USER MOD reduce.3.24.130724 H: found=0, std=0, add=374, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 373 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 1 PHE N :NH3+ -159:sc= -6.84! (180deg=-0.297) USER MOD Set 1.2: A 4 GLN : amide:sc= -5.95! C(o=-13!,f=-2.8!) USER MOD Single : A 3 ASN : amide:sc= -1 K(o=-1,f=-4.1!) USER MOD Single : A 5 HIS : no HD1:sc= -0.528 X(o=-0.53,f=-0.37) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.279 USER MOD Single : A 41 GLN : amide:sc= -0.193 X(o=-0.19,f=-0.69) USER MOD Single : A 44 HIS : no HE2:sc= 0.35 K(o=0.35,f=-5.4!) USER MOD Single : A 45 SER OG : rot 180:sc= -0.531 USER MOD Single : A 48 SER OG : rot 180:sc= 0.0618 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 GLN : amide:sc= -1.26 K(o=-1.3,f=-3.3!) USER MOD Single : A 54 ASN : amide:sc= -0.0678 X(o=-0.068,f=-0.3!) USER MOD Single : A 55 TYR OH : rot 102:sc= 0.351 USER MOD Single : A 57 ASN : amide:sc= -3.44! C(o=-3.4!,f=-1.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -5.756 -12.454 2.756 1.00 0.00 N ATOM 2 CA PHE A 1 -5.514 -11.636 1.534 1.00 0.00 C ATOM 3 C PHE A 1 -6.380 -12.186 0.396 1.00 0.00 C ATOM 4 O PHE A 1 -6.008 -12.140 -0.760 1.00 0.00 O ATOM 5 CB PHE A 1 -4.030 -11.746 1.154 1.00 0.00 C ATOM 6 CG PHE A 1 -3.563 -10.651 0.221 1.00 0.00 C ATOM 7 CD1 PHE A 1 -4.449 -9.780 -0.427 1.00 0.00 C ATOM 8 CD2 PHE A 1 -2.189 -10.520 0.006 1.00 0.00 C ATOM 9 CE1 PHE A 1 -3.952 -8.798 -1.275 1.00 0.00 C ATOM 10 CE2 PHE A 1 -1.697 -9.535 -0.840 1.00 0.00 C ATOM 11 CZ PHE A 1 -2.574 -8.673 -1.482 1.00 0.00 C ATOM 0 H1 PHE A 1 -5.477 -11.911 3.598 1.00 0.00 H new ATOM 0 H2 PHE A 1 -6.766 -12.694 2.818 1.00 0.00 H new ATOM 0 H3 PHE A 1 -5.195 -13.328 2.705 1.00 0.00 H new ATOM 0 HA PHE A 1 -5.768 -10.592 1.715 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -3.428 -11.720 2.062 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -3.855 -12.713 0.683 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -5.513 -9.872 -0.268 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -1.503 -11.191 0.502 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -4.633 -8.127 -1.777 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -0.633 -9.440 -0.998 1.00 0.00 H new ATOM 0 HZ PHE A 1 -2.194 -7.906 -2.141 1.00 0.00 H new ATOM 23 N VAL A 2 -7.524 -12.730 0.722 1.00 0.00 N ATOM 24 CA VAL A 2 -8.416 -13.318 -0.326 1.00 0.00 C ATOM 25 C VAL A 2 -9.563 -12.352 -0.668 1.00 0.00 C ATOM 26 O VAL A 2 -9.441 -11.512 -1.537 1.00 0.00 O ATOM 27 CB VAL A 2 -8.995 -14.632 0.230 1.00 0.00 C ATOM 28 CG1 VAL A 2 -8.011 -15.782 -0.013 1.00 0.00 C ATOM 29 CG2 VAL A 2 -9.236 -14.487 1.743 1.00 0.00 C ATOM 0 H VAL A 2 -7.882 -12.793 1.675 1.00 0.00 H new ATOM 0 HA VAL A 2 -7.845 -13.500 -1.237 1.00 0.00 H new ATOM 0 HB VAL A 2 -9.936 -14.848 -0.276 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.428 -16.708 0.383 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.837 -15.892 -1.083 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -7.068 -15.566 0.488 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -9.646 -15.417 2.137 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -8.293 -14.266 2.242 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -9.941 -13.675 1.923 1.00 0.00 H new ATOM 39 N ASN A 3 -10.679 -12.482 0.004 1.00 0.00 N ATOM 40 CA ASN A 3 -11.857 -11.597 -0.272 1.00 0.00 C ATOM 41 C ASN A 3 -11.966 -10.528 0.812 1.00 0.00 C ATOM 42 O ASN A 3 -13.035 -10.026 1.100 1.00 0.00 O ATOM 43 CB ASN A 3 -13.138 -12.436 -0.286 1.00 0.00 C ATOM 44 CG ASN A 3 -12.939 -13.661 -1.177 1.00 0.00 C ATOM 45 OD1 ASN A 3 -12.165 -14.541 -0.858 1.00 0.00 O ATOM 46 ND2 ASN A 3 -13.614 -13.758 -2.285 1.00 0.00 N ATOM 0 H ASN A 3 -10.828 -13.171 0.741 1.00 0.00 H new ATOM 0 HA ASN A 3 -11.723 -11.117 -1.242 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -13.391 -12.748 0.727 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -13.972 -11.838 -0.653 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -13.493 -14.573 -2.886 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -14.264 -13.019 -2.553 1.00 0.00 H new ATOM 53 N GLN A 4 -10.871 -10.184 1.423 1.00 0.00 N ATOM 54 CA GLN A 4 -10.898 -9.156 2.503 1.00 0.00 C ATOM 55 C GLN A 4 -10.549 -7.786 1.912 1.00 0.00 C ATOM 56 O GLN A 4 -10.011 -7.678 0.828 1.00 0.00 O ATOM 57 CB GLN A 4 -9.883 -9.540 3.593 1.00 0.00 C ATOM 58 CG GLN A 4 -8.717 -10.322 2.974 1.00 0.00 C ATOM 59 CD GLN A 4 -7.680 -10.637 4.051 1.00 0.00 C ATOM 60 OE1 GLN A 4 -7.036 -9.748 4.572 1.00 0.00 O ATOM 61 NE2 GLN A 4 -7.493 -11.878 4.408 1.00 0.00 N ATOM 0 H GLN A 4 -9.950 -10.572 1.221 1.00 0.00 H new ATOM 0 HA GLN A 4 -11.894 -9.107 2.944 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -9.509 -8.642 4.085 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -10.370 -10.144 4.359 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -9.083 -11.246 2.526 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -8.260 -9.740 2.174 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -8.035 -12.622 3.969 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -6.805 -12.104 5.126 1.00 0.00 H new ATOM 70 N HIS A 5 -10.877 -6.739 2.621 1.00 0.00 N ATOM 71 CA HIS A 5 -10.600 -5.359 2.122 1.00 0.00 C ATOM 72 C HIS A 5 -9.259 -4.854 2.669 1.00 0.00 C ATOM 73 O HIS A 5 -8.946 -5.010 3.832 1.00 0.00 O ATOM 74 CB HIS A 5 -11.730 -4.427 2.586 1.00 0.00 C ATOM 75 CG HIS A 5 -12.193 -4.839 3.957 1.00 0.00 C ATOM 76 ND1 HIS A 5 -13.439 -5.413 4.176 1.00 0.00 N ATOM 77 CD2 HIS A 5 -11.591 -4.769 5.191 1.00 0.00 C ATOM 78 CE1 HIS A 5 -13.547 -5.663 5.494 1.00 0.00 C ATOM 79 NE2 HIS A 5 -12.450 -5.289 6.152 1.00 0.00 N ATOM 0 H HIS A 5 -11.330 -6.781 3.534 1.00 0.00 H new ATOM 0 HA HIS A 5 -10.549 -5.372 1.033 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -11.379 -3.395 2.604 