USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 331 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 Single : A 1 GLY N :NH3+ -112:sc= 0.00219 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= 0 K(o=0,f=-0.71) USER MOD Single : A 8 THR OG1 : rot -41:sc= 0.0442 USER MOD Single : A 9 SER OG : rot 180:sc= 0.272 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= 0.532 K(o=0.53,f=-7.4!) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 19 TYR OH : rot 180:sc= -0.299 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=-0.0088) USER MOD Single : B 1 PHE N :NH3+ -133:sc= 0.451 (180deg=0.048) USER MOD Single : B 3 ASN : amide:sc= 0.399 K(o=0.4,f=-3.6!) USER MOD Single : B 4 GLN : amide:sc=-0.00476 X(o=-0.0048,f=-0.04) USER MOD Single : B 5 HIS : no HE2:sc= 0.594 K(o=0.59,f=-1.9!) USER MOD Single : B 9 SER OG : rot -36:sc= 0.0365 USER MOD Single : B 10 HIS : no HD1:sc= -0.0916 X(o=-0.092,f=-0.092) USER MOD Single : B 16 TYR OH : rot -47:sc= 0.945 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.792 2.196 0.599 1.00 25.00 N ATOM 2 CA GLY A 1 2.572 2.285 -0.638 1.00 25.00 C ATOM 3 C GLY A 1 1.779 2.560 -1.886 1.00 25.00 C ATOM 4 O GLY A 1 0.557 2.451 -1.971 1.00 25.00 O ATOM 0 H1 GLY A 1 2.020 3.005 1.212 1.00 25.00 H new ATOM 0 H2 GLY A 1 0.777 2.209 0.371 1.00 25.00 H new ATOM 0 H3 GLY A 1 2.024 1.311 1.093 1.00 25.00 H new ATOM 0 HA2 GLY A 1 3.317 3.072 -0.521 1.00 25.00 H new ATOM 0 HA3 GLY A 1 3.115 1.350 -0.772 1.00 25.00 H new ATOM 9 N ILE A 2 2.520 2.825 -2.937 1.00 25.00 N ATOM 10 CA ILE A 2 1.975 3.158 -4.259 1.00 25.00 C ATOM 11 C ILE A 2 1.127 1.985 -4.774 1.00 25.00 C ATOM 12 O ILE A 2 0.109 2.178 -5.414 1.00 25.00 O ATOM 13 CB ILE A 2 3.135 3.521 -5.250 1.00 25.00 C ATOM 14 CG1 ILE A 2 4.173 4.441 -4.589 1.00 25.00 C ATOM 15 CG2 ILE A 2 2.595 4.245 -6.547 1.00 25.00 C ATOM 16 CD1 ILE A 2 5.412 4.699 -5.472 1.00 25.00 C ATOM 0 H ILE A 2 3.540 2.818 -2.910 1.00 25.00 H new ATOM 0 HA ILE A 2 1.330 4.033 -4.182 1.00 25.00 H new ATOM 0 HB ILE A 2 3.600 2.575 -5.527 1.00 25.00 H new ATOM 0 HG12 ILE A 2 3.702 5.394 -4.349 1.00 25.00 H new ATOM 0 HG13 ILE A 2 4.494 3.997 -3.646 1.00 25.00 H new ATOM 0 HG21 ILE A 2 3.430 4.479 -7.207 1.00 25.00 H new ATOM 0 HG22 ILE A 2 1.896 3.589 -7.065 1.00 25.00 H new ATOM 0 HG23 ILE A 2 2.086 5.167 -6.264 1.00 25.00 H new ATOM 0 HD11 ILE A 2 6.104 5.356 -4.945 1.00 25.00 H new ATOM 0 HD12 ILE A 2 5.906 3.752 -5.691 1.00 25.00 H new ATOM 0 HD13 ILE A 2 5.102 5.171 -6.404 1.00 25.00 H new ATOM 28 N VAL A 3 1.557 0.766 -4.521 1.00 25.00 N ATOM 29 CA VAL A 3 0.813 -0.383 -5.041 1.00 25.00 C ATOM 30 C VAL A 3 -0.495 -0.578 -4.279 1.00 25.00 C ATOM 31 O VAL A 3 -1.518 -0.901 -4.869 1.00 25.00 O ATOM 32 CB VAL A 3 1.669 -1.708 -5.035 1.00 25.00 C ATOM 33 CG1 VAL A 3 1.980 -2.170 -3.602 1.00 25.00 C ATOM 34 CG2 VAL A 3 0.971 -2.834 -5.814 1.00 25.00 C ATOM 0 H VAL A 3 2.390 0.539 -3.977 1.00 25.00 H new ATOM 0 HA VAL A 3 0.578 -0.161 -6.082 1.00 25.00 H new ATOM 0 HB VAL A 3 2.610 -1.479 -5.534 1.00 25.00 H new ATOM 0 HG11 VAL A 3 2.571 -3.085 -3.635 1.00 25.00 H new ATOM 0 HG12 VAL A 3 2.542 -1.394 -3.083 1.00 25.00 H new ATOM 0 HG13 VAL A 3 1.047 -2.359 -3.070 1.00 25.00 H new ATOM 0 HG21 VAL A 3 1.589 -3.731 -5.789 1.00 25.00 H new ATOM 0 HG22 VAL A 3 0.004 -3.047 -5.358 1.00 25.00 H new ATOM 0 HG23 VAL A 3 0.824 -2.524 -6.849 1.00 25.00 H new ATOM 44 N GLU A 4 -0.509 -0.258 -2.986 1.00 25.00 N ATOM 45 CA GLU A 4 -1.756 -0.277 -2.210 1.00 25.00 C ATOM 46 C GLU A 4 -2.707 0.793 -2.767 1.00 25.00 C ATOM 47 O GLU A 4 -3.914 0.567 -2.923 1.00 25.00 O ATOM 48 CB GLU A 4 -1.431 -0.008 -0.723 1.00 25.00 C ATOM 49 CG GLU A 4 -2.616 -0.111 0.219 1.00 25.00 C ATOM 50 CD GLU A 4 -2.258 0.252 1.623 1.00 25.00 C ATOM 51 OE1 GLU A 4 -1.448 -0.319 2.265 1.00 25.00 O ATOM 52 OE2 GLU A 4 -2.862 1.327 2.044 1.00 25.00 O ATOM 0 H GLU A 4 0.318 0.015 -2.455 1.00 25.00 H new ATOM 0 HA GLU A 4 -2.241 -1.250 -2.288 1.00 25.00 H new ATOM 0 HB2 GLU A 4 -0.666 -0.714 -0.400 1.00 25.00 H new ATOM 0 HB3 GLU A 4 -1.001 0.990 -0.635 1.00 25.00 H new ATOM 0 HG2 GLU A 4 -3.414 0.544 -0.131 1.00 25.00 H new ATOM 0 HG3 GLU A 4 -3.007 -1.128 0.198 1.00 25.00 H new ATOM 60 N GLN A 5 -2.139 1.941 -3.126 1.00 25.00 N ATOM 61 CA GLN A 5 -2.889 3.005 -3.735 1.00 25.00 C ATOM 62 C GLN A 5 -3.437 2.604 -5.124 1.00 25.00 C ATOM 63 O GLN A 5 -4.520 2.991 -5.528 1.00 25.00 O ATOM 64 CB GLN A 5 -2.002 4.241 -3.854 1.00 25.00 C ATOM 65 CG GLN A 5 -2.751 5.493 -4.302 1.00 25.00 C ATOM 66 CD GLN A 5 -1.828 6.666 -4.446 1.00 25.00 C ATOM 67 OE1 GLN A 5 -0.801 6.760 -3.767 1.00 25.00 O ATOM 68 NE2 GLN A 5 -2.148 7.557 -5.348 1.00 25.00 N ATOM 0 H GLN A 5 -1.148 2.147 -2.998 1.00 25.00 H new ATOM 0 HA GLN A 5 -3.748 3.223 -3.101 1.00 25.00 H new ATOM 0 HB2 GLN A 5 -1.533 4.435 -2.889 1.00 25.00 H new ATOM 0 HB3 GLN A 5 -1.200 4.035 -4.563 1.00 25.00 H new ATOM 0 HG2 GLN A 5 -3.247 5.300 -5.253 1.00 25.00 H new ATOM 0 HG3 GLN A 5 -3.531 5.730 -3.578 1.00 25.00 H new ATOM 0 HE21 GLN A 5 -3.004 7.448 -5.891 1.00 25.00 H new ATOM 0 HE22 GLN A 5 -1.541 8.361 -5.508 1.00 25.00 H new ATOM 77 N CYS A 6 -2.679 1.806 -5.854 1.00 25.00 N ATOM 78 CA CYS A 6 -3.129 1.286 -7.167 1.00 25.00 C ATOM 79 C CYS A 6 -4.316 0.302 -7.004 1.00 25.00 C ATOM 80 O CYS A 6 -5.298 0.366 -7.748 1.00 25.00 O ATOM 81 CB CYS A 6 -1.973 0.586 -7.873 1.00 25.00 C ATOM 82 SG CYS A 6 -1.761 1.035 -9.616 1.00 25.00 S ATOM 0 H CYS A 6 -1.748 1.495 -5.575 1.00 25.00 H new ATOM 0 HA CYS A 6 -3.466 2.131 -7.767 1.00 25.00 H new ATOM 0 HB2 CYS A 6 -1.050 0.812 -7.340 1.00 25.00 H new ATOM 0 HB3 CYS A 6 -2.124 -0.491 -7.806 1.00 25.00 H new ATOM 87 N CYS A 7 -4.260 -0.581 -6.015 1.00 25.00 N ATOM 88 CA CYS A 7 -5.351 -1.530 -5.811 1.00 25.00 C ATOM 89 C CYS A 7 -6.678 -0.908 -5.366 1.00 25.00 C ATOM 90 O CYS A 7 -7.749 -1.455 -5.647 1.00 25.00 O ATOM 91 CB CYS A 7 -4.939 -2.576 -4.804 1.00 25.00 C ATOM 92 SG CYS A 7 -3.526 -3.564 -5.391 1.00 25.00 S ATOM 0 H CYS A 7 -3.488 -0.662 -5.353 1.00 25.00 H new ATOM 0 HA CYS A 7 -5.535 -1.966 -6.793 1.00 25.00 H new ATOM 0 HB2 CYS A 7 -4.677 -2.091 -3.863 1.00 25.00 H new ATOM 0 HB3 CYS A 7 -5.783 -3.235 -4.599 1.00 25.00 H new ATOM 97 N THR A 8 -6.639 0.236 -4.704 1.00 25.00 N ATOM 98 CA THR A 8 -7.879 0.882 -4.242 1.00 25.00 C ATOM 99 C THR A 8 -8.449 1.834 -5.303 1.00 25.00 C ATOM 100 O THR A 8 -9.583 2.292 -5.200 1.00 25.00 O ATOM 101 CB THR A 8 -7.664 1.636 -2.898 1.00 25.00 C ATOM 102 OG1 THR A 8 -8.911 1.851 -2.252 1.00 25.00 O ATOM 103 CG2 THR A 8 -7.014 2.999 -3.078 1.00 25.00 C ATOM 0 H THR A 8 -5.782 0.738 -4.472 1.00 25.00 H new ATOM 0 HA THR A 8 -8.606 0.087 -4.074 1.00 25.00 H new ATOM 0 HB THR A 8 -7.003 1.004 -2.305 1.00 25.00 H new ATOM 0 HG1 THR A 8 -9.581 2.118 -2.915 1.00 25.00 H new ATOM 0 HG21 THR A 8 -6.891 3.475 -2.105 1.00 25.00 H new ATOM 0 HG22 THR A 8 -6.038 2.878 -3.549 1.00 25.00 H new ATOM 0 HG23 THR A 8 -7.646 3.623 -3.710 1.00 25.00 H new ATOM 111 N SER A 9 -7.662 2.087 -6.342 1.00 25.00 N ATOM 112 CA SER A 9 -8.054 2.981 -7.403 1.00 25.00 C ATOM 113 C SER A 9 -8.015 2.208 -8.719 1.00 25.00 C ATOM 114 O SER A 9 -8.016 0.966 -8.749 1.00 25.00 O ATOM 115 CB SER A 9 -7.089 4.163 -7.425 1.00 25.00 C ATOM 116 OG SER A 9 -7.574 5.219 -8.223 1.00 25.00 O ATOM 0 H SER A 9 -6.737 1.674 -6.464 1.00 25.00 H new ATOM 0 HA SER A 9 -9.063 3.363 -7.250 1.00 25.00 H new ATOM 0 HB2 SER A 9 -6.928 4.520 -6.408 1.00 25.00 H new ATOM 0 HB3 SER A 9 -6.121 3.835 -7.804 1.00 25.00 H new ATOM 0 HG SER A 9 -6.931 5.959 -8.212 1.00 25.00 H new ATOM 122 N ILE A 10 -7.977 2.934 -9.816 1.00 25.00 N ATOM 123 CA ILE A 10 -7.810 2.336 -11.145 1.00 25.00 C ATOM 124 C ILE A 10 -6.408 2.679 -11.603 1.00 25.00 C ATOM 125 O ILE A 10 -6.044 3.845 -11.647 1.00 25.00 O ATOM 126 CB ILE A 10 -8.855 2.895 -12.129 1.00 25.00 C ATOM 127 CG1 ILE A 10 -10.300 2.781 -11.544 1.00 25.00 C ATOM 128 CG2 ILE A 10 -8.744 2.184 -13.501 1.00 25.00 C ATOM 129 CD1 ILE A 10 -10.817 1.333 -11.286 1.00 25.00 C ATOM 0 H ILE A 10 -8.060 3.951 -9.824 1.00 25.00 H new ATOM 0 HA ILE A 10 -7.955 1.256 -11.107 1.00 25.00 H new ATOM 0 HB ILE A 10 -8.648 3.955 -12.280 1.00 25.00 H new ATOM 0 HG12 ILE A 10 -10.335 3.332 -10.604 1.00 25.00 H new ATOM 0 HG13 ILE A 10 -10.989 3.275 -12.229 1.00 25.00 H new ATOM 0 HG21 ILE A 10 -9.490 2.592 -14.183 1.00 25.00 H new ATOM 0 HG22 ILE A 10 -7.748 2.344 -13.914 1.00 25.00 H new ATOM 0 HG23 ILE A 10 -8.916 1.115 -13.372 1.00 25.00 H new ATOM 0 HD11 ILE A 10 -11.828 1.374 -10.881 1.00 25.00 H new ATOM 0 HD12 ILE A 10 -10.824 0.777 -12.223 1.00 25.00 H new ATOM 0 HD13 ILE A 10 -10.161 0.834 -10.573 1.00 25.00 H new ATOM 141 N CYS A 11 -5.579 1.690 -11.882 1.00 25.00 N ATOM 142 CA CYS A 11 -4.202 1.955 -12.289 1.00 25.00 C ATOM 143 C CYS A 11 -4.135 2.464 -13.711 1.00 25.00 C ATOM 144 O CYS A 11 -4.992 2.148 -14.546 1.00 25.00 O ATOM 145 CB CYS A 11 -3.369 0.671 -12.200 1.00 25.00 C ATOM 146 SG CYS A 11 -3.204 -0.071 -10.538 1.00 25.00 S ATOM 0 H CYS A 11 -5.828 0.702 -11.836 1.00 25.00 H new ATOM 0 HA CYS A 11 -3.806 2.715 -11.616 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -3.812 -0.071 -12.864 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -2.370 0.884 -12.581 1.00 25.00 H new ATOM 151 N SER A 12 -3.063 3.184 -14.000 1.00 25.00 N ATOM 152 CA SER A 12 -2.774 3.614 -15.352 1.00 25.00 C ATOM 153 C SER A 12 -1.285 3.415 -15.591 1.00 25.00 C ATOM 154 O SER A 12 -0.505 3.358 -14.645 1.00 25.00 O ATOM 155 CB SER A 12 -3.187 5.078 -15.558 1.00 25.00 C ATOM 156 OG SER A 12 -4.566 5.228 -15.238 1.00 25.00 O ATOM 0 H SER A 12 -2.376 3.483 -13.308 1.00 25.00 H new ATOM 0 HA SER A 12 -3.345 3.026 -16.071 1.00 25.00 H new ATOM 0 HB2 SER A 