USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=11 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 -155:sc= -1.72 (180deg=-4.01!) USER MOD Set 1.2: A 20 MET CE :methyl -142:sc= -6.21! (180deg=-13.4!) USER MOD Single : A 1 ALA N :NH3+ 134:sc= 0.00617 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.0637 USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 ASN : amide:sc= -1.11! K(o=-1.1!,f=-2.1) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -3.45! C(o=-3.5!,f=-1.9!) USER MOD Single : A 35 THR OG1 : rot 170:sc= -0.843 USER MOD Single : A 36 SER OG : rot 180:sc= 0.00344 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= -0.537 X(o=-0.54,f=-0.14) USER MOD Single : A 45 GLN : amide:sc= -4.48 X(o=-4.5,f=-4.9) USER MOD Single : A 46 GLN : amide:sc= -0.235 X(o=-0.23,f=-0.29) USER MOD Single : A 47 THR OG1 : rot 180:sc= -0.134 USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 MET CE :methyl -163:sc= -0.225 (180deg=-0.957) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -5.208 -3.670 0.144 1.00 0.00 N ATOM 2 CA ALA A 1 -5.708 -2.813 -0.924 1.00 0.00 C ATOM 3 C ALA A 1 -7.119 -3.219 -1.340 1.00 0.00 C ATOM 4 O ALA A 1 -7.426 -4.406 -1.456 1.00 0.00 O ATOM 5 CB ALA A 1 -4.769 -2.857 -2.120 1.00 0.00 C ATOM 0 H1 ALA A 1 -4.236 -3.967 -0.075 1.00 0.00 H new ATOM 0 H2 ALA A 1 -5.216 -3.146 1.042 1.00 0.00 H new ATOM 0 H3 ALA A 1 -5.815 -4.510 0.228 1.00 0.00 H new ATOM 0 HA ALA A 1 -5.749 -1.791 -0.547 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -5.155 -2.212 -2.910 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -3.780 -2.510 -1.819 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -4.698 -3.880 -2.489 1.00 0.00 H new ATOM 11 N THR A 2 -7.974 -2.225 -1.561 1.00 0.00 N ATOM 12 CA THR A 2 -9.352 -2.480 -1.962 1.00 0.00 C ATOM 13 C THR A 2 -9.451 -2.727 -3.463 1.00 0.00 C ATOM 14 O THR A 2 -8.573 -2.350 -4.238 1.00 0.00 O ATOM 15 CB THR A 2 -10.272 -1.304 -1.584 1.00 0.00 C ATOM 16 OG1 THR A 2 -9.526 -0.082 -1.569 1.00 0.00 O ATOM 17 CG2 THR A 2 -10.910 -1.531 -0.221 1.00 0.00 C ATOM 0 H THR A 2 -7.737 -1.237 -1.469 1.00 0.00 H new ATOM 0 HA THR A 2 -9.678 -3.373 -1.428 1.00 0.00 H new ATOM 0 HB THR A 2 -11.063 -1.237 -2.331 1.00 0.00 H new ATOM 0 HG1 THR A 2 -10.119 0.660 -1.329 1.00 0.00 H new ATOM 0 HG21 THR A 2 -11.555 -0.687 0.024 1.00 0.00 H new ATOM 0 HG22 THR A 2 -11.502 -2.446 -0.244 1.00 0.00 H new ATOM 0 HG23 THR A 2 -10.130 -1.623 0.535 1.00 0.00 H new ATOM 25 N PRO A 3 -10.548 -3.375 -3.885 1.00 0.00 N ATOM 26 CA PRO A 3 -10.788 -3.685 -5.297 1.00 0.00 C ATOM 27 C PRO A 3 -11.088 -2.438 -6.123 1.00 0.00 C ATOM 28 O PRO A 3 -10.762 -2.374 -7.308 1.00 0.00 O ATOM 29 CB PRO A 3 -12.010 -4.606 -5.255 1.00 0.00 C ATOM 30 CG PRO A 3 -12.712 -4.245 -3.992 1.00 0.00 C ATOM 31 CD PRO A 3 -11.636 -3.854 -3.017 1.00 0.00 C ATOM 0 HA PRO A 3 -9.914 -4.134 -5.769 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -12.652 -4.452 -6.123 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -11.715 -5.655 -5.258 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -13.409 -3.423 -4.154 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -13.294 -5.086 -3.615 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -11.976 -3.077 -2.333 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -11.320 -4.700 -2.406 1.00 0.00 H new ATOM 39 N GLU A 4 -11.710 -1.450 -5.487 1.00 0.00 N ATOM 40 CA GLU A 4 -12.054 -0.204 -6.165 1.00 0.00 C ATOM 41 C GLU A 4 -10.804 0.622 -6.450 1.00 0.00 C ATOM 42 O GLU A 4 -10.721 1.309 -7.467 1.00 0.00 O ATOM 43 CB GLU A 4 -13.034 0.608 -5.317 1.00 0.00 C ATOM 44 CG GLU A 4 -13.984 1.465 -6.139 1.00 0.00 C ATOM 45 CD GLU A 4 -15.138 2.006 -5.319 1.00 0.00 C ATOM 46 OE1 GLU A 4 -14.888 2.821 -4.407 1.00 0.00 O ATOM 47 OE2 GLU A 4 -16.293 1.615 -5.590 1.00 0.00 O ATOM 0 H GLU A 4 -11.986 -1.487 -4.506 1.00 0.00 H new ATOM 0 HA GLU A 4 -12.527 -0.454 -7.115 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -13.617 -0.074 -4.697 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -12.470 1.251 -4.641 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -13.432 2.297 -6.575 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -14.377 0.874 -6.967 1.00 0.00 H new ATOM 54 N GLU A 5 -9.834 0.550 -5.543 1.00 0.00 N ATOM 55 CA GLU A 5 -8.589 1.293 -5.697 1.00 0.00 C ATOM 56 C GLU A 5 -7.613 0.541 -6.598 1.00 0.00 C ATOM 57 O GLU A 5 -6.839 1.149 -7.339 1.00 0.00 O ATOM 58 CB GLU A 5 -7.947 1.546 -4.331 1.00 0.00 C ATOM 59 CG GLU A 5 -8.836 2.324 -3.376 1.00 0.00 C ATOM 60 CD GLU A 5 -8.909 3.799 -3.716 1.00 0.00 C ATOM 61 OE1 GLU A 5 -8.322 4.199 -4.744 1.00 0.00 O ATOM 62 OE2 GLU A 5 -9.552 4.554 -2.957 1.00 0.00 O ATOM 0 H GLU A 5 -9.887 -0.015 -4.695 1.00 0.00 H new ATOM 0 HA GLU A 5 -8.823 2.250 -6.163 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -7.690 0.589 -3.877 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -7.014 2.092 -4.473 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -9.840 1.901 -3.395 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -8.460 2.208 -2.360 1.00 0.00 H new ATOM 69 N LEU A 6 -7.656 -0.785 -6.528 1.00 0.00 N ATOM 70 CA LEU A 6 -6.777 -1.622 -7.337 1.00 0.00 C ATOM 71 C LEU A 6 -7.157 -1.546 -8.812 1.00 0.00 C ATOM 72 O LEU A 6 -6.333 -1.200 -9.658 1.00 0.00 O ATOM 73 CB LEU A 6 -6.838 -3.074 -6.857 1.00 0.00 C ATOM 74 CG LEU A 6 -5.898 -3.440 -5.708 1.00 0.00 C ATOM 75 CD1 LEU A 6 -6.242 -4.815 -5.155 1.00 0.00 C ATOM 76 CD2 LEU A 6 -4.449 -3.399 -6.172 1.00 0.00 C ATOM 0 H LEU A 6 -8.290 -1.303 -5.920 1.00 0.00 H new ATOM 0 HA LEU A 6 -5.758 -1.251 -7.224 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -7.860 -3.291 -6.547 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.617 -3.725 -7.703 1.00 0.00 H new ATOM 0 HG LEU A 6 -6.026 -2.707 -4.911 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.563 -5.059 -4.338 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -7.268 -4.813 -4.786 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -6.142 -5.560 -5.944 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.794 -3.662 -5.342 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.307 -4.110 -6.986 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.207 -2.395 -6.521 1.00 0.00 H new ATOM 88 N GLN A 7 -8.410 -1.870 -9.112 1.00 0.00 N ATOM 89 CA GLN A 7 -8.900 -1.837 -10.485 1.00 0.00 C ATOM 90 C GLN A 7 -8.966 -0.404 -11.005 1.00 0.00 C ATOM 