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -12.562 -4.469 1.882 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -10.605 -4.372 5.383 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -14.413 -6.110 5.959 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -12.277 -5.368 7.154 1.00 0.00 H new ATOM 87 N LEU A 6 -8.474 -4.236 1.826 1.00 0.00 N ATOM 88 CA LEU A 6 -7.152 -3.692 2.261 1.00 0.00 C ATOM 89 C LEU A 6 -7.305 -2.189 2.510 1.00 0.00 C ATOM 90 O LEU A 6 -7.840 -1.471 1.692 1.00 0.00 O ATOM 91 CB LEU A 6 -6.120 -3.907 1.135 1.00 0.00 C ATOM 92 CG LEU A 6 -5.359 -5.252 1.274 1.00 0.00 C ATOM 93 CD1 LEU A 6 -6.226 -6.357 1.894 1.00 0.00 C ATOM 94 CD2 LEU A 6 -4.905 -5.708 -0.116 1.00 0.00 C ATOM 0 H LEU A 6 -8.695 -4.083 0.842 1.00 0.00 H new ATOM 0 HA LEU A 6 -6.819 -4.197 3.168 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.628 -3.879 0.171 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -5.403 -3.086 1.142 1.00 0.00 H new ATOM 0 HG LEU A 6 -4.511 -5.084 1.937 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.645 -7.276 1.968 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.550 -6.051 2.889 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -7.100 -6.530 1.266 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.368 -6.653 -0.032 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -5.776 -5.841 -0.758 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.247 -4.955 -0.549 1.00 0.00 H new ATOM 106 N CYS A 7 -6.827 -1.706 3.622 1.00 0.00 N ATOM 107 CA CYS A 7 -6.937 -0.246 3.906 1.00 0.00 C ATOM 108 C CYS A 7 -5.723 0.200 4.730 1.00 0.00 C ATOM 109 O CYS A 7 -5.433 -0.344 5.776 1.00 0.00 O ATOM 110 CB CYS A 7 -8.241 0.019 4.675 1.00 0.00 C ATOM 111 SG CYS A 7 -8.940 1.611 4.157 1.00 0.00 S ATOM 0 H CYS A 7 -6.366 -2.257 4.346 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.956 0.321 2.975 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -8.956 -0.782 4.486 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -8.047 0.027 5.748 1.00 0.00 H new ATOM 116 N GLY A 8 -5.017 1.190 4.263 1.00 0.00 N ATOM 117 CA GLY A 8 -3.821 1.673 5.012 1.00 0.00 C ATOM 118 C GLY A 8 -2.688 0.645 4.905 1.00 0.00 C ATOM 119 O GLY A 8 -2.561 -0.053 3.919 1.00 0.00 O ATOM 0 H GLY A 8 -5.215 1.687 3.395 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.493 2.632 4.611 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.078 1.836 6.059 1.00 0.00 H new ATOM 123 N SER A 9 -1.860 0.557 5.912 1.00 0.00 N ATOM 124 CA SER A 9 -0.724 -0.415 5.877 1.00 0.00 C ATOM 125 C SER A 9 -1.204 -1.776 5.367 1.00 0.00 C ATOM 126 O SER A 9 -0.465 -2.501 4.731 1.00 0.00 O ATOM 127 CB SER A 9 -0.152 -0.577 7.286 1.00 0.00 C ATOM 128 OG SER A 9 0.320 0.682 7.749 1.00 0.00 O ATOM 0 H SER A 9 -1.921 1.118 6.762 1.00 0.00 H new ATOM 0 HA SER A 9 0.045 -0.035 5.204 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.918 -0.961 7.960 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.661 -1.303 7.280 1.00 0.00 H new ATOM 0 HG SER A 9 0.686 0.582 8.653 1.00 0.00 H new ATOM 134 N ASP A 10 -2.433 -2.134 5.632 1.00 0.00 N ATOM 135 CA ASP A 10 -2.941 -3.451 5.150 1.00 0.00 C ATOM 136 C ASP A 10 -2.595 -3.599 3.666 1.00 0.00 C ATOM 137 O ASP A 10 -2.048 -4.596 3.239 1.00 0.00 O ATOM 138 CB ASP A 10 -4.465 -3.504 5.343 1.00 0.00 C ATOM 139 CG ASP A 10 -4.795 -3.949 6.771 1.00 0.00 C ATOM 140 OD1 ASP A 10 -4.193 -3.417 7.690 1.00 0.00 O ATOM 141 OD2 ASP A 10 -5.644 -4.812 6.921 1.00 0.00 O ATOM 0 H ASP A 10 -3.104 -1.574 6.159 1.00 0.00 H new ATOM 0 HA ASP A 10 -2.482 -4.264 5.713 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -4.899 -2.523 5.149 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -4.907 -4.196 4.626 1.00 0.00 H new ATOM 146 N LEU A 11 -2.910 -2.608 2.882 1.00 0.00 N ATOM 147 CA LEU A 11 -2.601 -2.677 1.429 1.00 0.00 C ATOM 148 C LEU A 11 -1.098 -2.908 1.235 1.00 0.00 C ATOM 149 O LEU A 11 -0.684 -3.830 0.561 1.00 0.00 O ATOM 150 CB LEU A 11 -3.009 -1.355 0.756 1.00 0.00 C ATOM 151 CG LEU A 11 -2.523 -1.324 -0.700 1.00 0.00 C ATOM 152 CD1 LEU A 11 -2.952 -2.590 -1.427 1.00 0.00 C ATOM 153 CD2 LEU A 11 -3.129 -0.120 -1.425 1.00 0.00 C ATOM 0 H LEU A 11 -3.370 -1.750 3.187 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.155 -3.501 0.978 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -4.093 -1.243 0.787 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.586 -0.514 1.305 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.435 -1.252 -0.697 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.601 -2.554 -2.458 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.524 -3.459 -0.928 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.039 -2.665 -1.417 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.780 -0.104 -2.458 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.216 -0.196 -1.410 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.823 0.798 -0.924 1.00 0.00 H new ATOM 165 N VAL A 12 -0.281 -2.068 1.811 1.00 0.00 N ATOM 166 CA VAL A 12 1.195 -2.227 1.651 1.00 0.00 C ATOM 167 C VAL A 12 1.594 -3.685 1.879 1.00 0.00 C ATOM 168 O VAL A 12 2.046 -4.362 0.977 1.00 0.00 O ATOM 169 CB VAL A 12 1.918 -1.346 2.673 1.00 0.00 C ATOM 170 CG1 VAL A 12 3.418 -1.316 2.362 1.00 0.00 C ATOM 171 CG2 VAL A 12 1.361 0.078 2.608 1.00 0.00 C ATOM 0 H VAL A 12 -0.571 -1.277 2.386 1.00 0.00 H new ATOM 0 HA VAL A 12 1.474 -1.930 0.640 1.00 0.00 H new ATOM 0 HB VAL A 12 1.762 -1.755 3.671 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.928 -0.688 3.092 1.00 0.00 H new ATOM 0 HG12 VAL A 12 3.820 -2.328 2.410 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.574 -0.911 1.362 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.877 0.704 3.336 1.00 0.00 H new ATOM 0 HG22 VAL A 12 1.514 0.483 1.608 1.00 0.00 H new ATOM 0 HG23 VAL A 12 0.295 0.062 2.834 1.00 0.00 H new ATOM 181 N GLU A 13 