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 41 GLN : amide:sc= -3.2! K(o=-6.8!,f=-3.4) USER MOD Set 1.2: A 51 GLN : amide:sc= -3.72! K(o=-6.8!,f=-3.4) USER MOD Set 1.3: A 55 TYR OH : rot 25:sc= 0.137 USER MOD Set 2.1: A 1 PHE N :NH3+ -154:sc= -6.91! (180deg=-0.238) USER MOD Set 2.2: A 4 GLN : amide:sc= -5.95! C(o=-13!,f=-3.2!) USER MOD Single : A 3 ASN : amide:sc= -0.897 K(o=-0.9,f=-3.7) USER MOD Single : A 5 HIS : no HE2:sc= 0.0932 K(o=0.093,f=-8.9!) 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= -0.281 USER MOD Single : A 44 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot 180:sc= 0.0111 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 ASN : amide:sc= -0.0438 X(o=-0.044,f=-0.35!) USER MOD Single : A 57 ASN : amide:sc= -0.334 X(o=-0.33,f=-0.71) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -5.741 -12.507 2.567 1.00 0.00 N ATOM 2 CA PHE A 1 -5.533 -11.673 1.350 1.00 0.00 C ATOM 3 C PHE A 1 -6.470 -12.171 0.245 1.00 0.00 C ATOM 4 O PHE A 1 -6.145 -12.126 -0.925 1.00 0.00 O ATOM 5 CB PHE A 1 -4.073 -11.819 0.894 1.00 0.00 C ATOM 6 CG PHE A 1 -3.618 -10.707 -0.025 1.00 0.00 C ATOM 7 CD1 PHE A 1 -4.511 -9.801 -0.614 1.00 0.00 C ATOM 8 CD2 PHE A 1 -2.252 -10.595 -0.288 1.00 0.00 C ATOM 9 CE1 PHE A 1 -4.028 -8.804 -1.451 1.00 0.00 C ATOM 10 CE2 PHE A 1 -1.773 -9.594 -1.123 1.00 0.00 C ATOM 11 CZ PHE A 1 -2.657 -8.697 -1.706 1.00 0.00 C ATOM 0 H1 PHE A 1 -5.482 -11.959 3.412 1.00 0.00 H new ATOM 0 H2 PHE A 1 -6.741 -12.788 2.629 1.00 0.00 H new ATOM 0 H3 PHE A 1 -5.146 -13.358 2.511 1.00 0.00 H new ATOM 0 HA PHE A 1 -5.746 -10.626 1.565 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -3.427 -11.843 1.771 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -3.953 -12.775 0.383 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -5.570 -9.878 -0.418 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -1.561 -11.293 0.162 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -4.715 -8.107 -1.908 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -0.714 -9.514 -1.318 1.00 0.00 H new ATOM 0 HZ PHE A 1 -2.287 -7.918 -2.356 1.00 0.00 H new ATOM 23 N VAL A 2 -7.622 -12.670 0.614 1.00 0.00 N ATOM 24 CA VAL A 2 -8.583 -13.206 -0.400 1.00 0.00 C ATOM 25 C VAL A 2 -9.739 -12.220 -0.628 1.00 0.00 C ATOM 26 O VAL A 2 -9.666 -11.345 -1.467 1.00 0.00 O ATOM 27 CB VAL A 2 -9.140 -14.539 0.133 1.00 0.00 C ATOM 28 CG1 VAL A 2 -8.191 -15.684 -0.235 1.00 0.00 C ATOM 29 CG2 VAL A 2 -9.270 -14.464 1.663 1.00 0.00 C ATOM 0 H VAL A 2 -7.941 -12.730 1.581 1.00 0.00 H new ATOM 0 HA VAL A 2 -8.070 -13.352 -1.351 1.00 0.00 H new ATOM 0 HB VAL A 2 -10.118 -14.721 -0.313 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.591 -16.624 0.145 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -8.095 -15.742 -1.319 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -7.212 -15.501 0.207 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -9.664 -15.407 2.041 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -8.290 -14.278 2.103 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -9.948 -13.654 1.931 1.00 0.00 H new ATOM 39 N ASN A 3 -10.811 -12.373 0.106 1.00 0.00 N ATOM 40 CA ASN A 3 -11.996 -11.472 -0.061 1.00 0.00 C ATOM 41 C ASN A 3 -12.015 -10.425 1.051 1.00 0.00 C ATOM 42 O ASN A 3 -13.055 -9.913 1.416 1.00 0.00 O ATOM 43 CB ASN A 3 -13.281 -12.300 0.003 1.00 0.00 C ATOM 44 CG ASN A 3 -13.168 -13.499 -0.936 1.00 0.00 C ATOM 45 OD1 ASN A 3 -12.394 -14.403 -0.698 1.00 0.00 O ATOM 46 ND2 ASN A 3 -13.917 -13.546 -1.999 1.00 0.00 N ATOM 0 H ASN A 3 -10.919 -13.091 0.822 1.00 0.00 H new ATOM 0 HA ASN A 3 -11.929 -10.971 -1.027 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -13.455 -12.640 1.024 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -14.136 -11.685 -0.278 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -13.854 -14.343 -2.633 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -14.567 -12.786 -2.199 1.00 0.00 H new ATOM 53 N GLN A 4 -10.878 -10.111 1.599 1.00 0.00 N ATOM 54 CA GLN A 4 -10.821 -9.105 2.702 1.00 0.00 C ATOM 55 C GLN A 4 -10.479 -7.724 2.130 1.00 0.00 C ATOM 56 O GLN A 4 -9.972 -7.596 1.033 1.00 0.00 O ATOM 57 CB GLN A 4 -9.757 -9.536 3.730 1.00 0.00 C ATOM 58 CG GLN A 4 -8.654 -10.349 3.040 1.00 0.00 C ATOM 59 CD GLN A 4 -7.586 -10.735 4.062 1.00 0.00 C ATOM 60 OE1 GLN A 4 -6.928 -9.884 4.625 1.00 0.00 O ATOM 61 NE2 GLN A 4 -7.387 -11.998 4.325 1.00 0.00 N ATOM 0 H GLN A 4 -9.977 -10.508 1.331 1.00 0.00 H new ATOM 0 HA GLN A 4 -11.792 -9.047 3.195 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -9.326 -8.657 4.209 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -10.221 -10.132 4.516 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -9.078 -11.245 2.586 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -8.207 -9.765 2.235 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -7.941 -12.711 3.851 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -6.678 -12.272 5.005 1.00 0.00 H new ATOM 70 N HIS A 5 -10.777 -6.691 2.872 1.00 0.00 N ATOM 71 CA HIS A 5 -10.506 -5.302 2.399 1.00 0.00 C ATOM 72 C HIS A 5 -9.130 -4.830 2.884 1.00 0.00 C ATOM 73 O HIS A 5 -8.792 -4.948 4.045 1.00 0.00 O ATOM 74 CB HIS A 5 -11.586 -4.370 2.961 1.00 0.00 C ATOM 75 CG HIS A 5 -11.871 -4.739 4.390 1.00 0.00 C ATOM 76 ND1 HIS A 5 -10.911 -5.316 5.212 1.00 0.00 N ATOM 77 CD2 HIS A 5 -13.003 -4.621 5.160 1.00 0.00 C ATOM 78 CE1 HIS A 5 -11.478 -5.521 6.416 1.00 0.00 C ATOM 79 NE2 HIS A 5 -12.748 -5.115 6.433 1.00 0.00 N ATOM 0 H HIS A 5 -11.202 -6.751 3.797 1.00 0.00 H new ATOM 0 HA HIS A 5 -10.518 -5.285 1.309 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -11.254 -3.333 2.901 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -12.495 -4.449 2.365 1.00 0.00 H new ATOM 0 HD1 HIS A 5 -9.951 -5.543 4.951 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -13.944 -4.209 4.827 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -10.968 -5.959 7.261 1.00 0.00 H new ATOM 87 N LEU A 6 -8.346 -4.277 1.997 1.00 0.00 N ATOM 88 CA LEU A 6 -6.995 -3.767 2.382 1.00 0.00 C ATOM 89 C LEU A 6 -7.113 -2.270 2.676 1.00 0.00 C ATOM 90 O LEU A 6 -7.688 -1.525 1.911 1.00 0.00 O ATOM 91 CB LEU A 6 -6.017 -3.966 1.205 1.00 0.00 C ATOM 92 CG LEU A 6 -5.268 -5.323 1.273 1.00 0.00 C ATOM 93 CD1 LEU A 6 -6.123 -6.434 1.899 1.00 0.00 C ATOM 94 CD2 LEU A 6 -4.875 -5.743 -0.148 1.00 0.00 C ATOM 0 H LEU A 6 -8.585 -4.155 1.013 1.00 0.00 H new ATOM 0 HA LEU A 6 -6.628 -4.304 3.257 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.568 -3.906 0.266 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -5.290 -3.154 1.201 1.00 0.00 H new ATOM 0 HG LEU A 6 -4.390 -5.185 1.904 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.552 -7.362 1.923 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.399 -6.152 2.915 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -7.025 -6.578 1.304 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.347 -6.696 -0.113 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -5.772 -5.847 -0.758 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.225 -4.985 -0.585 1.00 0.00 H new ATOM 106 N CYS A 7 -6.561 -1.818 3.766 1.00 0.00 N ATOM 107 CA CYS A 7 -6.634 -0.365 4.088 1.00 0.00 C ATOM 108 C CYS A 7 -5.383 0.044 4.873 1.00 0.00 C ATOM 109 O CYS A 7 -5.062 -0.527 5.896 1.00 0.00 O ATOM 110 CB CYS A 7 -7.904 -0.096 4.913 1.00 0.00 C ATOM 111 SG CYS A 7 -8.596 1.516 4.455 1.00 0.00 S ATOM 0 H CYS A 7 -6.063 -2.390 4.448 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.678 0.223 3.171 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -8.638 -0.882 4.736 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -7.669 -0.113 5.977 1.00 0.00 H new ATOM 116 N GLY A 8 -4.680 1.033 4.400 1.00 0.00 N ATOM 117 CA GLY A 8 -3.449 1.484 5.113 1.00 0.00 C ATOM 118 C GLY A 8 -2.335 0.445 4.942 1.00 0.00 C ATOM 119 O GLY A 8 -2.235 -0.213 3.926 1.00 0.00 O ATOM 0 H GLY A 8 -4.903 1.551 3.550 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.123 2.447 4.720 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.664 1.628 6.172 1.00 0.00 H new ATOM 123 N SER A 9 -1.492 0.302 5.931 1.00 0.00 N ATOM 124 CA SER A 9 -0.373 -0.683 5.836 1.00 0.00 C ATOM 125 C SER A 9 -0.890 -2.020 5.298 1.00 0.00 C ATOM 126 O SER A 9 -0.184 -2.735 4.614 1.00 0.00 O ATOM 127 CB SER A 9 0.232 -0.896 7.224 1.00 0.00 C ATOM 128 OG SER A 9 0.932 0.277 7.617 1.00 0.00 O ATOM 0 H SER A 9 -1.530 0.827 6.804 1.00 0.00 H new ATOM 0 HA SER A 9 0.385 -0.295 5.156 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.554 -1.123 7.945 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.909 -1.750 7.211 1.00 0.00 H new ATOM 0 HG SER A 9 1.319 0.144 8.507 1.00 0.00 H new ATOM 134 N ASP A 10 -2.113 -2.369 5.594 1.00 0.00 N ATOM 135 CA ASP A 10 -2.659 -3.661 5.090 1.00 0.00 C ATOM 136 C ASP A 10 -2.380 -3.761 3.587 1.00 0.00 C ATOM 137 O ASP A 10 -1.848 -4.742 3.106 1.00 0.00 O ATOM 138 CB ASP A 10 -4.173 -3.702 5.350 1.00 0.00 C ATOM 139 CG ASP A 10 -4.444 -4.193 6.776 1.00 0.00 C ATOM 140 OD1 ASP A 10 -3.574 -4.027 7.615 1.00 0.00 O ATOM 141 OD2 ASP A 10 -5.518 -4.726 7.003 1.00 0.00 O ATOM 0 H ASP A 10 -2.756 -1.817 6.162 1.00 0.00 H new ATOM 0 HA ASP A 10 -2.187 -4.499 5.602 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -4.602 -2.710 5.210 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -4.657 -4.363 4.630 1.00 0.00 H new ATOM 146 N LEU A 11 -2.733 -2.749 2.847 1.00 0.00 N ATOM 147 CA LEU A 11 -2.486 -2.779 1.380 1.00 0.00 C ATOM 148 C LEU A 11 -0.996 -3.021 1.120 1.00 0.00 C ATOM 149 O LEU A 11 -0.622 -3.895 0.364 1.00 0.00 O ATOM 150 CB LEU A 11 -2.910 -1.436 0.759 1.00 0.00 C ATOM 151 CG LEU A 11 -2.487 -1.372 -0.716 1.00 0.00 C ATOM 152 CD1 LEU A 11 -2.978 -2.604 -1.459 1.00 0.00 C ATOM 153 CD2 LEU A 11 -3.092 -0.134 -1.382 1.00 0.00 C ATOM 0 H LEU A 11 -3.182 -1.902 3.195 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.067 -3.583 0.928 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -3.990 -1.315 0.840 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.455 -0.613 1.311 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.399 -1.325 -0.756 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.671 -2.545 -2.503 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.550 -3.498 -1.005 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.065 -2.654 -1.403 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.786 -0.097 -2.428 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.179 -0.184 -1.323 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.742 0.762 -0.870 1.00 0.00 H new ATOM 165 N VAL A 12 -0.143 -2.245 1.732 1.00 0.00 N ATOM 166 CA VAL A 12 1.322 -2.423 1.511 1.00 0.00 C ATOM 167 C VAL A 12 1.701 -3.895 1.682 1.00 0.00 C ATOM 168 O VAL A 12 2.107 -4.553 0.746 1.00 0.00 O ATOM 169 CB VAL A 12 2.101 -1.587 2.529 1.00 0.00 C ATOM 170 CG1 VAL A 12 3.588 -1.567 2.153 1.00 0.00 C ATOM 171 CG2 VAL A 12 1.561 -0.155 2.538 1.00 0.00 C ATOM 0 H VAL A 12 -0.397 -1.495 2.376 1.00 0.00 H new ATOM 0 HA VAL A 12 1.568 -2.099 0.500 1.00 0.00 H new ATOM 0 HB VAL A 12 1.983 -2.028 3.519 1.00 0.00 H new ATOM 0 HG11 VAL A 12 4.139 -0.971 2.880 1.00 0.00 H new ATOM 0 HG12 VAL A 12 3.976 -2.586 2.150 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.707 -1.130 1.161 1.00 0.00 H new ATOM 0 HG21 VAL A 12 2.117 0.439 3.264 1.00 0.00 H new ATOM 0 HG22 VAL A 12 1.675 0.283 1.547 1.00 0.00 H new ATOM 0 HG23 VAL A 12 0.506 -0.166 2.810 1.00 0.00 H new ATOM 181 N GLU A 13 1.582 -4.415 2.874 1.00 0.00 N ATOM 182 CA GLU A 13 1.946 -5.842 3.102 1.00 0.00 C ATOM 183 C GLU A 13 1.312 -6.707 2.016 1.00 0.00 C ATOM 184 O GLU A 13 1.805 -7.766 