USER MOD reduce.3.24.130724 H: found=0, std=0, add=374, rem=0, adj=12 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+ -178:sc= -1.35! (180deg=-0.267) USER MOD Set 1.2: A 4 GLN :FLIP amide:sc= -1.4! C(o=-13!,f=-2.7!) USER MOD Single : A 3 ASN : amide:sc= -0.789 K(o=-0.79,f=-3.3) USER MOD Single : A 5 HIS :FLIP no HD1:sc= -0.157 F(o=-1.8!,f=-0.16) 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= -0.243 USER MOD Single : A 41 GLN : amide:sc= -0.141 K(o=-0.14,f=-1) USER MOD Single : A 44 HIS : no HE2:sc= -1.13! C(o=-1.1!,f=-6.7!) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot -91:sc= 0.0447 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 GLN : amide:sc= -1.16 K(o=-1.2,f=-2.2) USER MOD Single : A 54 ASN : amide:sc= 0 K(o=0,f=-0.57) USER MOD Single : A 55 TYR OH : rot 102:sc= 0.353 USER MOD Single : A 57 ASN : amide:sc= -1.5! C(o=-1.5!,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -5.701 -12.642 2.570 1.00 0.00 N ATOM 2 CA PHE A 1 -5.482 -11.775 1.377 1.00 0.00 C ATOM 3 C PHE A 1 -6.385 -12.266 0.242 1.00 0.00 C ATOM 4 O PHE A 1 -6.047 -12.170 -0.921 1.00 0.00 O ATOM 5 CB PHE A 1 -4.012 -11.884 0.952 1.00 0.00 C ATOM 6 CG PHE A 1 -3.565 -10.769 0.033 1.00 0.00 C ATOM 7 CD1 PHE A 1 -4.461 -9.860 -0.549 1.00 0.00 C ATOM 8 CD2 PHE A 1 -2.200 -10.657 -0.237 1.00 0.00 C ATOM 9 CE1 PHE A 1 -3.980 -8.860 -1.386 1.00 0.00 C ATOM 10 CE2 PHE A 1 -1.724 -9.654 -1.071 1.00 0.00 C ATOM 11 CZ PHE A 1 -2.610 -8.754 -1.648 1.00 0.00 C ATOM 0 H1 PHE A 1 -5.118 -12.299 3.360 1.00 0.00 H new ATOM 0 H2 PHE A 1 -6.705 -12.612 2.841 1.00 0.00 H new ATOM 0 H3 PHE A 1 -5.433 -13.621 2.342 1.00 0.00 H new ATOM 0 HA PHE A 1 -5.718 -10.737 1.610 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -3.384 -11.884 1.843 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -3.856 -12.840 0.452 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -5.519 -9.937 -0.348 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -1.508 -11.357 0.207 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -4.668 -8.160 -1.837 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -0.666 -9.574 -1.271 1.00 0.00 H new ATOM 0 HZ PHE A 1 -2.242 -7.974 -2.298 1.00 0.00 H new ATOM 23 N VAL A 2 -7.522 -12.815 0.578 1.00 0.00 N ATOM 24 CA VAL A 2 -8.450 -13.346 -0.467 1.00 0.00 C ATOM 25 C VAL A 2 -9.574 -12.338 -0.754 1.00 0.00 C ATOM 26 O VAL A 2 -9.449 -11.478 -1.603 1.00 0.00 O ATOM 27 CB VAL A 2 -9.053 -14.661 0.061 1.00 0.00 C ATOM 28 CG1 VAL A 2 -8.102 -15.827 -0.239 1.00 0.00 C ATOM 29 CG2 VAL A 2 -9.259 -14.557 1.583 1.00 0.00 C ATOM 0 H VAL A 2 -7.851 -12.920 1.538 1.00 0.00 H new ATOM 0 HA VAL A 2 -7.905 -13.517 -1.395 1.00 0.00 H new ATOM 0 HB VAL A 2 -10.010 -14.837 -0.430 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.534 -16.755 0.137 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.952 -15.907 -1.316 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -7.143 -15.649 0.249 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -9.686 -15.488 1.957 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -8.300 -14.377 2.069 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -9.937 -13.733 1.803 1.00 0.00 H new ATOM 39 N ASN A 3 -10.675 -12.456 -0.058 1.00 0.00 N ATOM 40 CA ASN A 3 -11.836 -11.532 -0.276 1.00 0.00 C ATOM 41 C ASN A 3 -11.900 -10.508 0.852 1.00 0.00 C ATOM 42 O ASN A 3 -12.954 -10.004 1.189 1.00 0.00 O ATOM 43 CB ASN A 3 -13.136 -12.339 -0.305 1.00 0.00 C ATOM 44 CG ASN A 3 -12.977 -13.535 -1.242 1.00 0.00 C ATOM 45 OD1 ASN A 3 -12.254 -14.464 -0.947 1.00 0.00 O ATOM 46 ND2 ASN A 3 -13.632 -13.550 -2.367 1.00 0.00 N ATOM 0 H ASN A 3 -10.824 -13.162 0.663 1.00 0.00 H new ATOM 0 HA ASN A 3 -11.707 -11.014 -1.226 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -13.385 -12.682 0.699 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -13.960 -11.709 -0.640 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -13.538 -14.343 -3.001 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -14.239 -12.769 -2.614 1.00 0.00 H new ATOM 53 N GLN A 4 -10.786 -10.207 1.450 1.00 0.00 N ATOM 54 CA GLN A 4 -10.773 -9.224 2.572 1.00 0.00 C ATOM 55 C GLN A 4 -10.430 -7.833 2.028 1.00 0.00 C ATOM 56 O GLN A 4 -9.914 -7.683 0.938 1.00 0.00 O ATOM 57 CB GLN A 4 -9.731 -9.661 3.617 1.00 0.00 C ATOM 58 CG GLN A 4 -8.602 -10.451 2.941 1.00 0.00 C ATOM 59 CD GLN A 4 -7.545 -10.828 3.980 1.00 0.00 C ATOM 60 OE1 GLN A 4 -7.379 -12.085 4.290 1.00 0.00 O flip ATOM 61 NE2 GLN A 4 -6.865 -9.973 4.512 1.00 0.00 N flip ATOM 0 H GLN A 4 -9.876 -10.600 1.211 1.00 0.00 H new ATOM 0 HA GLN A 4 -11.755 -9.185 3.043 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -9.321 -8.786 4.121 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -10.207 -10.275 4.382 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -9.003 -11.350 2.473 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -8.151 -9.854 2.149 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -6.997 -8.991 4.268 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -6.162 -10.237 5.203 1.00 0.00 H new ATOM 70 N HIS A 5 -10.741 -6.815 2.784 1.00 0.00 N ATOM 71 CA HIS A 5 -10.474 -5.418 2.335 1.00 0.00 C ATOM 72 C HIS A 5 -9.109 -4.941 2.841 1.00 0.00 C ATOM 73 O HIS A 5 -8.761 -5.119 3.992 1.00 0.00 O ATOM 74 CB HIS A 5 -11.562 -4.506 2.902 1.00 0.00 C ATOM 75 CG HIS A 5 -11.754 -4.809 4.362 1.00 0.00 C ATOM 76 ND1 HIS A 5 -12.502 -5.760 5.012 1.00 0.00 N flip ATOM 77 CD2 HIS A 5 -11.120 -4.078 5.359 1.00 0.00 C flip ATOM 78 CE1 HIS A 5 -12.333 -5.621 6.384 1.00 0.00 C flip ATOM 79 NE2 HIS A 5 -11.494 -4.597 6.544 1.00 0.00 N flip ATOM 0 H HIS A 5 -11.174 -6.893 3.704 1.00 0.00 H new ATOM 0 HA HIS A 5 -10.474 -5.387 1.245 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -11.282 -3.461 2.770 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -12.497 -4.656 