USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 435 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 NoAdj-H: A 31 HIS HD1 : A 31 HIS ND1 : A 202 ZNZN :(H bumps) USER MOD NoAdj-H: A 34 HIS HD1 : A 34 HIS ND1 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 9 MET CE :methyl -168:sc= -6.33! (180deg=-7.34!) USER MOD Set 1.2: A 20 MET CE :methyl -123:sc= -3.15! (180deg=-8.52!) USER MOD Single : A 1 ALA N :NH3+ -110:sc= 0.103 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.576 USER MOD Single : A 7 GLN : amide:sc= -0.0005 X(o=-0.0005,f=-0.037) USER MOD Single : A 11 ASN : amide:sc= -12.7! C(o=-13!,f=-17!) USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.518 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.105 K(o=-0.1,f=-2.6!) USER MOD Single : A 35 THR OG1 : rot 180:sc= -0.928 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -5.580 -4.115 0.082 1.00 0.00 N ATOM 2 CA ALA A 1 -6.214 -3.254 -0.910 1.00 0.00 C ATOM 3 C ALA A 1 -7.610 -3.756 -1.261 1.00 0.00 C ATOM 4 O ALA A 1 -7.998 -4.863 -0.882 1.00 0.00 O ATOM 5 CB ALA A 1 -5.352 -3.167 -2.161 1.00 0.00 C ATOM 0 H1 ALA A 1 -5.512 -3.609 0.988 1.00 0.00 H new ATOM 0 H2 ALA A 1 -6.149 -4.976 0.209 1.00 0.00 H new ATOM 0 H3 ALA A 1 -4.627 -4.375 -0.242 1.00 0.00 H new ATOM 0 HA ALA A 1 -6.313 -2.257 -0.480 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -5.837 -2.521 -2.893 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -4.377 -2.754 -1.903 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -5.224 -4.163 -2.584 1.00 0.00 H new ATOM 11 N THR A 2 -8.364 -2.936 -1.987 1.00 0.00 N ATOM 12 CA THR A 2 -9.718 -3.296 -2.387 1.00 0.00 C ATOM 13 C THR A 2 -9.802 -3.534 -3.891 1.00 0.00 C ATOM 14 O THR A 2 -8.960 -3.076 -4.663 1.00 0.00 O ATOM 15 CB THR A 2 -10.729 -2.202 -1.995 1.00 0.00 C ATOM 16 OG1 THR A 2 -11.440 -1.754 -3.154 1.00 0.00 O ATOM 17 CG2 THR A 2 -10.025 -1.025 -1.339 1.00 0.00 C ATOM 0 H THR A 2 -8.059 -2.018 -2.310 1.00 0.00 H new ATOM 0 HA THR A 2 -9.969 -4.217 -1.861 1.00 0.00 H new ATOM 0 HB THR A 2 -11.433 -2.628 -1.280 1.00 0.00 H new ATOM 0 HG1 THR A 2 -12.082 -1.060 -2.896 1.00 0.00 H new ATOM 0 HG21 THR A 2 -10.759 -0.265 -1.071 1.00 0.00 H new ATOM 0 HG22 THR A 2 -9.509 -1.364 -0.441 1.00 0.00 H new ATOM 0 HG23 THR A 2 -9.301 -0.600 -2.034 1.00 0.00 H new ATOM 25 N PRO A 3 -10.841 -4.266 -4.318 1.00 0.00 N ATOM 26 CA PRO A 3 -11.060 -4.580 -5.733 1.00 0.00 C ATOM 27 C PRO A 3 -11.466 -3.353 -6.543 1.00 0.00 C ATOM 28 O PRO A 3 -11.223 -3.286 -7.748 1.00 0.00 O ATOM 29 CB PRO A 3 -12.202 -5.599 -5.697 1.00 0.00 C ATOM 30 CG PRO A 3 -12.926 -5.312 -4.428 1.00 0.00 C ATOM 31 CD PRO A 3 -11.883 -4.843 -3.453 1.00 0.00 C ATOM 0 HA PRO A 3 -10.154 -4.951 -6.213 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -12.858 -5.489 -6.561 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -11.822 -6.620 -5.714 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -13.690 -4.549 -4.579 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -13.433 -6.203 -4.058 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -12.285 -4.104 -2.760 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -11.496 -5.666 -2.852 1.00 0.00 H new ATOM 39 N GLU A 4 -12.083 -2.386 -5.873 1.00 0.00 N ATOM 40 CA GLU A 4 -12.522 -1.161 -6.533 1.00 0.00 C ATOM 41 C GLU A 4 -11.358 -0.189 -6.707 1.00 0.00 C ATOM 42 O GLU A 4 -11.163 0.372 -7.784 1.00 0.00 O ATOM 43 CB GLU A 4 -13.640 -0.494 -5.728 1.00 0.00 C ATOM 44 CG GLU A 4 -14.458 0.502 -6.532 1.00 0.00 C ATOM 45 CD GLU A 4 -15.843 0.721 -5.955 1.00 0.00 C ATOM 46 OE1 GLU A 4 -15.975 1.551 -5.030 1.00 0.00 O ATOM 47 OE2 GLU A 4 -16.795 0.065 -6.427 1.00 0.00 O ATOM 0 H GLU A 4 -12.290 -2.426 -4.875 1.00 0.00 H new ATOM 0 HA GLU A 4 -12.902 -1.427 -7.519 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -14.304 -1.265 -5.337 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -13.203 0.016 -4.870 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -13.929 1.454 -6.569 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -14.548 0.147 -7.559 1.00 0.00 H new ATOM 54 N GLU A 5 -10.590 0.002 -5.640 1.00 0.00 N ATOM 55 CA GLU A 5 -9.446 0.907 -5.675 1.00 0.00 C ATOM 56 C GLU A 5 -8.312 0.317 -6.509 1.00 0.00 C ATOM 57 O GLU A 5 -7.540 1.048 -7.131 1.00 0.00 O ATOM 58 CB GLU A 5 -8.954 1.196 -4.255 1.00 0.00 C ATOM 59 CG GLU A 5 -10.018 1.795 -3.352 1.00 0.00 C ATOM 60 CD GLU A 5 -10.158 3.294 -3.528 1.00 0.00 C ATOM 61 OE1 GLU A 5 -9.289 4.035 -3.022 1.00 0.00 O ATOM 62 OE2 GLU A 5 -11.137 3.728 -4.172 1.00 0.00 O ATOM 0 H GLU A 5 -10.738 -0.457 -4.741 1.00 0.00 H new ATOM 0 HA GLU A 5 -9.766 1.841 -6.138 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -8.591 0.270 -3.810 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -8.106 1.879 -4.305 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -10.976 1.318 -3.560 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -9.772 1.577 -2.313 1.00 0.00 H new ATOM 69 N LEU A 6 -8.218 -1.008 -6.515 1.00 0.00 N ATOM 70 CA LEU A 6 -7.178 -1.697 -7.272 1.00 0.00 C ATOM 71 C LEU A 6 -7.386 -1.516 -8.772 1.00 0.00 C ATOM 72 O LEU A 6 -6.485 -1.074 -9.483 1.00 0.00 O ATOM 73 CB LEU A 6 -7.168 -3.186 -6.922 1.00 0.00 C ATOM 74 CG LEU A 6 -6.272 -3.594 -5.752 1.00 0.00 C ATOM 75 CD1 LEU A 6 -6.574 -5.022 -5.321 1.00 0.00 C ATOM 76 CD2 LEU A 6 -4.805 -3.447 -6.126 1.00 0.00 C ATOM 0 H LEU A 6 -8.849 -1.627 -6.005 1.00 0.00 H new ATOM 0 HA LEU A 6 -6.216 -1.260 -7.003 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -8.189 -3.492 -6.696 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.856 -3.744 -7.805 1.00 0.00 H new ATOM 0 HG LEU A 6 -6.480 -2.931 -4.912 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.927 -5.295 -4.487 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -7.616 -5.096 -5.011 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -6.395 -5.700 -6.156 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.183 -3.742 -5.281 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.582 -4.085 -6.981 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.598 -2.409 -6.384 1.00 0.00 H new ATOM 88 N GLN A 7 -8.580 -1.860 -9.244 1.00 0.00 N ATOM 89 CA GLN A 7 -8.906 -1.735 -10.660 1.00 0.00 C ATOM 90 C GLN A 7 -8.987 -0.269 -11.072 1.00 0.00 C ATOM 91 O GLN A 7 -9.211 0.047 -12.241 1.00 0.00 O ATOM 92 CB GLN A 7 -10.230 -2.436 -10.963 1.00 0.00 C ATOM 93 CG GLN A 