USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 338 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: B 4 GLN : amide:sc= 0.256 K(o=0.54,f=-1.7) USER MOD Set 1.2: B 10 HIS : no HE2:sc= 0.289 K(o=0.54,f=-2.7) USER MOD Single : A 5 GLN : amide:sc= -0.0277 X(o=-0.028,f=-0.028) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -27:sc= 1.2 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.0466 X(o=-0.047,f=-0.14) USER MOD Single : A 18 ASN : amide:sc= 0.588 K(o=0.59,f=0) USER MOD Single : A 19 TYR OH : rot 15:sc= 0.172 USER MOD Single : A 21 ASN : amide:sc= 0.322 K(o=0.32,f=-2.2!) USER MOD Single : B 1 PHE N :NH3+ 135:sc= 0.0811 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= -0.0209 K(o=-0.021,f=-1.5!) USER MOD Single : B 5 HIS : no HD1:sc= -2.89 K(o=-2.9,f=-6.2!) USER MOD Single : B 9 SER OG : rot 180:sc= 0.148 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N VAL A 3 2.857 2.520 -5.735 1.00 25.00 N ATOM 30 CA VAL A 3 3.733 2.356 -6.896 1.00 25.00 C ATOM 31 C VAL A 3 3.975 0.877 -7.157 1.00 25.00 C ATOM 32 O VAL A 3 3.951 0.416 -8.287 1.00 25.00 O ATOM 33 CB VAL A 3 5.097 3.060 -6.663 1.00 25.00 C ATOM 34 CG1 VAL A 3 5.982 2.975 -7.922 1.00 25.00 C ATOM 35 CG2 VAL A 3 4.866 4.529 -6.264 1.00 25.00 C ATOM 0 HA VAL A 3 3.243 2.810 -7.757 1.00 25.00 H new ATOM 0 HB VAL A 3 5.617 2.550 -5.852 1.00 25.00 H new ATOM 0 HG11 VAL A 3 6.932 3.475 -7.734 1.00 25.00 H new ATOM 0 HG12 VAL A 3 6.165 1.929 -8.168 1.00 25.00 H new ATOM 0 HG13 VAL A 3 5.476 3.460 -8.756 1.00 25.00 H new ATOM 0 HG21 VAL A 3 5.827 5.017 -6.102 1.00 25.00 H new ATOM 0 HG22 VAL A 3 4.328 5.042 -7.061 1.00 25.00 H new ATOM 0 HG23 VAL A 3 4.279 4.569 -5.346 1.00 25.00 H new ATOM 45 N GLU A 4 4.174 0.132 -6.083 1.00 25.00 N ATOM 46 CA GLU A 4 4.417 -1.301 -6.166 1.00 25.00 C ATOM 47 C GLU A 4 3.223 -2.009 -6.796 1.00 25.00 C ATOM 48 O GLU A 4 3.398 -2.891 -7.630 1.00 25.00 O ATOM 49 CB GLU A 4 4.673 -1.842 -4.758 1.00 25.00 C ATOM 50 CG GLU A 4 5.106 -3.290 -4.671 1.00 25.00 C ATOM 51 CD GLU A 4 5.243 -3.750 -3.248 1.00 25.00 C ATOM 52 OE1 GLU A 4 4.956 -3.059 -2.291 1.00 25.00 O ATOM 53 OE2 GLU A 4 5.704 -4.941 -3.132 1.00 25.00 O ATOM 0 H GLU A 4 4.172 0.500 -5.132 1.00 25.00 H new ATOM 0 HA GLU A 4 5.289 -1.486 -6.794 1.00 25.00 H new ATOM 0 HB2 GLU A 4 5.439 -1.226 -4.287 1.00 25.00 H new ATOM 0 HB3 GLU A 4 3.762 -1.720 -4.172 1.00 25.00 H new ATOM 0 HG2 GLU A 4 4.379 -3.918 -5.187 1.00 25.00 H new ATOM 0 HG3 GLU A 4 6.058 -3.416 -5.186 1.00 25.00 H new ATOM 61 N GLN A 5 2.012 -1.609 -6.426 1.00 25.00 N ATOM 62 CA GLN A 5 0.819 -2.246 -6.976 1.00 25.00 C ATOM 63 C GLN A 5 0.738 -2.008 -8.482 1.00 25.00 C ATOM 64 O GLN A 5 0.435 -2.923 -9.239 1.00 25.00 O ATOM 65 CB GLN A 5 -0.470 -1.729 -6.315 1.00 25.00 C ATOM 66 CG GLN A 5 -0.522 -1.797 -4.773 1.00 25.00 C ATOM 67 CD GLN A 5 0.223 -2.982 -4.172 1.00 25.00 C ATOM 68 OE1 GLN A 5 1.235 -2.809 -3.494 1.00 25.00 O ATOM 69 NE2 GLN A 5 -0.281 -4.170 -4.386 1.00 25.00 N ATOM 0 H GLN A 5 1.830 -0.859 -5.759 1.00 25.00 H new ATOM 0 HA GLN A 5 0.904 -3.313 -6.769 1.00 25.00 H new ATOM 0 HB2 GLN A 5 -0.617 -0.692 -6.617 1.00 25.00 H new ATOM 0 HB3 GLN A 5 -1.310 -2.299 -6.711 1.00 25.00 H new ATOM 0 HG2 GLN A 5 -0.104 -0.876 -4.366 1.00 25.00 H new ATOM 0 HG3 GLN A 5 -1.565 -1.841 -4.458 1.00 25.00 H new ATOM 0 HE21 GLN A 5 -1.122 -4.272 -4.954 1.00 25.00 H new ATOM 0 HE22 GLN A 5 0.167 -4.994 -3.985 1.00 25.00 H new ATOM 78 N CYS A 6 1.043 -0.792 -8.920 1.00 25.00 N ATOM 79 CA CYS A 6 0.977 -0.455 -10.345 1.00 25.00 C ATOM 80 C CYS A 6 2.146 -1.038 -11.128 1.00 25.00 C ATOM 81 O CYS A 6 2.095 -1.142 -12.353 1.00 25.00 O ATOM 82 CB CYS A 6 0.937 1.065 -10.530 1.00 25.00 C ATOM 83 SG CYS A 6 -0.443 1.885 -9.655 1.00 25.00 S ATOM 0 H CYS A 6 1.337 -0.024 -8.316 1.00 25.00 H new ATOM 0 HA CYS A 6 0.061 -0.897 -10.738 1.00 25.00 H new ATOM 0 HB2 CYS A 6 1.878 1.488 -10.179 1.00 25.00 H new ATOM 0 HB3 CYS A 6 0.863 1.289 -11.594 1.00 25.00 H new ATOM 88 N CYS A 7 3.188 -1.438 -10.418 1.00 25.00 N ATOM 89 CA CYS A 7 4.331 -2.075 -11.046 1.00 25.00 C ATOM 90 C CYS A 7 4.059 -3.566 -11.265 1.00 25.00 C ATOM 91 O CYS A 7 4.367 -4.109 -12.317 1.00 25.00 O ATOM 92 CB CYS A 7 5.579 -1.920 -10.174 1.00 25.00 C ATOM 93 SG CYS A 7 6.639 -0.527 -10.675 1.00 25.00 S ATOM 0 H CYS A 7 3.265 -1.332 -9.406 1.00 25.00 H new ATOM 0 HA CYS A 7 4.498 -1.590 -12.008 1.00 25.00 H new ATOM 0 HB2 CYS A 7 5.274 -1.781 -9.137 1.00 25.00 H new ATOM 0 HB3 CYS A 7 6.159 -2.842 -10.215 1.00 25.00 H new ATOM 98 N THR A 8 3.505 -4.232 -10.258 1.00 25.00 N ATOM 99 CA THR A 8 3.276 -5.682 -10.342 1.00 25.00 C ATOM 100 C THR A 8 1.972 -6.032 -11.066 1.00 25.00 C ATOM 101 O THR A 8 1.860 -7.090 -11.680 1.00 25.00 O ATOM 102 CB THR A 8 3.310 -6.340 -8.924 1.00 25.00 C ATOM 103 OG1 THR A 8 3.372 -7.761 -9.051 1.00 25.00 O ATOM 104 CG2 THR A 8 2.081 -6.001 -8.096 1.00 25.00 C ATOM 0 H THR A 8 3.207 -3.804 -9.382 1.00 25.00 H new ATOM 0 HA THR A 8 4.092 -6.090 -10.938 1.00 25.00 H new ATOM 0 HB THR A 8 4.192 -5.946 -8.418 1.00 25.00 H new ATOM 0 HG1 THR A 8 3.395 -8.168 -8.160 1.00 25.00 H new ATOM 0 HG21 THR A 8 2.155 -6.483 -7.121 1.00 25.00 H new ATOM 0 HG22 THR A 8 2.018 -4.921 -7.963 1.00 25.00 H new ATOM 0 HG23 THR A 8 1.187 -6.356 -8.609 1.00 25.00 H new ATOM 112 N SER A 9 0.997 -5.133 -11.032 1.00 25.00 N ATOM 113 CA SER A 9 -0.282 -5.369 -11.691 1.00 25.00 C ATOM 114 C SER A 9 -0.658 -4.119 -12.467 1.00 25.00 C ATOM 115 O SER A 9 0.130 -3.193 -12.529 1.00 25.00 O ATOM 116 CB SER A 9 -1.361 -5.723 -10.663 1.00 25.00 C ATOM 117 OG SER A 9 -1.656 -4.613 -9.834 1.00 25.00 O ATOM 0 H SER A 9 1.067 -4.234 -10.555 1.00 25.00 H new ATOM 0 HA SER A 9 -0.198 -6.213 -12.376 1.00 25.00 H new ATOM 0 HB2 SER A 9 -2.266 -6.048 -11.177 1.00 25.00 H new ATOM 0 HB3 SER A 9 -1.024 -6.560 -10.051 1.00 25.00 H new ATOM 0 HG SER A 9 -0.872 -4.027 -9.781 1.00 25.00 H new ATOM 123 N ILE A 10 -1.797 -4.107 -13.138 1.00 25.00 N ATOM 124 CA ILE A 10 -2.174 -2.944 -13.940 1.00 25.00 C ATOM 125 C ILE A 10 -3.143 -2.100 -13.130 1.00 25.00 C ATOM 126 O ILE A 10 -4.256 -2.521 -12.838 1.00 25.00 O ATOM 127 CB ILE A 10 -2.823 -3.338 -15.305 1.00 25.00 C ATOM 128 CG1 ILE A 10 -1.799 -4.059 -16.201 1.00 25.00 C ATOM 129 CG2 ILE A 10 -3.288 -2.085 -16.062 1.00 25.00 C ATOM 130 CD1 ILE A 10 -2.028 -5.557 -16.368 1.00 25.00 C ATOM 0 H ILE A 10 -2.470 -4.873 -13.148 1.00 25.00 H new ATOM 0 HA ILE A 10 -1.269 -2.384 -14.176 1.00 25.00 H new ATOM 0 HB ILE A 10 -3.669 -3.990 -15.087 1.00 25.00 H new ATOM 0 HG12 ILE A 10 -1.810 -3.593 -17.186 1.00 25.00 H new ATOM 0 HG13 ILE A 10 -0.803 -3.903 -15.786 1.00 25.00 H new ATOM 0 HG21 ILE A 10 -3.738 -2.379 -17.011 1.00 25.00 H new ATOM 0 HG22 ILE A 10 -4.024 -1.550 -15.462 1.00 25.00 H new ATOM 0 HG23 ILE A 10 -2.433 -1.436 -16.251 1.00 25.00 H new ATOM 0 HD11 ILE A 10 -1.256 -5.973 -17.015 1.00 25.00 H new ATOM 0 HD12 ILE A 10 -1.985 -6.043 -15.393 1.00 25.00 H new ATOM 0 HD13 ILE A 10 -3.007 -5.728 -16.815 1.00 25.00 H new ATOM 142 N CYS A 11 -2.718 -0.896 -12.789 1.00 25.00 N ATOM 143 CA CYS A 11 -3.600 0.050 -12.127 1.00 25.00 C ATOM 144 C CYS A 11 -4.510 0.651 -13.187 1.00 25.00 C ATOM 145 O CYS A 11 -4.045 1.328 -14.103 1.00 25.00 O ATOM 146 CB CYS A 11 -2.798 1.161 -11.447 1.00 25.00 C ATOM 147 SG CYS A 11 -2.026 0.631 -9.887 1.00 25.00 S ATOM 0 H CYS A 11 -1.773 -0.551 -12.958 1.00 25.00 H new ATOM 0 HA CYS A 11 -4.179 -0.461 -11.358 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -2.023 1.511 -12.129 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -3.456 2.008 -11.251 1.00 25.00 H new ATOM 152 N SER A 12 -5.803 0.410 -13.048 1.00 25.00 N ATOM 153 CA SER A 12 -6.792 1.013 -13.933 1.00 25.00 C ATOM 154 C SER A 12 -6.788 2.514 -13.681 1.00 25.00 C ATOM 155 O SER A 12 -6.312 2.965 -12.641 1.00 25.00 O ATOM 156 CB SER A 12 -8.175 0.437 -13.634 1.00 25.00 C ATOM 157 OG SER A 12 -8.141 -0.975 -13.720 1.00 25.00 O ATOM 0 H SER A 12 -6.195 -0.200 -12.330 1.00 25.00 H new ATOM 0 HA SER A 12 -6.551 0.803 -14.975 1.00 25.00 H new ATOM 0 HB2 SER A 12 -8.497 0.741 -12.638 1.00 25.00 H new ATOM 0 HB3 SER A 12 -8.904 0.835 -14.340 1.00 25.00 H new ATOM 0 HG SER A 12 -9.031 -1.336 -13.525 1.00 25.00 H new ATOM 163 N LEU A 13 -7.352 3.287 -14.601 1.00 25.00 N ATOM 164 CA LEU A 13 -7.371 4.747 -14.473 1.00 25.00 C ATOM 165 C LEU A 13 -7.949 5.226 -13.135 1.00 25.00 C ATOM 166 O LEU A 13 -7.478 6.196 -12.574 1.00 25.00 O ATOM 167 CB LEU A 13 -8.131 5.371 -15.655 1.00 25.00 C ATOM 168 CG LEU A 13 -9.648 5.126 -15.745 1.00 25.00 C ATOM 169 CD1 LEU A 13 -10.421 6.335 -15.223 1.00 25.00 C ATOM 170 CD2 LEU A 13 -10.046 4.840 -17.189 1.00 25.00 C ATOM 0 H LEU A 13 -7.803 2.932 -15.444 1.00 25.00 H new ATOM 0 HA LEU A 13 -6.334 5.083 -14.492 1.00 25.00 H new ATOM 0 HB2 LEU A 13 -7.967 6.448 -15.627 1.00 25.00 H new ATOM 0 HB3 LEU A 13 -7.678 5.004 -16.576 1.00 25.00 H new ATOM 0 HG LEU A 13 -9.895 4.263 -15.127 1.00 25.00 H new ATOM 0 HD11 LEU A 13 -11.491 6.141 -15.295 1.00 25.00 H new ATOM 0 HD12 LEU A 13 -10.154 6.515 -14.182 1.00 25.00 H new ATOM 0 HD13 LEU A 13 -10.170 7.212 -15.819 1.00 25.00 H new ATOM 0 HD21 LEU A 13 -11.121 4.668 -17.243 1.00 25.00 H new ATOM 0 HD22 LEU A 13 -9.783 5.693 -17.815 1.00 25.00 H new ATOM 0 HD23 LEU A 13 -9.519 3.954 -17.543 1.00 25.00 H new ATOM 182 N TYR A 14 -8.913 4.495 -12.595 1.00 25.00 N ATOM 183 CA TYR A 14 -9.530 4.848 -11.317 1.00 25.00 C ATOM 184 C TYR A 14 -8.532 4.801 -10.159 1.00 25.00 C ATOM 185 O TYR A 14 -8.549 5.638 -9.271 1.00 25.00 O ATOM 186 CB TYR A 14 -10.674 3.875 -11.045 1.00 25.00 C ATOM 187 CG TYR A 14 -11.540 3.646 -12.265 1.00 25.00 C ATOM 188 CD1 TYR A 14 -12.449 4.631 -12.703 1.00 25.00 C ATOM 189 CD2 TYR A 14 -11.445 2.444 -13.000 1.00 25.00 C ATOM 190 CE1 TYR A 14 -13.248 4.419 -13.861 1.00 25.00 C ATOM 191 CE2 TYR A 14 -12.237 2.235 -14.160 1.00 25.00 C ATOM 192 CZ TYR A 14 -13.128 3.226 -14.579 1.00 25.00 C ATOM 193 