1.440 -4.175 3.079 1.00 0.00 N ATOM 182 CA GLU A 13 1.820 -5.588 3.360 1.00 0.00 C ATOM 183 C GLU A 13 1.240 -6.493 2.278 1.00 0.00 C ATOM 184 O GLU A 13 1.773 -7.541 1.983 1.00 0.00 O ATOM 185 CB GLU A 13 1.267 -6.004 4.722 1.00 0.00 C ATOM 186 CG GLU A 13 1.837 -5.089 5.807 1.00 0.00 C ATOM 187 CD GLU A 13 1.402 -5.595 7.183 1.00 0.00 C ATOM 188 OE1 GLU A 13 0.209 -5.613 7.436 1.00 0.00 O ATOM 189 OE2 GLU A 13 2.270 -5.956 7.961 1.00 0.00 O ATOM 0 H GLU A 13 1.068 -3.658 3.876 1.00 0.00 H new ATOM 0 HA GLU A 13 2.906 -5.678 3.367 1.00 0.00 H new ATOM 0 HB2 GLU A 13 0.179 -5.946 4.717 1.00 0.00 H new ATOM 0 HB3 GLU A 13 1.530 -7.041 4.931 1.00 0.00 H new ATOM 0 HG2 GLU A 13 2.925 -5.066 5.744 1.00 0.00 H new ATOM 0 HG3 GLU A 13 1.488 -4.068 5.656 1.00 0.00 H new ATOM 196 N ALA A 14 0.151 -6.094 1.683 1.00 0.00 N ATOM 197 CA ALA A 14 -0.462 -6.931 0.617 1.00 0.00 C ATOM 198 C ALA A 14 0.297 -6.707 -0.699 1.00 0.00 C ATOM 199 O ALA A 14 0.776 -7.642 -1.306 1.00 0.00 O ATOM 200 CB ALA A 14 -1.954 -6.565 0.480 1.00 0.00 C ATOM 0 H ALA A 14 -0.340 -5.224 1.889 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.394 -7.988 0.873 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.408 -7.176 -0.300 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.462 -6.749 1.427 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.047 -5.511 0.217 1.00 0.00 H new ATOM 206 N LEU A 15 0.434 -5.487 -1.148 1.00 0.00 N ATOM 207 CA LEU A 15 1.182 -5.275 -2.419 1.00 0.00 C ATOM 208 C LEU A 15 2.538 -5.980 -2.311 1.00 0.00 C ATOM 209 O LEU A 15 3.060 -6.497 -3.278 1.00 0.00 O ATOM 210 CB LEU A 15 1.424 -3.780 -2.676 1.00 0.00 C ATOM 211 CG LEU A 15 0.141 -3.094 -3.197 1.00 0.00 C ATOM 212 CD1 LEU A 15 0.194 -1.586 -2.902 1.00 0.00 C ATOM 213 CD2 LEU A 15 0.022 -3.276 -4.715 1.00 0.00 C ATOM 0 H LEU A 15 0.069 -4.646 -0.701 1.00 0.00 H new ATOM 0 HA LEU A 15 0.593 -5.679 -3.243 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.751 -3.297 -1.755 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.227 -3.657 -3.403 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.714 -3.548 -2.696 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.714 -1.111 -3.273 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.273 -1.428 -1.826 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.061 -1.149 -3.398 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.886 -2.788 -5.070 1.00 0.00 H new ATOM 0 HD22 LEU A 15 0.888 -2.830 -5.204 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -0.021 -4.339 -4.952 1.00 0.00 H new ATOM 225 N TYR A 16 3.115 -5.994 -1.139 1.00 0.00 N ATOM 226 CA TYR A 16 4.439 -6.653 -0.967 1.00 0.00 C ATOM 227 C TYR A 16 4.411 -8.066 -1.568 1.00 0.00 C ATOM 228 O TYR A 16 5.274 -8.423 -2.343 1.00 0.00 O ATOM 229 CB TYR A 16 4.790 -6.708 0.519 1.00 0.00 C ATOM 230 CG TYR A 16 6.108 -7.428 0.701 1.00 0.00 C ATOM 231 CD1 TYR A 16 7.282 -6.895 0.151 1.00 0.00 C ATOM 232 CD2 TYR A 16 6.156 -8.627 1.417 1.00 0.00 C ATOM 233 CE1 TYR A 16 8.500 -7.563 0.320 1.00 0.00 C ATOM 234 CE2 TYR A 16 7.375 -9.296 1.586 1.00 0.00 C ATOM 235 CZ TYR A 16 8.547 -8.764 1.037 1.00 0.00 C ATOM 236 OH TYR A 16 9.748 -9.423 1.203 1.00 0.00 O ATOM 0 H TYR A 16 2.725 -5.577 -0.294 1.00 0.00 H new ATOM 0 HA TYR A 16 5.201 -6.076 -1.491 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.856 -5.699 0.925 1.00 0.00 H new ATOM 0 HB3 TYR A 16 4.003 -7.223 1.070 1.00 0.00 H new ATOM 0 HD1 TYR A 16 7.247 -5.969 -0.403 1.00 0.00 H new ATOM 0 HD2 TYR A 16 5.252 -9.039 1.841 1.00 0.00 H new ATOM 0 HE1 TYR A 16 9.404 -7.151 -0.103 1.00 0.00 H new ATOM 0 HE2 TYR A 16 7.410 -10.222 2.140 1.00 0.00 H new ATOM 0 HH TYR A 16 9.604 -10.239 1.726 1.00 0.00 H new ATOM 246 N LEU A 17 3.435 -8.875 -1.239 1.00 0.00 N ATOM 247 CA LEU A 17 3.396 -10.246 -1.831 1.00 0.00 C ATOM 248 C LEU A 17 3.116 -10.124 -3.325 1.00 0.00 C ATOM 249 O LEU A 17 3.801 -10.690 -4.154 1.00 0.00 O ATOM 250 CB LEU A 17 2.270 -11.082 -1.218 1.00 0.00 C ATOM 251 CG LEU A 17 2.459 -11.249 0.297 1.00 0.00 C ATOM 252 CD1 LEU A 17 2.166 -9.925 1.024 1.00 0.00 C ATOM 253 CD2 LEU A 17 1.504 -12.347 0.800 1.00 0.00 C ATOM 0 H LEU A 17 2.675 -8.650 -0.597 1.00 0.00 H new ATOM 0 HA LEU A 17 4.353 -10.730 -1.635 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.310 -10.604 -1.416 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.242 -12.063 -1.693 1.00 0.00 H new ATOM 0 HG LEU A 17 3.491 -11.532 0.504 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.305 -10.061 2.097 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.848 -9.154 0.665 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.138 -9.621 0.826 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.630 -12.474 1.875 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.474 -12.060 0.587 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.731 -13.286 0.295 1.00 0.00 H new ATOM 265 N VAL A 18 2.095 -9.388 -3.665 1.00 0.00 N ATOM 266 CA VAL A 18 1.730 -9.215 -5.096 1.00 0.00 C ATOM 267 C VAL A 18 2.963 -8.800 -5.897 1.00 0.00 C ATOM 268 O VAL A 18 3.360 -9.457 -6.838 1.00 0.00 O ATOM 269 CB VAL A 18 0.667 -8.116 -5.204 1.00 0.00 C ATOM 270 CG1 VAL A 18 0.181 -7.992 -6.639 1.00 0.00 C ATOM 271 CG2 VAL A 18 -0.525 -8.452 -4.311 1.00 0.00 C ATOM 0 H VAL A 18 1.493 -8.895 -3.005 1.00 0.00 H new ATOM 0 HA VAL A 18 1.343 -10.154 -5.492 1.00 0.00 H new ATOM 0 HB VAL A 18 1.115 -7.174 -4.886 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -0.574 -7.208 -6.701 1.00 0.00 H new ATOM 0 HG12 VAL A 18 1.020 -7.740 -7.287 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -0.253 -8.939 -6.959 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -1.275 -7.666 -4.394 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -0.958 -9.402 -4.625 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -0.194 -8.529 -3.275 1.00 0.00 H new