2.362 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -10.449 -3.245 5.211 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -12.787 -6.219 7.160 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -11.176 -4.251 7.449 1.00 0.00 H new ATOM 87 N LEU A 6 -8.343 -4.322 1.983 1.00 0.00 N ATOM 88 CA LEU A 6 -7.000 -3.805 2.385 1.00 0.00 C ATOM 89 C LEU A 6 -7.125 -2.307 2.678 1.00 0.00 C ATOM 90 O LEU A 6 -7.663 -1.557 1.891 1.00 0.00 O ATOM 91 CB LEU A 6 -6.008 -4.006 1.221 1.00 0.00 C ATOM 92 CG LEU A 6 -5.260 -5.363 1.304 1.00 0.00 C ATOM 93 CD1 LEU A 6 -6.123 -6.473 1.922 1.00 0.00 C ATOM 94 CD2 LEU A 6 -4.850 -5.788 -0.110 1.00 0.00 C ATOM 0 H LEU A 6 -8.593 -4.150 1.009 1.00 0.00 H new ATOM 0 HA LEU A 6 -6.643 -4.337 3.267 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.547 -3.949 0.275 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -5.281 -3.194 1.223 1.00 0.00 H new ATOM 0 HG LEU A 6 -4.391 -5.222 1.946 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.552 -7.401 1.957 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.413 -6.188 2.933 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -7.017 -6.619 1.315 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.323 -6.741 -0.065 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -5.740 -5.894 -0.730 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.195 -5.031 -0.542 1.00 0.00 H new ATOM 106 N CYS A 7 -6.617 -1.863 3.794 1.00 0.00 N ATOM 107 CA CYS A 7 -6.695 -0.411 4.126 1.00 0.00 C ATOM 108 C CYS A 7 -5.452 -0.007 4.929 1.00 0.00 C ATOM 109 O CYS A 7 -5.143 -0.586 5.950 1.00 0.00 O ATOM 110 CB CYS A 7 -7.974 -0.148 4.938 1.00 0.00 C ATOM 111 SG CYS A 7 -8.666 1.464 4.481 1.00 0.00 S ATOM 0 H CYS A 7 -6.151 -2.443 4.492 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.729 0.183 3.213 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -8.704 -0.935 4.750 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -7.750 -0.170 6.005 1.00 0.00 H new ATOM 116 N GLY A 8 -4.742 0.985 4.471 1.00 0.00 N ATOM 117 CA GLY A 8 -3.519 1.428 5.203 1.00 0.00 C ATOM 118 C GLY A 8 -2.402 0.390 5.031 1.00 0.00 C ATOM 119 O GLY A 8 -2.312 -0.279 4.020 1.00 0.00 O ATOM 0 H GLY A 8 -4.954 1.509 3.622 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.189 2.396 4.825 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.746 1.559 6.261 1.00 0.00 H new ATOM 123 N SER A 9 -1.545 0.258 6.011 1.00 0.00 N ATOM 124 CA SER A 9 -0.424 -0.727 5.911 1.00 0.00 C ATOM 125 C SER A 9 -0.940 -2.063 5.370 1.00 0.00 C ATOM 126 O SER A 9 -0.234 -2.775 4.684 1.00 0.00 O ATOM 127 CB SER A 9 0.186 -0.944 7.296 1.00 0.00 C ATOM 128 OG SER A 9 0.797 0.262 7.734 1.00 0.00 O ATOM 0 H SER A 9 -1.573 0.792 6.880 1.00 0.00 H new ATOM 0 HA SER A 9 0.332 -0.336 5.230 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.586 -1.251 8.002 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.923 -1.746 7.260 1.00 0.00 H new ATOM 0 HG SER A 9 1.188 0.127 8.623 1.00 0.00 H new ATOM 134 N ASP A 10 -2.165 -2.411 5.665 1.00 0.00 N ATOM 135 CA ASP A 10 -2.715 -3.701 5.157 1.00 0.00 C ATOM 136 C ASP A 10 -2.414 -3.811 3.661 1.00 0.00 C ATOM 137 O ASP A 10 -1.894 -4.803 3.190 1.00 0.00 O ATOM 138 CB ASP A 10 -4.232 -3.722 5.389 1.00 0.00 C ATOM 139 CG ASP A 10 -4.533 -4.146 6.829 1.00 0.00 C ATOM 140 OD1 ASP A 10 -4.641 -5.338 7.064 1.00 0.00 O ATOM 141 OD2 ASP A 10 -4.651 -3.272 7.672 1.00 0.00 O ATOM 0 H ASP A 10 -2.807 -1.859 6.234 1.00 0.00 H new ATOM 0 HA ASP A 10 -2.259 -4.541 5.681 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -4.652 -2.735 5.196 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -4.706 -4.412 4.691 1.00 0.00 H new ATOM 146 N LEU A 11 -2.737 -2.793 2.915 1.00 0.00 N ATOM 147 CA LEU A 11 -2.470 -2.826 1.452 1.00 0.00 C ATOM 148 C LEU A 11 -0.977 -3.069 1.210 1.00 0.00 C ATOM 149 O LEU A 11 -0.593 -3.985 0.510 1.00 0.00 O ATOM 150 CB LEU A 11 -2.880 -1.482 0.824 1.00 0.00 C ATOM 151 CG LEU A 11 -2.436 -1.422 -0.645 1.00 0.00 C ATOM 152 CD1 LEU A 11 -2.905 -2.663 -1.390 1.00 0.00 C ATOM 153 CD2 LEU A 11 -3.043 -0.193 -1.323 1.00 0.00 C ATOM 0 H LEU A 11 -3.175 -1.938 3.257 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.047 -3.630 0.996 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -3.961 -1.357 0.890 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.430 -0.660 1.381 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.348 -1.366 -0.671 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.583 -2.607 -2.430 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.476 -3.550 -0.925 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -3.993 -2.722 -1.350 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.724 -0.157 -2.365 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.130 -0.253 -1.279 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.708 0.708 -0.810 1.00 0.00 H new ATOM 165 N VAL A 12 -0.134 -2.248 1.774 1.00 0.00 N ATOM 166 CA VAL A 12 1.335 -2.421 1.568 1.00 0.00 C ATOM 167 C VAL A 12 1.720 -3.890 1.749 1.00 0.00 C ATOM 168 O VAL A 12 2.140 -4.549 0.820 1.00 0.00 O ATOM 169 CB VAL A 12 2.097 -1.575 2.591 1.00 0.00 C ATOM 170 CG1 VAL A 12 3.588 -1.557 2.237 1.00 0.00 C ATOM 171 CG2 VAL A 12 1.556 -0.145 2.575 1.00 0.00 C ATOM 0 H VAL A 12 -0.398 -1.463 2.370 1.00 0.00 H new ATOM 0 HA VAL A 12 1.591 -2.102 0.558 1.00 0.00 H new ATOM 0 HB VAL A 12 1.965 -2.005 3.584 1.00 0.00 H new ATOM 0 HG11 VAL A 12 4.128 -0.954 2.967 1.00 0.00 H new ATOM 0 HG12 VAL A 12 3.977 -2.575 2.248 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.721 -1.129 1.243 1.00 0.00 H new ATOM 0 HG21 VAL A 12 2.099 0.457 3.304 1.00 0.00 H new ATOM 0 HG22 VAL A 12 1.687 0.282 1.581 1.00 0.00 H new ATOM 0 HG23 VAL A 12 0.496 -0.154 2.829 1.00 0.00 H new ATOM 181 N GLU A 13 1.588 -4.406 2.940 1.00 0.00 N ATOM 182 CA GLU A 13 1.955 -5.831 3.178 