7 -10.160 -3.382 -12.152 1.00 0.00 C ATOM 94 CD GLN A 7 -10.869 -2.835 -13.376 1.00 0.00 C ATOM 95 OE1 GLN A 7 -12.065 -2.543 -13.337 1.00 0.00 O ATOM 96 NE2 GLN A 7 -10.133 -2.693 -14.472 1.00 0.00 N ATOM 0 H GLN A 7 -9.337 -2.227 -8.667 1.00 0.00 H new ATOM 0 HA GLN A 7 -8.111 -2.211 -11.234 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -10.545 -2.996 -10.082 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -10.995 -1.683 -11.153 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -9.116 -3.574 -12.397 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -10.604 -4.339 -11.877 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -9.145 -2.948 -14.460 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -10.555 -2.329 -15.326 1.00 0.00 H new ATOM 105 N ALA A 8 -8.804 0.624 -10.104 1.00 0.00 N ATOM 106 CA ALA A 8 -8.855 2.057 -10.366 1.00 0.00 C ATOM 107 C ALA A 8 -7.453 2.633 -10.537 1.00 0.00 C ATOM 108 O ALA A 8 -7.278 3.849 -10.620 1.00 0.00 O ATOM 109 CB ALA A 8 -9.590 2.773 -9.244 1.00 0.00 C ATOM 0 H ALA A 8 -8.619 0.380 -9.131 1.00 0.00 H new ATOM 0 HA ALA A 8 -9.399 2.213 -11.297 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -9.620 3.842 -9.453 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -10.607 2.388 -9.172 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -9.070 2.602 -8.301 1.00 0.00 H new ATOM 115 N MET A 9 -6.459 1.754 -10.586 1.00 0.00 N ATOM 116 CA MET A 9 -5.072 2.178 -10.747 1.00 0.00 C ATOM 117 C MET A 9 -4.278 1.148 -11.545 1.00 0.00 C ATOM 118 O MET A 9 -3.057 1.058 -11.418 1.00 0.00 O ATOM 119 CB MET A 9 -4.421 2.393 -9.379 1.00 0.00 C ATOM 120 CG MET A 9 -4.251 1.112 -8.579 1.00 0.00 C ATOM 121 SD MET A 9 -2.563 0.883 -7.986 1.00 0.00 S ATOM 122 CE MET A 9 -1.838 -0.001 -9.365 1.00 0.00 C ATOM 0 H MET A 9 -6.587 0.744 -10.517 1.00 0.00 H new ATOM 0 HA MET A 9 -5.067 3.119 -11.296 1.00 0.00 H new ATOM 0 HB2 MET A 9 -3.444 2.856 -9.519 1.00 0.00 H new ATOM 0 HB3 MET A 9 -5.026 3.093 -8.804 1.00 0.00 H new ATOM 0 HG2 MET A 9 -4.932 1.126 -7.728 1.00 0.00 H new ATOM 0 HG3 MET A 9 -4.533 0.261 -9.199 1.00 0.00 H new ATOM 0 HE1 MET A 9 -0.868 -0.401 -9.071 1.00 0.00 H new ATOM 0 HE2 MET A 9 -2.495 -0.820 -9.658 1.00 0.00 H new ATOM 0 HE3 MET A 9 -1.710 0.680 -10.207 1.00 0.00 H new ATOM 132 N ASP A 10 -4.979 0.373 -12.365 1.00 0.00 N ATOM 133 CA ASP A 10 -4.339 -0.650 -13.184 1.00 0.00 C ATOM 134 C ASP A 10 -4.123 -1.931 -12.383 1.00 0.00 C ATOM 135 O ASP A 10 -3.937 -3.006 -12.952 1.00 0.00 O ATOM 136 CB ASP A 10 -3.003 -0.140 -13.724 1.00 0.00 C ATOM 137 CG ASP A 10 -2.707 -0.652 -15.119 1.00 0.00 C ATOM 138 OD1 ASP A 10 -3.568 -1.357 -15.687 1.00 0.00 O ATOM 139 OD2 ASP A 10 -1.615 -0.349 -15.644 1.00 0.00 O ATOM 0 H ASP A 10 -5.991 0.434 -12.480 1.00 0.00 H new ATOM 0 HA ASP A 10 -4.999 -0.874 -14.022 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -3.012 0.950 -13.735 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.202 -0.446 -13.051 1.00 0.00 H new ATOM 144 N ASN A 11 -4.147 -1.806 -11.060 1.00 0.00 N ATOM 145 CA ASN A 11 -3.952 -2.954 -10.181 1.00 0.00 C ATOM 146 C ASN A 11 -2.754 -3.784 -10.628 1.00 0.00 C ATOM 147 O ASN A 11 -2.634 -4.958 -10.280 1.00 0.00 O ATOM 148 CB ASN A 11 -5.211 -3.824 -10.158 1.00 0.00 C ATOM 149 CG ASN A 11 -5.021 -5.091 -9.347 1.00 0.00 C ATOM 150 OD1 ASN A 11 -5.136 -5.080 -8.121 1.00 0.00 O ATOM 151 ND2 ASN A 11 -4.730 -6.192 -10.029 1.00 0.00 N ATOM 0 H ASN A 11 -4.299 -0.923 -10.573 1.00 0.00 H new ATOM 0 HA ASN A 11 -3.757 -2.582 -9.175 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -6.039 -3.250 -9.742 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -5.487 -4.087 -11.179 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -4.592 -7.075 -9.537 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -4.644 -6.155 -11.045 1.00 0.00 H new ATOM 158 N VAL A 12 -1.868 -3.165 -11.402 1.00 0.00 N ATOM 159 CA VAL A 12 -0.676 -3.846 -11.896 1.00 0.00 C ATOM 160 C VAL A 12 0.577 -3.342 -11.189 1.00 0.00 C ATOM 161 O VAL A 12 0.915 -2.161 -11.267 1.00 0.00 O ATOM 162 CB VAL A 12 -0.508 -3.652 -13.415 1.00 0.00 C ATOM 163 CG1 VAL A 12 0.935 -3.895 -13.828 1.00 0.00 C ATOM 164 CG2 VAL A 12 -1.451 -4.572 -14.176 1.00 0.00 C ATOM 0 H VAL A 12 -1.953 -2.193 -11.701 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.807 -4.907 -11.685 1.00 0.00 H new ATOM 0 HB VAL A 12 -0.763 -2.622 -13.663 1.00 0.00 H new ATOM 0 HG11 VAL A 12 1.034 -3.753 -14.904 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.586 -3.192 -13.308 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.221 -4.914 -13.568 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.319 -4.422 -15.248 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -1.229 -5.609 -13.925 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.481 -4.345 -13.902 1.00 0.00 H new ATOM 174 N CYS A 13 1.265 -4.247 -10.501 1.00 0.00 N ATOM 175 CA CYS A 13 2.483 -3.896 -9.779 1.00 0.00 C ATOM 176 C CYS A 13 3.566 -3.420 -10.742 1.00 0.00 C ATOM 177 O CYS A 13 4.046 -4.183 -11.580 1.00 0.00 O ATOM 178 CB CYS A 13 2.989 -5.097 -8.978 1.00 0.00 C ATOM 179 SG CYS A 13 4.576 -4.809 -8.130 1.00 0.00 S ATOM 0 H CYS A 13 1.000 -5.229 -10.428 1.00 0.00 H new ATOM 0 HA CYS A 13 2.248 -3.083 -9.092 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.237 -5.369 -8.237 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.097 -5.949 -9.650 1.00 0.00 H new ATOM 184 N ILE A 14 3.947 -2.153 -10.613 1.00 0.00 N ATOM 185 CA ILE A 14 4.976 -1.574 -11.469 1.00 0.00 C ATOM 186 C ILE A 14 6.327 -2.242 -11.235 1.00 0.00 C ATOM 187 O ILE A 14 7.020 -2.612 -12.182 1.00 0.00 O ATOM 188 CB ILE A 14 5.116 -0.059 -11.234 1.00 0.00 C ATOM 189 CG1 ILE A 14 5.751 0.612 -12.455 1.00 0.00 C ATOM 190 CG2 ILE A 14 5.945 0.209 -9.987 1.00 0.00 C ATOM 191 CD1 ILE A 14 7.058 -0.021 -12.880 1.00 0.00 C ATOM 0 H ILE A 14 3.559 -1.508 -9.924 1.00 0.00 H new ATOM 0 HA ILE A 14 4.663 -1.746 -12.499 1.00 0.00 H new ATOM 0 HB ILE A 14 4.122 0.364 -11.085 1.00 0.00 H new ATOM 0 HG12 ILE A 14 5.049 0.572 -13.288 1.00 0.00 H new ATOM 0 HG13 ILE A 14 5.922 1.665 -12.233 1.00 0.00 H new ATOM 0 HG21 ILE A 14 6.035 1.284 -9.834 1.00 0.00 H new ATOM 0 HG22 ILE A 14 5.457 -0.241 -9.122 1.00 0.00 H new ATOM 0 HG23 ILE A 14 6.938 -0.224 -10.110 1.00 0.00 H new ATOM 0 HD11 ILE A 14 7.451 0.505 -13.750 1.00 0.00 H new ATOM 0 HD12 ILE A 14 7.776 0.043 -12.062 1.00 