91 O GLN A 7 -9.306 -0.170 -12.164 1.00 0.00 O ATOM 92 CB GLN A 7 -10.282 -2.488 -10.573 1.00 0.00 C ATOM 93 CG GLN A 7 -10.395 -3.528 -11.675 1.00 0.00 C ATOM 94 CD GLN A 7 -10.973 -2.960 -12.957 1.00 0.00 C ATOM 95 OE1 GLN A 7 -10.238 -2.503 -13.833 1.00 0.00 O ATOM 96 NE2 GLN A 7 -12.295 -2.986 -13.073 1.00 0.00 N ATOM 0 H GLN A 7 -9.105 -2.158 -8.423 1.00 0.00 H new ATOM 0 HA GLN A 7 -8.202 -2.398 -11.106 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -10.515 -2.957 -9.617 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -11.030 -1.713 -10.739 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -9.408 -3.944 -11.879 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -11.023 -4.350 -11.331 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -12.865 -3.374 -12.322 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -12.741 -2.618 -13.913 1.00 0.00 H new ATOM 105 N ALA A 8 -8.638 0.550 -10.140 1.00 0.00 N ATOM 106 CA ALA A 8 -8.658 1.958 -10.512 1.00 0.00 C ATOM 107 C ALA A 8 -7.252 2.467 -10.811 1.00 0.00 C ATOM 108 O ALA A 8 -7.023 3.674 -10.890 1.00 0.00 O ATOM 109 CB ALA A 8 -9.298 2.787 -9.408 1.00 0.00 C ATOM 0 H ALA A 8 -8.355 0.372 -9.176 1.00 0.00 H new ATOM 0 HA ALA A 8 -9.254 2.060 -11.419 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -9.306 3.837 -9.700 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -10.321 2.448 -9.245 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -8.726 2.671 -8.487 1.00 0.00 H new ATOM 115 N MET A 9 -6.315 1.540 -10.977 1.00 0.00 N ATOM 116 CA MET A 9 -4.932 1.896 -11.269 1.00 0.00 C ATOM 117 C MET A 9 -4.205 0.741 -11.952 1.00 0.00 C ATOM 118 O MET A 9 -3.004 0.549 -11.757 1.00 0.00 O ATOM 119 CB MET A 9 -4.200 2.284 -9.982 1.00 0.00 C ATOM 120 CG MET A 9 -4.035 1.131 -9.006 1.00 0.00 C ATOM 121 SD MET A 9 -2.374 1.042 -8.311 1.00 0.00 S ATOM 122 CE MET A 9 -1.563 -0.015 -9.507 1.00 0.00 C ATOM 0 H MET A 9 -6.488 0.537 -10.914 1.00 0.00 H new ATOM 0 HA MET A 9 -4.939 2.750 -11.947 1.00 0.00 H new ATOM 0 HB2 MET A 9 -3.216 2.677 -10.238 1.00 0.00 H new ATOM 0 HB3 MET A 9 -4.747 3.089 -9.491 1.00 0.00 H new ATOM 0 HG2 MET A 9 -4.758 1.238 -8.197 1.00 0.00 H new ATOM 0 HG3 MET A 9 -4.263 0.194 -9.515 1.00 0.00 H new ATOM 0 HE1 MET A 9 -0.721 -0.520 -9.034 1.00 0.00 H new ATOM 0 HE2 MET A 9 -2.271 -0.757 -9.876 1.00 0.00 H new ATOM 0 HE3 MET A 9 -1.203 0.588 -10.340 1.00 0.00 H new ATOM 132 N ASP A 10 -4.940 -0.024 -12.751 1.00 0.00 N ATOM 133 CA ASP A 10 -4.365 -1.159 -13.463 1.00 0.00 C ATOM 134 C ASP A 10 -4.126 -2.331 -12.515 1.00 0.00 C ATOM 135 O ASP A 10 -3.732 -3.416 -12.941 1.00 0.00 O ATOM 136 CB ASP A 10 -3.053 -0.755 -14.135 1.00 0.00 C ATOM 137 CG ASP A 10 -2.956 -1.256 -15.564 1.00 0.00 C ATOM 138 OD1 ASP A 10 -1.876 -1.754 -15.946 1.00 0.00 O ATOM 139 OD2 ASP A 10 -3.960 -1.150 -16.298 1.00 0.00 O ATOM 0 H ASP A 10 -5.935 0.121 -12.922 1.00 0.00 H new ATOM 0 HA ASP A 10 -5.074 -1.473 -14.229 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.963 0.331 -14.127 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.216 -1.148 -13.558 1.00 0.00 H new ATOM 144 N ASN A 11 -4.366 -2.102 -11.228 1.00 0.00 N ATOM 145 CA ASN A 11 -4.175 -3.138 -10.219 1.00 0.00 C ATOM 146 C ASN A 11 -2.987 -4.028 -10.572 1.00 0.00 C ATOM 147 O ASN A 11 -2.985 -5.224 -10.279 1.00 0.00 O ATOM 148 CB ASN A 11 -5.441 -3.987 -10.084 1.00 0.00 C ATOM 149 CG ASN A 11 -5.548 -5.042 -11.168 1.00 0.00 C ATOM 150 OD1 ASN A 11 -6.002 -4.763 -12.277 1.00 0.00 O ATOM 151 ND2 ASN A 11 -5.129 -6.262 -10.850 1.00 0.00 N ATOM 0 H ASN A 11 -4.693 -1.209 -10.859 1.00 0.00 H new ATOM 0 HA ASN A 11 -3.970 -2.650 -9.266 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -5.448 -4.471 -9.108 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -6.316 -3.338 -10.124 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -5.177 -7.013 -11.538 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -4.760 -6.447 -9.917 1.00 0.00 H new ATOM 158 N VAL A 12 -1.978 -3.437 -11.203 1.00 0.00 N ATOM 159 CA VAL A 12 -0.783 -4.175 -11.595 1.00 0.00 C ATOM 160 C VAL A 12 0.462 -3.595 -10.935 1.00 0.00 C ATOM 161 O VAL A 12 0.712 -2.391 -11.006 1.00 0.00 O ATOM 162 CB VAL A 12 -0.593 -4.165 -13.123 1.00 0.00 C ATOM 163 CG1 VAL A 12 0.864 -4.414 -13.482 1.00 0.00 C ATOM 164 CG2 VAL A 12 -1.497 -5.199 -13.778 1.00 0.00 C ATOM 0 H VAL A 12 -1.964 -2.448 -11.454 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.922 -5.203 -11.261 1.00 0.00 H new ATOM 0 HB VAL A 12 -0.871 -3.181 -13.500 1.00 0.00 H new ATOM 0 HG11 VAL A 12 0.979 -4.403 -14.566 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.485 -3.633 -13.044 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.174 -5.384 -13.094 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.350 -5.179 -14.858 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -1.252 -6.190 -13.397 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.538 -4.970 -13.549 1.00 0.00 H new ATOM 174 N CYS A 13 1.242 -4.459 -10.293 1.00 0.00 N ATOM 175 CA CYS A 13 2.463 -4.032 -9.619 1.00 0.00 C ATOM 176 C CYS A 13 3.473 -3.481 -10.622 1.00 0.00 C ATOM 177 O CYS A 13 3.997 -4.217 -11.459 1.00 0.00 O ATOM 178 CB CYS A 13 3.080 -5.202 -8.849 1.00 0.00 C ATOM 179 SG CYS A 13 4.679 -4.816 -8.066 1.00 0.00 S ATOM 0 H CYS A 13 1.050 -5.459 -10.225 1.00 0.00 H new ATOM 0 HA CYS A 13 2.204 -3.239 -8.917 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.380 -5.526 -8.079 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.215 -6.041 -9.531 1.00 0.00 H new ATOM 184 N ILE A 14 3.740 -2.183 -10.530 1.00 0.00 N ATOM 185 CA ILE A 14 4.689 -1.534 -11.427 1.00 0.00 C ATOM 186 C ILE A 14 6.099 -2.076 -11.223 1.00 0.00 C ATOM 187 O ILE A 14 6.797 -2.396 -12.186 1.00 0.00 O ATOM 188 CB ILE A 14 4.703 -0.008 -11.223 1.00 0.00 C ATOM 189 CG1 ILE A 14 5.197 0.695 -12.489 1.00 0.00 C ATOM 190 CG2 ILE A 14 5.577 0.358 -10.032 1.00 0.00 C ATOM 191 CD1 ILE A 14 6.533 0.184 -12.981 1.00 0.00 C ATOM 0 H ILE A 14 3.313 -1.560 -9.844 1.00 0.00 H new ATOM 0 HA ILE A 14 4.362 -1.754 -12.443 1.00 0.00 H new ATOM 0 HB ILE A 14 3.685 0.326 -11.020 1.00 0.00 H new ATOM 0 HG12 ILE A 14 4.456 0.568 -13.278 1.00 0.00 H new ATOM 0 HG13 ILE A 14 5.276 1.765 -12.294 1.00 0.00 H new ATOM 0 HG21 ILE A 14 5.577 1.440 -9.900 1.00 0.00 H new ATOM 0 HG22 ILE A 14 5.185 -0.117 -9.133 1.00 0.00 H new ATOM 0 HG23 ILE A 14 6.596 0.014 -10.209 1.00 0.00 H new ATOM 