OH TYR A 14 -13.886 3.019 -15.702 1.00 25.00 O ATOM 0 H TYR A 14 -9.289 3.648 -13.022 1.00 25.00 H new ATOM 0 HA TYR A 14 -9.896 5.872 -11.386 1.00 25.00 H new ATOM 0 HB2 TYR A 14 -10.265 2.922 -10.709 1.00 25.00 H new ATOM 0 HB3 TYR A 14 -11.290 4.261 -10.233 1.00 25.00 H new ATOM 0 HD1 TYR A 14 -12.540 5.556 -12.154 1.00 25.00 H new ATOM 0 HD2 TYR A 14 -10.761 1.674 -12.676 1.00 25.00 H new ATOM 0 HE1 TYR A 14 -13.945 5.178 -14.184 1.00 25.00 H new ATOM 0 HE2 TYR A 14 -12.151 1.313 -14.716 1.00 25.00 H new ATOM 0 HH TYR A 14 -13.678 2.139 -16.080 1.00 25.00 H new ATOM 203 N GLN A 15 -7.640 3.824 -10.195 1.00 25.00 N ATOM 204 CA GLN A 15 -6.600 3.683 -9.176 1.00 25.00 C ATOM 205 C GLN A 15 -5.545 4.760 -9.386 1.00 25.00 C ATOM 206 O GLN A 15 -5.024 5.337 -8.439 1.00 25.00 O ATOM 207 CB GLN A 15 -5.944 2.306 -9.284 1.00 25.00 C ATOM 208 CG GLN A 15 -6.878 1.150 -8.957 1.00 25.00 C ATOM 209 CD GLN A 15 -7.309 1.158 -7.503 1.00 25.00 C ATOM 210 OE1 GLN A 15 -6.489 1.245 -6.609 1.00 25.00 O ATOM 211 NE2 GLN A 15 -8.592 1.083 -7.266 1.00 25.00 N ATOM 0 H GLN A 15 -7.612 3.110 -10.923 1.00 25.00 H new ATOM 0 HA GLN A 15 -7.049 3.788 -8.188 1.00 25.00 H new ATOM 0 HB2 GLN A 15 -5.561 2.175 -10.296 1.00 25.00 H new ATOM 0 HB3 GLN A 15 -5.087 2.269 -8.612 1.00 25.00 H new ATOM 0 HG2 GLN A 15 -7.759 1.205 -9.596 1.00 25.00 H new ATOM 0 HG3 GLN A 15 -6.379 0.207 -9.182 1.00 25.00 H new ATOM 0 HE21 GLN A 15 -9.251 1.011 -8.042 1.00 25.00 H new ATOM 0 HE22 GLN A 15 -8.935 1.097 -6.305 1.00 25.00 H new ATOM 220 N LEU A 16 -5.254 5.039 -10.645 1.00 25.00 N ATOM 221 CA LEU A 16 -4.271 6.056 -11.014 1.00 25.00 C ATOM 222 C LEU A 16 -4.685 7.461 -10.560 1.00 25.00 C ATOM 223 O LEU A 16 -3.836 8.257 -10.189 1.00 25.00 O ATOM 224 CB LEU A 16 -4.001 6.011 -12.520 1.00 25.00 C ATOM 225 CG LEU A 16 -3.223 4.767 -12.995 1.00 25.00 C ATOM 226 CD1 LEU A 16 -3.169 4.718 -14.512 1.00 25.00 C ATOM 227 CD2 LEU A 16 -1.791 4.747 -12.446 1.00 25.00 C ATOM 0 H LEU A 16 -5.688 4.572 -11.441 1.00 25.00 H new ATOM 0 HA LEU A 16 -3.345 5.825 -10.488 1.00 25.00 H new ATOM 0 HB2 LEU A 16 -4.954 6.051 -13.048 1.00 25.00 H new ATOM 0 HB3 LEU A 16 -3.442 6.903 -12.803 1.00 25.00 H new ATOM 0 HG LEU A 16 -3.755 3.895 -12.614 1.00 25.00 H new ATOM 0 HD11 LEU A 16 -2.616 3.833 -14.828 1.00 25.00 H new ATOM 0 HD12 LEU A 16 -4.182 4.674 -14.911 1.00 25.00 H new ATOM 0 HD13 LEU A 16 -2.670 5.611 -14.887 1.00 25.00 H new ATOM 0 HD21 LEU A 16 -1.277 3.855 -12.804 1.00 25.00 H new ATOM 0 HD22 LEU A 16 -1.258 5.635 -12.787 1.00 25.00 H new ATOM 0 HD23 LEU A 16 -1.819 4.737 -11.356 1.00 25.00 H new ATOM 239 N GLU A 17 -5.979 7.760 -10.561 1.00 25.00 N ATOM 240 CA GLU A 17 -6.474 9.070 -10.100 1.00 25.00 C ATOM 241 C GLU A 17 -6.030 9.423 -8.670 1.00 25.00 C ATOM 242 O GLU A 17 -5.949 10.592 -8.327 1.00 25.00 O ATOM 243 CB GLU A 17 -8.007 9.110 -10.159 1.00 25.00 C ATOM 244 CG GLU A 17 -8.570 9.251 -11.565 1.00 25.00 C ATOM 245 CD GLU A 17 -10.069 9.170 -11.596 1.00 25.00 C ATOM 246 OE1 GLU A 17 -10.681 8.168 -11.858 1.00 25.00 O ATOM 247 OE2 GLU A 17 -10.652 10.284 -11.332 1.00 25.00 O ATOM 0 H GLU A 17 -6.710 7.121 -10.873 1.00 25.00 H new ATOM 0 HA GLU A 17 -6.038 9.807 -10.774 1.00 25.00 H new ATOM 0 HB2 GLU A 17 -8.401 8.198 -9.711 1.00 25.00 H new ATOM 0 HB3 GLU A 17 -8.362 9.943 -9.552 1.00 25.00 H new ATOM 0 HG2 GLU A 17 -8.252 10.205 -11.986 1.00 25.00 H new ATOM 0 HG3 GLU A 17 -8.154 8.468 -12.199 1.00 25.00 H new ATOM 255 N ASN A 18 -5.704 8.425 -7.858 1.00 25.00 N ATOM 256 CA ASN A 18 -5.232 8.661 -6.481 1.00 25.00 C ATOM 257 C ASN A 18 -3.903 9.430 -6.429 1.00 25.00 C ATOM 258 O ASN A 18 -3.599 10.080 -5.439 1.00 25.00 O ATOM 259 CB ASN A 18 -5.089 7.343 -5.715 1.00 25.00 C ATOM 260 CG ASN A 18 -6.419 6.722 -5.385 1.00 25.00 C ATOM 261 OD1 ASN A 18 -7.121 7.173 -4.502 1.00 25.00 O ATOM 262 ND2 ASN A 18 -6.767 5.682 -6.085 1.00 25.00 N ATOM 0 H ASN A 18 -5.755 7.441 -8.121 1.00 25.00 H new ATOM 0 HA ASN A 18 -5.992 9.281 -6.005 1.00 25.00 H new ATOM 0 HB2 ASN A 18 -4.502 6.643 -6.309 1.00 25.00 H new ATOM 0 HB3 ASN A 18 -4.536 7.520 -4.793 1.00 25.00 H new ATOM 0 HD21 ASN A 18 -7.656 5.217 -5.900 1.00 25.00 H new ATOM 0 HD22 ASN A 18 -6.151 5.332 -6.819 1.00 25.00 H new ATOM 269 N TYR A 19 -3.095 9.312 -7.474 1.00 25.00 N ATOM 270 CA TYR A 19 -1.805 10.015 -7.547 1.00 25.00 C ATOM 271 C TYR A 19 -2.006 11.512 -7.818 1.00 25.00 C ATOM 272 O TYR A 19 -1.056 12.295 -7.795 1.00 25.00 O ATOM 273 CB TYR A 19 -0.986 9.464 -8.705 1.00 25.00 C ATOM 274 CG TYR A 19 -0.379 8.098 -8.487 1.00 25.00 C ATOM 275 CD1 TYR A 19 -1.108 6.923 -8.751 1.00 25.00 C ATOM 276 CD2 TYR A 19 0.956 7.977 -8.055 1.00 25.00 C ATOM 277 CE1 TYR A 19 -0.513 5.651 -8.603 1.00 25.00 C ATOM 278 CE2 TYR A 19 1.555 6.706 -7.902 1.00 25.00 C ATOM 279 CZ TYR A 19 0.815 5.554 -8.187 1.00 25.00 C ATOM 280 OH TYR A 19 1.396 4.325 -8.057 1.00 25.00 O ATOM 0 H TYR A 19 -3.304 8.736 -8.289 1.00 25.00 H new ATOM 0 HA TYR A 19 -1.300 9.869 -6.592 1.00 25.00 H new ATOM 0 HB2 TYR A 19 -1.623 9.421 -9.588 1.00 25.00 H new ATOM 0 HB3 TYR A 19 -0.183 10.167 -8.925 1.00 25.00 H new ATOM 0 HD1 TYR A 19 -2.137 6.995 -9.071 1.00 25.00 H new ATOM 0 HD2 TYR A 19 1.529 8.866 -7.838 1.00 25.00 H new ATOM 0 HE1 TYR A 19 -1.083 4.758 -8.811 1.00 25.00 H new ATOM 0 HE2 TYR A 19 2.578 6.625 -7.567 1.00 25.00 H new ATOM 0 HH TYR A 19 0.843 3.652 -8.506 1.00 25.00 H new ATOM 290 N CYS A 20 -3.227 11.893 -8.157 1.00 25.00 N ATOM 291 CA CYS A 20 -3.517 13.267 -8.535 1.00 25.00 C ATOM 292 C CYS A 20 -4.077 14.037 -7.348 1.00 25.00 C ATOM 293 O CYS A 20 -4.965 13.582 -6.635 1.00 25.00 O ATOM 294 CB CYS A 20 -4.500 13.279 -9.705 1.00 25.00 C ATOM 295 SG CYS A 20 -3.941 12.206 -11.070 1.00 25.00 S ATOM 0 H CYS A 20 -4.034 11.270 -8.178 1.00 25.00 H new ATOM 0 HA CYS A 20 -2.594 13.757 -8.847 1.00 25.00 H new ATOM 0 HB2 CYS A 20 -5.480 12.948 -9.360 1.00 25.00 H new ATOM 0 HB3 CYS A 20 -4.619 14.299 -10.070 1.00 25.00 H new ATOM 300 N ASN A 21 -3.542 15.232 -7.128 1.00 25.00 N ATOM 301 CA ASN A 21 -3.954 16.121 -6.039 1.00 25.00 C ATOM 302 C ASN A 21 -5.375 16.682 -6.247 1.00 25.00 C ATOM 303 O ASN A 21 -5.633 17.833 -6.535 1.00 25.00 O ATOM 304 CB ASN A 21 -2.892 17.239 -5.848 1.00 25.00 C ATOM 305 CG ASN A 21 -2.446 17.803 -7.176 1.00 25.00 C ATOM 306 OD1 ASN A 21 -1.662 17.237 -7.903 1.00 25.00 O ATOM 307 ND2 ASN A 21 -2.967 18.966 -7.531 1.00 25.00 N ATOM 308 OXT ASN A 21 -6.313 15.798 -6.063 1.00 25.00 O ATOM 0 H ASN A 21 -2.798 15.620 -7.708 1.00 25.00 H new ATOM 0 HA ASN A 21 -4.007 15.540 -5.118 1.00 25.00 H new ATOM 0 HB2 ASN A 21 -3.307 18.037 -5.232 1.00 25.00 H new ATOM 0 HB3 ASN A 21 -2.031 16.838 -5.313 1.00 25.00 H new ATOM 0 HD21 ASN A 21 -2.708 19.390 -8.422 1.00 25.00 H new ATOM 0 HD22 ASN A 21 -3.628 19.439 -6.914 1.00 25.00 H new ATOM 317 N PHE B 1 -8.292 2.334 -22.352 1.00 25.00 N ATOM 318 CA PHE B 1 -7.008 2.267 -21.600 1.00 25.00 C ATOM 319 C PHE B 1 -6.190 1.085 -22.087 1.00 25.00 C ATOM 320 O PHE B 1 -6.768 0.082 -22.472 1.00 25.00 O ATOM 321 CB PHE B 1 -7.302 2.127 -20.100 1.00 25.00 C ATOM 322 CG PHE B 1 -6.098 2.341 -19.221 1.00 25.00 C ATOM 323 CD1 PHE B 1 -5.685 3.647 -18.886 1.00 25.00 C ATOM 324 CD2 PHE B 1 -5.377 1.244 -18.710 1.00 25.00 C ATOM 325 CE1 PHE B 1 -4.554 3.859 -18.059 1.00 25.00 C ATOM 326 CE2 PHE B 1 -4.245 1.444 -17.883 1.00 25.00 C ATOM 327 CZ PHE B 1 -3.830 2.754 -17.563 1.00 25.00 C ATOM 0 H1 PHE B 1 -9.074 2.508 -21.689 1.00 25.00 H new ATOM 0 H2 PHE B 1 -8.248 3.107 -23.046 1.00 25.00 H new ATOM 0 H3 PHE B 1 -8.452 1.433 -22.847 1.00 25.00 H new ATOM 0 HA PHE B 1 -6.438 3.181 -21.768 1.00 25.00 H new ATOM 0 HB2 PHE B 1 -8.075 2.844 -19.822 1.00 25.00 H new ATOM 0 HB3 PHE B 1 -7.707 1.133 -19.910 1.00 25.00 H new ATOM 0 HD1 PHE B 1 -6.237 4.495 -19.264 1.00 25.00 H new ATOM 0 HD2 PHE B 1 -5.691 0.239 -18.952 1.00 25.00 H new ATOM 0 HE1 PHE B 1 -4.247 4.864 -17.809 1.00 25.00 H new ATOM 0 HE2 PHE B 1 -3.700 0.595 -17.498 1.00 25.00 H new ATOM 0 HZ PHE B 1 -2.961 2.910 -16.941 1.00 25.00 H new ATOM 339 N VAL B 2 -4.869 1.202 -22.109 1.00 25.00 N ATOM 340 CA VAL B 2 -4.013 0.103 -22.563 1.00 25.00 C ATOM 341 C VAL B 2 -3.442 -0.562 -21.324 1.00 25.00 C ATOM 342 O VAL B 2 -2.808 0.097 -20.505 1.00 25.00 O ATOM 343 CB VAL B 2 -2.847 0.612 -23.465 1.00 25.00 C ATOM 344 CG1 VAL B 2 -1.962 -0.560 -23.931 1.00 25.00 C ATOM 345 CG2 VAL B 2 -3.406 1.357 -24.690 1.00 25.00 C ATOM 0 H VAL B 2 -4.365 2.040 -21.820 1.00 25.00 H new ATOM 0 HA VAL B 2 -4.602 -0.593 -23.161 1.00 25.00 H new ATOM 0 HB VAL B 2 -2.238 1.296 -22.875 1.00 25.00 H new ATOM 0 HG11 VAL B 2 -1.156 -0.180 -24.559 1.00 25.00 H new ATOM 0 HG12 VAL B 2 -1.539 -1.064 -23.062 1.00 25.00 H new ATOM 0 HG13 VAL B 2 -2.565 -1.266 -24.502 1.00 25.00 H new ATOM 0 HG21 VAL B 2 -2.581 1.707 -25.311 1.00 25.00 H new ATOM 0 HG22 VAL B 2 -4.036 0.682 -25.270 1.00 25.00 H new ATOM 0 HG23 VAL B 2 -3.998 2.210 -24.358 1.00 25.00 H new ATOM 355 N ASN B 3 -3.682 -1.855 -21.162 1.00 25.00 N ATOM 356 CA ASN B 3 -3.200 -2.551 -19.978 1.00 25.00 C ATOM 357 C ASN B 3 -1.742 -2.899 -20.111 1.00 25.00 C ATOM 358 O ASN B 3 -1.368 -3.816 -20.831 1.00 25.00 O ATOM 359 CB ASN B 3 -3.962 -3.845 -19.720 1.00 25.00 C ATOM 360 CG ASN B 3 -5.387 -3.602 -19.284 1.00 25.00 C ATOM 361 OD1 ASN B 3 -5.722 -2.533 -18.801 1.00 25.00 O ATOM 362 ND2 ASN B 3 -6.226 -4.582 -19.461 1.00 25.00 N ATOM 0 H ASN B 3 -4.199 -2.435 -21.823 1.00 25.00 H new ATOM 0 HA ASN B 3 -3.357 -1.866 -19.145 1.00 25.00 H new ATOM 0 HB2 ASN B 3 -3.961 -4.450 -20.627 1.00 25.00 H new ATOM 0 HB3 ASN B 3 -3.444 -4.421 -18.953 1.00 25.00 H new ATOM 0 HD21 ASN B 3 -7.204 -4.471 -19.192 1.00 25.00 H new ATOM 0 HD22 ASN B 3 -5.905 -5.460 -19.868 1.00 25.00 H new ATOM 369 N GLN B 4 -0.925 -2.189 -19.364 1.00 25.00 N ATOM 370 CA GLN B 4 0.483 -2.474 -19.279 1.00 25.00 C ATOM 371 C GLN B 4 0.855 -2.098 -17.864 1.00 25.00 C ATOM 372 O GLN B 4 0.300 -1.162 -17.299 