0.00 H new ATOM 0 HD13 ILE A 14 6.890 -1.068 -13.134 1.00 0.00 H new ATOM 203 N ILE A 15 6.693 -2.395 -9.967 1.00 0.00 N ATOM 204 CA ILE A 15 7.958 -3.020 -9.608 1.00 0.00 C ATOM 205 C ILE A 15 8.317 -4.135 -10.584 1.00 0.00 C ATOM 206 O ILE A 15 9.407 -4.145 -11.159 1.00 0.00 O ATOM 207 CB ILE A 15 7.917 -3.598 -8.181 1.00 0.00 C ATOM 208 CG1 ILE A 15 7.633 -2.489 -7.166 1.00 0.00 C ATOM 209 CG2 ILE A 15 9.227 -4.299 -7.854 1.00 0.00 C ATOM 210 CD1 ILE A 15 6.913 -2.972 -5.927 1.00 0.00 C ATOM 0 H ILE A 15 6.130 -2.094 -9.171 1.00 0.00 H new ATOM 0 HA ILE A 15 8.718 -2.240 -9.654 1.00 0.00 H new ATOM 0 HB ILE A 15 7.112 -4.331 -8.126 1.00 0.00 H new ATOM 0 HG12 ILE A 15 8.576 -2.027 -6.872 1.00 0.00 H new ATOM 0 HG13 ILE A 15 7.034 -1.714 -7.645 1.00 0.00 H new ATOM 0 HG21 ILE A 15 9.181 -4.702 -6.842 1.00 0.00 H new ATOM 0 HG22 ILE A 15 9.391 -5.112 -8.561 1.00 0.00 H new ATOM 0 HG23 ILE A 15 10.049 -3.586 -7.924 1.00 0.00 H new ATOM 0 HD11 ILE A 15 6.745 -2.132 -5.253 1.00 0.00 H new ATOM 0 HD12 ILE A 15 5.954 -3.407 -6.210 1.00 0.00 H new ATOM 0 HD13 ILE A 15 7.519 -3.725 -5.424 1.00 0.00 H new ATOM 222 N CYS A 16 7.393 -5.072 -10.770 1.00 0.00 N ATOM 223 CA CYS A 16 7.610 -6.191 -11.679 1.00 0.00 C ATOM 224 C CYS A 16 6.728 -6.064 -12.917 1.00 0.00 C ATOM 225 O CYS A 16 6.807 -6.882 -13.835 1.00 0.00 O ATOM 226 CB CYS A 16 7.324 -7.515 -10.968 1.00 0.00 C ATOM 227 SG CYS A 16 5.639 -7.644 -10.287 1.00 0.00 S ATOM 0 H CYS A 16 6.486 -5.078 -10.303 1.00 0.00 H new ATOM 0 HA CYS A 16 8.653 -6.174 -11.995 1.00 0.00 H new ATOM 0 HB2 CYS A 16 7.485 -8.334 -11.669 1.00 0.00 H new ATOM 0 HB3 CYS A 16 8.042 -7.643 -10.158 1.00 0.00 H new ATOM 232 N ARG A 17 5.888 -5.036 -12.936 1.00 0.00 N ATOM 233 CA ARG A 17 4.990 -4.803 -14.061 1.00 0.00 C ATOM 234 C ARG A 17 4.254 -6.082 -14.444 1.00 0.00 C ATOM 235 O ARG A 17 4.417 -6.595 -15.550 1.00 0.00 O ATOM 236 CB ARG A 17 5.772 -4.272 -15.264 1.00 0.00 C ATOM 237 CG ARG A 17 6.146 -2.803 -15.149 1.00 0.00 C ATOM 238 CD ARG A 17 6.094 -2.107 -16.499 1.00 0.00 C ATOM 239 NE ARG A 17 7.088 -2.639 -17.427 1.00 0.00 N ATOM 240 CZ ARG A 17 8.371 -2.293 -17.410 1.00 0.00 C ATOM 241 NH1 ARG A 17 8.813 -1.419 -16.515 1.00 0.00 N ATOM 242 NH2 ARG A 17 9.214 -2.821 -18.287 1.00 0.00 N ATOM 0 H ARG A 17 5.810 -4.350 -12.185 1.00 0.00 H new ATOM 0 HA ARG A 17 4.254 -4.059 -13.757 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.681 -4.861 -15.384 1.00 0.00 H new ATOM 0 HB3 ARG A 17 5.177 -4.417 -16.166 1.00 0.00 H new ATOM 0 HG2 ARG A 17 5.466 -2.307 -14.456 1.00 0.00 H new ATOM 0 HG3 ARG A 17 7.149 -2.714 -14.731 1.00 0.00 H new ATOM 0 HD2 ARG A 17 5.099 -2.222 -16.928 1.00 0.00 H new ATOM 0 HD3 ARG A 17 6.260 -1.038 -16.363 1.00 0.00 H new ATOM 0 HE ARG A 17 6.780 -3.314 -18.127 1.00 0.00 H new ATOM 0 HH11 ARG A 17 8.168 -1.011 -15.838 1.00 0.00 H new ATOM 0 HH12 ARG A 17 9.798 -1.155 -16.504 1.00 0.00 H new ATOM 0 HH21 ARG A 17 8.878 -3.494 -18.976 1.00 0.00 H new ATOM 0 HH22 ARG A 17 10.198 -2.554 -18.273 1.00 0.00 H new ATOM 256 N GLU A 18 3.445 -6.593 -13.520 1.00 0.00 N ATOM 257 CA GLU A 18 2.686 -7.815 -13.761 1.00 0.00 C ATOM 258 C GLU A 18 1.210 -7.613 -13.429 1.00 0.00 C ATOM 259 O GLU A 18 0.440 -7.123 -14.254 1.00 0.00 O ATOM 260 CB GLU A 18 3.254 -8.966 -12.930 1.00 0.00 C ATOM 261 CG GLU A 18 4.554 -9.530 -13.480 1.00 0.00 C ATOM 262 CD GLU A 18 4.441 -9.946 -14.933 1.00 0.00 C ATOM 263 OE1 GLU A 18 3.378 -10.478 -15.317 1.00 0.00 O ATOM 264 OE2 GLU A 18 5.417 -9.742 -15.686 1.00 0.00 O ATOM 0 H GLU A 18 3.299 -6.180 -12.599 1.00 0.00 H new ATOM 0 HA GLU A 18 2.772 -8.063 -14.819 1.00 0.00 H new ATOM 0 HB2 GLU A 18 3.421 -8.619 -11.910 1.00 0.00 H new ATOM 0 HB3 GLU A 18 2.514 -9.765 -12.878 1.00 0.00 H new ATOM 0 HG2 GLU A 18 5.341 -8.782 -13.380 1.00 0.00 H new ATOM 0 HG3 GLU A 18 4.854 -10.390 -12.882 1.00 0.00 H new ATOM 271 N GLU A 19 0.825 -7.994 -12.215 1.00 0.00 N ATOM 272 CA GLU A 19 -0.558 -7.856 -11.775 1.00 0.00 C ATOM 273 C GLU A 19 -0.665 -8.012 -10.260 1.00 0.00 C ATOM 274 O GLU A 19 0.154 -8.686 -9.636 1.00 0.00 O ATOM 275 CB GLU A 19 -1.444 -8.893 -12.469 1.00 0.00 C ATOM 276 CG GLU A 19 -2.709 -8.306 -13.073 1.00 0.00 C ATOM 277 CD GLU A 19 -3.692 -9.371 -13.517 1.00 0.00 C ATOM 278 OE1 GLU A 19 -3.454 -10.560 -13.215 1.00 0.00 O ATOM 279 OE2 GLU A 19 -4.699 -9.018 -14.164 1.00 0.00 O ATOM 0 H GLU A 19 1.451 -8.400 -11.519 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.900 -6.857 -12.046 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.869 -9.382 -13.255 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -1.719 -9.664 -11.749 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -3.189 -7.656 -12.341 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.444 -7.683 -13.927 1.00 0.00 H new ATOM 286 N MET A 20 -1.680 -7.384 -9.677 1.00 0.00 N ATOM 287 CA MET A 20 -1.895 -7.452 -8.236 1.00 0.00 C ATOM 288 C MET A 20 -3.313 -7.919 -7.921 1.00 0.00 C ATOM 289 O MET A 20 -4.074 -7.216 -7.255 1.00 0.00 O ATOM 290 CB MET A 20 -1.639 -6.087 -7.595 1.00 0.00 C ATOM 291 CG MET A 20 -0.168 -5.714 -7.528 1.00 0.00 C ATOM 292 SD MET A 20 0.097 -4.045 -6.899 1.00 0.00 S ATOM 293 CE MET A 20 -0.648 -3.069 -8.204 1.00 0.00 C ATOM 0 H MET A 20 -2.367 -6.822 -10.180 1.00 0.00 H new ATOM 0 HA MET A 20 -1.193 -8.175 -7.822 1.00 0.00 H new ATOM 0 HB2 MET A 20 -2.174 -5.323 -8.160 1.00 0.00 H new ATOM 0 HB3 MET A 20 -2.052 -6.085 -6.586 1.00 0.00 H new ATOM 0 HG2 MET A 20 0.355 -6.426 -6.889 1.00 0.00 H new ATOM 0 HG3 MET A 20 0.270 -5.797 -8.523 1.00 0.00 H new ATOM 0 HE1 MET A 20 0.088 -2.369 -8.600 1.00 0.00 H new ATOM 0 HE2 MET A 20 -0.988 -3.728 -9.003 1.00 0.00 H new ATOM 0 HE3 MET A 20 -1.498 -2.515 -7.804 1.00 0.00 H new ATOM 303 N VAL A 21 -3.662 -9.108 -8.402 1.00 0.00 N ATOM 304 CA VAL A 21 -4.988 -9.667 -8.170 1.00 0.00 C ATOM 305 C VAL A 21 -5.318 -9.701 -6.682 1.00 0.00 C ATOM 306 O VAL A 21 -6.462 -9.485 -6.282 1.00 0.00 O ATOM 307 CB VAL A 21 -5.104 -11.093 -8.742 1.00 0.00 C ATOM 308 CG1 VAL A 21 -5.547 -11.050 -10.197 1.00 0.00 C ATOM 309 CG2 VAL A 21 -3.782 -11.832 -8.600 1.00 0.00 C ATOM 0 H VAL A 21 -3.045 -9.703 -8.955 1.00 0.00 H new ATOM 0 HA VAL A 21 -5.698 -9.018 -8.682 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.860 -11.634 -8.173 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -5.623 -12.066 -10.584 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -6.519 -10.561 -10.267 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.817 -10.492 -10.783 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.881 -12.837 -9.009 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.005 -11.295 -9.143 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.511 -11.894 -7.546 1.00 0.00 H new ATOM 319 N THR A 22 -4.305 -9.972 -5.863 1.00 0.00 N ATOM 320 CA THR A 22 -4.487 -10.035 -4.419 1.00 0.00 C ATOM 321 C THR A 22 -3.145 -10.082 -3.698 1.00 0.00 C ATOM 322 O THR A 22 -2.109 -10.342 -4.309 1.00 0.00 O ATOM 323 CB THR A 22 -5.321 -11.264 -4.009 1.00 0.00 C ATOM 324 OG1 THR A 22 -5.221 -11.475 -2.596 1.00 0.00 O ATOM 325 CG2 THR A 22 -4.848 -12.508 -4.747 1.00 0.00 C ATOM 0 H THR A 22 -3.351 -10.151 -6.176 1.00 0.00 H new ATOM 0 HA THR A 22 -5.022 -9.131 -4.129 1.00 0.00 H new ATOM 0 HB THR A 22 -6.361 -11.075 -4.275 1.00 0.00 H new ATOM 0 HG1 THR A 22 -5.755 -12.257 -2.343 1.00 0.00 H new ATOM 0 HG21 THR A 22 -5.451 -13.363 -4.442 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.952 -12.355 -5.821 1.00 0.00 H new ATOM 0 HG23 THR A 22 -3.802 -12.698 -4.507 1.00 0.00 H new ATOM 333 N GLY A 23 -3.169 -9.831 -2.392 1.00 0.00 N ATOM 334 CA GLY A 23 -1.948 -9.851 -1.609 1.00 0.00 C ATOM 335 C GLY A 23 -1.042 -8.675 -1.918 1.00 0.00 C ATOM 336 O GLY A 23 0.086 -8.855 -2.376 1.00 0.00 O ATOM 0 H GLY A 23 -4.013 -9.614 -1.863 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.200 -9.843 -0.549 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -1.411 -10.780 -1.802 1.00 0.00 H new ATOM 340 N ALA A 24 -1.536 -7.468 -1.667 1.00 0.00 N ATOM 341 CA ALA A 24 -0.764 -6.257 -1.921 1.00 0.00 C ATOM 342 C ALA A 24 -1.195 -5.126 -0.993 1.00 0.00 C ATOM 343 O ALA A 24 -2.297 -5.144 -0.445 1.00 0.00 O ATOM 344 CB ALA A 24 -0.908 -5.835 -3.375 1.00 0.00 C ATOM 0 H ALA A 24 -2.468 -7.302 -1.288 1.00 0.00 H new ATOM 0 HA ALA A 24 0.285 -6.475 -1.720 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -0.327 -4.930 -3.550 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.543 -6.632 -4.023 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -1.958 -5.640 -3.595 1.00 0.00 H new ATOM 350 N LYS A 25 -0.319 -4.142 -0.822 1.00 0.00 N ATOM 351 CA LYS A 25 -0.608 -3.001 0.039 1.00 0.00 C ATOM 352 C LYS A 25 -0.785 -1.730 -0.785 1.00 0.00 C ATOM 353 O LYS A 25 -0.628 -1.743 -2.006 1.00 0.00 O ATOM 354 CB LYS A 25 0.516 -2.807 1.059 1.00 0.00 C ATOM 355 CG LYS A 25 1.006 -4.106 1.677 1.00 0.00 C ATOM 356 CD LYS A 25 -0.051 -4.733 2.570 1.00 0.00 C ATOM 357 CE LYS A 25 0.266 -4.522 4.042 1.00 0.00 C ATOM 358 NZ LYS A 25 -0.384 -3.293 4.578 1.00 0.00 N ATOM 0 H LYS A 25 0.598 -4.112 -1.268 1.00 0.00 H new ATOM 0 HA LYS A 25 -1.539 -3.204 0.568 1.00 0.00 H new ATOM 0 HB2 LYS A 25 1.354 -2.306 0.574 1.00 0.00 H new ATOM 0 HB3 LYS A 25 0.166 -2.146 1.852 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.278 -4.806 0.887 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.908 -3.916 2.258 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.025 -4.301 2.341 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -0.119 -5.801 2.361 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.068 -5.388 4.613 1.00 0.00 H new ATOM 0 HE3 LYS A 25 1.345 -4.449 4.174 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -0.144 -3.184 5.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.047 -2.463 4.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.416 -3.373 4.475 1.00 0.00 H new ATOM 372 N ARG A 26 -1.113 -0.633 -0.109 1.00 0.00 N ATOM 373 CA ARG A 26 -1.310 0.647 -0.779 1.00 0.00 C ATOM 374 C ARG A 26 -0.431 1.727 -0.158 1.00 0.00 C ATOM 375 O ARG A 26 -0.113 1.678 1.031 1.00 0.00 O ATOM 376 CB ARG A 26 -2.780 1.065 -0.702 1.00 0.00 C ATOM 377 CG ARG A 26 -3.075 2.384 -1.395 1.00 0.00 C ATOM 378 CD ARG A 26 -4.566 2.686 -1.410 1.00 0.00 C ATOM 379 NE ARG A 26 -5.233 2.091 -2.564 1.00 0.00 N ATOM 380 CZ ARG A 26 -5.222 2.631 -3.778 1.00 0.00 C ATOM 381 NH1 ARG A 26 -4.581 3.770 -3.994 1.00 0.00 N ATOM 382 NH2 ARG A 26 -5.852 2.029 -4.779 1.00 0.00 N ATOM 0 H ARG A 26 -1.248 -0.605 0.902 1.00 0.00 H new ATOM 0 HA ARG A 26 -1.026 0.529 -1.825 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -3.395 0.284 -1.149 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -3.073 1.141 0.345 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -2.545 3.189 -0.887 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -2.699 2.351 -2.418 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -5.021 2.309 -0.494 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -4.717 3.765 -1.421 1.00 0.00 H new ATOM 0 HE ARG A 26 -5.735 1.213 -2.431 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -4.094 4.235 -3.227 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -4.574 4.182 -4.927 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -6.345 1.151 -4.617 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -5.843 2.444 -5.711 1.00 0.00 H new ATOM 396 N LEU A 27 -0.037 2.702 -0.971 1.00 0.00 N ATOM 397 CA LEU A 27 0.807 3.794 -0.503 1.00 0.00 C ATOM 398 C LEU A 27 -0.013 5.063 -0.286 1.00 0.00 C ATOM 399 O LEU A 27 -1.052 5.274 -0.913 1.00 0.00 O ATOM 400 CB LEU A 27 1.930 4.065 -1.506 1.00 0.00 C ATOM 401 CG LEU A 27 3.021 2.997 -1.595 1.00 0.00 C ATOM 402 CD1 LEU A 27 4.024 3.350 -2.682 1.00 0.00 C ATOM 403 CD2 LEU A 27 3.719 2.834 -0.253 1.00 0.00 C ATOM 0 H LEU A 27 -0.289 2.758 -1.958 1.00 0.00 H new ATOM 0 HA LEU A 27 1.244 3.498 0.451 1.00 0.00 H new ATOM 0 HB2 LEU A 27 1.486 4.186 -2.494 1.00 0.00 H new ATOM 0 HB3 LEU A 27 2.399 5.015 -1.249 1.00 0.00 H new ATOM 0 HG LEU A 27 2.554 2.047 -1.855 1.00 0.00 H new ATOM 0 HD11 LEU A 27 4.793 2.579 -2.731 1.00 0.00 H new ATOM 0 HD12 LEU A 27 3.512 3.414 -3.642 1.00 0.00 H new ATOM 0 HD13 LEU A 27 4.486 4.310 -2.453 1.00 0.00 H new ATOM 0 HD21 LEU A 27 4.492 2.070 -0.335 1.00 0.00 H new ATOM 0 HD22 LEU A 27 4.174 3.781 0.038 1.00 0.00 H new ATOM 0 HD23 LEU A 27 2.992 2.534 0.501 1.00 0.00 H new ATOM 415 N PRO A 28 0.463 5.930 0.620 1.00 0.00 N ATOM 416 CA PRO A 28 -0.208 7.193 0.936 1.00 0.00 C ATOM 417 C PRO A 28 -0.128 8.196 -0.210 1.00 0.00 C ATOM 418 O PRO A 28 -0.597 9.328 -0.091 1.00 0.00 O ATOM 419 CB PRO A 28 0.564 7.709 2.153 1.00 0.00 C ATOM 420 CG PRO A 28 1.912 7.089 2.037 1.00 0.00 C ATOM 421 CD PRO A 28 1.696 5.743 1.403 1.00 0.00 C ATOM 0 HA PRO A 28 -1.274 7.054 1.117 1.00 