USER MOD reduce.3.24.130724 H: found=0, std=0, add=286, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 287 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 5 GLN : amide:sc= -0.553 X(o=-0.55,f=-0.14) USER MOD Single : A 8 THR OG1 : rot 70:sc= -0.665! USER MOD Single : A 9 SER OG : rot -71:sc= 0.356 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= -0.0619 X(o=-0.062,f=-0.17) USER MOD Single : A 18 ASN : amide:sc= -2.89! C(o=-2.9!,f=-5.7!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.0433 X(o=-0.043,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -1.38 K(o=-1.4,f=0.081) USER MOD Single : B 9 SER OG : rot -93:sc= -0.39! USER MOD Single : B 26 TYR OH : rot 111:sc= 0.627 USER MOD ----------------------------------------------------------------- ATOM 29 N GLY A 3 -0.907 5.662 3.377 1.00 0.00 N ATOM 30 CA GLY A 3 -0.097 6.558 2.506 1.00 0.00 C ATOM 31 C GLY A 3 1.154 5.795 2.081 1.00 0.00 C ATOM 32 O GLY A 3 1.091 4.902 1.269 1.00 0.00 O ATOM 0 HA2 GLY A 3 -0.673 6.863 1.632 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.175 7.467 3.042 1.00 0.00 H new ATOM 36 N GLU A 4 2.285 6.125 2.638 1.00 0.00 N ATOM 37 CA GLU A 4 3.531 5.399 2.280 1.00 0.00 C ATOM 38 C GLU A 4 4.511 5.502 3.459 1.00 0.00 C ATOM 39 O GLU A 4 5.703 5.316 3.313 1.00 0.00 O ATOM 40 CB GLU A 4 4.114 6.001 0.989 1.00 0.00 C ATOM 41 CG GLU A 4 5.333 6.854 1.305 1.00 0.00 C ATOM 42 CD GLU A 4 5.566 7.871 0.186 1.00 0.00 C ATOM 43 OE1 GLU A 4 4.753 7.921 -0.722 1.00 0.00 O ATOM 44 OE2 GLU A 4 6.555 8.582 0.256 1.00 0.00 O ATOM 0 H GLU A 4 2.399 6.868 3.327 1.00 0.00 H new ATOM 0 HA GLU A 4 3.333 4.344 2.091 1.00 0.00 H new ATOM 0 HB2 GLU A 4 4.390 5.203 0.300 1.00 0.00 H new ATOM 0 HB3 GLU A 4 3.358 6.607 0.489 1.00 0.00 H new ATOM 0 HG2 GLU A 4 5.189 7.372 2.253 1.00 0.00 H new ATOM 0 HG3 GLU A 4 6.212 6.219 1.419 1.00 0.00 H new ATOM 51 N GLN A 5 4.007 5.801 4.628 1.00 0.00 N ATOM 52 CA GLN A 5 4.889 5.925 5.821 1.00 0.00 C ATOM 53 C GLN A 5 5.778 4.689 5.935 1.00 0.00 C ATOM 54 O GLN A 5 6.967 4.793 6.147 1.00 0.00 O ATOM 55 CB GLN A 5 4.028 6.047 7.081 1.00 0.00 C ATOM 56 CG GLN A 5 4.025 7.500 7.562 1.00 0.00 C ATOM 57 CD GLN A 5 2.581 7.993 7.687 1.00 0.00 C ATOM 58 OE1 GLN A 5 2.236 8.666 8.638 1.00 0.00 O ATOM 59 NE2 GLN A 5 1.716 7.683 6.760 1.00 0.00 N ATOM 0 H GLN A 5 3.016 5.965 4.806 1.00 0.00 H new ATOM 0 HA GLN A 5 5.514 6.812 5.716 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.009 5.721 6.871 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.416 5.395 7.864 1.00 0.00 H new ATOM 0 HG2 GLN A 5 4.531 7.577 8.524 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.575 8.128 6.861 1.00 0.00 H new ATOM 0 HE21 GLN A 5 2.005 7.118 5.961 1.00 0.00 H new ATOM 0 HE22 GLN A 5 0.751 8.006 6.834 1.00 0.00 H new ATOM 68 N CYS A 6 5.206 3.520 5.799 1.00 0.00 N ATOM 69 CA CYS A 6 6.014 2.268 5.902 1.00 0.00 C ATOM 70 C CYS A 6 7.248 2.376 5.000 1.00 0.00 C ATOM 71 O CYS A 6 7.227 1.969 3.860 1.00 0.00 O ATOM 72 CB CYS A 6 5.161 1.079 5.459 1.00 0.00 C ATOM 73 SG CYS A 6 5.873 -0.436 6.140 1.00 0.00 S ATOM 0 H CYS A 6 4.212 3.379 5.621 1.00 0.00 H new ATOM 0 HA CYS A 6 6.334 2.125 6.934 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.134 1.202 5.804 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.127 1.024 4.371 1.00 0.00 H new ATOM 78 N CYS A 7 8.322 2.926 5.496 1.00 0.00 N ATOM 79 CA CYS A 7 9.542 3.066 4.651 1.00 0.00 C ATOM 80 C CYS A 7 10.642 2.140 5.166 1.00 0.00 C ATOM 81 O CYS A 7 10.620 1.699 6.298 1.00 0.00 O ATOM 82 CB CYS A 7 10.029 4.515 4.707 1.00 0.00 C ATOM 83 SG CYS A 7 11.501 4.704 3.671 1.00 0.00 S ATOM 0 H CYS A 7 8.408 3.284 6.447 1.00 0.00 H new ATOM 0 HA CYS A 7 9.301 2.796 3.623 1.00 0.00 H new ATOM 0 HB2 CYS A 7 9.242 5.187 4.364 1.00 0.00 H new ATOM 0 HB3 CYS A 7 10.259 4.792 5.736 1.00 0.00 H new ATOM 88 N THR A 8 11.609 1.844 4.341 1.00 0.00 N ATOM 89 CA THR A 8 12.717 0.950 4.778 1.00 0.00 C ATOM 90 C THR A 8 12.138 -0.361 5.305 1.00 0.00 C ATOM 91 O THR A 8 12.640 -0.932 6.254 1.00 0.00 O ATOM 92 CB THR A 8 13.520 1.633 5.889 1.00 0.00 C ATOM 93 OG1 THR A 8 12.854 2.821 6.291 1.00 0.00 O ATOM 94 CG2 THR A 8 14.916 1.978 5.373 1.00 0.00 C ATOM 0 H THR A 8 11.679 2.184 3.382 1.00 0.00 H new ATOM 0 HA THR A 8 13.370 0.745 3.930 1.00 0.00 H new ATOM 0 HB THR A 8 13.607 0.959 6.741 1.00 0.00 H new ATOM 0 HG1 THR A 8 12.027 2.589 6.763 1.00 0.00 H new ATOM 0 HG21 THR A 8 15.487 2.464 6.164 1.00 0.00 