1.00 25.00 O ATOM 373 CB GLN B 4 1.275 -1.652 -20.309 1.00 25.00 C ATOM 374 CG GLN B 4 0.976 -0.154 -20.271 1.00 25.00 C ATOM 375 CD GLN B 4 1.739 0.617 -21.317 1.00 25.00 C ATOM 376 OE1 GLN B 4 2.881 1.001 -21.109 1.00 25.00 O ATOM 377 NE2 GLN B 4 1.111 0.869 -22.435 1.00 25.00 N ATOM 0 H GLN B 4 -1.224 -1.395 -18.798 1.00 25.00 H new ATOM 0 HA GLN B 4 0.713 -3.516 -19.500 1.00 25.00 H new ATOM 0 HB2 GLN B 4 2.341 -1.804 -20.138 1.00 25.00 H new ATOM 0 HB3 GLN B 4 1.055 -2.031 -21.307 1.00 25.00 H new ATOM 0 HG2 GLN B 4 -0.093 0.003 -20.417 1.00 25.00 H new ATOM 0 HG3 GLN B 4 1.224 0.237 -19.284 1.00 25.00 H new ATOM 0 HE21 GLN B 4 0.158 0.532 -22.572 1.00 25.00 H new ATOM 0 HE22 GLN B 4 1.574 1.403 -23.171 1.00 25.00 H new ATOM 386 N HIS B 5 1.757 -2.857 -17.279 1.00 25.00 N ATOM 387 CA HIS B 5 2.273 -2.536 -15.946 1.00 25.00 C ATOM 388 C HIS B 5 3.056 -1.226 -16.014 1.00 25.00 C ATOM 389 O HIS B 5 3.671 -0.918 -17.037 1.00 25.00 O ATOM 390 CB HIS B 5 3.145 -3.677 -15.435 1.00 25.00 C ATOM 391 CG HIS B 5 2.386 -4.957 -15.268 1.00 25.00 C ATOM 392 ND1 HIS B 5 1.182 -5.033 -14.597 1.00 25.00 N ATOM 393 CD2 HIS B 5 2.618 -6.221 -15.692 1.00 25.00 C ATOM 394 CE1 HIS B 5 0.731 -6.279 -14.661 1.00 25.00 C ATOM 395 NE2 HIS B 5 1.589 -7.010 -15.298 1.00 25.00 N ATOM 0 H HIS B 5 2.153 -3.700 -17.696 1.00 25.00 H new ATOM 0 HA HIS B 5 1.446 -2.412 -15.247 1.00 25.00 H new ATOM 0 HB2 HIS B 5 3.970 -3.837 -16.129 1.00 25.00 H new ATOM 0 HB3 HIS B 5 3.584 -3.393 -14.479 1.00 25.00 H new ATOM 0 HD2 HIS B 5 3.482 -6.547 -16.252 1.00 25.00 H new ATOM 0 HE1 HIS B 5 -0.204 -6.628 -14.247 1.00 25.00 H new ATOM 0 HE2 HIS B 5 1.505 -8.011 -15.474 1.00 25.00 H new ATOM 404 N LEU B 6 2.981 -0.434 -14.954 1.00 25.00 N ATOM 405 CA LEU B 6 3.538 0.918 -14.945 1.00 25.00 C ATOM 406 C LEU B 6 4.593 1.127 -13.862 1.00 25.00 C ATOM 407 O LEU B 6 4.274 1.201 -12.679 1.00 25.00 O ATOM 408 CB LEU B 6 2.420 1.936 -14.688 1.00 25.00 C ATOM 409 CG LEU B 6 1.370 2.329 -15.746 1.00 25.00 C ATOM 410 CD1 LEU B 6 1.821 2.103 -17.191 1.00 25.00 C ATOM 411 CD2 LEU B 6 0.055 1.608 -15.474 1.00 25.00 C ATOM 0 H LEU B 6 2.535 -0.706 -14.078 1.00 25.00 H new ATOM 0 HA LEU B 6 4.006 1.057 -15.919 1.00 25.00 H new ATOM 0 HB2 LEU B 6 1.864 1.571 -13.824 1.00 25.00 H new ATOM 0 HB3 LEU B 6 2.910 2.861 -14.383 1.00 25.00 H new ATOM 0 HG LEU B 6 1.231 3.406 -15.648 1.00 25.00 H new ATOM 0 HD11 LEU B 6 1.025 2.405 -17.872 1.00 25.00 H new ATOM 0 HD12 LEU B 6 2.713 2.696 -17.391 1.00 25.00 H new ATOM 0 HD13 LEU B 6 2.046 1.047 -17.341 1.00 25.00 H new ATOM 0 HD21 LEU B 6 -0.679 1.893 -16.228 1.00 25.00 H new ATOM 0 HD22 LEU B 6 0.216 0.531 -15.514 1.00 25.00 H new ATOM 0 HD23 LEU B 6 -0.313 1.884 -14.486 1.00 25.00 H new ATOM 423 N CYS B 7 5.836 1.319 -14.284 1.00 25.00 N ATOM 424 CA CYS B 7 6.929 1.662 -13.372 1.00 25.00 C ATOM 425 C CYS B 7 7.677 2.870 -13.923 1.00 25.00 C ATOM 426 O CYS B 7 7.714 3.074 -15.137 1.00 25.00 O ATOM 427 CB CYS B 7 7.913 0.495 -13.247 1.00 25.00 C ATOM 428 SG CYS B 7 7.198 -1.032 -12.562 1.00 25.00 S ATOM 0 H CYS B 7 6.118 1.243 -15.261 1.00 25.00 H new ATOM 0 HA CYS B 7 6.509 1.883 -12.391 1.00 25.00 H new ATOM 0 HB2 CYS B 7 8.324 0.277 -14.233 1.00 25.00 H new ATOM 0 HB3 CYS B 7 8.745 0.805 -12.616 1.00 25.00 H new ATOM 433 N GLY B 8 8.304 3.645 -13.048 1.00 25.00 N ATOM 434 CA GLY B 8 9.124 4.766 -13.492 1.00 25.00 C ATOM 435 C GLY B 8 8.379 5.744 -14.381 1.00 25.00 C ATOM 436 O GLY B 8 7.221 6.070 -14.135 1.00 25.00 O ATOM 0 H GLY B 8 8.262 3.521 -12.036 1.00 25.00 H new ATOM 0 HA2 GLY B 8 9.504 5.297 -12.619 1.00 25.00 H new ATOM 0 HA3 GLY B 8 9.989 4.382 -14.032 1.00 25.00 H new ATOM 440 N SER B 9 9.031 6.180 -15.449 1.00 25.00 N ATOM 441 CA SER B 9 8.442 7.122 -16.398 1.00 25.00 C ATOM 442 C SER B 9 7.153 6.618 -17.051 1.00 25.00 C ATOM 443 O SER B 9 6.302 7.414 -17.421 1.00 25.00 O ATOM 444 CB SER B 9 9.475 7.418 -17.479 1.00 25.00 C ATOM 445 OG SER B 9 10.745 6.944 -17.056 1.00 25.00 O ATOM 0 H SER B 9 9.981 5.893 -15.684 1.00 25.00 H new ATOM 0 HA SER B 9 8.168 8.017 -15.840 1.00 25.00 H new ATOM 0 HB2 SER B 9 9.188 6.938 -18.414 1.00 25.00 H new ATOM 0 HB3 SER B 9 9.520 8.490 -17.672 1.00 25.00 H new ATOM 0 HG SER B 9 11.412 7.131 -17.750 1.00 25.00 H new ATOM 451 N HIS B 10 6.986 5.305 -17.167 1.00 25.00 N ATOM 452 CA HIS B 10 5.748 4.756 -17.738 1.00 25.00 C ATOM 453 C HIS B 10 4.561 5.087 -16.838 1.00 25.00 C ATOM 454 O HIS B 10 3.470 5.351 -17.324 1.00 25.00 O ATOM 455 CB HIS B 10 5.850 3.236 -17.918 1.00 25.00 C ATOM 456 CG HIS B 10 6.189 2.816 -19.313 1.00 25.00 C ATOM 457 ND1 HIS B 10 5.278 2.204 -20.175 1.00 25.00 N ATOM 458 CD2 HIS B 10 7.342 2.893 -20.030 1.00 25.00 C ATOM 459 CE1 HIS B 10 5.882 1.946 -21.325 1.00 25.00 C ATOM 460 NE2 HIS B 10 7.122 2.352 -21.261 1.00 25.00 N ATOM 0 H HIS B 10 7.674 4.608 -16.881 1.00 25.00 H new ATOM 0 HA HIS B 10 5.599 5.211 -18.717 1.00 25.00 H new ATOM 0 HB2 HIS B 10 6.608 2.849 -17.237 1.00 25.00 H new ATOM 