1.688 1.00 0.00 O ATOM 185 CB GLU A 13 1.433 -6.291 4.469 1.00 0.00 C ATOM 186 CG GLU A 13 1.981 -5.363 5.555 1.00 0.00 C ATOM 187 CD GLU A 13 1.467 -5.819 6.923 1.00 0.00 C ATOM 188 OE1 GLU A 13 1.324 -7.016 7.110 1.00 0.00 O ATOM 189 OE2 GLU A 13 1.225 -4.963 7.758 1.00 0.00 O ATOM 0 H GLU A 13 1.249 -3.914 3.698 1.00 0.00 H new ATOM 0 HA GLU A 13 3.030 -5.948 3.069 1.00 0.00 H new ATOM 0 HB2 GLU A 13 0.343 -6.278 4.482 1.00 0.00 H new ATOM 0 HB3 GLU A 13 1.742 -7.318 4.665 1.00 0.00 H new ATOM 0 HG2 GLU A 13 3.071 -5.374 5.542 1.00 0.00 H new ATOM 0 HG3 GLU A 13 1.670 -4.336 5.362 1.00 0.00 H new ATOM 196 N ALA A 14 0.223 -6.263 1.453 1.00 0.00 N ATOM 197 CA ALA A 14 -0.439 -7.061 0.386 1.00 0.00 C ATOM 198 C ALA A 14 0.284 -6.816 -0.944 1.00 0.00 C ATOM 199 O ALA A 14 0.730 -7.742 -1.590 1.00 0.00 O ATOM 200 CB ALA A 14 -1.926 -6.663 0.302 1.00 0.00 C ATOM 0 H ALA A 14 -0.236 -5.383 1.686 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.385 -8.125 0.614 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.415 -7.245 -0.479 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.410 -6.860 1.259 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.006 -5.602 0.067 1.00 0.00 H new ATOM 206 N LEU A 15 0.427 -5.587 -1.364 1.00 0.00 N ATOM 207 CA LEU A 15 1.140 -5.352 -2.649 1.00 0.00 C ATOM 208 C LEU A 15 2.487 -6.081 -2.602 1.00 0.00 C ATOM 209 O LEU A 15 2.978 -6.567 -3.600 1.00 0.00 O ATOM 210 CB LEU A 15 1.390 -3.854 -2.874 1.00 0.00 C ATOM 211 CG LEU A 15 0.092 -3.142 -3.323 1.00 0.00 C ATOM 212 CD1 LEU A 15 0.165 -1.646 -2.982 1.00 0.00 C ATOM 213 CD2 LEU A 15 -0.086 -3.274 -4.841 1.00 0.00 C ATOM 0 H LEU A 15 0.089 -4.753 -0.884 1.00 0.00 H new ATOM 0 HA LEU A 15 0.524 -5.726 -3.467 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.760 -3.400 -1.954 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.164 -3.719 -3.629 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.746 -3.607 -2.804 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.754 -1.155 -3.302 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.286 -1.524 -1.906 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.015 -1.197 -3.496 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.003 -2.769 -5.145 1.00 0.00 H new ATOM 0 HD22 LEU A 15 0.765 -2.818 -5.348 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -0.146 -4.329 -5.110 1.00 0.00 H new ATOM 225 N TYR A 16 3.092 -6.153 -1.445 1.00 0.00 N ATOM 226 CA TYR A 16 4.409 -6.843 -1.334 1.00 0.00 C ATOM 227 C TYR A 16 4.335 -8.235 -1.977 1.00 0.00 C ATOM 228 O TYR A 16 5.166 -8.584 -2.792 1.00 0.00 O ATOM 229 CB TYR A 16 4.806 -6.953 0.138 1.00 0.00 C ATOM 230 CG TYR A 16 6.102 -7.725 0.255 1.00 0.00 C ATOM 231 CD1 TYR A 16 7.275 -7.220 -0.321 1.00 0.00 C ATOM 232 CD2 TYR A 16 6.130 -8.944 0.939 1.00 0.00 C ATOM 233 CE1 TYR A 16 8.473 -7.936 -0.211 1.00 0.00 C ATOM 234 CE2 TYR A 16 7.328 -9.661 1.048 1.00 0.00 C ATOM 235 CZ TYR A 16 8.500 -9.157 0.473 1.00 0.00 C ATOM 236 OH TYR A 16 9.681 -9.863 0.580 1.00 0.00 O ATOM 0 H TYR A 16 2.731 -5.764 -0.574 1.00 0.00 H new ATOM 0 HA TYR A 16 5.165 -6.262 -1.863 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.922 -5.959 0.569 1.00 0.00 H new ATOM 0 HB3 TYR A 16 4.019 -7.455 0.701 1.00 0.00 H new ATOM 0 HD1 TYR A 16 7.255 -6.279 -0.850 1.00 0.00 H new ATOM 0 HD2 TYR A 16 5.226 -9.333 1.384 1.00 0.00 H new ATOM 0 HE1 TYR A 16 9.377 -7.546 -0.654 1.00 0.00 H new ATOM 0 HE2 TYR A 16 7.347 -10.603 1.576 1.00 0.00 H new ATOM 0 HH TYR A 16 9.525 -10.687 1.086 1.00 0.00 H new ATOM 246 N LEU A 17 3.354 -9.035 -1.643 1.00 0.00 N ATOM 247 CA LEU A 17 3.269 -10.386 -2.276 1.00 0.00 C ATOM 248 C LEU A 17 2.943 -10.209 -3.755 1.00 0.00 C ATOM 249 O LEU A 17 3.591 -10.761 -4.623 1.00 0.00 O ATOM 250 CB LEU A 17 2.146 -11.219 -1.653 1.00 0.00 C ATOM 251 CG LEU A 17 2.374 -11.429 -0.149 1.00 0.00 C ATOM 252 CD1 LEU A 17 2.118 -10.122 0.622 1.00 0.00 C ATOM 253 CD2 LEU A 17 1.416 -12.527 0.350 1.00 0.00 C ATOM 0 H LEU A 17 2.619 -8.816 -0.970 1.00 0.00 H new ATOM 0 HA LEU A 17 4.221 -10.895 -2.127 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.190 -10.720 -1.812 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.088 -12.186 -2.152 1.00 0.00 H new ATOM 0 HG LEU A 17 3.408 -11.730 0.021 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.284 -10.289 1.686 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.799 -9.350 0.265 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.089 -9.800 0.461 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.569 -12.685 1.418 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.386 -12.219 0.172 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.615 -13.455 -0.186 1.00 0.00 H new ATOM 265 N VAL A 18 1.927 -9.444 -4.039 1.00 0.00 N ATOM 266 CA VAL A 18 1.522 -9.219 -5.453 1.00 0.00 C ATOM 267 C VAL A 18 2.739 -8.800 -6.276 1.00 0.00 C ATOM 268 O VAL A 18 3.097 -9.434 -7.249 1.00 0.00 O ATOM 269 CB VAL A 18 0.474 -8.100 -5.497 1.00 0.00 C ATOM 270 CG1 VAL A 18 -0.050 -7.925 -6.914 1.00 0.00 C ATOM 271 CG2 VAL A 18 -0.701 -8.441 -4.582 1.00 0.00 C ATOM 0 H VAL A 18 1.355 -8.961 -3.346 1.00 0.00 H new ATOM 0 HA VAL A 18 1.106 -10.138 -5.866 1.00 0.00 H new ATOM 0 HB VAL A 18 0.948 -7.177 -5.162 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -0.793 -7.128 -6.931 1.00 0.00 H new ATOM 0 HG12 VAL A 18 0.775 -7.666 -7.578 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -0.508 -8.855 -7.250 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -1.438 -7.639 -4.622 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -1.160 -9.373 -4.912 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -0.344 -8.555 -3.558 1.00 0.00 H new ATOM 281 N CYS A 19 3.362 -7.723 -5.901 1.00 0.00 N ATOM 282 CA CYS A 19 4.543 -7.234 -6.663 1.00 0.00 C ATOM 283 C CYS A 19 5.760 -8.099 -6.343 1.00 0.00 C ATOM 284 O CYS A 19 6.696 -8.189 -7.113 1.00 0.00 O ATOM 285 CB CYS A 19 4.818 -5.788 -6.257 1.00 0.00 C ATOM 286 SG CYS A 19 3.249 -4.901 -6.085 1.00 0.00 S ATOM 0 H CYS A 19 3.104 -7.155 -5.094 1.00 0.00 H new ATOM 0 HA CYS A 19 4.344 -7.290 -7.733 1.00 0.00 H new ATOM 0 HB2 CYS A 19 5.368 -5.761 -5.316 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.443 -5.301 -7.006 1.00 0.00 H new ATOM 291 N GLY A 20 5.750 -8.738 -5.214 1.00 0.00 N ATOM 292 CA GLY A 20 6.899 -9.605 -4.837 1.00 0.00 C ATOM 293 C GLY A 20 8.204 -8.809 -4.912 1.00 0.00 C ATOM 294 O GLY A 20 8.314 -7.726 -4.374 1.00 0.00 O ATOM 0 H GLY A 20 4.994 -8.699 -4.531 1.00 0.00 H new ATOM 0 HA2 GLY A 20 6.757 -9.992 -3.828 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.950 -10.466 -5.504 1.00 0.00 H new ATOM 298 N GLU A 21 9.197 -9.346 -5.565 1.00 0.00 N ATOM 299 CA GLU A 21 10.502 -8.631 -5.665 1.00 0.00 C ATOM 300 C GLU A 21 10.409 -7.512 -6.700 1.00 0.00 C ATOM 301 O GLU A 21 11.260 -6.648 -6.768 1.00 0.00 O ATOM 302 CB GLU A 21 11.588 -9.616 -6.096 1.00 0.00 C ATOM 303 CG GLU A 21 11.862 -10.602 -4.962 1.00 0.00 C ATOM 304 CD GLU A 21 13.087 -11.451 -5.307 1.00 0.00 C ATOM 305 OE1 GLU A 21 12.926 -12.424 -6.024 1.00 0.00 O ATOM 306 OE2 GLU A 21 14.166 -11.112 -4.849 1.00 0.00 O ATOM 0 H GLU A 21 9.162 -10.251 -6.035 1.00 0.00 H new ATOM 0 HA GLU A 21 10.747 -8.205 -4.692 1.00 0.00 H new ATOM 0 HB2 GLU A 21 11.272 -10.153 -6.990 1.00 0.00 H new ATOM 0 HB3 GLU A 21 12.501 -9.078 -6.353 1.00 0.00 H new ATOM 0 HG2 GLU A 21 12.031 -10.063 -4.030 1.00 0.00 H new ATOM 0 HG3 GLU A 21 10.994 -11.243 -4.806 1.00 0.00 H new ATOM 313 N ARG A 22 9.393 -7.521 -7.512 1.00 0.00 N ATOM 314 CA ARG A 22 9.265 -6.457 -8.541 1.00 0.00 C ATOM 315 C ARG A 22 9.313 -5.090 -7.863 1.00 0.00 C ATOM 316 O ARG A 22 9.709 -4.106 -8.455 1.00 0.00 O ATOM 317 CB ARG A 22 7.931 -6.605 -9.275 1.00 0.00 C ATOM 318 CG ARG A 22 7.792 -8.031 -9.836 1.00 0.00 C ATOM 319 CD ARG A 22 6.331 -8.299 -10.278 1.00 0.00 C ATOM 320 NE ARG A 22 6.300 -8.870 -11.669 1.00 0.00 N ATOM 321 CZ ARG A 22 6.874 -8.262 -12.675 1.00 0.00 C ATOM 322 NH1 ARG A 22 7.412 -7.085 -12.514 1.00 0.00 N ATOM 323 NH2 ARG A 22 6.883 -8.823 -13.854 1.00 0.00 N ATOM 0 H ARG A 22 8.647 -8.217 -7.508 1.00 0.00 H new ATOM 0 HA ARG A 22 10.084 -6.547 -9.254 1.00 0.00 H new ATOM 0 HB2 ARG A 22 7.107 -6.392 -8.594 1.00 0.00 H new ATOM 0 HB3 ARG A 22 7.871 -5.879 -10.086 1.00 0.00 H new ATOM 0 HG2 ARG A 22 8.465 -8.162 -10.684 1.00 0.00 H new ATOM 0 HG3 ARG A 22 8.088 -8.757 -9.079 1.00 0.00 H new ATOM 0 HD2 ARG A 22 5.855 -8.991 -9.583 1.00 0.00 H new ATOM 0 HD3 ARG A 22 5.759 -7.372 -10.246 1.00 0.00 H new ATOM 0 HE ARG A 22 5.819 -9.754 -11.832 1.00 0.00 H new ATOM 0 HH11 ARG A 22 7.387 -6.633 -11.600 1.00 0.00 H new ATOM 0 HH12 ARG A 22 7.858 -6.616 -13.302 1.00 0.00 H new ATOM 0 HH21 ARG A 22 6.443 -9.733 -13.989 1.00 0.00 H new ATOM 0 HH22 ARG A 22 7.330 -8.351 -14.640 1.00 0.00 H new ATOM 337 N GLY A 23 8.900 -5.016 -6.628 1.00 0.00 N ATOM 338 CA GLY A 23 8.910 -3.708 -5.924 1.00 0.00 C ATOM 339 C GLY A 23 7.740 -2.871 -6.437 1.00 0.00 C ATOM 340 O GLY A 23 7.246 -3.089 -7.525 1.00 0.00 O ATOM 0 H GLY A 23 8.557 -5.804 -6.079 1.00 0.00 H new ATOM 0 HA2 GLY A 23 8.826 -3.857 -4.848 1.00 0.00 H new ATOM 0 HA3 GLY A 23 9.852 -3.190 -6.101 1.00 0.00 H new ATOM 344 N PHE A 24 7.279 -1.925 -5.667 1.00 0.00 N ATOM 345 CA PHE A 24 6.133 -1.099 -6.124 1.00 0.00 C ATOM 346 C PHE A 24 6.132 0.244 -5.406 1.00 0.00 C ATOM 347 O PHE A 24 6.899 0.481 -4.493 1.00 0.00 O ATOM 348 CB PHE A 24 4.832 -1.834 -5.816 1.00 0.00 C ATOM 349 CG PHE A 24 4.644 -1.934 -4.318 1.00 0.00 C ATOM 350 CD1 PHE A 24 5.179 -3.022 -3.620 1.00 0.00 C ATOM 351 CD2 PHE A 24 3.931 -0.942 -3.627 1.00 0.00 C ATOM 352 CE1 PHE A 24 5.001 -3.123 -2.236 1.00 0.00 C ATOM 353 CE2 PHE A 24 3.755 -1.046 -2.242 1.00 0.00 C ATOM 354 CZ PHE A 24 4.288 -2.137 -1.549 1.00 0.00 C ATOM 0 H PHE A 24 7.646 -1.691 -4.745 1.00 0.00 H new ATOM 0 HA PHE A 24 6.222 -0.928 -7.197 1.00 0.00 H new ATOM 0 HB2 PHE A 24 3.990 -1.306 -6.263 1.00 0.00 H new ATOM 0 HB3 PHE A 24 4.853 -2.831 -6.257 1.00 0.00 H new ATOM 0 HD1 PHE A 24 5.730 -3.785 -4.150 1.00 0.00 H new ATOM 0 HD2 PHE A 24 3.519 -0.100 -4.163 1.00 0.00 H new ATOM 0 HE1 PHE A 24 5.415 -3.963 -1.698 1.00 0.00 H new ATOM 0 HE2 PHE A 24 3.207 -0.283 -1.709 1.00 0.00 H new ATOM 0 HZ PHE A 24 4.148 -2.218 -0.481 1.00 0.00 H new ATOM 364 N PHE A 25 5.260 1.119 -5.820 1.00 0.00 N ATOM 365 CA PHE A 25 5.157 2.468 -5.192 1.00 0.00 C ATOM 366 C PHE A 25 3.792 2.611 -4.523 1.00 0.00 C ATOM 367 O PHE A 25 2.771 2.314 -5.108 1.00 0.00 O ATOM 368 CB PHE A 25 5.291 3.540 -6.279 1.00 0.00 C ATOM 369 CG PHE A 25 4.305 3.255 -7.394 1.00 0.00 C ATOM 370 CD1 PHE A 25 2.979 3.705 -7.296 1.00 0.00 C ATOM 371 CD2 PHE A 25 4.717 2.538 -8.523 1.00 0.00 C ATOM 372 CE1 PHE A 25 2.068 3.435 -8.328 1.00 0.00 C ATOM 373 CE2 PHE A 25 3.808 2.270 -9.554 1.00 0.00 C ATOM 374 CZ PHE A 25 2.484 2.718 -9.457 1.00 0.00 C ATOM 0 H PHE A 25 4.601 0.954 -6.581 1.00 0.00 H new ATOM 0 HA PHE A 25 5.947 2.587 -4.451 1.00 0.00 H new ATOM 0 HB2 PHE A 25 5.103 4.527 -5.856 1.00 0.00 H new ATOM 0 HB3 PHE A 25 6.308 3.550 -6.672 1.00 0.00 H new ATOM 0 HD1 PHE A 25 2.660 4.259 -6.426 1.00 0.00 H new ATOM 0 HD2 PHE A 25 5.737 2.191 -8.599 1.00 0.00 H new ATOM 0 HE1 PHE A 25 1.047 3.780 -8.252 1.00 0.00 H new ATOM 0 HE2 PHE A 25 4.128 1.717 -10.425 1.00 0.00 H new ATOM 0 HZ PHE A 25 1.784 2.510 -10.253 1.00 0.00 H new ATOM 384 N TYR A 26 3.758 3.083 -3.310 1.00 0.00 N ATOM 385 CA TYR A 26 2.447 3.264 -2.638 1.00 0.00 C ATOM 386 C TYR A 26 1.769 4.470 -3.281 1.00 0.00 C ATOM 387 O TYR A 26 2.367 5.166 -4.077 1.00 0.00 O ATOM 388 CB TYR A 26 2.637 3.505 -1.133 1.00 0.00 C ATOM 389 CG TYR A 26 1.348 3.179 -0.407 1.00 