H new ATOM 0 HG22 THR A 8 15.426 1.065 5.066 1.00 0.00 H new ATOM 0 HG23 THR A 8 14.832 2.651 4.520 1.00 0.00 H new ATOM 102 N SER A 9 11.090 -0.850 4.702 1.00 0.00 N ATOM 103 CA SER A 9 10.497 -2.128 5.181 1.00 0.00 C ATOM 104 C SER A 9 9.419 -2.592 4.204 1.00 0.00 C ATOM 105 O SER A 9 9.251 -2.037 3.138 1.00 0.00 O ATOM 106 CB SER A 9 9.876 -1.916 6.562 1.00 0.00 C ATOM 107 OG SER A 9 9.475 -0.558 6.694 1.00 0.00 O ATOM 0 H SER A 9 10.622 -0.422 3.903 1.00 0.00 H new ATOM 0 HA SER A 9 11.277 -2.886 5.245 1.00 0.00 H new ATOM 0 HB2 SER A 9 9.018 -2.575 6.692 1.00 0.00 H new ATOM 0 HB3 SER A 9 10.595 -2.172 7.340 1.00 0.00 H new ATOM 0 HG SER A 9 10.269 0.012 6.769 1.00 0.00 H new ATOM 113 N ILE A 10 8.690 -3.608 4.563 1.00 0.00 N ATOM 114 CA ILE A 10 7.620 -4.117 3.663 1.00 0.00 C ATOM 115 C ILE A 10 6.392 -4.464 4.501 1.00 0.00 C ATOM 116 O ILE A 10 6.077 -5.618 4.715 1.00 0.00 O ATOM 117 CB ILE A 10 8.127 -5.361 2.935 1.00 0.00 C ATOM 118 CG1 ILE A 10 9.604 -5.158 2.579 1.00 0.00 C ATOM 119 CG2 ILE A 10 7.310 -5.576 1.658 1.00 0.00 C ATOM 120 CD1 ILE A 10 10.038 -6.190 1.535 1.00 0.00 C ATOM 0 H ILE A 10 8.789 -4.111 5.445 1.00 0.00 H new ATOM 0 HA ILE A 10 7.352 -3.358 2.928 1.00 0.00 H new ATOM 0 HB ILE A 10 8.020 -6.236 3.576 1.00 0.00 H new ATOM 0 HG12 ILE A 10 9.758 -4.151 2.192 1.00 0.00 H new ATOM 0 HG13 ILE A 10 10.219 -5.253 3.474 1.00 0.00 H new ATOM 0 HG21 ILE A 10 7.672 -6.464 1.139 1.00 0.00 H new ATOM 0 HG22 ILE A 10 6.260 -5.710 1.916 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.416 -4.707 1.008 1.00 0.00 H new ATOM 0 HD11 ILE A 10 11.089 -6.038 1.288 1.00 0.00 H new ATOM 0 HD12 ILE A 10 9.901 -7.194 1.937 1.00 0.00 H new ATOM 0 HD13 ILE A 10 9.434 -6.074 0.635 1.00 0.00 H new ATOM 132 N CYS A 11 5.704 -3.466 4.984 1.00 0.00 N ATOM 133 CA CYS A 11 4.496 -3.715 5.819 1.00 0.00 C ATOM 134 C CYS A 11 3.681 -4.858 5.216 1.00 0.00 C ATOM 135 O CYS A 11 3.171 -4.758 4.118 1.00 0.00 O ATOM 136 CB CYS A 11 3.647 -2.442 5.873 1.00 0.00 C ATOM 137 SG CYS A 11 4.335 -1.316 7.106 1.00 0.00 S ATOM 0 H CYS A 11 5.929 -2.482 4.835 1.00 0.00 H new ATOM 0 HA CYS A 11 4.800 -3.990 6.829 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.629 -1.961 4.895 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.616 -2.689 6.125 1.00 0.00 H new ATOM 142 N SER A 12 3.559 -5.945 5.929 1.00 0.00 N ATOM 143 CA SER A 12 2.779 -7.100 5.405 1.00 0.00 C ATOM 144 C SER A 12 1.487 -6.595 4.760 1.00 0.00 C ATOM 145 O SER A 12 1.107 -5.453 4.922 1.00 0.00 O ATOM 146 CB SER A 12 2.437 -8.047 6.557 1.00 0.00 C ATOM 147 OG SER A 12 1.864 -7.301 7.624 1.00 0.00 O ATOM 0 H SER A 12 3.967 -6.082 6.854 1.00 0.00 H new ATOM 0 HA SER A 12 3.372 -7.631 4.660 1.00 0.00 H new ATOM 0 HB2 SER A 12 1.740 -8.813 6.218 1.00 0.00 H new ATOM 0 HB3 SER A 12 3.335 -8.562 6.899 1.00 0.00 H new ATOM 0 HG SER A 12 1.642 -7.905 8.363 1.00 0.00 H new ATOM 153 N LEU A 13 0.813 -7.436 4.028 1.00 0.00 N ATOM 154 CA LEU A 13 -0.452 -7.006 3.369 1.00 0.00 C ATOM 155 C LEU A 13 -1.640 -7.351 4.266 1.00 0.00 C ATOM 156 O LEU A 13 -2.528 -6.548 4.473 1.00 0.00 O ATOM 157 CB LEU A 13 -0.596 -7.735 2.033 1.00 0.00 C ATOM 158 CG LEU A 13 0.353 -7.118 1.006 1.00 0.00 C ATOM 159 CD1 LEU A 13 0.152 -5.602 0.961 1.00 0.00 C ATOM 160 CD2 LEU A 13 1.797 -7.425 1.405 1.00 0.00 C ATOM 0 H LEU A 13 1.083 -8.404 3.857 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.428 -5.929 3.200 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.372 -8.794 2.159 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.625 -7.667 1.679 1.00 0.00 H new ATOM 0 HG LEU A 13 0.144 -7.539 0.022 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.831 -5.167 0.228 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.877 -5.380 0.680 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.359 -5.178 1.944 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.477 -6.987 0.675 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.000 -7.003 2.389 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.944 -8.505 1.436 1.00 0.00 H new ATOM 172 N TYR A 14 -1.662 -8.545 4.794 1.00 0.00 N ATOM 173 CA TYR A 14 -2.791 -8.958 5.679 1.00 0.00 C ATOM 174 C TYR A 14 -3.184 -7.799 6.596 1.00 0.00 C ATOM 175 O TYR A 14 -4.346 -7.582 6.873 1.00 0.00 O ATOM 176 CB TYR A 14 -2.360 -10.151 6.530 1.00 0.00 C ATOM 177 CG TYR A 14 -2.656 -11.428 5.787 1.00 0.00 C ATOM 178 CD1 TYR A 14 -2.113 -11.640 4.517 1.00 0.00 C ATOM 179 CD2 