12 -2.583 5.730 -14.928 1.00 25.00 H new ATOM 0 HB3 SER A 12 -3.007 5.377 -16.591 1.00 25.00 H new ATOM 0 HG SER A 12 -4.832 6.162 -15.367 1.00 25.00 H new ATOM 162 N LEU A 13 -0.903 3.313 -16.869 1.00 25.00 N ATOM 163 CA LEU A 13 0.436 2.945 -17.299 1.00 25.00 C ATOM 164 C LEU A 13 1.492 3.798 -16.665 1.00 25.00 C ATOM 165 O LEU A 13 2.619 3.227 -16.235 1.00 25.00 O ATOM 166 CB LEU A 13 0.558 2.872 -18.835 1.00 25.00 C ATOM 167 CG LEU A 13 -0.247 1.678 -19.427 1.00 25.00 C ATOM 168 CD1 LEU A 13 -1.750 2.004 -19.597 1.00 25.00 C ATOM 169 CD2 LEU A 13 0.346 1.330 -20.792 1.00 25.00 C ATOM 0 H LEU A 13 -1.538 3.490 -17.647 1.00 25.00 H new ATOM 0 HA LEU A 13 0.615 1.932 -16.937 1.00 25.00 H new ATOM 0 HB2 LEU A 13 0.199 3.804 -19.272 1.00 25.00 H new ATOM 0 HB3 LEU A 13 1.608 2.774 -19.111 1.00 25.00 H new ATOM 0 HG LEU A 13 -0.173 0.841 -18.732 1.00 25.00 H new ATOM 0 HD11 LEU A 13 -2.265 1.138 -20.013 1.00 25.00 H new ATOM 0 HD12 LEU A 13 -2.181 2.251 -18.627 1.00 25.00 H new ATOM 0 HD13 LEU A 13 -1.864 2.853 -20.271 1.00 25.00 H new ATOM 0 HD21 LEU A 13 -0.204 0.495 -21.225 1.00 25.00 H new ATOM 0 HD22 LEU A 13 0.272 2.194 -21.452 1.00 25.00 H new ATOM 0 HD23 LEU A 13 1.393 1.052 -20.674 1.00 25.00 H new ATOM 181 N TYR A 14 1.330 5.128 -16.456 1.00 25.00 N ATOM 182 CA TYR A 14 2.384 5.946 -15.871 1.00 25.00 C ATOM 183 C TYR A 14 2.772 5.573 -14.469 1.00 25.00 C ATOM 184 O TYR A 14 3.908 5.487 -14.075 1.00 25.00 O ATOM 185 CB TYR A 14 2.084 7.466 -15.926 1.00 25.00 C ATOM 186 CG TYR A 14 3.372 8.251 -15.803 1.00 25.00 C ATOM 187 CD1 TYR A 14 4.139 8.421 -16.906 1.00 25.00 C ATOM 188 CD2 TYR A 14 3.771 8.726 -14.582 1.00 25.00 C ATOM 189 CE1 TYR A 14 5.440 9.209 -16.835 1.00 25.00 C ATOM 190 CE2 TYR A 14 4.926 9.405 -14.405 1.00 25.00 C ATOM 191 CZ TYR A 14 5.765 9.646 -15.433 1.00 25.00 C ATOM 192 OH TYR A 14 6.901 10.322 -15.282 1.00 25.00 O ATOM 0 H TYR A 14 0.479 5.641 -16.687 1.00 25.00 H new ATOM 0 HA TYR A 14 3.236 5.725 -16.514 1.00 25.00 H new ATOM 0 HB2 TYR A 14 1.586 7.713 -16.863 1.00 25.00 H new ATOM 0 HB3 TYR A 14 1.403 7.740 -15.121 1.00 25.00 H new ATOM 0 HD1 TYR A 14 3.824 7.993 -17.846 1.00 25.00 H new ATOM 0 HD2 TYR A 14 3.137 8.551 -13.726 1.00 25.00 H new ATOM 0 HE1 TYR A 14 6.058 9.429 -17.693 1.00 25.00 H new ATOM 0 HE2 TYR A 14 5.183 9.762 -13.419 1.00 25.00 H new ATOM 0 HH TYR A 14 7.018 10.559 -14.338 1.00 25.00 H new ATOM 202 N GLN A 15 1.764 5.327 -13.642 1.00 25.00 N ATOM 203 CA GLN A 15 2.010 4.904 -12.255 1.00 25.00 C ATOM 204 C GLN A 15 2.566 3.492 -12.279 1.00 25.00 C ATOM 205 O GLN A 15 3.485 3.212 -11.521 1.00 25.00 O ATOM 206 CB GLN A 15 0.729 4.906 -11.430 1.00 25.00 C ATOM 207 CG GLN A 15 0.161 6.289 -11.159 1.00 25.00 C ATOM 208 CD GLN A 15 -0.825 6.789 -12.231 1.00 25.00 C ATOM 209 OE1 GLN A 15 -0.726 6.477 -13.408 1.00 25.00 O ATOM 210 NE2 GLN A 15 -1.755 7.582 -11.805 1.00 25.00 N ATOM 0 H GLN A 15 0.779 5.409 -13.895 1.00 25.00 H new ATOM 0 HA GLN A 15 2.710 5.604 -11.799 1.00 25.00 H new ATOM 0 HB2 GLN A 15 -0.024 4.312 -11.948 1.00 25.00 H new ATOM 0 HB3 GLN A 15 0.924 4.413 -10.478 1.00 25.00 H new ATOM 0 HG2 GLN A 15 -0.344 6.279 -10.193 1.00 25.00 H new ATOM 0 HG3 GLN A 15 0.985 6.998 -11.080 1.00 25.00 H new ATOM 0 HE21 GLN A 15 -1.807 7.821 -10.815 1.00 25.00 H new ATOM 0 HE22 GLN A 15 -2.436 7.968 -12.460 1.00 25.00 H new ATOM 219 N LEU A 16 2.054 2.644 -13.186 1.00 25.00 N ATOM 220 CA LEU A 16 2.536 1.259 -13.312 1.00 25.00 C ATOM 221 C LEU A 16 4.058 1.182 -13.556 1.00 25.00 C ATOM 222 O LEU A 16 4.723 0.300 -13.027 1.00 25.00 O ATOM 223 CB LEU A 16 1.810 0.544 -14.450 1.00 25.00 C ATOM 224 CG LEU A 16 0.462 -0.106 -14.093 1.00 25.00 C ATOM 225 CD1 LEU A 16 -0.294 -0.487 -15.318 1.00 25.00 C ATOM 226 CD2 LEU A 16 0.680 -1.374 -13.251 1.00 25.00 C ATOM 0 H LEU A 16 1.311 2.891 -13.839 1.00 25.00 H new ATOM 0 HA LEU A 16 2.323 0.768 -12.363 1.00 25.00 H new ATOM 0 HB2 LEU A 16 1.642 1.261 -15.254 1.00 25.00 H new ATOM 0 HB3 LEU A 16 2.469 -0.229 -14.845 1.00 25.00 H new ATOM 0 HG LEU A 16 -0.108 0.630 -13.526 1.00 25.00 H new ATOM 0 HD11 LEU A 16 -1.242 -0.944 -15.033 1.00 25.00 H new ATOM 0 HD12 LEU A 16 -0.486 0.402 -15.919 1.00 25.00 H new ATOM 0 HD13 LEU A 16 0.291 -1.199 -15.900 1.00 25.00 H new ATOM 0 HD21 LEU A 16 -0.285 -1.820 -13.008 1.00 25.00 H new ATOM 0 HD22 LEU A 16 1.278 -2.088 -13.817 1.00 25.00 H new ATOM 0 HD23 LEU A 16 1.202 -1.114 -12.330 1.00 25.00 H new ATOM 238 N GLU A 17 4.608 2.137 -14.295 1.00 25.00 N ATOM 239 CA GLU A 17 6.064 2.225 -14.500 1.00 25.00 C ATOM 240 C GLU A 17 6.892 2.201 -13.183 1.00 25.00 C ATOM 241 O GLU A 17 8.008 1.713 -13.183 1.00 25.00 O ATOM 242 CB GLU A 17 6.420 3.502 -15.235 1.00 25.00 C ATOM 243 CG GLU A 17 6.093 3.493 -16.711 1.00 25.00 C ATOM 244 CD GLU A 17 6.425 4.812 -17.350 1.00 25.00 C ATOM 245 OE1 GLU A 17 5.732 5.806 -17.197 1.00 25.00 O ATOM 246 OE2 GLU A 17 7.551 4.844 -17.968 1.00 25.00 O ATOM 0 H GLU A 17 4.074 2.867 -14.767 1.00 25.00 H new ATOM 0 HA GLU A 17 6.320 1.338 -15.079 1.00 25.00 H new ATOM 0 HB2 GLU A 17 5.895 4.334 -14.765 1.00 25.00 H new ATOM 0 HB3 GLU A 17 7.487 3.689 -15.114 1.00 25.00 H new ATOM 0 HG2 GLU A 17 6.650 2.697 -17.205 1.00 25.00 H new ATOM 0 HG3 GLU A 17 5.034 3.275 -16.850 1.00 25.00 H new ATOM 254 N ASN A 18 6.333 2.696 -12.073 1.00 25.00 N ATOM 255 CA ASN A 18 7.081 2.744 -10.827 1.00 25.00 C ATOM 256 C ASN A 18 7.423 1.373 -10.314 1.00 25.00 C ATOM 257 O ASN A 18 8.357 1.230 -9.549 1.00 25.00 O ATOM 258 CB ASN A 18 6.289 3.450 -9.703 1.00 25.00 C ATOM 259 CG ASN A 18 6.291 4.961 -9.840 1.00 25.00 C ATOM 260 OD1 ASN A 18 7.318 5.592 -10.088 1.00 25.00 O ATOM 261 ND2 ASN A 18 5.115 5.562 -9.705 1.00 25.00 N ATOM 0 H ASN A 18 5.382 3.061 -12.018 1.00 25.00 H new ATOM 0 HA ASN A 18 7.988 3.298 -11.067 1.00 25.00 H new ATOM 0 HB2 ASN A 18 5.260 3.091 -9.710 1.00 25.00 H new ATOM 0 HB3 ASN A 18 6.716 3.177 -8.738 1.00 25.00 H new ATOM 0 HD21 ASN A 18 5.045 6.574 -9.807 1.00 25.00 H new ATOM 0 HD22 ASN A 18 4.281 5.011 -9.499 1.00 25.00 H new ATOM 268 N TYR A 19 6.686 0.340 -10.743 1.00 25.00 N ATOM 269 CA TYR A 19 6.921 -1.014 -10.265 1.00 25.00 C ATOM 270 C TYR A 19 7.898 -1.738 -11.199 1.00 25.00 C ATOM 271 O TYR A 19 8.382 -2.816 -10.879 1.00 25.00 O ATOM 272 CB TYR A 19 5.599 -1.755 -10.148 1.00 25.00 C ATOM 273 CG TYR A 19 4.480 -0.929 -9.499 1.00 25.00 C ATOM 274 CD1 TYR A 19 4.603 -0.445 -8.179 1.00 25.00 C ATOM 275 CD2 TYR A 19 3.310 -0.641 -10.229 1.00 25.00 C ATOM 276 CE1 TYR A 19 3.516 0.346 -7.598 1.00 25.00 C ATOM 277 CE2 TYR A 19 2.243 0.134 -9.671 1.00 25.00 C ATOM 278 CZ TYR A 19 2.350 0.622 -8.367 1.00 25.00 C ATOM 279 OH TYR A 19 1.303 1.379 -7.857 1.00 25.00 O ATOM 0 H TYR A 19 5.926 0.423 -11.418 1.00 25.00 H new ATOM 0 HA TYR A 19 7.375 -0.981 -9.274 1.00 25.00 H new ATOM 0 HB2 TYR A 19 5.278 -2.066 -11.142 1.00 25.00 H new ATOM 0 HB3 TYR A 19 5.753 -2.663 -9.565 1.00 25.00 H new ATOM 0 HD1 TYR A 19 5.491 -0.656 -7.602 1.00 25.00 H new ATOM 0 HD2 TYR A 19 3.215 -1.015 -11.238 1.00 25.00 H new ATOM 0 HE1 TYR A 19 3.599 0.719 -6.588 1.00 25.00 H new ATOM 0 HE2 TYR A 19 1.359 0.340 -10.256 1.00 25.00 H new ATOM 0 HH TYR A 19 0.597 1.458 -8.532 1.00 25.00 H new ATOM 289 N CYS A 20 8.241 -1.098 -12.310 1.00 25.00 N ATOM 290 CA CYS A 20 9.254 -1.610 -13.259 1.00 25.00 C ATOM 291 C CYS A 20 10.593 -0.975 -12.903 1.00 25.00 C ATOM 292 O CYS A 20 11.613 -1.264 -13.527 1.00 25.00 O ATOM 293 CB CYS A 20 8.897 -1.220 -14.702 1.00 25.00 C ATOM 294 SG CYS A 20 7.798 -2.385 -15.574 1.00 25.00 S ATOM 0 H CYS A 20 7.831 -0.207 -12.590 1.00 25.00 H new ATOM 0 HA CYS A 20 9.295 -2.697 -13.191 1.00 25.00 H new ATOM 0 HB2 CYS A 20 8.422 -0.239 -14.689 1.00 25.00 H new ATOM 0 HB3 CYS A 20 9.820 -1.120 -15.273 1.00 25.00 H new ATOM 299 N ASN A 21 10.573 -0.052 -11.948 1.00 25.00 N ATOM 300 CA ASN A 21 11.767 0.646 -11.494 1.00 25.00 C ATOM 301 C ASN A 21 12.742 -0.299 -10.786 1.00 25.00 C ATOM 302 O ASN A 21 12.518 -0.813 -9.725 1.00 25.00 O ATOM 303 CB ASN A 21 11.447 1.846 -10.589 1.00 25.00 C ATOM 304 CG ASN A 21 12.712 2.442 -10.043 1.00 25.00 C ATOM 305 OD1 ASN A 21 13.672 2.720 -10.716 1.00 25.00 O ATOM 306 ND2 ASN A 21 12.705 2.685 -8.754 1.00 25.00 N ATOM 307 OXT ASN A 21 13.815 -0.535 -11.465 1.00 25.00 O ATOM 0 H ASN A 21 9.721 0.234 -11.465 1.00 25.00 H new ATOM 0 HA ASN A 21 12.244 1.031 -12.395 1.00 25.00 H new ATOM 0 HB2 ASN A 21 10.897 2.599 -11.154 1.00 25.00 H new ATOM 0 HB3 ASN A 21 10.803 1.529 -9.769 1.00 25.00 H new ATOM 0 HD21 ASN A 21 13.518 3.114 -8.311 1.00 25.00 H new ATOM 0 HD22 ASN A 21 11.887 2.445 -8.194 1.00 25.00 H new ATOM 316 N PHE B 1 -4.989 2.536 -21.169 1.00 25.00 N ATOM 317 CA PHE B 1 -6.315 1.950 -20.918 1.00 25.00 C ATOM 318 C PHE B 1 -6.897 2.278 -19.552 1.00 25.00 C ATOM 319 O PHE B 1 -6.207 2.544 -18.590 1.00 25.00 O ATOM 320 CB PHE B 1 -6.239 0.423 -21.107 1.00 25.00 C ATOM 321 CG PHE B 1 -5.118 -0.273 -20.341 1.00 25.00 C ATOM 322 CD1 PHE B 1 -5.199 -0.445 -18.942 1.00 25.00 C ATOM 323 CD2 PHE B 1 -3.981 -0.700 -21.023 1.00 25.00 C ATOM 324 CE1 PHE B 1 -4.156 -1.066 -18.255 1.00 25.00 C ATOM 325 CE2 PHE B 1 -2.946 -1.303 -20.341 1.00 25.00 C ATOM 326 CZ PHE B 1 -3.008 -1.493 -18.955 1.00 25.00 C ATOM 0 H1 PHE B 1 -4.978 2.981 -22.109 1.00 25.00 H new ATOM 0 H2 PHE B 1 -4.783 3.253 -20.444 1.00 25.00 H new ATOM 0 H3 PHE B 1 -4.267 1.789 -21.132 1.00 25.00 H new ATOM 0 HA PHE B 1 -6.994 2.401 -21.642 1.00 25.00 H new ATOM 0 HB2 PHE B 1 -7.190 -0.012 -20.801 1.00 25.00 H new ATOM 0 HB3 PHE B 1 -6.118 0.210 -22.169 1.00 25.00 H new ATOM 0 HD1 PHE B 1 -6.068 -0.096 -18.404 1.00 25.00 H new ATOM 0 HD2 PHE B 1 -3.910 -0.558 -22.091 1.00 25.00 H new ATOM 0 HE1 PHE B 1 -4.227 -1.220 -17.188 1.00 25.00 H new ATOM 0 HE2 PHE B 1 -2.073 -1.634 -20.884 1.00 25.00 H new ATOM 0 HZ PHE B 1 -2.188 -1.960 -18.429 1.00 25.00 H new ATOM 337 N VAL B 2 -8.226 2.178 -19.477 1.00 25.00 N ATOM 338 CA VAL B 2 -8.974 2.289 -18.240 1.00 25.00 C ATOM 339 C VAL B 2 -9.520 0.882 -17.983 1.00 25.00 C ATOM 340 O VAL B 2 -9.990 0.239 -18.916 1.00 25.00 O ATOM 341 CB VAL B 2 -10.133 3.311 -18.347 1.00 25.00 C ATOM 342 CG1 VAL B 2 -10.952 3.353 -17.046 1.00 25.00 C ATOM 343 CG2 VAL B 2 -9.571 4.706 -18.641 1.00 25.00 C ATOM 0 H VAL B 2 -8.815 2.015 -20.293 1.00 25.00 H new ATOM 0 HA VAL B 2 -8.341 2.650 -17.429 1.00 25.00 H new ATOM 0 HB VAL B 2 -10.788 2.999 -19.160 1.00 25.00 H new ATOM 0 HG11 VAL B 2 -11.759 4.078 -17.148 1.00 25.00 H new ATOM 0 HG12 VAL B 2 -11.373 2.367 -16.849 1.00 25.00 H new ATOM 0 HG13 VAL B 2 -10.305 3.644 -16.218 1.00 25.00 H new ATOM 0 HG21 VAL B 2 -10.391 5.420 -18.715 1.00 25.00 H new ATOM 0 HG22 VAL B 2 -8.901 5.005 -17.835 1.00 25.00 H new ATOM 0 HG23 VAL B 2 -9.021 4.686 -19.582 1.00 25.00 H new ATOM 353 N ASN B 3 -9.335 0.373 -16.777 1.00 25.00 N ATOM 354 CA ASN B 3 -9.688 -1.005 -16.451 1.00 25.00 C ATOM 355 C ASN B 3 -10.449 -0.953 -15.128 1.00 25.00 C ATOM 356 O ASN B 3 -10.998 0.085 -14.771 1.00 25.00 O ATOM 357 CB ASN B 3 -8.388 -1.858 -16.359 1.00 25.00 C ATOM 358 CG ASN B 3 -8.644 -3.335 -16.565 1.00 25.00 C ATOM 359 OD1 ASN B 3 -8.904 -4.072 -15.636 1.00 25.00 O ATOM 360 ND2 ASN B 3 -8.547 -3.775 -17.783 1.00 25.00 N ATOM 0 H ASN B 3 -8.938 0.897 -15.997 1.00 25.00 H new ATOM 0 HA ASN B 3 -10.314 -1.471 -17.211 1.00 25.00 H new ATOM 0 HB2 ASN B 3 -7.676 -1.509 -17.106 1.00 25.00 H new ATOM 0 HB3 ASN B 3 -7.927 -1.706 -15.383 1.00 25.00 H new ATOM 0 HD21 ASN B 3 -8.691 -4.765 -17.980 1.00 25.00 H new ATOM 0 HD22 ASN B 3 -8.327 -3.130 -18.542 1.00 25.00 H new ATOM 367 N GLN B 4 -10.451 -2.033 -14.373 1.00 25.00 N ATOM 368 CA GLN B 4 -11.028 -2.045 -13.037 1.00 25.00 C ATOM 369 C GLN B 4 -9.868 -1.977 -12.047 1.00 25.00 C ATOM 370 O GLN B 4 -8.748 -1.677 -12.421 1.00 25.00 O ATOM 371 CB GLN B 4 -11.858 -3.316 -12.832 1.00 25.00 C ATOM 372 CG GLN B 4 -13.312 -3.024 -12.574 1.00 25.00 C ATOM 373 CD GLN B 4 -13.997 -2.532 -13.832 1.00 25.00 C ATOM 374 OE1 GLN B 4 -14.007 -3.223 -14.835 1.00 25.00 O ATOM 375 NE2 GLN B 4 -14.592 -1.346 -13.773 1.00 25.00 N ATOM 0 H GLN B 4 -10.055 -2.927 -14.664 1.00 25.00 H new ATOM 0 HA GLN B 4 -11.698 -1.198 -12.889 1.00 25.00 H new ATOM 0 HB2 GLN B 4 -11.770 -3.949 -13.715 1.00 25.00 H new ATOM 0 HB3 GLN B 4 -11.450 -3.880 -11.993 1.00 25.00 H new ATOM 0 HG2 GLN B 4 -13.809 -3.924 -12.213 1.00 25.00 H new ATOM 0 HG3 GLN B 4 -13.402 -2.273 -11.789 1.00 25.00 H new ATOM 0 HE21 GLN B 4 -14.558 -0.801 -12.912 1.00 25.00 H new ATOM 0 HE22 GLN B 4 -15.083 -0.980 -14.589 1.00 25.00 H new ATOM 384 N HIS B 5 -10.171 -2.252 -10.786 1.00 25.00 N ATOM 385 CA HIS B 5 -9.157 -2.249 -9.735 1.00 25.00 C ATOM 386 C HIS B 5 -8.176 -3.374 -10.072 1.00 25.00 C ATOM 387 O HIS B 5 -8.593 -4.487 -10.385 1.00 25.00 O ATOM 388 CB HIS B 5 -9.818 -2.482 -8.373 1.00 25.00 C ATOM 389 CG HIS B 5 -10.732 -1.403 -7.945 1.00 25.00 C ATOM 390 ND1 HIS B 5 -10.299 -0.145 -7.535 1.00 25.00 N ATOM 391 CD2 HIS B 5 -12.075 -1.354 -7.810 1.00 25.00 C ATOM 392 CE1 HIS B 5 -11.334 0.580 -7.181 1.00 25.00 C ATOM 393 NE2 HIS B 5 -12.428 -0.113 -7.378 1.00 25.00 N ATOM 0 H HIS B 5 -11.111 -2.481 -10.463 1.00 25.00 H new ATOM 0 HA HIS B 5 -8.636 -1.293 -9.680 1.00 25.00 H new ATOM 0 HB2 HIS B 5 -10.373 -3.419 -8.408 1.00 25.00 H new ATOM 0 HB3 HIS B 5 -9.039 -2.601 -7.620 1.00 25.00 H new ATOM 0 HD1 HIS B 5 -9.328 0.165 -7.513 1.00 25.00 H new ATOM 0 HD2 HIS B 5 -12.757 -2.167 -8.012 1.00 25.00 H new ATOM 0 HE1 HIS B 5 -11.291 1.586 -6.790 1.00 25.00 H new ATOM 402 N LEU B 6 -6.880 -3.080 -10.032 1.00 25.00 N ATOM 403 CA LEU B 6 -5.877 -4.064 -10.411 1.00 25.00 C ATOM 404 C LEU B 6 -4.980 -4.447 -9.224 1.00 25.00 C ATOM 405 O LEU B 6 -4.163 -3.651 -8.760 1.00 25.00 O ATOM 406 CB LEU B 6 -5.023 -3.506 -11.558 1.00 25.00 C ATOM 407 CG LEU B 6 -5.713 -3.452 -12.953 1.00 25.00 C ATOM 408 CD1 LEU B 6 -4.964 -2.490 -13.862 1.00 25.00 C ATOM 409 CD2 LEU B 6 -5.789 -4.829 -13.567 1.00 25.00 C ATOM 0 H LEU B 6 -6.504 -2.177 -9.744 1.00 25.00 H new ATOM 0 HA LEU B 6 -6.392 -4.967 -10.738 1.00 25.00 H new ATOM 0 HB2 LEU B 6 -4.705 -2.498 -11.292 1.00 25.00 H new ATOM 0 HB3 LEU B 6 -4.121 -4.113 -11.643 1.00 25.00 H new ATOM 0 HG LEU B 6 -6.733 -3.090 -12.828 1.00 25.00 H new ATOM 0 HD11 LEU B 6 -5.451 -2.456 -14.836 1.00 25.00 H new ATOM 0 HD12 LEU B 6 -4.968 -1.494 -13.420 1.00 25.00 H new ATOM 0 HD13 LEU B 6 -3.935 -2.829 -13.982 1.00 25.00 H new ATOM 0 HD21 LEU B 6 -6.275 -4.767 -14.541 1.00 25.00 H new ATOM 0 HD22 LEU B 6 -4.782 -5.229 -13.688 1.00 25.00 H new ATOM 0 HD23 LEU B 6 -6.365 -5.487 -12.916 1.00 25.00 