USER MOD reduce.3.24.130724 H: found=0, std=0, add=481, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 477 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 60 GLN : amide:sc= -9.66! C(o=-12!,f=-11!) USER MOD Set 1.2: A 61 ASN : amide:sc= -2.45! K(o=-12!,f=-7.9) USER MOD Set 2.1: A 36 ASN : amide:sc= -5.75! C(o=-5.9!,f=-2.9!) USER MOD Set 2.2: A 38 TYR OH : rot 179:sc= 0.221 USER MOD Set 2.3: A 57 THR OG1 : rot -140:sc= -0.348 USER MOD Set 3.1: A 25 MET CE :methyl -160:sc= -0.039 (180deg=-0.317) USER MOD Set 3.2: A 37 SER OG : rot 12:sc= 0.365 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot -99:sc= 1.03 USER MOD Single : A 53 HIS : no HD1:sc= -1.46 K(o=-1.5,f=-0.31) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 HIS : no HD1:sc= -2.52! C(o=-2.5!,f=-1.7!) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 69 SER OG : rot 180:sc= 0 USER MOD Single : A 72 SER OG : rot 180:sc= 0 USER MOD Single : A 73 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.300 -27.251 11.139 1.00 0.00 N ATOM 2 CA GLY A 1 -0.766 -28.310 11.976 1.00 0.00 C ATOM 3 C GLY A 1 -0.878 -29.674 11.327 1.00 0.00 C ATOM 4 O GLY A 1 -1.752 -30.467 11.677 1.00 0.00 O ATOM 0 H1 GLY A 1 -1.200 -26.338 11.628 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.777 -27.222 10.240 1.00 0.00 H new ATOM 0 H3 GLY A 1 -2.306 -27.433 10.948 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.281 -28.101 12.197 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -1.297 -28.319 12.928 1.00 0.00 H new ATOM 8 N SER A 2 0.010 -29.950 10.377 1.00 0.00 N ATOM 9 CA SER A 2 0.004 -31.227 9.671 1.00 0.00 C ATOM 10 C SER A 2 1.372 -31.897 9.750 1.00 0.00 C ATOM 11 O SER A 2 2.396 -31.228 9.896 1.00 0.00 O ATOM 12 CB SER A 2 -0.394 -31.024 8.209 1.00 0.00 C ATOM 13 OG SER A 2 0.646 -30.399 7.479 1.00 0.00 O ATOM 0 H SER A 2 0.743 -29.307 10.078 1.00 0.00 H new ATOM 0 HA SER A 2 -0.728 -31.877 10.152 1.00 0.00 H new ATOM 0 HB2 SER A 2 -0.632 -31.987 7.757 1.00 0.00 H new ATOM 0 HB3 SER A 2 -1.296 -30.415 8.156 1.00 0.00 H new ATOM 0 HG SER A 2 0.367 -30.282 6.547 1.00 0.00 H new ATOM 19 N SER A 3 1.381 -33.222 9.652 1.00 0.00 N ATOM 20 CA SER A 3 2.623 -33.985 9.716 1.00 0.00 C ATOM 21 C SER A 3 2.927 -34.642 8.372 1.00 0.00 C ATOM 22 O SER A 3 2.029 -35.144 7.697 1.00 0.00 O ATOM 23 CB SER A 3 2.535 -35.052 10.809 1.00 0.00 C ATOM 24 OG SER A 3 3.749 -35.775 10.914 1.00 0.00 O ATOM 0 H SER A 3 0.543 -33.790 9.528 1.00 0.00 H new ATOM 0 HA SER A 3 3.432 -33.295 9.955 1.00 0.00 H new ATOM 0 HB2 SER A 3 2.305 -34.580 11.764 1.00 0.00 H new ATOM 0 HB3 SER A 3 1.717 -35.738 10.587 1.00 0.00 H new ATOM 0 HG SER A 3 3.668 -36.450 11.620 1.00 0.00 H new ATOM 30 N GLY A 4 4.201 -34.631 7.991 1.00 0.00 N ATOM 31 CA GLY A 4 4.602 -35.228 6.731 1.00 0.00 C ATOM 32 C GLY A 4 5.445 -34.292 5.889 1.00 0.00 C ATOM 33 O GLY A 4 6.484 -34.689 5.360 1.00 0.00 O ATOM 0 H GLY A 4 4.962 -34.220 8.532 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.164 -36.141 6.928 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.713 -35.516 6.170 1.00 0.00 H new ATOM 37 N SER A 5 4.999 -33.047 5.762 1.00 0.00 N ATOM 38 CA SER A 5 5.717 -32.053 4.974 1.00 0.00 C ATOM 39 C SER A 5 5.290 -30.640 5.362 1.00 0.00 C ATOM 40 O SER A 5 4.126 -30.395 5.674 1.00 0.00 O ATOM 41 CB SER A 5 5.472 -32.280 3.481 1.00 0.00 C ATOM 42 OG SER A 5 4.100 -32.127 3.160 1.00 0.00 O ATOM 0 H SER A 5 4.142 -32.702 6.195 1.00 0.00 H new ATOM 0 HA SER A 5 6.782 -32.162 5.181 1.00 0.00 H new ATOM 0 HB2 SER A 5 6.065 -31.574 2.900 1.00 0.00 H new ATOM 0 HB3 SER A 5 5.804 -33.280 3.203 1.00 0.00 H new ATOM 0 HG SER A 5 3.970 -32.275 2.200 1.00 0.00 H new ATOM 48 N SER A 6 6.244 -29.713 5.337 1.00 0.00 N ATOM 49 CA SER A 6 5.968 -28.326 5.689 1.00 0.00 C ATOM 50 C SER A 6 6.302 -27.394 4.527 1.00 0.00 C ATOM 51 O SER A 6 7.442 -27.338 4.070 1.00 0.00 O ATOM 52 CB SER A 6 6.771 -27.923 6.927 1.00 0.00 C ATOM 53 OG SER A 6 6.243 -26.748 7.518 1.00 0.00 O ATOM 0 H SER A 6 7.213 -29.898 5.077 1.00 0.00 H new ATOM 0 HA SER A 6 4.904 -28.237 5.909 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.758 -28.736 7.653 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.813 -27.758 6.651 1.00 0.00 H new ATOM 0 HG SER A 6 6.773 -26.513 8.308 1.00 0.00 H new ATOM 59 N GLY A 7 5.296 -26.663 4.055 1.00 0.00 N ATOM 60 CA GLY A 7 5.501 -25.744 2.952 1.00 0.00 C ATOM 61 C GLY A 7 6.386 -26.328 1.868 1.00 0.00 C ATOM 62 O GLY A 7 7.368 -25.709 1.460 1.00 0.00 O ATOM 0 H GLY A 7 4.343 -26.692 4.417 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.536 -25.475 2.523 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.950 -24.825 3.328 1.00 0.00 H new ATOM 66 N GLU A 8 6.038 -27.523 1.402 1.00 0.00 N ATOM 67 CA GLU A 8 6.810 -28.191 0.361 1.00 0.00 C ATOM 68 C GLU A 8 6.386 -27.710 -1.024 1.00 0.00 C ATOM 69 O GLU A 8 6.246 -28.506 -1.953 1.00 0.00 O ATOM 70 CB GLU A 8 6.638 -29.708 0.461 1.00 0.00 C ATOM 71 CG GLU A 8 7.852 -30.491 -0.009 1.00 0.00 C ATOM 72 CD GLU A 8 8.862 -30.723 1.099 1.00 0.00 C ATOM 73 OE1 GLU A 8 8.507 -31.388 2.093 1.00 0.00 O ATOM 74 OE2 GLU A 8 10.005 -30.238 0.970 1.00 0.00 O ATOM 0 H GLU A 8 5.227 -28.048 1.729 1.00 0.00 H new ATOM 0 HA GLU A 8 7.861 -27.942 0.507 1.00 0.00 H new ATOM 0 HB2 GLU A 8 6.424 -29.973 1.496 1.00 0.00 H new ATOM 0 HB3 GLU A 8 5.772 -30.007 -0.130 1.00 0.00 H new ATOM 0 HG2 GLU A 8 7.528 -31.453 -0.407 1.00 0.00 H new ATOM 0 HG3 GLU A 8 8.332 -29.953 -0.827 1.00 0.00 H new ATOM 81 N ASP A 9 6.184 -26.403 -1.154 1.00 0.00 N ATOM 82 CA ASP A 9 5.776 -25.815 -2.425 1.00 0.00 C ATOM 83 C ASP A 9 6.116 -24.329 -2.469 1.00 0.00 C ATOM 84 O ASP A 9 6.285 -23.690 -1.431 1.00 0.00 O ATOM 85 CB ASP A 9 4.275 -26.015 -2.645 1.00 0.00 C ATOM 86 CG ASP A 9 3.829 -25.570 -4.024 1.00 0.00 C ATOM 87 OD1 ASP A 9 4.632 -25.685 -4.973 1.00 0.00 O ATOM 88 OD2 ASP A 9 2.676 -25.108 -4.154 1.00 0.00 O ATOM 0 H ASP A 9 6.296 -25.731 -0.395 1.00 0.00 H new ATOM 0 HA ASP A 9 6.322 -26.318 -3.223 1.00 0.00 H new ATOM 0 HB2 ASP A 9 4.028 -27.068 -2.508 1.00 0.00 H new ATOM 0 HB3 ASP A 9 3.722 -25.457 -1.889 1.00 0.00 H new ATOM 93 N ASP A 10 6.216 -23.787 -3.677 1.00 0.00 N ATOM 94 CA ASP A 10 6.536 -22.375 -3.858 1.00 0.00 C ATOM 95 C ASP A 10 5.747 -21.510 -2.881 1.00 0.00 C ATOM 96 O ASP A 10 4.547 -21.696 -2.678 1.00 0.00 O ATOM 97 CB ASP A 10 6.242 -21.943 -5.295 1.00 0.00 C ATOM 98 CG ASP A 10 6.732 -22.951 -6.316 1.00 0.00 C ATOM 99 OD1 ASP A 10 7.958 -23.188 -6.373 1.00 0.00 O ATOM 100 OD2 ASP A 10 5.893 -23.503 -7.056 1.00 0.00 O ATOM 0 H ASP A 10 6.080 -24.303 -4.546 1.00 0.00 H new ATOM 0 HA ASP A 10 7.599 -22.240 -3.658 1.00 0.00 H new ATOM 0 HB2 ASP A 10 5.168 -21.801 -5.416 1.00 0.00 H new ATOM 0 HB3 ASP A 10 6.714 -20.979 -5.485 1.00 0.00 H new ATOM 105 N PRO A 11 6.435 -20.542 -2.258 1.00 0.00 N ATOM 106 CA PRO A 11 5.819 -19.628 -1.291 1.00 0.00 C ATOM 107 C PRO A 11 4.852 -18.651 -1.952 1.00 0.00 C ATOM 108 O PRO A 11 4.720 -18.626 -3.176 1.00 0.00 O ATOM 109 CB PRO A 11 7.014 -18.878 -0.698 1.00 0.00 C ATOM 110 CG PRO A 11 8.063 -18.944 -1.754 1.00 0.00 C ATOM 111 CD PRO A 11 7.868 -20.263 -2.450 1.00 0.00 C ATOM 0 HA PRO A 11 5.223 -20.161 -0.550 1.00 0.00 H new ATOM 0 HB2 PRO A 11 6.756 -17.846 -0.460 1.00 0.00 H new ATOM 