TYR A 14 -3.476 -12.400 6.370 1.00 0.00 C ATOM 180 CE1 TYR A 14 -2.389 -12.823 3.827 1.00 0.00 C ATOM 181 CE2 TYR A 14 -3.753 -13.585 5.681 1.00 0.00 C ATOM 182 CZ TYR A 14 -3.209 -13.798 4.408 1.00 0.00 C ATOM 183 OH TYR A 14 -3.483 -14.965 3.726 1.00 0.00 O ATOM 0 H TYR A 14 -0.944 -9.255 4.650 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.646 -9.235 5.062 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.295 -10.086 6.754 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -2.888 -10.141 7.484 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -1.480 -10.889 4.069 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -3.895 -12.235 7.352 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.970 -12.986 2.845 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -4.386 -14.336 6.130 1.00 0.00 H new ATOM 0 HH TYR A 14 -4.066 -15.533 4.271 1.00 0.00 H new ATOM 193 N GLN A 15 -2.226 -7.050 7.067 1.00 0.00 N ATOM 194 CA GLN A 15 -2.543 -5.910 7.960 1.00 0.00 C ATOM 195 C GLN A 15 -3.255 -4.818 7.158 1.00 0.00 C ATOM 196 O GLN A 15 -4.255 -4.272 7.581 1.00 0.00 O ATOM 197 CB GLN A 15 -1.238 -5.361 8.529 1.00 0.00 C ATOM 198 CG GLN A 15 -0.996 -5.954 9.915 1.00 0.00 C ATOM 199 CD GLN A 15 -1.852 -5.215 10.945 1.00 0.00 C ATOM 200 OE1 GLN A 15 -2.924 -5.666 11.298 1.00 0.00 O ATOM 201 NE2 GLN A 15 -1.421 -4.089 11.446 1.00 0.00 N ATOM 0 H GLN A 15 -1.234 -7.182 6.869 1.00 0.00 H new ATOM 0 HA GLN A 15 -3.193 -6.238 8.771 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.408 -5.608 7.867 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -1.285 -4.274 8.590 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -1.243 -7.016 9.916 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.059 -5.872 10.178 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -0.521 -3.710 11.150 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -1.984 -3.588 12.133 1.00 0.00 H new ATOM 210 N LEU A 16 -2.743 -4.494 6.002 1.00 0.00 N ATOM 211 CA LEU A 16 -3.380 -3.438 5.166 1.00 0.00 C ATOM 212 C LEU A 16 -4.763 -3.909 4.695 1.00 0.00 C ATOM 213 O LEU A 16 -5.566 -3.126 4.229 1.00 0.00 O ATOM 214 CB LEU A 16 -2.495 -3.162 3.944 1.00 0.00 C ATOM 215 CG LEU A 16 -1.577 -1.967 4.215 1.00 0.00 C ATOM 216 CD1 LEU A 16 -1.012 -2.052 5.635 1.00 0.00 C ATOM 217 CD2 LEU A 16 -0.421 -1.982 3.211 1.00 0.00 C ATOM 0 H LEU A 16 -1.907 -4.918 5.599 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.493 -2.529 5.756 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.897 -4.044 3.712 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.118 -2.961 3.073 1.00 0.00 H new ATOM 0 HG LEU A 16 -2.149 -1.045 4.111 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.360 -1.198 5.819 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.831 -2.044 6.354 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.441 -2.974 5.745 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.236 -1.133 3.400 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.143 -2.908 3.320 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.818 -1.916 2.198 1.00 0.00 H new ATOM 229 N GLU A 17 -5.044 -5.179 4.806 1.00 0.00 N ATOM 230 CA GLU A 17 -6.373 -5.693 4.355 1.00 0.00 C ATOM 231 C GLU A 17 -7.494 -5.050 5.175 1.00 0.00 C ATOM 232 O GLU A 17 -8.617 -4.935 4.725 1.00 0.00 O ATOM 233 CB GLU A 17 -6.426 -7.208 4.542 1.00 0.00 C ATOM 234 CG GLU A 17 -5.849 -7.900 3.307 1.00 0.00 C ATOM 235 CD GLU A 17 -6.369 -9.337 3.237 1.00 0.00 C ATOM 236 OE1 GLU A 17 -5.878 -10.162 3.990 1.00 0.00 O ATOM 237 OE2 GLU A 17 -7.251 -9.589 2.431 1.00 0.00 O ATOM 0 H GLU A 17 -4.413 -5.883 5.189 1.00 0.00 H new ATOM 0 HA GLU A 17 -6.507 -5.443 3.302 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.861 -7.495 5.429 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -7.455 -7.529 4.703 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -6.132 -7.355 2.406 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.760 -7.898 3.352 1.00 0.00 H new ATOM 244 N ASN A 18 -7.205 -4.639 6.377 1.00 0.00 N ATOM 245 CA ASN A 18 -8.258 -4.016 7.229 1.00 0.00 C ATOM 246 C ASN A 18 -8.727 -2.700 6.607 1.00 0.00 C ATOM 247 O ASN A 18 -9.809 -2.223 6.885 1.00 0.00 O ATOM 248 CB ASN A 18 -7.679 -3.736 8.617 1.00 0.00 C ATOM 249 CG ASN A 18 -8.677 -2.913 9.434 1.00 0.00 C ATOM 250 OD1 ASN A 18 -9.044 -1.821 9.049 1.00 0.00 O ATOM 251 ND2 ASN A 18 -9.134 -3.394 10.558 1.00 0.00 N ATOM 0 H ASN A 18 -6.283 -4.707 6.808 1.00 