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= 0.0528 X(o=0.14,f=0) USER MOD Set 1.2: B 10 HIS : no HE2:sc= 0.0844 K(o=0.14,f=-0.74) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.157 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= -0.228 K(o=-0.23,f=-0.98) USER MOD Single : A 18 ASN : amide:sc= -0.0161 K(o=-0.016,f=-1) USER MOD Single : A 19 TYR OH : rot 29:sc= 1.01 USER MOD Single : A 21 ASN : amide:sc= -0.0116 X(o=-0.012,f=0) USER MOD Single : B 1 PHE N :NH3+ -120:sc= 0.104 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= 0.662 K(o=0.66,f=-3.2!) USER MOD Single : B 5 HIS : no HD1:sc= -3.02! C(o=-3!,f=-6.9!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 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 3.586 3.636 -5.641 1.00 25.00 N ATOM 30 CA VAL A 3 4.157 3.222 -6.936 1.00 25.00 C ATOM 31 C VAL A 3 4.331 1.698 -7.022 1.00 25.00 C ATOM 32 O VAL A 3 4.224 1.102 -8.090 1.00 25.00 O ATOM 33 CB VAL A 3 5.520 3.975 -7.188 1.00 25.00 C ATOM 34 CG1 VAL A 3 6.500 3.788 -6.006 1.00 25.00 C ATOM 35 CG2 VAL A 3 6.184 3.533 -8.499 1.00 25.00 C ATOM 0 HA VAL A 3 3.456 3.500 -7.723 1.00 25.00 H new ATOM 0 HB VAL A 3 5.278 5.035 -7.271 1.00 25.00 H new ATOM 0 HG11 VAL A 3 7.428 4.321 -6.215 1.00 25.00 H new ATOM 0 HG12 VAL A 3 6.051 4.184 -5.095 1.00 25.00 H new ATOM 0 HG13 VAL A 3 6.712 2.727 -5.874 1.00 25.00 H new ATOM 0 HG21 VAL A 3 7.120 4.076 -8.634 1.00 25.00 H new ATOM 0 HG22 VAL A 3 6.388 2.463 -8.461 1.00 25.00 H new ATOM 0 HG23 VAL A 3 5.517 3.746 -9.334 1.00 25.00 H new ATOM 45 N GLU A 4 4.540 1.064 -5.881 1.00 25.00 N ATOM 46 CA GLU A 4 4.736 -0.381 -5.819 1.00 25.00 C ATOM 47 C GLU A 4 3.485 -1.129 -6.279 1.00 25.00 C ATOM 48 O GLU A 4 3.587 -2.166 -6.925 1.00 25.00 O ATOM 49 CB GLU A 4 5.081 -0.756 -4.378 1.00 25.00 C ATOM 50 CG GLU A 4 5.616 -2.152 -4.162 1.00 25.00 C ATOM 51 CD GLU A 4 5.972 -2.398 -2.721 1.00 25.00 C ATOM 52 OE1 GLU A 4 5.903 -1.544 -1.858 1.00 25.00 O ATOM 53 OE2 GLU A 4 6.369 -3.596 -2.485 1.00 25.00 O ATOM 0 H GLU A 4 4.579 1.530 -4.974 1.00 25.00 H new ATOM 0 HA GLU A 4 5.548 -0.666 -6.488 1.00 25.00 H new ATOM 0 HB2 GLU A 4 5.819 -0.045 -4.006 1.00 25.00 H new ATOM 0 HB3 GLU A 4 4.186 -0.634 -3.769 1.00 25.00 H new ATOM 0 HG2 GLU A 4 4.871 -2.880 -4.482 1.00 25.00 H new ATOM 0 HG3 GLU A 4 6.497 -2.304 -4.785 1.00 25.00 H new ATOM 61 N GLN A 5 2.312 -0.587 -5.970 1.00 25.00 N ATOM 62 CA GLN A 5 1.053 -1.225 -6.353 1.00 25.00 C ATOM 63 C GLN A 5 0.928 -1.307 -7.870 1.00 25.00 C ATOM 64 O GLN A 5 0.495 -2.317 -8.409 1.00 25.00 O ATOM 65 CB GLN A 5 -0.137 -0.440 -5.787 1.00 25.00 C ATOM 66 CG GLN A 5 -1.481 -1.151 -5.959 1.00 25.00 C ATOM 67 CD GLN A 5 -2.640 -0.347 -5.406 1.00 25.00 C ATOM 68 OE1 GLN A 5 -2.952 0.723 -5.895 1.00 25.00 O ATOM 69 NE2 GLN A 5 -3.285 -0.868 -4.396 1.00 25.00 N ATOM 0 H GLN A 5 2.204 0.288 -5.458 1.00 25.00 H new ATOM 0 HA GLN A 5 1.050 -2.234 -5.942 1.00 25.00 H new ATOM 0 HB2 GLN A 5 0.033 -0.255 -4.726 1.00 25.00 H new ATOM 0 HB3 GLN A 5 -0.185 0.533 -6.277 1.00 25.00 H new ATOM 0 HG2 GLN A 5 -1.652 -1.347 -7.018 1.00 25.00 H new ATOM 0 HG3 GLN A 5 -1.443 -2.118 -5.458 1.00 25.00 H new ATOM 0 HE21 GLN A 5 -2.993 -1.767 -4.014 1.00 25.00 H new ATOM 0 HE22 GLN A 5 -4.080 -0.375 -3.990 1.00 25.00 H new ATOM 78 N CYS A 6 1.327 -0.247 -8.557 1.00 25.00 N ATOM 79 CA CYS A 6 1.203 -0.196 -10.012 1.00 25.00 C ATOM 80 C CYS A 6 2.347 -0.904 -10.713 1.00 25.00 C ATOM 81 O CYS A 6 2.276 -1.196 -11.902 1.00 25.00 O ATOM 82 CB CYS A 6 1.121 1.254 -10.466 1.00 25.00 C ATOM 83 SG CYS A 6 -0.233 2.163 -9.652 1.00 25.00 S ATOM 0 H CYS A 6 1.738 0.587 -8.136 1.00 25.00 H new ATOM 0 HA CYS A 6 0.288 -0.722 -10.286 1.00 25.00 H new ATOM 0 HB2 CYS A 6 2.067 1.752 -10.255 1.00 25.00 H new ATOM 0 HB3 CYS A 6 0.978 1.286 -11.546 1.00 25.00 H new ATOM 88 N CYS A 7 3.385 -1.226 -9.965 1.00 25.00 N ATOM 89 CA CYS A 7 4.471 -2.013 -10.513 1.00 25.00 C ATOM 90 C CYS A 7 4.107 -3.496 -10.464 1.00 25.00 C ATOM 91 O CYS A 7 4.319 -4.225 -11.425 1.00 25.00 O ATOM 92 CB CYS A 7 5.761 -1.775 -9.733 1.00 25.00 C ATOM 93 SG CYS A 7 6.688 -0.331 -10.333 1.00 25.00 S ATOM 0 H CYS A 7 3.498 -0.958 -8.987 1.00 25.00 H new ATOM 0 HA CYS A 7 4.631 -1.708 -11.547 1.00 25.00 H new ATOM 0 HB2 CYS A 7 5.523 -1.636 -8.679 1.00 25.00 H new ATOM 0 HB3 CYS A 7 6.392 -2.661 -9.803 1.00 25.00 H new ATOM 98 N THR A 8 3.569 -3.942 -9.335 1.00 25.00 N ATOM 99 CA THR A 8 3.235 -5.360 -9.159 1.00 25.00 C ATOM 100 C THR A 8 1.874 -5.711 -9.772 1.00 25.00 C ATOM 101 O THR A 8 1.636 -6.851 -10.164 1.00 25.00 O ATOM 102 CB THR A 8 3.289 -5.769 -7.655 1.00 25.00 C ATOM 103 OG1 THR A 8 3.280 -7.192 -7.544 1.00 25.00 O ATOM 104 CG2 THR A 8 2.113 -5.224 -6.861 1.00 25.00 C ATOM 0 H THR A 8 3.354 -3.352 -8.531 1.00 25.00 H new ATOM 0 HA THR A 8 3.990 -5.934 -9.696 1.00 25.00 H new ATOM 0 HB THR A 8 4.206 -5.346 -7.245 1.00 25.00 H new ATOM 0 HG1 THR A 8 3.316 -7.447 -6.598 1.00 25.00 H new ATOM 