0.00 H new ATOM 0 HB2 PRO A 28 0.627 8.797 2.149 1.00 0.00 H new ATOM 0 HB3 PRO A 28 0.075 7.421 3.083 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.574 7.705 1.428 1.00 0.00 H new ATOM 0 HG3 PRO A 28 2.381 6.988 3.016 1.00 0.00 H new ATOM 0 HD2 PRO A 28 2.536 5.458 0.769 1.00 0.00 H new ATOM 0 HD3 PRO A 28 1.582 4.959 2.152 1.00 0.00 H new ATOM 429 N CYS A 29 0.468 7.772 -1.320 1.00 0.00 N ATOM 430 CA CYS A 29 0.608 8.633 -2.487 1.00 0.00 C ATOM 431 C CYS A 29 -0.324 8.186 -3.609 1.00 0.00 C ATOM 432 O CYS A 29 -0.334 8.769 -4.692 1.00 0.00 O ATOM 433 CB CYS A 29 2.057 8.625 -2.980 1.00 0.00 C ATOM 434 SG CYS A 29 2.807 6.967 -3.057 1.00 0.00 S ATOM 0 H CYS A 29 0.861 6.838 -1.435 1.00 0.00 H new ATOM 0 HA CYS A 29 0.335 9.647 -2.194 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.095 9.075 -3.972 1.00 0.00 H new ATOM 0 HB3 CYS A 29 2.657 9.253 -2.322 1.00 0.00 H new ATOM 439 N ASN A 30 -1.108 7.146 -3.340 1.00 0.00 N ATOM 440 CA ASN A 30 -2.045 6.620 -4.326 1.00 0.00 C ATOM 441 C ASN A 30 -1.342 5.671 -5.293 1.00 0.00 C ATOM 442 O ASN A 30 -1.430 5.830 -6.510 1.00 0.00 O ATOM 443 CB ASN A 30 -2.697 7.766 -5.103 1.00 0.00 C ATOM 444 CG ASN A 30 -4.094 7.418 -5.581 1.00 0.00 C ATOM 445 OD1 ASN A 30 -4.770 6.573 -4.994 1.00 0.00 O ATOM 446 ND2 ASN A 30 -4.532 8.071 -6.650 1.00 0.00 N ATOM 0 H ASN A 30 -1.113 6.652 -2.448 1.00 0.00 H new ATOM 0 HA ASN A 30 -2.817 6.063 -3.795 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -2.743 8.652 -4.469 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -2.075 8.020 -5.961 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -5.464 7.881 -7.017 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -3.936 8.763 -7.104 1.00 0.00 H new ATOM 453 N HIS A 31 -0.644 4.684 -4.740 1.00 0.00 N ATOM 454 CA HIS A 31 0.074 3.707 -5.553 1.00 0.00 C ATOM 455 C HIS A 31 0.185 2.372 -4.824 1.00 0.00 C ATOM 456 O HIS A 31 0.757 2.293 -3.737 1.00 0.00 O ATOM 457 CB HIS A 31 1.467 4.229 -5.902 1.00 0.00 C ATOM 458 CG HIS A 31 1.450 5.502 -6.692 1.00 0.00 C ATOM 459 ND1 HIS A 31 2.095 6.650 -6.283 1.00 0.00 N ATOM 460 CD2 HIS A 31 0.864 5.802 -7.874 1.00 0.00 C ATOM 461 CE1 HIS A 31 1.903 7.602 -7.178 1.00 0.00 C ATOM 462 NE2 HIS A 31 1.159 7.114 -8.154 1.00 0.00 N ATOM 0 H HIS A 31 -0.560 4.539 -3.734 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.488 3.552 -6.474 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.027 4.390 -4.981 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.000 3.466 -6.469 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.274 5.134 -8.484 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.289 8.609 -7.121 1.00 0.00 H new ATOM 0 HE2 HIS A 31 0.853 7.627 -8.981 1.00 0.00 H new ATOM 470 N ILE A 32 -0.364 1.325 -5.431 1.00 0.00 N ATOM 471 CA ILE A 32 -0.326 -0.007 -4.840 1.00 0.00 C ATOM 472 C ILE A 32 0.745 -0.870 -5.499 1.00 0.00 C ATOM 473 O ILE A 32 0.909 -0.850 -6.720 1.00 0.00 O ATOM 474 CB ILE A 32 -1.687 -0.717 -4.962 1.00 0.00 C ATOM 475 CG1 ILE A 32 -2.738 0.003 -4.113 1.00 0.00 C ATOM 476 CG2 ILE A 32 -1.565 -2.173 -4.540 1.00 0.00 C ATOM 477 CD1 ILE A 32 -4.143 -0.521 -4.320 1.00 0.00 C ATOM 0 H ILE A 32 -0.840 1.373 -6.332 1.00 0.00 H new ATOM 0 HA ILE A 32 -0.087 0.123 -3.785 1.00 0.00 H new ATOM 0 HB ILE A 32 -2.004 -0.687 -6.004 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -2.473 -0.096 -3.060 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -2.717 1.067 -4.348 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -2.535 -2.661 -4.632 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -0.843 -2.678 -5.181 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -1.230 -2.225 -3.504 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -4.835 0.034 -3.687 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -4.427 -0.397 -5.365 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -4.180 -1.578 -4.057 1.00 0.00 H new ATOM 489 N PHE A 33 1.471 -1.629 -4.684 1.00 0.00 N ATOM 490 CA PHE A 33 2.525 -2.501 -5.188 1.00 0.00 C ATOM 491 C PHE A 33 2.654 -3.753 -4.325 1.00 0.00 C ATOM 492 O PHE A 33 2.513 -3.695 -3.103 1.00 0.00 O ATOM 493 CB PHE A 33 3.860 -1.753 -5.225 1.00 0.00 C ATOM 494 CG PHE A 33 3.787 -0.432 -5.937 1.00 0.00 C ATOM 495 CD1 PHE A 33 3.747 0.754 -5.220 1.00 0.00 C ATOM 496 CD2 PHE A 33 3.758 -0.377 -7.320 1.00 0.00 C ATOM 497 CE1 PHE A 33 3.681 1.971 -5.872 1.00 0.00 C ATOM 498 CE2 PHE A 33 3.693 0.837 -7.978 1.00 0.00 C ATOM 499 CZ PHE A 33 3.653 2.013 -7.252 1.00 0.00 C ATOM 0 H PHE A 33 1.348 -1.657 -3.672 1.00 0.00 H new ATOM 0 HA PHE A 33 2.258 -2.805 -6.200 1.00 0.00 H new ATOM 0 HB2 PHE A 33 4.203 -1.588 -4.204 1.00 0.00 H new ATOM 0 HB3 PHE A 33 4.605 -2.380 -5.714 1.00 0.00 H new ATOM 0 HD1 PHE A 33 3.768 0.727 -4.141 1.00 0.00 H new ATOM 0 HD2 PHE A 33 3.786 -1.293 -7.891 1.00 0.00 H new ATOM 0 HE1 PHE A 33 3.651 2.888 -5.303 1.00 0.00 H new ATOM 0 HE2 PHE A 33 3.673 0.867 -9.057 1.00 0.00 H new ATOM 0 HZ PHE A 33 3.600 2.963 -7.763 1.00 0.00 H new ATOM 509 N HIS A 34 2.924 -4.883 -4.970 1.00 0.00 N ATOM 510 CA HIS A 34 3.072 -6.150 -4.263 1.00 0.00 C ATOM 511 C HIS A 34 3.768 -5.945 -2.920 1.00 0.00 C ATOM 512 O HIS A 34 4.672 -5.118 -2.797 1.00 0.00 O ATOM 513 CB HIS A 34 3.864 -7.144 -5.113 1.00 0.00 C ATOM 514 CG HIS A 34 3.074 -7.727 -6.245 1.00 0.00 C ATOM 515 ND1 HIS A 34 3.595 -7.919 -7.506 1.00 0.00 N ATOM 516 CD2 HIS A 34 1.793 -8.162 -6.297 1.00 0.00 C ATOM 517 CE1 HIS A 34 2.669 -8.446 -8.287 1.00 0.00 C ATOM 518 NE2 HIS A 34 1.566 -8.604 -7.578 1.00 0.00 N ATOM 0 H HIS A 34 3.045 -4.947 -5.981 1.00 0.00 H new ATOM 0 HA HIS A 34 2.076 -6.553 -4.079 1.00 0.00 H new ATOM 0 HB2 HIS A 34 4.745 -6.644 -5.515 1.00 0.00 H new ATOM 0 HB3 HIS A 34 4.220 -7.953 -4.475 1.00 0.00 H new ATOM 0 HD2 HIS A 34 1.082 -8.162 -5.484 1.00 0.00 H new ATOM 0 HE1 HIS A 34 2.793 -8.704 -9.328 1.00 0.00 H new ATOM 0 HE2 HIS A 34 0.688 -8.991 -7.925 1.00 0.00 H new ATOM 526 N THR A 35 3.339 -6.701 -1.915 1.00 0.00 N ATOM 527 CA THR A 35 3.918 -6.601 -0.582 1.00 0.00 C ATOM 528 C THR A 35 5.307 -7.228 -0.537 1.00 0.00 C ATOM 529 O THR A 35 6.094 -6.954 0.370 1.00 0.00 O ATOM 530 CB THR A 35 3.026 -7.283 0.472 1.00 0.00 C ATOM 531 OG1 THR A 35 1.652 -6.956 0.236 1.00 0.00 O ATOM 532 CG2 THR A 35 3.421 -6.853 1.877 1.00 0.00 C ATOM 0 H THR A 35 2.592 -7.390 -1.999 1.00 0.00 H new ATOM 0 HA THR A 35 3.994 -5.539 -0.350 1.00 0.00 H new ATOM 