0 HB3 HIS B 10 4.902 2.781 -17.631 1.00 25.00 H new ATOM 0 HD1 HIS B 10 4.305 1.990 -19.955 1.00 25.00 H new ATOM 0 HD2 HIS B 10 8.275 3.312 -19.682 1.00 25.00 H new ATOM 0 HE1 HIS B 10 5.422 1.474 -22.181 1.00 25.00 H new ATOM 469 N LEU B 11 4.784 5.097 -15.532 1.00 25.00 N ATOM 470 CA LEU B 11 3.727 5.439 -14.580 1.00 25.00 C ATOM 471 C LEU B 11 3.393 6.915 -14.693 1.00 25.00 C ATOM 472 O LEU B 11 2.238 7.290 -14.731 1.00 25.00 O ATOM 473 CB LEU B 11 4.178 5.090 -13.153 1.00 25.00 C ATOM 474 CG LEU B 11 3.188 5.314 -11.995 1.00 25.00 C ATOM 475 CD1 LEU B 11 1.863 4.588 -12.181 1.00 25.00 C ATOM 476 CD2 LEU B 11 3.850 4.818 -10.717 1.00 25.00 C ATOM 0 H LEU B 11 5.683 4.874 -15.104 1.00 25.00 H new ATOM 0 HA LEU B 11 2.831 4.863 -14.809 1.00 25.00 H new ATOM 0 HB2 LEU B 11 4.466 4.039 -13.144 1.00 25.00 H new ATOM 0 HB3 LEU B 11 5.076 5.669 -12.938 1.00 25.00 H new ATOM 0 HG LEU B 11 2.955 6.378 -11.956 1.00 25.00 H new ATOM 0 HD11 LEU B 11 1.215 4.790 -11.329 1.00 25.00 H new ATOM 0 HD12 LEU B 11 1.382 4.938 -13.094 1.00 25.00 H new ATOM 0 HD13 LEU B 11 2.043 3.515 -12.254 1.00 25.00 H new ATOM 0 HD21 LEU B 11 3.172 4.963 -9.876 1.00 25.00 H new ATOM 0 HD22 LEU B 11 4.083 3.758 -10.816 1.00 25.00 H new ATOM 0 HD23 LEU B 11 4.769 5.377 -10.543 1.00 25.00 H new ATOM 488 N VAL B 12 4.419 7.740 -14.803 1.00 25.00 N ATOM 489 CA VAL B 12 4.236 9.186 -14.935 1.00 25.00 C ATOM 490 C VAL B 12 3.454 9.517 -16.215 1.00 25.00 C ATOM 491 O VAL B 12 2.527 10.317 -16.196 1.00 25.00 O ATOM 492 CB VAL B 12 5.619 9.899 -14.943 1.00 25.00 C ATOM 493 CG1 VAL B 12 5.464 11.400 -15.078 1.00 25.00 C ATOM 494 CG2 VAL B 12 6.387 9.574 -13.647 1.00 25.00 C ATOM 0 H VAL B 12 5.393 7.438 -14.804 1.00 25.00 H new ATOM 0 HA VAL B 12 3.660 9.544 -14.082 1.00 25.00 H new ATOM 0 HB VAL B 12 6.179 9.533 -15.804 1.00 25.00 H new ATOM 0 HG11 VAL B 12 6.448 11.869 -15.080 1.00 25.00 H new ATOM 0 HG12 VAL B 12 4.950 11.630 -16.011 1.00 25.00 H new ATOM 0 HG13 VAL B 12 4.882 11.783 -14.240 1.00 25.00 H new ATOM 0 HG21 VAL B 12 7.354 10.077 -13.661 1.00 25.00 H new ATOM 0 HG22 VAL B 12 5.812 9.917 -12.787 1.00 25.00 H new ATOM 0 HG23 VAL B 12 6.539 8.497 -13.575 1.00 25.00 H new ATOM 504 N GLU B 13 3.789 8.857 -17.315 1.00 25.00 N ATOM 505 CA GLU B 13 3.091 9.078 -18.583 1.00 25.00 C ATOM 506 C GLU B 13 1.633 8.642 -18.492 1.00 25.00 C ATOM 507 O GLU B 13 0.755 9.249 -19.091 1.00 25.00 O ATOM 508 CB GLU B 13 3.781 8.305 -19.709 1.00 25.00 C ATOM 509 CG GLU B 13 5.070 8.963 -20.200 1.00 25.00 C ATOM 510 CD GLU B 13 4.820 10.289 -20.866 1.00 25.00 C ATOM 511 OE1 GLU B 13 3.883 10.505 -21.573 1.00 25.00 O ATOM 512 OE2 GLU B 13 5.728 11.177 -20.605 1.00 25.00 O ATOM 0 H GLU B 13 4.537 8.165 -17.360 1.00 25.00 H new ATOM 0 HA GLU B 13 3.124 10.146 -18.798 1.00 25.00 H new ATOM 0 HB2 GLU B 13 4.007 7.297 -19.361 1.00 25.00 H new ATOM 0 HB3 GLU B 13 3.091 8.206 -20.547 1.00 25.00 H new ATOM 0 HG2 GLU B 13 5.746 9.105 -19.357 1.00 25.00 H new ATOM 0 HG3 GLU B 13 5.571 8.296 -20.902 1.00 25.00 H new ATOM 520 N ALA B 14 1.368 7.599 -17.721 1.00 25.00 N ATOM 521 CA ALA B 14 0.004 7.123 -17.557 1.00 25.00 C ATOM 522 C ALA B 14 -0.810 8.172 -16.795 1.00 25.00 C ATOM 523 O ALA B 14 -1.960 8.433 -17.122 1.00 25.00 O ATOM 524 CB ALA B 14 0.002 5.797 -16.814 1.00 25.00 C ATOM 0 H ALA B 14 2.071 7.071 -17.204 1.00 25.00 H new ATOM 0 HA ALA B 14 -0.450 6.966 -18.536 1.00 25.00 H new ATOM 0 HB1 ALA B 14 -1.024 5.448 -16.696 1.00 25.00 H new ATOM 0 HB2 ALA B 14 0.573 5.061 -17.381 1.00 25.00 H new ATOM 0 HB3 ALA B 14 0.456 5.930 -15.832 1.00 25.00 H new ATOM 530 N LEU B 15 -0.199 8.775 -15.789 1.00 25.00 N ATOM 531 CA LEU B 15 -0.869 9.786 -14.976 1.00 25.00 C ATOM 532 C LEU B 15 -1.199 11.036 -15.778 1.00 25.00 C ATOM 533 O LEU B 15 -2.268 11.628 -15.590 1.00 25.00 O ATOM 534 CB LEU B 15 0.006 10.148 -13.773 1.00 25.00 C ATOM 535 CG LEU B 15 0.185 9.023 -12.741 1.00 25.00 C ATOM 536 CD1 LEU B 15 1.201 9.406 -11.675 1.00 25.00 C ATOM 537 CD2 LEU B 15 -1.140 8.702 -12.119 1.00 25.00 C ATOM 0 H LEU B 15 0.764 8.584 -15.512 1.00 25.00 H new ATOM 0 HA LEU B 15 -1.812 9.362 -14.630 1.00 25.00 H new ATOM 0 HB2 LEU B 15 0.989 10.449 -14.135 1.00 25.00 H new ATOM 0 HB3 LEU B 15 -0.429 11.014 -13.273 1.00 25.00 H new ATOM 0 HG LEU B 15 0.568 8.139 -13.251 1.00 25.00 H new ATOM 0 HD11 LEU B 15 1.304 8.589 -10.961 1.00 25.00 H new ATOM 0 HD12 LEU B 15 2.165 9.601 -12.145 1.00 25.00 H new ATOM 0 HD13 LEU B 15 0.862 10.302 -11.155 1.00 25.00 H new ATOM 0 HD21 LEU B 15 -1.015 7.904 -11.387 1.00 25.00 H new ATOM 0 HD22 LEU B 15 -1.534 9.590 -11.624 1.00 25.00 H new ATOM 0 HD23 LEU B 15 -1.836 8.378 -12.893 1.00 25.00 H new ATOM 549 N TYR B 16 -0.336 11.391 -16.722 1.00 25.00 N ATOM 550 CA TYR B 16 -0.604 12.525 -17.608 1.00 25.00 C ATOM 551 C TYR B 16 -1.879 12.288 -18.401 1.00 25.00 C ATOM 552 O TYR B 16 -2.648 13.204 -18.617 1.00 25.00 O ATOM 553 CB TYR B 16 0.546 12.750 -18.595 1.00 25.00 C ATOM 554 CG TYR B 