0 HB3 PRO A 11 7.354 -19.343 0.227 1.00 0.00 H new ATOM 0 HG2 PRO A 11 7.964 -18.115 -2.455 1.00 0.00 H new ATOM 0 HG3 PRO A 11 9.060 -18.876 -1.318 1.00 0.00 H new ATOM 0 HD2 PRO A 11 8.127 -20.202 -3.507 1.00 0.00 H new ATOM 0 HD3 PRO A 11 8.491 -21.044 -2.014 1.00 0.00 H new ATOM 119 N ILE A 12 4.177 -17.850 -1.134 1.00 0.00 N ATOM 120 CA ILE A 12 3.224 -16.870 -1.640 1.00 0.00 C ATOM 121 C ILE A 12 3.792 -16.117 -2.838 1.00 0.00 C ATOM 122 O ILE A 12 4.928 -15.642 -2.822 1.00 0.00 O ATOM 123 CB ILE A 12 2.827 -15.856 -0.551 1.00 0.00 C ATOM 124 CG1 ILE A 12 2.036 -16.550 0.560 1.00 0.00 C ATOM 125 CG2 ILE A 12 2.016 -14.720 -1.156 1.00 0.00 C ATOM 126 CD1 ILE A 12 2.876 -16.913 1.764 1.00 0.00 C ATOM 0 H ILE A 12 4.273 -17.861 -0.119 1.00 0.00 H new ATOM 0 HA ILE A 12 2.338 -17.424 -1.950 1.00 0.00 H new ATOM 0 HB ILE A 12 3.735 -15.437 -0.117 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.223 -15.897 0.878 1.00 0.00 H new ATOM 0 HG13 ILE A 12 1.580 -17.455 0.159 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.743 -14.011 -0.374 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.611 -14.212 -1.914 1.00 0.00 H new ATOM 0 HG23 ILE A 12 1.112 -15.122 -1.614 1.00 0.00 H new ATOM 0 HD11 ILE A 12 2.250 -17.401 2.511 1.00 0.00 H new ATOM 0 HD12 ILE A 12 3.674 -17.591 1.460 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.311 -16.009 2.190 1.00 0.00 H new ATOM 138 N PRO A 13 2.985 -16.003 -3.903 1.00 0.00 N ATOM 139 CA PRO A 13 3.385 -15.307 -5.129 1.00 0.00 C ATOM 140 C PRO A 13 3.496 -13.799 -4.928 1.00 0.00 C ATOM 141 O PRO A 13 3.166 -13.279 -3.863 1.00 0.00 O ATOM 142 CB PRO A 13 2.255 -15.634 -6.108 1.00 0.00 C ATOM 143 CG PRO A 13 1.074 -15.915 -5.244 1.00 0.00 C ATOM 144 CD PRO A 13 1.619 -16.545 -3.992 1.00 0.00 C ATOM 0 HA PRO A 13 4.370 -15.622 -5.474 1.00 0.00 H new ATOM 0 HB2 PRO A 13 2.062 -14.800 -6.783 1.00 0.00 H new ATOM 0 HB3 PRO A 13 2.505 -16.495 -6.728 1.00 0.00 H new ATOM 0 HG2 PRO A 13 0.531 -14.998 -5.015 1.00 0.00 H new ATOM 0 HG3 PRO A 13 0.374 -16.584 -5.745 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.024 -16.281 -3.118 1.00 0.00 H new ATOM 0 HD3 PRO A 13 1.622 -17.633 -4.058 1.00 0.00 H new ATOM 152 N ASP A 14 3.962 -13.103 -5.959 1.00 0.00 N ATOM 153 CA ASP A 14 4.115 -11.654 -5.898 1.00 0.00 C ATOM 154 C ASP A 14 2.756 -10.961 -5.941 1.00 0.00 C ATOM 155 O ASP A 14 2.577 -9.889 -5.364 1.00 0.00 O ATOM 156 CB ASP A 14 4.989 -11.162 -7.053 1.00 0.00 C ATOM 157 CG ASP A 14 4.180 -10.837 -8.293 1.00 0.00 C ATOM 158 OD1 ASP A 14 3.688 -11.782 -8.946 1.00 0.00 O ATOM 159 OD2 ASP A 14 4.039 -9.638 -8.611 1.00 0.00 O ATOM 0 H ASP A 14 4.241 -13.519 -6.848 1.00 0.00 H new ATOM 0 HA ASP A 14 4.600 -11.405 -4.954 1.00 0.00 H new ATOM 0 HB2 ASP A 14 5.537 -10.274 -6.737 1.00 0.00 H new ATOM 0 HB3 ASP A 14 5.729 -11.925 -7.295 1.00 0.00 H new ATOM 164 N GLU A 15 1.803 -11.583 -6.629 1.00 0.00 N ATOM 165 CA GLU A 15 0.461 -11.024 -6.748 1.00 0.00 C ATOM 166 C GLU A 15 -0.163 -10.810 -5.372 1.00 0.00 C ATOM 167 O GLU A 15 -1.147 -10.082 -5.231 1.00 0.00 O ATOM 168 CB GLU A 15 -0.427 -11.947 -7.586 1.00 0.00 C ATOM 169 CG GLU A 15 -0.879 -13.193 -6.845 1.00 0.00 C ATOM 170 CD GLU A 15 -1.223 -14.336 -7.780 1.00 0.00 C ATOM 171 OE1 GLU A 15 -0.313 -15.123 -8.114 1.00 0.00 O ATOM 172 OE2 GLU A 15 -2.402 -14.443 -8.179 1.00 0.00 O ATOM 0 H GLU A 15 1.935 -12.472 -7.111 1.00 0.00 H new ATOM 0 HA GLU A 15 0.540 -10.058 -7.246 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.305 -11.392 -7.915 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.117 -12.245 -8.483 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.091 -13.511 -6.163 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.750 -12.953 -6.235 1.00 0.00 H new ATOM 179 N LEU A 16 0.414 -11.450 -4.361 1.00 0.00 N ATOM 180 CA LEU A 16 -0.086 -11.330 -2.996 1.00 0.00 C ATOM 181 C LEU A 16 0.927 -10.615 -2.106 1.00 0.00 C ATOM 182 O LEU A 16 0.947 -10.810 -0.891 1.00 0.00 O ATOM 183 CB LEU A 16 -0.396 -12.715 -2.423 1.00 0.00 C ATOM 184 CG LEU A 16 -1.622 -13.421 -3.002 1.00 0.00 C ATOM 185 CD1 LEU A 16 -1.633 -14.888 -2.600 1.00 0.00 C ATOM 186 CD2 LEU A 16 -2.900 -12.732 -2.544 1.00 0.00 C ATOM 0 H LEU A 16 1.228 -12.057 -4.461 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.002 -10.739 -3.021 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.474 -13.354 -2.579 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.532 -12.619 -1.346 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.571 -13.363 -4.089 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.513 -15.374 -3.021 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.734 -15.375 -2.977 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.660 -14.967 -1.513 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -3.763 -13.248 -2.966 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -2.958 -12.758 -1.456 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -2.896 -11.696 -2.882 1.00 0.00 H new ATOM 198 N LEU A 17 1.761 -9.784 -2.720 1.00 0.00 N ATOM 199 CA LEU A 17 2.774 -9.036 -1.983 1.00 0.00 C ATOM 200 C LEU A 17 2.821 -7.583 -2.445 1.00 0.00 C ATOM 201 O LEU A 17 2.517 -7.276 -3.598 1.00 0.00 O ATOM 202 CB LEU A 17 4.148 -9.685 -2.166 1.00 0.00 C ATOM 203 CG LEU A 17 4.287 -11.118 -1.651 1.00 0.00 C ATOM 204 CD1 LEU A 17 5.616 -11.714 -2.085 1.00 0.00 C ATOM 205 CD2 LEU A 17 4.153 -11.155 -0.136 1.00 0.00 C ATOM 0 H LEU A 17 1.756 -9.611 -3.725 1.00 0.00 H new ATOM 0 HA LEU A 17 2.507 -9.054 -0.926 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.393 -9.676 -3.228 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.890 -9.066 -1.663 1.00 0.00 H new ATOM 0 HG LEU A 17 3.485 -11.718 -2.081 1.00 0.00 H new ATOM 0 HD11 LEU A 17 5.697 -12.734 -1.709 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.673 -11.723 -3.173 1.00 0.00 H new ATOM 0 HD13 LEU A 17 6.432 -11.113 -1.684 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.254 -12.183 0.213 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.933 -10.540 0.313 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.175 -10.769 0.152 1.00 0.00 H new ATOM 217 N CYS A 18 3.205 -6.691 -1.537 1.00 0.00 N ATOM 218 CA CYS A 18 3.293 -5.270 -1.850 1.00 0.00 C ATOM 219 C CYS A 18 4.659 -4.927 -2.437 1.00 0.00 C ATOM 220 O CYS A 18 5.576 -5.749 -2.428 1.00 0.00 O ATOM 221 CB CYS A 18 3.041 -4.434 -0.594 1.00 0.00 C ATOM 222 SG CYS A 18 4.371 -4.536 0.647 1.00 0.00 S ATOM 0 H CYS A 18 3.460 -6.928 -0.578 1.00 0.00 H new ATOM 0 HA CYS A 18 2.529 -5.038 -2.592 1.00 0.00 H new ATOM 0 HB2 CYS A 18 2.909 -3.392 -0.885 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.106 -4.758 -0.136 1.00 0.00 H new ATOM 227 N LEU A 19 4.787 -3.707 -2.948 1.00 0.00 N ATOM 228 CA LEU A 19 6.040 -3.253 -3.540 1.00 0.00 C ATOM 229 C LEU A 19 6.800 -2.344 -2.578 1.00 0.00 C ATOM 230 O LEU A 19 7.485 -1.412 -2.999 1.00 0.00 O ATOM 231 CB LEU A 19 5.770 -2.513 -4.851 1.00 0.00 C ATOM 232 CG LEU A 19 4.909 -3.255 -5.874 1.00 0.00 C ATOM 233 CD1 LEU A 19 4.436 -2.305 -6.963 1.00 0.00 C ATOM 234 CD2 LEU A 19 5.681 -4.418 -6.478 1.00 0.00 C ATOM 0 H LEU A 19 4.038 -3.015 -2.964 1.00 0.00 H new ATOM 0 HA LEU A 19 6.654 -4.130 -3.745 1.00 0.00 H new ATOM 0 HB2 LEU A 19 5.285 -1.565 -4.617 1.00 0.00 H new ATOM 0 HB3 LEU A 19 6.727 -2.276 -5.315 1.00 0.00 H new ATOM 0 HG LEU A 19 4.033 -3.653 -5.362 1.00 0.00 H new ATOM 0 HD11 LEU A 19 3.825 -2.851 -7.682 1.00 0.00 H new ATOM 0 HD12 LEU A 19 3.844 -1.506 -6.517 1.00 0.00 H new ATOM 0 HD13 LEU A 19 5.299 -1.877 -7.472 1.00 0.00 H new ATOM 0 HD21 LEU A 19 5.052 -4.934 -7.204 1.00 0.00 H new ATOM 0 HD22 LEU A 19 6.575 -4.042 -6.975 1.00 0.00 H new ATOM 0 HD23 LEU A 19 5.969 -5.112 -5.689 1.00 0.00 H new ATOM 246 N ILE A 20 6.675 -2.625 -1.285 1.00 0.00 N ATOM 247 CA ILE A 20 7.352 -1.835 -0.264 1.00 0.00 C ATOM 248 C ILE A 20 8.102 -2.730 0.717 1.00 0.00 C ATOM 249 O ILE A 20 9.332 -2.783 0.710 1.00 0.00 O ATOM 250 CB ILE A 20 6.358 -0.955 0.518 1.00 0.00 C ATOM 251 CG1 ILE A 20 5.781 0.133 -0.390 1.00 0.00 C ATOM 252 CG2 ILE A 20 7.038 -0.337 1.730 1.00 0.00 C ATOM 253 CD1 ILE A 20 4.546 0.799 0.174 1.00 0.00 C ATOM 0 H ILE A 20 6.112 -3.393 -0.920 1.00 0.00 H new ATOM 0 HA ILE A 20 8.064 -1.193 -0.783 1.00 0.00 H new ATOM 0 HB ILE A 20 5.537 -1.582 0.867 1.00 0.00 H new ATOM 0 HG12 ILE A 20 6.544 0.891 -0.565 1.00 0.00 H new ATOM 0 HG13 ILE A 20 5.538 -0.305 -1.358 1.00 0.00 H new ATOM 0 HG21 ILE A 20 6.323 0.282 2.272 1.00 0.00 H new ATOM 0 HG22 ILE A 20 7.403 -1.128 2.385 1.00 0.00 H new ATOM 0 HG23 ILE A 20 7.876 0.279 1.403 1.00 0.00 H new ATOM 0 HD11 ILE A 20 4.192 1.559 -0.523 1.00 0.00 H new ATOM 0 HD12 ILE A 20 3.766 0.052 0.323 1.00 0.00 H new ATOM 0 HD13 ILE A 20 4.788 1.266 1.128 1.00 0.00 H new ATOM 265 N CYS A 21 7.353 -3.434 1.558 1.00 0.00 N ATOM 266 CA CYS A 21 7.945 -4.330 2.544 1.00 0.00 C ATOM 267 C CYS A 21 7.834 -5.784 2.095 1.00 0.00 C ATOM 268 O CYS A 21 8.281 -6.696 2.791 1.00 0.00 O ATOM 269 CB CYS A 21 7.263 -4.151 3.902 1.00 0.00 C ATOM 270 SG CYS A 21 5.595 -4.879 3.997 1.00 0.00 S ATOM 0 H CYS A 21 6.334 -3.401 1.577 1.00 0.00 H new ATOM 0 HA CYS A 21 9.001 -4.077 2.639 1.00 0.00 H new ATOM 0 HB2 CYS A 21 7.889 -4.601 4.673 1.00 0.00 H new ATOM 0 HB3 CYS A 21 7.197 -3.086 4.126 1.00 0.00 H new ATOM 275 N LYS A 22 7.237 -5.992 0.927 1.00 0.00 N ATOM 276 CA LYS A 22 7.067 -7.334 0.381 1.00 0.00 C ATOM 277 C LYS A 22 6.449 -8.268 1.417 1.00 0.00 C ATOM 278 O LYS A 22 6.999 -9.328 1.718 1.00 0.00 O ATOM 279 CB LYS A 22 8.415 -7.891 -0.083 1.00 0.00 C ATOM 280 CG LYS A 22 9.176 -6.953 -1.005 1.00 0.00 C ATOM 281 CD LYS A 22 8.489 -6.818 -2.353 1.00 0.00 C ATOM 282 CE LYS A 22 8.962 -7.884 -3.329 1.00 0.00 C ATOM 283 NZ LYS A 22 8.883 -7.416 -4.741 1.00 0.00 N ATOM 0 H LYS A 22 6.862 -5.248 0.339 1.00 0.00 H new ATOM 0 HA LYS A 22 6.393 -7.270 -0.473 1.00 0.00 H new ATOM 0 HB2 LYS A 22 9.030 -8.106 0.791 1.00 0.00 H new ATOM 0 HB3 LYS A 22 8.250 -8.838 -0.597 1.00 0.00 H new ATOM 0 HG2 LYS A 22 9.260 -5.971 -0.538 1.00 0.00 H new ATOM 0 HG3 LYS A 22 10.190 -7.326 -1.148 1.00 0.00 H new ATOM 0 HD2 LYS A 22 7.410 -6.896 -2.222 1.00 0.00 H new ATOM 0 HD3 LYS A 22 8.689 -5.830 -2.767 1.00 0.00 H new ATOM 0 HE2 LYS A 22 9.990 -8.161 -3.095 1.00 0.00 H new ATOM 0 HE3 LYS A 22 8.355 -8.781 -3.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 9.214 -8.170 -5.376 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 7.898 -7.176 -4.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 9.482 -6.574 -4.862 1.00 0.00 H new ATOM 297 N ASP A 23 5.304 -7.869 1.958 1.00 0.00 N ATOM 298 CA ASP A 23 4.608 -8.672 2.958 1.00 0.00 C ATOM 299 C ASP A 23 3.124 -8.787 2.627 1.00 0.00 C ATOM 300 O ASP A 23 2.513 -7.840 2.129 1.00 0.00 O ATOM 301 CB ASP A 23 4.787 -8.059 4.348 1.00 0.00 C ATOM 302 CG ASP A 23 4.466 -9.041 5.458 1.00 0.00 C ATOM 303 OD1 ASP A 23 4.539 -10.262 5.209 1.00 0.00 O ATOM 304 OD2 ASP A 23 4.142 -8.587 6.576 1.00 0.00 O ATOM 0 H ASP A 23 4.837 -6.994 1.721 1.00 0.00 H new ATOM 0 HA ASP A 23 5.041 -9.672 2.951 1.00 0.00 H new ATOM 0 HB2 ASP A 23 5.814 -7.712 4.460 1.00 0.00 H new ATOM 0 HB3 ASP A 23 4.143 -7.185 4.442 1.00 0.00 H new ATOM 309 N ILE A 24 2.550 -9.953 2.904 1.00 0.00 N ATOM 310 CA ILE A 24 1.138 -10.191 2.636 1.00 0.00 C ATOM 311 C ILE A 24 0.286 -9.004 3.074 1.00 0.00 C ATOM 312 O ILE A 24 0.379 -8.548 4.214 1.00 0.00 O ATOM 313 CB ILE A 24 0.635 -11.460 3.348 1.00 0.00 C ATOM 314 CG1 ILE A 24 1.465 -12.673 2.923 1.00 0.00 C ATOM 315 CG2 ILE A 24 -0.839 -11.689 3.048 1.00 0.00 C ATOM 316 CD1 ILE A 24 2.678 -12.910 3.796 1.00 0.00 C ATOM 0 H ILE A 24 3.041 -10.747 3.314 1.00 0.00 H new ATOM 0 HA ILE A 24 1.041 -10.326 1.559 1.00 0.00 H new ATOM 0 HB ILE A 24 0.749 -11.323 4.423 1.00 0.00 H new ATOM 0 HG12 ILE A 24 0.833 -13.561 2.944 1.00 0.00 H new ATOM 0 HG13 ILE A 24 1.790 -12.537 1.892 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -1.179 -12.590 3.559 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -1.418 -10.834 3.396 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -0.977 -11.807 1.973 1.00 0.00 H new ATOM 0 HD11 ILE A 24 3.219 -13.785 3.437 1.00 0.00 H new ATOM 0 HD12 ILE A 24 3.331 -12.038 3.756 1.00 0.00 H new ATOM 0 HD13 ILE A 24 2.359 -13.078 4.825 1.00 0.00 H new ATOM 328 N MET A 25 -0.544 -8.509 2.162 1.00 0.00 N ATOM 329 CA MET A 25 -1.414 -7.377 2.456 1.00 0.00 C ATOM 330 C MET A 25 -2.813 -7.851 2.836 1.00 0.00 C ATOM 331 O MET A 25 -3.572 -8.323 1.989 1.00 0.00 O ATOM 332 CB MET A 25 -1.491 -6.439 1.250 1.00 0.00 C ATOM 333 CG MET A 25 -0.150 -6.205 0.575 1.00 0.00 C ATOM 334 SD MET A 25 -0.319 -5.678 -1.142 1.00 0.00 S ATOM 335 CE MET A 25 -0.839 -7.207 -1.916 1.00 0.00 C ATOM 0 H MET A 25 -0.632 -8.874 1.214 1.00 0.00 H new ATOM 0 HA MET A 25 -0.991 -6.836 3.302 1.00 0.00 H new ATOM 0 HB2 MET A 25 -2.188 -6.854 0.521 1.00 0.00 H new ATOM 0 HB3 MET A 25 -1.899 -5.481 1.571 1.00 0.00 H new ATOM 0 HG2 MET A 25 0.405 -5.449 1.130 1.00 0.00 H new ATOM 0 HG3 MET A 25 0.437 -7.123 0.613 1.00 0.00 H new ATOM 0 HE1 MET A 25 -0.647 -7.156 -2.988 1.00 0.00 H new ATOM 0 HE2 MET A 25 -0.282 -8.040 -1.487 1.00 0.00 H new ATOM 0 HE3 MET A 25 -1.905 -7.357 -1.745 1.00 0.00 H new ATOM 345 N THR A 26 -3.150 -7.721 4.116 1.00 0.00 N ATOM 346 CA THR A 26 -4.457 -8.138 4.608 1.00 0.00 C ATOM 347 C THR A 26 -5.579 -7.488 3.807 1.00 0.00 C ATOM 348 O THR A 26 -6.572 -8.136 3.472 1.00 0.00 O ATOM 349 CB THR A 26 -4.634 -7.786 6.097 1.00 0.00 C ATOM 350 OG1 THR A 26 -5.916 -8.230 6.556 1.00 0.00 O ATOM 351 CG2 THR A 26 -4.503 -6.286 6.319 1.00 0.00 C ATOM 0 H THR A 26 -2.536 -7.330 4.830 1.00 0.00 H new ATOM 0 HA THR A 26 -4.510 -9.220 4.489 1.00 0.00 H new ATOM 0 HB THR A 26 -3.850 -8.291 6.662 1.00 0.00 H new ATOM 0 HG1 THR A 26 -6.020 -8.004 7.504 1.00 0.00 H new ATOM 0 HG21 THR A 26 -4.632 -6.062 7.378 1.00 0.00 H new ATOM 0 HG22 THR A 26 -3.516 -5.955 5.996 1.00 0.00 H new ATOM 0 HG23 THR A 26 -5.267 -5.765 5.743 1.00 0.00 H new ATOM 359 N ASP A 27 -5.415 -6.206 3.501 1.00 0.00 N ATOM 360 CA ASP A 27 -6.415 -5.469 2.737 1.00 0.00 C ATOM 361 C ASP A 27 -5.785 -4.809 1.514 1.00 0.00 C ATOM 362 O ASP A 27 -5.548 -3.602 1.501 1.00 0.00 O ATOM 363 CB ASP A 27 -7.082 -4.410 3.616 1.00 0.00 C ATOM 364 CG ASP A 27 -8.246 -4.968 4.412 1.00 0.00 C ATOM 365 OD1 ASP A 27 -8.978 -5.823 3.871 1.00 0.00 O ATOM 366 OD2 ASP A 27 -8.425 -4.549 5.575 1.00 0.00 O ATOM 0 H ASP A 27 -4.600 -5.656 3.770 1.00 0.00 H new ATOM 0 HA ASP A 27 -7.172 -6.177 2.398 