H new ATOM 421 N CYS B 7 -5.159 -5.663 -8.733 1.00 25.00 N ATOM 422 CA CYS B 7 -4.382 -6.179 -7.610 1.00 25.00 C ATOM 423 C CYS B 7 -4.129 -7.671 -7.895 1.00 25.00 C ATOM 424 O CYS B 7 -4.681 -8.237 -8.858 1.00 25.00 O ATOM 425 CB CYS B 7 -5.120 -5.972 -6.293 1.00 25.00 C ATOM 426 SG CYS B 7 -4.023 -5.481 -4.940 1.00 25.00 S ATOM 0 H CYS B 7 -5.846 -6.322 -9.099 1.00 25.00 H new ATOM 0 HA CYS B 7 -3.436 -5.647 -7.510 1.00 25.00 H new ATOM 0 HB2 CYS B 7 -5.886 -5.209 -6.428 1.00 25.00 H new ATOM 0 HB3 CYS B 7 -5.633 -6.894 -6.021 1.00 25.00 H new ATOM 444 N SER B 9 -2.357 -11.193 -9.193 1.00 25.00 N ATOM 445 CA SER B 9 -1.869 -11.595 -10.514 1.00 25.00 C ATOM 446 C SER B 9 -2.311 -10.634 -11.618 1.00 25.00 C ATOM 447 O SER B 9 -1.624 -10.474 -12.632 1.00 25.00 O ATOM 448 CB SER B 9 -2.349 -13.007 -10.808 1.00 25.00 C ATOM 449 OG SER B 9 -3.755 -13.065 -10.889 1.00 25.00 O ATOM 0 HA SER B 9 -0.780 -11.565 -10.498 1.00 25.00 H new ATOM 0 HB2 SER B 9 -1.914 -13.353 -11.746 1.00 25.00 H new ATOM 0 HB3 SER B 9 -2.000 -13.682 -10.027 1.00 25.00 H new ATOM 0 HG SER B 9 -4.146 -12.447 -10.237 1.00 25.00 H new ATOM 455 N HIS B 10 -3.445 -9.979 -11.448 1.00 25.00 N ATOM 456 CA HIS B 10 -3.940 -9.034 -12.443 1.00 25.00 C ATOM 457 C HIS B 10 -3.059 -7.788 -12.522 1.00 25.00 C ATOM 458 O HIS B 10 -2.704 -7.354 -13.619 1.00 25.00 O ATOM 459 CB HIS B 10 -5.372 -8.616 -12.102 1.00 25.00 C ATOM 460 CG HIS B 10 -6.247 -9.760 -11.729 1.00 25.00 C ATOM 461 ND1 HIS B 10 -6.667 -10.754 -12.617 1.00 25.00 N ATOM 462 CD2 HIS B 10 -6.799 -10.099 -10.532 1.00 25.00 C ATOM 463 CE1 HIS B 10 -7.450 -11.602 -11.950 1.00 25.00 C ATOM 464 NE2 HIS B 10 -7.518 -11.222 -10.691 1.00 25.00 N ATOM 0 H HIS B 10 -4.045 -10.082 -10.629 1.00 25.00 H new ATOM 0 HA HIS B 10 -3.917 -9.534 -13.411 1.00 25.00 H new ATOM 0 HB2 HIS B 10 -5.348 -7.902 -11.278 1.00 25.00 H new ATOM 0 HB3 HIS B 10 -5.806 -8.100 -12.958 1.00 25.00 H new ATOM 0 HD2 HIS B 10 -6.679 -9.555 -9.607 1.00 25.00 H new ATOM 0 HE1 HIS B 10 -7.948 -12.462 -12.374 1.00 25.00 H new ATOM 0 HE2 HIS B 10 -8.034 -11.703 -9.955 1.00 25.00 H new ATOM 473 N LEU B 11 -2.600 -7.314 -11.373 1.00 25.00 N ATOM 474 CA LEU B 11 -1.638 -6.206 -11.325 1.00 25.00 C ATOM 475 C LEU B 11 -0.319 -6.651 -11.916 1.00 25.00 C ATOM 476 O LEU B 11 0.303 -5.913 -12.643 1.00 25.00 O ATOM 477 CB LEU B 11 -1.453 -5.758 -9.867 1.00 25.00 C ATOM 478 CG LEU B 11 -0.629 -4.517 -9.479 1.00 25.00 C ATOM 479 CD1 LEU B 11 0.883 -4.819 -9.456 1.00 25.00 C ATOM 480 CD2 LEU B 11 -0.939 -3.303 -10.365 1.00 25.00 C ATOM 0 H LEU B 11 -2.874 -7.674 -10.459 1.00 25.00 H new ATOM 0 HA LEU B 11 -2.013 -5.365 -11.908 1.00 25.00 H new ATOM 0 HB2 LEU B 11 -2.452 -5.609 -9.458 1.00 25.00 H new ATOM 0 HB3 LEU B 11 -1.014 -6.602 -9.335 1.00 25.00 H new ATOM 0 HG LEU B 11 -0.932 -4.254 -8.465 1.00 25.00 H new ATOM 0 HD11 LEU B 11 1.430 -3.918 -9.178 1.00 25.00 H new ATOM 0 HD12 LEU B 11 1.086 -5.606 -8.729 1.00 25.00 H new ATOM 0 HD13 LEU B 11 1.204 -5.147 -10.445 1.00 25.00 H new ATOM 0 HD21 LEU B 11 -0.330 -2.456 -10.048 1.00 25.00 H new ATOM 0 HD22 LEU B 11 -0.713 -3.543 -11.404 1.00 25.00 H new ATOM 0 HD23 LEU B 11 -1.994 -3.046 -10.274 1.00 25.00 H new ATOM 492 N VAL B 12 0.076 -7.876 -11.629 1.00 25.00 N ATOM 493 CA VAL B 12 1.344 -8.422 -12.176 1.00 25.00 C ATOM 494 C VAL B 12 1.279 -8.485 -13.716 1.00 25.00 C ATOM 495 O VAL B 12 2.218 -8.135 -14.401 1.00 25.00 O ATOM 496 CB VAL B 12 1.651 -9.850 -11.596 1.00 25.00 C ATOM 497 CG1 VAL B 12 2.994 -10.368 -12.114 1.00 25.00 C ATOM 498 CG2 VAL B 12 1.698 -9.804 -10.047 1.00 25.00 C ATOM 0 H VAL B 12 -0.441 -8.520 -11.030 1.00 25.00 H new ATOM 0 HA VAL B 12 2.150 -7.753 -11.876 1.00 25.00 H new ATOM 0 HB VAL B 12 0.855 -10.520 -11.921 1.00 25.00 H new ATOM 0 HG11 VAL B 12 3.186 -11.358 -11.700 1.00 25.00 H new ATOM 0 HG12 VAL B 12 2.965 -10.429 -13.202 1.00 25.00 H new ATOM 0 HG13 VAL B 12 3.789 -9.687 -11.810 1.00 25.00 H new ATOM 0 HG21 VAL B 12 1.912 -10.800 -9.660 1.00 25.00 H new ATOM 0 HG22 VAL B 12 2.480 -9.115 -9.727 1.00 25.00 H new ATOM 0 HG23 VAL B 12 0.736 -9.464 -9.664 1.00 25.00 H new ATOM 508 N GLU B 13 0.127 -8.881 -14.255 1.00 25.00 N ATOM 509 CA GLU B 13 -0.057 -8.870 -15.710 1.00 25.00 C ATOM 510 C GLU B 13 0.067 -7.444 -16.271 1.00 25.00 C ATOM 511 O GLU B 13 0.735 -7.216 -17.266 1.00 25.00 O ATOM 512 CB GLU B 13 -1.421 -9.455 -16.092 1.00 25.00 C ATOM 513 CG GLU B 13 -1.615 -9.627 -17.626 1.00 25.00 C ATOM 514 CD GLU B 13 -2.986 -10.104 -18.001 1.00 25.00 C ATOM 515 OE1 GLU B 13 -3.667 -10.803 -17.303 1.00 25.00 O ATOM 516 OE2 GLU B 13 -3.393 -9.673 -19.141 1.00 25.00 O ATOM 0 H GLU B 13 -0.679 -9.207 -13.722 1.00 25.00 H new ATOM 0 HA GLU B 13 0.729 -9.488 -16.144 1.00 25.00 H new ATOM 0 HB2 GLU B 13 -1.540 -10.424 -15.608 1.00 25.00 H new ATOM 0 HB3 GLU B 13 -2.207 -8.806 -15.705 1.00 