ATOM 281 N CYS A 19 3.555 -7.701 -5.538 1.00 0.00 N ATOM 282 CA CYS A 19 4.748 -7.215 -6.280 1.00 0.00 C ATOM 283 C CYS A 19 5.972 -8.043 -5.890 1.00 0.00 C ATOM 284 O CYS A 19 6.930 -8.145 -6.629 1.00 0.00 O ATOM 285 CB CYS A 19 4.980 -5.751 -5.917 1.00 0.00 C ATOM 286 SG CYS A 19 3.385 -4.903 -5.805 1.00 0.00 S ATOM 0 H CYS A 19 3.263 -7.113 -4.757 1.00 0.00 H new ATOM 0 HA CYS A 19 4.585 -7.313 -7.353 1.00 0.00 H new ATOM 0 HB2 CYS A 19 5.510 -5.679 -4.967 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.607 -5.273 -6.669 1.00 0.00 H new ATOM 291 N GLY A 20 5.941 -8.637 -4.738 1.00 0.00 N ATOM 292 CA GLY A 20 7.097 -9.464 -4.297 1.00 0.00 C ATOM 293 C GLY A 20 8.394 -8.661 -4.420 1.00 0.00 C ATOM 294 O GLY A 20 8.511 -7.567 -3.905 1.00 0.00 O ATOM 0 H GLY A 20 5.165 -8.588 -4.078 1.00 0.00 H new ATOM 0 HA2 GLY A 20 6.954 -9.782 -3.264 1.00 0.00 H new ATOM 0 HA3 GLY A 20 7.160 -10.368 -4.903 1.00 0.00 H new ATOM 298 N GLU A 21 9.372 -9.205 -5.090 1.00 0.00 N ATOM 299 CA GLU A 21 10.670 -8.488 -5.241 1.00 0.00 C ATOM 300 C GLU A 21 10.555 -7.422 -6.327 1.00 0.00 C ATOM 301 O GLU A 21 11.421 -6.584 -6.481 1.00 0.00 O ATOM 302 CB GLU A 21 11.752 -9.489 -5.638 1.00 0.00 C ATOM 303 CG GLU A 21 12.058 -10.400 -4.452 1.00 0.00 C ATOM 304 CD GLU A 21 13.227 -11.322 -4.802 1.00 0.00 C ATOM 305 OE1 GLU A 21 13.428 -11.568 -5.980 1.00 0.00 O ATOM 306 OE2 GLU A 21 13.900 -11.767 -3.887 1.00 0.00 O ATOM 0 H GLU A 21 9.328 -10.119 -5.541 1.00 0.00 H new ATOM 0 HA GLU A 21 10.928 -8.012 -4.295 1.00 0.00 H new ATOM 0 HB2 GLU A 21 11.420 -10.082 -6.490 1.00 0.00 H new ATOM 0 HB3 GLU A 21 12.654 -8.962 -5.949 1.00 0.00 H new ATOM 0 HG2 GLU A 21 12.304 -9.802 -3.575 1.00 0.00 H new ATOM 0 HG3 GLU A 21 11.178 -10.992 -4.198 1.00 0.00 H new ATOM 313 N ARG A 22 9.500 -7.447 -7.087 1.00 0.00 N ATOM 314 CA ARG A 22 9.344 -6.436 -8.167 1.00 0.00 C ATOM 315 C ARG A 22 9.390 -5.036 -7.558 1.00 0.00 C ATOM 316 O ARG A 22 9.754 -4.077 -8.210 1.00 0.00 O ATOM 317 CB ARG A 22 7.998 -6.630 -8.871 1.00 0.00 C ATOM 318 CG ARG A 22 7.863 -8.083 -9.364 1.00 0.00 C ATOM 319 CD ARG A 22 6.386 -8.412 -9.706 1.00 0.00 C ATOM 320 NE ARG A 22 6.290 -9.032 -11.072 1.00 0.00 N ATOM 321 CZ ARG A 22 6.781 -8.444 -12.132 1.00 0.00 C ATOM 322 NH1 ARG A 22 7.294 -7.248 -12.044 1.00 0.00 N ATOM 323 NH2 ARG A 22 6.733 -9.045 -13.289 1.00 0.00 N ATOM 0 H ARG A 22 8.739 -8.122 -7.008 1.00 0.00 H new ATOM 0 HA ARG A 22 10.152 -6.556 -8.889 1.00 0.00 H new ATOM 0 HB2 ARG A 22 7.183 -6.393 -8.187 1.00 0.00 H new ATOM 0 HB3 ARG A 22 7.917 -5.943 -9.713 1.00 0.00 H new ATOM 0 HG2 ARG A 22 8.487 -8.233 -10.245 1.00 0.00 H new ATOM 0 HG3 ARG A 22 8.225 -8.768 -8.597 1.00 0.00 H new ATOM 0 HD2 ARG A 22 5.977 -9.094 -8.961 1.00 0.00 H new ATOM 0 HD3 ARG A 22 5.786 -7.503 -9.669 1.00 0.00 H new ATOM 0 HE ARG A 22 5.829 -9.936 -11.175 1.00 0.00 H new ATOM 0 HH11 ARG A 22 7.314 -6.766 -11.145 1.00 0.00 H new ATOM 0 HH12 ARG A 22 7.675 -6.794 -12.874 1.00 0.00 H new ATOM 0 HH21 ARG A 22 6.313 -9.971 -13.365 1.00 0.00 H new ATOM 0 HH22 ARG A 22 7.115 -8.588 -14.117 1.00 0.00 H new ATOM 337 N GLY A 23 9.009 -4.904 -6.316 1.00 0.00 N ATOM 338 CA GLY A 23 9.018 -3.559 -5.680 1.00 0.00 C ATOM 339 C GLY A 23 7.823 -2.769 -6.205 1.00 0.00 C ATOM 340 O GLY A 23 7.325 -3.031 -7.282 1.00 0.00 O ATOM 0 H GLY A 23 8.693 -5.667 -5.718 1.00 0.00 H new ATOM 0 HA2 GLY A 23 8.964 -3.652 -4.595 1.00 0.00 H new ATOM 0 HA3 GLY A 23 9.947 -3.038 -5.909 1.00 0.00 H new ATOM 344 N PHE A 24 7.344 -1.810 -5.462 1.00 0.00 N ATOM 345 CA PHE A 24 6.174 -1.029 -5.939 1.00 0.00 C ATOM 346 C PHE A 24 6.141 0.336 -5.266 1.00 0.00 C ATOM 347 O PHE A 24 6.904 0.624 -4.366 1.00 0.00 O ATOM 348 CB PHE A 24 4.895 -1.791 -5.607 1.00 0.00 C ATOM 349 CG PHE A 24 4.691 -1.837 -4.109 1.00 0.00 C ATOM 350 CD1 PHE A 24 5.233 -2.892 -3.365 1.00 0.00 C ATOM 351 CD2 PHE A 24 3.952 -0.835 -3.465 1.00 0.00 C ATOM 352 CE1 PHE A 24 5.036 -2.946 -1.981 1.00 0.00 C ATOM 353 CE2 PHE A 24 3.758 -0.891 -2.079 1.00 0.00 C ATOM 354 CZ PHE A 24 4.298 -1.947 -1.339 1.00 0.00 C ATOM 0 H PHE A 24 7.711 -1.536 -4.551 1.00 0.00 H new ATOM 0 HA PHE A 24 6.254 -0.888 -7.017 1.00 0.00 H new ATOM 0 HB2 PHE A 24 4.041 -1.309 -6.083 1.00 0.00 H new ATOM 0 HB3 PHE A 24 4.952 -2.804 -6.005 1.00 0.00 H new ATOM 0 HD1 PHE A 24 5.803 -3.664 -3.860 1.00 0.00 H new ATOM 0 HD2 PHE A 24 3.533 -0.021 -4.037 1.00 0.00 H new ATOM 0 HE1 PHE A 24 5.454 -3.760 -1.408 1.00 0.00 H new ATOM 0 HE2 PHE A 24 3.191 -0.118 -1.582 1.00 0.00 H new ATOM 0 HZ PHE A 24 4.145 -1.991 -0.271 1.00 0.00 H new ATOM 364 N PHE A 25 5.249 1.174 -5.711 1.00 0.00 N ATOM 365 CA PHE A 25 5.114 2.542 -5.133 1.00 0.00 C ATOM 366 C PHE A 25 3.736 2.687 -4.496 1.00 0.00 C ATOM 367 O PHE A 25 2.729 2.357 -5.090 1.00 0.00 O ATOM 368 CB PHE A 25 5.251 3.575 -6.256 1.00 0.00 C ATOM 369 CG PHE A 25 4.282 3.240 -7.372 1.00 0.00 C ATOM 370 CD1 PHE A 25 2.952 3.684 -7.310 1.00 0.00 C ATOM 371 CD2 PHE A 25 4.714 2.481 -8.466 1.00 0.00 C ATOM 372 CE1 PHE A 25 2.057 3.366 -8.342 1.00 0.00 C ATOM 373 CE2 PHE A 25 3.820 2.165 -9.497 1.00 0.00 C ATOM 374 CZ PHE A 25 2.493 2.607 -9.435 1.00 0.00 C ATOM 0 H PHE A 25 4.595 0.966 -6.465 1.00 0.00 H new ATOM 0 HA PHE A 25 5.888 2.700 -4.382 1.00 0.00 H new ATOM 0 HB2 PHE A 25 5.048 4.575 -5.872 1.00 0.00 H new ATOM 0 HB3 PHE A 25 6.272 3.581 -6.636 1.00 0.00 H new ATOM 0 HD1 PHE A 25 2.618 4.271 -6.467 1.00 0.00 H new ATOM 0 HD2 PHE A 25 5.737 2.139 -8.515 1.00 0.00 H new ATOM 0 HE1 PHE A 25 1.033 3.706 -8.294 1.00 0.00 H new ATOM 0 HE2 PHE A 25 4.155 1.580 -10.341 1.00 0.00 H new ATOM 0 HZ PHE A 25 1.805 2.362 -10.231 1.00 0.00 H new ATOM 384 N TYR A 26 3.671 3.195 -3.300 1.00 0.00 N ATOM 385 CA TYR A 26 2.343 3.376 -2.664 1.00 0.00 C ATOM 386 C TYR A 26 1.653 4.535 -3.375 1.00 0.00 C ATOM 387 O TYR A 26 2.252 5.210 -4.188 1.00 0.00 O ATOM 