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -6.344 -3.993 4.301 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -7.434 -3.591 2.989 1.00 0.00 H new ATOM 371 N ALA A 28 -5.516 -5.610 0.489 1.00 0.00 N ATOM 372 CA ALA A 28 -4.915 -5.104 -0.739 1.00 0.00 C ATOM 373 C ALA A 28 -5.495 -3.745 -1.115 1.00 0.00 C ATOM 374 O ALA A 28 -6.640 -3.648 -1.558 1.00 0.00 O ATOM 375 CB ALA A 28 -5.115 -6.098 -1.874 1.00 0.00 C ATOM 0 H ALA A 28 -5.705 -6.612 0.484 1.00 0.00 H new ATOM 0 HA ALA A 28 -3.846 -4.978 -0.566 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -4.661 -5.707 -2.785 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -4.646 -7.047 -1.614 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -6.181 -6.253 -2.038 1.00 0.00 H new ATOM 381 N VAL A 29 -4.699 -2.696 -0.935 1.00 0.00 N ATOM 382 CA VAL A 29 -5.134 -1.342 -1.255 1.00 0.00 C ATOM 383 C VAL A 29 -4.596 -0.898 -2.611 1.00 0.00 C ATOM 384 O VAL A 29 -3.384 -0.803 -2.809 1.00 0.00 O ATOM 385 CB VAL A 29 -4.680 -0.336 -0.180 1.00 0.00 C ATOM 386 CG1 VAL A 29 -5.435 -0.568 1.120 1.00 0.00 C ATOM 387 CG2 VAL A 29 -3.177 -0.436 0.040 1.00 0.00 C ATOM 0 H VAL A 29 -3.749 -2.758 -0.569 1.00 0.00 H new ATOM 0 HA VAL A 29 -6.223 -1.360 -1.287 1.00 0.00 H new ATOM 0 HB VAL A 29 -4.907 0.671 -0.529 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -5.101 0.151 1.868 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -6.504 -0.443 0.947 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -5.241 -1.579 1.478 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -2.872 0.281 0.802 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -2.924 -1.444 0.368 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -2.657 -0.217 -0.893 1.00 0.00 H new ATOM 397 N VAL A 30 -5.503 -0.625 -3.542 1.00 0.00 N ATOM 398 CA VAL A 30 -5.120 -0.189 -4.880 1.00 0.00 C ATOM 399 C VAL A 30 -5.335 1.311 -5.052 1.00 0.00 C ATOM 400 O VAL A 30 -6.464 1.797 -4.991 1.00 0.00 O ATOM 401 CB VAL A 30 -5.916 -0.938 -5.964 1.00 0.00 C ATOM 402 CG1 VAL A 30 -7.406 -0.897 -5.658 1.00 0.00 C ATOM 403 CG2 VAL A 30 -5.630 -0.349 -7.337 1.00 0.00 C ATOM 0 H VAL A 30 -6.510 -0.698 -3.395 1.00 0.00 H new ATOM 0 HA VAL A 30 -4.060 -0.417 -4.996 1.00 0.00 H new ATOM 0 HB VAL A 30 -5.599 -1.981 -5.967 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -7.952 -1.432 -6.435 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -7.592 -1.369 -4.693 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -7.742 0.139 -5.626 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -6.201 -0.890 -8.091 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -5.918 0.702 -7.349 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -4.566 -0.436 -7.556 1.00 0.00 H new ATOM 413 N ILE A 31 -4.244 2.038 -5.266 1.00 0.00 N ATOM 414 CA ILE A 31 -4.314 3.482 -5.449 1.00 0.00 C ATOM 415 C ILE A 31 -4.928 3.837 -6.799 1.00 0.00 C ATOM 416 O ILE A 31 -4.610 3.245 -7.829 1.00 0.00 O ATOM 417 CB ILE A 31 -2.921 4.131 -5.345 1.00 0.00 C ATOM 418 CG1 ILE A 31 -3.046 5.591 -4.907 1.00 0.00 C ATOM 419 CG2 ILE A 31 -2.191 4.033 -6.677 1.00 0.00 C ATOM 420 CD1 ILE A 31 -1.720 6.233 -4.558 1.00 0.00 C ATOM 0 H ILE A 31 -3.302 1.651 -5.317 1.00 0.00 H new ATOM 0 HA ILE A 31 -4.948 3.870 -4.651 1.00 0.00 H new ATOM 0 HB ILE A 31 -2.341 3.594 -4.594 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -3.518 6.163 -5.706 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -3.707 5.647 -4.042 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -1.208 4.496 -6.588 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -2.075 2.985 -6.952 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -2.766 4.548 -7.446 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -1.885 7.267 -4.256 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -1.255 5.685 -3.738 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -1.064 6.209 -5.428 1.00 0.00 H new ATOM 432 N PRO A 32 -5.832 4.829 -6.795 1.00 0.00 N ATOM 433 CA PRO A 32 -6.508 5.288 -8.011 1.00 0.00 C ATOM 434 C PRO A 32 -5.564 6.018 -8.961 1.00 0.00 C ATOM 435 O PRO A 32 -5.530 5.735 -10.159 1.00 0.00 O ATOM 436 CB PRO A 32 -7.580 6.245 -7.482 1.00 0.00 C ATOM 437 CG PRO A 32 -7.046 6.727 -6.177 1.00 0.00 C ATOM 438 CD PRO A 32 -6.260 5.581 -5.603 1.00 0.00 C ATOM 0 HA PRO A 32 -6.908 4.457 -8.592 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -7.747 7.073 -8.171 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -8.536 5.737 -7.355 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -6.414 7.604 -6.314 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -7.855 7.019 -5.508 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -5.407 5.930 -5.021 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -6.870 4.968 -4.939 1.00 0.00 H new ATOM 446 N CYS A 33 -4.798 6.959 -8.418 1.00 0.00 N ATOM 447 CA CYS A 33 -3.852 7.730 -9.215 1.00 0.00 C ATOM 448 C CYS A 33 -3.319 6.901 -10.380 1.00 0.00 C ATOM 449 O CYS A 33 -3.378 7.322 -11.535 1.00 0.00 O ATOM 450 CB CYS A 33 -2.691 8.212 -8.344 1.00 0.00 C ATOM 451 SG CYS A 33 -1.826 6.877 -7.456 1.00 0.00 S ATOM 0 H CYS A 33 -4.814 7.206 -7.428 1.00 0.00 H new ATOM 0 HA CYS A 33 -4.377 8.596 -9.618 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.974 8.740 -8.972 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.069 8.932 -7.618 1.00 0.00 H new ATOM 456 N CYS A 34 -2.799 5.718 -10.067 1.00 0.00 N ATOM 457 CA CYS A 34 -2.254 4.828 -11.085 1.00 0.00 C ATOM 458 C CYS A 34 -2.726 3.394 -10.862 1.00 0.00 C ATOM 459 O CYS A 34 -3.292 2.769 -11.758 1.00 0.00 O ATOM 460 CB CYS A 34 -0.725 4.882 -11.074 1.00 0.00 C ATOM 461 SG CYS A 34 0.017 4.593 -9.436 1.00 0.00 S ATOM 0 H CYS A 34 -2.744 5.354 -9.116 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.615 5.164 -12.057 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.341 4.138 -11.772 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.404 5.857 -11.440 1.00 0.00 H new ATOM 466 N GLY A 35 -2.487 2.878 -9.660 1.00 0.00 N ATOM 467 CA GLY A 35 -2.893 1.522 -9.340 1.00 0.00 C ATOM 468 C GLY A 35 -1.745 0.680 -8.820 1.00 0.00 C ATOM 469 O GLY A 35 -0.995 0.093 -9.598 1.00 0.00 O ATOM 0 H GLY A 35 -2.019 3.375 -8.902 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -3.686 1.550 -8.593 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -3.310 1.051 -10.230 1.00 0.00 H new ATOM 473 N ASN A 36 -1.607 0.623 -7.500 1.00 0.00 N ATOM 474 CA ASN A 36 -0.540 -0.152 -6.875 1.00 0.00 C ATOM 475 C ASN A 36 -1.048 -0.873 -5.631 1.00 0.00 C ATOM 476 O ASN A 36 -1.898 -0.357 -4.905 1.00 0.00 O ATOM 477 CB ASN A 36 0.632 0.761 -6.508 1.00 0.00 C ATOM 478 CG ASN A 36 0.740 1.963 -7.426 1.00 0.00 C ATOM 479 OD1 ASN A 36 0.466 1.871 -8.623 1.00 0.00 O ATOM 480 ND2 ASN A 36 1.141 3.099 -6.868 1.00 0.00 N ATOM 0 H ASN A 36 -2.220 1.104 -6.842 1.00 0.00 H new ATOM 0 HA ASN A 36 -0.199 -0.900 -7.591 1.00 0.00 H new ATOM 0 HB2 ASN A 36 0.514 1.102 -5.480 1.00 0.00 H new ATOM 0 HB3 ASN A 36 1.560 0.191 -6.550 1.00 0.00 H new ATOM 0 HD21 ASN A 36 1.233 3.942 -7.436 1.00 0.00 H new ATOM 0 HD22 ASN A 36 1.357 3.129 -5.872 1.00 0.00 H new ATOM 487 N SER A 37 -0.521 -2.069 -5.391 1.00 0.00 N ATOM 488 CA SER A 37 -0.922 -2.863 -4.236 1.00 0.00 C ATOM 489 C SER A 37 0.007 -2.612 -3.053 1.00 