0.00 C ATOM 390 CD1 TYR A 26 0.898 1.856 -0.355 1.00 0.00 C ATOM 391 CD2 TYR A 26 0.600 4.194 0.208 1.00 0.00 C ATOM 392 CE1 TYR A 26 -0.294 1.549 0.312 1.00 0.00 C ATOM 393 CE2 TYR A 26 -0.592 3.883 0.874 1.00 0.00 C ATOM 394 CZ TYR A 26 -1.037 2.561 0.926 1.00 0.00 C ATOM 395 OH TYR A 26 -2.211 2.254 1.584 1.00 0.00 O ATOM 0 H TYR A 26 4.575 3.349 -2.760 1.00 0.00 H new ATOM 0 HA TYR A 26 1.837 2.368 -2.753 1.00 0.00 H new ATOM 0 HB2 TYR A 26 3.449 2.884 -0.753 1.00 0.00 H new ATOM 0 HB3 TYR A 26 2.918 4.543 -0.952 1.00 0.00 H new ATOM 0 HD1 TYR A 26 1.470 1.072 -0.829 1.00 0.00 H new ATOM 0 HD2 TYR A 26 0.944 5.217 0.168 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -0.640 0.527 0.352 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -1.167 4.666 1.347 1.00 0.00 H new ATOM 0 HH TYR A 26 -2.602 3.073 1.955 1.00 0.00 H new ATOM 405 N THR A 27 0.537 4.728 -2.970 1.00 0.00 N ATOM 406 CA THR A 27 -0.127 5.892 -3.607 1.00 0.00 C ATOM 407 C THR A 27 0.590 7.179 -3.183 1.00 0.00 C ATOM 408 O THR A 27 1.500 7.155 -2.378 1.00 0.00 O ATOM 409 CB THR A 27 -1.597 5.940 -3.200 1.00 0.00 C ATOM 410 OG1 THR A 27 -2.196 7.052 -3.824 1.00 0.00 O ATOM 411 CG2 THR A 27 -1.732 6.064 -1.681 1.00 0.00 C ATOM 0 H THR A 27 -0.033 4.195 -2.314 1.00 0.00 H new ATOM 0 HA THR A 27 -0.073 5.796 -4.691 1.00 0.00 H new ATOM 0 HB THR A 27 -2.091 5.019 -3.511 1.00 0.00 H new ATOM 0 HG1 THR A 27 -3.143 7.097 -3.574 1.00 0.00 H new ATOM 0 HG21 THR A 27 -2.788 6.097 -1.411 1.00 0.00 H new ATOM 0 HG22 THR A 27 -1.261 5.205 -1.203 1.00 0.00 H new ATOM 0 HG23 THR A 27 -1.243 6.979 -1.346 1.00 0.00 H new ATOM 419 N ASP A 28 0.214 8.297 -3.747 1.00 0.00 N ATOM 420 CA ASP A 28 0.902 9.581 -3.409 1.00 0.00 C ATOM 421 C ASP A 28 1.109 9.689 -1.871 1.00 0.00 C ATOM 422 O ASP A 28 0.302 9.178 -1.120 1.00 0.00 O ATOM 423 CB ASP A 28 0.042 10.762 -3.928 1.00 0.00 C ATOM 424 CG ASP A 28 0.857 11.646 -4.885 1.00 0.00 C ATOM 425 OD1 ASP A 28 1.168 11.182 -5.969 1.00 0.00 O ATOM 426 OD2 ASP A 28 1.154 12.770 -4.515 1.00 0.00 O ATOM 0 H ASP A 28 -0.541 8.378 -4.428 1.00 0.00 H new ATOM 0 HA ASP A 28 1.882 9.612 -3.885 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -0.840 10.379 -4.441 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -0.312 11.358 -3.087 1.00 0.00 H new ATOM 431 N PRO A 29 2.177 10.352 -1.437 1.00 0.00 N ATOM 432 CA PRO A 29 2.465 10.523 0.009 1.00 0.00 C ATOM 433 C PRO A 29 1.579 11.628 0.613 1.00 0.00 C ATOM 434 O PRO A 29 1.609 11.877 1.802 1.00 0.00 O ATOM 435 CB PRO A 29 3.937 10.975 0.040 1.00 0.00 C ATOM 436 CG PRO A 29 4.238 11.568 -1.357 1.00 0.00 C ATOM 437 CD PRO A 29 3.194 10.974 -2.322 1.00 0.00 C ATOM 0 HA PRO A 29 2.276 9.614 0.579 1.00 0.00 H new ATOM 0 HB2 PRO A 29 4.099 11.718 0.821 1.00 0.00 H new ATOM 0 HB3 PRO A 29 4.597 10.135 0.257 1.00 0.00 H new ATOM 0 HG2 PRO A 29 4.173 12.656 -1.338 1.00 0.00 H new ATOM 0 HG3 PRO A 29 5.249 11.314 -1.676 1.00 0.00 H new ATOM 0 HD2 PRO A 29 2.752 11.746 -2.952 1.00 0.00 H new ATOM 0 HD3 PRO A 29 3.644 10.238 -2.988 1.00 0.00 H new ATOM 518 N ARG A 36 -6.527 7.984 -4.947 1.00 0.00 N ATOM 519 CA ARG A 36 -7.716 7.322 -4.353 1.00 0.00 C ATOM 520 C ARG A 36 -8.109 6.123 -5.219 1.00 0.00 C ATOM 521 O ARG A 36 -9.120 5.508 -5.005 1.00 0.00 O ATOM 522 CB ARG A 36 -8.872 8.328 -4.292 1.00 0.00 C ATOM 523 CG ARG A 36 -8.827 9.223 -5.535 1.00 0.00 C ATOM 524 CD ARG A 36 -10.186 9.899 -5.739 1.00 0.00 C ATOM 525 NE ARG A 36 -11.244 8.859 -5.874 1.00 0.00 N ATOM 526 CZ ARG A 36 -12.503 9.191 -5.767 1.00 0.00 C ATOM 527 NH1 ARG A 36 -12.833 10.434 -5.548 1.00 0.00 N ATOM 528 NH2 ARG A 36 -13.430 8.279 -5.879 1.00 0.00 N ATOM 0 HA ARG A 36 -7.488 6.976 -3.345 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -9.825 7.802 -4.242 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -8.795 8.934 -3.390 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -8.049 9.978 -5.423 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -8.571 8.629 -6.412 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -10.409 10.552 -4.896 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -10.162 10.526 -6.630 1.00 0.00 H new ATOM 0 HE ARG A 36 -10.986 7.888 -6.050 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -12.108 11.146 -5.460 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -13.816 10.694 -5.464 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -13.171 7.307 -6.050 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -14.413 8.538 -5.795 1.00 0.00 H new ATOM 542 N GLY A 37 -7.321 5.801 -6.204 1.00 0.00 N ATOM 543 CA GLY A 37 -7.649 4.647 -7.090 1.00 0.00 C ATOM 544 C GLY A 37 -7.146 3.330 -6.483 1.00 0.00 C ATOM 545 O GLY A 37 -7.615 2.273 -6.843 1.00 0.00 O ATOM 0 H GLY A 37 -6.457 6.290 -6.437 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -8.727 4.594 -7.241 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -7.197 4.796 -8.071 1.00 0.00 H new ATOM 549 N ILE A 38 -6.177 3.371 -5.593 1.00 0.00 N ATOM 550 CA ILE A 38 -5.641 2.094 -4.997 1.00 0.00 C ATOM 551 C ILE A 38 -6.243 1.858 -3.601 1.00 0.00 C ATOM 552 O ILE A 38 -6.764 0.799 -3.311 1.00 0.00 O ATOM 553 CB ILE A 38 -4.077 2.170 -4.935 1.00 0.00 C ATOM 554 CG1 ILE A 38 -3.423 0.810 -5.296 1.00 0.00 C ATOM 555 CG2 ILE A 38 -3.558 2.621 -3.555 1.00 0.00 C ATOM 556 CD1 ILE A 38 -4.168 -0.385 -4.674 1.00 0.00 C ATOM 0 H ILE A 38 -5.735 4.226 -5.254 1.00 0.00 H new ATOM 0 HA ILE A 38 -5.927 1.250 -5.625 1.00 0.00 H new ATOM 0 HB ILE A 38 -3.793 2.920 -5.673 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -3.402 0.697 -6.380 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -2.388 0.806 -4.955 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -2.469 2.656 -3.570 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -3.950 3.612 -3.325 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -3.888 