16 1.657 13.618 -18.054 1.00 25.00 C ATOM 555 CD1 TYR B 16 1.442 14.991 -17.808 1.00 25.00 C ATOM 556 CD2 TYR B 16 2.937 13.085 -17.805 1.00 25.00 C ATOM 557 CE1 TYR B 16 2.486 15.816 -17.310 1.00 25.00 C ATOM 558 CE2 TYR B 16 3.986 13.911 -17.318 1.00 25.00 C ATOM 559 CZ TYR B 16 3.747 15.263 -17.071 1.00 25.00 C ATOM 560 OH TYR B 16 4.763 16.049 -16.589 1.00 25.00 O ATOM 0 H TYR B 16 0.550 10.916 -16.896 1.00 25.00 H new ATOM 0 HA TYR B 16 -0.711 13.407 -16.977 1.00 25.00 H new ATOM 0 HB2 TYR B 16 0.960 11.783 -18.881 1.00 25.00 H new ATOM 0 HB3 TYR B 16 0.149 13.208 -19.501 1.00 25.00 H new ATOM 0 HD1 TYR B 16 0.470 15.421 -18.001 1.00 25.00 H new ATOM 0 HD2 TYR B 16 3.123 12.037 -17.986 1.00 25.00 H new ATOM 0 HE1 TYR B 16 2.306 16.863 -17.117 1.00 25.00 H new ATOM 0 HE2 TYR B 16 4.966 13.493 -17.140 1.00 25.00 H new ATOM 0 HH TYR B 16 5.572 15.507 -16.479 1.00 25.00 H new ATOM 570 N LEU B 17 -2.117 11.058 -18.828 1.00 25.00 N ATOM 571 CA LEU B 17 -3.341 10.759 -19.568 1.00 25.00 C ATOM 572 C LEU B 17 -4.585 10.777 -18.686 1.00 25.00 C ATOM 573 O LEU B 17 -5.632 11.264 -19.088 1.00 25.00 O ATOM 574 CB LEU B 17 -3.251 9.381 -20.208 1.00 25.00 C ATOM 575 CG LEU B 17 -2.163 9.163 -21.271 1.00 25.00 C ATOM 576 CD1 LEU B 17 -2.101 7.674 -21.624 1.00 25.00 C ATOM 577 CD2 LEU B 17 -2.431 9.987 -22.532 1.00 25.00 C ATOM 0 H LEU B 17 -1.496 10.263 -18.681 1.00 25.00 H new ATOM 0 HA LEU B 17 -3.433 11.541 -20.322 1.00 25.00 H new ATOM 0 HB2 LEU B 17 -3.097 8.651 -19.414 1.00 25.00 H new ATOM 0 HB3 LEU B 17 -4.216 9.158 -20.663 1.00 25.00 H new ATOM 0 HG LEU B 17 -1.209 9.493 -20.860 1.00 25.00 H new ATOM 0 HD11 LEU B 17 -1.331 7.511 -22.378 1.00 25.00 H new ATOM 0 HD12 LEU B 17 -1.862 7.098 -20.730 1.00 25.00 H new ATOM 0 HD13 LEU B 17 -3.066 7.352 -22.015 1.00 25.00 H new ATOM 0 HD21 LEU B 17 -1.640 9.806 -23.260 1.00 25.00 H new ATOM 0 HD22 LEU B 17 -3.391 9.697 -22.959 1.00 25.00 H new ATOM 0 HD23 LEU B 17 -2.453 11.046 -22.276 1.00 25.00 H new ATOM 589 N VAL B 18 -4.481 10.169 -17.513 1.00 25.00 N ATOM 590 CA VAL B 18 -5.642 9.982 -16.634 1.00 25.00 C ATOM 591 C VAL B 18 -6.139 11.299 -16.065 1.00 25.00 C ATOM 592 O VAL B 18 -7.344 11.558 -16.031 1.00 25.00 O ATOM 593 CB VAL B 18 -5.279 9.012 -15.468 1.00 25.00 C ATOM 594 CG1 VAL B 18 -6.398 8.927 -14.424 1.00 25.00 C ATOM 595 CG2 VAL B 18 -5.011 7.625 -16.031 1.00 25.00 C ATOM 0 H VAL B 18 -3.608 9.794 -17.142 1.00 25.00 H new ATOM 0 HA VAL B 18 -6.443 9.553 -17.236 1.00 25.00 H new ATOM 0 HB VAL B 18 -4.389 9.403 -14.974 1.00 25.00 H new ATOM 0 HG11 VAL B 18 -6.103 8.241 -13.630 1.00 25.00 H new ATOM 0 HG12 VAL B 18 -6.577 9.916 -14.001 1.00 25.00 H new ATOM 0 HG13 VAL B 18 -7.310 8.564 -14.897 1.00 25.00 H new ATOM 0 HG21 VAL B 18 -4.757 6.945 -15.218 1.00 25.00 H new ATOM 0 HG22 VAL B 18 -5.902 7.262 -16.543 1.00 25.00 H new ATOM 0 HG23 VAL B 18 -4.181 7.673 -16.736 1.00 25.00 H new ATOM 605 N CYS B 19 -5.218 12.125 -15.604 1.00 25.00 N ATOM 606 CA CYS B 19 -5.595 13.386 -14.980 1.00 25.00 C ATOM 607 C CYS B 19 -5.434 14.570 -15.930 1.00 25.00 C ATOM 608 O CYS B 19 -5.892 15.680 -15.633 1.00 25.00 O ATOM 609 CB CYS B 19 -4.818 13.560 -13.676 1.00 25.00 C ATOM 610 SG CYS B 19 -5.411 12.340 -12.454 1.00 25.00 S ATOM 0 H CYS B 19 -4.214 11.951 -15.647 1.00 25.00 H new ATOM 0 HA CYS B 19 -6.658 13.357 -14.740 1.00 25.00 H new ATOM 0 HB2 CYS B 19 -3.751 13.425 -13.854 1.00 25.00 H new ATOM 0 HB3 CYS B 19 -4.951 14.571 -13.292 1.00 25.00 H new ATOM 615 N GLY B 20 -4.876 14.338 -17.107 1.00 25.00 N ATOM 616 CA GLY B 20 -4.777 15.408 -18.083 1.00 25.00 C ATOM 617 C GLY B 20 -3.949 16.582 -17.596 1.00 25.00 C ATOM 618 O GLY B 20 -3.021 16.448 -16.800 1.00 25.00 O ATOM 0 H GLY B 20 -4.493 13.441 -17.404 1.00 25.00 H new ATOM 0 HA2 GLY B 20 -4.337 15.016 -19.000 1.00 25.00 H new ATOM 0 HA3 GLY B 20 -5.779 15.757 -18.334 1.00 25.00 H new ATOM 622 N GLU B 21 -4.317 17.760 -18.074 1.00 25.00 N ATOM 623 CA GLU B 21 -3.595 18.992 -17.763 1.00 25.00 C ATOM 624 C GLU B 21 -3.744 19.496 -16.320 1.00 25.00 C ATOM 625 O GLU B 21 -3.085 20.459 -15.952 1.00 25.00 O ATOM 626 CB GLU B 21 -4.049 20.100 -18.723 1.00 25.00 C ATOM 627 CG GLU B 21 -3.720 19.810 -20.191 1.00 25.00 C ATOM 628 CD GLU B 21 -4.118 20.936 -21.104 1.00 25.00 C ATOM 629 OE1 GLU B 21 -4.770 21.876 -20.762 1.00 25.00 O ATOM 630 OE2 GLU B 21 -3.700 20.789 -22.310 1.00 25.00 O ATOM 0 H GLU B 21 -5.121 17.893 -18.687 1.00 25.00 H new ATOM 0 HA GLU B 21 -2.540 18.746 -17.883 1.00 25.00 H new ATOM 0 HB2 GLU B 21 -5.125 20.240 -18.621 1.00 25.00 H new ATOM 0 HB3 GLU B 21 -3.577 21.038 -18.432 1.00 25.00 H new ATOM 0 HG2 GLU B 21 -2.650 19.627 -20.291 1.00 25.00 H new ATOM 0 HG3 GLU B 21 -4.230 18.898 -20.501 1.00 25.00 H new ATOM 638 N ARG B 22 -4.594 18.878 -15.496 1.00 25.00 N ATOM 639 CA ARG B 22 -4.767 19.359 -14.119 1.00 25.00 C ATOM 640 C ARG B 22 -3.541 19.038 -13.260 1.00 25.00 C ATOM 641 O ARG B 22 -3.366 19.596 -12.183 1.00 25.00 O ATOM 642 