0.00 H new ATOM 0 HA ASN A 18 -9.105 -4.697 7.306 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -7.462 -4.674 9.128 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -6.736 -3.197 8.527 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -9.798 -2.853 11.112 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -8.827 -4.311 10.883 1.00 0.00 H new ATOM 258 N TYR A 19 -7.917 -2.096 5.783 1.00 0.00 N ATOM 259 CA TYR A 19 -8.316 -0.797 5.169 1.00 0.00 C ATOM 260 C TYR A 19 -9.038 -1.017 3.833 1.00 0.00 C ATOM 261 O TYR A 19 -9.476 -0.073 3.210 1.00 0.00 O ATOM 262 CB TYR A 19 -7.067 0.054 4.934 1.00 0.00 C ATOM 263 CG TYR A 19 -6.181 -0.002 6.157 1.00 0.00 C ATOM 264 CD1 TYR A 19 -6.727 0.216 7.427 1.00 0.00 C ATOM 265 CD2 TYR A 19 -4.814 -0.272 6.020 1.00 0.00 C ATOM 266 CE1 TYR A 19 -5.908 0.163 8.559 1.00 0.00 C ATOM 267 CE2 TYR A 19 -3.995 -0.324 7.153 1.00 0.00 C ATOM 268 CZ TYR A 19 -4.541 -0.108 8.423 1.00 0.00 C ATOM 269 OH TYR A 19 -3.733 -0.160 9.540 1.00 0.00 O ATOM 0 H TYR A 19 -6.998 -2.444 5.508 1.00 0.00 H new ATOM 0 HA TYR A 19 -8.998 -0.288 5.850 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -6.524 -0.311 4.062 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -7.351 1.085 4.724 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -7.781 0.425 7.533 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -4.392 -0.440 5.040 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -6.330 0.331 9.539 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.940 -0.531 7.047 1.00 0.00 H new ATOM 0 HH TYR A 19 -2.813 -0.360 9.269 1.00 0.00 H new ATOM 279 N CYS A 20 -9.168 -2.238 3.383 1.00 0.00 N ATOM 280 CA CYS A 20 -9.865 -2.478 2.079 1.00 0.00 C ATOM 281 C CYS A 20 -11.108 -1.582 1.993 1.00 0.00 C ATOM 282 O CYS A 20 -11.580 -1.052 2.979 1.00 0.00 O ATOM 283 CB CYS A 20 -10.243 -3.973 1.957 1.00 0.00 C ATOM 284 SG CYS A 20 -11.832 -4.205 1.100 1.00 0.00 S ATOM 0 H CYS A 20 -8.826 -3.075 3.856 1.00 0.00 H new ATOM 0 HA CYS A 20 -9.202 -2.228 1.251 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -9.459 -4.503 1.416 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -10.299 -4.415 2.952 1.00 0.00 H new ATOM 289 N ASN A 21 -11.632 -1.418 0.813 1.00 0.00 N ATOM 290 CA ASN A 21 -12.840 -0.564 0.634 1.00 0.00 C ATOM 291 C ASN A 21 -14.032 -1.212 1.340 1.00 0.00 C ATOM 292 O ASN A 21 -14.010 -2.419 1.513 1.00 0.00 O ATOM 293 CB ASN A 21 -13.145 -0.426 -0.860 1.00 0.00 C ATOM 294 CG ASN A 21 -13.464 1.033 -1.186 1.00 0.00 C ATOM 295 OD1 ASN A 21 -14.398 1.600 -0.656 1.00 0.00 O ATOM 296 ND2 ASN A 21 -12.718 1.667 -2.047 1.00 0.00 N ATOM 0 H ASN A 21 -11.274 -1.842 -0.043 1.00 0.00 H new ATOM 0 HA ASN A 21 -12.657 0.422 1.062 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -12.291 -0.762 -1.448 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -13.988 -1.062 -1.130 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -12.919 2.640 -2.276 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -11.934 1.190 -2.491 1.00 0.00 H new ATOM 368 N HIS B 5 10.011 -1.233 0.541 1.00 0.00 N ATOM 369 CA HIS B 5 9.105 -1.336 -0.634 1.00 0.00 C ATOM 370 C HIS B 5 8.058 -0.218 -0.625 1.00 0.00 C ATOM 371 O HIS B 5 7.616 0.231 -1.663 1.00 0.00 O ATOM 372 CB HIS B 5 8.391 -2.689 -0.599 1.00 0.00 C ATOM 373 CG HIS B 5 7.833 -2.998 -1.960 1.00 0.00 C ATOM 374 ND1 HIS B 5 8.149 -4.162 -2.642 1.00 0.00 N ATOM 375 CD2 HIS B 5 6.975 -2.304 -2.778 1.00 0.00 C ATOM 376 CE1 HIS B 5 7.491 -4.135 -3.816 1.00 0.00 C ATOM 377 NE2 HIS B 5 6.761 -3.025 -3.950 1.00 0.00 N ATOM 0 HA HIS B 5 9.704 -1.242 -1.540 1.00 0.00 H new ATOM 0 HB2 HIS B 5 9.086 -3.471 -0.293 1.00 0.00 H new ATOM 0 HB3 HIS B 5 7.589 -2.670 0.139 1.00 0.00 H new ATOM 0 HD2 HIS B 5 6.534 -1.346 -2.547 1.00 0.00 H new ATOM 0 HE1 HIS B 5 7.547 -4.916 -4.559 1.00 0.00 H new ATOM 0 HE2 HIS B 5 6.173 -2.762 -4.741 1.00 0.00 H new ATOM 385 N LEU B 6 7.637 0.221 0.528 1.00 0.00 N ATOM 386 CA LEU B 6 6.595 1.292 0.577 1.00 0.00 C ATOM 387 C LEU B 6 7.229 2.627 0.973 1.00 0.00 C ATOM 388 O LEU B 6 6.875 3.225 1.968 1.00 0.00 O ATOM 389 CB LEU B 6 5.517 0.900 1.595 1.00 0.00 C ATOM 390 CG LEU B 6 5.420 -0.628 1.673 1.00 0.00 C ATOM 391 CD1 LEU B 6 4.366 -1.030 2.705 1.00 0.00 C ATOM 392 CD2 LEU B 6 5.027 -1.182 0.301 1.00 0.00 C ATOM 0 H LEU B 6 7.965 -0.111 1.435 1.00 0.00 H new ATOM 0 HA LEU B 6 6.143 1.402 -0.409 1.00 0.00 H new ATOM 0 HB2 LEU B 6 5.761 1.310 2.575 1.00 0.00 H new ATOM 0 