1.00 0.00 C ATOM 183 C GLU A 13 1.339 -6.702 2.088 1.00 0.00 C ATOM 184 O GLU A 13 1.867 -7.735 1.737 1.00 0.00 O ATOM 185 CB GLU A 13 1.427 -6.274 4.541 1.00 0.00 C ATOM 186 CG GLU A 13 2.048 -5.407 5.638 1.00 0.00 C ATOM 187 CD GLU A 13 1.629 -5.940 7.009 1.00 0.00 C ATOM 188 OE1 GLU A 13 1.763 -7.134 7.225 1.00 0.00 O ATOM 189 OE2 GLU A 13 1.181 -5.146 7.819 1.00 0.00 O ATOM 0 H GLU A 13 1.242 -3.904 3.758 1.00 0.00 H new ATOM 0 HA GLU A 13 3.040 -5.934 3.158 1.00 0.00 H new ATOM 0 HB2 GLU A 13 0.341 -6.188 4.567 1.00 0.00 H new ATOM 0 HB3 GLU A 13 1.668 -7.323 4.712 1.00 0.00 H new ATOM 0 HG2 GLU A 13 3.134 -5.414 5.550 1.00 0.00 H new ATOM 0 HG3 GLU A 13 1.725 -4.372 5.524 1.00 0.00 H new ATOM 196 N ALA A 14 0.226 -6.292 1.546 1.00 0.00 N ATOM 197 CA ALA A 14 -0.418 -7.100 0.477 1.00 0.00 C ATOM 198 C ALA A 14 0.311 -6.854 -0.850 1.00 0.00 C ATOM 199 O ALA A 14 0.765 -7.779 -1.491 1.00 0.00 O ATOM 200 CB ALA A 14 -1.909 -6.720 0.378 1.00 0.00 C ATOM 0 H ALA A 14 -0.264 -5.433 1.798 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.352 -8.162 0.712 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.384 -7.311 -0.405 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.399 -6.919 1.331 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -1.999 -5.661 0.138 1.00 0.00 H new ATOM 206 N LEU A 15 0.445 -5.625 -1.275 1.00 0.00 N ATOM 207 CA LEU A 15 1.161 -5.389 -2.560 1.00 0.00 C ATOM 208 C LEU A 15 2.509 -6.118 -2.513 1.00 0.00 C ATOM 209 O LEU A 15 2.989 -6.625 -3.507 1.00 0.00 O ATOM 210 CB LEU A 15 1.419 -3.892 -2.785 1.00 0.00 C ATOM 211 CG LEU A 15 0.133 -3.173 -3.253 1.00 0.00 C ATOM 212 CD1 LEU A 15 0.218 -1.675 -2.922 1.00 0.00 C ATOM 213 CD2 LEU A 15 -0.028 -3.313 -4.772 1.00 0.00 C ATOM 0 H LEU A 15 0.098 -4.792 -0.799 1.00 0.00 H new ATOM 0 HA LEU A 15 0.542 -5.762 -3.376 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.778 -3.438 -1.861 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.204 -3.762 -3.530 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.715 -3.627 -2.741 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.692 -1.177 -3.255 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.329 -1.546 -1.845 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.078 -1.238 -3.430 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.937 -2.803 -5.090 1.00 0.00 H new ATOM 0 HD22 LEU A 15 0.832 -2.867 -5.272 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -0.094 -4.369 -5.035 1.00 0.00 H new ATOM 225 N TYR A 16 3.128 -6.160 -1.363 1.00 0.00 N ATOM 226 CA TYR A 16 4.448 -6.841 -1.250 1.00 0.00 C ATOM 227 C TYR A 16 4.386 -8.237 -1.885 1.00 0.00 C ATOM 228 O TYR A 16 5.227 -8.586 -2.687 1.00 0.00 O ATOM 229 CB TYR A 16 4.845 -6.937 0.223 1.00 0.00 C ATOM 230 CG TYR A 16 6.140 -7.708 0.347 1.00 0.00 C ATOM 231 CD1 TYR A 16 7.314 -7.204 -0.228 1.00 0.00 C ATOM 232 CD2 TYR A 16 6.167 -8.925 1.035 1.00 0.00 C ATOM 233 CE1 TYR A 16 8.513 -7.919 -0.112 1.00 0.00 C ATOM 234 CE2 TYR A 16 7.364 -9.640 1.151 1.00 0.00 C ATOM 235 CZ TYR A 16 8.537 -9.138 0.577 1.00 0.00 C ATOM 236 OH TYR A 16 9.718 -9.843 0.691 1.00 0.00 O ATOM 0 H TYR A 16 2.775 -5.752 -0.497 1.00 0.00 H new ATOM 0 HA TYR A 16 5.200 -6.260 -1.784 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.962 -5.939 0.645 1.00 0.00 H new ATOM 0 HB3 TYR A 16 4.058 -7.433 0.791 1.00 0.00 H new ATOM 0 HD1 TYR A 16 7.295 -6.265 -0.760 1.00 0.00 H new ATOM 0 HD2 TYR A 16 5.262 -9.314 1.478 1.00 0.00 H new ATOM 0 HE1 TYR A 16 9.419 -7.530 -0.554 1.00 0.00 H new ATOM 0 HE2 TYR A 16 7.383 -10.579 1.684 1.00 0.00 H new ATOM 0 HH TYR A 16 9.560 -10.666 1.200 1.00 0.00 H new ATOM 246 N LEU A 17 3.405 -9.039 -1.557 1.00 0.00 N ATOM 247 CA LEU A 17 3.334 -10.393 -2.184 1.00 0.00 C ATOM 248 C LEU A 17 2.998 -10.227 -3.662 1.00 0.00 C ATOM 249 O LEU A 17 3.642 -10.779 -4.531 1.00 0.00 O ATOM 250 CB LEU A 17 2.225 -11.240 -1.554 1.00 0.00 C ATOM 251 CG LEU A 17 2.445 -11.417 -0.045 1.00 0.00 C ATOM 252 CD1 LEU A 17 2.157 -10.100 0.697 1.00 0.00 C ATOM 253 CD2 LEU A 17 1.506 -12.524 0.468 1.00 0.00 C ATOM 0 H LEU A 17 2.662 -8.820 -0.894 1.00 0.00 H new ATOM 0 HA LEU A 17 4.294 -10.887 -2.036 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.259 -10.766 -1.729 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.193 -12.217 -2.036 1.00 0.00 H new ATOM 0 HG LEU A 17 3.483 -11.695 0.140 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.317 -10.242 1.766 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.826 -9.322 0.330 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.123 -9.802 0.522 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.654 -12.659 1.540 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.471 -12.241 0.277 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.728 -13.458 -0.049 1.00 0.00 H new ATOM 265 N VAL A 18 1.974 -9.472 -3.941 1.00 0.00 N ATOM 266 CA VAL A 18 1.554 -9.259 -5.350 1.00 0.00 C ATOM 267 C VAL A 18 2.751 -8.827 -6.196 1.00 0.00 C ATOM 268 O VAL A 18 3.102 -9.462 -7.170 1.00 0.00 O ATOM 269 CB VAL A 18 0.496 -8.157 -5.392 1.00 0.00 C ATOM 270 CG1 VAL A 18 0.015 -7.965 -6.813 1.00 0.00 C ATOM 271 CG2 VAL A 18 -0.696 -8.531 -4.525 1.00 0.00 C ATOM 0 H VAL A 18 1.405 -8.989 -3.245 1.00 0.00 H new ATOM 0 HA VAL A 18 1.150 -10.190 -5.747 1.00 0.00 H new ATOM 0 HB VAL A 18 0.945 -7.237 -5.018 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -0.739 -7.179 -6.839 1.00 0.00 H new ATOM 0 HG12 VAL A 18 0.856 -7.682 -7.447 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -0.419 -8.896 -7.179 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -1.440 -7.735 -4.566 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -1.136 -9.458 -4.892 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -0.368 -8.668 -3.495 1.00 0.00 H new ATOM 281 N CYS A 19 3.363 -7.736 -5.839 1.00 0.00 N ATOM 