CB ARG B 22 -6.039 18.778 -13.494 1.00 25.00 C ATOM 643 CG ARG B 22 -5.833 17.484 -12.715 1.00 25.00 C ATOM 644 CD ARG B 22 -7.154 16.845 -12.393 1.00 25.00 C ATOM 645 NE ARG B 22 -7.704 16.170 -13.574 1.00 25.00 N ATOM 646 CZ ARG B 22 -8.838 15.484 -13.617 1.00 25.00 C ATOM 647 NH1 ARG B 22 -9.619 15.353 -12.571 1.00 25.00 N ATOM 648 NH2 ARG B 22 -9.186 14.909 -14.734 1.00 25.00 N ATOM 0 H ARG B 22 -5.159 18.067 -15.746 1.00 25.00 H new ATOM 0 HA ARG B 22 -4.871 20.443 -14.156 1.00 25.00 H new ATOM 0 HB2 ARG B 22 -6.472 19.523 -12.826 1.00 25.00 H new ATOM 0 HB3 ARG B 22 -6.767 18.598 -14.285 1.00 25.00 H new ATOM 0 HG2 ARG B 22 -5.222 16.795 -13.299 1.00 25.00 H new ATOM 0 HG3 ARG B 22 -5.289 17.691 -11.794 1.00 25.00 H new ATOM 0 HD2 ARG B 22 -7.029 16.127 -11.583 1.00 25.00 H new ATOM 0 HD3 ARG B 22 -7.854 17.603 -12.042 1.00 25.00 H new ATOM 0 HE ARG B 22 -7.166 16.234 -14.438 1.00 25.00 H new ATOM 0 HH11 ARG B 22 -9.361 15.787 -11.685 1.00 25.00 H new ATOM 0 HH12 ARG B 22 -10.484 14.817 -12.644 1.00 25.00 H new ATOM 0 HH21 ARG B 22 -8.589 14.991 -15.557 1.00 25.00 H new ATOM 0 HH22 ARG B 22 -10.055 14.377 -14.785 1.00 25.00 H new ATOM 662 N GLY B 23 -2.700 18.143 -13.757 1.00 25.00 N ATOM 663 CA GLY B 23 -1.498 17.763 -13.043 1.00 25.00 C ATOM 664 C GLY B 23 -1.732 16.654 -12.038 1.00 25.00 C ATOM 665 O GLY B 23 -2.853 16.168 -11.860 1.00 25.00 O ATOM 0 H GLY B 23 -2.831 17.669 -14.651 1.00 25.00 H new ATOM 0 HA2 GLY B 23 -0.742 17.442 -13.760 1.00 25.00 H new ATOM 0 HA3 GLY B 23 -1.098 18.635 -12.526 1.00 25.00 H new ATOM 669 N PHE B 24 -0.644 16.228 -11.417 1.00 25.00 N ATOM 670 CA PHE B 24 -0.635 15.147 -10.440 1.00 25.00 C ATOM 671 C PHE B 24 0.720 15.277 -9.772 1.00 25.00 C ATOM 672 O PHE B 24 1.510 16.138 -10.168 1.00 25.00 O ATOM 673 CB PHE B 24 -0.772 13.786 -11.126 1.00 25.00 C ATOM 674 CG PHE B 24 0.283 13.518 -12.146 1.00 25.00 C ATOM 675 CD1 PHE B 24 1.482 12.888 -11.785 1.00 25.00 C ATOM 676 CD2 PHE B 24 0.076 13.884 -13.486 1.00 25.00 C ATOM 677 CE1 PHE B 24 2.472 12.621 -12.749 1.00 25.00 C ATOM 678 CE2 PHE B 24 1.061 13.634 -14.458 1.00 25.00 C ATOM 679 CZ PHE B 24 2.261 13.002 -14.093 1.00 25.00 C ATOM 0 H PHE B 24 0.278 16.632 -11.580 1.00 25.00 H new ATOM 0 HA PHE B 24 -1.464 15.211 -9.735 1.00 25.00 H new ATOM 0 HB2 PHE B 24 -0.740 13.003 -10.369 1.00 25.00 H new ATOM 0 HB3 PHE B 24 -1.750 13.727 -11.604 1.00 25.00 H new ATOM 0 HD1 PHE B 24 1.648 12.604 -10.756 1.00 25.00 H new ATOM 0 HD2 PHE B 24 -0.849 14.362 -13.773 1.00 25.00 H new ATOM 0 HE1 PHE B 24 3.389 12.127 -12.463 1.00 25.00 H new ATOM 0 HE2 PHE B 24 0.895 13.928 -15.484 1.00 25.00 H new ATOM 0 HZ PHE B 24 3.020 12.808 -14.837 1.00 25.00 H new ATOM 689 N PHE B 25 1.025 14.412 -8.817 1.00 25.00 N ATOM 690 CA PHE B 25 2.327 14.436 -8.162 1.00 25.00 C ATOM 691 C PHE B 25 2.857 13.014 -8.057 1.00 25.00 C ATOM 692 O PHE B 25 2.119 12.048 -8.240 1.00 25.00 O ATOM 693 CB PHE B 25 2.221 15.083 -6.775 1.00 25.00 C ATOM 694 CG PHE B 25 1.369 14.308 -5.805 1.00 25.00 C ATOM 695 CD1 PHE B 25 -0.022 14.515 -5.754 1.00 25.00 C ATOM 696 CD2 PHE B 25 1.954 13.366 -4.935 1.00 25.00 C ATOM 697 CE1 PHE B 25 -0.832 13.778 -4.851 1.00 25.00 C ATOM 698 CE2 PHE B 25 1.155 12.624 -4.030 1.00 25.00 C ATOM 699 CZ PHE B 25 -0.242 12.829 -3.993 1.00 25.00 C ATOM 0 H PHE B 25 0.393 13.687 -8.478 1.00 25.00 H new ATOM 0 HA PHE B 25 3.020 15.034 -8.753 1.00 25.00 H new ATOM 0 HB2 PHE B 25 3.222 15.192 -6.358 1.00 25.00 H new ATOM 0 HB3 PHE B 25 1.810 16.087 -6.883 1.00 25.00 H new ATOM 0 HD1 PHE B 25 -0.478 15.243 -6.409 1.00 25.00 H new ATOM 0 HD2 PHE B 25 3.022 13.208 -4.958 1.00 25.00 H new ATOM 0 HE1 PHE B 25 -1.899 13.944 -4.822 1.00 25.00 H new ATOM 0 HE2 PHE B 25 1.614 11.903 -3.370 1.00 25.00 H new ATOM 0 HZ PHE B 25 -0.855 12.261 -3.310 1.00 25.00 H new ATOM 709 N TYR B 26 4.145 12.885 -7.782 1.00 25.00 N ATOM 710 CA TYR B 26 4.769 11.582 -7.635 1.00 25.00 C ATOM 711 C TYR B 26 5.890 11.707 -6.619 1.00 25.00 C ATOM 712 O TYR B 26 6.576 12.722 -6.580 1.00 25.00 O ATOM 713 CB TYR B 26 5.327 11.101 -8.976 1.00 25.00 C ATOM 714 CG TYR B 26 5.956 9.732 -8.880 1.00 25.00 C ATOM 715 CD1 TYR B 26 5.151 8.577 -8.810 1.00 25.00 C ATOM 716 CD2 TYR B 26 7.358 9.579 -8.833 1.00 25.00 C ATOM 717 CE1 TYR B 26 5.734 7.292 -8.694 1.00 25.00 C ATOM 718 CE2 TYR B 26 7.944 8.289 -8.730 1.00 25.00 C ATOM 719 CZ TYR B 26 7.125 7.161 -8.661 1.00 25.00 C ATOM 720 OH TYR B 26 7.685 5.913 -8.561 1.00 25.00 O ATOM 0 H TYR B 26 4.781 13.672 -7.656 1.00 25.00 H new ATOM 0 HA TYR B 26 4.032 10.854 -7.297 1.00 25.00 H new ATOM 0 HB2 TYR B 26 4.524 11.078 -9.713 1.00 25.00 H new ATOM 0 HB3 TYR B 26 6.069 11.814 -9.335 1.00 25.00 H new ATOM 0 HD1 TYR B 26 4.076 8.673 -8.845 1.00 25.00 H new ATOM 0 HD2 TYR B 26 7.992 10.452 -8.876 1.00 25.00 H new ATOM 0 HE1 TYR B 26 5.106 6.416 -8.631 1.00 25.00 H new ATOM 0 HE2 TYR B 26 9.018 8.182 -8.705 1.00 25.00 H new ATOM 0 HH TYR B 26 8.662 5.993 -8.551 1.00 25.00 H new