HB3 LEU B 6 4.555 1.322 1.303 1.00 0.00 H new ATOM 0 HG LEU B 6 6.386 -1.035 1.971 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.302 -2.117 2.755 1.00 0.00 H new ATOM 0 HD12 LEU B 6 4.646 -0.637 3.683 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.398 -0.623 2.414 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.957 -2.268 0.354 1.00 0.00 H new ATOM 0 HD22 LEU B 6 4.062 -0.770 0.005 1.00 0.00 H new ATOM 0 HD23 LEU B 6 5.782 -0.902 -0.434 1.00 0.00 H new ATOM 404 N CYS B 7 8.155 3.104 0.189 1.00 0.00 N ATOM 405 CA CYS B 7 8.807 4.405 0.510 1.00 0.00 C ATOM 406 C CYS B 7 8.826 5.287 -0.741 1.00 0.00 C ATOM 407 O CYS B 7 9.569 5.045 -1.671 1.00 0.00 O ATOM 408 CB CYS B 7 10.242 4.156 0.978 1.00 0.00 C ATOM 409 SG CYS B 7 10.806 5.556 1.977 1.00 0.00 S ATOM 0 H CYS B 7 8.489 2.649 -0.661 1.00 0.00 H new ATOM 0 HA CYS B 7 8.249 4.905 1.301 1.00 0.00 H new ATOM 0 HB2 CYS B 7 10.291 3.237 1.562 1.00 0.00 H new ATOM 0 HB3 CYS B 7 10.898 4.022 0.118 1.00 0.00 H new ATOM 414 N GLY B 8 8.011 6.306 -0.772 1.00 0.00 N ATOM 415 CA GLY B 8 7.982 7.202 -1.964 1.00 0.00 C ATOM 416 C GLY B 8 6.575 7.207 -2.568 1.00 0.00 C ATOM 417 O GLY B 8 5.953 8.240 -2.709 1.00 0.00 O ATOM 0 H GLY B 8 7.364 6.557 -0.024 1.00 0.00 H new ATOM 0 HA2 GLY B 8 8.270 8.214 -1.678 1.00 0.00 H new ATOM 0 HA3 GLY B 8 8.706 6.862 -2.705 1.00 0.00 H new ATOM 421 N SER B 9 6.071 6.058 -2.926 1.00 0.00 N ATOM 422 CA SER B 9 4.704 5.993 -3.519 1.00 0.00 C ATOM 423 C SER B 9 4.432 4.567 -3.999 1.00 0.00 C ATOM 424 O SER B 9 3.792 4.354 -5.008 1.00 0.00 O ATOM 425 CB SER B 9 4.608 6.954 -4.705 1.00 0.00 C ATOM 426 OG SER B 9 5.910 7.402 -5.057 1.00 0.00 O ATOM 0 H SER B 9 6.547 5.160 -2.834 1.00 0.00 H new ATOM 0 HA SER B 9 3.969 6.277 -2.766 1.00 0.00 H new ATOM 0 HB2 SER B 9 4.141 6.455 -5.554 1.00 0.00 H new ATOM 0 HB3 SER B 9 3.976 7.804 -4.448 1.00 0.00 H new ATOM 0 HG SER B 9 6.104 8.242 -4.592 1.00 0.00 H new ATOM 432 N GLU B 10 4.920 3.590 -3.286 1.00 0.00 N ATOM 433 CA GLU B 10 4.694 2.180 -3.706 1.00 0.00 C ATOM 434 C GLU B 10 3.698 1.507 -2.759 1.00 0.00 C ATOM 435 O GLU B 10 3.238 0.411 -3.011 1.00 0.00 O ATOM 436 CB GLU B 10 6.024 1.426 -3.671 1.00 0.00 C ATOM 437 CG GLU B 10 6.876 1.842 -4.871 1.00 0.00 C ATOM 438 CD GLU B 10 7.914 0.756 -5.160 1.00 0.00 C ATOM 439 OE1 GLU B 10 7.523 -0.395 -5.267 1.00 0.00 O ATOM 440 OE2 GLU B 10 9.082 1.094 -5.268 1.00 0.00 O ATOM 0 H GLU B 10 5.465 3.707 -2.432 1.00 0.00 H new ATOM 0 HA GLU B 10 4.288 2.164 -4.718 1.00 0.00 H new ATOM 0 HB2 GLU B 10 6.553 1.643 -2.743 1.00 0.00 H new ATOM 0 HB3 GLU B 10 5.846 0.351 -3.693 1.00 0.00 H new ATOM 0 HG2 GLU B 10 6.242 1.996 -5.744 1.00 0.00 H new ATOM 0 HG3 GLU B 10 7.373 2.790 -4.666 1.00 0.00 H new ATOM 447 N LEU B 11 3.357 2.145 -1.673 1.00 0.00 N ATOM 448 CA LEU B 11 2.388 1.523 -0.728 1.00 0.00 C ATOM 449 C LEU B 11 1.063 1.279 -1.447 1.00 0.00 C ATOM 450 O LEU B 11 0.308 0.401 -1.084 1.00 0.00 O ATOM 451 CB LEU B 11 2.147 2.453 0.459 1.00 0.00 C ATOM 452 CG LEU B 11 1.272 1.740 1.498 1.00 0.00 C ATOM 453 CD1 LEU B 11 2.043 0.562 2.097 1.00 0.00 C ATOM 454 CD2 LEU B 11 0.895 2.717 2.616 1.00 0.00 C ATOM 0 H LEU B 11 3.705 3.064 -1.401 1.00 0.00 H new ATOM 0 HA LEU B 11 2.797 0.578 -0.370 1.00 0.00 H new ATOM 0 HB2 LEU B 11 3.098 2.743 0.906 1.00 0.00 H new ATOM 0 HB3 LEU B 11 1.660 3.369 0.124 1.00 0.00 H new ATOM 0 HG LEU B 11 0.366 1.376 1.012 1.00 0.00 H new ATOM 0 HD11 LEU B 11 1.420 0.057 2.835 1.00 0.00 H new ATOM 0 HD12 LEU B 11 2.309 -0.139 1.306 1.00 0.00 H new ATOM 0 HD13 LEU B 11 2.950 0.928 2.578 1.00 0.00 H new ATOM 0 HD21 LEU B 11 0.274 2.206 3.351 1.00 0.00 H new ATOM 0 HD22 LEU B 11 1.801 3.085 3.099 1.00 0.00 H new ATOM 0 HD23 LEU B 11 0.342 3.557 2.194 1.00 0.00 H new ATOM 466 N VAL B 12 0.769 2.043 -2.466 1.00 0.00 N ATOM 467 CA VAL B 12 -0.510 1.831 -3.199 1.00 0.00 C ATOM 468 C VAL B 12 -0.531 0.391 -3.713 1.00 0.00 C ATOM 469 O VAL B 12 -1.533 -0.290 -3.642 1.00 0.00 O ATOM 470 CB VAL B 12 -0.625 2.851 -4.352 1.00 0.00 C ATOM 471 CG1 VAL B 12 -0.546 2.161 -5.718 1.00 0.00 C ATOM 472 CG2 VAL B 12 -1.967 3.579 -4.245 1.00 0.00 C ATOM 0 H VAL B 12 1.356 2.799 -2.819 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.366 1.985 -2.542 1.00 0.00 H new ATOM 0 HB VAL B 12 0.205 3.553 -4.270 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -0.630 2.907 -6.508 1.00 0.00 H new ATOM 0 HG12 VAL B 12 0.408 1.642 -5.809 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -1.360 