25.00 H new ATOM 0 HG2 GLU B 13 -1.422 -8.674 -18.119 1.00 25.00 H new ATOM 0 HG3 GLU B 13 -0.876 -10.335 -18.001 1.00 25.00 H new ATOM 524 N ALA B 14 -0.543 -6.480 -15.594 1.00 25.00 N ATOM 525 CA ALA B 14 -0.471 -5.092 -16.025 1.00 25.00 C ATOM 526 C ALA B 14 0.951 -4.557 -15.926 1.00 25.00 C ATOM 527 O ALA B 14 1.371 -3.760 -16.756 1.00 25.00 O ATOM 528 CB ALA B 14 -1.418 -4.225 -15.183 1.00 25.00 C ATOM 0 H ALA B 14 -1.091 -6.634 -14.748 1.00 25.00 H new ATOM 0 HA ALA B 14 -0.779 -5.049 -17.070 1.00 25.00 H new ATOM 0 HB1 ALA B 14 -1.355 -3.189 -15.515 1.00 25.00 H new ATOM 0 HB2 ALA B 14 -2.441 -4.582 -15.302 1.00 25.00 H new ATOM 0 HB3 ALA B 14 -1.132 -4.287 -14.133 1.00 25.00 H new ATOM 534 N LEU B 15 1.686 -5.039 -14.932 1.00 25.00 N ATOM 535 CA LEU B 15 3.119 -4.729 -14.778 1.00 25.00 C ATOM 536 C LEU B 15 3.920 -5.277 -15.960 1.00 25.00 C ATOM 537 O LEU B 15 4.778 -4.609 -16.539 1.00 25.00 O ATOM 538 CB LEU B 15 3.655 -5.381 -13.487 1.00 25.00 C ATOM 539 CG LEU B 15 4.554 -4.575 -12.549 1.00 25.00 C ATOM 540 CD1 LEU B 15 4.887 -5.319 -11.247 1.00 25.00 C ATOM 541 CD2 LEU B 15 5.860 -4.159 -13.212 1.00 25.00 C ATOM 0 H LEU B 15 1.316 -5.654 -14.208 1.00 25.00 H new ATOM 0 HA LEU B 15 3.229 -3.645 -14.734 1.00 25.00 H new ATOM 0 HB2 LEU B 15 2.793 -5.712 -12.907 1.00 25.00 H new ATOM 0 HB3 LEU B 15 4.206 -6.275 -13.778 1.00 25.00 H new ATOM 0 HG LEU B 15 3.969 -3.688 -12.307 1.00 25.00 H new ATOM 0 HD11 LEU B 15 5.528 -4.694 -10.625 1.00 25.00 H new ATOM 0 HD12 LEU B 15 3.965 -5.542 -10.710 1.00 25.00 H new ATOM 0 HD13 LEU B 15 5.405 -6.249 -11.482 1.00 25.00 H new ATOM 0 HD21 LEU B 15 6.462 -3.589 -12.504 1.00 25.00 H new ATOM 0 HD22 LEU B 15 6.409 -5.048 -13.523 1.00 25.00 H new ATOM 0 HD23 LEU B 15 5.645 -3.542 -14.084 1.00 25.00 H new ATOM 553 N TYR B 16 3.617 -6.506 -16.340 1.00 25.00 N ATOM 554 CA TYR B 16 4.260 -7.120 -17.502 1.00 25.00 C ATOM 555 C TYR B 16 3.928 -6.353 -18.776 1.00 25.00 C ATOM 556 O TYR B 16 4.803 -6.104 -19.602 1.00 25.00 O ATOM 557 CB TYR B 16 3.808 -8.586 -17.618 1.00 25.00 C ATOM 558 CG TYR B 16 4.356 -9.285 -18.831 1.00 25.00 C ATOM 559 CD1 TYR B 16 5.686 -9.767 -18.851 1.00 25.00 C ATOM 560 CD2 TYR B 16 3.562 -9.474 -19.969 1.00 25.00 C ATOM 561 CE1 TYR B 16 6.195 -10.455 -19.981 1.00 25.00 C ATOM 562 CE2 TYR B 16 4.083 -10.154 -21.117 1.00 25.00 C ATOM 563 CZ TYR B 16 5.391 -10.646 -21.101 1.00 25.00 C ATOM 564 OH TYR B 16 5.855 -11.319 -22.198 1.00 25.00 O ATOM 0 H TYR B 16 2.935 -7.100 -15.868 1.00 25.00 H new ATOM 0 HA TYR B 16 5.341 -7.086 -17.369 1.00 25.00 H new ATOM 0 HB2 TYR B 16 4.120 -9.127 -16.724 1.00 25.00 H new ATOM 0 HB3 TYR B 16 2.719 -8.622 -17.648 1.00 25.00 H new ATOM 0 HD1 TYR B 16 6.323 -9.608 -17.993 1.00 25.00 H new ATOM 0 HD2 TYR B 16 2.548 -9.104 -19.981 1.00 25.00 H new ATOM 0 HE1 TYR B 16 7.207 -10.831 -19.973 1.00 25.00 H new ATOM 0 HE2 TYR B 16 3.466 -10.286 -21.994 1.00 25.00 H new ATOM 0 HH TYR B 16 6.743 -10.981 -22.437 1.00 25.00 H new ATOM 574 N LEU B 17 2.687 -5.932 -18.925 1.00 25.00 N ATOM 575 CA LEU B 17 2.283 -5.159 -20.081 1.00 25.00 C ATOM 576 C LEU B 17 2.989 -3.809 -20.148 1.00 25.00 C ATOM 577 O LEU B 17 3.402 -3.396 -21.214 1.00 25.00 O ATOM 578 CB LEU B 17 0.784 -4.945 -20.087 1.00 25.00 C ATOM 579 CG LEU B 17 -0.053 -6.177 -20.428 1.00 25.00 C ATOM 580 CD1 LEU B 17 -1.494 -5.939 -20.043 1.00 25.00 C ATOM 581 CD2 LEU B 17 0.017 -6.502 -21.919 1.00 25.00 C ATOM 0 H LEU B 17 1.939 -6.114 -18.256 1.00 25.00 H new ATOM 0 HA LEU B 17 2.573 -5.736 -20.959 1.00 25.00 H new ATOM 0 HB2 LEU B 17 0.482 -4.582 -19.105 1.00 25.00 H new ATOM 0 HB3 LEU B 17 0.549 -4.158 -20.803 1.00 25.00 H new ATOM 0 HG LEU B 17 0.352 -7.021 -19.869 1.00 25.00 H new ATOM 0 HD11 LEU B 17 -2.086 -6.820 -20.288 1.00 25.00 H new ATOM 0 HD12 LEU B 17 -1.557 -5.746 -18.972 1.00 25.00 H new ATOM 0 HD13 LEU B 17 -1.880 -5.079 -20.590 1.00 25.00 H new ATOM 0 HD21 LEU B 17 -0.589 -7.384 -22.128 1.00 25.00 H new ATOM 0 HD22 LEU B 17 -0.361 -5.657 -22.494 1.00 25.00 H new ATOM 0 HD23 LEU B 17 1.052 -6.698 -22.200 1.00 25.00 H new ATOM 593 N VAL B 18 3.146 -3.101 -19.024 1.00 25.00 N ATOM 594 CA VAL B 18 3.797 -1.785 -19.080 1.00 25.00 C ATOM 595 C VAL B 18 5.307 -1.920 -19.314 1.00 25.00 C ATOM 596 O VAL B 18 5.930 -1.024 -19.895 1.00 25.00 O ATOM 597 CB VAL B 18 3.519 -0.915 -17.781 1.00 25.00 C ATOM 598 CG1 VAL B 18 4.343 -1.355 -16.578 1.00 25.00 C ATOM 599 CG2 VAL B 18 3.778 0.547 -18.072 1.00 25.00 C ATOM 0 H VAL B 18 2.845 -3.401 -18.097 1.00 25.00 H new ATOM 0 HA VAL B 18 3.356 -1.260 -19.927 1.00 25.00 H new ATOM 0 HB VAL B 18 2.472 -1.068 -17.521 1.00 25.00 H new ATOM 0 HG11 VAL B 18 4.107 -0.721 -15.723 1.00 25.00 H new ATOM 0 HG12 VAL B 18 4.109 -2.392 -16.336 1.00 25.00 H new ATOM 0 HG13 VAL B 18 5.404 -1.268 -16.812 1.00 25.00 H new ATOM 0 HG21 VAL B 18 3.585 1.136 -17.176 