0.00 C ATOM 490 O SER A 37 1.229 -2.721 -3.175 1.00 0.00 O ATOM 491 CB SER A 37 -0.925 -4.351 -4.589 1.00 0.00 C ATOM 492 OG SER A 37 0.395 -4.863 -4.652 1.00 0.00 O ATOM 0 H SER A 37 0.185 -2.510 -5.981 1.00 0.00 H new ATOM 0 HA SER A 37 -1.931 -2.561 -3.953 1.00 0.00 H new ATOM 0 HB2 SER A 37 -1.498 -4.904 -3.844 1.00 0.00 H new ATOM 0 HB3 SER A 37 -1.422 -4.500 -5.548 1.00 0.00 H new ATOM 0 HG SER A 37 1.018 -4.211 -4.268 1.00 0.00 H new ATOM 498 N TYR A 38 -0.578 -2.275 -1.909 1.00 0.00 N ATOM 499 CA TYR A 38 0.198 -2.005 -0.704 1.00 0.00 C ATOM 500 C TYR A 38 -0.540 -2.493 0.539 1.00 0.00 C ATOM 501 O TYR A 38 -1.754 -2.698 0.514 1.00 0.00 O ATOM 502 CB TYR A 38 0.488 -0.508 -0.584 1.00 0.00 C ATOM 503 CG TYR A 38 1.313 0.042 -1.726 1.00 0.00 C ATOM 504 CD1 TYR A 38 2.557 -0.496 -2.032 1.00 0.00 C ATOM 505 CD2 TYR A 38 0.848 1.099 -2.499 1.00 0.00 C ATOM 506 CE1 TYR A 38 3.314 0.005 -3.073 1.00 0.00 C ATOM 507 CE2 TYR A 38 1.598 1.604 -3.543 1.00 0.00 C ATOM 508 CZ TYR A 38 2.830 1.055 -3.826 1.00 0.00 C ATOM 509 OH TYR A 38 3.581 1.555 -4.866 1.00 0.00 O ATOM 0 H TYR A 38 -1.587 -2.182 -1.791 1.00 0.00 H new ATOM 0 HA TYR A 38 1.141 -2.546 -0.780 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -0.457 0.034 -0.535 1.00 0.00 H new ATOM 0 HB3 TYR A 38 1.011 -0.322 0.354 1.00 0.00 H new ATOM 0 HD1 TYR A 38 2.938 -1.319 -1.446 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -0.116 1.533 -2.280 1.00 0.00 H new ATOM 0 HE1 TYR A 38 4.280 -0.423 -3.296 1.00 0.00 H new ATOM 0 HE2 TYR A 38 1.221 2.425 -4.135 1.00 0.00 H new ATOM 0 HH TYR A 38 3.090 2.280 -5.305 1.00 0.00 H new ATOM 519 N CYS A 39 0.202 -2.676 1.626 1.00 0.00 N ATOM 520 CA CYS A 39 -0.379 -3.139 2.881 1.00 0.00 C ATOM 521 C CYS A 39 -1.223 -2.044 3.525 1.00 0.00 C ATOM 522 O CYS A 39 -0.840 -0.874 3.533 1.00 0.00 O ATOM 523 CB CYS A 39 0.723 -3.583 3.844 1.00 0.00 C ATOM 524 SG CYS A 39 1.865 -4.820 3.148 1.00 0.00 S ATOM 0 H CYS A 39 1.208 -2.511 1.663 1.00 0.00 H new ATOM 0 HA CYS A 39 -1.025 -3.990 2.662 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.296 -2.708 4.152 1.00 0.00 H new ATOM 0 HB3 CYS A 39 0.262 -3.994 4.742 1.00 0.00 H new ATOM 529 N ASP A 40 -2.373 -2.433 4.065 1.00 0.00 N ATOM 530 CA ASP A 40 -3.272 -1.485 4.714 1.00 0.00 C ATOM 531 C ASP A 40 -2.485 -0.434 5.492 1.00 0.00 C ATOM 532 O ASP A 40 -2.927 0.705 5.636 1.00 0.00 O ATOM 533 CB ASP A 40 -4.231 -2.219 5.653 1.00 0.00 C ATOM 534 CG ASP A 40 -4.659 -1.363 6.828 1.00 0.00 C ATOM 535 OD1 ASP A 40 -5.255 -0.291 6.596 1.00 0.00 O ATOM 536 OD2 ASP A 40 -4.400 -1.767 7.981 1.00 0.00 O ATOM 0 H ASP A 40 -2.705 -3.398 4.066 1.00 0.00 H new ATOM 0 HA ASP A 40 -3.849 -0.981 3.939 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -5.113 -2.532 5.095 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -3.750 -3.125 6.023 1.00 0.00 H new ATOM 541 N GLU A 41 -1.317 -0.827 5.992 1.00 0.00 N ATOM 542 CA GLU A 41 -0.470 0.080 6.756 1.00 0.00 C ATOM 543 C GLU A 41 0.583 0.727 5.860 1.00 0.00 C ATOM 544 O GLU A 41 0.813 1.935 5.924 1.00 0.00 O ATOM 545 CB GLU A 41 0.211 -0.667 7.904 1.00 0.00 C ATOM 546 CG GLU A 41 1.037 -1.859 7.450 1.00 0.00 C ATOM 547 CD GLU A 41 1.828 -2.486 8.581 1.00 0.00 C ATOM 548 OE1 GLU A 41 1.261 -2.647 9.682 1.00 0.00 O ATOM 549 OE2 GLU A 41 3.013 -2.815 8.366 1.00 0.00 O ATOM 0 H GLU A 41 -0.937 -1.767 5.881 1.00 0.00 H new ATOM 0 HA GLU A 41 -1.103 0.865 7.168 1.00 0.00 H new ATOM 0 HB2 GLU A 41 0.855 0.026 8.445 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -0.550 -1.009 8.606 1.00 0.00 H new ATOM 0 HG2 GLU A 41 0.377 -2.609 7.014 1.00 0.00 H new ATOM 0 HG3 GLU A 41 1.723 -1.543 6.664 1.00 0.00 H new ATOM 556 N CYS A 42 1.221 -0.088 5.025 1.00 0.00 N ATOM 557 CA CYS A 42 2.251 0.402 4.117 1.00 0.00 C ATOM 558 C CYS A 42 1.821 1.714 3.465 1.00 0.00 C ATOM 559 O CYS A 42 2.470 2.746 3.638 1.00 0.00 O ATOM 560 CB CYS A 42 2.549 -0.642 3.039 1.00 0.00 C ATOM 561 SG CYS A 42 3.884 -1.802 3.477 1.00 0.00 S ATOM 0 H CYS A 42 1.042 -1.090 4.959 1.00 0.00 H new ATOM 0 HA CYS A 42 3.156 0.584 4.697 1.00 0.00 H new ATOM 0 HB2 CYS A 42 1.641 -1.210 2.837 1.00 0.00 H new ATOM 0 HB3 CYS A 42 2.816 -0.129 2.115 1.00 0.00 H new ATOM 566 N ILE A 43 0.726 1.664 2.715 1.00 0.00 N ATOM 567 CA ILE A 43 0.210 2.847 2.039 1.00 0.00 C ATOM 568 C ILE A 43 -0.185 3.926 3.041 1.00 0.00 C ATOM 569 O ILE A 43 -0.157 5.116 2.730 1.00 0.00 O ATOM 570 CB ILE A 43 -1.010 2.507 1.162 1.00 0.00 C ATOM 571 CG1 ILE A 43 -1.382 3.702 0.282 1.00 0.00 C ATOM 572 CG2 ILE A 43 -2.189 2.095 2.030 1.00 0.00 C ATOM 573 CD1 ILE A 43 -0.361 4.004 -0.792 1.00 0.00 C ATOM 0 H ILE A 43 0.179 0.817 2.560 1.00 0.00 H new ATOM 0 HA ILE A 43 1.013 3.221 1.403 1.00 0.00 H new ATOM 0 HB ILE A 43 -0.751 1.669 0.515 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -2.346 3.510 -0.189 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -1.505 4.583 0.913 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -3.043 1.858 1.395 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -1.919 1.218 2.618 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -2.451 2.914 2.700 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -0.691 4.863 -1.377 1.00 0.00 H new ATOM 0 HD12 ILE A 43 0.600 4.228 -0.328 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -0.255 3.139 -1.446 1.00 0.00 H new ATOM 585 N ARG A 44 -0.549 3.501 4.247 1.00 0.00 N ATOM 586 CA ARG A 44 -0.948 4.431 5.297 1.00 0.00 C ATOM 587 C ARG A 44 0.235 5.284 5.745 1.00 0.00 C ATOM 588 O ARG A 44 0.112 6.497 5.913 1.00 0.00 O ATOM 589 CB ARG A 44 -1.523 3.668 6.492 1.00 0.00 C ATOM 590 CG ARG A 44 -2.309 4.545 7.453 1.00 0.00 C ATOM 591 CD ARG A 44 -1.389 5.257 8.434 1.00 0.00 C ATOM 592 NE ARG A 44 -2.138 5.958 9.473 1.00 0.00 N ATOM 593 CZ ARG A 44 -2.871 7.042 9.246 1.00 0.00 C ATOM 594 NH1 ARG A 44 -2.955 7.545 8.023 1.00 0.00 N ATOM 595 NH2 ARG A 44 -3.524 7.625 10.245 1.00 0.00 N ATOM 0 H ARG A 44 -0.576 2.519 4.521 1.00 0.00 H new ATOM 0 HA ARG A 44 -1.716 5.090 4.892 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -2.172 2.872 6.126 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -0.707 3.190 7.034 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -2.883 5.281 6.890 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -3.026 3.934 8.002 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -0.720 4.531 8.896 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -0.764 5.969 7.894 1.00 0.00 H new ATOM 0 HE ARG A 44 -2.096 5.595 10.425 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -2.456 7.100 7.253 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -3.519 8.378 7.852 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -3.463 7.240 11.188 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -4.087 8.457 10.069 1.00 0.00 H new ATOM 609 N THR A 45 1.383 4.640 5.939 1.00 0.00 N ATOM 610 CA THR A 45 2.586 5.339 6.371 1.00 0.00 C ATOM 611 C THR A 45 3.216 6.113 5.217 1.00 0.00 C ATOM 612 O THR A 45 3.430 7.321 5.311 1.00 0.00 O ATOM 613 CB THR A 45 3.628 4.361 6.946 1.00 0.00 C ATOM 614 OG1 THR A 45 3.050 3.606 8.018 1.00 0.00 O ATOM 615 CG2 THR A 45 4.853 5.109 7.449 1.00 0.00 C ATOM 0 H THR A 45 1.504 3.636 5.804 1.00 0.00 H new ATOM 0 HA THR A 45 2.283 6.037 7.152 1.00 0.00 H