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 41 GLN :FLIP amide:sc= -1.69 F(o=-6.6!,f=-5) USER MOD Set 1.2: A 51 GLN :FLIP amide:sc= -3.82 F(o=-7.1!,f=-5) USER MOD Set 1.3: A 55 TYR OH : rot 103:sc= 0.535 USER MOD Set 2.1: A 1 PHE N :NH3+ 172:sc= -2.26! (180deg=-0.263) USER MOD Set 2.2: A 4 GLN :FLIP amide:sc= -2.12! C(o=-14!,f=-4.4!) USER MOD Single : A 3 ASN : amide:sc= -1.01 K(o=-1,f=-4!) USER MOD Single : A 5 HIS : no HD1:sc= -0.0506 K(o=-0.051,f=-2!) 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= -0.23 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=0.000242 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 ASN : amide:sc=-0.00856 X(o=-0.0086,f=-0.39) USER MOD Single : A 57 ASN : amide:sc= -0.883! C(o=-0.88!,f=-0.93!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -5.558 -12.428 2.921 1.00 0.00 N ATOM 2 CA PHE A 1 -5.352 -11.605 1.697 1.00 0.00 C ATOM 3 C PHE A 1 -6.252 -12.149 0.584 1.00 0.00 C ATOM 4 O PHE A 1 -5.909 -12.111 -0.580 1.00 0.00 O ATOM 5 CB PHE A 1 -3.881 -11.715 1.273 1.00 0.00 C ATOM 6 CG PHE A 1 -3.448 -10.626 0.316 1.00 0.00 C ATOM 7 CD1 PHE A 1 -4.356 -9.755 -0.302 1.00 0.00 C ATOM 8 CD2 PHE A 1 -2.084 -10.501 0.047 1.00 0.00 C ATOM 9 CE1 PHE A 1 -3.889 -8.780 -1.174 1.00 0.00 C ATOM 10 CE2 PHE A 1 -1.622 -9.523 -0.823 1.00 0.00 C ATOM 11 CZ PHE A 1 -2.520 -8.661 -1.436 1.00 0.00 C ATOM 0 H1 PHE A 1 -4.859 -12.159 3.642 1.00 0.00 H new ATOM 0 H2 PHE A 1 -6.516 -12.266 3.291 1.00 0.00 H new ATOM 0 H3 PHE A 1 -5.443 -13.435 2.686 1.00 0.00 H new ATOM 0 HA PHE A 1 -5.600 -10.561 1.890 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -3.251 -11.679 2.162 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -3.717 -12.686 0.805 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -5.414 -9.842 -0.101 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -1.382 -11.171 0.520 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -4.587 -8.109 -1.653 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -0.564 -9.433 -1.023 1.00 0.00 H new ATOM 0 HZ PHE A 1 -2.163 -7.900 -2.114 1.00 0.00 H new ATOM 23 N VAL A 2 -7.393 -12.678 0.943 1.00 0.00 N ATOM 24 CA VAL A 2 -8.321 -13.260 -0.076 1.00 0.00 C ATOM 25 C VAL A 2 -9.508 -12.316 -0.329 1.00 0.00 C ATOM 26 O VAL A 2 -9.454 -11.447 -1.176 1.00 0.00 O ATOM 27 CB VAL A 2 -8.837 -14.602 0.472 1.00 0.00 C ATOM 28 CG1 VAL A 2 -7.828 -15.713 0.157 1.00 0.00 C ATOM 29 CG2 VAL A 2 -9.014 -14.499 1.998 1.00 0.00 C ATOM 0 H VAL A 2 -7.725 -12.733 1.906 1.00 0.00 H new ATOM 0 HA VAL A 2 -7.794 -13.401 -1.020 1.00 0.00 H new ATOM 0 HB VAL A 2 -9.793 -14.836 0.004 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.198 -16.661 0.547 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.697 -15.791 -0.922 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -6.871 -15.478 0.622 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -9.380 -15.449 2.387 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -8.056 -14.262 2.460 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -9.732 -13.712 2.229 1.00 0.00 H new ATOM 39 N ASN A 3 -10.583 -12.495 0.395 1.00 0.00 N ATOM 40 CA ASN A 3 -11.792 -11.631 0.207 1.00 0.00 C ATOM 41 C ASN A 3 -11.829 -10.552 1.287 1.00 0.00 C ATOM 42 O ASN A 3 -12.878 -10.050 1.641 1.00 0.00 O ATOM 43 CB ASN A 3 -13.056 -12.490 0.306 1.00 0.00 C ATOM 44 CG ASN A 3 -12.900 -13.737 -0.563 1.00 0.00 C ATOM 45 OD1 ASN A 3 -12.097 -14.600 -0.272 1.00 0.00 O ATOM 46 ND2 ASN A 3 -13.645 -13.870 -1.623 1.00 0.00 N ATOM 0 H ASN A 3 -10.678 -13.210 1.116 1.00 0.00 H new ATOM 0 HA ASN A 3 -11.746 -11.159 -0.775 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -13.232 -12.777 1.343 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -13.924 -11.916 -0.018 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -13.554 -14.700 -2.209 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -14.319 -13.145 -1.867 1.00 0.00 H new ATOM 53 N GLN A 4 -10.695 -10.196 1.816 1.00 0.00 N ATOM 54 CA GLN A 4 -10.650 -9.153 2.884 1.00 0.00 C ATOM 55 C GLN A 4 -10.339 -7.790 2.256 1.00 0.00 C ATOM 56 O GLN A 4 -9.839 -7.697 1.152 1.00 0.00 O ATOM 57 CB GLN A 4 -9.569 -9.525 3.916 1.00 0.00 C ATOM 58 CG GLN A 4 -8.447 -10.324 3.239 1.00 0.00 C ATOM 59 CD GLN A 4 -7.360 -10.648 4.262 1.00 0.00 C ATOM 60 OE1 GLN A 4 -7.213 -11.883 4.658 1.00 0.00 O flip ATOM 61 NE2 GLN A 4 -6.639 -9.775 4.703 1.00 0.00 N flip ATOM 0 H GLN A 4 -9.788 -10.584 1.555 1.00 0.00 H new ATOM 0 HA GLN A 4 -11.616 -9.097 3.386 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -9.161 -8.621 4.368 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -10.010 -10.113 4.721 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -8.847 -11.245 2.815 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -8.025 -9.750 2.414 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -6.756 -8.811 4.392 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -5.916 -10.006 5.385 1.00 0.00 H new ATOM 70 N HIS A 5 -10.652 -6.733 2.956 1.00 0.00 N ATOM 71 CA HIS A 5 -10.407 -5.360 2.421 1.00 0.00 C ATOM 72 C HIS A 5 -9.059 -4.829 2.924 1.00 0.00 C ATOM 73 O HIS A 5 -8.717 -4.961 4.083 1.00 0.00 O ATOM 74 CB HIS A 5 -11.533 -4.435 2.899 1.00 0.00 C ATOM 75 CG HIS A 5 -11.900 -4.782 4.316 1.00 0.00 C ATOM 76 ND1 HIS A 5 -12.837 -5.761 4.619 1.00 0.00 N ATOM 77 CD2 HIS A 5 -11.468 -4.289 5.523 1.00 0.00 C ATOM 78 CE1 HIS A 5 -12.937 -5.825 5.961 1.00 0.00 C ATOM 79 NE2 HIS A 5 -12.125 -4.950 6.553 1.00 0.00 N ATOM 0 H HIS A 5 -11.071 -6.761 3.885 1.00 0.00 H new ATOM 0 HA HIS A 5 -10.386 -5.393 1.332 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -11.213 -3.395 2.839 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -12.403 -4.539 2.251 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -10.732 -3.509 5.651 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -13.593 -6.500 6.490 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -12.010 -4.797 7.555 1.00 0.00 H new ATOM 87 N LEU A 6 -8.297 -4.222 2.052 1.00 0.00 N ATOM 88 CA LEU A 6 -6.969 -3.664 2.451 1.00 0.00 C ATOM 89 C LEU A 6 -7.128 -2.164 2.732 1.00 0.00 C ATOM 90 O LEU A 6 -7.674 -1.429 1.934 1.00 0.00 O ATOM 91 CB LEU A 6 -5.967 -3.862 1.291 1.00 0.00 C ATOM 92 CG LEU A 6 -5.196 -5.209 1.395 1.00 0.00 C ATOM 93 CD1 LEU A 6 -6.032 -6.322 2.049 1.00 0.00 C ATOM 94 CD2 LEU A 6 -4.794 -5.662 -0.014 1.00 0.00 C ATOM 0 H LEU A 6 -8.540 -4.087 1.071 1.00 0.00 H new ATOM 0 HA LEU A 6 -6.602 -4.173 3.342 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.502 -3.826 0.342 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -5.254 -3.038 1.286 1.00 0.00 H new ATOM 0 HG LEU A 6 -4.323 -5.037 2.025 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.444 -7.239 2.096 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.314 -6.020 3.058 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -6.931 -6.497 1.458 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.253 -6.606 0.048 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -5.689 -5.796 -0.622 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.155 -4.906 -0.471 1.00 0.00 H new ATOM 106 N CYS A 7 -6.643 -1.706 3.855 1.00 0.00 N ATOM 107 CA CYS A 7 -6.752 -0.253 4.187 1.00 0.00 C ATOM 108 C CYS A 7 -5.490 0.191 4.929 1.00 0.00 C ATOM 109 O CYS A 7 -5.119 -0.374 5.938 1.00 0.00 O ATOM 110 CB CYS A 7 -7.975 -0.023 5.077 1.00 0.00 C ATOM 111 SG CYS A 7 -9.473 -0.503 4.180 1.00 0.00 S ATOM 0 H CYS A 7 -6.175 -2.276 4.559 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.859 0.325 3.269 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.885 -0.605 5.994 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -8.033 1.025 5.369 1.00 0.00 H new ATOM 116 N GLY A 8 -4.832 1.204 4.437 1.00 0.00 N ATOM 117 CA GLY A 8 -3.595 1.694 5.114 1.00 0.00 C ATOM 118 C GLY A 8 -2.453 0.688 4.927 1.00 0.00 C ATOM 119 O GLY A 8 -2.387 -0.018 3.940 1.00 0.00 O ATOM 0 H GLY A 8 -5.096 1.715 3.595 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.307 2.662 4.704 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.788 1.842 6.176 1.00 0.00 H new ATOM 123 N SER A 9 -1.547 0.629 5.870 1.00 0.00 N ATOM 124 CA SER A 9 -0.394 -0.316 5.764 1.00 0.00 C ATOM 125 C SER A 9 -0.873 -1.687 5.279 1.00 0.00 C ATOM 126 O SER A 9 -0.149 -2.403 4.616 1.00 0.00 O ATOM 127 CB SER A 9 0.264 -0.467 7.136 1.00 0.00 C ATOM 128 OG SER A 9 0.613 0.819 7.632 1.00 0.00 O ATOM 0 H SER A 9 -1.557 1.200 6.715 1.00 0.00 H new ATOM 0 HA SER A 9 0.325 0.082 5.048 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.418 -0.963 7.827 1.00 0.00 H new ATOM 0 HB3 SER A 9 1.153 -1.094 7.059 1.00 0.00 H new ATOM 0 HG SER A 9 1.034 0.727 8.512 1.00 0.00 H new ATOM 134 N ASP A 10 -2.083 -2.064 5.597 1.00 0.00 N ATOM 135 CA ASP A 10 -2.588 -3.389 5.142 1.00 0.00 C ATOM 136 C ASP A 10 -2.309 -3.537 3.646 1.00 0.00 C ATOM 137 O ASP A 10 -1.756 -4.523 3.199 1.00 0.00 O ATOM 138 CB ASP A 10 -4.096 -3.473 5.400 1.00 0.00 C ATOM 139 CG ASP A 10 -4.352 -3.800 6.874 1.00 0.00 C ATOM 140 OD1 ASP A 10 -4.333 -4.972 7.212 1.00 0.00 O ATOM 141 OD2 ASP A 10 -4.562 -2.873 7.639 1.00 0.00 O ATOM 0 H ASP A 10 -2.740 -1.513 6.150 1.00 0.00 H new ATOM 0 HA ASP A 10 -2.087 -4.188 5.688 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -4.572 -2.528 5.140 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -4.541 -4.239 4.765 1.00 0.00 H new ATOM 146 N LEU A 11 -2.685 -2.560 2.870 1.00 0.00 N ATOM 147 CA LEU A 11 -2.438 -2.638 1.406 1.00 0.00 C ATOM 148 C LEU A 11 -0.945 -2.873 1.158 1.00 0.00 C ATOM 149 O LEU A 11 -0.556 -3.805 0.484 1.00 0.00 O ATOM 150 CB LEU A 11 -2.871 -1.321 0.736 1.00 0.00 C ATOM 151 CG LEU A 11 -2.433 -1.302 -0.736 1.00 0.00 C ATOM 152 CD1 LEU A 11 -2.885 -2.575 -1.437 1.00 0.00 C ATOM 153 CD2 LEU A 11 -3.063 -0.106 -1.454 1.00 0.00 C ATOM 0 H LEU A 11 -3.153 -1.711 3.187 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.014 -3.461 0.983 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -3.953 -1.210 0.802 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.431 -0.475 1.264 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.346 -1.228 -0.767 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.568 -2.548 -2.480 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.440 -3.439 -0.944 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -3.971 -2.650 -1.390 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.747 -0.100 -2.497 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.149 -0.183 -1.404 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.742 0.818 -0.973 1.00 0.00 H new ATOM 165 N VAL A 12 -0.109 -2.026 1.694 1.00 0.00 N ATOM 166 CA VAL A 12 1.360 -2.186 1.486 1.00 0.00 C ATOM 167 C VAL A 12 1.768 -3.642 1.722 1.00 0.00 C ATOM 168 O VAL A 12 2.190 -4.332 0.816 1.00 0.00 O ATOM 169 CB VAL A 12 2.116 -1.290 2.472 1.00 0.00 C ATOM 170 CG1 VAL A 12 3.605 -1.263 2.110 1.00 0.00 C ATOM 171 CG2 VAL A 12 1.552 0.132 2.407 1.00 0.00 C ATOM 0 H VAL A 12 -0.380 -1.228 2.269 1.00 0.00 H new ATOM 0 HA VAL A 12 1.605 -1.903 0.462 1.00 0.00 H new ATOM 0 HB VAL A 12 1.996 -1.685 3.481 1.00 0.00 H new ATOM 0 HG11 VAL A 12 4.139 -0.625 2.814 1.00 0.00 H new ATOM 0 HG12 VAL A 12 4.010 -2.274 2.158 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.727 -0.871 1.100 1.00 0.00 H new ATOM 0 HG21 VAL A 12 2.090 0.769 3.109 1.00 0.00 H new ATOM 0 HG22 VAL A 12 1.670 0.524 1.397 1.00 0.00 H new ATOM 0 HG23 VAL A 12 0.494 0.116 2.669 1.00 0.00 H new ATOM 181 N GLU A 13 1.652 -4.114 2.934 1.00 0.00 N ATOM 182 CA GLU A 13 2.042 -5.524 3.223 1.00 0.00 C ATOM 183 C GLU A 13 1.424 -6.444 2.175 1.00 0.00 C ATOM 184 O GLU A 13 1.948 -7.494 1.871 1.00 0.00 O ATOM 