0 HD11 ILE A 14 6.821 0.727 -13.881 1.00 0.00 H new ATOM 0 HD12 ILE A 14 7.287 0.335 -12.209 1.00 0.00 H new ATOM 0 HD13 ILE A 14 6.455 -0.879 -13.208 1.00 0.00 H new ATOM 203 N ILE A 15 6.511 -2.178 -9.964 1.00 0.00 N ATOM 204 CA ILE A 15 7.838 -2.686 -9.633 1.00 0.00 C ATOM 205 C ILE A 15 8.276 -3.761 -10.622 1.00 0.00 C ATOM 206 O ILE A 15 9.361 -3.683 -11.199 1.00 0.00 O ATOM 207 CB ILE A 15 7.878 -3.265 -8.208 1.00 0.00 C ATOM 208 CG1 ILE A 15 7.505 -2.191 -7.185 1.00 0.00 C ATOM 209 CG2 ILE A 15 9.258 -3.833 -7.907 1.00 0.00 C ATOM 210 CD1 ILE A 15 6.782 -2.735 -5.973 1.00 0.00 C ATOM 0 H ILE A 15 5.946 -1.916 -9.156 1.00 0.00 H new ATOM 0 HA ILE A 15 8.525 -1.842 -9.691 1.00 0.00 H new ATOM 0 HB ILE A 15 7.149 -4.073 -8.140 1.00 0.00 H new ATOM 0 HG12 ILE A 15 8.412 -1.681 -6.859 1.00 0.00 H new ATOM 0 HG13 ILE A 15 6.876 -1.444 -7.668 1.00 0.00 H new ATOM 0 HG21 ILE A 15 9.272 -4.239 -6.896 1.00 0.00 H new ATOM 0 HG22 ILE A 15 9.489 -4.625 -8.619 1.00 0.00 H new ATOM 0 HG23 ILE A 15 10.003 -3.042 -7.990 1.00 0.00 H new ATOM 0 HD11 ILE A 15 6.549 -1.917 -5.291 1.00 0.00 H new ATOM 0 HD12 ILE A 15 5.858 -3.219 -6.288 1.00 0.00 H new ATOM 0 HD13 ILE A 15 7.418 -3.461 -5.466 1.00 0.00 H new ATOM 222 N CYS A 16 7.426 -4.764 -10.812 1.00 0.00 N ATOM 223 CA CYS A 16 7.726 -5.856 -11.731 1.00 0.00 C ATOM 224 C CYS A 16 6.752 -5.859 -12.907 1.00 0.00 C ATOM 225 O CYS A 16 6.832 -6.713 -13.790 1.00 0.00 O ATOM 226 CB CYS A 16 7.661 -7.198 -10.999 1.00 0.00 C ATOM 227 SG CYS A 16 6.020 -7.596 -10.317 1.00 0.00 S ATOM 0 H CYS A 16 6.524 -4.844 -10.342 1.00 0.00 H new ATOM 0 HA CYS A 16 8.735 -5.708 -12.116 1.00 0.00 H new ATOM 0 HB2 CYS A 16 7.958 -7.989 -11.687 1.00 0.00 H new ATOM 0 HB3 CYS A 16 8.388 -7.192 -10.187 1.00 0.00 H new ATOM 232 N ARG A 17 5.835 -4.896 -12.911 1.00 0.00 N ATOM 233 CA ARG A 17 4.847 -4.789 -13.977 1.00 0.00 C ATOM 234 C ARG A 17 4.205 -6.143 -14.263 1.00 0.00 C ATOM 235 O ARG A 17 4.277 -6.651 -15.381 1.00 0.00 O ATOM 236 CB ARG A 17 5.496 -4.241 -15.250 1.00 0.00 C ATOM 237 CG ARG A 17 5.817 -2.757 -15.179 1.00 0.00 C ATOM 238 CD ARG A 17 5.580 -2.072 -16.516 1.00 0.00 C ATOM 239 NE ARG A 17 6.654 -1.142 -16.854 1.00 0.00 N ATOM 240 CZ ARG A 17 7.899 -1.523 -17.119 1.00 0.00 C ATOM 241 NH1 ARG A 17 8.223 -2.808 -17.089 1.00 0.00 N ATOM 242 NH2 ARG A 17 8.822 -0.617 -17.418 1.00 0.00 N ATOM 0 H ARG A 17 5.756 -4.180 -12.189 1.00 0.00 H new ATOM 0 HA ARG A 17 4.069 -4.100 -13.648 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.415 -4.794 -15.446 1.00 0.00 H new ATOM 0 HB3 ARG A 17 4.830 -4.420 -16.094 1.00 0.00 H new ATOM 0 HG2 ARG A 17 5.200 -2.286 -14.413 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.856 -2.622 -14.879 1.00 0.00 H new ATOM 0 HD2 ARG A 17 5.494 -2.826 -17.299 1.00 0.00 H new ATOM 0 HD3 ARG A 17 4.632 -1.535 -16.485 1.00 0.00 H new ATOM 0 HE ARG A 17 6.437 -0.146 -16.889 1.00 0.00 H new ATOM 0 HH11 ARG A 17 7.516 -3.507 -16.862 1.00 0.00 H new ATOM 0 HH12 ARG A 17 9.180 -3.098 -17.293 1.00 0.00 H new ATOM 0 HH21 ARG A 17 8.576 0.372 -17.444 1.00 0.00 H new ATOM 0 HH22 ARG A 17 9.778 -0.910 -17.621 1.00 0.00 H new ATOM 256 N GLU A 18 3.577 -6.722 -13.243 1.00 0.00 N ATOM 257 CA GLU A 18 2.924 -8.017 -13.386 1.00 0.00 C ATOM 258 C GLU A 18 1.414 -7.887 -13.212 1.00 0.00 C ATOM 259 O GLU A 18 0.694 -7.579 -14.162 1.00 0.00 O ATOM 260 CB GLU A 18 3.482 -9.009 -12.364 1.00 0.00 C ATOM 261 CG GLU A 18 4.851 -9.556 -12.730 1.00 0.00 C ATOM 262 CD GLU A 18 4.805 -10.499 -13.916 1.00 0.00 C ATOM 263 OE1 GLU A 18 4.048 -11.490 -13.856 1.00 0.00 O ATOM 264 OE2 GLU A 18 5.525 -10.247 -14.904 1.00 0.00 O ATOM 0 H GLU A 18 3.507 -6.315 -12.311 1.00 0.00 H new ATOM 0 HA GLU A 18 3.126 -8.388 -14.391 1.00 0.00 H new ATOM 0 HB2 GLU A 18 3.544 -8.520 -11.392 1.00 0.00 H new ATOM 0 HB3 GLU A 18 2.784 -9.840 -12.259 1.00 0.00 H new ATOM 0 HG2 GLU A 18 5.521 -8.726 -12.956 1.00 0.00 H new ATOM 0 HG3 GLU A 18 5.271 -10.079 -11.871 1.00 0.00 H new ATOM 271 N GLU A 19 0.941 -8.125 -11.994 1.00 0.00 N ATOM 272 CA GLU A 19 -0.484 -8.036 -11.697 1.00 0.00 C ATOM 273 C GLU A 19 -0.739 -8.200 -10.201 1.00 0.00 C ATOM 274 O GLU A 19 -0.003 -8.901 -9.507 1.00 0.00 O ATOM 275 CB GLU A 19 -1.258 -9.101 -12.476 1.00 0.00 C ATOM 276 CG GLU A 19 -2.364 -8.533 -13.350 1.00 0.00 C ATOM 277 CD GLU A 19 -2.296 -9.037 -14.778 1.00 0.00 C ATOM 278 OE1 GLU A 19 -1.646 -10.079 -15.009 1.00 0.00 O ATOM 279 OE2 GLU A 19 -2.892 -8.392 -15.666 1.00 0.00 O ATOM 0 H GLU A 19 1.523 -8.381 -11.196 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.831 -7.049 -12.002 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.562 -9.659 -13.102 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -1.692 -9.811 -11.772 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -3.331 -8.796 -12.922 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.300 -7.445 -13.349 1.00 0.00 H new ATOM 286 N MET A 20 -1.787 -7.546 -9.710 1.00 0.00 N ATOM 287 CA MET A 20 -2.140 -7.618 -8.297 1.00 0.00 C ATOM 288 C MET A 20 -3.610 -7.983 -8.123 1.00 0.00 C ATOM 289 O MET A 20 -4.496 -7.153 -8.333 1.00 0.00 O ATOM 290 CB MET A 20 -1.848 -6.285 -7.607 1.00 0.00 C ATOM 291 CG MET A 20 -0.396 -6.123 -7.186 1.00 0.00 C ATOM 292 SD MET A 20 0.016 -4.423 -6.752 1.00 0.00 S ATOM 293 CE MET A 20 -0.639 -3.542 -8.167 1.00 0.00 C ATOM 0 H MET A 20 -2.406 -6.960 -10.270 1.00 0.00 H new ATOM 0 HA MET A 20 -1.533 -8.397 -7.836 1.00 0.00 H new ATOM 0 HB2 MET A 20 -2.115 -5.471 -8.280 1.00 0.00 H new ATOM 0 HB3 MET A 20 -2.485 -6.194 -6.727 1.00 0.00 H new ATOM 0 HG2 MET A 20 -0.195 -6.771 -6.333 1.00 0.00 H new ATOM 0 HG3 MET A 20 0.252 -6.454 -7.997 1.00 0.00 H new ATOM 0 HE1 MET A 20 0.030 -2.722 -8.427 1.00 0.00 H new ATOM 0 HE2 MET A 20 -0.723 -4.224 -9.013 1.00 0.00 H new ATOM 0 HE3 MET A 20 -1.624 -3.143 -7.923 1.00 0.00 H new ATOM 303 N VAL A 21 -3.865 -9.230 -7.737 1.00 0.00 N ATOM 304 CA VAL A 21 -5.229 -9.704 -7.534 1.00 0.00 C ATOM 305 C VAL A 21 -5.675 -9.492 -6.092 1.00 0.00 C ATOM 306 O VAL A 21 -6.871 -9.427 -5.802 1.00 0.00 O ATOM 307 CB VAL A 21 -5.363 -11.196 -7.887 1.00 0.00 C ATOM 308 CG1 VAL A 21 -5.605 -11.373 -9.378 1.00 0.00 C ATOM 309 CG2 VAL A 21 -4.124 -11.961 -7.446 1.00 0.00 C ATOM 0 H VAL A 21 -3.145 -9.930 -7.559 1.00 0.00 H new ATOM 0 HA VAL A 21 -5.868 -9.123 -8.198 1.00 0.00 H new ATOM 0 HB VAL A 21 -6.222 -11.602 -7.353 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -5.697 -12.434 -9.608 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -6.524 -10.859 -9.661 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.768 -10.952 -9.935 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.236 -13.014 -7.703 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.247 -11.555 -7.951 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.000 -11.862 -6.368 1.00 0.00 H new ATOM 319 N THR A 22 -4.706 -9.385 -5.188 1.00 0.00 N ATOM 320 CA THR A 22 -4.997 -9.182 -3.775 1.00 0.00 C ATOM 321 C THR A 22 -3.723 -9.222 -2.939 1.00 0.00 C ATOM 322 O THR A 22 -3.648 -8.611 -1.874 1.00 0.00 O ATOM 323 CB THR A 22 -5.978 -10.244 -3.245 1.00 0.00 C ATOM 324 OG1 THR A 22 -6.109 -10.125 -1.823 1.00 0.00 O ATOM 325 CG2 THR A 22 -5.503 -11.646 -3.600 1.00 0.00 C ATOM 0 H THR A 22 -3.712 -9.436 -5.410 1.00 0.00 H new ATOM 0 HA THR A 22 -5.456 -8.197 -3.686 1.00 0.00 H new ATOM 0 HB THR A 22 -6.948 -10.076 -3.714 1.00 0.00 H new ATOM 0 HG1 THR A 22 -6.736 -10.803 -1.494 1.00 0.00 H new ATOM 0 HG21 THR A 22 -6.212 -12.379 -3.215 1.00 0.00 H new ATOM 0 HG22 THR A 22 -5.433 -11.743 -4.683 1.00 0.00 H new ATOM 0 HG23 THR A 22 -4.523 -11.821 -3.156 1.00 0.00 H new ATOM 333 N GLY A 23 -2.721 -9.944 -3.431 1.00 0.00 N ATOM 334 CA GLY A 23 -1.462 -10.049 -2.716 1.00 0.00 C ATOM 335 C GLY A 23 -0.623 -8.792 -2.831 1.00 0.00 C ATOM 336 O GLY A 23 0.556 -8.855 -3.180 1.00 0.00 O ATOM 0 H GLY A 23 -2.758 -10.458 -4.311 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.661 -10.254 -1.664 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -0.897 -10.896 -3.104 1.00 0.00 H new ATOM 340 N ALA A 24 -1.231 -7.647 -2.540 1.00 0.00 N ATOM 341 CA ALA A 24 -0.532 -6.371 -2.613 1.00 0.00 C ATOM 342 C ALA A 24 -1.139 -5.356 -1.650 1.00 0.00 C ATOM 343 O ALA A 24 -2.288 -5.494 -1.229 1.00 0.00 O ATOM 344 CB ALA A 24 -0.561 -5.834 -4.037 1.00 0.00 C ATOM 0 H ALA A 24 -2.207 -7.577 -2.251 1.00 0.00 H new ATOM 0 HA ALA A 24 0.505 -6.536 -2.319 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -0.035 -4.880 -4.077 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.074 -6.545 -4.704 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -1.595 -5.692 -4.351 1.00 0.00 H new ATOM 350 N LYS A 25 -0.362 -4.335 -1.306 1.00 0.00 N ATOM 351 CA LYS A 25 -0.822 -3.296 -0.393 1.00 0.00 C ATOM 352 C LYS A 25 -1.044 -1.981 -1.133 1.00 0.00 C ATOM 353 O LYS A 25 -0.888 -1.910 -2.352 1.00 0.00 O ATOM 354 CB LYS A 25 0.191 -3.093 0.736 1.00 0.00 C ATOM 355 CG LYS A 25 0.757 -4.392 1.285 1.00 0.00 C ATOM 356 CD LYS A 25 -0.345 -5.313 1.783 1.00 0.00 C ATOM 357 CE LYS A 25 -0.191 -5.616 3.266 1.00 0.00 C ATOM 358 NZ LYS A 25 -0.713 -4.511 4.115 1.00 0.00 N ATOM 0 H LYS A 25 0.591 -4.205 -1.646 1.00 0.00 H new ATOM 0 HA LYS A 25 -1.772 -3.618 0.034 1.00 0.00 H new ATOM 0 HB2 LYS A 25 1.011 -2.475 0.371 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -0.286 -2.543 1.547 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.331 -4.897 0.508 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.447 -4.174 2.100 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.316 -4.851 1.604 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -0.326 -6.244 1.217 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.720 -6.538 3.505 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.861 -5.784 3.495 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -0.590 -4.756 5.118 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.191 -3.636 3.906 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.724 -4.368 3.915 1.00 0.00 H new ATOM 372 N ARG A 26 -1.406 -0.941 -0.388 1.00 0.00 N ATOM 373 CA ARG A 26 -1.649 0.372 -0.974 1.00 0.00 C ATOM 374 C ARG A 26 -0.771 1.432 -0.315 1.00 0.00 C ATOM 375 O ARG A 26 -0.619 1.455 0.907 1.00 0.00 O ATOM 376 CB ARG A 26 -3.123 0.753 -0.831 1.00 0.00 C ATOM 377 CG ARG A 26 -3.454 2.125 -1.397 1.00 0.00 C ATOM 378 CD ARG A 26 -4.954 2.374 -1.410 1.00 0.00 C ATOM 379 NE ARG A 26 -5.518 2.388 -0.063 1.00 0.00 N ATOM 380 CZ ARG A 26 -6.702 2.914 0.232 1.00 0.00 C ATOM 381 NH1 ARG A 26 -7.442 3.465 -0.720 1.00 0.00 N ATOM 382 NH2 ARG A 26 -7.147 2.888 1.482 1.00 0.00 N ATOM 0 H ARG A 26 -1.537 -0.982 0.623 1.00 0.00 H new ATOM 0 HA ARG A 26 -1.396 0.322 -2.033 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -3.734 0.004 -1.335 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -3.395 0.729 0.224 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -2.961 2.894 -0.802 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -3.062 2.206 -2.411 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -5.159 3.326 -1.899 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -5.445 1.600 -2.001 1.00 0.00 H new ATOM 0 HE ARG A 26 -4.974 1.971 0.692 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -7.103 3.486 -1.682 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -8.351 3.868 -0.491 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -6.580 2.464 2.216 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -8.056 3.292 1.708 1.00 0.00 H new ATOM 396 N LEU A 27 -0.195 2.307 -1.132 1.00 0.00 N ATOM 397 CA LEU A 27 0.669 3.369 -0.629 1.00 0.00 C ATOM 398 C LEU A 27 -0.135 4.633 -0.338 1.00 0.00 C ATOM 399 O LEU A 27 -1.186 4.879 -0.932 1.00 0.00 O ATOM 400 CB LEU A 27 1.775 3.677 -1.640 1.00 0.00 C ATOM 401 CG LEU A 27 2.810 2.573 -1.857 1.00 0.00 C ATOM 402 CD1 LEU A 27 3.853 3.013 -2.873 1.00 0.00 C ATOM 403 CD2 LEU A 27 3.473 2.197 -0.540 1.00 0.00 C ATOM 0 H LEU A 27 -0.311 2.302 -2.145 1.00 0.00 H new ATOM 0 HA LEU A 27 1.121 3.025 0.301 1.00 0.00 H new ATOM 0 HB2 LEU A 27 1.310 3.906 -2.599 1.00 0.00 H new ATOM 0 HB3 LEU A 27 2.296 4.578 -1.316 1.00 0.00 H new ATOM 0 HG LEU A 27 2.299 1.693 -2.248 1.00 0.00 H new ATOM 0 HD11 LEU A 27 4.582 2.215 -3.015 1.00 0.00 H new ATOM 0 HD12 LEU A 27 3.366 3.233 -3.823 1.00 0.00 H new ATOM 0 HD13 LEU A 27 4.360 3.907 -2.510 1.00 0.00 H new ATOM 0 HD21 LEU A 27 4.207 1.410 -0.714 1.00 0.00 H new ATOM 0 HD22 LEU A 27 3.971 3.071 -0.121 1.00 0.00 H new ATOM 0 HD23 LEU A 27 2.717 1.840 0.159 1.00 0.00 H new ATOM 415 N PRO A 28 0.368 5.454 0.595 1.00 0.00 N ATOM 416 CA PRO A 28 -0.285 6.707 0.983 1.00 0.00 C ATOM 417 C PRO A 28 -0.222 7.760 -0.118 1.00 0.00 C ATOM 418 O PRO A 28 -0.675 8.891 0.063 1.00 0.00 O ATOM 419 CB PRO A 28 0.516 7.162 2.205 1.00 0.00 C ATOM 420 CG PRO A 28 1.857 6.537 2.032 1.00 0.00 C ATOM 