new ATOM 0 HB THR A 45 3.938 3.684 6.150 1.00 0.00 H new ATOM 0 HG1 THR A 45 3.717 2.985 8.378 1.00 0.00 H new ATOM 0 HG21 THR A 45 5.575 4.397 7.850 1.00 0.00 H new ATOM 0 HG22 THR A 45 5.307 5.660 6.625 1.00 0.00 H new ATOM 0 HG23 THR A 45 4.557 5.807 8.233 1.00 0.00 H new ATOM 623 N ALA A 46 3.510 5.409 4.129 1.00 0.00 N ATOM 624 CA ALA A 46 4.112 6.030 2.957 1.00 0.00 C ATOM 625 C ALA A 46 3.596 7.452 2.762 1.00 0.00 C ATOM 626 O ALA A 46 4.366 8.412 2.781 1.00 0.00 O ATOM 627 CB ALA A 46 3.840 5.192 1.716 1.00 0.00 C ATOM 0 H ALA A 46 3.341 4.408 4.035 1.00 0.00 H new ATOM 0 HA ALA A 46 5.189 6.082 3.117 1.00 0.00 H new ATOM 0 HB1 ALA A 46 4.296 5.668 0.848 1.00 0.00 H new ATOM 0 HB2 ALA A 46 4.265 4.197 1.849 1.00 0.00 H new ATOM 0 HB3 ALA A 46 2.764 5.110 1.561 1.00 0.00 H new ATOM 633 N LEU A 47 2.287 7.579 2.575 1.00 0.00 N ATOM 634 CA LEU A 47 1.665 8.885 2.376 1.00 0.00 C ATOM 635 C LEU A 47 2.151 9.883 3.421 1.00 0.00 C ATOM 636 O LEU A 47 2.521 11.012 3.092 1.00 0.00 O ATOM 637 CB LEU A 47 0.142 8.761 2.440 1.00 0.00 C ATOM 638 CG LEU A 47 -0.545 8.256 1.171 1.00 0.00 C ATOM 639 CD1 LEU A 47 -1.948 7.760 1.484 1.00 0.00 C ATOM 640 CD2 LEU A 47 -0.588 9.352 0.115 1.00 0.00 C ATOM 0 H LEU A 47 1.635 6.795 2.557 1.00 0.00 H new ATOM 0 HA LEU A 47 1.952 9.251 1.390 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -0.113 8.089 3.259 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -0.272 9.738 2.689 1.00 0.00 H new ATOM 0 HG LEU A 47 0.034 7.421 0.776 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -2.421 7.405 0.569 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -1.893 6.944 2.204 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -2.537 8.575 1.904 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -1.080 8.975 -0.781 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -1.143 10.207 0.501 1.00 0.00 H new ATOM 0 HD23 LEU A 47 0.428 9.660 -0.132 1.00 0.00 H new ATOM 652 N LEU A 48 2.149 9.461 4.681 1.00 0.00 N ATOM 653 CA LEU A 48 2.592 10.319 5.775 1.00 0.00 C ATOM 654 C LEU A 48 4.086 10.604 5.673 1.00 0.00 C ATOM 655 O LEU A 48 4.501 11.754 5.538 1.00 0.00 O ATOM 656 CB LEU A 48 2.276 9.664 7.121 1.00 0.00 C ATOM 657 CG LEU A 48 0.838 9.182 7.313 1.00 0.00 C ATOM 658 CD1 LEU A 48 0.716 8.358 8.585 1.00 0.00 C ATOM 659 CD2 LEU A 48 -0.120 10.365 7.348 1.00 0.00 C ATOM 0 H LEU A 48 1.846 8.531 4.970 1.00 0.00 H new ATOM 0 HA LEU A 48 2.056 11.265 5.703 1.00 0.00 H new ATOM 0 HB2 LEU A 48 2.944 8.813 7.254 1.00 0.00 H new ATOM 0 HB3 LEU A 48 2.507 10.377 7.912 1.00 0.00 H new ATOM 0 HG LEU A 48 0.572 8.548 6.467 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -0.315 8.024 8.705 1.00 0.00 H new ATOM 0 HD12 LEU A 48 1.374 7.491 8.521 1.00 0.00 H new ATOM 0 HD13 LEU A 48 1.001 8.968 9.442 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -1.139 10.004 7.485 1.00 0.00 H new ATOM 0 HD22 LEU A 48 0.146 11.024 8.174 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -0.053 10.915 6.409 1.00 0.00 H new ATOM 671 N GLU A 49 4.891 9.547 5.737 1.00 0.00 N ATOM 672 CA GLU A 49 6.340 9.685 5.650 1.00 0.00 C ATOM 673 C GLU A 49 6.723 10.835 4.722 1.00 0.00 C ATOM 674 O GLU A 49 7.489 11.721 5.098 1.00 0.00 O ATOM 675 CB GLU A 49 6.970 8.382 5.153 1.00 0.00 C ATOM 676 CG GLU A 49 7.347 7.423 6.270 1.00 0.00 C ATOM 677 CD GLU A 49 8.086 6.200 5.764 1.00 0.00 C ATOM 678 OE1 GLU A 49 9.327 6.269 5.635 1.00 0.00 O ATOM 679 OE2 GLU A 49 7.426 5.174 5.498 1.00 0.00 O ATOM 0 H GLU A 49 4.564 8.587 5.849 1.00 0.00 H new ATOM 0 HA GLU A 49 6.719 9.905 6.648 1.00 0.00 H new ATOM 0 HB2 GLU A 49 6.272 7.885 4.479 1.00 0.00 H new ATOM 0 HB3 GLU A 49 7.861 8.618 4.572 1.00 0.00 H new ATOM 0 HG2 GLU A 49 7.970 7.944 6.997 1.00 0.00 H new ATOM 0 HG3 GLU A 49 6.444 7.107 6.793 1.00 0.00 H new ATOM 686 N SER A 50 6.185 10.809 3.508 1.00 0.00 N ATOM 687 CA SER A 50 6.472 11.846 2.522 1.00 0.00 C ATOM 688 C SER A 50 5.867 13.181 2.947 1.00 0.00 C ATOM 689 O SER A 50 4.715 13.244 3.375 1.00 0.00 O ATOM 690 CB SER A 50 5.931 11.441 1.150 1.00 0.00 C ATOM 691 OG SER A 50 5.891 12.550 0.269 1.00 0.00 O ATOM 0 H SER A 50 5.548 10.082 3.182 1.00 0.00 H new ATOM 0 HA SER A 50 7.554 11.961 2.457 1.00 0.00 H new ATOM 0 HB2 SER A 50 6.559 10.658 0.725 1.00 0.00 H new ATOM 0 HB3 SER A 50 4.930 11.023 1.259 1.00 0.00 H new ATOM 0 HG SER A 50 4.979 12.907 0.234 1.00 0.00 H new ATOM 697 N ASP A 51 6.653 14.245 2.823 1.00 0.00 N ATOM 698 CA ASP A 51 6.195 15.580 3.192 1.00 0.00 C ATOM 699 C ASP A 51 4.714 15.755 2.873 1.00 0.00 C ATOM 700 O ASP A 51 3.902 15.995 3.766 1.00 0.00 O ATOM 701 CB ASP A 51 7.017 16.644 2.461 1.00 0.00 C ATOM 702 CG ASP A 51 7.528 16.159 1.120 1.00 0.00 C ATOM 703 OD1 ASP A 51 6.696 15.794 0.262 1.00 0.00 O ATOM 704 OD2 ASP A 51 8.762 16.145 0.925 1.00 0.00 O ATOM 0 H ASP A 51 7.609 14.209 2.470 1.00 0.00 H new ATOM 0 HA ASP A 51 6.332 15.700 4.267 1.00 0.00 H new ATOM 0 HB2 ASP A 51 6.405 17.534 2.313 1.00 0.00 H new ATOM 0 HB3 ASP A 51 7.862 16.938 3.084 1.00 0.00 H new ATOM 709 N GLU A 52 4.371 15.633 1.595 1.00 0.00 N ATOM 710 CA GLU A 52 2.987 15.780 1.159 1.00 0.00 C ATOM 711 C GLU A 52 2.487 14.499 0.496 1.00 0.00 C ATOM 712 O GLU A 52 3.262 13.578 0.236 1.00 0.00 O ATOM 713 CB GLU A 52 2.857 16.954 0.187 1.00 0.00 C ATOM 714 CG GLU A 52 1.560 17.731 0.341 1.00 0.00 C ATOM 715 CD GLU A 52 1.070 18.313 -0.970 1.00 0.00 C ATOM 716 OE1 GLU A 52 0.845 17.534 -1.919 1.00 0.00 O ATOM 717 OE2 GLU A 52 0.910 19.550 -1.046 1.00 0.00 O ATOM 0 H GLU A 52 5.031 15.433 0.844 1.00 0.00 H new ATOM 0 HA GLU A 52 2.375 15.977 2.039 1.00 0.00 H new ATOM 0 HB2 GLU A 52 3.697 17.633 0.336 1.00 0.00 H new ATOM 0 HB3 GLU A 52 2.927 16.579 -0.834 1.00 0.00 H new ATOM 0 HG2 GLU A 52 0.794 17.074 0.751 1.00 0.00 H new ATOM 0 HG3 GLU A 52 1.707 18.537 1.060 1.00 0.00 H new ATOM 724 N HIS A 53 1.186 14.448 0.226 1.00 0.00 N ATOM 725 CA HIS A 53 0.582 13.281 -0.406 1.00 0.00 C ATOM 726 C HIS A 53 1.022 13.162 -1.862 1.00 0.00 C ATOM 727 O HIS A 53 0.360 13.673 -2.766 1.00 0.00 O ATOM 728 CB HIS A 53 -0.943 13.365 -0.327 1.00 0.00 C ATOM 729 CG HIS A 53 -1.490 13.070 1.036 1.00 0.00 C ATOM 730 ND1 HIS A 53 -2.637 13.654 1.528 1.00 0.00 N ATOM 731 CD2 HIS A 53 -1.040 12.245 2.010 1.00 0.00 C ATOM 732 CE1 HIS A 53 -2.870 13.204 2.748 1.00 0.00 C ATOM 733 NE2 HIS A 53 -1.915 12.347 3.064 1.00 0.00 N ATOM 0 H HIS A 53 0.531 15.201 0.435 1.00 0.00 H new ATOM 0 HA HIS A 53 0.918 12.393 0.130 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -1.260 14.364 -0.628 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -1.375 12.665 -1.042 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -0.158 11.623 1.967 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -3.699 13.488 3.379 1.00 0.00 H new ATOM 0 HE2 HIS A 53 -1.840 11.843 3.948 1.00 0.00 H new ATOM 741 N THR A 54 2.146 12.487 -2.082 1.00 0.00 N ATOM 742 CA THR A 54 2.676 12.303 -3.427 1.00 0.00 C ATOM 743 C THR A 54 3.000 10.838 -3.695 1.00 0.00 C ATOM 744 O THR A 54 4.052 10.340 -3.292 1.00 0.00 O ATOM 745 CB THR A 54 3.946 13.147 -3.651 1.00 0.00 C ATOM 746 OG1 THR A 54 3.714 14.498 -3.237 1.00 0.00 O ATOM 747 CG2 THR A 54 4.361 13.122 -5.114 1.00 0.00 C ATOM 0 H THR A 54 2.707 12.059 -1.346 1.00 0.00 H new ATOM 0 HA THR A 54 1.902 