272 -9.233 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -9.661 3.738 -8.393 1.00 0.00 H new ATOM 727 N LYS A 48 -6.893 7.353 -8.117 1.00 0.00 N ATOM 728 CA LYS A 48 -6.384 8.313 -9.091 1.00 0.00 C ATOM 729 C LYS A 48 -4.875 8.533 -8.982 1.00 0.00 C ATOM 730 O LYS A 48 -4.213 8.803 -9.986 1.00 0.00 O ATOM 731 CB LYS A 48 -7.121 9.652 -8.987 1.00 0.00 C ATOM 732 CG LYS A 48 -7.073 10.302 -7.612 1.00 0.00 C ATOM 733 CD LYS A 48 -7.702 11.689 -7.633 1.00 0.00 C ATOM 734 CE LYS A 48 -7.748 12.307 -6.244 1.00 0.00 C ATOM 735 NZ LYS A 48 -8.314 13.683 -6.256 1.00 0.00 N ATOM 0 H LYS A 48 -7.215 7.760 -7.239 1.00 0.00 H new ATOM 0 HA LYS A 48 -6.575 7.876 -10.071 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -6.695 10.343 -9.715 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -8.164 9.499 -9.265 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -7.597 9.674 -6.892 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -6.038 10.375 -7.278 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -7.133 12.336 -8.301 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -8.713 11.624 -8.036 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -8.347 11.676 -5.588 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -6.741 12.334 -5.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -8.325 14.062 -5.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -7.729 14.294 -6.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -9.285 13.656 -6.628 1.00 0.00 H new ATOM 749 N ASP A 49 -4.326 8.435 -7.777 1.00 0.00 N ATOM 750 CA ASP A 49 -2.893 8.643 -7.585 1.00 0.00 C ATOM 751 C ASP A 49 -2.111 7.429 -8.075 1.00 0.00 C ATOM 752 O ASP A 49 -1.208 7.556 -8.901 1.00 0.00 O ATOM 753 CB ASP A 49 -2.573 8.931 -6.116 1.00 0.00 C ATOM 754 CG ASP A 49 -3.274 10.170 -5.591 1.00 0.00 C ATOM 755 OD1 ASP A 49 -4.520 10.195 -5.579 1.00 0.00 O ATOM 756 OD2 ASP A 49 -2.579 11.116 -5.177 1.00 0.00 O ATOM 0 H ASP A 49 -4.843 8.215 -6.926 1.00 0.00 H new ATOM 0 HA ASP A 49 -2.593 9.511 -8.172 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -2.863 8.072 -5.511 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -1.496 9.053 -6.001 1.00 0.00 H new ATOM 761 N GLY A 50 -2.480 6.251 -7.583 1.00 0.00 N ATOM 762 CA GLY A 50 -1.823 5.026 -8.003 1.00 0.00 C ATOM 763 C GLY A 50 -0.474 4.792 -7.352 1.00 0.00 C ATOM 764 O GLY A 50 0.236 3.856 -7.719 1.00 0.00 O ATOM 0 H GLY A 50 -3.225 6.122 -6.898 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -2.474 4.182 -7.778 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -1.693 5.049 -9.085 1.00 0.00 H new ATOM 768 N LYS A 51 -0.111 5.633 -6.394 1.00 0.00 N ATOM 769 CA LYS A 51 1.164 5.500 -5.704 1.00 0.00 C ATOM 770 C LYS A 51 1.091 4.418 -4.637 1.00 0.00 C ATOM 771 O LYS A 51 0.377 4.569 -3.645 1.00 0.00 O ATOM 772 CB LYS A 51 1.548 6.828 -5.087 1.00 0.00 C ATOM 773 CG LYS A 51 1.974 7.844 -6.122 1.00 0.00 C ATOM 774 CD LYS A 51 1.985 9.228 -5.535 1.00 0.00 C ATOM 775 CE LYS A 51 2.561 10.248 -6.500 1.00 0.00 C ATOM 776 NZ LYS A 51 3.985 9.964 -6.821 1.00 0.00 N ATOM 0 H LYS A 51 -0.683 6.416 -6.077 1.00 0.00 H new ATOM 0 HA LYS A 51 1.926 5.207 -6.426 1.00 0.00 H new ATOM 0 HB2 LYS A 51 0.702 7.221 -4.523 1.00 0.00 H new ATOM 0 HB3 LYS A 51 2.361 6.674 -4.377 1.00 0.00 H new ATOM 0 HG2 LYS A 51 2.967 7.595 -6.497 1.00 0.00 H new ATOM 0 HG3 LYS A 51 1.294 7.810 -6.973 1.00 0.00 H new ATOM 0 HD2 LYS A 51 0.969 9.516 -5.266 1.00 0.00 H new ATOM 0 HD3 LYS A 51 2.570 9.228 -4.615 1.00 0.00 H new ATOM 0 HE2 LYS A 51 1.975 10.250 -7.419 1.00 0.00 H new ATOM 0 HE3 LYS A 51 2.478 11.245 -6.