0 HB THR A 35 3.162 -8.361 0.388 1.00 0.00 H new ATOM 0 HG1 THR A 35 1.091 -7.395 0.909 1.00 0.00 H new ATOM 0 HG21 THR A 35 2.777 -7.348 2.604 1.00 0.00 H new ATOM 0 HG22 THR A 35 4.459 -7.130 2.064 1.00 0.00 H new ATOM 0 HG23 THR A 35 3.311 -5.773 1.971 1.00 0.00 H new ATOM 540 N SER A 36 5.603 -8.071 -1.521 1.00 0.00 N ATOM 541 CA SER A 36 6.896 -8.741 -1.592 1.00 0.00 C ATOM 542 C SER A 36 7.860 -7.967 -2.488 1.00 0.00 C ATOM 543 O SER A 36 9.077 -8.132 -2.399 1.00 0.00 O ATOM 544 CB SER A 36 6.728 -10.167 -2.117 1.00 0.00 C ATOM 545 OG SER A 36 5.479 -10.710 -1.727 1.00 0.00 O ATOM 0 H SER A 36 4.964 -8.306 -2.281 1.00 0.00 H new ATOM 0 HA SER A 36 7.313 -8.780 -0.586 1.00 0.00 H new ATOM 0 HB2 SER A 36 6.805 -10.169 -3.204 1.00 0.00 H new ATOM 0 HB3 SER A 36 7.535 -10.795 -1.739 1.00 0.00 H new ATOM 0 HG SER A 36 5.395 -11.622 -2.077 1.00 0.00 H new ATOM 551 N CYS A 37 7.305 -7.122 -3.351 1.00 0.00 N ATOM 552 CA CYS A 37 8.112 -6.323 -4.264 1.00 0.00 C ATOM 553 C CYS A 37 8.555 -5.021 -3.602 1.00 0.00 C ATOM 554 O CYS A 37 9.589 -4.451 -3.955 1.00 0.00 O ATOM 555 CB CYS A 37 7.325 -6.015 -5.539 1.00 0.00 C ATOM 556 SG CYS A 37 6.960 -7.482 -6.558 1.00 0.00 S ATOM 0 H CYS A 37 6.300 -6.973 -3.437 1.00 0.00 H new ATOM 0 HA CYS A 37 9.000 -6.900 -4.523 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.387 -5.532 -5.267 1.00 0.00 H new ATOM 0 HB3 CYS A 37 7.889 -5.300 -6.138 1.00 0.00 H new ATOM 561 N LEU A 38 7.767 -4.556 -2.639 1.00 0.00 N ATOM 562 CA LEU A 38 8.076 -3.321 -1.926 1.00 0.00 C ATOM 563 C LEU A 38 9.195 -3.544 -0.913 1.00 0.00 C ATOM 564 O LEU A 38 10.069 -2.692 -0.741 1.00 0.00 O ATOM 565 CB LEU A 38 6.829 -2.792 -1.216 1.00 0.00 C ATOM 566 CG LEU A 38 5.851 -1.997 -2.081 1.00 0.00 C ATOM 567 CD1 LEU A 38 4.659 -1.539 -1.255 1.00 0.00 C ATOM 568 CD2 LEU A 38 6.550 -0.806 -2.720 1.00 0.00 C ATOM 0 H LEU A 38 6.909 -5.015 -2.334 1.00 0.00 H new ATOM 0 HA LEU A 38 8.411 -2.584 -2.655 1.00 0.00 H new ATOM 0 HB2 LEU A 38 6.295 -3.638 -0.783 1.00 0.00 H new ATOM 0 HB3 LEU A 38 7.148 -2.159 -0.388 1.00 0.00 H new ATOM 0 HG LEU A 38 5.487 -2.648 -2.876 1.00 0.00 H new ATOM 0 HD11 LEU A 38 3.973 -0.975 -1.887 1.00 0.00 H new ATOM 0 HD12 LEU A 38 4.144 -2.408 -0.847 1.00 0.00 H new ATOM 0 HD13 LEU A 38 5.004 -0.905 -0.438 1.00 0.00 H new ATOM 0 HD21 LEU A 38 5.838 -0.252 -3.332 1.00 0.00 H new ATOM 0 HD22 LEU A 38 6.943 -0.154 -1.940 1.00 0.00 H new ATOM 0 HD23 LEU A 38 7.370 -1.158 -3.346 1.00 0.00 H new ATOM 580 N ARG A 39 9.165 -4.694 -0.248 1.00 0.00 N ATOM 581 CA ARG A 39 10.177 -5.028 0.747 1.00 0.00 C ATOM 582 C ARG A 39 11.571 -5.024 0.126 1.00 0.00 C ATOM 583 O ARG A 39 12.493 -4.401 0.652 1.00 0.00 O ATOM 584 CB ARG A 39 9.885 -6.398 1.361 1.00 0.00 C ATOM 585 CG ARG A 39 9.758 -7.512 0.335 1.00 0.00 C ATOM 586 CD ARG A 39 9.350 -8.825 0.984 1.00 0.00 C ATOM 587 NE ARG A 39 10.466 -9.462 1.679 1.00 0.00 N ATOM 588 CZ ARG A 39 10.364 -10.615 2.330 1.00 0.00 C ATOM 589 NH1 ARG A 39 9.203 -11.254 2.375 1.00 0.00 N ATOM 590 NH2 ARG A 39 11.424 -11.131 2.937 1.00 0.00 N ATOM 0 H ARG A 39 8.451 -5.410 -0.380 1.00 0.00 H new ATOM 0 HA ARG A 39 10.145 -4.271 1.531 1.00 0.00 H new ATOM 0 HB2 ARG A 39 10.681 -6.650 2.061 1.00 0.00 H new ATOM 0 HB3 ARG A 39 8.961 -6.339 1.937 1.00 0.00 H new ATOM 0 HG2 ARG A 39 9.021 -7.232 -0.417 1.00 0.00 H new ATOM 0 HG3 ARG A 39 10.708 -7.641 -0.183 1.00 0.00 H new ATOM 0 HD2 ARG A 39 8.539 -8.644 1.690 1.00 0.00 H new ATOM 0 HD3 ARG A 39 8.964 -9.502 0.222 1.00 0.00 H new ATOM 0 HE ARG A 39 11.373 -8.996 1.663 1.00 0.00 H new ATOM 0 HH11 ARG A 39 8.386 -10.860 1.909 1.00 0.00 H new ATOM 0 HH12 ARG A 39 9.127 -12.139 2.876 1.00 0.00 H new ATOM 0 HH21 ARG A 39 12.319 -10.642 2.904 1.00 0.00 H new ATOM 0 HH22 ARG A 39 11.345 -12.017 3.437 1.00 0.00 H new ATOM 604 N SER A 40 11.717 -5.723 -0.995 1.00 0.00 N ATOM 605 CA SER A 40 12.998 -5.802 -1.685 1.00 0.00 C ATOM 606 C SER A 40 13.274 -4.524 -2.471 1.00 0.00 C ATOM 607 O SER A 40 14.411 -4.250 -2.853 1.00 0.00 O ATOM 608 CB SER A 40 13.021 -7.008 -2.626 1.00 0.00 C ATOM 609 OG SER A 40 14.120 -7.857 -2.344 1.00 0.00 O ATOM 0 H SER A 40 10.963 -6.243 -1.444 1.00 0.00 H new ATOM 0 HA SER A 40 13.779 -5.921 -0.934 1.00 0.00 H new ATOM 0 HB2 SER A 40 12.091 -7.568 -2.527 1.00 0.00 H new ATOM 0 HB3 SER A 40 13.078 -6.665 -3.659 1.00 0.00 H new ATOM 0 HG SER A 40 14.110 -8.620 -2.958 1.00 0.00 H new ATOM 615 N TRP A 41 12.224 -3.746 -2.707 1.00 0.00 N ATOM 616 CA TRP A 41 12.351 -2.495 -3.447 1.00 0.00 C ATOM 617 C TRP A 41 12.926 -1.395 -2.563 1.00 0.00 C ATOM 618 O TRP A 41 13.938 -0.779 -2.900 1.00 0.00 O ATOM 619 CB TRP A 41 10.991 -2.064 -3.999 1.00 0.00 C ATOM 620 CG TRP A 41 10.992 -0.675 -4.561 1.00 0.00 C ATOM 621 CD1 TRP A 41 10.575 0.464 -3.932 1.00 0.00 C ATOM 622 CD2 TRP A 41 11.426 -0.278 -5.866 1.00 0.00 C ATOM 623 NE1 TRP A 41 10.725 1.544 -4.768 1.00 0.00 N ATOM 624 CE2 TRP A 41 11.246 1.115 -5.960 1.00 0.00 C ATOM 625 CE3 TRP A 41 11.952 -0.965 -6.964 1.00 0.00 C ATOM 626 CZ2 TRP A 41 11.573 1.832 -7.108 1.00 0.00 C ATOM 627 CZ3 TRP A 41 12.276 -0.252 -8.103 1.00 0.00 C ATOM 628 CH2 TRP A 41 12.086 1.135 -8.168 1.00 0.00 C ATOM 0 H TRP A 41 11.276 -3.959 -2.397 1.00 0.00 H new ATOM 0 HA TRP A 41 13.036 -2.662 -4.278 1.00 0.00 H new ATOM 0 HB2 TRP A 41 10.685 -2.763 -4.777 1.00 0.00 H new ATOM 0 HB3 TRP A 41 10.248 -2.126 -3.204 1.00 0.00 H new ATOM 0 HD1 TRP A 41 10.185 0.509 -2.926 1.00 0.00 H new ATOM 0 HE1 TRP A 41 10.487 2.509 -4.538 1.00 0.00 H new ATOM 0 HE3 TRP A 41 12.103 -2.034 -6.923 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 11.427 2.901 -7.160 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 12.683 -0.773 -8.957 1.00 0.00 H new ATOM 0 HH2 TRP A 41 12.350 1.664 -9.072 1.00 0.00 H new ATOM 639 N PHE A 42 12.277 -1.153 -1.429 1.00 0.00 N ATOM 640 CA PHE A 42 12.724 -0.126 -0.496 1.00 0.00 C ATOM 641 C PHE A 42 14.018 -0.544 0.194 1.00 0.00 C ATOM 642 O PHE A 42 14.712 0.281 0.788 1.00 0.00 O ATOM 643 CB PHE A 42 11.641 0.150 0.550 1.00 0.00 C ATOM 644 CG PHE A 42 10.575 1.094 0.074 1.00 0.00 C ATOM 645 CD1 PHE A 42 9.234 0.773 0.212 1.00 0.00 C ATOM 646 CD2 PHE A 42 10.913 2.304 -0.512 1.00 0.00 C ATOM 647 CE1 PHE A 42 8.250 1.640 -0.224 1.00 0.00 C ATOM 648 CE2 PHE A 42 9.934 3.175 -0.950 1.00 0.00 C ATOM 649 CZ PHE A 42 8.600 2.842 -0.806 1.00 0.00 C ATOM 0 H PHE A 42 11.439 -1.655 -1.134 1.00 0.00 H new