185 CB GLU A 13 1.537 -5.921 4.610 1.00 0.00 C ATOM 186 CG GLU A 13 2.143 -4.990 5.662 1.00 0.00 C ATOM 187 CD GLU A 13 1.867 -5.547 7.060 1.00 0.00 C ATOM 188 OE1 GLU A 13 2.581 -6.447 7.470 1.00 0.00 O ATOM 189 OE2 GLU A 13 0.945 -5.064 7.697 1.00 0.00 O ATOM 0 H GLU A 13 1.305 -3.586 3.735 1.00 0.00 H new ATOM 0 HA GLU A 13 3.128 -5.614 3.194 1.00 0.00 H new ATOM 0 HB2 GLU A 13 0.449 -5.864 4.642 1.00 0.00 H new ATOM 0 HB3 GLU A 13 1.808 -6.955 4.825 1.00 0.00 H new ATOM 0 HG2 GLU A 13 3.217 -4.895 5.503 1.00 0.00 H new ATOM 0 HG3 GLU A 13 1.717 -3.991 5.567 1.00 0.00 H new ATOM 196 N ALA A 14 0.312 -6.054 1.616 1.00 0.00 N ATOM 197 CA ALA A 14 -0.337 -6.904 0.583 1.00 0.00 C ATOM 198 C ALA A 14 0.378 -6.700 -0.759 1.00 0.00 C ATOM 199 O ALA A 14 0.837 -7.644 -1.368 1.00 0.00 O ATOM 200 CB ALA A 14 -1.832 -6.537 0.490 1.00 0.00 C ATOM 0 H ALA A 14 -0.174 -5.183 1.831 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.262 -7.958 0.852 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.313 -7.158 -0.266 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.309 -6.707 1.455 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -1.932 -5.487 0.215 1.00 0.00 H new ATOM 206 N LEU A 15 0.501 -5.487 -1.230 1.00 0.00 N ATOM 207 CA LEU A 15 1.209 -5.294 -2.527 1.00 0.00 C ATOM 208 C LEU A 15 2.565 -6.004 -2.454 1.00 0.00 C ATOM 209 O LEU A 15 3.052 -6.539 -3.429 1.00 0.00 O ATOM 210 CB LEU A 15 1.447 -3.803 -2.810 1.00 0.00 C ATOM 211 CG LEU A 15 0.147 -3.119 -3.293 1.00 0.00 C ATOM 212 CD1 LEU A 15 0.211 -1.608 -3.016 1.00 0.00 C ATOM 213 CD2 LEU A 15 -0.024 -3.317 -4.805 1.00 0.00 C ATOM 0 H LEU A 15 0.150 -4.639 -0.784 1.00 0.00 H new ATOM 0 HA LEU A 15 0.593 -5.706 -3.327 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.808 -3.310 -1.907 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.224 -3.692 -3.566 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.691 -3.566 -2.758 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.709 -1.136 -3.360 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.328 -1.439 -1.946 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.060 -1.177 -3.546 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.943 -2.831 -5.134 1.00 0.00 H new ATOM 0 HD22 LEU A 15 0.826 -2.878 -5.328 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -0.077 -4.382 -5.029 1.00 0.00 H new ATOM 225 N TYR A 16 3.180 -6.003 -1.300 1.00 0.00 N ATOM 226 CA TYR A 16 4.506 -6.667 -1.162 1.00 0.00 C ATOM 227 C TYR A 16 4.457 -8.084 -1.745 1.00 0.00 C ATOM 228 O TYR A 16 5.300 -8.455 -2.534 1.00 0.00 O ATOM 229 CB TYR A 16 4.903 -6.707 0.314 1.00 0.00 C ATOM 230 CG TYR A 16 6.214 -7.447 0.465 1.00 0.00 C ATOM 231 CD1 TYR A 16 7.378 -6.938 -0.125 1.00 0.00 C ATOM 232 CD2 TYR A 16 6.265 -8.638 1.194 1.00 0.00 C ATOM 233 CE1 TYR A 16 8.591 -7.624 0.015 1.00 0.00 C ATOM 234 CE2 TYR A 16 7.477 -9.324 1.334 1.00 0.00 C ATOM 235 CZ TYR A 16 8.641 -8.817 0.745 1.00 0.00 C ATOM 236 OH TYR A 16 9.836 -9.492 0.883 1.00 0.00 O ATOM 0 H TYR A 16 2.820 -5.571 -0.449 1.00 0.00 H new ATOM 0 HA TYR A 16 5.252 -6.098 -1.717 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.999 -5.693 0.703 1.00 0.00 H new ATOM 0 HB3 TYR A 16 4.126 -7.200 0.897 1.00 0.00 H new ATOM 0 HD1 TYR A 16 7.340 -6.017 -0.688 1.00 0.00 H new ATOM 0 HD2 TYR A 16 5.368 -9.030 1.650 1.00 0.00 H new ATOM 0 HE1 TYR A 16 9.488 -7.232 -0.441 1.00 0.00 H new ATOM 0 HE2 TYR A 16 7.514 -10.245 1.897 1.00 0.00 H new ATOM 0 HH TYR A 16 9.695 -10.300 1.420 1.00 0.00 H new ATOM 246 N LEU A 17 3.484 -8.883 -1.387 1.00 0.00 N ATOM 247 CA LEU A 17 3.425 -10.260 -1.964 1.00 0.00 C ATOM 248 C LEU A 17 3.093 -10.151 -3.448 1.00 0.00 C ATOM 249 O LEU A 17 3.749 -10.725 -4.294 1.00 0.00 O ATOM 250 CB LEU A 17 2.321 -11.090 -1.305 1.00 0.00 C ATOM 251 CG LEU A 17 2.557 -11.233 0.206 1.00 0.00 C ATOM 252 CD1 LEU A 17 2.270 -9.902 0.923 1.00 0.00 C ATOM 253 CD2 LEU A 17 1.629 -12.333 0.752 1.00 0.00 C ATOM 0 H LEU A 17 2.739 -8.647 -0.731 1.00 0.00 H new ATOM 0 HA LEU A 17 4.388 -10.742 -1.796 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.354 -10.618 -1.481 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.282 -12.078 -1.764 1.00 0.00 H new ATOM 0 HG LEU A 17 3.598 -11.502 0.386 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.442 -10.021 1.993 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.931 -9.128 0.533 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.233 -9.613 0.752 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.788 -12.444 1.825 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.591 -12.059 0.565 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.850 -13.277 0.253 1.00 0.00 H new ATOM 265 N VAL A 18 2.062 -9.418 -3.760 1.00 0.00 N ATOM 266 CA VAL A 18 1.650 -9.260 -5.180 1.00 0.00 C ATOM 267 C VAL A 18 2.857 -8.855 -6.025 1.00 0.00 C ATOM 268 O VAL A 18 3.222 -9.523 -6.972 1.00 0.00 O ATOM 269 CB VAL A 18 0.585 -8.161 -5.267 1.00 0.00 C ATOM 270 CG1 VAL A 18 0.057 -8.047 -6.688 1.00 0.00 C ATOM 271 CG2 VAL A 18 -0.583 -8.489 -4.338 1.00 0.00 C ATOM 0 H VAL A 18 1.483 -8.918 -3.086 1.00 0.00 H new ATOM 0 HA VAL A 18 1.249 -10.203 -5.552 1.00 0.00 H new ATOM 0 HB VAL A 18 1.044 -7.218 -4.970 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -0.698 -7.263 -6.734 1.00 0.00 H new ATOM 0 HG12 VAL A 18 0.877 -7.801 -7.362 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -0.387 -8.996 -6.988 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -1.335 -7.702 -4.407 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -1.026 -9.441 -4.632 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -0.223 -8.558 -3.311 1.00 0.00 H new ATOM 281 N CYS A 19 3.464 -7.754 -5.697 1.00 0.00 N ATOM 282 CA CYS A 19 4.632 -7.281 -6.485 1.00 0.00 C ATOM 283 C CYS A 19 5.868 -8.105 -6.125 1.00 0.00 C