1.442 -5.810 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -2.055 4.301 -5.057 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -2.780 2.856 -4.313 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -2.024 4.099 -3.289 1.00 0.00 H new ATOM 482 N GLU B 13 0.578 -0.081 -4.211 1.00 0.00 N ATOM 483 CA GLU B 13 0.631 -1.483 -4.702 1.00 0.00 C ATOM 484 C GLU B 13 0.351 -2.408 -3.521 1.00 0.00 C ATOM 485 O GLU B 13 -0.429 -3.335 -3.611 1.00 0.00 O ATOM 486 CB GLU B 13 2.022 -1.775 -5.266 1.00 0.00 C ATOM 487 CG GLU B 13 1.934 -2.915 -6.282 1.00 0.00 C ATOM 488 CD GLU B 13 3.109 -3.874 -6.075 1.00 0.00 C ATOM 489 OE1 GLU B 13 3.652 -3.887 -4.983 1.00 0.00 O ATOM 490 OE2 GLU B 13 3.446 -4.578 -7.014 1.00 0.00 O ATOM 0 H GLU B 13 1.448 0.444 -4.298 1.00 0.00 H new ATOM 0 HA GLU B 13 -0.107 -1.639 -5.488 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.428 -0.882 -5.741 1.00 0.00 H new ATOM 0 HB3 GLU B 13 2.703 -2.045 -4.459 1.00 0.00 H new ATOM 0 HG2 GLU B 13 0.991 -3.448 -6.166 1.00 0.00 H new ATOM 0 HG3 GLU B 13 1.951 -2.515 -7.296 1.00 0.00 H new ATOM 497 N ALA B 14 0.974 -2.145 -2.405 1.00 0.00 N ATOM 498 CA ALA B 14 0.740 -2.986 -1.202 1.00 0.00 C ATOM 499 C ALA B 14 -0.754 -2.970 -0.874 1.00 0.00 C ATOM 500 O ALA B 14 -1.295 -3.915 -0.335 1.00 0.00 O ATOM 501 CB ALA B 14 1.529 -2.416 -0.020 1.00 0.00 C ATOM 0 H ALA B 14 1.637 -1.381 -2.276 1.00 0.00 H new ATOM 0 HA ALA B 14 1.068 -4.008 -1.393 1.00 0.00 H new ATOM 0 HB1 ALA B 14 1.358 -3.032 0.863 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.592 -2.413 -0.260 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.199 -1.396 0.180 1.00 0.00 H new ATOM 507 N LEU B 15 -1.422 -1.895 -1.196 1.00 0.00 N ATOM 508 CA LEU B 15 -2.878 -1.798 -0.909 1.00 0.00 C ATOM 509 C LEU B 15 -3.669 -2.521 -2.001 1.00 0.00 C ATOM 510 O LEU B 15 -4.760 -3.003 -1.772 1.00 0.00 O ATOM 511 CB LEU B 15 -3.282 -0.325 -0.865 1.00 0.00 C ATOM 512 CG LEU B 15 -2.784 0.291 0.440 1.00 0.00 C ATOM 513 CD1 LEU B 15 -2.386 1.748 0.204 1.00 0.00 C ATOM 514 CD2 LEU B 15 -3.903 0.230 1.481 1.00 0.00 C ATOM 0 H LEU B 15 -1.017 -1.076 -1.649 1.00 0.00 H new ATOM 0 HA LEU B 15 -3.094 -2.265 0.052 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -2.859 0.207 -1.717 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -4.366 -0.230 -0.936 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.916 -0.264 0.798 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.031 2.184 1.138 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.592 1.792 -0.542 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -3.250 2.308 -0.153 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -3.554 0.668 2.416 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -4.767 0.787 1.119 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -4.186 -0.809 1.651 1.00 0.00 H new ATOM 526 N GLU B 16 -3.128 -2.607 -3.186 1.00 0.00 N ATOM 527 CA GLU B 16 -3.855 -3.309 -4.279 1.00 0.00 C ATOM 528 C GLU B 16 -4.128 -4.748 -3.843 1.00 0.00 C ATOM 529 O GLU B 16 -5.125 -5.342 -4.204 1.00 0.00 O ATOM 530 CB GLU B 16 -3.000 -3.315 -5.545 1.00 0.00 C ATOM 531 CG GLU B 16 -3.201 -2.004 -6.307 1.00 0.00 C ATOM 532 CD GLU B 16 -2.728 -2.178 -7.751 1.00 0.00 C ATOM 533 OE1 GLU B 16 -2.611 -3.313 -8.182 1.00 0.00 O ATOM 534 OE2 GLU B 16 -2.491 -1.173 -8.401 1.00 0.00 O ATOM 0 H GLU B 16 -2.218 -2.223 -3.443 1.00 0.00 H new ATOM 0 HA GLU B 16 -4.795 -2.797 -4.485 1.00 0.00 H new ATOM 0 HB2 GLU B 16 -1.949 -3.439 -5.285 1.00 0.00 H new ATOM 0 HB3 GLU B 16 -3.274 -4.160 -6.177 1.00 0.00 H new ATOM 0 HG2 GLU B 16 -4.253 -1.718 -6.289 1.00 0.00 H new ATOM 0 HG3 GLU B 16 -2.644 -1.201 -5.824 1.00 0.00 H new ATOM 541 N LEU B 17 -3.247 -5.308 -3.059 1.00 0.00 N ATOM 542 CA LEU B 17 -3.444 -6.703 -2.584 1.00 0.00 C ATOM 543 C LEU B 17 -4.574 -6.724 -1.554 1.00 0.00 C ATOM 544 O LEU B 17 -5.312 -7.684 -1.443 1.00 0.00 O ATOM 545 CB LEU B 17 -2.153 -7.204 -1.938 1.00 0.00 C ATOM 546 CG LEU B 17 -2.107 -8.730 -1.996 1.00 0.00 C ATOM 547 CD1 LEU B 17 -0.763 -9.178 -2.571 1.00 0.00 C ATOM 548 CD2 LEU B 17 -2.269 -9.296 -0.583 1.00 0.00 C ATOM 0 H LEU B 17 -2.396 -4.855 -2.727 1.00 0.00 H new ATOM 0 HA LEU B 17 -3.702 -7.348 -3.424 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -1.290 -6.785 -2.455 1.00 0.00 H new ATOM 0 HB3 LEU B 17 -2.099 -6.868 -0.903 1.00 0.00 H new ATOM 0 HG LEU B 17 -2.914 -9.095 -2.631 