ATOM 0 HA PHE A 42 12.913 0.786 -1.062 1.00 0.00 H new ATOM 0 HB2 PHE A 42 11.177 -0.793 0.839 1.00 0.00 H new ATOM 0 HB3 PHE A 42 12.108 0.563 1.444 1.00 0.00 H new ATOM 0 HD1 PHE A 42 8.954 -0.166 0.666 1.00 0.00 H new ATOM 0 HD2 PHE A 42 11.954 2.569 -0.627 1.00 0.00 H new ATOM 0 HE1 PHE A 42 7.209 1.378 -0.110 1.00 0.00 H new ATOM 0 HE2 PHE A 42 10.211 4.115 -1.404 1.00 0.00 H new ATOM 0 HZ PHE A 42 7.833 3.521 -1.148 1.00 0.00 H new ATOM 659 N GLN A 43 14.337 -1.831 0.111 1.00 0.00 N ATOM 660 CA GLN A 43 15.548 -2.361 0.728 1.00 0.00 C ATOM 661 C GLN A 43 16.777 -1.580 0.273 1.00 0.00 C ATOM 662 O GLN A 43 17.741 -1.430 1.023 1.00 0.00 O ATOM 663 CB GLN A 43 15.714 -3.842 0.387 1.00 0.00 C ATOM 664 CG GLN A 43 15.220 -4.777 1.479 1.00 0.00 C ATOM 665 CD GLN A 43 16.353 -5.458 2.222 1.00 0.00 C ATOM 666 OE1 GLN A 43 17.201 -4.798 2.824 1.00 0.00 O ATOM 667 NE2 GLN A 43 16.375 -6.785 2.182 1.00 0.00 N ATOM 0 H GLN A 43 13.774 -2.527 -0.378 1.00 0.00 H new ATOM 0 HA GLN A 43 15.452 -2.254 1.808 1.00 0.00 H new ATOM 0 HB2 GLN A 43 15.174 -4.057 -0.535 1.00 0.00 H new ATOM 0 HB3 GLN A 43 16.767 -4.046 0.195 1.00 0.00 H new ATOM 0 HG2 GLN A 43 14.613 -4.213 2.188 1.00 0.00 H new ATOM 0 HG3 GLN A 43 14.573 -5.535 1.038 1.00 0.00 H new ATOM 0 HE21 GLN A 43 15.652 -7.292 1.671 1.00 0.00 H new ATOM 0 HE22 GLN A 43 17.115 -7.298 2.662 1.00 0.00 H new ATOM 676 N ARG A 44 16.734 -1.087 -0.961 1.00 0.00 N ATOM 677 CA ARG A 44 17.845 -0.324 -1.516 1.00 0.00 C ATOM 678 C ARG A 44 17.377 1.048 -1.994 1.00 0.00 C ATOM 679 O ARG A 44 18.182 1.962 -2.168 1.00 0.00 O ATOM 680 CB ARG A 44 18.487 -1.087 -2.676 1.00 0.00 C ATOM 681 CG ARG A 44 18.836 -2.527 -2.337 1.00 0.00 C ATOM 682 CD ARG A 44 19.365 -3.273 -3.552 1.00 0.00 C ATOM 683 NE ARG A 44 20.758 -3.677 -3.383 1.00 0.00 N ATOM 684 CZ ARG A 44 21.459 -4.308 -4.319 1.00 0.00 C ATOM 685 NH1 ARG A 44 20.899 -4.605 -5.484 1.00 0.00 N ATOM 686 NH2 ARG A 44 22.722 -4.644 -4.090 1.00 0.00 N ATOM 0 H ARG A 44 15.943 -1.202 -1.594 1.00 0.00 H new ATOM 0 HA ARG A 44 18.585 -0.183 -0.728 1.00 0.00 H new ATOM 0 HB2 ARG A 44 17.806 -1.077 -3.527 1.00 0.00 H new ATOM 0 HB3 ARG A 44 19.393 -0.566 -2.986 1.00 0.00 H new ATOM 0 HG2 ARG A 44 19.584 -2.544 -1.544 1.00 0.00 H new ATOM 0 HG3 ARG A 44 17.952 -3.036 -1.953 1.00 0.00 H new ATOM 0 HD2 ARG A 44 18.751 -4.156 -3.731 1.00 0.00 H new ATOM 0 HD3 ARG A 44 19.276 -2.639 -4.434 1.00 0.00 H new ATOM 0 HE ARG A 44 21.218 -3.463 -2.498 1.00 0.00 H new ATOM 0 HH11 ARG A 44 19.928 -4.349 -5.663 1.00 0.00 H new ATOM 0 HH12 ARG A 44 21.439 -5.089 -6.201 1.00 0.00 H new ATOM 0 HH21 ARG A 44 23.156 -4.418 -3.195 1.00 0.00 H new ATOM 0 HH22 ARG A 44 23.259 -5.128 -4.809 1.00 0.00 H new ATOM 700 N GLN A 45 16.071 1.182 -2.203 1.00 0.00 N ATOM 701 CA GLN A 45 15.497 2.442 -2.662 1.00 0.00 C ATOM 702 C GLN A 45 14.643 3.079 -1.572 1.00 0.00 C ATOM 703 O GLN A 45 14.289 2.429 -0.589 1.00 0.00 O ATOM 704 CB GLN A 45 14.656 2.216 -3.919 1.00 0.00 C ATOM 705 CG GLN A 45 15.345 2.657 -5.200 1.00 0.00 C ATOM 706 CD GLN A 45 16.604 1.863 -5.490 1.00 0.00 C ATOM 707 OE1 GLN A 45 17.717 2.344 -5.280 1.00 0.00 O ATOM 708 NE2 GLN A 45 16.433 0.639 -5.975 1.00 0.00 N ATOM 0 H GLN A 45 15.391 0.435 -2.062 1.00 0.00 H new ATOM 0 HA GLN A 45 16.316 3.121 -2.900 1.00 0.00 H new ATOM 0 HB2 GLN A 45 14.409 1.157 -3.995 1.00 0.00 H new ATOM 0 HB3 GLN A 45 13.715 2.756 -3.818 1.00 0.00 H new ATOM 0 HG2 GLN A 45 14.653 2.551 -6.035 1.00 0.00 H new ATOM 0 HG3 GLN A 45 15.596 3.715 -5.127 1.00 0.00 H new ATOM 0 HE21 GLN A 45 15.491 0.280 -6.134 1.00 0.00 H new ATOM 0 HE22 GLN A 45 17.243 0.057 -6.189 1.00 0.00 H new ATOM 717 N GLN A 46 14.316 4.355 -1.752 1.00 0.00 N ATOM 718 CA GLN A 46 13.503 5.080 -0.783 1.00 0.00 C ATOM 719 C GLN A 46 12.468 5.953 -1.485 1.00 0.00 C ATOM 720 O GLN A 46 11.884 6.851 -0.878 1.00 0.00 O ATOM 721 CB GLN A 46 14.392 5.943 0.115 1.00 0.00 C ATOM 722 CG GLN A 46 13.694 6.428 1.375 1.00 0.00 C ATOM 723 CD GLN A 46 14.654 7.049 2.371 1.00 0.00 C ATOM 724 OE1 GLN A 46 15.262 6.350 3.182 1.00 0.00 O ATOM 725 NE2 GLN A 46 14.795 8.367 2.316 1.00 0.00 N ATOM 0 H GLN A 46 14.602 4.908 -2.560 1.00 0.00 H new ATOM 0 HA GLN A 46 12.977 4.350 -0.168 1.00 0.00 H new ATOM 0 HB2 GLN A 46 15.275 5.370 0.397 1.00 0.00 H new ATOM 0 HB3 GLN A 46 14.740 6.806 -0.453 1.00 0.00 H new ATOM 0 HG2 GLN A 46 12.932 7.160 1.105 1.00 0.00 H new ATOM 0 HG3 GLN A 46 13.179 5.591 1.846 1.00 0.00 H new ATOM 0 HE21 GLN A 46 14.271 8.908 1.628 1.00 0.00 H new ATOM 0 HE22 GLN A 46 15.427 8.840 2.962 1.00 0.00 H new ATOM 734 N THR A 47 12.245 5.683 -2.767 1.00 0.00 N ATOM 735 CA THR A 47 11.282 6.446 -3.552 1.00 0.00 C ATOM 736 C THR A 47 10.310 5.521 -4.277 1.00 0.00 C ATOM 737 O THR A 47 10.671 4.414 -4.676 1.00 0.00 O ATOM 738 CB THR A 47 11.985 7.344 -4.586 1.00 0.00 C ATOM 739 OG1 THR A 47 13.399 7.114 -4.554 1.00 0.00 O ATOM 740 CG2 THR A 47 11.699 8.812 -4.311 1.00 0.00 C ATOM 0 H THR A 47 12.718 4.942 -3.284 1.00 0.00 H new ATOM 0 HA THR A 47 10.730 7.074 -2.852 1.00 0.00 H new ATOM 0 HB THR A 47 11.599 7.094 -5.574 1.00 0.00 H new ATOM 0 HG1 THR A 47 13.839 7.688 -5.216 1.00 0.00 H new ATOM 0 HG21 THR A 47 12.206 9.427 -5.054 1.00 0.00 H new ATOM 0 HG22 THR A 47 10.625 8.990 -4.365 1.00 0.00 H new ATOM 0 HG23 THR A 47 12.061 9.073 -3.316 1.00 0.00 H new ATOM 748 N CYS A 48 9.076 5.983 -4.444 1.00 0.00 N ATOM 749 CA CYS A 48 8.050 5.198 -5.121 1.00 0.00 C ATOM 750 C CYS A 48 8.552 4.698 -6.473 1.00 0.00 C ATOM 751 O CYS A 48 9.200 5.422 -7.229 1.00 0.00 O ATOM 752 CB CYS A 48 6.783 6.033 -5.313 1.00 0.00 C ATOM 753 SG CYS A 48 5.237 5.121 -5.005 1.00 0.00 S ATOM 0 H CYS A 48 8.761 6.898 -4.120 1.00 0.00 H new ATOM 0 HA CYS A 48 7.817 4.335 -4.497 1.00 0.00 H new ATOM 0 HB2 CYS A 48 6.824 6.894 -4.645 1.00 0.00 H new ATOM 0 HB3 CYS A 48 6.767 6.420 -6.332 1.00 0.00 H new ATOM 758 N PRO A 49 8.246 3.430 -6.784 1.00 0.00 N ATOM 759 CA PRO A 49 8.656 2.803 -8.046 1.00 0.00 C ATOM 760 C PRO A 49 7.914 3.381 -9.246 1.00 0.00 C ATOM 761 O PRO A 49 8.099 2.932 -10.378 1.00 0.00 O ATOM 762 CB PRO A 49 8.287 1.331 -7.847 1.00 0.00 C ATOM 763 CG PRO A 49 7.187 1.348 -6.842 1.00 0.00 C ATOM 764 CD PRO A 49 7.477 2.510 -5.930 1.00 0.00 C ATOM 0 HA PRO A 49 9.713 2.966 -8.259 1.00 0.00 H new ATOM 0 HB2 PRO A 49 7.962 0.875 -8.782 1.00 0.00 H new ATOM 0 HB3 PRO A 49 9.140 0.754 -7.490 1.00 0.00 H new ATOM 0 HG2 PRO