ATOM 284 O CYS A 19 6.801 -8.218 -6.893 1.00 0.00 O ATOM 285 CB CYS A 19 4.877 -5.811 -6.155 1.00 0.00 C ATOM 286 SG CYS A 19 3.289 -4.950 -6.018 1.00 0.00 S ATOM 0 H CYS A 19 3.201 -7.157 -4.913 1.00 0.00 H new ATOM 0 HA CYS A 19 4.433 -7.396 -7.551 1.00 0.00 H new ATOM 0 HB2 CYS A 19 5.431 -5.725 -5.221 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.487 -5.350 -6.932 1.00 0.00 H new ATOM 291 N GLY A 20 5.873 -8.686 -4.965 1.00 0.00 N ATOM 292 CA GLY A 20 7.041 -9.511 -4.551 1.00 0.00 C ATOM 293 C GLY A 20 8.331 -8.700 -4.684 1.00 0.00 C ATOM 294 O GLY A 20 8.431 -7.588 -4.203 1.00 0.00 O ATOM 0 H GLY A 20 5.118 -8.627 -4.281 1.00 0.00 H new ATOM 0 HA2 GLY A 20 6.915 -9.842 -3.520 1.00 0.00 H new ATOM 0 HA3 GLY A 20 7.100 -10.407 -5.169 1.00 0.00 H new ATOM 298 N GLU A 21 9.324 -9.254 -5.324 1.00 0.00 N ATOM 299 CA GLU A 21 10.616 -8.527 -5.480 1.00 0.00 C ATOM 300 C GLU A 21 10.490 -7.459 -6.564 1.00 0.00 C ATOM 301 O GLU A 21 11.339 -6.602 -6.702 1.00 0.00 O ATOM 302 CB GLU A 21 11.707 -9.518 -5.885 1.00 0.00 C ATOM 303 CG GLU A 21 11.984 -10.474 -4.724 1.00 0.00 C ATOM 304 CD GLU A 21 13.245 -11.286 -5.020 1.00 0.00 C ATOM 305 OE1 GLU A 21 13.181 -12.152 -5.877 1.00 0.00 O ATOM 306 OE2 GLU A 21 14.254 -11.029 -4.384 1.00 0.00 O ATOM 0 H GLU A 21 9.296 -10.182 -5.747 1.00 0.00 H new ATOM 0 HA GLU A 21 10.872 -8.052 -4.533 1.00 0.00 H new ATOM 0 HB2 GLU A 21 11.395 -10.079 -6.766 1.00 0.00 H new ATOM 0 HB3 GLU A 21 12.617 -8.983 -6.155 1.00 0.00 H new ATOM 0 HG2 GLU A 21 12.110 -9.912 -3.799 1.00 0.00 H new ATOM 0 HG3 GLU A 21 11.135 -11.142 -4.579 1.00 0.00 H new ATOM 313 N ARG A 22 9.446 -7.503 -7.341 1.00 0.00 N ATOM 314 CA ARG A 22 9.289 -6.489 -8.416 1.00 0.00 C ATOM 315 C ARG A 22 9.320 -5.091 -7.802 1.00 0.00 C ATOM 316 O ARG A 22 9.690 -4.129 -8.446 1.00 0.00 O ATOM 317 CB ARG A 22 7.950 -6.694 -9.128 1.00 0.00 C ATOM 318 CG ARG A 22 7.835 -8.144 -9.627 1.00 0.00 C ATOM 319 CD ARG A 22 6.372 -8.469 -10.022 1.00 0.00 C ATOM 320 NE ARG A 22 6.324 -9.094 -11.389 1.00 0.00 N ATOM 321 CZ ARG A 22 6.856 -8.510 -12.432 1.00 0.00 C ATOM 322 NH1 ARG A 22 7.367 -7.314 -12.328 1.00 0.00 N ATOM 323 NH2 ARG A 22 6.850 -9.115 -13.588 1.00 0.00 N ATOM 0 H ARG A 22 8.698 -8.194 -7.278 1.00 0.00 H new ATOM 0 HA ARG A 22 10.103 -6.597 -9.133 1.00 0.00 H new ATOM 0 HB2 ARG A 22 7.129 -6.469 -8.447 1.00 0.00 H new ATOM 0 HB3 ARG A 22 7.866 -6.004 -9.968 1.00 0.00 H new ATOM 0 HG2 ARG A 22 8.491 -8.292 -10.485 1.00 0.00 H new ATOM 0 HG3 ARG A 22 8.168 -8.830 -8.848 1.00 0.00 H new ATOM 0 HD2 ARG A 22 5.933 -9.147 -9.290 1.00 0.00 H new ATOM 0 HD3 ARG A 22 5.775 -7.557 -10.011 1.00 0.00 H new ATOM 0 HE ARG A 22 5.865 -9.997 -11.506 1.00 0.00 H new ATOM 0 HH11 ARG A 22 7.353 -6.830 -11.430 1.00 0.00 H new ATOM 0 HH12 ARG A 22 7.781 -6.863 -13.144 1.00 0.00 H new ATOM 0 HH21 ARG A 22 6.431 -10.041 -13.677 1.00 0.00 H new ATOM 0 HH22 ARG A 22 7.264 -8.662 -14.403 1.00 0.00 H new ATOM 337 N GLY A 23 8.922 -4.966 -6.566 1.00 0.00 N ATOM 338 CA GLY A 23 8.918 -3.625 -5.925 1.00 0.00 C ATOM 339 C GLY A 23 7.728 -2.833 -6.461 1.00 0.00 C ATOM 340 O GLY A 23 7.233 -3.100 -7.538 1.00 0.00 O ATOM 0 H GLY A 23 8.601 -5.733 -5.975 1.00 0.00 H new ATOM 0 HA2 GLY A 23 8.850 -3.724 -4.842 1.00 0.00 H new ATOM 0 HA3 GLY A 23 9.849 -3.100 -6.139 1.00 0.00 H new ATOM 344 N PHE A 24 7.250 -1.869 -5.724 1.00 0.00 N ATOM 345 CA PHE A 24 6.085 -1.084 -6.205 1.00 0.00 C ATOM 346 C PHE A 24 6.061 0.283 -5.531 1.00 0.00 C ATOM 347 O PHE A 24 6.830 0.564 -4.633 1.00 0.00 O ATOM 348 CB PHE A 24 4.801 -1.838 -5.872 1.00 0.00 C ATOM 349 CG PHE A 24 4.606 -1.879 -4.373 1.00 0.00 C ATOM 350 CD1 PHE A 24 5.153 -2.928 -3.627 1.00 0.00 C ATOM 351 CD2 PHE A 24 3.873 -0.871 -3.729 1.00 0.00 C ATOM 352 CE1 PHE A 24 4.967 -2.974 -2.241 1.00 0.00 C ATOM 353 CE2 PHE A 24 3.690 -0.919 -2.342 1.00 0.00 C ATOM 354 CZ PHE A 24 4.235 -1.971 -1.600 1.00 0.00 C ATOM 0 H PHE A 24 7.616 -1.593 -4.813 1.00 0.00 H new ATOM 0 HA PHE A 24 6.165 -0.946 -7.283 1.00 0.00 H new ATOM 0 HB2 PHE A 24 3.949 -1.351 -6.346 1.00 0.00 H new ATOM 0 HB3 PHE A 24 4.850 -2.852 -6.270 1.00 0.00 H new ATOM 0 HD1 PHE A 24 5.720 -3.703 -4.121 1.00 0.00 H new ATOM 0 HD2 PHE A 24 3.451 -0.059 -4.302 1.00 0.00 H new ATOM 0 HE1 PHE A 24 5.389 -3.785 -1.666 1.00 0.00 H new ATOM 0 HE2 PHE A 24 3.127 -0.143 -1.845 1.00 0.00 H new ATOM 0 HZ PHE A 24 4.090 -2.009 -0.530 1.00 0.00 H new ATOM 364 N PHE A 25 5.171 1.129 -5.968 1.00 0.00 N ATOM 365 CA PHE A 25 5.049 2.499 -5.384 1.00 0.00 C ATOM 366 C PHE A 25 3.684 2.648 -4.715 1.00 0.00 C ATOM 367 O PHE A 25 2.676 2.221 -5.241 1.00 0.00 O ATOM 368 CB PHE A 25 5.167 3.534 -6.505 1.00 0.00 C ATOM 369 CG PHE A 25 4.159 3.218 -7.590 1.00 0.00 C ATOM 370 CD1 PHE A 25 2.821 3.615 -7.447 1.00 0.00 C ATOM 371 CD2 PHE A 25 4.562 2.520 -8.735 1.00 0.00 C ATOM 372 CE1 PHE A 25 1.889 3.314 -8.451 1.00 0.00 C ATOM 373 CE2 PHE A 25 3.630 2.221 -9.737 1.00 0.00 C ATOM 374 CZ PHE A 25 2.295 2.617 -9.595 1.00 0.00 C ATOM 0 H PHE A 25 4.510 0.928 -6.718 1.00 0.00 H new ATOM 0 HA PHE A 25 5.838 2.653 -4.648 1.00 0.00 H new ATOM 0 HB2 PHE A 25 4.991 4.535 -6.111 1.00 0.00 H new ATOM 0 HB3 PHE A 25 6.176 3.526 -6.917 1.00 0.00 H new ATOM 0 HD1 PHE A 25 2.509 4.152 -6.564 1.00 0.00 H new ATOM 0 HD2 PHE A 25 5.591 2.212 -8.846 1.00 0.00 H new ATOM 0 HE1 PHE A 25 0.859 3.620 -8.342 1.00 0.00 H new ATOM 0 HE2 PHE A 25 3.942 1.684 -10.621 1.00 0.00 H new ATOM 0 HZ PHE A 25 1.578 2.385 -10.368 1.00 0.00 H new ATOM 384 N TYR A 26 3.638 3.267 -3.568 1.00 0.00 N ATOM 385 CA TYR A 26 2.328 3.459 -2.888 1.00 0.00 C ATOM 386 C TYR A 26 1.615 4.630 -3.561 1.00 0.00 C ATOM 387 O TYR A 26 2.182 5.315 -4.389 1.00 0.00 O ATOM 388 CB TYR A 26 2.535 3.752 -1.393 1.00 0.00 C ATOM 389 CG TYR A 26 1.270 3.407 -0.634 1.00 0.00 C ATOM 390 CD1 TYR A 26 0.860 2.072 -0.535 1.00 0.00 C ATOM 391 CD2 TYR A 26 0.503 4.417 -0.036 1.00 0.00 C ATOM 392 CE1 TYR A 26 -0.311 1.751 0.162 1.00 0.00 C ATOM 393 CE2 TYR A 26 -0.668 4.091 0.660 1.00 0.00 C ATOM 394 CZ TYR A 26 -1.073 2.758 0.759 1.00 0.00 C ATOM 395 OH TYR A 26 -2.226 2.437 1.445 1.00 0.00 O ATOM 0 H TYR A 26 4.446 3.646 -3.075 1.00 0.00 H new ATOM 0 HA TYR A 26 1.728 2.552 -2.970 1.00 0.00 H new ATOM 0 HB2 TYR A 26 3.373 3.170 -1.009 1.00 0.00 H new ATOM 0 HB3 TYR A 26 2.784 4.803 -1.248 1.00 0.00 H new ATOM 0 HD1 TYR A 26 1.446 1.291 -0.996 1.00 0.00 H new ATOM 0 HD2 TYR A 26 0.816 5.448 -0.112 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -0.626 0.721 0.238 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -1.258 4.870 1.120 1.00 0.00 H new ATOM 0 HH TYR A 26 -2.634 3.255 1.799 1.00 0.00 H new ATOM 405 N THR A 27 0.379 4.861 -3.237 1.00 0.00 N ATOM 406 CA THR A 27 -0.348 5.979 -3.892 1.00 0.00 C ATOM 407 C THR A 27 0.296 7.322 -3.524 1.00 0.00 C ATOM 408 O THR A 27 1.225 7.386 -2.744 1.00 0.00 O ATOM 409 CB THR A 27 -1.812 5.962 -3.469 1.00 0.00 C ATOM 410 OG1 THR A 27 -2.490 6.993 -4.153 1.00 0.00 O ATOM 411 CG2 THR A 27 -1.935 6.173 -1.958 1.00 0.00 C ATOM 0 H THR A 27 -0.158 4.329 -2.552 1.00 0.00 H new ATOM 0 HA THR A 27 -0.290 5.853 -4.973 1.00 0.00 H new ATOM 0 HB THR A 27 -2.251 4.995 -3.716 1.00 0.00 H new ATOM 0 HG1 THR A 27 -3.435 6.993 -3.892 1.00 0.00 H new ATOM 0 HG21 THR A 27 -2.987 6.158 -1.673 1.00 0.00 H new ATOM 0 HG22 THR A 27 -1.406 5.376 -1.435 1.00 0.00 H new ATOM 0 HG23 THR A 27 -1.500 7.135 -1.688 1.00 0.00 H new ATOM 419 N ASP A 28 -0.178 8.390 -4.111 1.00 0.00 N ATOM 420 CA ASP A 28 0.415 9.733 -3.838 1.00 0.00 C ATOM 421 C ASP A 28 0.598 9.941 -2.308 1.00 0.00 C ATOM 422 O ASP A 28 -0.170 9.407 -1.533 1.00 0.00 O ATOM 423 CB ASP A 28 -0.525 10.820 -4.421 1.00 0.00 C ATOM 424 CG ASP A 28 0.248 11.758 -5.362 1.00 0.00 C ATOM 425 OD1 ASP A 28 1.050 11.260 -6.135 1.00 0.00 O ATOM 426 OD2 ASP A 28 0.021 12.954 -5.291 1.00 0.00 O ATOM 0 H ASP A 28 -0.955 8.389 -4.772 1.00 0.00 H new ATOM 0 HA ASP A 28 1.395 9.805 -4.309 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -1.344 10.347 -4.963 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -0.970 11.396 -3.610 1.00 0.00 H new ATOM 431 N PRO A 29 1.600 10.719 -1.909 1.00 0.00 N ATOM 432 CA PRO A 29 1.860 11.001 -0.475 1.00 0.00 C ATOM 433 C PRO A 29 0.882 12.068 0.051 1.00 0.00 C ATOM 434 O PRO A 29 0.884 12.398 1.221 1.00 0.00 O ATOM 435 CB PRO A 29 3.289 11.573 -0.466 1.00 0.00 C ATOM 436 CG PRO A 29 3.552 12.106 -1.894 1.00 0.00 C ATOM 437 CD PRO A 29 2.568 11.373 -2.826 1.00 0.00 C ATOM 0 HA PRO A 29 1.740 10.117 0.151 1.00 0.00 H new ATOM 0 HB2 PRO A 29 3.384 12.371 0.270 1.00 0.00 H new ATOM 0 HB3 PRO A 29 4.014 10.804 -0.198 1.00 0.00 H new ATOM 0 HG2 PRO A 29 3.398 13.184 -1.939 1.00 0.00 H new ATOM 0 HG3 PRO A 29 4.583 11.918 -2.194 1.00 0.00 H new ATOM 0 HD2 PRO A 29 2.068 12.068 -3.500 1.00 0.00 H new ATOM 0 HD3 PRO A 29 3.082 10.640 -3.448 1.00 0.00 H new ATOM 518 N ARG A 36 -6.909 7.498 -5.348 1.00 0.00 N ATOM 519 CA ARG A 36 -8.039 6.736 -4.750 1.00 0.00 C ATOM 520 C ARG A 36 -8.245 5.469 -5.570 1.00 0.00 C ATOM 521 O ARG A 36 -9.029 4.608 -5.230 1.00 0.00 O ATOM 522 CB ARG A 36 -9.313 7.584 -4.784 1.00 0.00 C ATOM 523 CG ARG A 36 -8.996 9.002 -4.307 1.00 0.00 C ATOM 524 CD ARG A 36 -10.283 9.831 -4.269 1.00 0.00 C ATOM 525 NE ARG A 36 -11.047 9.650 -5.549 1.00 0.00 N ATOM 526 CZ ARG A 36 -10.513 9.918 -6.712 1.00 0.00 C ATOM 527 NH1 ARG A 36 -9.359 10.520 -6.790 1.00 0.00 N ATOM 528 NH2 ARG A 36 -11.166 9.630 -7.806 1.00 0.00 N ATOM 0 HA ARG A 36 -7.815 6.484 -3.714 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -9.717 7.611 -5.796 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -10.077 7.137 -4.148 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -8.542 8.970 -3.316 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -8.271 9.468 -4.975 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -10.898 9.525 -3.422 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -10.043 10.884 -4.125 1.00 0.00 H new ATOM 0 HE ARG A 36 -12.008 9.309 -5.510 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -8.864 10.786 -5.939 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -8.951 10.724 -7.702 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -12.088 9.198 -7.751 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -10.754 9.837 -8.716 1.00 0.00 H new ATOM 542 N GLY A 37 -7.541 5.360 -6.656 1.00 0.00 N ATOM 543 CA GLY A 37 -7.683 4.161 -7.522 1.00 0.00 C ATOM 544 C GLY A 37 -7.139 2.921 -6.808 1.00 0.00 C ATOM 545 O GLY A 37 -7.538 1.816 -7.109 1.00 0.00 O ATOM 0 H GLY A 37 -6.869 6.053 -6.984 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -8.732 4.011 -7.777 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -7.146 4.315 -8.458 1.00 0.00 H new ATOM 549 N ILE A 38 -6.218 3.081 -5.880 1.00 0.00 N ATOM 550 CA ILE A 38 -5.650 1.884 -5.165 1.00 0.00 C ATOM 551 C ILE A 38 -6.273 1.743 -3.761 1.00 0.00 C ATOM 552 O ILE A 38 -6.785 0.699 -3.406 1.00 0.00 O ATOM 553 CB ILE A 38 -4.090 2.016 -5.093 1.00 0.00 C ATOM 554 CG1 ILE A 38 -3.392 0.663 -5.394 1.00 0.00 C ATOM 555 CG2 ILE A 38 -3.598 2.536 -3.729 1.00 0.00 C ATOM 556 CD1 ILE A 38 -4.113 -0.525 -4.729 1.00 0.00 C ATOM 0 H ILE A 38 -5.837 3.981 -5.588 1.00 0.00 H new ATOM 0 HA ILE A 38 -5.896 0.978 -5.718 1.00 0.00 H new ATOM 0 HB ILE A 38 -3.823 2.747 -5.856 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -3.356 0.507 -6.472 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -2.361 0.702 -5.043 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -2.510 2.607 -3.738 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -4.025 3.521 -3.540 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -3.910 1.848 -2.943 