282 CA CYS A 19 4.522 -7.236 -6.626 1.00 0.00 C ATOM 283 C CYS A 19 5.761 -8.073 -6.309 1.00 0.00 C ATOM 284 O CYS A 19 6.683 -8.164 -7.094 1.00 0.00 O ATOM 285 CB CYS A 19 4.778 -5.778 -6.251 1.00 0.00 C ATOM 286 SG CYS A 19 3.203 -4.889 -6.138 1.00 0.00 S ATOM 0 H CYS A 19 3.110 -7.166 -5.032 1.00 0.00 H new ATOM 0 HA CYS A 19 4.306 -7.313 -7.692 1.00 0.00 H new ATOM 0 HB2 CYS A 19 5.305 -5.725 -5.299 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.419 -5.308 -6.997 1.00 0.00 H new ATOM 291 N GLY A 20 5.783 -8.693 -5.167 1.00 0.00 N ATOM 292 CA GLY A 20 6.954 -9.534 -4.797 1.00 0.00 C ATOM 293 C GLY A 20 8.243 -8.716 -4.897 1.00 0.00 C ATOM 294 O GLY A 20 8.326 -7.604 -4.415 1.00 0.00 O ATOM 0 H GLY A 20 5.039 -8.655 -4.470 1.00 0.00 H new ATOM 0 HA2 GLY A 20 6.833 -9.913 -3.782 1.00 0.00 H new ATOM 0 HA3 GLY A 20 7.012 -10.400 -5.456 1.00 0.00 H new ATOM 298 N GLU A 21 9.254 -9.269 -5.511 1.00 0.00 N ATOM 299 CA GLU A 21 10.548 -8.540 -5.635 1.00 0.00 C ATOM 300 C GLU A 21 10.435 -7.441 -6.689 1.00 0.00 C ATOM 301 O GLU A 21 11.288 -6.582 -6.793 1.00 0.00 O ATOM 302 CB GLU A 21 11.640 -9.522 -6.058 1.00 0.00 C ATOM 303 CG GLU A 21 11.918 -10.497 -4.915 1.00 0.00 C ATOM 304 CD GLU A 21 13.158 -11.331 -5.243 1.00 0.00 C ATOM 305 OE1 GLU A 21 13.173 -11.943 -6.299 1.00 0.00 O ATOM 306 OE2 GLU A 21 14.070 -11.344 -4.434 1.00 0.00 O ATOM 0 H GLU A 21 9.239 -10.197 -5.933 1.00 0.00 H new ATOM 0 HA GLU A 21 10.796 -8.092 -4.673 1.00 0.00 H new ATOM 0 HB2 GLU A 21 11.328 -10.068 -6.948 1.00 0.00 H new ATOM 0 HB3 GLU A 21 12.550 -8.981 -6.318 1.00 0.00 H new ATOM 0 HG2 GLU A 21 12.071 -9.949 -3.985 1.00 0.00 H new ATOM 0 HG3 GLU A 21 11.058 -11.149 -4.763 1.00 0.00 H new ATOM 313 N ARG A 22 9.399 -7.460 -7.476 1.00 0.00 N ATOM 314 CA ARG A 22 9.255 -6.414 -8.522 1.00 0.00 C ATOM 315 C ARG A 22 9.298 -5.037 -7.866 1.00 0.00 C ATOM 316 O ARG A 22 9.665 -4.056 -8.481 1.00 0.00 O ATOM 317 CB ARG A 22 7.916 -6.581 -9.244 1.00 0.00 C ATOM 318 CG ARG A 22 7.782 -8.016 -9.785 1.00 0.00 C ATOM 319 CD ARG A 22 6.311 -8.321 -10.169 1.00 0.00 C ATOM 320 NE ARG A 22 6.241 -8.899 -11.556 1.00 0.00 N ATOM 321 CZ ARG A 22 6.761 -8.283 -12.585 1.00 0.00 C ATOM 322 NH1 ARG A 22 7.278 -7.093 -12.450 1.00 0.00 N ATOM 323 NH2 ARG A 22 6.738 -8.849 -13.761 1.00 0.00 N ATOM 0 H ARG A 22 8.649 -8.151 -7.441 1.00 0.00 H new ATOM 0 HA ARG A 22 10.069 -6.511 -9.240 1.00 0.00 H new ATOM 0 HB2 ARG A 22 7.096 -6.364 -8.560 1.00 0.00 H new ATOM 0 HB3 ARG A 22 7.845 -5.867 -10.064 1.00 0.00 H new ATOM 0 HG2 ARG A 22 8.424 -8.143 -10.656 1.00 0.00 H new ATOM 0 HG3 ARG A 22 8.122 -8.727 -9.032 1.00 0.00 H new ATOM 0 HD2 ARG A 22 5.879 -9.021 -9.454 1.00 0.00 H new ATOM 0 HD3 ARG A 22 5.718 -7.408 -10.118 1.00 0.00 H new ATOM 0 HE ARG A 22 5.775 -9.795 -11.697 1.00 0.00 H new ATOM 0 HH11 ARG A 22 7.278 -6.638 -11.537 1.00 0.00 H new ATOM 0 HH12 ARG A 22 7.682 -6.618 -13.257 1.00 0.00 H new ATOM 0 HH21 ARG A 22 6.315 -9.770 -13.876 1.00 0.00 H new ATOM 0 HH22 ARG A 22 7.143 -8.370 -14.565 1.00 0.00 H new ATOM 337 N GLY A 23 8.913 -4.952 -6.622 1.00 0.00 N ATOM 338 CA GLY A 23 8.920 -3.634 -5.936 1.00 0.00 C ATOM 339 C GLY A 23 7.727 -2.823 -6.435 1.00 0.00 C ATOM 340 O GLY A 23 7.223 -3.054 -7.517 1.00 0.00 O ATOM 0 H GLY A 23 8.595 -5.737 -6.054 1.00 0.00 H new ATOM 0 HA2 GLY A 23 8.862 -3.769 -4.856 1.00 0.00 H new ATOM 0 HA3 GLY A 23 9.851 -3.105 -6.141 1.00 0.00 H new ATOM 344 N PHE A 24 7.260 -1.882 -5.665 1.00 0.00 N ATOM 345 CA PHE A 24 6.094 -1.078 -6.112 1.00 0.00 C ATOM 346 C PHE A 24 6.082 0.267 -5.399 1.00 0.00 C ATOM 347 O PHE A 24 6.858 0.518 -4.498 1.00 0.00 O ATOM 348 CB PHE A 24 4.808 -1.835 -5.790 1.00 0.00 C ATOM 349 CG PHE A 24 4.626 -1.928 -4.292 1.00 0.00 C ATOM 350 CD1 PHE A 24 5.167 -3.012 -3.591 1.00 0.00 C ATOM 351 CD2 PHE A 24 3.913 -0.935 -3.603 1.00 0.00 C ATOM 352 CE1 PHE A 24 4.993 -3.108 -2.207 1.00 0.00 C ATOM 353 CE2 PHE A 24 3.742 -1.034 -2.216 1.00 0.00 C ATOM 354 CZ PHE A 24 4.280 -2.120 -1.520 1.00 0.00 C ATOM 0 H PHE A 24 7.635 -1.636 -4.749 1.00 0.00 H new ATOM 0 HA PHE A 24 6.165 -0.910 -7.187 1.00 0.00 H new ATOM 0 HB2 PHE A 24 3.954 -1.326 -6.238 1.00 0.00 H new ATOM 0 HB3 PHE A 24 4.846 -2.835 -6.223 1.00 0.00 H new ATOM 0 HD1 PHE A 24 5.719 -3.775 -4.120 1.00 0.00 H new ATOM 0 HD2 PHE A 24 3.497 -0.096 -4.141 1.00 0.00 H new ATOM 0 HE1 PHE A 24 5.410 -3.946 -1.668 1.00 0.00 H new ATOM 0 HE2 PHE A 24 3.194 -0.270 -1.684 1.00 0.00 H new ATOM 0 HZ PHE A 24 4.145 -2.196 -0.451 1.00 0.00 H new ATOM 364 N PHE A 25 5.197 1.131 -5.809 1.00 0.00 N ATOM 365 CA PHE A 25 5.088 2.483 -5.187 1.00 0.00 C ATOM 366 C PHE A 25 3.731 2.622 -4.505 1.00 0.00 C ATOM 367 O PHE A 25 2.705 2.305 -5.073 1.00 0.00 O ATOM 368 CB PHE A 25 5.201 3.549 -6.282 1.00 0.00 C ATOM 369 CG PHE A 25 4.197 3.256 -7.377 1.00 0.00 C ATOM 370 CD1 PHE A 25 2.871 3.701 -7.258 1.00 0.00 C ATOM 371 CD2 PHE A 25 4.591 2.533 -8.509 1.00 0.00 C ATOM 372 CE1 PHE A 25 1.942 3.421 -8.272 1.00 0.00 C ATOM 373 CE2 PHE A 25 3.665 2.255 -9.522 1.00 0.00 C ATOM 374 CZ PHE A 25 2.341 2.698 -9.403 1.00 0.00 C ATOM 0 H PHE A 25 4.532 0.956 -6.562 1.00 0.00 H new ATOM 0 HA PHE A 25 5.884 2.611 -4.454 1.00 0.00 H new ATOM 0 HB2 PHE A 25 5.019 4.538 -5.862 1.00 0.00 H new ATOM 0 HB3 PHE A 25 6.211 3.558 -6.693 1.00 0.00 H new ATOM 0 HD1 PHE A 25 2.565 4.259 -6.385 1.00 0.00 H new ATOM 0 HD2 PHE A 25 5.611 2.189 -8.601 1.00 0.00 H new ATOM 0 HE1 PHE A 25 0.921 3.762 -8.180 1.00 0.00 H new ATOM 0 HE2 PHE A 25 3.972 1.699 -10.396 1.00 0.00 H new ATOM 0 HZ PHE A 25 1.627 2.482 -10.184 1.00 0.00 H new ATOM 384 N TYR A 26 3.706 3.113 -3.300 1.00 0.00 N ATOM 385 CA TYR A 26 2.401 3.292 -2.617 1.00 0.00 C ATOM 386 C TYR A 26 1.699 4.472 -3.282 1.00 0.00 C ATOM 387 O TYR A 26 2.276 5.152 -4.107 1.00 0.00 O ATOM 388 CB TYR A 26 2.604 3.566 -1.119 1.00 0.00 C