1.915 -2.793 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -3.670 -1.312 -4.958 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -4.166 -0.290 -3.588 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -5.196 -0.401 -5.035 1.00 0.00 H new ATOM 568 N VAL A 39 -6.126 2.814 -2.723 1.00 0.00 N ATOM 569 CA VAL A 39 -6.632 2.619 -1.335 1.00 0.00 C ATOM 570 C VAL A 39 -8.139 2.368 -1.313 1.00 0.00 C ATOM 571 O VAL A 39 -8.590 1.327 -0.891 1.00 0.00 O ATOM 572 CB VAL A 39 -6.321 3.866 -0.499 1.00 0.00 C ATOM 573 CG1 VAL A 39 -6.431 3.517 0.988 1.00 0.00 C ATOM 574 CG2 VAL A 39 -4.901 4.362 -0.817 1.00 0.00 C ATOM 0 H VAL A 39 -5.701 3.723 -2.906 1.00 0.00 H new ATOM 0 HA VAL A 39 -6.134 1.744 -0.918 1.00 0.00 H new ATOM 0 HB VAL A 39 -7.034 4.655 -0.739 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -6.211 4.401 1.586 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -7.442 3.173 1.207 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -5.719 2.728 1.230 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -4.683 5.248 -0.221 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -4.181 3.579 -0.580 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -4.831 4.611 -1.876 1.00 0.00 H new ATOM 584 N GLU A 40 -8.920 3.320 -1.727 1.00 0.00 N ATOM 585 CA GLU A 40 -10.398 3.139 -1.685 1.00 0.00 C ATOM 586 C GLU A 40 -10.829 1.916 -2.511 1.00 0.00 C ATOM 587 O GLU A 40 -11.734 1.197 -2.136 1.00 0.00 O ATOM 588 CB GLU A 40 -11.070 4.426 -2.202 1.00 0.00 C ATOM 589 CG GLU A 40 -11.221 4.394 -3.728 1.00 0.00 C ATOM 590 CD GLU A 40 -12.487 3.623 -4.116 1.00 0.00 C ATOM 591 OE1 GLU A 40 -13.497 3.813 -3.459 1.00 0.00 O ATOM 592 OE2 GLU A 40 -12.422 2.856 -5.062 1.00 0.00 O ATOM 0 H GLU A 40 -8.602 4.217 -2.093 1.00 0.00 H new ATOM 0 HA GLU A 40 -10.713 2.955 -0.658 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -12.050 4.540 -1.739 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -10.477 5.293 -1.910 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -11.271 5.411 -4.118 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -10.347 3.923 -4.178 1.00 0.00 H new ATOM 599 N GLN A 41 -10.206 1.677 -3.631 1.00 0.00 N ATOM 600 CA GLN A 41 -10.607 0.512 -4.464 1.00 0.00 C ATOM 601 C GLN A 41 -10.535 -0.755 -3.621 1.00 0.00 C ATOM 602 O GLN A 41 -11.483 -1.506 -3.527 1.00 0.00 O ATOM 603 CB GLN A 41 -9.669 0.391 -5.670 1.00 0.00 C ATOM 604 CG GLN A 41 -10.236 -0.630 -6.659 1.00 0.00 C ATOM 605 CD GLN A 41 -9.224 -0.888 -7.766 1.00 0.00 C ATOM 606 OE1 GLN A 41 -8.037 -0.976 -7.518 1.00 0.00 O ATOM 607 NE2 GLN A 41 -9.650 -1.013 -8.988 1.00 0.00 N ATOM 0 H GLN A 41 -9.439 2.237 -4.004 1.00 0.00 H new ATOM 0 HA GLN A 41 -11.627 0.652 -4.822 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -9.558 1.360 -6.156 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -8.676 0.083 -5.342 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -10.469 -1.561 -6.142 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -11.169 -0.259 -7.085 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -10.647 -0.938 -9.191 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -8.987 -1.186 -9.744 1.00 0.00 H new ATOM 616 N CYS A 42 -9.414 -1.004 -3.010 1.00 0.00 N ATOM 617 CA CYS A 42 -9.277 -2.228 -2.178 1.00 0.00 C ATOM 618 C CYS A 42 -9.790 -1.977 -0.750 1.00 0.00 C ATOM 619 O CYS A 42 -10.219 -2.892 -0.076 1.00 0.00 O ATOM 620 CB CYS A 42 -7.810 -2.642 -2.144 1.00 0.00 C ATOM 621 SG CYS A 42 -7.212 -2.855 -3.836 1.00 0.00 S ATOM 0 H CYS A 42 -8.585 -0.412 -3.051 1.00 0.00 H new ATOM 0 HA CYS A 42 -9.876 -3.027 -2.615 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -7.218 -1.885 -1.629 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -7.695 -3.571 -1.585 1.00 0.00 H new ATOM 626 N CYS A 43 -9.757 -0.754 -0.276 1.00 0.00 N ATOM 627 CA CYS A 43 -10.254 -0.485 1.112 1.00 0.00 C ATOM 628 C CYS A 43 -11.771 -0.307 1.086 1.00 0.00 C ATOM 629 O CYS A 43 -12.492 -0.948 1.824 1.00 0.00 O ATOM 630 CB CYS A 43 -9.601 0.783 1.682 1.00 0.00 C ATOM 631 SG CYS A 43 -10.233 1.070 3.357 1.00 0.00 S ATOM 0 H CYS A 43 -9.412 0.061 -0.783 1.00 0.00 H new ATOM 0 HA CYS A 43 -9.992 -1.331 1.747 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -8.517 0.672 1.703 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -9.821 1.639 1.045 1.00 0.00 H new ATOM 636 N HIS A 44 -12.264 0.559 0.244 1.00 0.00 N ATOM 637 CA HIS A 44 -13.736 0.771 0.179 1.00 0.00 C ATOM 638 C HIS A 44 -14.392 -0.453 -0.462 1.00 0.00 C ATOM 639 O HIS A 44 -15.544 -0.751 -0.212 1.00 0.00 O ATOM 640 CB HIS A 44 -14.039 2.025 -0.654 1.00 0.00 C ATOM 641 CG HIS A 44 -15.431 2.517 -0.351 1.00 0.00 C ATOM 642 ND1 HIS A 44 -15.679 3.491 0.608 1.00 0.00 N ATOM 643 CD2 HIS A 44 -16.657 2.182 -0.872 1.00 0.00 C ATOM 644 CE1 HIS A 44 -17.008 3.706 0.634 1.00 0.00 C ATOM 645 NE2 HIS A 44 -17.644 2.934 -0.247 1.00 0.00 N ATOM 0 H HIS A 44 -11.713 1.127 -0.399 1.00 0.00 H new ATOM 0 HA HIS A 44 -14.133 0.909 1.185 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -13.311 2.805 -0.431 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -13.947 1.798 -1.716 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -16.827 1.449 -1.646 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -17.497 4.414 1.286 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -18.648 2.902 -0.425 1.00 0.00 H new ATOM 653 N SER A 45 -13.665 -1.169 -1.287 1.00 0.00 N ATOM 654 CA SER A 45 -14.240 -2.385 -1.947 1.00 0.00 C ATOM 655 C SER A 45 -13.213 -3.520 -1.919 1.00 0.00 C ATOM 656 O SER A 45 -12.030 -3.302 -1.747 1.00 0.00 O ATOM 657 CB SER A 45 -14.607 -2.062 -3.396 1.00 0.00 C ATOM 658 OG SER A 45 -15.279 -0.811 -3.442 1.00 0.00 O ATOM 0 H SER A 45 -12.697 -0.963 -1.532 1.00 0.00 H new ATOM 0 HA SER A 45 -15.136 -2.695 -1.409 1.00 0.00 H new ATOM 0 HB2 SER A 