0 HG21 THR A 8 2.200 -5.538 -5.821 1.00 25.00 H new ATOM 0 HG22 THR A 8 2.112 -4.135 -6.913 1.00 25.00 H new ATOM 0 HG23 THR A 8 1.182 -5.607 -7.279 1.00 25.00 H new ATOM 112 N SER A 9 0.990 -4.729 -9.898 1.00 25.00 N ATOM 113 CA SER A 9 -0.322 -4.965 -10.486 1.00 25.00 C ATOM 114 C SER A 9 -0.684 -3.838 -11.442 1.00 25.00 C ATOM 115 O SER A 9 0.145 -3.009 -11.748 1.00 25.00 O ATOM 116 CB SER A 9 -1.385 -5.147 -9.396 1.00 25.00 C ATOM 117 OG SER A 9 -2.590 -5.666 -9.941 1.00 25.00 O ATOM 0 H SER A 9 1.156 -3.767 -9.603 1.00 25.00 H new ATOM 0 HA SER A 9 -0.286 -5.891 -11.060 1.00 25.00 H new ATOM 0 HB2 SER A 9 -1.010 -5.821 -8.626 1.00 25.00 H new ATOM 0 HB3 SER A 9 -1.583 -4.190 -8.913 1.00 25.00 H new ATOM 0 HG SER A 9 -3.252 -5.775 -9.227 1.00 25.00 H new ATOM 123 N ILE A 10 -1.830 -3.952 -12.089 1.00 25.00 N ATOM 124 CA ILE A 10 -2.113 -3.164 -13.294 1.00 25.00 C ATOM 125 C ILE A 10 -2.327 -1.667 -13.067 1.00 25.00 C ATOM 126 O ILE A 10 -1.838 -0.869 -13.853 1.00 25.00 O ATOM 127 CB ILE A 10 -3.357 -3.767 -14.037 1.00 25.00 C ATOM 128 CG1 ILE A 10 -3.055 -5.211 -14.508 1.00 25.00 C ATOM 129 CG2 ILE A 10 -3.803 -2.876 -15.225 1.00 25.00 C ATOM 130 CD1 ILE A 10 -1.965 -5.336 -15.582 1.00 25.00 C ATOM 0 H ILE A 10 -2.584 -4.579 -11.808 1.00 25.00 H new ATOM 0 HA ILE A 10 -1.210 -3.234 -13.900 1.00 25.00 H new ATOM 0 HB ILE A 10 -4.186 -3.798 -13.330 1.00 25.00 H new ATOM 0 HG12 ILE A 10 -2.759 -5.803 -13.642 1.00 25.00 H new ATOM 0 HG13 ILE A 10 -3.975 -5.649 -14.895 1.00 25.00 H new ATOM 0 HG21 ILE A 10 -4.667 -3.327 -15.714 1.00 25.00 H new ATOM 0 HG22 ILE A 10 -4.071 -1.886 -14.857 1.00 25.00 H new ATOM 0 HG23 ILE A 10 -2.986 -2.788 -15.941 1.00 25.00 H new ATOM 0 HD11 ILE A 10 -1.830 -6.386 -15.843 1.00 25.00 H new ATOM 0 HD12 ILE A 10 -2.263 -4.777 -16.469 1.00 25.00 H new ATOM 0 HD13 ILE A 10 -1.028 -4.934 -15.198 1.00 25.00 H new ATOM 142 N CYS A 11 -3.081 -1.301 -12.033 1.00 25.00 N ATOM 143 CA CYS A 11 -3.514 0.090 -11.826 1.00 25.00 C ATOM 144 C CYS A 11 -4.267 0.625 -13.048 1.00 25.00 C ATOM 145 O CYS A 11 -3.724 1.346 -13.882 1.00 25.00 O ATOM 146 CB CYS A 11 -2.355 1.026 -11.474 1.00 25.00 C ATOM 147 SG CYS A 11 -1.820 0.899 -9.743 1.00 25.00 S ATOM 0 H CYS A 11 -3.410 -1.949 -11.318 1.00 25.00 H new ATOM 0 HA CYS A 11 -4.190 0.071 -10.971 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -1.509 0.804 -12.125 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -2.654 2.054 -11.679 1.00 25.00 H new ATOM 152 N SER A 12 -5.548 0.296 -13.119 1.00 25.00 N ATOM 153 CA SER A 12 -6.413 0.834 -14.166 1.00 25.00 C ATOM 154 C SER A 12 -6.545 2.338 -13.931 1.00 25.00 C ATOM 155 O SER A 12 -6.176 2.829 -12.871 1.00 25.00 O ATOM 156 CB SER A 12 -7.786 0.163 -14.100 1.00 25.00 C ATOM 157 OG SER A 12 -8.374 0.374 -12.828 1.00 25.00 O ATOM 0 H SER A 12 -6.013 -0.338 -12.469 1.00 25.00 H new ATOM 0 HA SER A 12 -5.990 0.643 -15.152 1.00 25.00 H new ATOM 0 HB2 SER A 12 -8.433 0.566 -14.879 1.00 25.00 H new ATOM 0 HB3 SER A 12 -7.686 -0.906 -14.290 1.00 25.00 H new ATOM 0 HG SER A 12 -9.253 -0.058 -12.798 1.00 25.00 H new ATOM 163 N LEU A 13 -7.096 3.067 -14.893 1.00 25.00 N ATOM 164 CA LEU A 13 -7.219 4.527 -14.769 1.00 25.00 C ATOM 165 C LEU A 13 -7.936 4.975 -13.485 1.00 25.00 C ATOM 166 O LEU A 13 -7.648 6.034 -12.946 1.00 25.00 O ATOM 167 CB LEU A 13 -7.913 5.108 -16.011 1.00 25.00 C ATOM 168 CG LEU A 13 -9.418 4.826 -16.188 1.00 25.00 C ATOM 169 CD1 LEU A 13 -10.257 6.000 -15.672 1.00 25.00 C ATOM 170 CD2 LEU A 13 -9.728 4.578 -17.659 1.00 25.00 C ATOM 0 H LEU A 13 -7.464 2.682 -15.763 1.00 25.00 H new ATOM 0 HA LEU A 13 -6.205 4.920 -14.699 1.00 25.00 H new ATOM 0 HB2 LEU A 13 -7.773 6.189 -15.998 1.00 25.00 H new ATOM 0 HB3 LEU A 13 -7.395 4.730 -16.892 1.00 25.00 H new ATOM 0 HG LEU A 13 -9.672 3.939 -15.608 1.00 25.00 H new ATOM 0 HD11 LEU A 13 -11.316 5.778 -15.807 1.00 25.00 H new ATOM 0 HD12 LEU A 13 -10.052 6.156 -14.613 1.00 25.00 H new ATOM 0 HD13 LEU A 13 -10.001 6.902 -16.228 1.00 25.00 H new ATOM 0 HD21 LEU A 13 -10.793 4.379 -17.778 1.00 25.00 H new ATOM 0 HD22 LEU A 13 -9.456 5.458 -18.242 1.00 25.00 H new ATOM 0 HD23 LEU A 13 -9.157 3.719 -18.011 1.00 25.00 H new ATOM 182 N TYR A 14 -8.831 4.145 -12.971 1.00 25.00 N ATOM 183 CA TYR A 14 -9.559 4.461 -11.746 1.00 25.00 C ATOM 184 C TYR A 14 -8.625 4.446 -10.533 1.00 25.00 C ATOM 185 O TYR A 14 -8.718 5.292 -9.658 1.00 25.00 O ATOM 186 CB TYR A 14 -10.686 3.447 -11.567 1.00 25.00 C ATOM 187 CG TYR A 14 -11.495 3.260 -12.835 1.00 25.00 C ATOM 188 CD1 TYR A 14 -12.452 4.216 -13.231 1.00 25.00 C ATOM 189 CD2 TYR A 14 -11.293 2.130 -13.658 1.00 25.00 C ATOM 190 CE1 TYR A 14 -13.190 4.051 -14.437 1.00 25.00 C ATOM 191 CE2 TYR A 14 -12.028 1.966 -14.862 1.00 25.00 C ATOM 192 CZ TYR A 14 -12.963 2.930 -15.242 1.00 25.00 C ATOM 193 OH TYR A 14 -13.659 2.769 -16.411 1.00 25.00 O ATOM 0 H TYR A 14 -9.073 3.244 -13.383 1.00 25.00 H new ATOM 0 HA TYR A 14 -9.977 5.465 -11.825 1.00 25.00 H new ATOM 0 HB2 TYR A 14 -10.265 2.489 -11.262 1.00 25.00 H new ATOM 0 HB3 TYR A 14 -11.344 3.776 -10.763 1.00 25.00 H new ATOM 0 HD1 TYR A 14 -12.627 5.084 -12.612 1.00 25.00 H new ATOM 0 HD2 TYR A 14 -10.571 1.381 -13.368 1.00 25.00 H new ATOM 0 HE1 TYR A 14 -13.923 4.789 -14.729 1.00 25.00 H new ATOM 0 HE2 TYR A 14 -11.864 1.097 -15.482 1.00 25.00 H new ATOM 0 HH TYR A 14 -13.378 1.938 -16.847 1.00 25.00 H new ATOM 203 N GLN A 15 -7.687 3.508 -10.529 1.00 25.00 N ATOM 204 CA GLN A 15 -6.672 3.410 -9.475 1.00 25.00 C ATOM 205 C GLN A 15 -5.653 4.527 -9.637 1.00 25.00 C ATOM 206 O GLN A 15 -5.161 5.084 -8.670 1.00 25.00 O ATOM 207 CB GLN A 15 -5.963 2.075 -9.579 1.00 25.00 C ATOM 208 CG GLN A 15 -6.912 0.910 -9.459 1.00 25.00 C ATOM 209 CD GLN A 15 -6.207 -0.312 -8.981 1.00 25.00 C ATOM 210 OE1 GLN A 15 -5.846 -1.189 -9.755 1.00 25.00 O ATOM 211 NE2 GLN A 15 -5.972 -0.362 -7.703 1.00 25.00 N ATOM 0 H GLN A 15 -7.604 2.793 -11.252 1.00 25.00 H new ATOM 0 HA GLN A 15 -7.157 3.497 -8.503 1.00 25.00 H new ATOM 0 HB2 GLN A 15 -5.440 2.018 -10.534 1.00 25.00 H new ATOM 0 HB3 GLN A 15 -5.207 2.006 -8.797 1.00 25.00 H new ATOM 0 HG2 GLN A 15 -7.716 1.163 -8.768 1.00 25.00 H new ATOM 0 HG3 GLN A 15 -7.373 0.712 -10.427 1.00 25.00 H new ATOM 0 HE21 GLN A 15 -6.292 0.392 -7.096 1.00 25.00 H new ATOM 0 HE22 GLN A 15 -5.468 -1.156 -7.308 1.00 25.00 H new ATOM 220 N LEU A 16 -5.358 4.860 -10.882 1.00 25.00 N ATOM 221 CA LEU A 16 -4.417 5.928 -11.195 1.00 25.00 C ATOM 222 C LEU A 16 -4.911 7.281 -10.690 1.00 25.00 C ATOM 223 O LEU A 16 -4.111 8.108 -10.300 1.00 25.00 O ATOM 224 CB LEU A 16 -4.107 5.965 -12.692 1.00 25.00 C ATOM 225 CG LEU A 16 -3.269 4.771 -13.194 1.00 25.00 C ATOM 226 CD1 LEU A 16 -3.098 4.833 -14.702 1.00 25.00 C ATOM 227 CD2 LEU A 16 -1.885 4.725 -12.547 1.00 25.00 C ATOM 0 H LEU A 16 -5.759 4.403 -11.701 1.00 25.00 H new ATOM 0 HA LEU A 16 -3.487 5.712 -10.669 1.00 25.00 H new ATOM 0 HB2 LEU A 16 -5.046 5.994 -13.245 1.00 25.00 H new ATOM 0 HB3 LEU A 16 -3.575 6.889 -12.919 1.00 25.00 H new ATOM 0 HG LEU A 16 -3.814 3.870 -12.914 1.00 25.00 H new ATOM 0 HD11 LEU A 16 -2.504 3.982 -15.036 1.00 25.00 H new ATOM 0 HD12 LEU A 16 -4.077 4.803 -15.181 1.00 25.00 H new ATOM 0 HD13 LEU A 16 -2.590 5.759 -14.973 1.00 25.00 H new ATOM 0 HD21 LEU A 16 -1.332 3.868 -12.931 1.00 25.00 H new ATOM 0 HD22 LEU A 16 -1.343 5.641 -12.781 1.00 25.00 H new ATOM 0 HD23 LEU A 16 -1.992 4.633 -11.466 1.00 25.00 H new ATOM 239 N GLU A 17 -6.219 7.504 -10.664 1.00 25.00 N ATOM 240 CA GLU A 17 -6.759 8.756 -10.111 1.00 25.00 C ATOM 241 C GLU A 17 -6.398 8.982 -8.629 1.00 25.00 C ATOM 242 O GLU A 17 -6.498 10.095 -8.143 1.00 25.00 O ATOM 243 CB GLU A 17 -8.282 8.818 -10.258 1.00 25.00 C ATOM 244 CG GLU A 17 -8.743 9.102 -11.673 1.00 25.00 C ATOM 245 CD GLU A 17 -10.099 9.745 -11.718 1.00 25.00 C ATOM 246 OE1 GLU A 17 -10.310 10.809 -12.247 1.00 25.00 O ATOM 247 OE2 GLU A 17 -11.019 9.059 -11.121 1.00 25.00 O ATOM 0 H GLU A 17 -6.922 6.851 -11.011 1.00 25.00 H new ATOM 0 HA GLU A 17 -6.290 9.548 -10.695 1.00 25.00 H new ATOM 0 HB2 GLU A 17 -8.709 7.871 -9.929 1.00 25.00 H new ATOM 0 HB3 GLU A 17 -8.672 9.591 -9.596 1.00 25.00 H new ATOM 0 HG2 GLU A 17 -8.019 9.753 -12.164 1.00 25.00 H new ATOM 0 HG3 GLU A 17 -8.768 8.170 -12.238 1.00 25.00 H new ATOM 255 N ASN A 18 -5.915 7.958 -7.939 1.00 25.00 N ATOM 256 CA ASN A 18 -5.434 8.123 -6.559 1.00 25.00 C ATOM 257 C ASN A 18 -4.197 9.036 -6.514 1.00 25.00 C ATOM 258 O ASN A 18 -3.905 9.650 -5.501 1.00 25.00 O ATOM 259 CB ASN A 18 -5.106 6.766 -5.922 1.00 25.00 C ATOM 260 CG ASN A 18 -6.341 5.939 -5.648 1.00 25.00 C ATOM 261 OD1 ASN A 18 -7.399 6.460 -5.356 1.00 25.00 O ATOM 262 ND2 ASN A 18 -6.203 4.644 -5.732 1.00 25.00 N ATOM 0 H ASN A 18 -5.843 7.007 -8.302 1.00 25.00 H new ATOM 0 HA ASN A 18 -6.235 8.590 -5.986 1.00 25.00 H new ATOM 0 HB2 ASN A 18 -4.440 6.210 -6.582 1.00 25.00 H new ATOM 0 HB3 ASN A 18 -4.567 6.928 -4.988 1.00 25.00 H new ATOM 0 HD21 ASN A 18 -6.999 4.033 -5.550 1.00 25.00 H new ATOM 0 HD22 ASN A 18 -5.299 4.243 -5.980 1.00 25.00 H new ATOM 269 N TYR A 19 -3.443 9.062 -7.607 1.00 25.00 N ATOM 270 CA TYR A 19 -2.226 9.876 -7.728 1.00 25.00 C ATOM 271 C TYR A 19 -2.542 11.325 -8.113 1.00 25.00 C ATOM 272 O TYR A 19 -1.637 12.139 -8.279 1.00 25.00 O ATOM 273 CB TYR A 19 -1.370 9.319 -8.856 1.00 25.00 C ATOM 274 CG TYR A 19 -0.700 8.007 -8.564 1.00 25.00 C ATOM 275 CD1 TYR A 19 -1.407 6.791 -8.655 1.00 25.00 C ATOM 276 CD2 TYR A 19 0.663 7.969 -8.226 1.00 25.00 C ATOM 277 CE1 TYR A 19 -0.759 5.563 -8.419 1.00 25.00 C ATOM 278 CE2 TYR A 19 1.314 6.746 -8.000 1.00 25.00 C ATOM 279 CZ TYR A 19 0.600 5.554 -8.104 1.00 25.00 C ATOM 280 OH TYR A 19 1.240 4.369 -7.892 1.00 25.00 O ATOM 0 H TYR A 19 -3.655 8.517 -8.443 1.00 25.00 H new ATOM 0 HA TYR A 19 -1.724 9.849 -6.761 1.00 25.00 H new ATOM 0 HB2 TYR A 19 -1.996 9.200 -9.740 1.00 25.00 H new ATOM 0 HB3 TYR A 19 -0.603 10.053 -9.105 1.00 25.00 H new ATOM 0 HD1 TYR A 19 -2.457 6.801 -8.908 1.00 25.00 H new ATOM 0 HD2 TYR A 19 1.217 8.892 -8.139 1.00 25.00 H new ATOM 0 HE1 TYR A 19 -1.310 4.636 -8.481 1.00 25.00 H new ATOM 0 HE2 TYR A 19 2.364 6.729 -7.747 1.00 25.00 H new ATOM 0 HH TYR A 19 0.804 3.664 -8.414 1.00 25.00 H new ATOM 290 N CYS A 20 -3.806 11.614 -8.385 1.00 25.00 N ATOM 291 CA CYS A 20 -4.182 12.913 -8.937 1.00 25.00 C ATOM 292 C CYS A 20 -4.098 14.025 -7.896 1.00 25.00 C ATOM 293 O CYS A 20 -4.439 13.850 -6.733 1.00 25.00 O ATOM 294 CB CYS A 20 -5.593 12.852 -9.520 1.00 25.00 C ATOM 295 SG CYS A 20 -5.756 13.625 -11.161 1.00 25.00 S ATOM 0 H CYS A 20 -4.586 10.974 -8.235 1.00 25.00 H new ATOM 0 HA CYS A 20 -3.470 13.147 -9.728 1.00 25.00 H new ATOM 0 HB2 CYS A 20 -5.900 11.809 -9.590 1.00 25.00 H new ATOM 0 HB3 CYS A 20 -6.281 13.341 -8.830 1.00 25.00 H new ATOM 300 N ASN A 21 -3.642 15.188 -8.354 1.00 25.00 N ATOM 301 CA ASN A 21 -3.509 16.390 -7.522 1.00 25.00 C ATOM 302 C ASN A 21 -4.862 16.978 -7.115 1.00 25.00 C ATOM 303 O ASN A 21 -5.096 17.477 -6.041 1.00 25.00 O ATOM 304 CB ASN A 21 -2.670 17.444 -8.265 1.00 25.00 C ATOM 305 CG ASN A 21 -2.428 18.640 -7.400 1.00 25.00 C ATOM 306 OD1 ASN A 21 -1.889 18.588 -6.324 1.00 25.00 O ATOM 307 ND2 ASN A 21 -2.825 19.798 -7.903 1.00 25.00 N ATOM 308 OXT ASN A 21 -5.771 16.948 -8.040 1.00 25.00 O ATOM 0 H ASN A 21 -3.351 15.328 -9.321 1.00 25.00 H new ATOM 0 HA ASN A 21 -3.005 16.096 -6.602 1.00 25.00 H new ATOM 0 HB2 ASN A 21 -1.717 17.009 -8.567 1.00 25.00 H new ATOM 0 HB3 ASN A 21 -3.185 17.748 -9.177 1.00 25.00 H new ATOM 0 HD21 ASN A 21 -2.676 20.660 -7.378 1.00 25.00 H new ATOM 0 HD22 ASN A 21 -3.280 19.829 -8.815 1.00 25.00 H new ATOM 317 N PHE B 1 -7.650 3.044 -23.050 1.00 25.00 N ATOM 318 CA PHE B 1 -6.605 2.606 -22.085 1.00 25.00 C ATOM 319 C PHE B 1 -6.325 1.128 -22.272 1.00 25.00 C ATOM 320 O PHE B 1 -7.172 0.434 -22.804 1.00 25.00 O ATOM 321 CB PHE B 1 -7.082 2.883 -20.651 1.00 25.00 C ATOM 322 CG PHE B 1 -5.964 2.975 -19.648 1.00 25.00 C ATOM 323 CD1 PHE B 1 -5.274 4.191 -19.464 1.00 25.00 C ATOM 324 CD2 PHE B 1 -5.586 1.854 -18.881 1.00 25.00 C ATOM 325 CE1 PHE B 1 -4.210 4.288 -18.537 1.00 25.00 C ATOM 326 CE2 PHE B 1 -4.521 1.940 -17.951 1.00 25.00 C ATOM 327 CZ PHE B 1 -3.831 3.158 -17.786 1.00 25.00 C ATOM 0 H1 PHE B 1 -7.264 3.788 -23.666 1.00 25.00 H new ATOM 0 H2 PHE B 1 -7.948 2.234 -23.631 1.00 25.00 H new ATOM 0 H3 PHE B 1 -8.470 3.416 -22.529 1.00 25.00 H new ATOM 0 HA PHE B 1 -5.685 3.162 -22.265 1.00 25.00 H new ATOM 0 HB2 PHE B 1 -7.646 3.815 -20.639 1.00 25.00 H new ATOM 0 HB3 PHE B 1 -7.767 2.092 -20.346 1.00 25.00 H new ATOM 0 HD1 PHE B 1 -5.562 5.059 -20.038 1.00 25.00 H new ATOM 0 HD2 PHE B 1 -6.114 0.920 -19.004 1.00 25.00 H new ATOM 0 HE1 PHE B 1 -3.690 5.225 -18.405 1.00 25.00 H new ATOM 0 HE2 PHE B 1 -4.238 1.075 -17.370 1.00 25.00 H new ATOM 0 HZ PHE B 1 -3.013 3.225 -17.085 1.00 25.00 H new ATOM 339 N VAL B 2 -5.152 0.647 -21.873 1.00 25.00 N ATOM 340 CA VAL B 2 -4.806 -0.770 -22.021 1.00 25.00 C ATOM 341 C VAL B 2 -4.099 -1.212 -20.743 1.00 25.00 C ATOM 342 O VAL B 2 -3.384 -0.424 -20.120 1.00 25.00 O ATOM 343 CB VAL B 2 -3.917 -1.023 -23.296 1.00 25.00 C ATOM 344 CG1 VAL B 2 -2.516 -0.401 -23.150 1.00 25.00 C ATOM 345 CG2 VAL B 2 -3.805 -2.524 -23.599 1.00 25.00 C ATOM 0 H VAL B 2 -4.422 1.215 -21.444 1.00 25.00 H new ATOM 0 HA VAL B 2 -5.711 -1.360 -22.168 1.00 25.00 H new ATOM 0 HB VAL B 2 -4.413 -0.533 -24.134 1.00 25.00 H new ATOM 0 HG11 VAL B 2 -1.935 -0.598 -24.051 1.00 25.00 H new ATOM 0 HG12 VAL B 2 -2.609 0.676 -23.007 1.00 25.00 H new ATOM 0 HG13 VAL B 2 -2.011 -0.839 -22.289 1.00 25.00 H new ATOM 0 HG21 VAL B 2 -3.186 -2.671 -24.484 1.00 25.00 H new ATOM 0 HG22 VAL B 2 -3.351 -3.034 -22.749 1.00 25.00 H new ATOM 0 HG23 VAL B 2 -4.799 -2.934 -23.779 1.00 25.00 H new ATOM 355 N ASN B 3 -4.342 -2.440 -20.318 1.00 25.00 N ATOM 356 CA ASN B 3 -3.717 -2.972 -19.115 1.00 25.00 C ATOM 357 C ASN B 3 -2.257 -3.316 -19.340 1.00 25.00 C ATOM 358 O ASN B 3 -1.920 -4.123 -20.193 1.00 25.00 O ATOM 359 CB ASN B 3 -4.414 -4.252 -18.631 1.00 25.00 C ATOM 360 CG ASN B 3 -4.759 -5.212 -19.763 1.00 25.00 C ATOM 361 OD1 ASN B 3 -5.548 -4.895 -20.643 1.00 25.00 O ATOM 362 ND2 ASN B 3 -4.202 -6.389 -19.721 1.00 25.00 N ATOM 0 H ASN B 3 -4.970 -3.091 -20.789 1.00 25.00 H new ATOM 0 HA ASN B 3 -3.807 -2.184 -18.367 1.00 25.00 H new ATOM 0 HB2 ASN B 3 -3.768 -4.761 -17.915 1.00 25.00 H new ATOM 0 HB3 ASN B 3 -5.327 -3.982 -18.101 1.00 25.00 H new ATOM 0 HD21 ASN B 3 -4.419 -7.082 -20.437 1.00 25.00 H new ATOM 0 HD22 ASN B 3 -3.549 -6.618 -18.972 1.00 25.00 H new ATOM 369 N GLN B 4 -1.410 -2.765 -18.487 1.00 25.00 N ATOM 370 CA GLN B 4 -0.011 -3.141 -18.419 1.00 25.00 C ATOM 371 C GLN B 4 0.416 -2.698 -17.035 1.00 25.00 C ATOM 372 O GLN B 4 -0.137 -1.744 -16.505 1.00 25.00 O ATOM 373 CB GLN B 4 0.827 -2.439 -19.512 1.00 25.00 C ATOM 374 CG GLN B 4 