1.00 25.00 H new ATOM 0 HG22 VAL B 18 4.816 0.679 -18.376 1.00 25.00 H new ATOM 0 HG23 VAL B 18 3.120 0.880 -18.874 1.00 25.00 H new ATOM 609 N CYS B 19 5.895 -3.022 -18.859 1.00 25.00 N ATOM 610 CA CYS B 19 7.352 -3.204 -19.027 1.00 25.00 C ATOM 611 C CYS B 19 7.634 -3.685 -20.450 1.00 25.00 C ATOM 612 O CYS B 19 8.641 -3.313 -21.062 1.00 25.00 O ATOM 613 CB CYS B 19 7.906 -4.218 -18.009 1.00 25.00 C ATOM 614 SG CYS B 19 9.026 -3.438 -16.808 1.00 25.00 S ATOM 0 H CYS B 19 5.413 -3.786 -18.385 1.00 25.00 H new ATOM 0 HA CYS B 19 7.848 -2.249 -18.851 1.00 25.00 H new ATOM 0 HB2 CYS B 19 7.078 -4.689 -17.479 1.00 25.00 H new ATOM 0 HB3 CYS B 19 8.437 -5.009 -18.538 1.00 25.00 H new ATOM 619 N GLY B 20 6.735 -4.496 -20.990 1.00 25.00 N ATOM 620 CA GLY B 20 6.871 -5.009 -22.342 1.00 25.00 C ATOM 621 C GLY B 20 7.014 -6.513 -22.348 1.00 25.00 C ATOM 622 O GLY B 20 7.160 -7.156 -21.308 1.00 25.00 O ATOM 0 H GLY B 20 5.896 -4.814 -20.505 1.00 25.00 H new ATOM 0 HA2 GLY B 20 6.000 -4.722 -22.931 1.00 25.00 H new ATOM 0 HA3 GLY B 20 7.741 -4.557 -22.819 1.00 25.00 H new ATOM 626 N GLU B 21 7.032 -7.064 -23.547 1.00 25.00 N ATOM 627 CA GLU B 21 7.093 -8.518 -23.759 1.00 25.00 C ATOM 628 C GLU B 21 8.384 -9.159 -23.207 1.00 25.00 C ATOM 629 O GLU B 21 8.414 -10.339 -22.953 1.00 25.00 O ATOM 630 CB GLU B 21 6.931 -8.815 -25.251 1.00 25.00 C ATOM 631 CG GLU B 21 5.587 -8.294 -25.802 1.00 25.00 C ATOM 632 CD GLU B 21 5.457 -8.423 -27.289 1.00 25.00 C ATOM 633 OE1 GLU B 21 6.119 -7.810 -28.067 1.00 25.00 O ATOM 634 OE2 GLU B 21 4.538 -9.220 -27.656 1.00 25.00 O ATOM 0 H GLU B 21 7.005 -6.523 -24.411 1.00 25.00 H new ATOM 0 HA GLU B 21 6.275 -8.968 -23.197 1.00 25.00 H new ATOM 0 HB2 GLU B 21 7.751 -8.356 -25.803 1.00 25.00 H new ATOM 0 HB3 GLU B 21 6.998 -9.890 -25.416 1.00 25.00 H new ATOM 0 HG2 GLU B 21 4.773 -8.840 -25.326 1.00 25.00 H new ATOM 0 HG3 GLU B 21 5.472 -7.246 -25.525 1.00 25.00 H new ATOM 642 N ARG B 22 9.423 -8.372 -22.956 1.00 25.00 N ATOM 643 CA ARG B 22 10.656 -8.908 -22.383 1.00 25.00 C ATOM 644 C ARG B 22 10.551 -9.111 -20.871 1.00 25.00 C ATOM 645 O ARG B 22 11.431 -9.716 -20.236 1.00 25.00 O ATOM 646 CB ARG B 22 11.865 -8.007 -22.734 1.00 25.00 C ATOM 647 CG ARG B 22 12.048 -6.704 -21.898 1.00 25.00 C ATOM 648 CD ARG B 22 10.927 -5.664 -22.073 1.00 25.00 C ATOM 649 NE ARG B 22 11.410 -4.294 -21.923 1.00 25.00 N ATOM 650 CZ ARG B 22 11.633 -3.676 -20.774 1.00 25.00 C ATOM 651 NH1 ARG B 22 11.459 -4.229 -19.603 1.00 25.00 N ATOM 652 NH2 ARG B 22 12.057 -2.459 -20.828 1.00 25.00 N ATOM 0 H ARG B 22 9.439 -7.368 -23.138 1.00 25.00 H new ATOM 0 HA ARG B 22 10.814 -9.890 -22.828 1.00 25.00 H new ATOM 0 HB2 ARG B 22 12.772 -8.604 -22.633 1.00 25.00 H new ATOM 0 HB3 ARG B 22 11.784 -7.726 -23.784 1.00 25.00 H new ATOM 0 HG2 ARG B 22 12.115 -6.972 -20.844 1.00 25.00 H new ATOM 0 HG3 ARG B 22 12.998 -6.244 -22.171 1.00 25.00 H new ATOM 0 HD2 ARG B 22 10.477 -5.782 -23.059 1.00 25.00 H new ATOM 0 HD3 ARG B 22 10.143 -5.852 -21.340 1.00 25.00 H new ATOM 0 HE ARG B 22 11.591 -3.768 -22.778 1.00 25.00 H new ATOM 0 HH11 ARG B 22 11.133 -5.193 -19.538 1.00 25.00 H new ATOM 0 HH12 ARG B 22 11.650 -3.697 -18.754 1.00 25.00 H new ATOM 0 HH21 ARG B 22 12.207 -2.011 -21.732 1.00 25.00 H new ATOM 0 HH22 ARG B 22 12.242 -1.945 -19.967 1.00 25.00 H new ATOM 666 N GLY B 23 9.478 -8.598 -20.273 1.00 25.00 N ATOM 667 CA GLY B 23 9.246 -8.729 -18.831 1.00 25.00 C ATOM 668 C GLY B 23 9.936 -7.625 -18.057 1.00 25.00 C ATOM 669 O GLY B 23 10.585 -6.778 -18.674 1.00 25.00 O ATOM 0 H GLY B 23 8.749 -8.083 -20.767 1.00 25.00 H new ATOM 0 HA2 GLY B 23 8.175 -8.702 -18.629 1.00 25.00 H new ATOM 0 HA3 GLY B 23 9.610 -9.698 -18.489 1.00 25.00 H new ATOM 673 N PHE B 24 9.827 -7.638 -16.735 1.00 25.00 N ATOM 674 CA PHE B 24 10.485 -6.654 -15.896 1.00 25.00 C ATOM 675 C PHE B 24 11.788 -7.218 -15.376 1.00 25.00 C ATOM 676 O PHE B 24 12.789 -6.543 -15.282 1.00 25.00 O ATOM 677 CB PHE B 24 9.584 -6.275 -14.709 1.00 25.00 C ATOM 678 CG PHE B 24 8.552 -7.313 -14.375 1.00 25.00 C ATOM 679 CD1 PHE B 24 8.893 -8.358 -13.484 1.00 25.00 C ATOM 680 CD2 PHE B 24 7.247 -7.247 -14.908 1.00 25.00 C ATOM 681 CE1 PHE B 24 7.921 -9.317 -13.101 1.00 25.00 C ATOM 682 CE2 PHE B 24 6.274 -8.210 -14.535 1.00 25.00 C ATOM 683 CZ PHE B 24 6.628 -9.250 -13.622 1.00 25.00 C ATOM 0 H PHE B 24 9.282 -8.329 -16.219 1.00 25.00 H new ATOM 0 HA PHE B 24 10.682 -5.763 -16.492 1.00 25.00 H new ATOM 0 HB2 PHE B 24 10.208 -6.101 -13.832 1.00 25.00 H new ATOM 0 HB3 PHE B 24 9.080 -5.335 -14.933 1.00 25.00 H new ATOM 0 HD1 PHE B 24 9.898 -8.426 -13.094 1.00 25.00 H new ATOM 0 HD2 PHE B 24 6.988 -6.461 -15.602 1.00 25.00 H new ATOM 0 HE1 PHE B 24 8.182 -10.101 -12.405 1.00 25.00 H new ATOM 0 HE2 PHE B 24 5.274 -8.157 -14.938 1.00 25.00 H new ATOM 0 HZ PHE B 24 5.893 -9.987 -13.334 1.00 25.00 H new