12.634 -4.119 1.00 0.00 H new ATOM 0 HB THR A 54 4.752 12.718 -3.055 1.00 0.00 H new ATOM 0 HG1 THR A 54 4.526 15.028 -3.381 1.00 0.00 H new ATOM 0 HG21 THR A 54 5.259 13.724 -5.248 1.00 0.00 H new ATOM 0 HG22 THR A 54 4.564 12.095 -5.417 1.00 0.00 H new ATOM 0 HG23 THR A 54 3.557 13.529 -5.727 1.00 0.00 H new ATOM 755 N CYS A 55 2.091 10.151 -4.379 1.00 0.00 N ATOM 756 CA CYS A 55 2.279 8.742 -4.702 1.00 0.00 C ATOM 757 C CYS A 55 3.741 8.450 -5.029 1.00 0.00 C ATOM 758 O CYS A 55 4.357 9.105 -5.871 1.00 0.00 O ATOM 759 CB CYS A 55 1.391 8.344 -5.882 1.00 0.00 C ATOM 760 SG CYS A 55 1.538 6.595 -6.367 1.00 0.00 S ATOM 0 H CYS A 55 1.216 10.548 -4.721 1.00 0.00 H new ATOM 0 HA CYS A 55 1.995 8.154 -3.829 1.00 0.00 H new ATOM 0 HB2 CYS A 55 0.352 8.553 -5.628 1.00 0.00 H new ATOM 0 HB3 CYS A 55 1.642 8.970 -6.739 1.00 0.00 H new ATOM 765 N PRO A 56 4.309 7.442 -4.350 1.00 0.00 N ATOM 766 CA PRO A 56 5.704 7.040 -4.553 1.00 0.00 C ATOM 767 C PRO A 56 5.927 6.380 -5.910 1.00 0.00 C ATOM 768 O PRO A 56 7.064 6.199 -6.346 1.00 0.00 O ATOM 769 CB PRO A 56 5.951 6.037 -3.424 1.00 0.00 C ATOM 770 CG PRO A 56 4.603 5.493 -3.098 1.00 0.00 C ATOM 771 CD PRO A 56 3.635 6.619 -3.333 1.00 0.00 C ATOM 0 HA PRO A 56 6.380 7.895 -4.539 1.00 0.00 H new ATOM 0 HB2 PRO A 56 6.631 5.246 -3.739 1.00 0.00 H new ATOM 0 HB3 PRO A 56 6.403 6.520 -2.558 1.00 0.00 H new ATOM 0 HG2 PRO A 56 4.365 4.636 -3.728 1.00 0.00 H new ATOM 0 HG3 PRO A 56 4.560 5.150 -2.064 1.00 0.00 H new ATOM 0 HD2 PRO A 56 2.671 6.253 -3.687 1.00 0.00 H new ATOM 0 HD3 PRO A 56 3.446 7.184 -2.420 1.00 0.00 H new ATOM 779 N THR A 57 4.832 6.022 -6.575 1.00 0.00 N ATOM 780 CA THR A 57 4.907 5.382 -7.882 1.00 0.00 C ATOM 781 C THR A 57 4.798 6.409 -9.004 1.00 0.00 C ATOM 782 O THR A 57 5.628 6.439 -9.914 1.00 0.00 O ATOM 783 CB THR A 57 3.798 4.329 -8.056 1.00 0.00 C ATOM 784 OG1 THR A 57 3.840 3.390 -6.975 1.00 0.00 O ATOM 785 CG2 THR A 57 3.952 3.594 -9.379 1.00 0.00 C ATOM 0 H THR A 57 3.883 6.165 -6.229 1.00 0.00 H new ATOM 0 HA THR A 57 5.878 4.889 -7.937 1.00 0.00 H new ATOM 0 HB THR A 57 2.837 4.842 -8.054 1.00 0.00 H new ATOM 0 HG1 THR A 57 3.671 2.488 -7.319 1.00 0.00 H new ATOM 0 HG21 THR A 57 3.157 2.855 -9.479 1.00 0.00 H new ATOM 0 HG22 THR A 57 3.890 4.307 -10.201 1.00 0.00 H new ATOM 0 HG23 THR A 57 4.919 3.092 -9.406 1.00 0.00 H new ATOM 793 N CYS A 58 3.772 7.249 -8.933 1.00 0.00 N ATOM 794 CA CYS A 58 3.553 8.278 -9.942 1.00 0.00 C ATOM 795 C CYS A 58 3.315 9.637 -9.292 1.00 0.00 C ATOM 796 O CYS A 58 2.308 9.845 -8.614 1.00 0.00 O ATOM 797 CB CYS A 58 2.362 7.909 -10.828 1.00 0.00 C ATOM 798 SG CYS A 58 0.749 8.017 -9.988 1.00 0.00 S ATOM 0 H CYS A 58 3.078 7.237 -8.186 1.00 0.00 H new ATOM 0 HA CYS A 58 4.450 8.342 -10.558 1.00 0.00 H new ATOM 0 HB2 CYS A 58 2.352 8.567 -11.697 1.00 0.00 H new ATOM 0 HB3 CYS A 58 2.499 6.893 -11.199 1.00 0.00 H new ATOM 803 N HIS A 59 4.249 10.560 -9.502 1.00 0.00 N ATOM 804 CA HIS A 59 4.140 11.900 -8.938 1.00 0.00 C ATOM 805 C HIS A 59 2.692 12.381 -8.952 1.00 0.00 C ATOM 806 O HIS A 59 2.161 12.744 -10.002 1.00 0.00 O ATOM 807 CB HIS A 59 5.023 12.878 -9.714 1.00 0.00 C ATOM 808 CG HIS A 59 4.422 13.324 -11.012 1.00 0.00 C ATOM 809 ND1 HIS A 59 4.570 12.624 -12.191 1.00 0.00 N ATOM 810 CD2 HIS A 59 3.667 14.407 -11.312 1.00 0.00 C ATOM 811 CE1 HIS A 59 3.934 13.258 -13.160 1.00 0.00 C ATOM 812 NE2 HIS A 59 3.377 14.343 -12.653 1.00 0.00 N ATOM 0 H HIS A 59 5.089 10.404 -10.059 1.00 0.00 H new ATOM 0 HA HIS A 59 4.480 11.859 -7.903 1.00 0.00 H new ATOM 0 HB2 HIS A 59 5.216 13.752 -9.093 1.00 0.00 H new ATOM 0 HB3 HIS A 59 5.986 12.408 -9.911 1.00 0.00 H new ATOM 0 HD2 HIS A 59 3.351 15.178 -10.625 1.00 0.00 H new ATOM 0 HE1 HIS A 59 3.879 12.943 -14.191 1.00 0.00 H new ATOM 0 HE2 HIS A 59 2.822 15.023 -13.173 1.00 0.00 H new ATOM 820 N GLN A 60 2.060 12.378 -7.783 1.00 0.00 N ATOM 821 CA GLN A 60 0.674 12.813 -7.664 1.00 0.00 C ATOM 822 C GLN A 60 0.553 13.987 -6.697 1.00 0.00 C ATOM 823 O GLN A 60 1.207 14.016 -5.656 1.00 0.00 O ATOM 824 CB GLN A 60 -0.207 11.655 -7.192 1.00 0.00 C ATOM 825 CG GLN A 60 -1.629 11.716 -7.724 1.00 0.00 C ATOM 826 CD GLN A 60 -2.192 13.123 -7.725 1.00 0.00 C ATOM 827 OE1 GLN A 60 -2.833 13.549 -6.764 1.00 0.00 O ATOM 828 NE2 GLN A 60 -1.955 13.855 -8.808 1.00 0.00 N ATOM 0 H GLN A 60 2.486 12.079 -6.905 1.00 0.00 H new ATOM 0 HA GLN A 60 0.336 13.140 -8.647 1.00 0.00 H new ATOM 0 HB2 GLN A 60 0.248 10.714 -7.502 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -0.236 11.652 -6.102 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -1.650 11.320 -8.739 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -2.268 11.074 -7.118 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -1.419 13.462 -9.582 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -2.309 14.810 -8.866 1.00 0.00 H new ATOM 837 N ASN A 61 -0.290 14.952 -7.050 1.00 0.00 N ATOM 838 CA ASN A 61 -0.496 16.130 -6.213 1.00 0.00 C ATOM 839 C ASN A 61 -1.077 15.738 -4.858 1.00 0.00 C ATOM 840 O ASN A 61 -0.453 15.952 -3.818 1.00 0.00 O ATOM 841 CB ASN A 61 -1.427 17.121 -6.913 1.00 0.00 C ATOM 842 CG ASN A 61 -1.345 17.024 -8.424 1.00 0.00 C ATOM 843 OD1 ASN A 61 -0.264 17.113 -9.005 1.00 0.00 O ATOM 844 ND2 ASN A 61 -2.493 16.839 -9.068 1.00 0.00 N ATOM 0 H ASN A 61 -0.841 14.942 -7.908 1.00 0.00 H new ATOM 0 HA ASN A 61 0.472 16.604 -6.050 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -2.453 16.938 -6.595 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -1.174 18.135 -6.603 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -2.501 16.765 -10.085 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -3.366 16.771 -8.545 1.00 0.00 H new ATOM 851 N ASP A 62 -2.275 15.164 -4.878 1.00 0.00 N ATOM 852 CA ASP A 62 -2.940 14.741 -3.651 1.00 0.00 C ATOM 853 C ASP A 62 -3.800 13.505 -3.898 1.00 0.00 C ATOM 854 O ASP A 62 -4.634 13.487 -4.803 1.00 0.00 O ATOM 855 CB ASP A 62 -3.802 15.875 -3.096 1.00 0.00 C ATOM 856 CG ASP A 62 -3.041 16.762 -2.130 1.00 0.00 C ATOM 857 OD1 ASP A 62 -2.899 16.371 -0.952 1.00 0.00 O ATOM 858 OD2 ASP A 62 -2.589 17.847 -2.551 1.00 0.00 O ATOM 0 H ASP A 62 -2.805 14.981 -5.730 1.00 0.00 H new ATOM 0 HA ASP A 62 -2.173 14.488 -2.919 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -4.177 16.480 -3.922 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -4.670 15.453 -2.590 1.00 0.00 H new ATOM 863 N VAL A 63 -3.591 12.473 -3.086 1.00 0.00 N ATOM 864 CA VAL A 63 -4.347 11.234 -3.216 1.00 0.00 C ATOM 865 C VAL A 63 -5.218 10.990 -1.988 1.00 0.00 C ATOM 866 O VAL A 63 -4.716 10.885 -0.869 1.00 0.00 O ATOM 867 CB VAL A 63 -3.413 10.026 -3.418 1.00 0.00 C ATOM 868 CG1 VAL A 63 -4.220 8.744 -3.560 1.00 0.00 C ATOM 869 CG2 VAL A 63 -2.520 10.239 -4.629 1.00 0.00 C ATOM 0 H VAL A 63 -2.904 12.471 -2.332 1.00 0.00 H new ATOM 0 HA VAL A 63 -4.984 11.342 -4.094 1.00 0.00 H new ATOM 0 HB VAL A 63 -2.777 9.931 -2.538 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -3.543 7.902 -3.702 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -4.813 8.585 -2.659 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -4.883 8.825 -4.421 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -1.867 9.375 -4.756 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -3.137 