0.837 -0.906 -19.432 1.00 25.00 C ATOM 375 CD GLN B 4 1.599 -0.263 -20.578 1.00 25.00 C ATOM 376 OE1 GLN B 4 2.734 0.198 -20.422 1.00 25.00 O ATOM 377 NE2 GLN B 4 0.975 -0.204 -21.729 1.00 25.00 N ATOM 0 H GLN B 4 -1.676 -2.041 -17.820 1.00 25.00 H new ATOM 0 HA GLN B 4 0.138 -4.207 -18.588 1.00 25.00 H new ATOM 0 HB2 GLN B 4 1.854 -2.799 -19.449 1.00 25.00 H new ATOM 0 HB3 GLN B 4 0.445 -2.735 -20.489 1.00 25.00 H new ATOM 0 HG2 GLN B 4 -0.190 -0.540 -19.433 1.00 25.00 H new ATOM 0 HG3 GLN B 4 1.284 -0.599 -18.487 1.00 25.00 H new ATOM 0 HE21 GLN B 4 0.038 -0.595 -21.822 1.00 25.00 H new ATOM 0 HE22 GLN B 4 1.427 0.233 -22.532 1.00 25.00 H new ATOM 386 N HIS B 5 1.374 -3.388 -16.446 1.00 25.00 N ATOM 387 CA HIS B 5 1.977 -2.919 -15.196 1.00 25.00 C ATOM 388 C HIS B 5 2.799 -1.672 -15.534 1.00 25.00 C ATOM 389 O HIS B 5 3.320 -1.558 -16.647 1.00 25.00 O ATOM 390 CB HIS B 5 2.853 -4.007 -14.575 1.00 25.00 C ATOM 391 CG HIS B 5 2.090 -5.243 -14.208 1.00 25.00 C ATOM 392 ND1 HIS B 5 0.949 -5.225 -13.433 1.00 25.00 N ATOM 393 CD2 HIS B 5 2.277 -6.549 -14.505 1.00 25.00 C ATOM 394 CE1 HIS B 5 0.497 -6.469 -13.303 1.00 25.00 C ATOM 395 NE2 HIS B 5 1.288 -7.275 -13.935 1.00 25.00 N ATOM 0 H HIS B 5 1.753 -4.266 -16.801 1.00 25.00 H new ATOM 0 HA HIS B 5 1.208 -2.680 -14.461 1.00 25.00 H new ATOM 0 HB2 HIS B 5 3.644 -4.271 -15.277 1.00 25.00 H new ATOM 0 HB3 HIS B 5 3.338 -3.609 -13.683 1.00 25.00 H new ATOM 0 HD2 HIS B 5 3.085 -6.948 -15.101 1.00 25.00 H new ATOM 0 HE1 HIS B 5 -0.388 -6.760 -12.757 1.00 25.00 H new ATOM 0 HE2 HIS B 5 1.183 -8.288 -13.994 1.00 25.00 H new ATOM 404 N LEU B 6 2.865 -0.722 -14.614 1.00 25.00 N ATOM 405 CA LEU B 6 3.471 0.585 -14.882 1.00 25.00 C ATOM 406 C LEU B 6 4.450 1.018 -13.787 1.00 25.00 C ATOM 407 O LEU B 6 4.068 1.194 -12.637 1.00 25.00 O ATOM 408 CB LEU B 6 2.351 1.628 -14.973 1.00 25.00 C ATOM 409 CG LEU B 6 1.349 1.517 -16.132 1.00 25.00 C ATOM 410 CD1 LEU B 6 0.102 2.329 -15.809 1.00 25.00 C ATOM 411 CD2 LEU B 6 1.965 2.011 -17.440 1.00 25.00 C ATOM 0 H LEU B 6 2.505 -0.828 -13.666 1.00 25.00 H new ATOM 0 HA LEU B 6 4.032 0.506 -15.813 1.00 25.00 H new ATOM 0 HB2 LEU B 6 1.787 1.593 -14.041 1.00 25.00 H new ATOM 0 HB3 LEU B 6 2.816 2.612 -15.028 1.00 25.00 H new ATOM 0 HG LEU B 6 1.082 0.468 -16.257 1.00 25.00 H new ATOM 0 HD11 LEU B 6 -0.608 2.249 -16.632 1.00 25.00 H new ATOM 0 HD12 LEU B 6 -0.356 1.946 -14.897 1.00 25.00 H new ATOM 0 HD13 LEU B 6 0.375 3.374 -15.666 1.00 25.00 H new ATOM 0 HD21 LEU B 6 1.234 1.921 -18.243 1.00 25.00 H new ATOM 0 HD22 LEU B 6 2.259 3.055 -17.332 1.00 25.00 H new ATOM 0 HD23 LEU B 6 2.842 1.410 -17.679 1.00 25.00 H new ATOM 423 N CYS B 7 5.702 1.247 -14.168 1.00 25.00 N ATOM 424 CA CYS B 7 6.726 1.730 -13.237 1.00 25.00 C ATOM 425 C CYS B 7 7.438 2.942 -13.819 1.00 25.00 C ATOM 426 O CYS B 7 7.509 3.093 -15.041 1.00 25.00 O ATOM 427 CB CYS B 7 7.784 0.648 -12.995 1.00 25.00 C ATOM 428 SG CYS B 7 7.159 -0.875 -12.233 1.00 25.00 S ATOM 0 H CYS B 7 6.038 1.106 -15.121 1.00 25.00 H new ATOM 0 HA CYS B 7 6.227 1.989 -12.303 1.00 25.00 H new ATOM 0 HB2 CYS B 7 8.249 0.396 -13.948 1.00 25.00 H new ATOM 0 HB3 CYS B 7 8.566 1.061 -12.358 1.00 25.00 H new ATOM 433 N GLY B 8 8.030 3.758 -12.956 1.00 25.00 N ATOM 434 CA GLY B 8 8.865 4.858 -13.418 1.00 25.00 C ATOM 435 C GLY B 8 8.173 5.780 -14.398 1.00 25.00 C ATOM 436 O GLY B 8 7.023 6.161 -14.207 1.00 25.00 O ATOM 0 H GLY B 8 7.949 3.680 -11.942 1.00 25.00 H new ATOM 0 HA2 GLY B 8 9.193 5.439 -12.556 1.00 25.00 H new ATOM 0 HA3 GLY B 8 9.760 4.450 -13.887 1.00 25.00 H new ATOM 440 N SER B 9 8.869 6.109 -15.477 1.00 25.00 N ATOM 441 CA SER B 9 8.339 7.001 -16.504 1.00 25.00 C ATOM 442 C SER B 9 7.065 6.472 -17.161 1.00 25.00 C ATOM 443 O SER B 9 6.218 7.256 -17.561 1.00 25.00 O ATOM 444 CB SER B 9 9.403 7.219 -17.577 1.00 25.00 C ATOM 445 OG SER B 9 9.910 5.970 -18.022 1.00 25.00 O ATOM 0 H SER B 9 9.812 5.769 -15.667 1.00 25.00 H new ATOM 0 HA SER B 9 8.079 7.937 -16.010 1.00 25.00 H new ATOM 0 HB2 SER B 9 8.976 7.767 -18.417 1.00 25.00 H new ATOM 0 HB3 SER B 9 10.214 7.828 -17.178 1.00 25.00 H new ATOM 0 HG SER B 9 10.590 6.120 -18.711 1.00 25.00 H new ATOM 451 N HIS B 10 6.895 5.157 -17.247 1.00 25.00 N ATOM 452 CA HIS B 10 5.659 4.606 -17.820 1.00 25.00 C ATOM 453 C HIS B 10 4.474 5.017 -16.959 1.00 25.00 C ATOM 454 O HIS B 10 3.428 5.379 -17.474 1.00 25.00 O ATOM 455 CB HIS B 10 5.700 3.076 -17.914 1.00 25.00 C ATOM 456 CG HIS B 10 6.241 2.567 -19.214 1.00 25.00 C ATOM 457 ND1 HIS B 10 5.522 1.724 -20.074 1.00 25.00 N ATOM 458 CD2 HIS B 10 7.433 2.761 -19.838 1.00 25.00 C ATOM 459 CE1 HIS B 10 6.276 1.458 -21.133 1.00 25.00 C ATOM 460 NE2 HIS B 10 7.425 2.070 -21.011 1.00 25.00 N ATOM 0 H HIS B 10 7.575 4.463 -16.938 1.00 25.00 H new ATOM 0 HA HIS B 10 5.559 5.004 -18.830 1.00 25.00 H new ATOM 0 HB2 HIS B 10 6.311 2.687 -17.099 1.00 25.00 H new ATOM 0 HB3 HIS B 10 4.693 2.685 -17.772 1.00 25.00 H new ATOM 0 