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -3.588 -1.450 -4.968 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -4.126 -0.384 -3.648 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -5.137 -0.583 -5.099 1.00 0.00 H new ATOM 568 N VAL A 39 -6.184 2.759 -2.945 1.00 0.00 N ATOM 569 CA VAL A 39 -6.713 2.647 -1.555 1.00 0.00 C ATOM 570 C VAL A 39 -8.223 2.399 -1.548 1.00 0.00 C ATOM 571 O VAL A 39 -8.679 1.376 -1.088 1.00 0.00 O ATOM 572 CB VAL A 39 -6.402 3.933 -0.778 1.00 0.00 C ATOM 573 CG1 VAL A 39 -6.564 3.666 0.722 1.00 0.00 C ATOM 574 CG2 VAL A 39 -4.960 4.385 -1.069 1.00 0.00 C ATOM 0 H VAL A 39 -5.769 3.660 -3.180 1.00 0.00 H new ATOM 0 HA VAL A 39 -6.227 1.796 -1.078 1.00 0.00 H new ATOM 0 HB VAL A 39 -7.090 4.720 -1.088 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -6.344 4.577 1.279 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -7.588 3.353 0.927 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -5.875 2.878 1.028 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -4.746 5.298 -0.514 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -4.265 3.603 -0.763 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -4.846 4.574 -2.136 1.00 0.00 H new ATOM 584 N GLU A 40 -9.006 3.322 -2.029 1.00 0.00 N ATOM 585 CA GLU A 40 -10.484 3.114 -2.010 1.00 0.00 C ATOM 586 C GLU A 40 -10.846 1.813 -2.730 1.00 0.00 C ATOM 587 O GLU A 40 -11.617 1.015 -2.236 1.00 0.00 O ATOM 588 CB GLU A 40 -11.179 4.286 -2.703 1.00 0.00 C ATOM 589 CG GLU A 40 -10.941 5.571 -1.907 1.00 0.00 C ATOM 590 CD GLU A 40 -11.914 6.653 -2.378 1.00 0.00 C ATOM 591 OE1 GLU A 40 -12.369 6.561 -3.507 1.00 0.00 O ATOM 592 OE2 GLU A 40 -12.187 7.555 -1.603 1.00 0.00 O ATOM 0 H GLU A 40 -8.693 4.205 -2.432 1.00 0.00 H new ATOM 0 HA GLU A 40 -10.815 3.052 -0.973 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -10.797 4.399 -3.718 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -12.248 4.090 -2.785 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -11.079 5.382 -0.842 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -9.913 5.909 -2.041 1.00 0.00 H new ATOM 599 N GLN A 41 -10.310 1.594 -3.898 1.00 0.00 N ATOM 600 CA GLN A 41 -10.641 0.349 -4.649 1.00 0.00 C ATOM 601 C GLN A 41 -10.560 -0.869 -3.726 1.00 0.00 C ATOM 602 O GLN A 41 -11.508 -1.613 -3.581 1.00 0.00 O ATOM 603 CB GLN A 41 -9.656 0.172 -5.807 1.00 0.00 C ATOM 604 CG GLN A 41 -10.177 -0.905 -6.760 1.00 0.00 C ATOM 605 CD GLN A 41 -9.198 -1.085 -7.911 1.00 0.00 C ATOM 606 OE1 GLN A 41 -9.659 -1.114 -9.126 1.00 0.00 O flip ATOM 607 NE2 GLN A 41 -8.007 -1.200 -7.705 1.00 0.00 N flip ATOM 0 H GLN A 41 -9.657 2.223 -4.366 1.00 0.00 H new ATOM 0 HA GLN A 41 -11.656 0.434 -5.036 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -9.532 1.115 -6.340 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -8.675 -0.110 -5.424 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -10.303 -1.847 -6.226 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -11.157 -0.622 -7.144 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -7.650 -1.177 -6.750 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -7.363 -1.320 -8.487 1.00 0.00 H new ATOM 616 N CYS A 42 -9.429 -1.092 -3.117 1.00 0.00 N ATOM 617 CA CYS A 42 -9.281 -2.277 -2.224 1.00 0.00 C ATOM 618 C CYS A 42 -9.794 -1.971 -0.812 1.00 0.00 C ATOM 619 O CYS A 42 -10.230 -2.856 -0.102 1.00 0.00 O ATOM 620 CB CYS A 42 -7.806 -2.667 -2.163 1.00 0.00 C ATOM 621 SG CYS A 42 -7.198 -2.961 -3.839 1.00 0.00 S ATOM 0 H CYS A 42 -8.599 -0.505 -3.199 1.00 0.00 H new ATOM 0 HA CYS A 42 -9.873 -3.099 -2.627 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -7.228 -1.875 -1.687 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -7.679 -3.563 -1.555 1.00 0.00 H new ATOM 626 N CYS A 43 -9.749 -0.736 -0.390 1.00 0.00 N ATOM 627 CA CYS A 43 -10.239 -0.404 0.983 1.00 0.00 C ATOM 628 C CYS A 43 -11.756 -0.222 0.949 1.00 0.00 C ATOM 629 O CYS A 43 -12.481 -0.827 1.714 1.00 0.00 O ATOM 630 CB CYS A 43 -9.574 0.885 1.482 1.00 0.00 C ATOM 631 SG CYS A 43 -10.038 1.178 3.209 1.00 0.00 S ATOM 0 H CYS A 43 -9.397 0.054 -0.931 1.00 0.00 H new ATOM 0 HA CYS A 43 -9.984 -1.218 1.662 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -8.490 0.805 1.394 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -9.882 1.728 0.864 1.00 0.00 H new ATOM 636 N HIS A 44 -12.244 0.601 0.063 1.00 0.00 N ATOM 637 CA HIS A 44 -13.714 0.814 -0.022 1.00 0.00 C ATOM 638 C HIS A 44 -14.372 -0.454 -0.567 1.00 0.00 C ATOM 639 O HIS A 44 -15.515 -0.746 -0.275 1.00 0.00 O ATOM 640 CB HIS A 44 -14.010 1.988 -0.960 1.00 0.00 C ATOM 641 CG HIS A 44 -15.435 2.434 -0.779 1.00 0.00 C ATOM 642 ND1 HIS A 44 -15.781 3.493 0.052 1.00 0.00 N ATOM 643 CD2 HIS A 44 -16.615 1.978 -1.316 1.00 0.00 C ATOM 644 CE1 HIS A 44 -17.119 3.636 -0.008 1.00 0.00 C ATOM 645 NE2 HIS A 44 -17.669 2.739 -0.827 1.00 0.00 N ATOM 0 H HIS A 44 -11.688 1.135 -0.605 1.00 0.00 H new ATOM 0 HA HIS A 44 -14.110 1.038 0.969 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -13.331 2.814 -0.750 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -13.840 1.691 -1.995 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -16.708 1.156 -2.010 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -17.676 4.383 0.538 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -18.659 2.633 -1.049 1.00 0.00 H new ATOM 653 N SER A 45 -13.654 -1.213 -1.360 1.00 0.00 N ATOM 654 CA SER A 45 -14.228 -2.474 -1.932 1.00 0.00 C ATOM 655 C SER A 45 -13.186 -3.592 -1.852 1.00 0.00 C ATOM 656 O SER A 45 -12.004 -3.346 -1.710 1.00 0.00 O ATOM 657 CB SER A 45 -14.618 -2.241 -3.392 1.00 0.00 C ATOM 658 OG SER A 45 -15.284 -0.990 -3.506 1.00 0.00 O ATOM 0 H SER A 45 -12.693 -1.014 -1.637 1.00 0.00 H new ATOM 0 HA SER A 45 -15.112 -2.762 -1.363 1.00 0.00 H new ATOM 0 HB2 SER A 45 -13.730 -2.252 -4.024 1.00 0.00 H new ATOM 0 HB3 SER A 45 -15.267 -3.045 -3.740 1.00 0.00 H new ATOM 0 HG SER A 45 -15.534 -0.837 -4.441 1.00 0.00 H new ATOM 664 N ILE A 46 -13.618 -4.821 -1.938 1.00 0.00 N ATOM 665 CA ILE A 46 -12.666 -5.963 -1.863 1.00 0.00 C ATOM 666 C ILE A 46 -12.047 -6.198 -3.247 1.00 0.00 C ATOM 667 O ILE A 46 -12.650 -6.808 -4.107 1.00 0.00 O ATOM 668 CB ILE A 46 -13.419 -7.234 -1.423 1.00 0.00 C ATOM 669 CG1 ILE A 46 -14.426 -6.925 -0.288 1.00 0.00 C ATOM 670 CG2 ILE A 46 -12.418 -8.284 -0.943 1.00 0.00 C ATOM 671 CD1 ILE A 46 -13.710 -6.692 1.054 1.00 0.00 C ATOM 0 H ILE A 46 -14.596 -5.083 -2.058 1.00 0.00 H new ATOM 0 HA ILE A 46 -11.882 -5.735 -1.141 1.00 0.00 H new ATOM 0 HB ILE A 46 -13.974 -7.613 -2.281 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -15.009 -6.042 -0.548 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -15.128 -7.753 -0.188 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -12.953 -9.182 -0.632 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -11.734 -8.532 -1.754 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -11.852 -7.889 -0.099 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -14.448 -6.478 1.828 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -13.148 -7.585 1.326 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -13.027 -5.848 0.960 1.00 0.00 H new ATOM 683 N CYS A 47 -10.848 -5.723 -3.472 1.00 0.00 N ATOM 684 CA CYS A 47 -10.198 -5.928 -4.804 1.00 0.00 C ATOM 685 C CYS A 47 -9.368 -7.215 -4.777 1.00 0.00 C ATOM 686 O CYS A 47 -8.879 -7.627 -3.744 1.00 0.00 O ATOM 687 CB CYS A 47 -9.288 -4.734 -5.125 1.00 0.00 C ATOM 688 SG CYS A 47 -7.729 -4.873 -4.209 1.00 0.00 S ATOM 0 H CYS A 47 -10.292 -5.203 -2.793 1.00 0.00 H new ATOM 0 HA CYS A 47 -10.967 -6.010 -5.572 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -9.087 -4.697 -6.196 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -9.791 -3.803 -4.863 1.00 0.00 H new ATOM 693 N SER A 48 -9.199 -7.847 -5.907 1.00 0.00 N ATOM 694 CA SER A 48 -8.393 -9.102 -5.952 1.00 0.00 C ATOM 695 C SER A 48 -6.915 -8.743 -6.146 1.00 0.00 C ATOM 696 O SER A 48 -6.575 -7.622 -6.469 1.00 0.00 O ATOM 697 CB SER A 48 -8.879 -9.985 -7.115 1.00 0.00 C ATOM 698 OG SER A 48 -10.235 -9.669 -7.404 1.00 0.00 O ATOM 0 H SER A 48 -9.585 -7.548 -6.803 1.00 0.00 H new ATOM 0 HA SER A 48 -8.511 -9.652 -5.018 1.00 0.00 H new ATOM 0 HB2 SER A 48 -8.259 -9.821 -7.996 1.00 0.00 H new ATOM 0 HB3 SER A 48 -8.786 -11.039 -6.851 1.00 0.00 H new ATOM 0 HG SER A 48 -10.550 -10.227 -8.145 1.00 0.00 H new ATOM 704 N LEU A 49 -6.039 -9.687 -5.959 1.00 0.00 N ATOM 705 CA LEU A 49 -4.589 -9.404 -6.140 1.00 0.00 C ATOM 706 C LEU A 49 -4.374 -8.876 -7.552 1.00 0.00 C ATOM 707 O LEU A 49 -3.541 -8.028 -7.799 1.00 0.00 O ATOM 708 CB LEU A 49 -3.782 -10.693 -5.948 1.00 0.00 C ATOM 709 CG LEU A 49 -4.183 -11.391 -4.638 1.00 0.00 C ATOM 710 CD1 LEU A 49 -3.130 -12.440 -4.270 1.00 0.00 C ATOM 711 CD2 LEU A 49 -4.262 -10.380 -3.496 1.00 0.00 C ATOM 0 H LEU A 49 -6.264 -10.644 -5.688 1.00 0.00 H new ATOM 0 HA LEU A 49 -4.259 -8.667 -5.408 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -3.951 -11.364 -6.791 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -2.717 -10.463 -5.933 1.00 0.00 H new ATOM 0 HG LEU A 49 -5.156 -11.859 -4.786 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -3.417 -12.933 -3.341 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -3.060 -13.180 -5.067 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -2.163 -11.954 -4.139 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -4.547 -10.891 -2.577 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -3.290 -9.906 -3.361 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -5.006 -9.620 -3.734 1.00 0.00 H new ATOM 723 N TYR A 50 -5.140 -9.374 -8.477 1.00 0.00 N ATOM 724 CA TYR A 50 -5.037 -8.933 -9.882 1.00 0.00 C ATOM 725 C TYR A 50 -4.922 -7.416 -9.944 1.00 0.00 C ATOM 726 O TYR A 50 -3.987 -6.866 -10.493 1.00 0.00 O ATOM 727 CB TYR A 50 -6.318 -9.379 -10.585 1.00 0.00 C ATOM 728 CG TYR A 50 -6.066 -9.504 -12.048 1.00 0.00 C ATOM 729 CD1 TYR A 50 -5.483 -10.664 -12.526 1.00 0.00 C ATOM 730 CD2 TYR A 50 -6.412 -8.470 -12.910 1.00 0.00 C ATOM 731 CE1 TYR A 50 -5.237 -10.809 -13.894 1.00 0.00 C ATOM 732 CE2 TYR A 50 -6.173 -8.601 -14.281 1.00 0.00 C ATOM 733 CZ TYR A 50 -5.584 -9.774 -14.776 1.00 0.00 C ATOM 734 OH TYR A 50 -5.345 -9.909 -16.129 1.00 0.00 O ATOM 0 H TYR A 50 -5.850 -10.087 -8.308 1.00 0.00 H new ATOM 0 HA TYR A 50 -4.156 -9.362 -10.359 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -6.654 -10.334 -10.180 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -7.115 -8.658 -10.403 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -5.218 -11.457 -11.842 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -6.864 -7.569 -12.522 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -4.782 -11.713 -14.271 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -6.441 -7.802 -14.957 1.00 0.00 H new ATOM 0 HH TYR A 50 -5.646 -9.102 -16.596 1.00 0.00 H new ATOM 744 N GLN A 51 -5.877 -6.745 -9.385 1.00 0.00 N ATOM 745 CA GLN A 51 -5.848 -5.260 -9.402 1.00 0.00 C ATOM 746 C GLN A 51 -4.595 -4.781 -8.690 1.00 0.00 C ATOM 747 O GLN A 51 -3.915 -3.882 -9.142 1.00 0.00 O ATOM 748 CB GLN A 51 -7.086 -4.717 -8.692 1.00 0.00 C ATOM 749 CG GLN A 51 -8.311 -5.525 -9.132 1.00 0.00 C ATOM 750 CD GLN A 51 -9.584 -4.786 -8.736 1.00 0.00 C ATOM 751 OE1 GLN A 51 -9.774 -3.579 -9.177 1.00 0.00 O flip ATOM 752 NE2 GLN A 51 -10.414 -5.312 -8.022 1.00 0.00 N flip ATOM 0 H GLN A 51 -6.682 -7.159 -8.914 1.00 0.00 H new ATOM 0 HA GLN A 51 -5.842 -4.902 -10.432 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -6.960 -4.784 -7.611 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -7.225 -3.663 -8.932 