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 4.428 10.816 -7.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 4.488 9.687 -5.954 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 4.037 9.190 -7.514 1.00 0.00 H new ATOM 790 N TYR A 52 1.811 3.324 -4.848 1.00 0.00 N ATOM 791 CA TYR A 52 1.799 2.220 -3.908 1.00 0.00 C ATOM 792 C TYR A 52 3.166 1.555 -3.820 1.00 0.00 C ATOM 793 O TYR A 52 4.061 1.824 -4.623 1.00 0.00 O ATOM 794 CB TYR A 52 0.763 1.180 -4.351 1.00 0.00 C ATOM 795 CG TYR A 52 1.191 0.381 -5.572 1.00 0.00 C ATOM 796 CD1 TYR A 52 1.920 -0.796 -5.439 1.00 0.00 C ATOM 797 CD2 TYR A 52 0.886 0.814 -6.857 1.00 0.00 C ATOM 798 CE1 TYR A 52 2.331 -1.515 -6.542 1.00 0.00 C ATOM 799 CE2 TYR A 52 1.294 0.098 -7.968 1.00 0.00 C ATOM 800 CZ TYR A 52 2.014 -1.065 -7.803 1.00 0.00 C ATOM 801 OH TYR A 52 2.422 -1.783 -8.906 1.00 0.00 O ATOM 0 H TYR A 52 2.409 3.181 -5.662 1.00 0.00 H new ATOM 0 HA TYR A 52 1.542 2.615 -2.925 1.00 0.00 H new ATOM 0 HB2 TYR A 52 0.573 0.494 -3.526 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -0.178 1.686 -4.569 1.00 0.00 H new ATOM 0 HD1 TYR A 52 2.170 -1.155 -4.451 1.00 0.00 H new ATOM 0 HD2 TYR A 52 0.321 1.725 -6.990 1.00 0.00 H new ATOM 0 HE1 TYR A 52 2.898 -2.426 -6.417 1.00 0.00 H new ATOM 0 HE2 TYR A 52 1.049 0.449 -8.960 1.00 0.00 H new ATOM 0 HH TYR A 52 2.117 -1.332 -9.721 1.00 0.00 H new ATOM 811 N GLY A 53 3.294 0.659 -2.863 1.00 0.00 N ATOM 812 CA GLY A 53 4.514 -0.082 -2.680 1.00 0.00 C ATOM 813 C GLY A 53 4.283 -1.270 -1.787 1.00 0.00 C ATOM 814 O GLY A 53 3.263 -1.340 -1.097 1.00 0.00 O ATOM 0 H GLY A 53 2.557 0.429 -2.196 1.00 0.00 H new ATOM 0 HA2 GLY A 53 4.892 -0.415 -3.647 1.00 0.00 H new ATOM 0 HA3 GLY A 53 5.276 0.564 -2.245 1.00 0.00 H new ATOM 818 N PHE A 54 5.200 -2.219 -1.809 1.00 0.00 N ATOM 819 CA PHE A 54 5.049 -3.414 -1.002 1.00 0.00 C ATOM 820 C PHE A 54 5.645 -3.212 0.382 1.00 0.00 C ATOM 821 O PHE A 54 6.659 -2.529 0.538 1.00 0.00 O ATOM 822 CB PHE A 54 5.675 -4.618 -1.705 1.00 0.00 C ATOM 823 CG PHE A 54 5.000 -4.972 -3.005 1.00 0.00 C ATOM 824 CD1 PHE A 54 3.824 -4.344 -3.389 1.00 0.00 C ATOM 825 CD2 PHE A 54 5.542 -5.931 -3.843 1.00 0.00 C ATOM 826 CE1 PHE A 54 3.201 -4.662 -4.579 1.00 0.00 C ATOM 827 CE2 PHE A 54 4.925 -6.256 -5.039 1.00 0.00 C ATOM 828 CZ PHE A 54 3.753 -5.620 -5.408 1.00 0.00 C ATOM 0 H PHE A 54 6.050 -2.186 -2.372 1.00 0.00 H new ATOM 0 HA PHE A 54 3.985 -3.613 -0.877 1.00 0.00 H new ATOM 0 HB2 PHE A 54 6.728 -4.410 -1.896 1.00 0.00 H new ATOM 0 HB3 PHE A 54 5.636 -5.479 -1.038 1.00 0.00 H new ATOM 0 HD1 PHE A 54 3.389 -3.594 -2.746 1.00 0.00 H new ATOM 0 HD2 PHE A 54 6.457 -6.431 -3.561 1.00 0.00 H new ATOM 0 HE1 PHE A 54 2.285 -4.164 -4.861 1.00 0.00 H new ATOM 0 HE2 PHE A 54 5.359 -7.006 -5.684 1.00 0.00 H new ATOM 0 HZ PHE A 54 3.271 -5.871 -6.341 1.00 0.00 H new ATOM 838 N CYS A 55 4.994 -3.783 1.382 1.00 0.00 N ATOM 839 CA CYS A 55 5.432 -3.644 2.762 1.00 0.00 C ATOM 840 C CYS A 55 6.281 -4.820 3.209 1.00 0.00 C ATOM 841 O CYS A 55 5.939 -5.977 2.954 1.00 0.00 O ATOM 842 CB CYS A 55 4.218 -3.549 3.682 1.00 0.00 C ATOM 843 SG CYS A 55 2.919 -2.421 3.089 1.00 0.00 S ATOM 0 H CYS A 55 4.155 -4.351 1.263 1.00 0.00 H new ATOM 0 HA CYS A 55 6.035 -2.738 2.820 1.00 0.00 H new ATOM 0 HB2 CYS A 55 3.791 -4.544 3.805 1.00 0.00 H new ATOM 0 HB3 CYS A 55 4.548 -3.219 4.667 1.00 0.00 H new