HD1 HIS B 10 4.578 1.374 -19.912 1.00 25.00 H new ATOM 0 HD2 HIS B 10 8.249 3.362 -19.466 1.00 25.00 H new ATOM 0 HE1 HIS B 10 5.986 0.834 -21.965 1.00 25.00 H new ATOM 469 N LEU B 11 4.651 4.973 -15.646 1.00 25.00 N ATOM 470 CA LEU B 11 3.581 5.346 -14.728 1.00 25.00 C ATOM 471 C LEU B 11 3.320 6.843 -14.819 1.00 25.00 C ATOM 472 O LEU B 11 2.182 7.269 -14.893 1.00 25.00 O ATOM 473 CB LEU B 11 3.951 4.950 -13.290 1.00 25.00 C ATOM 474 CG LEU B 11 2.846 5.111 -12.228 1.00 25.00 C ATOM 475 CD1 LEU B 11 1.639 4.252 -12.530 1.00 25.00 C ATOM 476 CD2 LEU B 11 3.389 4.712 -10.870 1.00 25.00 C ATOM 0 H LEU B 11 5.519 4.685 -15.194 1.00 25.00 H new ATOM 0 HA LEU B 11 2.672 4.814 -15.007 1.00 25.00 H new ATOM 0 HB2 LEU B 11 4.271 3.908 -13.294 1.00 25.00 H new ATOM 0 HB3 LEU B 11 4.810 5.546 -12.982 1.00 25.00 H new ATOM 0 HG LEU B 11 2.537 6.156 -12.236 1.00 25.00 H new ATOM 0 HD11 LEU B 11 0.886 4.398 -11.756 1.00 25.00 H new ATOM 0 HD12 LEU B 11 1.224 4.535 -13.497 1.00 25.00 H new ATOM 0 HD13 LEU B 11 1.936 3.203 -12.555 1.00 25.00 H new ATOM 0 HD21 LEU B 11 2.608 4.826 -10.118 1.00 25.00 H new ATOM 0 HD22 LEU B 11 3.716 3.672 -10.900 1.00 25.00 H new ATOM 0 HD23 LEU B 11 4.234 5.351 -10.614 1.00 25.00 H new ATOM 488 N VAL B 12 4.384 7.631 -14.865 1.00 25.00 N ATOM 489 CA VAL B 12 4.265 9.089 -14.962 1.00 25.00 C ATOM 490 C VAL B 12 3.513 9.505 -16.233 1.00 25.00 C ATOM 491 O VAL B 12 2.606 10.328 -16.180 1.00 25.00 O ATOM 492 CB VAL B 12 5.679 9.750 -14.929 1.00 25.00 C ATOM 493 CG1 VAL B 12 5.606 11.253 -15.176 1.00 25.00 C ATOM 494 CG2 VAL B 12 6.351 9.492 -13.567 1.00 25.00 C ATOM 0 H VAL B 12 5.345 7.290 -14.837 1.00 25.00 H new ATOM 0 HA VAL B 12 3.690 9.436 -14.104 1.00 25.00 H new ATOM 0 HB VAL B 12 6.269 9.300 -15.728 1.00 25.00 H new ATOM 0 HG11 VAL B 12 6.610 11.676 -15.145 1.00 25.00 H new ATOM 0 HG12 VAL B 12 5.163 11.440 -16.154 1.00 25.00 H new ATOM 0 HG13 VAL B 12 4.992 11.719 -14.405 1.00 25.00 H new ATOM 0 HG21 VAL B 12 7.337 9.957 -13.554 1.00 25.00 H new ATOM 0 HG22 VAL B 12 5.738 9.918 -12.772 1.00 25.00 H new ATOM 0 HG23 VAL B 12 6.454 8.418 -13.410 1.00 25.00 H new ATOM 504 N GLU B 13 3.851 8.922 -17.374 1.00 25.00 N ATOM 505 CA GLU B 13 3.181 9.290 -18.621 1.00 25.00 C ATOM 506 C GLU B 13 1.737 8.800 -18.650 1.00 25.00 C ATOM 507 O GLU B 13 0.879 9.426 -19.259 1.00 25.00 O ATOM 508 CB GLU B 13 3.948 8.763 -19.834 1.00 25.00 C ATOM 509 CG GLU B 13 5.327 9.412 -20.003 1.00 25.00 C ATOM 510 CD GLU B 13 5.265 10.914 -19.985 1.00 25.00 C ATOM 511 OE1 GLU B 13 5.825 11.588 -19.171 1.00 25.00 O ATOM 512 OE2 GLU B 13 4.533 11.414 -20.916 1.00 25.00 O ATOM 0 H GLU B 13 4.571 8.205 -17.467 1.00 25.00 H new ATOM 0 HA GLU B 13 3.166 10.379 -18.669 1.00 25.00 H new ATOM 0 HB2 GLU B 13 4.070 7.684 -19.738 1.00 25.00 H new ATOM 0 HB3 GLU B 13 3.358 8.938 -20.734 1.00 25.00 H new ATOM 0 HG2 GLU B 13 5.986 9.070 -19.205 1.00 25.00 H new ATOM 0 HG3 GLU B 13 5.767 9.081 -20.944 1.00 25.00 H new ATOM 520 N ALA B 14 1.452 7.709 -17.954 1.00 25.00 N ATOM 521 CA ALA B 14 0.081 7.225 -17.864 1.00 25.00 C ATOM 522 C ALA B 14 -0.738 8.214 -17.028 1.00 25.00 C ATOM 523 O ALA B 14 -1.884 8.512 -17.346 1.00 25.00 O ATOM 524 CB ALA B 14 0.053 5.837 -17.232 1.00 25.00 C ATOM 0 H ALA B 14 2.140 7.149 -17.450 1.00 25.00 H new ATOM 0 HA ALA B 14 -0.351 7.150 -18.862 1.00 25.00 H new ATOM 0 HB1 ALA B 14 -0.977 5.486 -17.170 1.00 25.00 H new ATOM 0 HB2 ALA B 14 0.635 5.147 -17.843 1.00 25.00 H new ATOM 0 HB3 ALA B 14 0.481 5.884 -16.231 1.00 25.00 H new ATOM 530 N LEU B 15 -0.133 8.724 -15.968 1.00 25.00 N ATOM 531 CA LEU B 15 -0.798 9.672 -15.079 1.00 25.00 C ATOM 532 C LEU B 15 -1.111 10.989 -15.771 1.00 25.00 C ATOM 533 O LEU B 15 -2.164 11.575 -15.520 1.00 25.00 O ATOM 534 CB LEU B 15 0.068 9.928 -13.845 1.00 25.00 C ATOM 535 CG LEU B 15 0.108 8.788 -12.818 1.00 25.00 C ATOM 536 CD1 LEU B 15 1.149 9.042 -11.735 1.00 25.00 C ATOM 537 CD2 LEU B 15 -1.252 8.633 -12.213 1.00 25.00 C ATOM 0 H LEU B 15 0.824 8.498 -15.698 1.00 25.00 H new ATOM 0 HA LEU B 15 -1.746 9.225 -14.780 1.00 25.00 H new ATOM 0 HB2 LEU B 15 1.087 10.133 -14.174 1.00 25.00 H new ATOM 0 HB3 LEU B 15 -0.294 10.828 -13.349 1.00 25.00 H new ATOM 0 HG LEU B 15 0.395 7.868 -13.327 1.00 25.00 H new ATOM 0 HD11 LEU B 15 1.147 8.213 -11.027 1.00 25.00 H new ATOM 0 HD12 LEU B 15 2.135 9.127 -12.191 1.00 25.00 H new ATOM 0 HD13 LEU B 15 0.910 9.967 -11.211 1.00 25.00 H new ATOM 0 HD21 LEU B 15 -1.235 7.825 -11.481 1.00 25.00 H new ATOM 0 HD22 LEU B 15 -1.539 9.562 -11.721 1.00 25.00 H new ATOM 0 HD23 LEU B 15 -1.974 8.399 -12.995 1.00 25.00 H new ATOM 549 N TYR B 16 -0.252 11.414 -16.688 1.00 25.00 N ATOM 550 CA TYR B 16 -0.517 12.619 -17.477 1.00 25.00 C ATOM 551 C TYR B 16 -1.835 12.480 -18.222 1.00 25.00 C ATOM 552 O TYR B 16 -2.610 13.420 -18.302 1.00 25.00 O ATOM 553 CB TYR B 16 0.595 12.869 -18.502 1.00 25.00 C ATOM 554 CG TYR B 16 1.722 13.740 -17.993 1.00 25.00 C ATOM 555 