45 -13.708 -2.028 -4.012 1.00 0.00 H new ATOM 0 HB3 SER A 45 -15.245 -2.846 -3.805 1.00 0.00 H new ATOM 0 HG SER A 45 -15.514 -0.600 -4.370 1.00 0.00 H new ATOM 664 N ILE A 46 -13.666 -4.733 -2.082 1.00 0.00 N ATOM 665 CA ILE A 46 -12.742 -5.900 -2.064 1.00 0.00 C ATOM 666 C ILE A 46 -12.113 -6.068 -3.454 1.00 0.00 C ATOM 667 O ILE A 46 -12.722 -6.605 -4.358 1.00 0.00 O ATOM 668 CB ILE A 46 -13.542 -7.168 -1.700 1.00 0.00 C ATOM 669 CG1 ILE A 46 -14.612 -6.857 -0.635 1.00 0.00 C ATOM 670 CG2 ILE A 46 -12.606 -8.245 -1.158 1.00 0.00 C ATOM 671 CD1 ILE A 46 -13.953 -6.441 0.686 1.00 0.00 C ATOM 0 H ILE A 46 -14.648 -4.967 -2.228 1.00 0.00 H new ATOM 0 HA ILE A 46 -11.954 -5.741 -1.328 1.00 0.00 H new ATOM 0 HB ILE A 46 -14.032 -7.524 -2.606 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -15.265 -6.059 -0.989 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -15.239 -7.734 -0.475 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -13.183 -9.135 -0.905 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -11.864 -8.497 -1.916 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -12.102 -7.874 -0.266 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -14.724 -6.225 1.425 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -13.320 -7.251 1.048 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -13.346 -5.550 0.525 1.00 0.00 H new ATOM 683 N CYS A 47 -10.898 -5.614 -3.633 1.00 0.00 N ATOM 684 CA CYS A 47 -10.234 -5.749 -4.967 1.00 0.00 C ATOM 685 C CYS A 47 -9.409 -7.037 -5.004 1.00 0.00 C ATOM 686 O CYS A 47 -8.865 -7.468 -4.007 1.00 0.00 O ATOM 687 CB CYS A 47 -9.315 -4.542 -5.211 1.00 0.00 C ATOM 688 SG CYS A 47 -7.761 -4.741 -4.300 1.00 0.00 S ATOM 0 H CYS A 47 -10.337 -5.156 -2.914 1.00 0.00 H new ATOM 0 HA CYS A 47 -10.996 -5.786 -5.746 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -9.110 -4.442 -6.277 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -9.815 -3.626 -4.896 1.00 0.00 H new ATOM 693 N SER A 48 -9.304 -7.650 -6.152 1.00 0.00 N ATOM 694 CA SER A 48 -8.506 -8.903 -6.261 1.00 0.00 C ATOM 695 C SER A 48 -7.025 -8.541 -6.424 1.00 0.00 C ATOM 696 O SER A 48 -6.677 -7.404 -6.674 1.00 0.00 O ATOM 697 CB SER A 48 -8.987 -9.719 -7.471 1.00 0.00 C ATOM 698 OG SER A 48 -10.354 -9.419 -7.722 1.00 0.00 O ATOM 0 H SER A 48 -9.738 -7.336 -7.020 1.00 0.00 H new ATOM 0 HA SER A 48 -8.635 -9.503 -5.360 1.00 0.00 H new ATOM 0 HB2 SER A 48 -8.383 -9.483 -8.347 1.00 0.00 H new ATOM 0 HB3 SER A 48 -8.865 -10.785 -7.278 1.00 0.00 H new ATOM 0 HG SER A 48 -10.666 -9.936 -8.494 1.00 0.00 H new ATOM 704 N LEU A 49 -6.157 -9.501 -6.290 1.00 0.00 N ATOM 705 CA LEU A 49 -4.704 -9.221 -6.443 1.00 0.00 C ATOM 706 C LEU A 49 -4.466 -8.642 -7.832 1.00 0.00 C ATOM 707 O LEU A 49 -3.617 -7.798 -8.039 1.00 0.00 O ATOM 708 CB LEU A 49 -3.911 -10.524 -6.291 1.00 0.00 C ATOM 709 CG LEU A 49 -4.341 -11.270 -5.016 1.00 0.00 C ATOM 710 CD1 LEU A 49 -3.312 -12.353 -4.680 1.00 0.00 C ATOM 711 CD2 LEU A 49 -4.416 -10.305 -3.835 1.00 0.00 C ATOM 0 H LEU A 49 -6.391 -10.471 -6.080 1.00 0.00 H new ATOM 0 HA LEU A 49 -4.378 -8.514 -5.680 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -4.072 -11.158 -7.163 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -2.844 -10.305 -6.249 1.00 0.00 H new ATOM 0 HG LEU A 49 -5.320 -11.714 -5.194 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -3.620 -12.879 -3.776 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -3.245 -13.060 -5.507 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -2.338 -11.892 -4.517 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -4.721 -10.848 -2.940 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -3.437 -9.855 -3.670 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -5.143 -9.522 -4.050 1.00 0.00 H new ATOM 723 N TYR A 50 -5.229 -9.094 -8.780 1.00 0.00 N ATOM 724 CA TYR A 50 -5.105 -8.608 -10.167 1.00 0.00 C ATOM 725 C TYR A 50 -4.963 -7.091 -10.181 1.00 0.00 C ATOM 726 O TYR A 50 -4.014 -6.542 -10.703 1.00 0.00 O ATOM 727 CB TYR A 50 -6.385 -9.009 -10.898 1.00 0.00 C ATOM 728 CG TYR A 50 -6.115 -9.096 -12.359 1.00 0.00 C ATOM 729 CD1 TYR A 50 -5.533 -10.246 -12.862 1.00 0.00 C ATOM 730 CD2 TYR A 50 -6.443 -8.035 -13.195 1.00 0.00 C ATOM 731 CE1 TYR A 50 -5.269 -10.352 -14.230 1.00 0.00 C ATOM 732 CE2 TYR A 50 -6.185 -8.128 -14.566 1.00 0.00 C ATOM 733 CZ TYR A 50 -5.597 -9.291 -15.087 1.00 0.00 C ATOM 734 OH TYR A 50 -5.339 -9.390 -16.439 1.00 0.00 O ATOM 0 H TYR A 50 -5.952 -9.800 -8.643 1.00 0.00 H new ATOM 0 HA TYR A 50 -4.225 -9.036 -10.647 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -6.744 -9.969 -10.526 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -7.171 -8.278 -10.705 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -5.283 -11.061 -12.198 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -6.895 -7.143 -12.787 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -4.814 -11.248 -14.626 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -6.437 -7.308 -15.222 1.00 0.00 H new ATOM 0 HH TYR A 50 -5.628 -8.568 -16.888 1.00 0.00 H new ATOM 744 N GLN A 51 -5.912 -6.420 -9.613 1.00 0.00 N ATOM 745 CA GLN A 51 -5.855 -4.935 -9.589 1.00 0.00 C ATOM 746 C GLN A 51 -4.616 -4.501 -8.824 1.00 0.00 C ATOM 747 O GLN A 51 -3.914 -3.593 -9.223 1.00 0.00 O ATOM 748 CB GLN A 51 -7.108 -4.382 -8.911 1.00 0.00 C ATOM 749 CG GLN A 51 -8.342 -5.133 -9.440 1.00 0.00 C ATOM 750 CD GLN A 51 -9.605 -4.304 -9.197 1.00 0.00 C ATOM 751 OE1 GLN A 51 -10.332 -4.538 -8.253 1.00 0.00 O ATOM 752 NE2 GLN A 51 -9.900 -3.341 -10.025 1.00 0.00 N ATOM 0 H GLN A 51 -6.729 -6.832 -9.162 1.00 0.00 H new ATOM 0 HA GLN A 51 -5.808 -4.550 -10.608 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -7.032 -4.498 -7.830 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -7.203 -3.315 -9.111 