ATOM 389 CG TYR A 26 1.331 3.222 -0.373 1.00 0.00 C ATOM 390 CD1 TYR A 26 0.899 1.893 -0.317 1.00 0.00 C ATOM 391 CD2 TYR A 26 0.580 4.227 0.251 1.00 0.00 C ATOM 392 CE1 TYR A 26 -0.282 1.571 0.364 1.00 0.00 C ATOM 393 CE2 TYR A 26 -0.599 3.902 0.932 1.00 0.00 C ATOM 394 CZ TYR A 26 -1.028 2.574 0.989 1.00 0.00 C ATOM 395 OH TYR A 26 -2.191 2.253 1.659 1.00 0.00 O ATOM 0 H TYR A 26 4.526 3.396 -2.763 1.00 0.00 H new ATOM 0 HA TYR A 26 1.800 2.387 -2.703 1.00 0.00 H new ATOM 0 HB2 TYR A 26 3.435 2.972 -0.738 1.00 0.00 H new ATOM 0 HB3 TYR A 26 2.861 4.613 -0.960 1.00 0.00 H new ATOM 0 HD1 TYR A 26 1.475 1.116 -0.798 1.00 0.00 H new ATOM 0 HD2 TYR A 26 0.911 5.254 0.206 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -0.617 0.545 0.406 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -1.177 4.678 1.413 1.00 0.00 H new ATOM 0 HH TYR A 26 -2.586 3.066 2.037 1.00 0.00 H new ATOM 405 N THR A 27 0.467 4.722 -2.960 1.00 0.00 N ATOM 406 CA THR A 27 -0.226 5.856 -3.621 1.00 0.00 C ATOM 407 C THR A 27 0.472 7.171 -3.258 1.00 0.00 C ATOM 408 O THR A 27 1.406 7.195 -2.482 1.00 0.00 O ATOM 409 CB THR A 27 -1.688 5.897 -3.187 1.00 0.00 C ATOM 410 OG1 THR A 27 -2.314 6.990 -3.824 1.00 0.00 O ATOM 411 CG2 THR A 27 -1.788 6.055 -1.670 1.00 0.00 C ATOM 0 H THR A 27 -0.085 4.200 -2.279 1.00 0.00 H new ATOM 0 HA THR A 27 -0.186 5.721 -4.702 1.00 0.00 H new ATOM 0 HB THR A 27 -2.180 4.966 -3.468 1.00 0.00 H new ATOM 0 HG1 THR A 27 -3.256 7.029 -3.556 1.00 0.00 H new ATOM 0 HG21 THR A 27 -2.837 6.083 -1.375 1.00 0.00 H new ATOM 0 HG22 THR A 27 -1.297 5.213 -1.183 1.00 0.00 H new ATOM 0 HG23 THR A 27 -1.302 6.983 -1.368 1.00 0.00 H new ATOM 419 N ASP A 28 0.048 8.257 -3.850 1.00 0.00 N ATOM 420 CA ASP A 28 0.708 9.570 -3.583 1.00 0.00 C ATOM 421 C ASP A 28 0.973 9.739 -2.059 1.00 0.00 C ATOM 422 O ASP A 28 0.191 9.266 -1.259 1.00 0.00 O ATOM 423 CB ASP A 28 -0.211 10.706 -4.102 1.00 0.00 C ATOM 424 CG ASP A 28 0.529 11.575 -5.130 1.00 0.00 C ATOM 425 OD1 ASP A 28 1.101 11.013 -6.050 1.00 0.00 O ATOM 426 OD2 ASP A 28 0.509 12.785 -4.977 1.00 0.00 O ATOM 0 H ASP A 28 -0.730 8.291 -4.509 1.00 0.00 H new ATOM 0 HA ASP A 28 1.667 9.612 -4.100 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -1.105 10.279 -4.556 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -0.542 11.324 -3.267 1.00 0.00 H new ATOM 431 N PRO A 29 2.056 10.418 -1.693 1.00 0.00 N ATOM 432 CA PRO A 29 2.394 10.651 -0.268 1.00 0.00 C ATOM 433 C PRO A 29 1.519 11.776 0.311 1.00 0.00 C ATOM 434 O PRO A 29 1.585 12.082 1.485 1.00 0.00 O ATOM 435 CB PRO A 29 3.863 11.113 -0.306 1.00 0.00 C ATOM 436 CG PRO A 29 4.116 11.639 -1.739 1.00 0.00 C ATOM 437 CD PRO A 29 3.041 11.000 -2.639 1.00 0.00 C ATOM 0 HA PRO A 29 2.235 9.766 0.349 1.00 0.00 H new ATOM 0 HB2 PRO A 29 4.044 11.894 0.432 1.00 0.00 H new ATOM 0 HB3 PRO A 29 4.536 10.289 -0.070 1.00 0.00 H new ATOM 0 HG2 PRO A 29 4.050 12.727 -1.770 1.00 0.00 H new ATOM 0 HG3 PRO A 29 5.116 11.370 -2.079 1.00 0.00 H new ATOM 0 HD2 PRO A 29 2.576 11.742 -3.288 1.00 0.00 H new ATOM 0 HD3 PRO A 29 3.470 10.234 -3.285 1.00 0.00 H new ATOM 518 N ARG A 36 -6.762 7.681 -4.884 1.00 0.00 N ATOM 519 CA ARG A 36 -7.904 6.932 -4.296 1.00 0.00 C ATOM 520 C ARG A 36 -8.190 5.707 -5.168 1.00 0.00 C ATOM 521 O ARG A 36 -9.076 4.925 -4.891 1.00 0.00 O ATOM 522 CB ARG A 36 -9.137 7.841 -4.252 1.00 0.00 C ATOM 523 CG ARG A 36 -9.167 8.716 -5.510 1.00 0.00 C ATOM 524 CD ARG A 36 -10.582 9.257 -5.734 1.00 0.00 C ATOM 525 NE ARG A 36 -10.576 10.205 -6.884 1.00 0.00 N ATOM 526 CZ ARG A 36 -11.701 10.570 -7.436 1.00 0.00 C ATOM 527 NH1 ARG A 36 -12.833 10.111 -6.977 1.00 0.00 N ATOM 528 NH2 ARG A 36 -11.694 11.397 -8.446 1.00 0.00 N ATOM 0 HA ARG A 36 -7.662 6.611 -3.283 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -10.044 7.240 -4.192 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -9.110 8.467 -3.360 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -8.464 9.543 -5.406 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -8.849 8.135 -6.376 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -11.270 8.435 -5.930 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -10.936 9.761 -4.835 1.00 0.00 H new ATOM 0 HE ARG A 36 -9.692 10.569 -7.240 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -12.839 9.467 -6.186 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -13.712 10.397 -7.409 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -10.809 11.758 -8.804 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -12.573 11.682 -8.878 1.00 0.00 H new ATOM 542 N GLY A 37 -7.446 5.544 -6.228 1.00 0.00 N ATOM 543 CA GLY A 37 -7.672 4.384 -7.129 1.00 0.00 C ATOM 544 C GLY A 37 -7.126 3.102 -6.495 1.00 0.00 C ATOM 545 O GLY A 37 -7.540 2.019 -6.847 1.00 0.00 O ATOM 0 H GLY A 37 -6.689 6.168 -6.508 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -8.738 4.273 -7.329 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -7.184 4.560 -8.088 1.00 0.00 H new ATOM 549 N ILE A 38 -6.189 3.204 -5.576 1.00 0.00 N ATOM 550 CA ILE A 38 -5.623 1.966 -4.935 1.00 0.00 C ATOM 551 C ILE A 38 -6.237 1.761 -3.537 1.00 0.00 C ATOM 552 O ILE A 38 -6.754 0.705 -3.228 1.00 0.00 O ATOM 553 CB ILE A 38 -4.063 2.079 -4.869 1.00 0.00 C ATOM 554 CG1 ILE A 38 -3.381 0.730 -5.224 1.00 0.00 C ATOM 555 CG2 ILE A 38 -3.558 2.542 -3.488 1.00 0.00 C ATOM 556 CD1 ILE A 38 -4.108 -0.474 -4.596 1.00 0.00 C ATOM 0 H ILE A 38 -5.794 4.084 -5.244 1.00 0.00 H new ATOM 0 HA ILE A 38 -5.877 1.092 -5.535 1.00 0.00 H new ATOM 0 HB ILE A 38 -3.792 2.835 -5.606 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -3.356 0.612 -6.307 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -2.347 0.747 -4.881 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -2.470 2.603 -3.500 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -3.974 3.523 -3.259 