10.361 -5.519 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -1.914 11.133 -4.482 1.00 0.00 H new ATOM 879 N SER A 64 -6.526 10.900 -2.206 1.00 0.00 N ATOM 880 CA SER A 64 -7.468 10.670 -1.116 1.00 0.00 C ATOM 881 C SER A 64 -7.284 9.278 -0.522 1.00 0.00 C ATOM 882 O SER A 64 -7.421 8.261 -1.202 1.00 0.00 O ATOM 883 CB SER A 64 -8.905 10.839 -1.614 1.00 0.00 C ATOM 884 OG SER A 64 -9.809 10.954 -0.529 1.00 0.00 O ATOM 0 H SER A 64 -6.958 10.983 -3.126 1.00 0.00 H new ATOM 0 HA SER A 64 -7.271 11.406 -0.337 1.00 0.00 H new ATOM 0 HB2 SER A 64 -8.973 11.726 -2.244 1.00 0.00 H new ATOM 0 HB3 SER A 64 -9.182 9.986 -2.233 1.00 0.00 H new ATOM 0 HG SER A 64 -10.720 11.063 -0.873 1.00 0.00 H new ATOM 890 N PRO A 65 -6.963 9.229 0.780 1.00 0.00 N ATOM 891 CA PRO A 65 -6.753 7.967 1.496 1.00 0.00 C ATOM 892 C PRO A 65 -8.047 7.185 1.685 1.00 0.00 C ATOM 893 O PRO A 65 -8.044 6.083 2.233 1.00 0.00 O ATOM 894 CB PRO A 65 -6.197 8.417 2.850 1.00 0.00 C ATOM 895 CG PRO A 65 -6.713 9.803 3.030 1.00 0.00 C ATOM 896 CD PRO A 65 -6.782 10.402 1.652 1.00 0.00 C ATOM 0 HA PRO A 65 -6.092 7.294 0.950 1.00 0.00 H new ATOM 0 HB2 PRO A 65 -6.533 7.762 3.654 1.00 0.00 H new ATOM 0 HB3 PRO A 65 -5.107 8.396 2.857 1.00 0.00 H new ATOM 0 HG2 PRO A 65 -7.696 9.795 3.502 1.00 0.00 H new ATOM 0 HG3 PRO A 65 -6.054 10.384 3.675 1.00 0.00 H new ATOM 0 HD2 PRO A 65 -7.611 11.103 1.560 1.00 0.00 H new ATOM 0 HD3 PRO A 65 -5.872 10.950 1.406 1.00 0.00 H new ATOM 904 N ASP A 66 -9.154 7.762 1.227 1.00 0.00 N ATOM 905 CA ASP A 66 -10.457 7.117 1.344 1.00 0.00 C ATOM 906 C ASP A 66 -10.708 6.182 0.166 1.00 0.00 C ATOM 907 O ASP A 66 -11.042 5.012 0.348 1.00 0.00 O ATOM 908 CB ASP A 66 -11.564 8.168 1.423 1.00 0.00 C ATOM 909 CG ASP A 66 -12.950 7.552 1.403 1.00 0.00 C ATOM 910 OD1 ASP A 66 -13.362 7.057 0.334 1.00 0.00 O ATOM 911 OD2 ASP A 66 -13.622 7.568 2.456 1.00 0.00 O ATOM 0 H ASP A 66 -9.174 8.675 0.772 1.00 0.00 H new ATOM 0 HA ASP A 66 -10.462 6.526 2.260 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -11.442 8.752 2.335 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -11.465 8.860 0.586 1.00 0.00 H new ATOM 916 N ALA A 67 -10.547 6.707 -1.045 1.00 0.00 N ATOM 917 CA ALA A 67 -10.756 5.920 -2.253 1.00 0.00 C ATOM 918 C ALA A 67 -10.082 4.556 -2.143 1.00 0.00 C ATOM 919 O ALA A 67 -10.671 3.532 -2.494 1.00 0.00 O ATOM 920 CB ALA A 67 -10.235 6.672 -3.469 1.00 0.00 C ATOM 0 H ALA A 67 -10.272 7.675 -1.214 1.00 0.00 H new ATOM 0 HA ALA A 67 -11.827 5.758 -2.371 1.00 0.00 H new ATOM 0 HB1 ALA A 67 -10.398 6.072 -4.365 1.00 0.00 H new ATOM 0 HB2 ALA A 67 -10.765 7.620 -3.565 1.00 0.00 H new ATOM 0 HB3 ALA A 67 -9.169 6.863 -3.349 1.00 0.00 H new ATOM 926 N LEU A 68 -8.847 4.550 -1.656 1.00 0.00 N ATOM 927 CA LEU A 68 -8.093 3.311 -1.499 1.00 0.00 C ATOM 928 C LEU A 68 -9.016 2.154 -1.131 1.00 0.00 C ATOM 929 O LEU A 68 -10.031 2.345 -0.461 1.00 0.00 O ATOM 930 CB LEU A 68 -7.014 3.478 -0.428 1.00 0.00 C ATOM 931 CG LEU A 68 -6.067 4.665 -0.610 1.00 0.00 C ATOM 932 CD1 LEU A 68 -5.124 4.781 0.578 1.00 0.00 C ATOM 933 CD2 LEU A 68 -5.281 4.526 -1.905 1.00 0.00 C ATOM 0 H LEU A 68 -8.346 5.389 -1.363 1.00 0.00 H new ATOM 0 HA LEU A 68 -7.617 3.083 -2.452 1.00 0.00 H new ATOM 0 HB2 LEU A 68 -7.504 3.575 0.541 1.00 0.00 H new ATOM 0 HB3 LEU A 68 -6.419 2.565 -0.395 1.00 0.00 H new ATOM 0 HG LEU A 68 -6.663 5.576 -0.666 1.00 0.00 H new ATOM 0 HD11 LEU A 68 -4.457 5.631 0.432 1.00 0.00 H new ATOM 0 HD12 LEU A 68 -5.703 4.927 1.490 1.00 0.00 H new ATOM 0 HD13 LEU A 68 -4.535 3.868 0.665 1.00 0.00 H new ATOM 0 HD21 LEU A 68 -4.612 5.379 -2.018 1.00 0.00 H new ATOM 0 HD22 LEU A 68 -4.695 3.607 -1.878 1.00 0.00 H new ATOM 0 HD23 LEU A 68 -5.971 4.492 -2.748 1.00 0.00 H new ATOM 945 N SER A 69 -8.656 0.953 -1.573 1.00 0.00 N ATOM 946 CA SER A 69 -9.454 -0.235 -1.291 1.00 0.00 C ATOM 947 C SER A 69 -9.601 -0.447 0.213 1.00 0.00 C ATOM 948 O SER A 69 -8.641 -0.302 0.968 1.00 0.00 O ATOM 949 CB SER A 69 -8.813 -1.469 -1.931 1.00 0.00 C ATOM 950 OG SER A 69 -9.794 -2.427 -2.286 1.00 0.00 O ATOM 0 H SER A 69 -7.818 0.777 -2.127 1.00 0.00 H new ATOM 0 HA SER A 69 -10.446 -0.086 -1.718 1.00 0.00 H new ATOM 0 HB2 SER A 69 -8.252 -1.173 -2.817 1.00 0.00 H new ATOM 0 HB3 SER A 69 -8.100 -1.914 -1.237 1.00 0.00 H new ATOM 0 HG SER A 69 -9.359 -3.205 -2.694 1.00 0.00 H new ATOM 956 N GLY A 70 -10.812 -0.790 0.639 1.00 0.00 N ATOM 957 CA GLY A 70 -11.065 -1.016 2.051 1.00 0.00 C ATOM 958 C GLY A 70 -12.538 -1.210 2.353 1.00 0.00 C ATOM 959 O GLY A 70 -13.246 -0.275 2.727 1.00 0.00 O ATOM 0 H GLY A 70 -11.623 -0.916 0.033 1.00 0.00 H new ATOM 0 HA2 GLY A 70 -10.511 -1.895 2.380 1.00 0.00 H new ATOM 0 HA3 GLY A 70 -10.688 -0.169 2.624 1.00 0.00 H new ATOM 963 N PRO A 71 -13.021 -2.451 2.188 1.00 0.00 N ATOM 964 CA PRO A 71 -14.424 -2.794 2.438 1.00 0.00 C ATOM 965 C PRO A 71 -14.776 -2.748 3.921 1.00 0.00 C ATOM 966 O PRO A 71 -15.943 -2.856 4.296 1.00 0.00 O ATOM 967 CB PRO A 71 -14.540 -4.224 1.905 1.00 0.00 C ATOM 968 CG PRO A 71 -13.159 -4.775 1.991 1.00 0.00 C ATOM 969 CD PRO A 71 -12.234 -3.615 1.744 1.00 0.00 C ATOM 0 HA PRO A 71 -15.107 -2.091 1.962 1.00 0.00 H new ATOM 0 HB2 PRO A 71 -15.238 -4.812 2.500 1.00 0.00 H new ATOM 0 HB3 PRO A 71 -14.907 -4.235 0.879 1.00 0.00 H new ATOM 0 HG2 PRO A 71 -12.976 -5.218 2.970 1.00 0.00 H new ATOM 0 HG3 PRO A 71 -13.006 -5.561 1.251 1.00 0.00 H new ATOM 0 HD2 PRO A 71 -11.307 -3.713 2.309 1.00 0.00 H new ATOM 0 HD3 PRO A 71 -11.959 -3.537 0.692 1.00 0.00 H new ATOM 977 N SER A 72 -13.758 -2.588 4.762 1.00 0.00 N ATOM 978 CA SER A 72 -13.961 -2.532 6.205 1.00 0.00 C ATOM 979 C SER A 72 -15.007 -1.483 6.566 1.00 0.00 C ATOM 980 O SER A 72 -14.937 -0.339 6.117 1.00 0.00 O ATOM 981 CB SER A 72 -12.641 -2.218 6.914 1.00 0.00 C ATOM 982 OG SER A 72 -12.788 -2.294 8.321 1.00 0.00 O ATOM 0 H SER A 72 -12.786 -2.495 4.469 1.00 0.00 H new ATOM 0 HA SER A 72 -14.321 -3.507 6.535 1.00 0.00 H new ATOM 0 HB2 SER A 72 -11.873 -2.919 6.587 1.00 0.00 H new ATOM 0 HB3 SER A 72 -12.302 -1.221 6.634 1.00 0.00 H new ATOM 0 HG SER A 72 -11.931 -2.091 8.751 1.00 0.00 H new ATOM 988 N SER A 73 -15.979 -1.883 7.380 1.00 0.00 N ATOM 989 CA SER A 73 -17.044 -0.979 7.799 1.00 0.00 C ATOM 990 C SER A 73 -16.477 0.375 8.213 1.00 0.00 C ATOM 991 O SER A 73 -15.664 0.466 9.133 1.00 0.00 O ATOM 992 CB SER A 73 -17.832 -1.591 8.961 1.00 0.00 C ATOM 993 OG SER A 73 -18.867 -2.434 8.486 1.00 0.00 O ATOM 0 H SER A 73 -16.051 -2.826 7.762 1.00 0.00 H new ATOM 0 HA SER A 73 -17.714 -0.829 6.952 1.00 0.00 H new ATOM 0 HB2 SER A 73 -17.159 -2.161 9.601 1.00 0.00 H new ATOM 0 HB3 SER A 73 -18.258 -0.797 9.574 1.00 0.00 H new ATOM 0 HG SER A 73 -19.354 -2.814 9.247 1.00 0.00 H new ATOM 999 N GLY A 74 -16.911 1.427 7.525 1.00 0.00 N ATOM 1000 CA GLY A 74 -16.437 2.763 7.834 1.00 0.00 C ATOM 1001 C GLY A 74 -14.958 2.790 8.169 1.00 0.00 C ATOM 1002 O GLY A 74 -14.612 2.785 9.349 1.00 0.00 O ATOM 0 H GLY A 74 -17.583 1.377 6.759 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -16.626 3.418 6.984 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -17.004 3.161 8.675 1.00 0.00 H new TER 1006 GLY A 74 HETATM 1007 ZN ZN A 201 3.983 -3.834 2.685 1.00 0.00 ZN HETATM 1008 ZN ZN A 401 0.305 6.547 -8.386 1.00 0.00 ZN