A 49 6.218 1.465 -7.326 1.00 0.00 H new ATOM 0 HG3 PRO A 49 7.154 0.412 -6.284 1.00 0.00 H new ATOM 0 HD2 PRO A 49 6.560 2.973 -5.565 1.00 0.00 H new ATOM 0 HD3 PRO A 49 8.049 2.201 -5.055 1.00 0.00 H new ATOM 772 N THR A 50 7.075 4.381 -8.994 1.00 0.00 N ATOM 773 CA THR A 50 6.305 5.019 -10.053 1.00 0.00 C ATOM 774 C THR A 50 6.376 6.538 -9.947 1.00 0.00 C ATOM 775 O THR A 50 6.683 7.226 -10.921 1.00 0.00 O ATOM 776 CB THR A 50 4.828 4.582 -10.017 1.00 0.00 C ATOM 777 OG1 THR A 50 4.155 5.028 -11.200 1.00 0.00 O ATOM 778 CG2 THR A 50 4.128 5.143 -8.788 1.00 0.00 C ATOM 0 H THR A 50 6.912 4.767 -8.064 1.00 0.00 H new ATOM 0 HA THR A 50 6.747 4.702 -10.998 1.00 0.00 H new ATOM 0 HB THR A 50 4.796 3.493 -9.970 1.00 0.00 H new ATOM 0 HG1 THR A 50 3.217 4.745 -11.169 1.00 0.00 H new ATOM 0 HG21 THR A 50 3.087 4.821 -8.784 1.00 0.00 H new ATOM 0 HG22 THR A 50 4.624 4.778 -7.889 1.00 0.00 H new ATOM 0 HG23 THR A 50 4.171 6.232 -8.810 1.00 0.00 H new ATOM 786 N CYS A 51 6.092 7.057 -8.757 1.00 0.00 N ATOM 787 CA CYS A 51 6.124 8.495 -8.521 1.00 0.00 C ATOM 788 C CYS A 51 7.405 8.899 -7.795 1.00 0.00 C ATOM 789 O CYS A 51 7.648 10.082 -7.558 1.00 0.00 O ATOM 790 CB CYS A 51 4.904 8.927 -7.706 1.00 0.00 C ATOM 791 SG CYS A 51 5.028 8.552 -5.928 1.00 0.00 S ATOM 0 H CYS A 51 5.837 6.502 -7.940 1.00 0.00 H new ATOM 0 HA CYS A 51 6.102 8.997 -9.488 1.00 0.00 H new ATOM 0 HB2 CYS A 51 4.758 10.000 -7.831 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.018 8.436 -8.109 1.00 0.00 H new ATOM 796 N ARG A 52 8.218 7.907 -7.447 1.00 0.00 N ATOM 797 CA ARG A 52 9.472 8.159 -6.747 1.00 0.00 C ATOM 798 C ARG A 52 9.337 9.347 -5.798 1.00 0.00 C ATOM 799 O ARG A 52 9.986 10.376 -5.979 1.00 0.00 O ATOM 800 CB ARG A 52 10.597 8.421 -7.751 1.00 0.00 C ATOM 801 CG ARG A 52 11.164 7.156 -8.374 1.00 0.00 C ATOM 802 CD ARG A 52 12.559 7.386 -8.933 1.00 0.00 C ATOM 803 NE ARG A 52 12.879 6.452 -10.008 1.00 0.00 N ATOM 804 CZ ARG A 52 13.191 5.177 -9.806 1.00 0.00 C ATOM 805 NH1 ARG A 52 13.223 4.686 -8.574 1.00 0.00 N ATOM 806 NH2 ARG A 52 13.470 4.388 -10.835 1.00 0.00 N ATOM 0 H ARG A 52 8.031 6.923 -7.638 1.00 0.00 H new ATOM 0 HA ARG A 52 9.715 7.273 -6.160 1.00 0.00 H new ATOM 0 HB2 ARG A 52 10.222 9.069 -8.543 1.00 0.00 H new ATOM 0 HB3 ARG A 52 11.401 8.961 -7.251 1.00 0.00 H new ATOM 0 HG2 ARG A 52 11.197 6.364 -7.626 1.00 0.00 H new ATOM 0 HG3 ARG A 52 10.504 6.814 -9.171 1.00 0.00 H new ATOM 0 HD2 ARG A 52 12.636 8.407 -9.305 1.00 0.00 H new ATOM 0 HD3 ARG A 52 13.292 7.282 -8.133 1.00 0.00 H new ATOM 0 HE ARG A 52 12.862 6.798 -10.967 1.00 0.00 H new ATOM 0 HH11 ARG A 52 13.008 5.288 -7.779 1.00 0.00 H new ATOM 0 HH12 ARG A 52 13.463 3.706 -8.421 1.00 0.00 H new ATOM 0 HH21 ARG A 52 13.445 4.760 -11.784 1.00 0.00 H new ATOM 0 HH22 ARG A 52 13.709 3.409 -10.677 1.00 0.00 H new ATOM 820 N MET A 53 8.488 9.194 -4.786 1.00 0.00 N ATOM 821 CA MET A 53 8.269 10.253 -3.808 1.00 0.00 C ATOM 822 C MET A 53 8.473 9.734 -2.389 1.00 0.00 C ATOM 823 O MET A 53 7.733 8.869 -1.922 1.00 0.00 O ATOM 824 CB MET A 53 6.858 10.828 -3.955 1.00 0.00 C ATOM 825 CG MET A 53 6.588 12.016 -3.047 1.00 0.00 C ATOM 826 SD MET A 53 4.829 12.285 -2.758 1.00 0.00 S ATOM 827 CE MET A 53 4.622 11.494 -1.165 1.00 0.00 C ATOM 0 H MET A 53 7.942 8.348 -4.622 1.00 0.00 H new ATOM 0 HA MET A 53 8.997 11.042 -3.995 1.00 0.00 H new ATOM 0 HB2 MET A 53 6.704 11.131 -4.991 1.00 0.00 H new ATOM 0 HB3 MET A 53 6.131 10.045 -3.740 1.00 0.00 H new ATOM 0 HG2 MET A 53 7.089 11.859 -2.092 1.00 0.00 H new ATOM 0 HG3 MET A 53 7.020 12.913 -3.491 1.00 0.00 H new ATOM 0 HE1 MET A 53 3.582 11.577 -0.850 1.00 0.00 H new ATOM 0 HE2 MET A 53 4.895 10.442 -1.243 1.00 0.00 H new ATOM 0 HE3 MET A 53 5.263 11.981 -0.431 1.00 0.00 H new ATOM 837 N ASP A 54 9.482 10.267 -1.709 1.00 0.00 N ATOM 838 CA ASP A 54 9.784 9.858 -0.342 1.00 0.00 C ATOM 839 C ASP A 54 8.504 9.542 0.426 1.00 0.00 C ATOM 840 O ASP A 54 7.614 10.385 0.544 1.00 0.00 O ATOM 841 CB ASP A 54 10.570 10.953 0.380 1.00 0.00 C ATOM 842 CG ASP A 54 10.629 10.732 1.879 1.00 0.00 C ATOM 843 OD1 ASP A 54 11.718 10.392 2.386 1.00 0.00 O ATOM 844 OD2 ASP A 54 9.586 10.900 2.545 1.00 0.00 O ATOM 0 H ASP A 54 10.105 10.983 -2.082 1.00 0.00 H new ATOM 0 HA ASP A 54 10.393 8.955 -0.386 1.00 0.00 H new ATOM 0 HB2 ASP A 54 11.584 10.991 -0.019 1.00 0.00 H new ATOM 0 HB3 ASP A 54 10.111 11.920 0.176 1.00 0.00 H new ATOM 849 N VAL A 55 8.417 8.321 0.946 1.00 0.00 N ATOM 850 CA VAL A 55 7.247 7.894 1.702 1.00 0.00 C ATOM 851 C VAL A 55 7.622 7.521 3.132 1.00 0.00 C ATOM 852 O VAL A 55 6.851 7.741 4.067 1.00 0.00 O ATOM 853 CB VAL A 55 6.555 6.691 1.034 1.00 0.00 C ATOM 854 CG1 VAL A 55 5.833 7.125 -0.232 1.00 0.00 C ATOM 855 CG2 VAL A 55 7.567 5.596 0.732 1.00 0.00 C ATOM 0 H VAL A 55 9.144 7.611 0.857 1.00 0.00 H new ATOM 0 HA VAL A 55 6.557 8.737 1.719 1.00 0.00 H new ATOM 0 HB VAL A 55 5.814 6.290 1.726 1.00 0.00 H new ATOM 0 HG11 VAL A 55 5.350 6.262 -0.690 1.00 0.00 H new ATOM 0 HG12 VAL A 55 5.080 7.872 0.017 1.00 0.00 H new ATOM 0 HG13 VAL A 55 6.551 7.553 -0.932 1.00 0.00 H new ATOM 0 HG21 VAL A 55 7.061 4.753 0.260 1.00 0.00 H new ATOM 0 HG22 VAL A 55 8.332 5.983 0.059 1.00 0.00 H new ATOM 0 HG23 VAL A 55 8.034 5.266 1.660 1.00 0.00 H new ATOM 865 N LEU A 56 8.813 6.955 3.297 1.00 0.00 N ATOM 866 CA LEU A 56 9.293 6.551 4.614 1.00 0.00 C ATOM 867 C LEU A 56 10.029 7.697 5.300 1.00 0.00 C ATOM 868 O LEU A 56 10.929 8.280 4.697 1.00 0.00 O ATOM 869 CB LEU A 56 10.215 5.337 4.491 1.00 0.00 C ATOM 870 CG LEU A 56 11.328 5.232 5.534 1.00 0.00 C ATOM 871 CD1 LEU A 56 10.797 5.570 6.919 1.00 0.00 C ATOM 872 CD2 LEU A 56 11.941 3.839 5.522 1.00 0.00 C ATOM 0 H LEU A 56 9.464 6.766 2.535 1.00 0.00 H new ATOM 0 HA LEU A 56 8.429 6.283 5.223 1.00 0.00 H new ATOM 0 HB2 LEU A 56 9.605 4.435 4.547 1.00 0.00 H new ATOM 0 HB3 LEU A 56 10.672 5.351 3.501 1.00 0.00 H new ATOM 0 HG LEU A 56 12.106 5.952 5.280 1.00 0.00 H new ATOM 0 HD11 LEU A 56 11.604 5.490 7.648 1.00 0.00 H new ATOM 0 HD12 LEU A 56 10.407 6.588 6.921 1.00 0.00 H new ATOM 0 HD13 LEU A 56 10.000 4.875 7.183 1.00 0.00 H new ATOM 0 HD21 LEU A 56 12.731 3.783 6.271 1.00 0.00 H new ATOM 0 HD22 LEU A 56 11.172 3.101 5.750 1.00 0.00 H new ATOM 0 HD23 LEU A 56 12.359 3.634 4.537 1.00 0.00 H new TER 884 LEU A 56 HETATM 885 ZN ZN A 201 5.423 -7.044 -8.056 1.00 0.00 ZN HETATM 886 ZN ZN A 202 3.650 6.894 -5.223 1.00 0.00 ZN