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -3.873 1.828 -2.727 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -3.594 -1.394 -4.873 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -4.110 -0.372 -3.511 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -5.135 -0.509 -4.959 1.00 0.00 H new ATOM 568 N VAL A 39 -6.137 2.738 -2.678 1.00 0.00 N ATOM 569 CA VAL A 39 -6.661 2.567 -1.293 1.00 0.00 C ATOM 570 C VAL A 39 -8.172 2.335 -1.297 1.00 0.00 C ATOM 571 O VAL A 39 -8.640 1.295 -0.893 1.00 0.00 O ATOM 572 CB VAL A 39 -6.338 3.813 -0.460 1.00 0.00 C ATOM 573 CG1 VAL A 39 -6.505 3.480 1.025 1.00 0.00 C ATOM 574 CG2 VAL A 39 -4.891 4.267 -0.730 1.00 0.00 C ATOM 0 H VAL A 39 -5.716 3.646 -2.875 1.00 0.00 H new ATOM 0 HA VAL A 39 -6.180 1.692 -0.855 1.00 0.00 H new ATOM 0 HB VAL A 39 -7.017 4.619 -0.736 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -6.277 4.362 1.624 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -7.532 3.169 1.215 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -5.825 2.672 1.295 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -4.670 5.153 -0.134 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -4.202 3.467 -0.460 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -4.775 4.503 -1.788 1.00 0.00 H new ATOM 584 N GLU A 40 -8.940 3.293 -1.729 1.00 0.00 N ATOM 585 CA GLU A 40 -10.421 3.112 -1.724 1.00 0.00 C ATOM 586 C GLU A 40 -10.807 1.845 -2.491 1.00 0.00 C ATOM 587 O GLU A 40 -11.583 1.038 -2.020 1.00 0.00 O ATOM 588 CB GLU A 40 -11.085 4.324 -2.376 1.00 0.00 C ATOM 589 CG GLU A 40 -10.600 5.603 -1.687 1.00 0.00 C ATOM 590 CD GLU A 40 -11.494 6.778 -2.089 1.00 0.00 C ATOM 591 OE1 GLU A 40 -12.597 6.531 -2.549 1.00 0.00 O ATOM 592 OE2 GLU A 40 -11.061 7.908 -1.928 1.00 0.00 O ATOM 0 H GLU A 40 -8.611 4.191 -2.084 1.00 0.00 H new ATOM 0 HA GLU A 40 -10.760 3.016 -0.692 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -10.844 4.357 -3.439 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -12.169 4.244 -2.297 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -10.618 5.474 -0.605 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -9.566 5.808 -1.966 1.00 0.00 H new ATOM 599 N GLN A 41 -10.286 1.667 -3.672 1.00 0.00 N ATOM 600 CA GLN A 41 -10.642 0.458 -4.469 1.00 0.00 C ATOM 601 C GLN A 41 -10.571 -0.796 -3.598 1.00 0.00 C ATOM 602 O GLN A 41 -11.526 -1.537 -3.482 1.00 0.00 O ATOM 603 CB GLN A 41 -9.671 0.311 -5.644 1.00 0.00 C ATOM 604 CG GLN A 41 -10.225 -0.710 -6.639 1.00 0.00 C ATOM 605 CD GLN A 41 -11.381 -0.095 -7.416 1.00 0.00 C ATOM 606 OE1 GLN A 41 -11.336 1.060 -7.792 1.00 0.00 O ATOM 607 NE2 GLN A 41 -12.425 -0.827 -7.673 1.00 0.00 N ATOM 0 H GLN A 41 -9.629 2.305 -4.121 1.00 0.00 H new ATOM 0 HA GLN A 41 -11.659 0.575 -4.842 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -9.530 1.274 -6.135 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -8.693 -0.010 -5.284 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -9.440 -1.026 -7.326 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -10.563 -1.601 -6.110 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -12.459 -1.796 -7.356 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -13.210 -0.432 -8.192 1.00 0.00 H new ATOM 616 N CYS A 42 -9.440 -1.057 -3.006 1.00 0.00 N ATOM 617 CA CYS A 42 -9.303 -2.283 -2.168 1.00 0.00 C ATOM 618 C CYS A 42 -9.806 -2.039 -0.736 1.00 0.00 C ATOM 619 O CYS A 42 -10.228 -2.958 -0.063 1.00 0.00 O ATOM 620 CB CYS A 42 -7.835 -2.699 -2.140 1.00 0.00 C ATOM 621 SG CYS A 42 -7.246 -2.917 -3.835 1.00 0.00 S ATOM 0 H CYS A 42 -8.604 -0.476 -3.065 1.00 0.00 H new ATOM 0 HA CYS A 42 -9.911 -3.076 -2.603 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -7.240 -1.941 -1.630 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -7.718 -3.627 -1.580 1.00 0.00 H new ATOM 626 N CYS A 43 -9.774 -0.821 -0.258 1.00 0.00 N ATOM 627 CA CYS A 43 -10.264 -0.562 1.133 1.00 0.00 C ATOM 628 C CYS A 43 -11.783 -0.407 1.111 1.00 0.00 C ATOM 629 O CYS A 43 -12.495 -1.043 1.863 1.00 0.00 O ATOM 630 CB CYS A 43 -9.632 0.718 1.699 1.00 0.00 C ATOM 631 SG CYS A 43 -10.288 1.015 3.362 1.00 0.00 S ATOM 0 H CYS A 43 -9.434 -0.002 -0.763 1.00 0.00 H new ATOM 0 HA CYS A 43 -9.982 -1.403 1.767 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -8.547 0.618 1.735 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -9.853 1.566 1.050 1.00 0.00 H new ATOM 636 N HIS A 44 -12.285 0.437 0.253 1.00 0.00 N ATOM 637 CA HIS A 44 -13.757 0.637 0.180 1.00 0.00 C ATOM 638 C HIS A 44 -14.410 -0.586 -0.465 1.00 0.00 C ATOM 639 O HIS A 44 -15.563 -0.884 -0.220 1.00 0.00 O ATOM 640 CB HIS A 44 -14.059 1.878 -0.661 1.00 0.00 C ATOM 641 CG HIS A 44 -15.515 2.222 -0.541 1.00 0.00 C ATOM 642 ND1 HIS A 44 -16.521 1.282 -0.725 1.00 0.00 N ATOM 643 CD2 HIS A 44 -16.149 3.401 -0.259 1.00 0.00 C ATOM 644 CE1 HIS A 44 -17.699 1.911 -0.552 1.00 0.00 C ATOM 645 NE2 HIS A 44 -17.524 3.201 -0.267 1.00 0.00 N ATOM 0 H HIS A 44 -11.738 0.997 -0.401 1.00 0.00 H new ATOM 0 HA HIS A 44 -14.155 0.771 1.186 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -13.448 2.716 -0.325 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -13.803 1.694 -1.704 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -16.391 0.296 -0.950 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -15.657 4.342 -0.061 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -18.663 1.431 -0.634 1.00 0.00 H new ATOM 653 N SER A 45 -13.683 -1.298 -1.293 1.00 0.00 N ATOM 654 CA SER A 45 -14.262 -2.509 -1.963 1.00 0.00 C ATOM 655 C SER A 45 -13.244 -3.652 -1.940 1.00 0.00 C ATOM 656 O SER A 45 -12.057 -3.438 -1.798 1.00 0.00 O ATOM 657 CB SER A 45 -14.615 -2.164 -3.413 1.00 0.00 C ATOM 658 OG SER A 45 -15.201 -0.869 -3.457 1.00 0.00 O ATOM 0 H SER A 45 -12.713 -1.094 -1.535 1.00 0.00 H new ATOM 0 HA SER A 45 -15.161 -2.822 -1.432 1.00 0.00 