421 CD PRO A 28 1.616 5.223 1.342 1.00 0.00 C ATOM 0 HA PRO A 28 -1.348 6.567 1.181 1.00 0.00 H new ATOM 0 HB2 PRO A 28 0.588 8.249 2.249 1.00 0.00 H new ATOM 0 HB3 PRO A 28 0.044 6.836 3.132 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.511 7.175 1.438 1.00 0.00 H new ATOM 0 HG3 PRO A 28 2.345 6.388 2.995 1.00 0.00 H new ATOM 0 HD2 PRO A 28 2.439 4.961 0.678 1.00 0.00 H new ATOM 0 HD3 PRO A 28 1.511 4.407 2.057 1.00 0.00 H new ATOM 429 N CYS A 29 0.342 7.381 -1.260 1.00 0.00 N ATOM 430 CA CYS A 29 0.465 8.292 -2.391 1.00 0.00 C ATOM 431 C CYS A 29 -0.382 7.817 -3.568 1.00 0.00 C ATOM 432 O CYS A 29 -0.165 8.225 -4.708 1.00 0.00 O ATOM 433 CB CYS A 29 1.929 8.413 -2.819 1.00 0.00 C ATOM 434 SG CYS A 29 2.809 6.821 -2.916 1.00 0.00 S ATOM 0 H CYS A 29 0.721 6.449 -1.426 1.00 0.00 H new ATOM 0 HA CYS A 29 0.103 9.271 -2.077 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.973 8.900 -3.793 1.00 0.00 H new ATOM 0 HB3 CYS A 29 2.450 9.062 -2.115 1.00 0.00 H new ATOM 439 N ASN A 30 -1.350 6.951 -3.282 1.00 0.00 N ATOM 440 CA ASN A 30 -2.230 6.419 -4.315 1.00 0.00 C ATOM 441 C ASN A 30 -1.459 5.517 -5.276 1.00 0.00 C ATOM 442 O ASN A 30 -1.565 5.655 -6.495 1.00 0.00 O ATOM 443 CB ASN A 30 -2.890 7.561 -5.090 1.00 0.00 C ATOM 444 CG ASN A 30 -3.112 8.790 -4.230 1.00 0.00 C ATOM 445 OD1 ASN A 30 -3.140 9.914 -4.731 1.00 0.00 O ATOM 446 ND2 ASN A 30 -3.269 8.581 -2.928 1.00 0.00 N ATOM 0 H ASN A 30 -1.544 6.603 -2.343 1.00 0.00 H new ATOM 0 HA ASN A 30 -3.003 5.825 -3.827 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -2.266 7.826 -5.943 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -3.846 7.222 -5.488 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -3.420 9.370 -2.299 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -3.238 7.632 -2.557 1.00 0.00 H new ATOM 453 N HIS A 31 -0.683 4.593 -4.717 1.00 0.00 N ATOM 454 CA HIS A 31 0.105 3.667 -5.523 1.00 0.00 C ATOM 455 C HIS A 31 0.179 2.296 -4.859 1.00 0.00 C ATOM 456 O HIS A 31 0.835 2.128 -3.831 1.00 0.00 O ATOM 457 CB HIS A 31 1.515 4.219 -5.739 1.00 0.00 C ATOM 458 CG HIS A 31 1.550 5.461 -6.575 1.00 0.00 C ATOM 459 ND1 HIS A 31 2.161 6.628 -6.165 1.00 0.00 N ATOM 460 CD2 HIS A 31 1.046 5.715 -7.806 1.00 0.00 C ATOM 461 CE1 HIS A 31 2.031 7.545 -7.108 1.00 0.00 C ATOM 462 NE2 HIS A 31 1.358 7.016 -8.114 1.00 0.00 N ATOM 0 H HIS A 31 -0.583 4.466 -3.710 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.386 3.557 -6.490 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.966 4.431 -4.769 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.127 3.453 -6.215 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.500 5.023 -8.430 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.411 8.555 -7.064 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.110 7.496 -8.979 1.00 0.00 H new ATOM 470 N ILE A 32 -0.498 1.319 -5.453 1.00 0.00 N ATOM 471 CA ILE A 32 -0.509 -0.037 -4.919 1.00 0.00 C ATOM 472 C ILE A 32 0.561 -0.897 -5.582 1.00 0.00 C ATOM 473 O ILE A 32 0.757 -0.838 -6.796 1.00 0.00 O ATOM 474 CB ILE A 32 -1.882 -0.707 -5.111 1.00 0.00 C ATOM 475 CG1 ILE A 32 -2.882 -0.178 -4.081 1.00 0.00 C ATOM 476 CG2 ILE A 32 -1.754 -2.219 -5.003 1.00 0.00 C ATOM 477 CD1 ILE A 32 -4.250 0.107 -4.659 1.00 0.00 C ATOM 0 H ILE A 32 -1.046 1.441 -6.304 1.00 0.00 H new ATOM 0 HA ILE A 32 -0.299 0.042 -3.852 1.00 0.00 H new ATOM 0 HB ILE A 32 -2.251 -0.463 -6.107 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -2.981 -0.906 -3.276 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -2.486 0.736 -3.638 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -2.733 -2.678 -5.141 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -1.072 -2.582 -5.771 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -1.366 -2.482 -4.019 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -4.907 0.479 -3.873 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -4.164 0.857 -5.445 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -4.667 -0.810 -5.077 1.00 0.00 H new ATOM 489 N PHE A 33 1.252 -1.697 -4.777 1.00 0.00 N ATOM 490 CA PHE A 33 2.303 -2.572 -5.286 1.00 0.00 C ATOM 491 C PHE A 33 2.414 -3.837 -4.440 1.00 0.00 C ATOM 492 O PHE A 33 1.884 -3.906 -3.332 1.00 0.00 O ATOM 493 CB PHE A 33 3.644 -1.837 -5.301 1.00 0.00 C ATOM 494 CG PHE A 33 3.607 -0.535 -6.050 1.00 0.00 C ATOM 495 CD1 PHE A 33 3.319 -0.509 -7.405 1.00 0.00 C ATOM 496 CD2 PHE A 33 3.859 0.663 -5.400 1.00 0.00 C ATOM 497 CE1 PHE A 33 3.283 0.686 -8.098 1.00 0.00 C ATOM 498 CE2 PHE A 33 3.824 1.861 -6.087 1.00 0.00 C ATOM 499 CZ PHE A 33 3.536 1.873 -7.438 1.00 0.00 C ATOM 0 H PHE A 33 1.104 -1.758 -3.770 1.00 0.00 H new ATOM 0 HA PHE A 33 2.041 -2.858 -6.305 1.00 0.00 H new ATOM 0 HB2 PHE A 33 3.957 -1.647 -4.274 1.00 0.00 H new ATOM 0 HB3 PHE A 33 4.398 -2.483 -5.749 1.00 0.00 H new ATOM 0 HD1 PHE A 33 3.120 -1.434 -7.926 1.00 0.00 H new ATOM 0 HD2 PHE A 33 4.085 0.660 -4.344 1.00 0.00 H new ATOM 0 HE1 PHE A 33 3.057 0.692 -9.154 1.00 0.00 H new ATOM 0 HE2 PHE A 33 4.022 2.787 -5.568 1.00 0.00 H new ATOM 0 HZ PHE A 33 3.509 2.808 -7.977 1.00 0.00 H new ATOM 509 N HIS A 34 3.106 -4.839 -4.974 1.00 0.00 N ATOM 510 CA HIS A 34 3.287 -6.104 -4.270 1.00 0.00 C ATOM 511 C HIS A 34 3.950 -5.880 -2.915 1.00 0.00 C ATOM 512 O HIS A 34 4.870 -5.072 -2.786 1.00 0.00 O ATOM 513 CB HIS A 34 4.128 -7.064 -5.111 1.00 0.00 C ATOM 514 CG HIS A 34 3.379 -7.667 -6.260 1.00 0.00 C ATOM 515 ND1 HIS A 34 3.978 -8.003 -7.456 1.00 0.00 N ATOM 516 CD2 HIS A 34 2.073 -7.996 -6.390 1.00 0.00 C ATOM 517 CE1 HIS A 34 3.073 -8.511 -8.272 1.00 0.00 C ATOM 518 NE2 HIS A 34 1.908 -8.519 -7.649 1.00 0.00 N ATOM 0 H HIS A 34 3.550 -4.799 -5.891 1.00 0.00 H new ATOM 0 HA HIS A 34 2.304 -6.545 -4.105 1.00 0.00 H new ATOM 0 HB2 HIS A 34 4.998 -6.531 -5.495 1.00 0.00 H new ATOM 0 HB3 HIS A 34 4.501 -7.864 -4.471 1.00 0.00 H new ATOM 0 HD2 HIS A 34 1.303 -7.871 -5.643 1.00 0.00 H new ATOM 0 HE1 HIS A 34 3.254 -8.861 -9.278 1.00 0.00 H new ATOM 0 HE2 HIS A 34 1.029 -8.858 -8.040 1.00 0.00 H new ATOM 526 N THR A 35 3.478 -6.603 -1.904 1.00 0.00 N ATOM 527 CA THR A 35 4.024 -6.483 -0.557 1.00 0.00 C ATOM 528 C THR A 35 5.465 -6.978 -0.502 1.00 0.00 C ATOM 529 O THR A 35 6.224 -6.608 0.392 1.00 0.00 O ATOM 530 CB THR A 35 3.182 -7.272 0.463 1.00 0.00 C ATOM 531 OG1 THR A 35 1.788 -7.097 0.187 1.00 0.00 O ATOM 532 CG2 THR A 35 3.484 -6.815 1.882 1.00 0.00 C ATOM 0 H THR A 35 2.719 -7.278 -1.992 1.00 0.00 H new ATOM 0 HA THR A 35 3.996 -5.425 -0.298 1.00 0.00 H new ATOM 0 HB THR A 35 3.440 -8.327 0.375 1.00 0.00 H new ATOM 0 HG1 THR A 35 1.266 -7.723 0.731 1.00 0.00 H new ATOM 0 HG21 THR A 35 2.878 -7.386 2.585 1.00 0.00 H new ATOM 0 HG22 THR A 35 4.540 -6.976 2.099 1.00 0.00 H new ATOM 0 HG23 THR A 35 3.251 -5.755 1.980 1.00 0.00 H new ATOM 540 N SER A 36 5.834 -7.817 -1.465 1.00 0.00 N ATOM 541 CA SER A 36 7.183 -8.367 -1.523 1.00 0.00 C ATOM 542 C SER A 36 8.099 -7.469 -2.350 1.00 0.00 C ATOM 543 O SER A 36 9.289 -7.343 -2.062 1.00 0.00 O ATOM 544 CB SER A 36 7.158 -9.776 -2.118 1.00 0.00 C ATOM 545 OG SER A 36 5.873 -10.360 -1.993 1.00 0.00 O ATOM 0 H SER A 36 5.218 -8.130 -2.215 1.00 0.00 H new ATOM 0 HA SER A 36 7.573 -8.418 -0.506 1.00 0.00 H new ATOM 0 HB2 SER A 36 7.441 -9.735 -3.170 1.00 0.00 H new ATOM 0 HB3 SER A 36 7.895 -10.400 -1.613 1.00 0.00 H new ATOM 0 HG SER A 36 5.883 -11.259 -2.382 1.00 0.00 H new ATOM 551 N CYS A 37 7.536 -6.849 -3.381 1.00 0.00 N ATOM 552 CA CYS A 37 8.299 -5.964 -4.252 1.00 0.00 C ATOM 553 C CYS A 37 8.610 -4.645 -3.550 1.00 0.00 C ATOM 554 O CYS A 37 9.677 -4.062 -3.744 1.00 0.00 O ATOM 555 CB CYS A 37 7.527 -5.696 -5.546 1.00 0.00 C ATOM 556 SG CYS A 37 7.295 -7.170 -6.591 1.00 0.00 S ATOM 0 H CYS A 37 6.552 -6.943 -3.634 1.00 0.00 H new ATOM 0 HA CYS A 37 9.240 -6.457 -4.494 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.550 -5.284 -5.295 1.00 0.00 H new ATOM 0 HB3 CYS A 37 8.055 -4.935 -6.121 1.00 0.00 H new ATOM 561 N LEU A 38 7.671 -4.182 -2.733 1.00 0.00 N ATOM 562 CA LEU A 38 7.843 -2.931 -2.001 1.00 0.00 C ATOM 563 C LEU A 38 8.948 -3.060 -0.956 1.00 0.00 C ATOM 564 O LEU A 38 9.978 -2.391 -1.044 1.00 0.00 O ATOM 565 CB LEU A 38 6.532 -2.529 -1.324 1.00 0.00 C ATOM 566 CG LEU A 38 5.490 -1.861 -2.223 1.00 0.00 C ATOM 567 CD1 LEU A 38 4.200 -1.620 -1.457 1.00 0.00 C ATOM 568 CD2 LEU A 38 6.031 -0.555 -2.786 1.00 0.00 C ATOM 0 H LEU A 38 6.783 -4.653 -2.560 1.00 0.00 H new ATOM 0 HA LEU A 38 8.129 -2.158 -2.714 1.00 0.00 H new ATOM 0 HB2 LEU A 38 6.085 -3.421 -0.884 1.00 0.00 H new ATOM 0 HB3 LEU A 38 6.763 -1.850 -0.503 1.00 0.00 H new ATOM 0 HG LEU A 38 5.273 -2.530 -3.056 1.00 0.00 H new ATOM 0 HD11 LEU A 38 3.471 -1.144 -2.113 1.00 0.00 H new ATOM 0 HD12 LEU A 38 3.803 -2.572 -1.104 1.00 0.00 H new ATOM 0 HD13 LEU A 38 4.399 -0.971 -0.604 1.00 0.00 H new ATOM 0 HD21 LEU A 38 5.277 -0.093 -3.423 1.00 0.00 H new ATOM 0 HD22 LEU A 38 6.277 0.120 -1.967 1.00 0.00 H new ATOM 0 HD23 LEU A 38 6.928 -0.755 -3.372 1.00 0.00 H new ATOM 580 N ARG A 39 8.727 -3.924 0.028 1.00 0.00 N ATOM 581 CA ARG A 39 9.705 -4.141 1.087 1.00 0.00 C ATOM 582 C ARG A 39 11.088 -4.416 0.504 1.00 0.00 C ATOM 583 O ARG A 39 12.106 -4.062 1.100 1.00 0.00 O ATOM 584 CB ARG A 39 9.275 -5.309 1.977 1.00 0.00 C ATOM 585 CG ARG A 39 7.948 -5.080 2.683 1.00 0.00 C ATOM 586 CD ARG A 39 7.835 -5.925 3.943 1.00 0.00 C ATOM 587 NE ARG A 39 7.200 -5.194 5.036 1.00 0.00 N ATOM 588 CZ ARG A 39 5.884 -5.066 5.168 1.00 0.00 C ATOM 589 NH1 ARG A 39 5.069 -5.618 4.280 1.00 0.00 N ATOM 590 NH2 ARG A 39 5.381 -4.386 6.191 1.00 0.00 N ATOM 0 H ARG A 39 7.880 -4.485 0.114 1.00 0.00 H new ATOM 0 HA ARG A 39 9.757 -3.234 1.689 1.00 0.00 H new ATOM 0 HB2 ARG A 39 9.203 -6.211 1.369 1.00 0.00 H new ATOM 0 HB3 ARG A 39 10.048 -5.489 2.724 1.00 0.00 H new ATOM 0 HG2 ARG A 39 7.849 -4.026 2.940 1.00 0.00 H new ATOM 0 HG3 ARG A 39 7.128 -5.322 2.007 1.00 0.00 H new ATOM 0 HD2 ARG A 39 7.259 -6.825 3.726 1.00 0.00 H new ATOM 0 HD3 ARG A 39 8.829 -6.249 4.253 1.00 0.00 H new ATOM 0 HE ARG A 39 7.799 -4.758 5.737 1.00 0.00 H new ATOM 0 HH11 ARG A 39 5.452 -6.142 3.493 1.00 0.00 H new ATOM 0 HH12 ARG A 39 4.059 -5.518 4.384 1.00 0.00 H new ATOM 0 HH21 ARG A 39 6.005 -3.961 6.877 1.00 0.00 H new ATOM 0 HH22 ARG A 39 4.371 -4.288 6.291 1.00 0.00 H new ATOM 604 N SER A 40 11.117 -5.047 -0.665 1.00 0.00 N ATOM 605 CA SER A 40 12.374 -5.373 -1.327 1.00 0.00 C ATOM 606 C SER A 40 12.858 -4.204 -2.180 1.00 0.00 C ATOM 607 O SER A 40 14.059 -4.032 -2.393 1.00 0.00 O ATOM 608 CB SER A 40 12.208 -6.620 -2.198 1.00 0.00 C ATOM 609 OG SER A 40 13.428 -6.966 -2.831 1.00 0.00 O ATOM 0 H SER A 40 10.284 -5.343 -1.173 1.00 0.00 H new ATOM 0 HA SER A 40 13.120 -5.572 -0.558 1.00 0.00 H new ATOM 0 HB2 SER A 40 11.864 -7.453 -1.585 1.00 0.00 H new ATOM 0 HB3 SER A 40 11.441 -6.441 -2.952 1.00 0.00 H new ATOM 0 HG SER A 40 13.296 -7.767 -3.380 1.00 0.00 H new ATOM 615 N TRP A 41 11.916 -3.404 -2.663 1.00 0.00 N ATOM 616 CA TRP A 41 12.244 -2.250 -3.493 1.00 0.00 C ATOM 617 C TRP A 41 12.842 -1.128 -2.652 1.00 0.00 C ATOM 618 O TRP A 41 13.795 -0.467 -3.067 1.00 0.00 O ATOM 619 CB TRP A 41 10.997 -1.749 -4.224 1.00 0.00 C ATOM 620 CG TRP A 41 11.224 -0.473 -4.976 1.00 0.00 C ATOM 621 CD1 TRP A 41 11.158 0.797 -4.477 1.00 0.00 C ATOM 622 CD2 TRP A 41 11.549 -0.343 -6.365 1.00 0.00 C ATOM 623 NE1 TRP A 41 11.423 1.708 -5.470 1.00 0.00 N ATOM 624 CE2 TRP A 41 11.667 1.035 -6.638 1.00 0.00 C ATOM 625 CE3 TRP A 41 11.753 -1.255 -7.403 1.00 0.00 C ATOM 626 CZ2 TRP A 41 11.978 1.517 -7.906 1.00 0.00 C ATOM 627 CZ3 TRP A 41 12.063 -0.774 -8.661 1.00 0.00 C ATOM 628 CH2 TRP A 41 12.174 0.601 -8.904 1.00 0.00 C ATOM 0 H TRP A 41 10.918 -3.532 -2.495 1.00 0.00 H new ATOM 0 HA TRP A 41 12.985 -2.562 -4.229 1.00 0.00 H new ATOM 0 HB2 TRP A 41 10.659 -2.517 -4.919 1.00 0.00 H new ATOM 0 HB3 TRP A 41 10.196 -1.599 -3.500 1.00 0.00 H new ATOM 0 HD1 TRP A 41 10.931 1.048 -3.451 1.00 0.00 H new ATOM 0 HE1 TRP A 41 11.436 2.722 -5.356 1.00 0.00 H new ATOM 0 HE3 TRP A 41 11.670 -2.317 -7.226 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 12.062 2.577 -8.096 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 12.222 -1.470 -9.471 1.00 0.00 H new ATOM 0 HH2 TRP A 41 12.419 0.945 -9.898 1.00 0.00 H new ATOM 639 N PHE A 42 12.277 -0.917 -1.467 1.00 0.00 N ATOM 640 CA PHE A 42 12.754 0.127 -0.568 1.00 0.00 C ATOM 641 C PHE A 42 14.097 -0.257 0.048 1.00 0.00 C ATOM 642 O PHE A 42 14.790 0.582 0.621 1.00 0.00 O ATOM 643 CB PHE A 42 11.728 0.385 0.538 1.00 0.00 C ATOM 644 CG PHE A 42 10.399 0.856 0.024 1.00 0.00 C ATOM 645 CD1 PHE A 42 9.226 0.239 0.428 1.00 0.00 C ATOM 646 CD2 PHE A 42 10.321 1.915 -0.866 1.00 0.00 C ATOM 647 CE1 PHE A 42 8.000 0.669 -0.043 1.00 0.00 C ATOM 648 CE2 PHE A 42 9.097 2.350 -1.340 1.00 0.00 C ATOM 649 CZ PHE A 42 7.937 1.726 -0.929 1.00 0.00 C ATOM 0 H