388 CB TYR A 26 2.496 3.685 -1.167 1.00 0.00 C ATOM 389 CG TYR A 26 1.203 3.350 -0.452 1.00 0.00 C ATOM 390 CD1 TYR A 26 0.785 2.017 -0.364 1.00 0.00 C ATOM 391 CD2 TYR A 26 0.421 4.365 0.116 1.00 0.00 C ATOM 392 CE1 TYR A 26 -0.412 1.703 0.293 1.00 0.00 C ATOM 393 CE2 TYR A 26 -0.775 4.047 0.771 1.00 0.00 C ATOM 394 CZ TYR A 26 -1.190 2.717 0.860 1.00 0.00 C ATOM 395 OH TYR A 26 -2.368 2.403 1.507 1.00 0.00 O ATOM 0 H TYR A 26 4.472 3.490 -2.741 1.00 0.00 H new ATOM 0 HA TYR A 26 1.753 2.463 -2.750 1.00 0.00 H new ATOM 0 HB2 TYR A 26 3.318 3.106 -0.747 1.00 0.00 H new ATOM 0 HB3 TYR A 26 2.742 4.737 -1.024 1.00 0.00 H new ATOM 0 HD1 TYR A 26 1.384 1.232 -0.802 1.00 0.00 H new ATOM 0 HD2 TYR A 26 0.741 5.394 0.048 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -0.735 0.675 0.362 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -1.377 4.831 1.207 1.00 0.00 H new ATOM 0 HH TYR A 26 -2.785 3.223 1.844 1.00 0.00 H new ATOM 405 N THR A 27 0.407 4.774 -3.105 1.00 0.00 N ATOM 406 CA THR A 27 -0.275 5.887 -3.809 1.00 0.00 C ATOM 407 C THR A 27 0.386 7.217 -3.433 1.00 0.00 C ATOM 408 O THR A 27 1.283 7.266 -2.615 1.00 0.00 O ATOM 409 CB THR A 27 -1.753 5.911 -3.437 1.00 0.00 C ATOM 410 OG1 THR A 27 -2.366 6.990 -4.107 1.00 0.00 O ATOM 411 CG2 THR A 27 -1.917 6.079 -1.926 1.00 0.00 C ATOM 0 H THR A 27 -0.163 4.256 -2.437 1.00 0.00 H new ATOM 0 HA THR A 27 -0.188 5.738 -4.885 1.00 0.00 H new ATOM 0 HB THR A 27 -2.221 4.971 -3.731 1.00 0.00 H new ATOM 0 HG1 THR A 27 -3.319 7.018 -3.879 1.00 0.00 H new ATOM 0 HG21 THR A 27 -2.978 6.094 -1.675 1.00 0.00 H new ATOM 0 HG22 THR A 27 -1.435 5.247 -1.413 1.00 0.00 H new ATOM 0 HG23 THR A 27 -1.456 7.015 -1.612 1.00 0.00 H new ATOM 419 N ASP A 28 -0.028 8.289 -4.054 1.00 0.00 N ATOM 420 CA ASP A 28 0.595 9.617 -3.773 1.00 0.00 C ATOM 421 C ASP A 28 0.786 9.804 -2.239 1.00 0.00 C ATOM 422 O ASP A 28 -0.017 9.314 -1.471 1.00 0.00 O ATOM 423 CB ASP A 28 -0.320 10.729 -4.347 1.00 0.00 C ATOM 424 CG ASP A 28 0.443 11.584 -5.370 1.00 0.00 C ATOM 425 OD1 ASP A 28 0.619 11.120 -6.485 1.00 0.00 O ATOM 426 OD2 ASP A 28 0.837 12.683 -5.019 1.00 0.00 O ATOM 0 H ASP A 28 -0.775 8.303 -4.748 1.00 0.00 H new ATOM 0 HA ASP A 28 1.575 9.674 -4.246 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -1.194 10.280 -4.820 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -0.685 11.361 -3.537 1.00 0.00 H new ATOM 431 N PRO A 29 1.835 10.511 -1.829 1.00 0.00 N ATOM 432 CA PRO A 29 2.105 10.760 -0.391 1.00 0.00 C ATOM 433 C PRO A 29 1.181 11.867 0.145 1.00 0.00 C ATOM 434 O PRO A 29 1.192 12.181 1.318 1.00 0.00 O ATOM 435 CB PRO A 29 3.563 11.258 -0.370 1.00 0.00 C ATOM 436 CG PRO A 29 3.861 11.787 -1.793 1.00 0.00 C ATOM 437 CD PRO A 29 2.846 11.113 -2.735 1.00 0.00 C ATOM 0 HA PRO A 29 1.939 9.875 0.223 1.00 0.00 H new ATOM 0 HB2 PRO A 29 3.695 12.045 0.373 1.00 0.00 H new ATOM 0 HB3 PRO A 29 4.246 10.451 -0.104 1.00 0.00 H new ATOM 0 HG2 PRO A 29 3.764 12.872 -1.831 1.00 0.00 H new ATOM 0 HG3 PRO A 29 4.882 11.548 -2.089 1.00 0.00 H new ATOM 0 HD2 PRO A 29 2.391 11.837 -3.411 1.00 0.00 H new ATOM 0 HD3 PRO A 29 3.324 10.355 -3.355 1.00 0.00 H new ATOM 518 N ARG A 36 -6.779 7.577 -5.300 1.00 0.00 N ATOM 519 CA ARG A 36 -7.923 6.821 -4.720 1.00 0.00 C ATOM 520 C ARG A 36 -8.150 5.570 -5.564 1.00 0.00 C ATOM 521 O ARG A 36 -8.967 4.729 -5.253 1.00 0.00 O ATOM 522 CB ARG A 36 -9.182 7.695 -4.734 1.00 0.00 C ATOM 523 CG ARG A 36 -8.812 9.125 -4.336 1.00 0.00 C ATOM 524 CD ARG A 36 -10.084 9.950 -4.128 1.00 0.00 C ATOM 525 NE ARG A 36 -11.041 9.714 -5.261 1.00 0.00 N ATOM 526 CZ ARG A 36 -10.701 9.928 -6.505 1.00 0.00 C ATOM 527 NH1 ARG A 36 -9.574 10.519 -6.794 1.00 0.00 N ATOM 528 NH2 ARG A 36 -11.520 9.595 -7.465 1.00 0.00 N ATOM 0 HA ARG A 36 -7.704 6.541 -3.689 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -9.633 7.687 -5.726 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -9.924 7.294 -4.044 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -8.220 9.116 -3.421 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -8.195 9.580 -5.111 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -10.553 9.678 -3.182 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -9.834 11.009 -4.067 1.00 0.00 H new ATOM 0 HE ARG A 36 -11.982 9.378 -5.054 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -8.949 10.819 -6.046 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -9.318 10.681 -7.768 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -12.420 9.170 -7.243 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -11.260 9.760 -8.437 1.00 0.00 H new ATOM 542 N GLY A 37 -7.427 5.453 -6.639 1.00 0.00 N ATOM 543 CA GLY A 37 -7.589 4.270 -7.524 1.00 0.00 C ATOM 544 C GLY A 37 -7.064 3.010 -6.831 1.00 0.00 C ATOM 545 O GLY A 37 -7.460 1.915 -7.167 1.00 0.00 O ATOM 0 H GLY A 37 -6.727 6.129 -6.944 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -8.641 4.141 -7.780 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -7.051 4.430 -8.458 1.00 0.00 H new ATOM 549 N ILE A 38 -6.162 3.143 -5.881 1.00 0.00 N ATOM 550 CA ILE A 38 -5.614 1.926 -5.184 1.00 0.00 C ATOM 551 C ILE A 38 -6.276 1.753 -3.803 1.00 0.00 C ATOM 552 O ILE A 38 -6.799 0.703 -3.486 1.00 0.00 O ATOM 553 CB ILE A 38 -4.058 2.050 -5.064 1.00 0.00 C ATOM 554 CG1 ILE A 38 -3.359 0.698 -5.364 1.00 0.00 C ATOM 555 CG2 ILE A 38 -3.603 2.547 -3.678 1.00 0.00 C ATOM 556 CD1 ILE A 38 -4.097 -0.494 -4.723 1.00 0.00 C ATOM 0 H ILE A 38 -5.783 4.034 -5.559 1.00 0.00 H new ATOM 0 HA ILE A 38 -5.844 1.036 -5.769 1.00 0.00 H new ATOM 0 HB ILE A 38 -3.765 2.792 -5.807 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -3.303 0.551 -6.443 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -2.334 0.731 -4.993 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -2.515 2.613 -3.654 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -4.031 