H new ATOM 0 HB2 SER A 45 -13.720 -2.192 -4.034 1.00 0.00 H new ATOM 0 HB3 SER A 45 -15.307 -2.903 -3.817 1.00 0.00 H new ATOM 0 HG SER A 45 -15.427 -0.644 -4.384 1.00 0.00 H new ATOM 664 N ILE A 46 -13.703 -4.866 -2.083 1.00 0.00 N ATOM 665 CA ILE A 46 -12.774 -6.028 -2.076 1.00 0.00 C ATOM 666 C ILE A 46 -12.140 -6.174 -3.464 1.00 0.00 C ATOM 667 O ILE A 46 -12.739 -6.715 -4.373 1.00 0.00 O ATOM 668 CB ILE A 46 -13.567 -7.300 -1.738 1.00 0.00 C ATOM 669 CG1 ILE A 46 -14.589 -7.011 -0.627 1.00 0.00 C ATOM 670 CG2 ILE A 46 -12.618 -8.401 -1.272 1.00 0.00 C ATOM 671 CD1 ILE A 46 -13.880 -6.499 0.632 1.00 0.00 C ATOM 0 H ILE A 46 -14.688 -5.102 -2.205 1.00 0.00 H new ATOM 0 HA ILE A 46 -11.991 -5.875 -1.333 1.00 0.00 H new ATOM 0 HB ILE A 46 -14.092 -7.627 -2.635 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -15.311 -6.271 -0.972 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -15.148 -7.917 -0.394 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -13.190 -9.298 -1.035 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -11.904 -8.625 -2.064 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -12.082 -8.067 -0.384 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -14.618 -6.299 1.409 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -13.176 -7.253 0.985 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -13.341 -5.581 0.398 1.00 0.00 H new ATOM 683 N CYS A 47 -10.933 -5.699 -3.640 1.00 0.00 N ATOM 684 CA CYS A 47 -10.269 -5.816 -4.975 1.00 0.00 C ATOM 685 C CYS A 47 -9.441 -7.102 -5.023 1.00 0.00 C ATOM 686 O CYS A 47 -8.936 -7.565 -4.019 1.00 0.00 O ATOM 687 CB CYS A 47 -9.357 -4.601 -5.206 1.00 0.00 C ATOM 688 SG CYS A 47 -7.801 -4.803 -4.297 1.00 0.00 S ATOM 0 H CYS A 47 -10.379 -5.236 -2.919 1.00 0.00 H new ATOM 0 HA CYS A 47 -11.028 -5.847 -5.757 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -9.152 -4.488 -6.271 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -9.861 -3.691 -4.880 1.00 0.00 H new ATOM 693 N SER A 48 -9.296 -7.682 -6.183 1.00 0.00 N ATOM 694 CA SER A 48 -8.499 -8.935 -6.297 1.00 0.00 C ATOM 695 C SER A 48 -7.015 -8.582 -6.423 1.00 0.00 C ATOM 696 O SER A 48 -6.654 -7.450 -6.675 1.00 0.00 O ATOM 697 CB SER A 48 -8.949 -9.716 -7.537 1.00 0.00 C ATOM 698 OG SER A 48 -9.241 -8.802 -8.586 1.00 0.00 O ATOM 0 H SER A 48 -9.696 -7.341 -7.057 1.00 0.00 H new ATOM 0 HA SER A 48 -8.653 -9.548 -5.409 1.00 0.00 H new ATOM 0 HB2 SER A 48 -8.167 -10.408 -7.849 1.00 0.00 H new ATOM 0 HB3 SER A 48 -9.830 -10.314 -7.304 1.00 0.00 H new ATOM 0 HG SER A 48 -10.189 -8.556 -8.551 1.00 0.00 H new ATOM 704 N LEU A 49 -6.157 -9.548 -6.261 1.00 0.00 N ATOM 705 CA LEU A 49 -4.699 -9.279 -6.385 1.00 0.00 C ATOM 706 C LEU A 49 -4.441 -8.698 -7.768 1.00 0.00 C ATOM 707 O LEU A 49 -3.581 -7.863 -7.966 1.00 0.00 O ATOM 708 CB LEU A 49 -3.918 -10.589 -6.231 1.00 0.00 C ATOM 709 CG LEU A 49 -4.341 -11.326 -4.949 1.00 0.00 C ATOM 710 CD1 LEU A 49 -3.321 -12.421 -4.624 1.00 0.00 C ATOM 711 CD2 LEU A 49 -4.390 -10.360 -3.767 1.00 0.00 C ATOM 0 H LEU A 49 -6.403 -10.515 -6.048 1.00 0.00 H new ATOM 0 HA LEU A 49 -4.378 -8.581 -5.612 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -4.093 -11.227 -7.098 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -2.849 -10.379 -6.200 1.00 0.00 H new ATOM 0 HG LEU A 49 -5.328 -11.757 -5.115 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -3.623 -12.942 -3.715 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -3.273 -13.131 -5.450 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -2.339 -11.971 -4.475 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -4.691 -10.899 -2.869 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -3.404 -9.922 -3.614 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -5.110 -9.568 -3.974 1.00 0.00 H new ATOM 723 N TYR A 50 -5.203 -9.140 -8.723 1.00 0.00 N ATOM 724 CA TYR A 50 -5.069 -8.652 -10.109 1.00 0.00 C ATOM 725 C TYR A 50 -4.905 -7.139 -10.114 1.00 0.00 C ATOM 726 O TYR A 50 -3.940 -6.599 -10.618 1.00 0.00 O ATOM 727 CB TYR A 50 -6.356 -9.030 -10.841 1.00 0.00 C ATOM 728 CG TYR A 50 -6.088 -9.135 -12.302 1.00 0.00 C ATOM 729 CD1 TYR A 50 -5.546 -10.309 -12.798 1.00 0.00 C ATOM 730 CD2 TYR A 50 -6.382 -8.070 -13.146 1.00 0.00 C ATOM 731 CE1 TYR A 50 -5.288 -10.434 -14.165 1.00 0.00 C ATOM 732 CE2 TYR A 50 -6.130 -8.182 -14.516 1.00 0.00 C ATOM 733 CZ TYR A 50 -5.582 -9.368 -15.029 1.00 0.00 C ATOM 734 OH TYR A 50 -5.331 -9.486 -16.382 1.00 0.00 O ATOM 0 H TYR A 50 -5.933 -9.840 -8.591 1.00 0.00 H new ATOM 0 HA TYR A 50 -4.197 -9.092 -10.592 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -6.737 -9.978 -10.462 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -7.125 -8.281 -10.655 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -5.323 -11.127 -12.129 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -6.803 -7.160 -12.745 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -4.864 -11.347 -14.555 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -6.356 -7.359 -15.178 1.00 0.00 H new ATOM 0 HH TYR A 50 -5.593 -8.658 -16.837 1.00 0.00 H new ATOM 744 N GLN A 51 -5.855 -6.460 -9.556 1.00 0.00 N ATOM 745 CA GLN A 51 -5.783 -4.976 -9.520 1.00 0.00 C ATOM 746 C GLN A 51 -4.529 -4.559 -8.767 1.00 0.00 C ATOM 747 O GLN A 51 -3.815 -3.665 -9.174 1.00 0.00 O ATOM 748 CB GLN A 51 -7.018 -4.422 -8.816 1.00 0.00 C ATOM 749 CG GLN A 51 -8.254 -5.186 -9.299 1.00 0.00 C ATOM 750 CD GLN A 51 -9.516 -4.450 -8.860 1.00 0.00 C ATOM 751 OE1 GLN A 51 -10.371 -5.015 -8.207 1.00 0.00 O ATOM 752 NE2 GLN A 51 -9.668 -3.203 -9.196 1.00 0.00 N ATOM 0 H GLN A 51 -6.683 -6.866 -9.120 1.00 0.00 H new ATOM 0 HA GLN A 51 -5.747 -4.582 -10.536 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -6.912 -4.522 -7.736 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -7.127 -3.358 -9.028 