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -0.730 -10.267 -2.613 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -0.644 -8.773 -3.576 1.00 0.00 H new ATOM 0 HD13 LEU B 17 0.044 -8.814 -1.935 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -2.237 -10.385 -0.621 1.00 0.00 H new ATOM 0 HD22 LEU B 17 -1.460 -8.931 0.050 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -3.226 -8.976 -0.170 1.00 0.00 H new ATOM 560 N VAL B 18 -4.712 -5.668 -0.798 1.00 0.00 N ATOM 561 CA VAL B 18 -5.791 -5.619 0.224 1.00 0.00 C ATOM 562 C VAL B 18 -7.125 -5.979 -0.431 1.00 0.00 C ATOM 563 O VAL B 18 -7.627 -7.075 -0.276 1.00 0.00 O ATOM 564 CB VAL B 18 -5.861 -4.208 0.822 1.00 0.00 C ATOM 565 CG1 VAL B 18 -7.186 -4.027 1.565 1.00 0.00 C ATOM 566 CG2 VAL B 18 -4.705 -4.025 1.802 1.00 0.00 C ATOM 0 H VAL B 18 -4.122 -4.837 -0.846 1.00 0.00 H new ATOM 0 HA VAL B 18 -5.580 -6.333 1.020 1.00 0.00 H new ATOM 0 HB VAL B 18 -5.793 -3.470 0.023 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -7.232 -3.024 1.988 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -8.015 -4.166 0.871 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -7.257 -4.762 2.366 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -4.747 -3.024 2.232 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -4.782 -4.765 2.598 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -3.759 -4.155 1.277 1.00 0.00 H new ATOM 576 N CYS B 19 -7.697 -5.072 -1.170 1.00 0.00 N ATOM 577 CA CYS B 19 -8.989 -5.369 -1.842 1.00 0.00 C ATOM 578 C CYS B 19 -8.785 -5.259 -3.354 1.00 0.00 C ATOM 579 O CYS B 19 -9.410 -5.955 -4.127 1.00 0.00 O ATOM 580 CB CYS B 19 -10.056 -4.378 -1.366 1.00 0.00 C ATOM 581 SG CYS B 19 -11.384 -5.295 -0.543 1.00 0.00 S ATOM 0 H CYS B 19 -7.325 -4.137 -1.337 1.00 0.00 H new ATOM 0 HA CYS B 19 -9.325 -6.376 -1.595 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -9.618 -3.653 -0.680 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -10.453 -3.817 -2.212 1.00 0.00 H new ATOM 586 N GLY B 20 -7.888 -4.405 -3.773 1.00 0.00 N ATOM 587 CA GLY B 20 -7.598 -4.254 -5.231 1.00 0.00 C ATOM 588 C GLY B 20 -8.853 -3.852 -6.005 1.00 0.00 C ATOM 589 O GLY B 20 -9.085 -2.690 -6.269 1.00 0.00 O ATOM 0 H GLY B 20 -7.339 -3.800 -3.162 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -6.823 -3.502 -5.374 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -7.209 -5.192 -5.626 1.00 0.00 H new ATOM 593 N GLU B 21 -9.654 -4.807 -6.392 1.00 0.00 N ATOM 594 CA GLU B 21 -10.882 -4.483 -7.176 1.00 0.00 C ATOM 595 C GLU B 21 -11.774 -3.532 -6.381 1.00 0.00 C ATOM 596 O GLU B 21 -11.823 -2.348 -6.651 1.00 0.00 O ATOM 597 CB GLU B 21 -11.652 -5.770 -7.476 1.00 0.00 C ATOM 598 CG GLU B 21 -11.681 -6.005 -8.988 1.00 0.00 C ATOM 599 CD GLU B 21 -12.159 -7.430 -9.275 1.00 0.00 C ATOM 600 OE1 GLU B 21 -12.573 -8.095 -8.340 1.00 0.00 O ATOM 601 OE2 GLU B 21 -12.101 -7.832 -10.425 1.00 0.00 O ATOM 0 H GLU B 21 -9.512 -5.799 -6.200 1.00 0.00 H new ATOM 0 HA GLU B 21 -10.591 -4.004 -8.111 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -11.179 -6.615 -6.975 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -12.668 -5.697 -7.089 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -12.345 -5.284 -9.466 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -10.688 -5.852 -9.410 1.00 0.00 H new ATOM 608 N ARG B 22 -12.480 -4.032 -5.404 1.00 0.00 N ATOM 609 CA ARG B 22 -13.360 -3.140 -4.602 1.00 0.00 C ATOM 610 C ARG B 22 -12.588 -1.867 -4.254 1.00 0.00 C ATOM 611 O ARG B 22 -13.161 -0.816 -4.047 1.00 0.00 O ATOM 612 CB ARG B 22 -13.786 -3.856 -3.321 1.00 0.00 C ATOM 613 CG ARG B 22 -15.312 -3.916 -3.260 1.00 0.00 C ATOM 614 CD ARG B 22 -15.800 -5.107 -4.085 1.00 0.00 C ATOM 615 NE ARG B 22 -16.220 -6.203 -3.168 1.00 0.00 N ATOM 616 CZ ARG B 22 -16.942 -7.193 -3.619 1.00 0.00 C ATOM 617 NH1 ARG B 22 -17.299 -7.228 -4.875 1.00 0.00 N ATOM 618 NH2 ARG B 22 -17.309 -8.150 -2.812 1.00 0.00 N ATOM 0 H ARG B 22 -12.485 -5.014 -5.129 1.00 0.00 H new ATOM 0 HA ARG B 22 -14.251 -2.883 -5.176 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -13.370 -4.863 -3.298 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -13.396 -3.330 -2.450 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -15.643 -4.014 -2.226 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -15.740 -2.991 -3.646 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -16.635 -4.807 -4.718 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -15.007 -5.455 -4.747 1.00 0.00 H new ATOM 0 HE ARG B 22 -15.943 -6.180 -2.187 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -17.014 -6.480 -5.507 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -17.863 -8.003 -5.223 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -17.032 -8.124 -1.831 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -17.873 -8.924 -3.162 1.00 0.00 H new ATOM 632 N GLY B 23 -11.286 -1.955 -4.198 1.00 0.00 N ATOM 633 CA GLY B 23 -10.468 -0.752 -3.875 1.00 0.00 C ATOM 634 C GLY B 23 -10.053 -0.790 -2.408 1.00 0.00 C ATOM 635 O GLY B 23 -10.185 -1.793 -1.740 1.00 0.00 O ATOM 0 H GLY B 23 -10.754 -2.809 -4.362 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -9.584 -0.720 -4.512 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -11.040 0.153 -4.078 1.00 0.00 H new ATOM 639 N PHE B 24 -9.555 0.303 -1.903 1.00 0.00 N ATOM 640 CA PHE B 24 -9.133 0.346 -0.474 1.00 0.00 C ATOM 641 C PHE B 24 -9.341 1.761 0.068 1.00 0.00 C ATOM 642 O PHE B 24 -9.785 2.647 -0.634 1.00 0.00 O ATOM 643 CB PHE B 24 -7.653 -0.039 -0.340 1.00 0.00 C ATOM 644 CG PHE B 24 -6.928 0.222 -1.639 1.00 0.00 C ATOM 645 CD1 PHE B 24 -7.061 -0.675 -2.707 1.00 0.00 C ATOM 646 CD2 PHE B 24 -6.120 1.357 -1.776 1.00 0.00 C ATOM 647 CE1 PHE B 24 -6.387 -0.437 -3.907 1.00 0.00 C ATOM 648 CE2 PHE B 24 -5.447 1.595 -2.977 1.00 0.00 C ATOM 649 CZ PHE B 24 -5.580 0.699 -4.044 1.00 0.00 C ATOM 0 H PHE B 24 -9.421 1.172 -2.420 1.00 0.00 H new ATOM 0 HA PHE B 24 -9.733 -0.364 0.095 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -7.192 0.534 0.464 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -7.566 -1.092 -0.071 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -7.685 -1.550 -2.602 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -6.017 2.049 -0.953 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -6.488 -1.129 -4.730 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -4.824 2.471 -3.082 1.00 0.00 H new ATOM 0 HZ PHE B 24 -5.060 0.884 -4.973 1.00 0.00 H new ATOM 659 N PHE B 25 -9.016 1.979 1.311 1.00 0.00 N ATOM 660 CA PHE B 25 -9.188 3.335 1.901 1.00 0.00 C ATOM 661 C PHE B 25 -7.864 4.089 1.800 1.00 0.00 C ATOM 662 O PHE B 25 -7.222 4.363 2.794 1.00 0.00 O ATOM 663 CB PHE B 25 -9.580 3.209 3.371 1.00 0.00 C ATOM 664 CG PHE B 25 -11.072 3.021 3.490 1.00 0.00 C ATOM 665 CD1 PHE B 25 -11.682 1.883 2.949 1.00 0.00 C ATOM 666 CD2 PHE B 25 -11.844 3.986 4.144 1.00 0.00 C ATOM 667 CE1 PHE B 25 -13.067 1.711 3.065 1.00 0.00 C ATOM 668 CE2 PHE B 25 -13.228 3.815 4.260 1.00 0.00 C ATOM 669 CZ PHE B 25 -13.840 2.677 3.721 1.00 0.00 C ATOM 0 H PHE B 25 -8.638 1.275 1.945 1.00 0.00 H new ATOM 0 HA PHE B 25 -9.969 3.872 1.363 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -9.061 2.364 3.824 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -9.272 4.101 3.916 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -11.085 1.139 2.443 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -11.372 4.864 4.560 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -13.539 0.833 2.649 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -13.824 4.561 4.765 1.00 0.00 H new ATOM 0 HZ PHE B 25 -14.908 2.544 3.811 1.00 0.00 H new ATOM 679 N TYR B 26 -7.443 4.421 0.612 1.00 0.00 N ATOM 680 CA TYR B 26 -6.153 5.146 0.472 1.00 0.00 C ATOM 681 C TYR B 26 -6.351 6.631 0.777 1.00 0.00 C ATOM 682 O TYR B 26 -6.689 7.417 -0.084 1.00 0.00 O ATOM 683 CB TYR B 26 -5.600 4.981 -0.944 1.00 0.00 C ATOM 684 CG TYR B 26 -4.107 5.166 -0.889 1.00 0.00 C ATOM 685 CD1 TYR B 26 -3.579 6.349 -0.366 1.00 0.00 C ATOM 686 CD2 TYR B 26 -3.252 4.151 -1.328 1.00 0.00 C ATOM 687 CE1 TYR B 26 -2.199 6.525 -0.285 1.00 0.00 C ATOM 688 CE2 TYR B 26 -1.867 4.323 -1.245 1.00 0.00 C ATOM 689 CZ TYR B 26 -1.339 5.511 -0.723 1.00 0.00 C ATOM 690 OH TYR B 26 0.027 5.682 -0.643 1.00 0.00 O ATOM 0 H TYR B 26 -7.933 4.223 -0.261 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.440 4.725 1.181 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -5.847 3.994 -1.336 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -6.049 5.713 -1.616 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -4.242 7.129 -0.023 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -3.660 3.236 -1.730 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -1.794 7.443 0.115 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -1.204 3.540 -1.583 1.00 0.00 H new ATOM 0 HH TYR B 26 0.392 5.081 0.039 1.00 0.00 H new