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -8.289 -5.678 -10.211 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -8.293 -6.512 -8.669 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -10.263 -6.260 -7.677 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -11.262 -4.806 -7.768 1.00 0.00 H new ATOM 761 N LEU A 52 -4.271 -5.384 -7.586 1.00 0.00 N ATOM 762 CA LEU A 52 -3.050 -4.964 -6.865 1.00 0.00 C ATOM 763 C LEU A 52 -1.856 -5.210 -7.773 1.00 0.00 C ATOM 764 O LEU A 52 -0.880 -4.486 -7.756 1.00 0.00 O ATOM 765 CB LEU A 52 -2.908 -5.769 -5.580 1.00 0.00 C ATOM 766 CG LEU A 52 -4.077 -5.449 -4.636 1.00 0.00 C ATOM 767 CD1 LEU A 52 -3.897 -6.244 -3.356 1.00 0.00 C ATOM 768 CD2 LEU A 52 -4.104 -3.948 -4.297 1.00 0.00 C ATOM 0 H LEU A 52 -4.797 -6.145 -7.155 1.00 0.00 H new ATOM 0 HA LEU A 52 -3.108 -3.907 -6.604 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -2.893 -6.835 -5.807 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -1.961 -5.533 -5.095 1.00 0.00 H new ATOM 0 HG LEU A 52 -5.015 -5.713 -5.125 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -4.720 -6.028 -2.675 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -3.888 -7.309 -3.587 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -2.954 -5.967 -2.885 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -4.939 -3.741 -3.627 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -3.170 -3.668 -3.810 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -4.222 -3.370 -5.214 1.00 0.00 H new ATOM 780 N GLU A 53 -1.940 -6.227 -8.579 1.00 0.00 N ATOM 781 CA GLU A 53 -0.832 -6.541 -9.513 1.00 0.00 C ATOM 782 C GLU A 53 -0.793 -5.442 -10.579 1.00 0.00 C ATOM 783 O GLU A 53 0.119 -5.356 -11.377 1.00 0.00 O ATOM 784 CB GLU A 53 -1.096 -7.933 -10.149 1.00 0.00 C ATOM 785 CG GLU A 53 0.149 -8.842 -10.047 1.00 0.00 C ATOM 786 CD GLU A 53 0.125 -9.890 -11.167 1.00 0.00 C ATOM 787 OE1 GLU A 53 -0.876 -10.576 -11.287 1.00 0.00 O ATOM 788 OE2 GLU A 53 1.109 -9.986 -11.882 1.00 0.00 O ATOM 0 H GLU A 53 -2.738 -6.860 -8.630 1.00 0.00 H new ATOM 0 HA GLU A 53 0.129 -6.577 -9.000 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -1.939 -8.410 -9.649 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -1.374 -7.810 -11.196 1.00 0.00 H new ATOM 0 HG2 GLU A 53 1.055 -8.241 -10.119 1.00 0.00 H new ATOM 0 HG3 GLU A 53 0.171 -9.336 -9.076 1.00 0.00 H new ATOM 795 N ASN A 54 -1.793 -4.607 -10.587 1.00 0.00 N ATOM 796 CA ASN A 54 -1.857 -3.506 -11.583 1.00 0.00 C ATOM 797 C ASN A 54 -0.885 -2.392 -11.183 1.00 0.00 C ATOM 798 O ASN A 54 -0.388 -1.662 -12.017 1.00 0.00 O ATOM 799 CB ASN A 54 -3.295 -2.962 -11.618 1.00 0.00 C ATOM 800 CG ASN A 54 -3.566 -2.268 -12.953 1.00 0.00 C ATOM 801 OD1 ASN A 54 -2.651 -1.836 -13.627 1.00 0.00 O ATOM 802 ND2 ASN A 54 -4.798 -2.144 -13.364 1.00 0.00 N ATOM 0 H ASN A 54 -2.578 -4.642 -9.937 1.00 0.00 H new ATOM 0 HA ASN A 54 -1.578 -3.875 -12.570 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -4.003 -3.778 -11.474 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -3.446 -2.260 -10.798 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -4.995 -1.684 -14.253 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -5.564 -2.507 -12.797 1.00 0.00 H new ATOM 809 N TYR A 55 -0.617 -2.253 -9.909 1.00 0.00 N ATOM 810 CA TYR A 55 0.317 -1.182 -9.440 1.00 0.00 C ATOM 811 C TYR A 55 1.684 -1.787 -9.111 1.00 0.00 C ATOM 812 O TYR A 55 2.559 -1.115 -8.602 1.00 0.00 O ATOM 813 CB TYR A 55 -0.267 -0.531 -8.186 1.00 0.00 C ATOM 814 CG TYR A 55 -1.738 -0.294 -8.396 1.00 0.00 C ATOM 815 CD1 TYR A 55 -2.641 -1.321 -8.144 1.00 0.00 C ATOM 816 CD2 TYR A 55 -2.190 0.945 -8.846 1.00 0.00 C ATOM 817 CE1 TYR A 55 -4.016 -1.115 -8.340 1.00 0.00 C ATOM 818 CE2 TYR A 55 -3.560 1.159 -9.045 1.00 0.00 C ATOM 819 CZ TYR A 55 -4.474 0.128 -8.792 1.00 0.00 C ATOM 820 OH TYR A 55 -5.824 0.338 -8.988 1.00 0.00 O ATOM 0 H TYR A 55 -1.006 -2.838 -9.170 1.00 0.00 H new ATOM 0 HA TYR A 55 0.440 -0.436 -10.225 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -0.109 -1.174 -7.320 1.00 0.00 H new ATOM 0 HB3 TYR A 55 0.240 0.411 -7.980 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -2.284 -2.279 -7.797 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -1.485 1.739 -9.041 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -4.717 -1.912 -8.143 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -3.912 2.119 -9.393 1.00 0.00 H new ATOM 0 HH TYR A 55 -6.184 0.865 -8.244 1.00 0.00 H new ATOM 830 N CYS A 56 1.885 -3.046 -9.398 1.00 0.00 N ATOM 831 CA CYS A 56 3.207 -3.666 -9.094 1.00 0.00 C ATOM 832 C CYS A 56 4.208 -3.285 -10.186 1.00 0.00 C ATOM 833 O CYS A 56 4.179 -3.815 -11.280 1.00 0.00 O ATOM 834 CB CYS A 56 3.066 -5.187 -9.044 1.00 0.00 C ATOM 835 SG CYS A 56 2.178 -5.672 -7.541 1.00 0.00 S ATOM 0 H CYS A 56 1.198 -3.667 -9.826 1.00 0.00 H new ATOM 0 HA CYS A 56 3.561 -3.305 -8.128 1.00 0.00 H new ATOM 0 HB2 CYS A 56 2.530 -5.541 -9.924 1.00 0.00 H new ATOM 0 HB3 CYS A 56 4.051 -5.653 -9.062 1.00 0.00 H new ATOM 840 N ASN A 57 5.094 -2.371 -9.899 1.00 0.00 N ATOM 841 CA ASN A 57 6.097 -1.956 -10.921 1.00 0.00 C ATOM 842 C ASN A 57 5.381 -1.608 -12.228 1.00 0.00 C ATOM 843 O ASN A 57 4.162 -1.654 -12.244 1.00 0.00 O ATOM 844 CB ASN A 57 7.081 -3.103 -11.165 1.00 0.00 C ATOM 845 CG ASN A 57 8.072 -2.704 -12.258 1.00 0.00 C ATOM 846 OD1 ASN A 57 8.022 -3.217 -13.358 1.00 0.00 O ATOM 847 ND2 ASN A 57 8.976 -1.804 -11.998 1.00 0.00 N ATOM 848 OXT ASN A 57 6.064 -1.298 -13.191 1.00 0.00 O ATOM 0 H ASN A 57 5.167 -1.893 -9.001 1.00 0.00 H new ATOM 0 HA ASN A 57 6.641 -1.082 -10.563 1.00 0.00 H new ATOM 0 HB2 ASN A 57 7.615 -3.340 -10.245 1.00 0.00 H new ATOM 0 HB3 ASN A 57 6.541 -4.002 -11.460 1.00 0.00 H new ATOM 0 HD21 ASN A 57 9.644 -1.529 -12.718 1.00 0.00 H new ATOM 0 HD22 ASN A 57 9.017 -1.374 -11.074 1.00 0.00 H new