PHE A 42 11.489 -1.455 -1.108 1.00 0.00 H new ATOM 0 HA PHE A 42 12.888 1.039 -1.150 1.00 0.00 H new ATOM 0 HB2 PHE A 42 11.583 -0.532 1.109 1.00 0.00 H new ATOM 0 HB3 PHE A 42 12.127 1.130 1.226 1.00 0.00 H new ATOM 0 HD1 PHE A 42 9.270 -0.589 1.120 1.00 0.00 H new ATOM 0 HD2 PHE A 42 11.226 2.406 -1.193 1.00 0.00 H new ATOM 0 HE1 PHE A 42 7.094 0.179 0.281 1.00 0.00 H new ATOM 0 HE2 PHE A 42 9.049 3.178 -2.032 1.00 0.00 H new ATOM 0 HZ PHE A 42 6.981 2.064 -1.300 1.00 0.00 H new ATOM 659 N GLN A 43 14.455 -1.531 -0.076 1.00 0.00 N ATOM 660 CA GLN A 43 15.713 -2.027 0.469 1.00 0.00 C ATOM 661 C GLN A 43 16.899 -1.496 -0.329 1.00 0.00 C ATOM 662 O GLN A 43 18.042 -1.556 0.124 1.00 0.00 O ATOM 663 CB GLN A 43 15.726 -3.557 0.468 1.00 0.00 C ATOM 664 CG GLN A 43 15.206 -4.171 1.757 1.00 0.00 C ATOM 665 CD GLN A 43 16.157 -5.197 2.340 1.00 0.00 C ATOM 666 OE1 GLN A 43 16.294 -5.312 3.558 1.00 0.00 O ATOM 667 NE2 GLN A 43 16.820 -5.951 1.471 1.00 0.00 N ATOM 0 H GLN A 43 13.892 -2.238 -0.549 1.00 0.00 H new ATOM 0 HA GLN A 43 15.801 -1.671 1.495 1.00 0.00 H new ATOM 0 HB2 GLN A 43 15.122 -3.917 -0.365 1.00 0.00 H new ATOM 0 HB3 GLN A 43 16.745 -3.903 0.296 1.00 0.00 H new ATOM 0 HG2 GLN A 43 15.037 -3.381 2.489 1.00 0.00 H new ATOM 0 HG3 GLN A 43 14.241 -4.642 1.567 1.00 0.00 H new ATOM 0 HE21 GLN A 43 16.676 -5.822 0.470 1.00 0.00 H new ATOM 0 HE22 GLN A 43 17.473 -6.659 1.805 1.00 0.00 H new ATOM 676 N ARG A 44 16.620 -0.977 -1.520 1.00 0.00 N ATOM 677 CA ARG A 44 17.664 -0.437 -2.383 1.00 0.00 C ATOM 678 C ARG A 44 17.317 0.978 -2.836 1.00 0.00 C ATOM 679 O ARG A 44 18.204 1.794 -3.086 1.00 0.00 O ATOM 680 CB ARG A 44 17.865 -1.339 -3.601 1.00 0.00 C ATOM 681 CG ARG A 44 18.325 -2.744 -3.250 1.00 0.00 C ATOM 682 CD ARG A 44 19.838 -2.820 -3.122 1.00 0.00 C ATOM 683 NE ARG A 44 20.303 -4.192 -2.932 1.00 0.00 N ATOM 684 CZ ARG A 44 21.512 -4.501 -2.475 1.00 0.00 C ATOM 685 NH1 ARG A 44 22.372 -3.542 -2.162 1.00 0.00 N ATOM 686 NH2 ARG A 44 21.862 -5.773 -2.329 1.00 0.00 N ATOM 0 H ARG A 44 15.679 -0.919 -1.910 1.00 0.00 H new ATOM 0 HA ARG A 44 18.591 -0.399 -1.810 1.00 0.00 H new ATOM 0 HB2 ARG A 44 16.928 -1.400 -4.155 1.00 0.00 H new ATOM 0 HB3 ARG A 44 18.599 -0.881 -4.264 1.00 0.00 H new ATOM 0 HG2 ARG A 44 17.864 -3.055 -2.313 1.00 0.00 H new ATOM 0 HG3 ARG A 44 17.988 -3.441 -4.018 1.00 0.00 H new ATOM 0 HD2 ARG A 44 20.299 -2.402 -4.017 1.00 0.00 H new ATOM 0 HD3 ARG A 44 20.162 -2.208 -2.280 1.00 0.00 H new ATOM 0 HE ARG A 44 19.665 -4.954 -3.163 1.00 0.00 H new ATOM 0 HH11 ARG A 44 22.107 -2.563 -2.272 1.00 0.00 H new ATOM 0 HH12 ARG A 44 23.299 -3.783 -1.811 1.00 0.00 H new ATOM 0 HH21 ARG A 44 21.203 -6.514 -2.568 1.00 0.00 H new ATOM 0 HH22 ARG A 44 22.790 -6.010 -1.978 1.00 0.00 H new ATOM 700 N GLN A 45 16.022 1.260 -2.939 1.00 0.00 N ATOM 701 CA GLN A 45 15.558 2.577 -3.362 1.00 0.00 C ATOM 702 C GLN A 45 14.434 3.074 -2.461 1.00 0.00 C ATOM 703 O GLN A 45 13.289 2.641 -2.585 1.00 0.00 O ATOM 704 CB GLN A 45 15.081 2.528 -4.815 1.00 0.00 C ATOM 705 CG GLN A 45 15.376 1.209 -5.509 1.00 0.00 C ATOM 706 CD GLN A 45 16.851 1.020 -5.802 1.00 0.00 C ATOM 707 OE1 GLN A 45 17.644 1.953 -5.682 1.00 0.00 O ATOM 708 NE2 GLN A 45 17.227 -0.194 -6.189 1.00 0.00 N ATOM 0 H GLN A 45 15.276 0.595 -2.736 1.00 0.00 H new ATOM 0 HA GLN A 45 16.394 3.272 -3.284 1.00 0.00 H new ATOM 0 HB2 GLN A 45 14.007 2.711 -4.842 1.00 0.00 H new ATOM 0 HB3 GLN A 45 15.556 3.336 -5.372 1.00 0.00 H new ATOM 0 HG2 GLN A 45 15.026 0.388 -4.884 1.00 0.00 H new ATOM 0 HG3 GLN A 45 14.815 1.161 -6.442 1.00 0.00 H new ATOM 0 HE21 GLN A 45 16.535 -0.939 -6.275 1.00 0.00 H new ATOM 0 HE22 GLN A 45 18.207 -0.381 -6.400 1.00 0.00 H new ATOM 717 N GLN A 46 14.769 3.985 -1.553 1.00 0.00 N ATOM 718 CA GLN A 46 13.786 4.541 -0.630 1.00 0.00 C ATOM 719 C GLN A 46 12.870 5.531 -1.341 1.00 0.00 C ATOM 720 O GLN A 46 12.818 6.710 -0.988 1.00 0.00 O ATOM 721 CB GLN A 46 14.489 5.228 0.543 1.00 0.00 C ATOM 722 CG GLN A 46 13.586 5.448 1.747 1.00 0.00 C ATOM 723 CD GLN A 46 13.657 6.866 2.276 1.00 0.00 C ATOM 724 OE1 GLN A 46 12.940 7.753 1.809 1.00 0.00 O ATOM 725 NE2 GLN A 46 14.523 7.090 3.257 1.00 0.00 N ATOM 0 H GLN A 46 15.713 4.354 -1.437 1.00 0.00 H new ATOM 0 HA GLN A 46 13.177 3.721 -0.250 1.00 0.00 H new ATOM 0 HB2 GLN A 46 15.345 4.626 0.846 1.00 0.00 H new ATOM 0 HB3 GLN A 46 14.878 6.190 0.210 1.00 0.00 H new ATOM 0 HG2 GLN A 46 12.557 5.218 1.472 1.00 0.00 H new ATOM 0 HG3 GLN A 46 13.867 4.754 2.539 1.00 0.00 H new ATOM 0 HE21 GLN A 46 15.098 6.327 3.614 1.00 0.00 H new ATOM 0 HE22 GLN A 46 14.614 8.025 3.653 1.00 0.00 H new ATOM 734 N THR A 47 12.148 5.045 -2.346 1.00 0.00 N ATOM 735 CA THR A 47 11.236 5.888 -3.108 1.00 0.00 C ATOM 736 C THR A 47 10.229 5.047 -3.885 1.00 0.00 C ATOM 737 O THR A 47 10.486 3.882 -4.194 1.00 0.00 O ATOM 738 CB THR A 47 11.998 6.796 -4.092 1.00 0.00 C ATOM 739 OG1 THR A 47 13.398 6.501 -4.046 1.00 0.00 O ATOM 740 CG2 THR A 47 11.771 8.263 -3.761 1.00 0.00 C ATOM 0 H THR A 47 12.177 4.072 -2.651 1.00 0.00 H new ATOM 0 HA THR A 47 10.706 6.511 -2.388 1.00 0.00 H new ATOM 0 HB THR A 47 11.620 6.605 -5.096 1.00 0.00 H new ATOM 0 HG1 THR A 47 13.875 7.081 -4.675 1.00 0.00 H new ATOM 0 HG21 THR A 47 12.319 8.885 -4.469 1.00 0.00 H new ATOM 0 HG22 THR A 47 10.707 8.490 -3.826 1.00 0.00 H new ATOM 0 HG23 THR A 47 12.124 8.467 -2.750 1.00 0.00 H new ATOM 748 N CYS A 48 9.085 5.643 -4.201 1.00 0.00 N ATOM 749 CA CYS A 48 8.040 4.949 -4.943 1.00 0.00 C ATOM 750 C CYS A 48 8.546 4.510 -6.315 1.00 0.00 C ATOM 751 O CYS A 48 9.250 5.245 -7.007 1.00 0.00 O ATOM 752 CB CYS A 48 6.814 5.850 -5.104 1.00 0.00 C ATOM 753 SG CYS A 48 5.226 5.004 -4.820 1.00 0.00 S ATOM 0 H CYS A 48 8.858 6.606 -3.954 1.00 0.00 H new ATOM 0 HA CYS A 48 7.758 4.061 -4.378 1.00 0.00 H new ATOM 0 HB2 CYS A 48 6.897 6.686 -4.409 1.00 0.00 H new ATOM 0 HB3 CYS A 48 6.815 6.270 -6.110 1.00 0.00 H new ATOM 758 N PRO A 49 8.179 3.285 -6.718 1.00 0.00 N ATOM 759 CA PRO A 49 8.584 2.722 -8.009 1.00 0.00 C ATOM 760 C PRO A 49 7.904 3.418 -9.183 1.00 0.00 C ATOM 761 O PRO A 49 8.090 3.034 -10.339 1.00 0.00 O ATOM 762 CB PRO A 49 8.130 1.262 -7.916 1.00 0.00 C ATOM 763 CG PRO A 49 7.009 1.275 -6.935 1.00 0.00 C ATOM 764 CD PRO A 49 7.340 2.355 -5.942 1.00 0.00 C ATOM 0 HA PRO A 49 9.653 2.840 -8.189 1.00 0.00 H new ATOM 0 HB2 PRO A 49 7.803 0.887 -8.886 1.00 0.00 H new ATOM 0 HB3 PRO A 49 8.941 0.616 -7.581 