3.531 -3.486 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -3.941 1.849 -2.912 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -3.570 -1.418 -4.961 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -4.130 -0.363 -3.641 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -5.114 -0.545 -5.113 1.00 0.00 H new ATOM 568 N VAL A 39 -6.207 2.751 -2.964 1.00 0.00 N ATOM 569 CA VAL A 39 -6.775 2.608 -1.593 1.00 0.00 C ATOM 570 C VAL A 39 -8.284 2.354 -1.634 1.00 0.00 C ATOM 571 O VAL A 39 -8.747 1.319 -1.209 1.00 0.00 O ATOM 572 CB VAL A 39 -6.494 3.879 -0.783 1.00 0.00 C ATOM 573 CG1 VAL A 39 -6.728 3.586 0.701 1.00 0.00 C ATOM 574 CG2 VAL A 39 -5.036 4.328 -0.997 1.00 0.00 C ATOM 0 H VAL A 39 -5.783 3.656 -3.168 1.00 0.00 H new ATOM 0 HA VAL A 39 -6.298 1.749 -1.120 1.00 0.00 H new ATOM 0 HB VAL A 39 -7.161 4.675 -1.113 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -6.530 4.485 1.285 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -7.762 3.275 0.852 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -6.059 2.789 1.024 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -4.845 5.232 -0.418 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -4.360 3.538 -0.670 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -4.870 4.533 -2.055 1.00 0.00 H new ATOM 584 N GLU A 40 -9.057 3.285 -2.114 1.00 0.00 N ATOM 585 CA GLU A 40 -10.535 3.077 -2.142 1.00 0.00 C ATOM 586 C GLU A 40 -10.881 1.792 -2.899 1.00 0.00 C ATOM 587 O GLU A 40 -11.690 1.001 -2.455 1.00 0.00 O ATOM 588 CB GLU A 40 -11.210 4.263 -2.828 1.00 0.00 C ATOM 589 CG GLU A 40 -11.019 5.524 -1.982 1.00 0.00 C ATOM 590 CD GLU A 40 -11.931 6.634 -2.506 1.00 0.00 C ATOM 591 OE1 GLU A 40 -12.639 6.388 -3.469 1.00 0.00 O ATOM 592 OE2 GLU A 40 -11.907 7.713 -1.935 1.00 0.00 O ATOM 0 H GLU A 40 -8.734 4.178 -2.487 1.00 0.00 H new ATOM 0 HA GLU A 40 -10.892 2.992 -1.116 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -10.785 4.411 -3.821 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -12.273 4.061 -2.963 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -11.249 5.312 -0.938 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -9.978 5.846 -2.020 1.00 0.00 H new ATOM 599 N GLN A 41 -10.292 1.581 -4.042 1.00 0.00 N ATOM 600 CA GLN A 41 -10.610 0.352 -4.824 1.00 0.00 C ATOM 601 C GLN A 41 -10.553 -0.881 -3.921 1.00 0.00 C ATOM 602 O GLN A 41 -11.501 -1.634 -3.826 1.00 0.00 O ATOM 603 CB GLN A 41 -9.603 0.193 -5.967 1.00 0.00 C ATOM 604 CG GLN A 41 -10.120 -0.853 -6.956 1.00 0.00 C ATOM 605 CD GLN A 41 -11.275 -0.271 -7.759 1.00 0.00 C ATOM 606 OE1 GLN A 41 -11.201 0.842 -8.240 1.00 0.00 O ATOM 607 NE2 GLN A 41 -12.348 -0.986 -7.922 1.00 0.00 N ATOM 0 H GLN A 41 -9.606 2.204 -4.469 1.00 0.00 H new ATOM 0 HA GLN A 41 -11.616 0.447 -5.232 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -9.457 1.147 -6.473 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -8.633 -0.111 -5.573 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -9.318 -1.162 -7.626 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -10.449 -1.743 -6.420 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -12.405 -1.920 -7.516 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -13.133 -0.613 -8.456 1.00 0.00 H new ATOM 616 N CYS A 42 -9.444 -1.109 -3.276 1.00 0.00 N ATOM 617 CA CYS A 42 -9.323 -2.312 -2.402 1.00 0.00 C ATOM 618 C CYS A 42 -9.880 -2.038 -0.996 1.00 0.00 C ATOM 619 O CYS A 42 -10.308 -2.946 -0.311 1.00 0.00 O ATOM 620 CB CYS A 42 -7.852 -2.710 -2.308 1.00 0.00 C ATOM 621 SG CYS A 42 -7.188 -2.941 -3.973 1.00 0.00 S ATOM 0 H CYS A 42 -8.615 -0.516 -3.315 1.00 0.00 H new ATOM 0 HA CYS A 42 -9.905 -3.123 -2.839 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -7.288 -1.939 -1.783 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -7.748 -3.629 -1.732 1.00 0.00 H new ATOM 626 N CYS A 43 -9.882 -0.808 -0.549 1.00 0.00 N ATOM 627 CA CYS A 43 -10.418 -0.519 0.820 1.00 0.00 C ATOM 628 C CYS A 43 -11.938 -0.383 0.752 1.00 0.00 C ATOM 629 O CYS A 43 -12.662 -1.022 1.490 1.00 0.00 O ATOM 630 CB CYS A 43 -9.817 0.782 1.369 1.00 0.00 C ATOM 631 SG CYS A 43 -10.524 1.114 3.005 1.00 0.00 S ATOM 0 H CYS A 43 -9.540 0.003 -1.065 1.00 0.00 H new ATOM 0 HA CYS A 43 -10.147 -1.340 1.483 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -8.733 0.696 1.438 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -10.029 1.610 0.692 1.00 0.00 H new ATOM 636 N HIS A 44 -12.428 0.447 -0.125 1.00 0.00 N ATOM 637 CA HIS A 44 -13.900 0.625 -0.237 1.00 0.00 C ATOM 638 C HIS A 44 -14.521 -0.646 -0.817 1.00 0.00 C ATOM 639 O HIS A 44 -15.673 -0.949 -0.574 1.00 0.00 O ATOM 640 CB HIS A 44 -14.204 1.811 -1.155 1.00 0.00 C ATOM 641 CG HIS A 44 -15.631 2.241 -0.969 1.00 0.00 C ATOM 642 ND1 HIS A 44 -16.690 1.342 -0.993 1.00 0.00 N ATOM 643 CD2 HIS A 44 -16.187 3.472 -0.751 1.00 0.00 C ATOM 644 CE1 HIS A 44 -17.822 2.045 -0.794 1.00 0.00 C ATOM 645 NE2 HIS A 44 -17.566 3.345 -0.642 1.00 0.00 N ATOM 0 H HIS A 44 -11.872 1.010 -0.769 1.00 0.00 H new ATOM 0 HA HIS A 44 -14.321 0.817 0.750 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -13.532 2.639 -0.930 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -14.030 1.533 -2.194 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -16.623 0.334 -1.135 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -15.638 4.399 -0.675 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -18.811 1.611 -0.762 1.00 0.00 H new ATOM 653 N SER A 45 -13.766 -1.395 -1.585 1.00 0.00 N ATOM 654 CA SER A 45 -14.309 -2.655 -2.187 1.00 0.00 C ATOM 655 C SER A 45 -13.271 -3.772 -2.076 1.00 0.00 C ATOM 656 O SER A 45 -12.147 -3.557 -1.670 1.00 0.00 O ATOM 657 CB SER A 45 -14.639 -2.422 -3.660 1.00 0.00 C ATOM 658 OG SER A 45 -14.861 -3.674 -4.296 1.00 0.00 O ATOM 0 H SER A 45 -12.796 -1.188 -1.821 1.00 0.00 H new ATOM 0 HA SER A 45 -15.213 -2.943 -1.650 1.00 0.00 H new ATOM 0 HB2 SER A 45 -15.524 -1.793 -3.751 1.00 0.00 H new ATOM 0 HB3 SER A 45 -13.821 -1.893 -4.149 1.00 0.00 H new ATOM 0 HG SER A 45 -15.075 -3.527 -5.241 1.00 0.00 H new ATOM 664 N ILE A 46 -13.651 -4.967 -2.437 1.00 0.00 N ATOM 665 CA ILE A 46 -12.712 -6.123 -2.364 1.00 0.00 C ATOM 666 C ILE A 46 -12.017 -6.289 -3.722 1.00 0.00 C ATOM 667 O ILE A 46 -12.575 -6.842 -4.649 1.00 0.00 O ATOM 668 CB ILE A 46 -13.508 -7.403 -2.035 1.00 0.00 C ATOM 669 CG1 ILE A 46 -14.644 -7.101 -1.039 1.00 0.00 C ATOM 670 CG2 ILE A 46 -12.580 -8.453 -1.430 1.00 0.00 C ATOM 671 CD1 ILE A 46 -14.073 -6.634 0.305 1.00 0.00 C ATOM 0 H ILE A 46 -14.583 -5.194 -2.784 1.00 0.00 H new ATOM 0 HA ILE A 46 -11.966 -5.948 -1.588 1.00 0.00 H new ATOM 0 HB ILE A 46 -13.940 -7.780 -2.962 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -15.299 -6.332 -1.449 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -15.252 -7.993 -0.891 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -13.150 -9.353 -1.201 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -11.791 -8.695 -2.142 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -12.136 -8.062 -0.515 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -14.891 -6.426 0.995 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -13.437 -7.415 0.721 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -13.485 -5.729 0.156 1.00 0.00 H new ATOM 683 N CYS A 47 -10.804 -5.815 -3.851 1.00 0.00 N ATOM 684 CA CYS A 47 -10.079 -5.950 -5.153 1.00 0.00 C ATOM 685 C CYS A 47 -9.216 -7.215 -5.130 1.00 0.00 C ATOM 686 O CYS A 47 -8.672 -7.587 -4.109 1.00 0.00 O ATOM 687 CB CYS A 47 -9.193 -4.715 -5.378 1.00 0.00 C ATOM 688 SG CYS A 47 -7.664 -4.852 -4.415 1.00 0.00 S ATOM 0 H CYS A 47 -10.284 -5.341 -3.113 1.00 0.00 H new ATOM 0 HA CYS A 47 -10.801 -6.025 -5.966 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -8.956 -4.618 -6.437 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -9.733 -3.814 -5.088 1.00 0.00 H new ATOM 693 N SER A 48 -9.085 -7.876 -6.247 1.00 0.00 N ATOM 694 CA SER A 48 -8.256 -9.113 -6.287 1.00 0.00 C ATOM 695 C SER A 48 -6.779 -8.730 -6.396 1.00 0.00 C ATOM 696 O SER A 48 -6.437 -7.601 -6.689 1.00 0.00 O ATOM 697 CB SER A 48 -8.658 -9.963 -7.496 1.00 0.00 C ATOM 698 OG SER A 48 -8.934 -9.110 -8.600 1.00 0.00 O ATOM 0 H SER A 48 -9.516 -7.613 -7.133 1.00 0.00 H new ATOM 0 HA SER A 48 -8.416 -9.688 -5.375 1.00 0.00 H new ATOM 0 HB2 SER A 48 -7.857 -10.657 -7.750 1.00 0.00 H new ATOM 0 HB3 SER A 48 -9.536 -10.563 -7.257 1.00 0.00 H new ATOM 0 HG SER A 48 -9.190 -9.651 -9.376 1.00 0.00 H new ATOM 704 N LEU A 49 -5.902 -9.668 -6.173 1.00 0.00 N ATOM 705 CA LEU A 49 -4.449 -9.368 -6.274 1.00 0.00 C ATOM 706 C LEU A 49 -4.172 -8.819 -7.667 1.00 0.00 C ATOM 707 O LEU A 49 -3.338 -7.959 -7.863 1.00 0.00 O ATOM 708 CB LEU A 49 -3.639 -10.651 -6.059 1.00 0.00 C ATOM 709 CG LEU A 49 -4.093 -11.368 -4.775 1.00 0.00 C ATOM 710 CD1 LEU A 49 -3.050 -12.414 -4.371 1.00 0.00 C ATOM 711 CD2 LEU A 49 -4.227 -10.371 -3.626 1.00 0.00 C ATOM 0 H LEU A 49 -6.130 -10.631 -5.925 1.00 0.00 H new ATOM 0 HA LEU A 49 -4.163 -8.640 -5.515 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -3.763 -11.314 -6.915 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -2.578 -10.411 -5.992 1.00 0.00 H new ATOM 0 HG LEU A 49 -5.055 -11.840 -4.972 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -3.375 -12.919 -3.462 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -2.938 -13.145 -5.172 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -2.093 -11.923 -4.191 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -4.549 -10.894 -2.726 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -3.264 -9.894 -3.444 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -4.964 -9.612 -3.887 1.00 0.00 H new ATOM 723 N TYR A 50 -4.889 -9.313 -8.631 1.00 0.00 N ATOM 724 CA TYR A 50 -4.728 -8.855 -10.025 1.00 0.00 C ATOM 725 C TYR A 50 -4.624 -7.336 -10.064 1.00 0.00 C ATOM 726 O TYR A 50 -3.669 -6.770 -10.559 1.00 0.00 O ATOM 727 CB TYR A 50 -5.974 -9.303 -10.788 1.00 0.00 C ATOM 728 CG TYR A 50 -5.655 -9.417 -12.239 1.00 0.00 C ATOM 729 CD1 TYR A 50 -5.053 -10.574 -12.699 1.00 0.00 C ATOM 730 CD2 TYR A 50 -5.960 -8.374 -13.107 1.00 0.00 C ATOM 731 CE1 TYR A 50 -4.744 -10.707 -14.055 1.00 0.00 C ATOM 732 CE2 TYR A 50 -5.657 -8.494 -14.466 1.00 0.00 C ATOM 733 CZ TYR A 50 -5.047 -9.664 -14.944 1.00 0.00 C ATOM 734 OH TYR A 50 -4.745 -9.789 -16.284 1.00 0.00 O ATOM 0 H TYR A 50 -5.598 -10.035 -8.503 1.00 0.00 H new ATOM 0 HA TYR A 50 -3.823 -9.271 -10.468 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -6.322 -10.262 -10.405 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -6.782 -8.587 -10.638 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -4.822 -11.374 -12.011 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -6.429 -7.476 -12.733 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -4.274 -11.609 -14.418 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -5.892 -7.689 -15.146 1.00 0.00 H new ATOM 0 HH TYR A 50 -5.022 -8.978 -16.759 1.00 0.00 H new ATOM 744 N GLN A 51 -5.613 -6.682 -9.545 1.00 0.00 N ATOM 745 CA GLN A 51 -5.601 -5.195 -9.543 1.00 0.00 C ATOM 746 C GLN A 51 -4.383 -4.714 -8.773 1.00 0.00 C ATOM 747 O GLN A 51 -3.692 -3.804 -9.186 1.00 0.00 O ATOM 748 CB GLN A 51 -6.874 -4.676 -8.882 1.00 0.00 C ATOM 749 CG GLN A 51 -8.061 -5.518 -9.359 1.00 0.00 C ATOM 750 CD GLN A 51 -9.369 -4.834 -8.974 1.00 0.00 C ATOM 751 OE1 GLN A 51 -10.194 -5.408 -8.293 1.00 0.00 O ATOM 752 NE2 GLN A 51 -9.591 -3.621 -9.386 1.00 0.00 N ATOM 0 H GLN A 51 -6.435 -7.110 -9.119 1.00 0.00 H new ATOM 0 HA GLN A 51 -5.557 -4.821 -10.566 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -6.785 -4.731 -7.797 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -7.030 -3.627 -9.136 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -8.014 -5.650 -10.440 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -8.015 -6.512 -8.914 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -8.896 -3.141 -9.958 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -10.460 -3.149 -9.137 1.00 0.00 H new ATOM 761 N LEU A 52 -4.103 -5.326 -7.661 1.00 0.00 N ATOM 762 CA LEU A 52 -2.917 -4.905 -6.885 1.00 0.00 C ATOM 763 C LEU A 52 -1.687 -5.131 -7.747 1.00 0.00 C ATOM 764 O LEU A 52 -0.712 -4.409 -7.674 1.00 0.00 O ATOM 765 CB LEU A 52 -2.820 -5.728 -5.606 1.00 0.00 C ATOM 766 CG LEU A 52 -4.023 -5.426 -4.702 1.00 0.00 C ATOM 767 CD1 LEU A 52 -3.881 -6.236 -3.427 1.00 0.00 C ATOM 768 CD2 LEU A 52 -4.071 -3.930 -4.347 1.00 0.00 C ATOM 0 H LEU A 52 -4.642 -6.094 -7.260 1.00 0.00 H new ATOM 0 HA LEU A 52 -2.994 -3.853 -6.611 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -2.792 -6.791 -5.847 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -1.893 -5.496 -5.083 1.00 0.00 H new ATOM 0 HG LEU A 52 -4.942 -5.689 -5.226 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -4.728 -6.034 -2.771 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -3.856 -7.298 -3.671 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -2.956 -5.959 -2.921 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -4.931 -3.736 -3.706 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -3.157 -3.651 -3.823 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -4.160 -3.342 -5.260 1.00 0.00 H new ATOM 780 N GLU A 53 -1.740 -6.131 -8.576 1.00 0.00 N ATOM 781 CA GLU A 53 -0.598 -6.427 -9.472 1.00 0.00 C ATOM 782 C GLU A 53 -0.527 -5.316 -10.524 1.00 0.00 C ATOM 783 O GLU A 53 0.415 -5.213 -11.284 1.00 0.00 O ATOM 784 CB GLU A 53 -0.830 -7.814 -10.130 1.00 0.00 C ATOM 785 CG GLU A 53 0.418 -8.719 -9.997 1.00 0.00 C ATOM 786 CD GLU A 53 0.456 -9.732 -11.148 1.00 0.00 C ATOM 787 OE1 GLU A 53 -0.297 -10.690 -11.093 1.00 0.00 O ATOM 788 OE2 GLU A 53 1.238 -9.530 -12.062 1.00 0.00 O ATOM 0 H GLU A 53 -2.536 -6.762 -8.671 1.00 0.00 H new ATOM 0 HA GLU A 53 0.345 -6.461 -8.926 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -1.686 -8.301 -9.663 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -1.075 -7.682 -11.184 1.00 0.00 H new ATOM 0 HG2 GLU A 53 1.322 -8.110 -10.008 1.00 0.00 H new ATOM 0 HG3 GLU A 53 0.398 -9.243 -9.041 1.00 0.00 H new ATOM 795 N ASN A 54 -1.534 -4.489 -10.562 1.00 0.00 N ATOM 796 CA ASN A 54 -1.569 -3.377 -11.547 1.00 0.00 C ATOM 797 C ASN A 54 -0.619 -2.263 -11.098 1.00 0.00 C ATOM 798 O ASN A 54 -0.092 -1.523 -11.905 1.00 0.00 O ATOM 799 CB ASN A 54 -3.007 -2.839 -11.627 1.00 0.00 C ATOM 800 CG ASN A 54 -3.227 -2.113 -12.954 1.00 0.00 C ATOM 801 OD1 ASN A 54 -2.305 -1.564 -13.523 1.00 0.00 O ATOM 802 ND2 ASN A 54 -4.425 -2.088 -13.471 1.00 0.00 N ATOM 0 H ASN A 54 -2.344 -4.539 -9.944 1.00 0.00 H new ATOM 0 HA ASN A 54 -1.253 -3.734 -12.527 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -3.716 -3.661 -11.532 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -3.195 -2.159 -10.796 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -4.589 -1.607 -14.355 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -5.197 -2.550 -12.991 1.00 0.00 H new ATOM 809 N TYR A 55 -0.404 -2.135 -9.813 1.00 0.00 N ATOM 810 CA TYR A 55 0.505 -1.066 -9.294 1.00 0.00 C ATOM 811 C TYR A 55 1.857 -1.670 -8.911 1.00 0.00 C ATOM 812 O TYR A 55 2.701 -1.003 -8.346 1.00 0.00 O ATOM 813 CB TYR A 55 -0.134 -0.427 -8.060 1.00 0.00 C ATOM 814 CG TYR A 55 -1.598 -0.206 -8.321 1.00 0.00 C ATOM 815 CD1 TYR A 55 -2.498 -1.245 -8.109 1.00 0.00 C ATOM 816 CD2 TYR A 55 -2.050 1.032 -8.777 1.00 0.00 C ATOM 817 CE1 TYR A 55 -3.867 -1.054 -8.351 1.00 0.00 C ATOM 818 CE2 TYR A 55 -3.414 1.231 -9.021 1.00 0.00 C ATOM 819 CZ TYR A 55 -4.324 0.187 -8.807 1.00 0.00 C ATOM 820 OH TYR A 55 -5.668 0.383 -9.048 1.00 0.00 O ATOM 0 H TYR A 55 -0.821 -2.729 -9.096 1.00 0.00 H new ATOM 0 HA TYR A 55 0.659 -0.313 -10.067 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -0.000 -1.072 -7.191 1.00 0.00 H new ATOM 0 HB3 TYR A 55 0.354 0.520 -7.832 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -2.142 -2.202 -7.757 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -1.348 1.836 -8.942 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -4.565 -1.862 -8.186 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -3.765 2.189 -9.374 1.00 0.00 H new ATOM 0 HH TYR A 55 -6.063 0.889 -8.307 1.00 0.00 H new ATOM 830 N CYS A 56 2.077 -2.923 -9.205 1.00 0.00 N ATOM 831 CA CYS A 56 3.383 -3.541 -8.843 1.00 0.00 C ATOM 832 C CYS A 56 4.445 -3.117 -9.859 1.00 0.00 C ATOM 833 O CYS A 56 4.440 -3.547 -10.994 1.00 0.00 O ATOM 834 CB CYS A 56 3.255 -5.064 -8.843 1.00 0.00 C ATOM 835 SG CYS A 56 2.329 -5.596 -7.380 1.00 0.00 S ATOM 0 H CYS A 56 1.415 -3.540 -9.676 1.00 0.00 H new ATOM 0 HA CYS A 56 3.675 -3.207 -7.847 1.00 0.00 H new ATOM 0 HB2 CYS A 56 2.747 -5.396 -9.748 1.00 0.00 H new ATOM 0 HB3 CYS A 56 4.244 -5.522 -8.846 1.00 0.00 H new ATOM 840 N ASN A 57 5.358 -2.274 -9.457 1.00 0.00 N ATOM 841 CA ASN A 57 6.420 -1.820 -10.397 1.00 0.00 C ATOM 842 C ASN A 57 5.776 -1.330 -11.697 1.00 0.00 C ATOM 843 O ASN A 57 6.513 -0.979 -12.604 1.00 0.00 O ATOM 844 CB ASN A 57 7.363 -2.985 -10.701 1.00 0.00 C ATOM 845 CG ASN A 57 8.446 -2.529 -11.681 1.00 0.00 C ATOM 846 OD1 ASN A 57 9.010 -3.332 -12.397 1.00 0.00 O ATOM 847 ND2 ASN A 57 8.763 -1.264 -11.745 1.00 0.00 N ATOM 848 OXT ASN A 57 4.558 -1.314 -11.763 1.00 0.00 O ATOM 0 H ASN A 57 5.413 -1.881 -8.518 1.00 0.00 H new ATOM 0 HA ASN A 57 6.984 -1.005 -9.943 1.00 0.00 H new ATOM 0 HB2 ASN A 57 7.821 -3.345 -9.780 1.00 0.00 H new ATOM 0 HB3 ASN A 57 6.803 -3.818 -11.125 1.00 0.00 H new ATOM 0 HD21 ASN A 57 9.483 -0.951 -12.396 1.00 0.00 H new ATOM 0 HD22 ASN A 57 8.290 -0.589 -11.144 1.00 0.00 H new