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -8.227 -5.332 -10.506 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -8.430 -6.099 -8.943 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -9.289 -3.145 -10.818 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -10.742 -2.784 -9.880 1.00 0.00 H new ATOM 761 N LEU A 52 -4.325 -5.151 -7.737 1.00 0.00 N ATOM 762 CA LEU A 52 -3.115 -4.774 -6.977 1.00 0.00 C ATOM 763 C LEU A 52 -1.909 -4.998 -7.874 1.00 0.00 C ATOM 764 O LEU A 52 -0.918 -4.299 -7.801 1.00 0.00 O ATOM 765 CB LEU A 52 -3.001 -5.635 -5.725 1.00 0.00 C ATOM 766 CG LEU A 52 -4.175 -5.340 -4.780 1.00 0.00 C ATOM 767 CD1 LEU A 52 -4.014 -6.187 -3.530 1.00 0.00 C ATOM 768 CD2 LEU A 52 -4.189 -3.855 -4.381 1.00 0.00 C ATOM 0 H LEU A 52 -4.869 -5.920 -7.347 1.00 0.00 H new ATOM 0 HA LEU A 52 -3.169 -3.729 -6.671 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -2.998 -6.690 -5.998 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -2.056 -5.434 -5.220 1.00 0.00 H new ATOM 0 HG LEU A 52 -5.111 -5.574 -5.288 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -4.841 -5.989 -2.848 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -4.013 -7.242 -3.803 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -3.072 -5.938 -3.041 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -5.028 -3.666 -3.711 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -3.257 -3.606 -3.874 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -4.292 -3.239 -5.274 1.00 0.00 H new ATOM 780 N GLU A 53 -2.000 -5.971 -8.734 1.00 0.00 N ATOM 781 CA GLU A 53 -0.881 -6.260 -9.663 1.00 0.00 C ATOM 782 C GLU A 53 -0.812 -5.121 -10.684 1.00 0.00 C ATOM 783 O GLU A 53 0.119 -5.011 -11.457 1.00 0.00 O ATOM 784 CB GLU A 53 -1.149 -7.623 -10.358 1.00 0.00 C ATOM 785 CG GLU A 53 0.092 -8.545 -10.292 1.00 0.00 C ATOM 786 CD GLU A 53 0.090 -9.513 -11.480 1.00 0.00 C ATOM 787 OE1 GLU A 53 -0.973 -10.011 -11.812 1.00 0.00 O ATOM 788 OE2 GLU A 53 1.152 -9.738 -12.037 1.00 0.00 O ATOM 0 H GLU A 53 -2.810 -6.583 -8.832 1.00 0.00 H new ATOM 0 HA GLU A 53 0.071 -6.326 -9.137 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -1.996 -8.116 -9.881 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -1.424 -7.454 -11.399 1.00 0.00 H new ATOM 0 HG2 GLU A 53 1.002 -7.945 -10.303 1.00 0.00 H new ATOM 0 HG3 GLU A 53 0.090 -9.104 -9.357 1.00 0.00 H new ATOM 795 N ASN A 54 -1.804 -4.278 -10.680 1.00 0.00 N ATOM 796 CA ASN A 54 -1.834 -3.138 -11.632 1.00 0.00 C ATOM 797 C ASN A 54 -0.851 -2.059 -11.171 1.00 0.00 C ATOM 798 O ASN A 54 -0.323 -1.307 -11.965 1.00 0.00 O ATOM 799 CB ASN A 54 -3.261 -2.566 -11.671 1.00 0.00 C ATOM 800 CG ASN A 54 -3.490 -1.809 -12.979 1.00 0.00 C ATOM 801 OD1 ASN A 54 -2.562 -1.292 -13.570 1.00 0.00 O ATOM 802 ND2 ASN A 54 -4.701 -1.724 -13.459 1.00 0.00 N ATOM 0 H ASN A 54 -2.604 -4.332 -10.050 1.00 0.00 H new ATOM 0 HA ASN A 54 -1.546 -3.474 -12.628 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -3.987 -3.374 -11.578 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -3.416 -1.898 -10.824 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -4.870 -1.223 -14.331 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -5.478 -2.158 -12.962 1.00 0.00 H new ATOM 809 N TYR A 55 -0.609 -1.975 -9.888 1.00 0.00 N ATOM 810 CA TYR A 55 0.332 -0.941 -9.357 1.00 0.00 C ATOM 811 C TYR A 55 1.687 -1.579 -9.040 1.00 0.00 C ATOM 812 O TYR A 55 2.561 -0.946 -8.481 1.00 0.00 O ATOM 813 CB TYR A 55 -0.262 -0.344 -8.081 1.00 0.00 C ATOM 814 CG TYR A 55 -1.724 -0.064 -8.306 1.00 0.00 C ATOM 815 CD1 TYR A 55 -2.656 -1.078 -8.110 1.00 0.00 C ATOM 816 CD2 TYR A 55 -2.139 1.203 -8.715 1.00 0.00 C ATOM 817 CE1 TYR A 55 -4.022 -0.833 -8.322 1.00 0.00 C ATOM 818 CE2 TYR A 55 -3.500 1.455 -8.930 1.00 0.00 C ATOM 819 CZ TYR A 55 -4.442 0.437 -8.733 1.00 0.00 C ATOM 820 OH TYR A 55 -5.783 0.686 -8.945 1.00 0.00 O ATOM 0 H TYR A 55 -1.025 -2.581 -9.181 1.00 0.00 H new ATOM 0 HA TYR A 55 0.476 -0.160 -10.104 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -0.135 -1.035 -7.247 1.00 0.00 H new ATOM 0 HB3 TYR A 55 0.261 0.575 -7.816 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -2.328 -2.057 -7.794 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -1.413 1.988 -8.866 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -4.745 -1.621 -8.169 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -3.823 2.435 -9.248 1.00 0.00 H new ATOM 0 HH TYR A 55 -6.320 0.062 -8.413 1.00 0.00 H new ATOM 830 N CYS A 56 1.879 -2.824 -9.390 1.00 0.00 N ATOM 831 CA CYS A 56 3.188 -3.477 -9.099 1.00 0.00 C ATOM 832 C CYS A 56 4.209 -3.065 -10.162 1.00 0.00 C ATOM 833 O CYS A 56 4.161 -3.515 -11.289 1.00 0.00 O ATOM 834 CB CYS A 56 3.026 -4.997 -9.117 1.00 0.00 C ATOM 835 SG CYS A 56 2.128 -5.536 -7.639 1.00 0.00 S ATOM 0 H CYS A 56 1.192 -3.412 -9.861 1.00 0.00 H new ATOM 0 HA CYS A 56 3.534 -3.163 -8.114 1.00 0.00 H new ATOM 0 HB2 CYS A 56 2.487 -5.304 -10.013 1.00 0.00 H new ATOM 0 HB3 CYS A 56 4.005 -5.476 -9.154 1.00 0.00 H new ATOM 840 N ASN A 57 5.135 -2.214 -9.811 1.00 0.00 N ATOM 841 CA ASN A 57 6.161 -1.773 -10.801 1.00 0.00 C ATOM 842 C ASN A 57 5.478 -1.403 -12.120 1.00 0.00 C ATOM 843 O ASN A 57 5.528 -2.207 -13.036 1.00 0.00 O ATOM 844 CB ASN A 57 7.156 -2.910 -11.045 1.00 0.00 C ATOM 845 CG ASN A 57 8.188 -2.469 -12.083 1.00 0.00 C ATOM 846 OD1 ASN A 57 8.093 -2.823 -13.241 1.00 0.00 O ATOM 847 ND2 ASN A 57 9.177 -1.708 -11.712 1.00 0.00 N ATOM 848 OXT ASN A 57 4.916 -0.323 -12.191 1.00 0.00 O ATOM 0 H ASN A 57 5.226 -1.805 -8.881 1.00 0.00 H new ATOM 0 HA ASN A 57 6.689 -0.903 -10.410 1.00 0.00 H new ATOM 0 HB2 ASN A 57 7.653 -3.179 -10.113 1.00 0.00 H new ATOM 0 HB3 ASN A 57 6.631 -3.799 -11.394 1.00 0.00 H new ATOM 0 HD21 ASN A 57 9.874 -1.408 -12.394 1.00 0.00 H new ATOM 0 HD22 ASN A 57 9.255 -1.412 -10.739 1.00 0.00 H new