1.00 0.00 H new ATOM 0 HG2 PRO A 49 6.059 1.478 -7.430 1.00 0.00 H new ATOM 0 HG3 PRO A 49 6.911 0.308 -6.442 1.00 0.00 H new ATOM 0 HD2 PRO A 49 6.442 2.843 -5.565 1.00 0.00 H new ATOM 0 HD3 PRO A 49 7.873 1.957 -5.078 1.00 0.00 H new ATOM 772 N THR A 50 7.113 4.443 -8.881 1.00 0.00 N ATOM 773 CA THR A 50 6.406 5.192 -9.911 1.00 0.00 C ATOM 774 C THR A 50 6.567 6.694 -9.708 1.00 0.00 C ATOM 775 O THR A 50 6.965 7.416 -10.623 1.00 0.00 O ATOM 776 CB THR A 50 4.905 4.846 -9.926 1.00 0.00 C ATOM 777 OG1 THR A 50 4.246 5.567 -10.974 1.00 0.00 O ATOM 778 CG2 THR A 50 4.259 5.179 -8.590 1.00 0.00 C ATOM 0 H THR A 50 6.946 4.773 -7.930 1.00 0.00 H new ATOM 0 HA THR A 50 6.847 4.908 -10.867 1.00 0.00 H new ATOM 0 HB THR A 50 4.804 3.775 -10.103 1.00 0.00 H new ATOM 0 HG1 THR A 50 3.293 5.340 -10.978 1.00 0.00 H new ATOM 0 HG21 THR A 50 3.199 4.926 -8.625 1.00 0.00 H new ATOM 0 HG22 THR A 50 4.743 4.606 -7.799 1.00 0.00 H new ATOM 0 HG23 THR A 50 4.371 6.244 -8.387 1.00 0.00 H new ATOM 786 N CYS A 51 6.256 7.160 -8.503 1.00 0.00 N ATOM 787 CA CYS A 51 6.367 8.577 -8.178 1.00 0.00 C ATOM 788 C CYS A 51 7.651 8.860 -7.404 1.00 0.00 C ATOM 789 O CYS A 51 7.961 10.010 -7.094 1.00 0.00 O ATOM 790 CB CYS A 51 5.156 9.030 -7.360 1.00 0.00 C ATOM 791 SG CYS A 51 5.177 8.471 -5.627 1.00 0.00 S ATOM 0 H CYS A 51 5.925 6.576 -7.735 1.00 0.00 H new ATOM 0 HA CYS A 51 6.397 9.137 -9.113 1.00 0.00 H new ATOM 0 HB2 CYS A 51 5.105 10.119 -7.379 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.249 8.660 -7.839 1.00 0.00 H new ATOM 796 N ARG A 52 8.394 7.801 -7.096 1.00 0.00 N ATOM 797 CA ARG A 52 9.644 7.935 -6.358 1.00 0.00 C ATOM 798 C ARG A 52 9.557 9.071 -5.342 1.00 0.00 C ATOM 799 O ARG A 52 10.286 10.057 -5.437 1.00 0.00 O ATOM 800 CB ARG A 52 10.806 8.186 -7.321 1.00 0.00 C ATOM 801 CG ARG A 52 10.712 7.384 -8.610 1.00 0.00 C ATOM 802 CD ARG A 52 11.354 6.014 -8.463 1.00 0.00 C ATOM 803 NE ARG A 52 12.728 5.998 -8.957 1.00 0.00 N ATOM 804 CZ ARG A 52 13.045 5.933 -10.246 1.00 0.00 C ATOM 805 NH1 ARG A 52 12.090 5.877 -11.164 1.00 0.00 N ATOM 806 NH2 ARG A 52 14.318 5.922 -10.618 1.00 0.00 N ATOM 0 H ARG A 52 8.152 6.842 -7.346 1.00 0.00 H new ATOM 0 HA ARG A 52 9.821 7.003 -5.821 1.00 0.00 H new ATOM 0 HB2 ARG A 52 10.842 9.248 -7.565 1.00 0.00 H new ATOM 0 HB3 ARG A 52 11.742 7.943 -6.819 1.00 0.00 H new ATOM 0 HG2 ARG A 52 9.665 7.268 -8.892 1.00 0.00 H new ATOM 0 HG3 ARG A 52 11.200 7.931 -9.416 1.00 0.00 H new ATOM 0 HD2 ARG A 52 11.343 5.719 -7.414 1.00 0.00 H new ATOM 0 HD3 ARG A 52 10.764 5.277 -9.008 1.00 0.00 H new ATOM 0 HE ARG A 52 13.486 6.039 -8.276 1.00 0.00 H new ATOM 0 HH11 ARG A 52 11.110 5.884 -10.881 1.00 0.00 H new ATOM 0 HH12 ARG A 52 12.335 5.827 -12.153 1.00 0.00 H new ATOM 0 HH21 ARG A 52 15.055 5.963 -9.914 1.00 0.00 H new ATOM 0 HH22 ARG A 52 14.560 5.872 -11.608 1.00 0.00 H new ATOM 820 N MET A 53 8.662 8.923 -4.373 1.00 0.00 N ATOM 821 CA MET A 53 8.480 9.936 -3.339 1.00 0.00 C ATOM 822 C MET A 53 8.518 9.307 -1.950 1.00 0.00 C ATOM 823 O MET A 53 7.663 8.492 -1.604 1.00 0.00 O ATOM 824 CB MET A 53 7.154 10.672 -3.543 1.00 0.00 C ATOM 825 CG MET A 53 6.898 11.760 -2.512 1.00 0.00 C ATOM 826 SD MET A 53 5.635 11.296 -1.313 1.00 0.00 S ATOM 827 CE MET A 53 4.184 11.220 -2.360 1.00 0.00 C ATOM 0 H MET A 53 8.051 8.112 -4.281 1.00 0.00 H new ATOM 0 HA MET A 53 9.299 10.651 -3.417 1.00 0.00 H new ATOM 0 HB2 MET A 53 7.144 11.116 -4.538 1.00 0.00 H new ATOM 0 HB3 MET A 53 6.338 9.950 -3.508 1.00 0.00 H new ATOM 0 HG2 MET A 53 7.827 11.984 -1.987 1.00 0.00 H new ATOM 0 HG3 MET A 53 6.592 12.673 -3.022 1.00 0.00 H new ATOM 0 HE1 MET A 53 3.287 11.245 -1.741 1.00 0.00 H new ATOM 0 HE2 MET A 53 4.180 12.072 -3.039 1.00 0.00 H new ATOM 0 HE3 MET A 53 4.200 10.296 -2.938 1.00 0.00 H new ATOM 837 N ASP A 54 9.513 9.693 -1.158 1.00 0.00 N ATOM 838 CA ASP A 54 9.661 9.168 0.194 1.00 0.00 C ATOM 839 C ASP A 54 8.298 8.907 0.829 1.00 0.00 C ATOM 840 O ASP A 54 7.486 9.821 0.977 1.00 0.00 O ATOM 841 CB ASP A 54 10.461 10.144 1.059 1.00 0.00 C ATOM 842 CG ASP A 54 10.321 9.854 2.540 1.00 0.00 C ATOM 843 OD1 ASP A 54 9.241 10.136 3.101 1.00 0.00 O ATOM 844 OD2 ASP A 54 11.291 9.345 3.139 1.00 0.00 O ATOM 0 H ASP A 54 10.229 10.367 -1.429 1.00 0.00 H new ATOM 0 HA ASP A 54 10.200 8.223 0.132 1.00 0.00 H new ATOM 0 HB2 ASP A 54 11.513 10.094 0.780 1.00 0.00 H new ATOM 0 HB3 ASP A 54 10.126 11.162 0.858 1.00 0.00 H new ATOM 849 N VAL A 55 8.053 7.654 1.200 1.00 0.00 N ATOM 850 CA VAL A 55 6.789 7.273 1.817 1.00 0.00 C ATOM 851 C VAL A 55 6.995 6.825 3.260 1.00 0.00 C ATOM 852 O VAL A 55 6.210 7.164 4.146 1.00 0.00 O ATOM 853 CB VAL A 55 6.100 6.141 1.033 1.00 0.00 C ATOM 854 CG1 VAL A 55 5.418 6.690 -0.210 1.00 0.00 C ATOM 855 CG2 VAL A 55 7.106 5.060 0.667 1.00 0.00 C ATOM 0 H VAL A 55 8.714 6.886 1.084 1.00 0.00 H new ATOM 0 HA VAL A 55 6.150 8.156 1.801 1.00 0.00 H new ATOM 0 HB VAL A 55 5.336 5.694 1.669 1.00 0.00 H new ATOM 0 HG11 VAL A 55 4.937 5.875 -0.751 1.00 0.00 H new ATOM 0 HG12 VAL A 55 4.668 7.425 0.081 1.00 0.00 H new ATOM 0 HG13 VAL A 55 6.160 7.164 -0.853 1.00 0.00 H new ATOM 0 HG21 VAL A 55 6.603 4.267 0.113 1.00 0.00 H new ATOM 0 HG22 VAL A 55 7.894 5.490 0.049 1.00 0.00 H new ATOM 0 HG23 VAL A 55 7.543 4.647 1.576 1.00 0.00 H new ATOM 865 N LEU A 56 8.058 6.062 3.490 1.00 0.00 N ATOM 866 CA LEU A 56 8.370 5.567 4.827 1.00 0.00 C ATOM 867 C LEU A 56 7.094 5.297 5.619 1.00 0.00 C ATOM 868 O LEU A 56 6.433 4.289 5.370 1.00 0.00 O ATOM 869 CB LEU A 56 9.244 6.574 5.574 1.00 0.00 C ATOM 870 CG LEU A 56 10.633 6.084 5.983 1.00 0.00 C ATOM 871 CD1 LEU A 56 11.537 5.966 4.766 1.00 0.00 C ATOM 872 CD2 LEU A 56 11.246 7.020 7.015 1.00 0.00 C ATOM 0 H LEU A 56 8.718 5.773 2.769 1.00 0.00 H new ATOM 0 HA LEU A 56 8.916 4.629 4.722 1.00 0.00 H new ATOM 0 HB2 LEU A 56 9.363 7.457 4.947 1.00 0.00 H new ATOM 0 HB3 LEU A 56 8.713 6.890 6.472 1.00 0.00 H new ATOM 0 HG LEU A 56 10.531 5.096 6.432 1.00 0.00 H new ATOM 0 HD11 LEU A 56 12.521 5.616 5.077 1.00 0.00 H new ATOM 0 HD12 LEU A 56 11.106 5.257 4.060 1.00 0.00 H new ATOM 0 HD13 LEU A 56 11.633 6.941 4.288 1.00 0.00 H new ATOM 0 HD21 LEU A 56 12.235 6.656 7.295 1.00 0.00 H new ATOM 0 HD22 LEU A 56 11.334 8.021 6.592 1.00 0.00 H new ATOM 0 HD23 LEU A 56 10.609 7.055 7.899 1.00 0.00 H new TER 884 LEU A 56 HETATM 885 ZN ZN A 201 5.695 -6.978 -8.099 1.00 0.00 ZN HETATM 886 ZN ZN A 202 3.717 6.838 -5.059 1.00 0.00 ZN