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -8.235 -5.279 -10.385 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -8.251 -6.197 -8.892 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -8.949 -2.731 -9.744 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -10.506 -2.697 -8.911 1.00 0.00 H new ATOM 761 N LEU A 52 -4.246 -5.210 -7.679 1.00 0.00 N ATOM 762 CA LEU A 52 -3.027 -4.854 -6.918 1.00 0.00 C ATOM 763 C LEU A 52 -1.823 -5.098 -7.815 1.00 0.00 C ATOM 764 O LEU A 52 -0.792 -4.467 -7.691 1.00 0.00 O ATOM 765 CB LEU A 52 -2.934 -5.718 -5.667 1.00 0.00 C ATOM 766 CG LEU A 52 -4.105 -5.402 -4.726 1.00 0.00 C ATOM 767 CD1 LEU A 52 -3.958 -6.247 -3.474 1.00 0.00 C ATOM 768 CD2 LEU A 52 -4.103 -3.914 -4.331 1.00 0.00 C ATOM 0 H LEU A 52 -4.803 -5.969 -7.287 1.00 0.00 H new ATOM 0 HA LEU A 52 -3.059 -3.808 -6.613 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -2.951 -6.773 -5.941 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -1.988 -5.536 -5.158 1.00 0.00 H new ATOM 0 HG LEU A 52 -5.042 -5.624 -5.236 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -4.782 -6.035 -2.793 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -3.972 -7.303 -3.744 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -3.013 -6.011 -2.984 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -4.942 -3.713 -3.664 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -3.169 -3.674 -3.822 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -4.197 -3.300 -5.227 1.00 0.00 H new ATOM 780 N GLU A 53 -1.966 -6.007 -8.733 1.00 0.00 N ATOM 781 CA GLU A 53 -0.862 -6.314 -9.674 1.00 0.00 C ATOM 782 C GLU A 53 -0.787 -5.180 -10.702 1.00 0.00 C ATOM 783 O GLU A 53 0.122 -5.102 -11.504 1.00 0.00 O ATOM 784 CB GLU A 53 -1.164 -7.674 -10.353 1.00 0.00 C ATOM 785 CG GLU A 53 0.076 -8.579 -10.360 1.00 0.00 C ATOM 786 CD GLU A 53 1.114 -8.022 -11.336 1.00 0.00 C ATOM 787 OE1 GLU A 53 0.729 -7.657 -12.435 1.00 0.00 O ATOM 788 OE2 GLU A 53 2.276 -7.970 -10.968 1.00 0.00 O ATOM 0 H GLU A 53 -2.813 -6.557 -8.872 1.00 0.00 H new ATOM 0 HA GLU A 53 0.098 -6.389 -9.163 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -1.978 -8.173 -9.828 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -1.500 -7.506 -11.376 1.00 0.00 H new ATOM 0 HG2 GLU A 53 0.500 -8.639 -9.358 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -0.203 -9.592 -10.649 1.00 0.00 H new ATOM 795 N ASN A 54 -1.754 -4.309 -10.674 1.00 0.00 N ATOM 796 CA ASN A 54 -1.787 -3.174 -11.633 1.00 0.00 C ATOM 797 C ASN A 54 -0.835 -2.066 -11.167 1.00 0.00 C ATOM 798 O ASN A 54 -0.346 -1.286 -11.960 1.00 0.00 O ATOM 799 CB ASN A 54 -3.227 -2.635 -11.695 1.00 0.00 C ATOM 800 CG ASN A 54 -3.480 -1.942 -13.035 1.00 0.00 C ATOM 801 OD1 ASN A 54 -2.555 -1.542 -13.713 1.00 0.00 O ATOM 802 ND2 ASN A 54 -4.709 -1.786 -13.444 1.00 0.00 N ATOM 0 H ASN A 54 -2.534 -4.336 -10.017 1.00 0.00 H new ATOM 0 HA ASN A 54 -1.469 -3.510 -12.620 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -3.934 -3.454 -11.562 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -3.395 -1.933 -10.878 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -4.895 -1.327 -14.336 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -5.483 -2.123 -12.872 1.00 0.00 H new ATOM 809 N TYR A 55 -0.580 -1.982 -9.885 1.00 0.00 N ATOM 810 CA TYR A 55 0.328 -0.913 -9.360 1.00 0.00 C ATOM 811 C TYR A 55 1.720 -1.485 -9.081 1.00 0.00 C ATOM 812 O TYR A 55 2.579 -0.805 -8.555 1.00 0.00 O ATOM 813 CB TYR A 55 -0.263 -0.358 -8.065 1.00 0.00 C ATOM 814 CG TYR A 55 -1.734 -0.115 -8.263 1.00 0.00 C ATOM 815 CD1 TYR A 55 -2.637 -1.151 -8.047 1.00 0.00 C ATOM 816 CD2 TYR A 55 -2.188 1.139 -8.668 1.00 0.00 C ATOM 817 CE1 TYR A 55 -4.012 -0.939 -8.233 1.00 0.00 C ATOM 818 CE2 TYR A 55 -3.558 1.358 -8.858 1.00 0.00 C ATOM 819 CZ TYR A 55 -4.471 0.319 -8.639 1.00 0.00 C ATOM 820 OH TYR A 55 -5.821 0.535 -8.825 1.00 0.00 O ATOM 0 H TYR A 55 -0.962 -2.609 -9.177 1.00 0.00 H new ATOM 0 HA TYR A 55 0.420 -0.121 -10.103 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -0.104 -1.061 -7.247 1.00 0.00 H new ATOM 0 HB3 TYR A 55 0.238 0.570 -7.790 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -2.279 -2.121 -7.735 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -1.484 1.941 -8.835 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -4.713 -1.743 -8.064 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -3.911 2.329 -9.174 1.00 0.00 H new ATOM 0 HH TYR A 55 -6.184 1.021 -8.055 1.00 0.00 H new ATOM 830 N CYS A 56 1.960 -2.721 -9.425 1.00 0.00 N ATOM 831 CA CYS A 56 3.309 -3.304 -9.168 1.00 0.00 C ATOM 832 C CYS A 56 4.286 -2.834 -10.247 1.00 0.00 C ATOM 833 O CYS A 56 4.183 -3.209 -11.398 1.00 0.00 O ATOM 834 CB CYS A 56 3.227 -4.827 -9.186 1.00 0.00 C ATOM 835 SG CYS A 56 2.192 -5.392 -7.815 1.00 0.00 S ATOM 0 H CYS A 56 1.288 -3.348 -9.869 1.00 0.00 H new ATOM 0 HA CYS A 56 3.660 -2.974 -8.190 1.00 0.00 H new ATOM 0 HB2 CYS A 56 2.811 -5.168 -10.134 1.00 0.00 H new ATOM 0 HB3 CYS A 56 4.225 -5.256 -9.103 1.00 0.00 H new ATOM 840 N ASN A 57 5.235 -2.014 -9.884 1.00 0.00 N ATOM 841 CA ASN A 57 6.221 -1.518 -10.886 1.00 0.00 C ATOM 842 C ASN A 57 5.482 -1.026 -12.132 1.00 0.00 C ATOM 843 O ASN A 57 5.293 -1.822 -13.037 1.00 0.00 O ATOM 844 CB ASN A 57 7.172 -2.652 -11.270 1.00 0.00 C ATOM 845 CG ASN A 57 8.202 -2.137 -12.277 1.00 0.00 C ATOM 846 OD1 ASN A 57 7.847 -1.573 -13.292 1.00 0.00 O ATOM 847 ND2 ASN A 57 9.473 -2.309 -12.037 1.00 0.00 N ATOM 848 OXT ASN A 57 5.117 0.138 -12.160 1.00 0.00 O ATOM 0 H ASN A 57 5.370 -1.666 -8.935 1.00 0.00 H new ATOM 0 HA ASN A 57 6.792 -0.695 -10.456 1.00 0.00 H new ATOM 0 HB2 ASN A 57 7.676 -3.034 -10.382 1.00 0.00 H new ATOM 0 HB3 ASN A 57 6.611 -3.481 -11.700 1.00 0.00 H new ATOM 0 HD21 ASN A 57 10.168 -1.970 -12.702 1.00 0.00 H new ATOM 0 HD22 ASN A 57 9.771 -2.783 -11.184 1.00 0.00 H new