CD1 TYR B 16 1.535 15.129 -17.822 1.00 25.00 C ATOM 556 CD2 TYR B 16 2.985 13.193 -17.696 1.00 25.00 C ATOM 557 CE1 TYR B 16 2.593 15.953 -17.351 1.00 25.00 C ATOM 558 CE2 TYR B 16 4.047 14.018 -17.238 1.00 25.00 C ATOM 559 CZ TYR B 16 3.836 15.388 -17.066 1.00 25.00 C ATOM 560 OH TYR B 16 4.856 16.185 -16.612 1.00 25.00 O ATOM 0 H TYR B 16 0.629 10.949 -16.906 1.00 25.00 H new ATOM 0 HA TYR B 16 -0.561 13.459 -16.784 1.00 25.00 H new ATOM 0 HB2 TYR B 16 1.006 11.910 -18.817 1.00 25.00 H new ATOM 0 HB3 TYR B 16 0.161 13.336 -19.386 1.00 25.00 H new ATOM 0 HD1 TYR B 16 0.577 15.571 -18.052 1.00 25.00 H new ATOM 0 HD2 TYR B 16 3.149 12.132 -17.818 1.00 25.00 H new ATOM 0 HE1 TYR B 16 2.435 17.013 -17.214 1.00 25.00 H new ATOM 0 HE2 TYR B 16 5.014 13.587 -17.024 1.00 25.00 H new ATOM 0 HH TYR B 16 5.655 15.639 -16.460 1.00 25.00 H new ATOM 570 N LEU B 17 -2.102 11.297 -18.757 1.00 25.00 N ATOM 571 CA LEU B 17 -3.338 11.074 -19.501 1.00 25.00 C ATOM 572 C LEU B 17 -4.563 11.028 -18.600 1.00 25.00 C ATOM 573 O LEU B 17 -5.614 11.553 -18.941 1.00 25.00 O ATOM 574 CB LEU B 17 -3.279 9.746 -20.242 1.00 25.00 C ATOM 575 CG LEU B 17 -2.168 9.546 -21.283 1.00 25.00 C ATOM 576 CD1 LEU B 17 -2.143 8.073 -21.706 1.00 25.00 C ATOM 577 CD2 LEU B 17 -2.373 10.440 -22.504 1.00 25.00 C ATOM 0 H LEU B 17 -1.489 10.484 -18.693 1.00 25.00 H new ATOM 0 HA LEU B 17 -3.428 11.914 -20.190 1.00 25.00 H new ATOM 0 HB2 LEU B 17 -3.186 8.954 -19.499 1.00 25.00 H new ATOM 0 HB3 LEU B 17 -4.236 9.602 -20.744 1.00 25.00 H new ATOM 0 HG LEU B 17 -1.215 9.824 -20.833 1.00 25.00 H new ATOM 0 HD11 LEU B 17 -1.357 7.920 -22.446 1.00 25.00 H new ATOM 0 HD12 LEU B 17 -1.948 7.448 -20.835 1.00 25.00 H new ATOM 0 HD13 LEU B 17 -3.106 7.802 -22.139 1.00 25.00 H new ATOM 0 HD21 LEU B 17 -1.567 10.271 -23.218 1.00 25.00 H new ATOM 0 HD22 LEU B 17 -3.329 10.203 -22.972 1.00 25.00 H new ATOM 0 HD23 LEU B 17 -2.369 11.485 -22.194 1.00 25.00 H new ATOM 589 N VAL B 18 -4.444 10.330 -17.480 1.00 25.00 N ATOM 590 CA VAL B 18 -5.587 10.107 -16.592 1.00 25.00 C ATOM 591 C VAL B 18 -5.999 11.404 -15.916 1.00 25.00 C ATOM 592 O VAL B 18 -7.184 11.717 -15.810 1.00 25.00 O ATOM 593 CB VAL B 18 -5.246 9.035 -15.517 1.00 25.00 C ATOM 594 CG1 VAL B 18 -6.384 8.877 -14.497 1.00 25.00 C ATOM 595 CG2 VAL B 18 -4.990 7.695 -16.199 1.00 25.00 C ATOM 0 H VAL B 18 -3.572 9.907 -17.161 1.00 25.00 H new ATOM 0 HA VAL B 18 -6.419 9.745 -17.196 1.00 25.00 H new ATOM 0 HB VAL B 18 -4.354 9.364 -14.983 1.00 25.00 H new ATOM 0 HG11 VAL B 18 -6.111 8.120 -13.762 1.00 25.00 H new ATOM 0 HG12 VAL B 18 -6.555 9.828 -13.993 1.00 25.00 H new ATOM 0 HG13 VAL B 18 -7.294 8.570 -15.012 1.00 25.00 H new ATOM 0 HG21 VAL B 18 -4.751 6.944 -15.446 1.00 25.00 H new ATOM 0 HG22 VAL B 18 -5.881 7.389 -16.747 1.00 25.00 H new ATOM 0 HG23 VAL B 18 -4.154 7.793 -16.892 1.00 25.00 H new ATOM 605 N CYS B 19 -5.026 12.165 -15.453 1.00 25.00 N ATOM 606 CA CYS B 19 -5.329 13.410 -14.773 1.00 25.00 C ATOM 607 C CYS B 19 -5.531 14.567 -15.737 1.00 25.00 C ATOM 608 O CYS B 19 -6.223 15.534 -15.397 1.00 25.00 O ATOM 609 CB CYS B 19 -4.235 13.736 -13.767 1.00 25.00 C ATOM 610 SG CYS B 19 -4.375 12.666 -12.304 1.00 25.00 S ATOM 0 H CYS B 19 -4.033 11.948 -15.533 1.00 25.00 H new ATOM 0 HA CYS B 19 -6.274 13.270 -14.248 1.00 25.00 H new ATOM 0 HB2 CYS B 19 -3.257 13.604 -14.229 1.00 25.00 H new ATOM 0 HB3 CYS B 19 -4.308 14.782 -13.468 1.00 25.00 H new ATOM 615 N GLY B 20 -4.956 14.487 -16.929 1.00 25.00 N ATOM 616 CA GLY B 20 -5.054 15.598 -17.855 1.00 25.00 C ATOM 617 C GLY B 20 -4.484 16.857 -17.222 1.00 25.00 C ATOM 618 O GLY B 20 -3.474 16.822 -16.520 1.00 25.00 O ATOM 0 H GLY B 20 -4.429 13.683 -17.269 1.00 25.00 H new ATOM 0 HA2 GLY B 20 -4.513 15.366 -18.772 1.00 25.00 H new ATOM 0 HA3 GLY B 20 -6.096 15.760 -18.132 1.00 25.00 H new ATOM 622 N GLU B 21 -5.171 17.971 -17.427 1.00 25.00 N ATOM 623 CA GLU B 21 -4.742 19.267 -16.894 1.00 25.00 C ATOM 624 C GLU B 21 -4.820 19.398 -15.361 1.00 25.00 C ATOM 625 O GLU B 21 -4.380 20.399 -14.813 1.00 25.00 O ATOM 626 CB GLU B 21 -5.581 20.380 -17.537 1.00 25.00 C ATOM 627 CG GLU B 21 -7.044 20.425 -17.068 1.00 25.00 C ATOM 628 CD GLU B 21 -7.849 21.468 -17.792 1.00 25.00 C ATOM 629 OE1 GLU B 21 -7.485 22.028 -18.781 1.00 25.00 O ATOM 630 OE2 GLU B 21 -8.991 21.703 -17.249 1.00 25.00 O ATOM 0 H GLU B 21 -6.038 18.008 -17.964 1.00 25.00 H new ATOM 0 HA GLU B 21 -3.685 19.355 -17.146 1.00 25.00 H new ATOM 0 HB2 GLU B 21 -5.114 21.341 -17.322 1.00 25.00 H new ATOM 0 HB3 GLU B 21 -5.563 20.252 -18.619 1.00 25.00 H new ATOM 0 HG2 GLU B 21 -7.501 19.447 -17.220 1.00 25.00 H new ATOM 0 HG3 GLU B 21 -7.073 20.627 -15.997 1.00 25.00 H new ATOM 638 N ARG B 22 -5.385 18.413 -14.667 1.00 25.00 N ATOM 639 CA ARG B 22 -5.518 18.491 -13.203 1.00 25.00 C ATOM 640 C ARG B 22 -4.176 18.367 -12.494 1.00 25.00 C ATOM 641 O ARG B 22 -4.023 18.818 -11.362 1.00 25.00 O ATOM 642 CB ARG B 22 -6.444 17.393 -12.686 1.00 25.00 C ATOM 643 CG ARG B 22 -7.885 17.559 -13.142 1.00 25.00 C ATOM 644 CD ARG B 22 -8.756 16.434 -12.617 1.00 25.00 C ATOM 645 NE ARG B 22 -8.493 15.160 -13.309 1.00 25.00 N ATOM 646 CZ ARG B 22 -9.073 13.999 -13.012 1.00 25.00 C ATOM 647 NH1 ARG B 22 -9.931 13.874 -12.029 1.00 25.00 N ATOM 648 NH2 ARG B 22 -8.807 12.935 -13.709 1.00 25.00 N ATOM 0 H ARG B 22 -5.756 17.559 -15.083 1.00 25.00 H new ATOM 0 HA ARG B 22 -5.938 19.473 -12.984 1.00 25.00 H new ATOM 0 HB2 ARG B 22 -6.073 16.425 -13.023 1.00 25.00 H new ATOM 0 HB3 ARG B 22 -6.413 17.384 -11.596 1.00 25.00 H new ATOM 0 HG2 ARG B 22 -8.272 18.516 -12.793 1.00 25.00 H new ATOM 0 HG3 ARG B 22 -7.925 17.577 -14.231 1.00 25.00 H new ATOM 0 HD2 ARG B 22 -8.580 16.309 -11.549 1.00 25.00 H new ATOM 0 HD3 ARG B 22 -9.806 16.702 -12.738 1.00 25.00 H new ATOM 0 HE ARG B 22 -7.816 15.168 -14.072 1.00 25.00 H new ATOM 0 HH11 ARG B 22 -10.176 14.684 -11.460 1.00 25.00 H new ATOM 0 HH12 ARG B 22 -10.354 12.967 -11.833 1.00 25.00 H new ATOM 0 HH21 ARG B 22 -8.151 12.987 -14.488 1.00 25.00 H new ATOM 0 HH22 ARG B 22 -9.254 12.048 -13.477 1.00 25.00 H new ATOM 662 N GLY B 23 -3.220 17.731 -13.152 1.00 25.00 N ATOM 663 CA GLY B 23 -1.927 17.486 -12.537 1.00 25.00 C ATOM 664 C GLY B 23 -1.986 16.276 -11.622 1.00 25.00 C ATOM 665 O GLY B 23 -3.062 15.766 -11.311 1.00 25.00 O ATOM 0 H GLY B 23 -3.314 17.378 -14.104 1.00 25.00 H new ATOM 0 HA2 GLY B 23 -1.176 17.326 -13.310 1.00 25.00 H new ATOM 0 HA3 GLY B 23 -1.618 18.363 -11.968 1.00 25.00 H new ATOM 669 N PHE B 24 -0.826 15.794 -11.212 1.00 25.00 N ATOM 670 CA PHE B 24 -0.728 14.595 -10.386 1.00 25.00 C ATOM 671 C PHE B 24 0.615 14.635 -9.679 1.00 25.00 C ATOM 672 O PHE B 24 1.432 15.510 -9.962 1.00 25.00 O ATOM 673 CB PHE B 24 -0.829 13.347 -11.262 1.00 25.00 C ATOM 674 CG PHE B 24 0.285 13.215 -12.242 1.00 25.00 C ATOM 675 CD1 PHE B 24 0.179 13.772 -13.525 1.00 25.00 C ATOM 676 CD2 PHE B 24 1.450 12.519 -11.892 1.00 25.00 C ATOM 677 CE1 PHE B 24 1.231 13.645 -14.446 1.00 25.00 C ATOM 678 CE2 PHE B 24 2.502 12.376 -12.801 1.00 25.00 C ATOM 679 CZ PHE B 24 2.398 12.946 -14.088 1.00 25.00 C ATOM 0 H PHE B 24 0.074 16.218 -11.439 1.00 25.00 H new ATOM 0 HA PHE B 24 -1.539 14.561 -9.659 1.00 25.00 H new ATOM 0 HB2 PHE B 24 -0.846 12.465 -10.622 1.00 25.00 H new ATOM 0 HB3 PHE B 24 -1.776 13.368 -11.801 1.00 25.00 H new ATOM 0 HD1 PHE B 24 -0.719 14.303 -13.806 1.00 25.00 H new ATOM 0 HD2 PHE B 24 1.536 12.087 -10.906 1.00 25.00 H new ATOM 0 HE1 PHE B 24 1.144 14.084 -15.429 1.00 25.00 H new ATOM 0 HE2 PHE B 24 3.391 11.831 -12.520 1.00 25.00 H new ATOM 0 HZ PHE B 24 3.209 12.846 -14.794 1.00 25.00 H new ATOM 689 N PHE B 25 0.852 13.681 -8.796 1.00 25.00 N ATOM 690 CA PHE B 25 2.121 13.578 -8.085 1.00 25.00 C ATOM 691 C PHE B 25 2.687 12.174 -8.272 1.00 25.00 C ATOM 692 O PHE B 25 1.978 11.246 -8.655 1.00 25.00 O ATOM 693 CB PHE B 25 1.927 13.897 -6.596 1.00 25.00 C ATOM 694 CG PHE B 25 0.882 13.048 -5.924 1.00 25.00 C ATOM 695 CD1 PHE B 25 1.209 11.776 -5.411 1.00 25.00 C ATOM 696 CD2 PHE B 25 -0.440 13.517 -5.796 1.00 25.00 C ATOM 697 CE1 PHE B 25 0.226 10.971 -4.788 1.00 25.00 C ATOM 698 CE2 PHE B 25 -1.433 12.724 -5.175 1.00 25.00 C ATOM 699 CZ PHE B 25 -1.096 11.449 -4.667 1.00 25.00 C ATOM 0 H PHE B 25 0.176 12.958 -8.550 1.00 25.00 H new ATOM 0 HA PHE B 25 2.827 14.303 -8.491 1.00 25.00 H new ATOM 0 HB2 PHE B 25 2.877 13.764 -6.079 1.00 25.00 H new ATOM 0 HB3 PHE B 25 1.651 14.946 -6.492 1.00 25.00 H new ATOM 0 HD1 PHE B 25 2.222 11.412 -5.495 1.00 25.00 H new ATOM 0 HD2 PHE B 25 -0.699 14.494 -6.177 1.00 25.00 H new ATOM 0 HE1 PHE B 25 0.487 9.995 -4.407 1.00 25.00 H new ATOM 0 HE2 PHE B 25 -2.445 13.091 -5.089 1.00 25.00 H new ATOM 0 HZ PHE B 25 -1.849 10.842 -4.187 1.00 25.00 H new ATOM 709 N TYR B 26 3.976 12.028 -8.018 1.00 25.00 N ATOM 710 CA TYR B 26 4.670 10.758 -8.184 1.00 25.00 C ATOM 711 C TYR B 26 5.649 10.615 -7.031 1.00 25.00 C ATOM 712 O TYR B 26 6.202 11.603 -6.569 1.00 25.00 O ATOM 713 CB TYR B 26 5.417 10.745 -9.521 1.00 25.00 C ATOM 714 CG TYR B 26 6.274 9.517 -9.696 1.00 25.00 C ATOM 715 CD1 TYR B 26 5.687 8.252 -9.898 1.00 25.00 C ATOM 716 CD2 TYR B 26 7.680 9.604 -9.638 1.00 25.00 C ATOM 717 CE1 TYR B 26 6.491 7.095 -10.031 1.00 25.00 C ATOM 718 CE2 TYR B 26 8.485 8.447 -9.782 1.00 25.00 C ATOM 719 CZ TYR B 26 7.880 7.202 -9.971 1.00 25.00 C ATOM 720 OH TYR B 26 8.657 6.077 -10.100 1.00 25.00 O ATOM 0 H TYR B 26 4.574 12.787 -7.690 1.00 25.00 H new ATOM 0 HA TYR B 26 3.963 9.928 -8.184 1.00 25.00 H new ATOM 0 HB2 TYR B 26 4.696 10.799 -10.336 1.00 25.00 H new ATOM 0 HB3 TYR B 26 6.044 11.634 -9.591 1.00 25.00 H new ATOM 0 HD1 TYR B 26 4.612 8.164 -9.952 1.00 25.00 H new ATOM 0 HD2 TYR B 26 8.149 10.564 -9.482 1.00 25.00 H new ATOM 0 HE1 TYR B 26 6.029 6.130 -10.179 1.00 25.00 H new ATOM 0 HE2 TYR B 26 9.561 8.527 -9.746 1.00 25.00 H new ATOM 0 HH TYR B 26 9.603 6.324 -10.036 1.00 25.00 H new