USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 470 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 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 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.872 K(o=-0.87,f=-2.1) USER MOD Single : A 13 LYS NZ :NH3+ 142:sc= 0.00519 (180deg=-0.403) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 57:sc= 1.27 USER MOD Single : A 23 GLN : amide:sc= -0.786 K(o=-0.79,f=-2.9!) USER MOD Single : A 25 GLN : amide:sc= 0 K(o=0,f=0.73) USER MOD Single : A 28 HIS : no HE2:sc= -7.14! C(o=-7.1!,f=-7.3!) USER MOD Single : A 36 THR OG1 : rot -170:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ -159:sc= -0.0417 (180deg=-0.302) USER MOD Single : A 40 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0224) USER MOD Single : A 44 GLN : amide:sc= -1.8 K(o=-1.8,f=-6.5!) USER MOD Single : A 47 THR OG1 : rot 160:sc= 0.621 USER MOD Single : A 52 GLN : amide:sc= -3.69! C(o=-3.7!,f=-4.9!) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 ASN : amide:sc= -0.253 K(o=-0.25,f=-2.1!) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 67 SER OG : rot 34:sc= 0.683 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 21.189 -13.963 0.302 1.00 0.00 N ATOM 2 CA GLY A 1 19.806 -14.400 0.268 1.00 0.00 C ATOM 3 C GLY A 1 19.523 -15.509 1.262 1.00 0.00 C ATOM 4 O GLY A 1 20.313 -16.442 1.403 1.00 0.00 O ATOM 0 H1 GLY A 1 21.331 -13.204 -0.395 1.00 0.00 H new ATOM 0 H2 GLY A 1 21.417 -13.607 1.252 1.00 0.00 H new ATOM 0 H3 GLY A 1 21.812 -14.764 0.074 1.00 0.00 H new ATOM 0 HA2 GLY A 1 19.155 -13.552 0.480 1.00 0.00 H new ATOM 0 HA3 GLY A 1 19.562 -14.746 -0.737 1.00 0.00 H new ATOM 8 N SER A 2 18.394 -15.406 1.955 1.00 0.00 N ATOM 9 CA SER A 2 18.011 -16.406 2.946 1.00 0.00 C ATOM 10 C SER A 2 16.638 -16.988 2.628 1.00 0.00 C ATOM 11 O SER A 2 15.971 -16.557 1.688 1.00 0.00 O ATOM 12 CB SER A 2 18.005 -15.789 4.346 1.00 0.00 C ATOM 13 OG SER A 2 19.325 -15.606 4.829 1.00 0.00 O ATOM 0 H SER A 2 17.728 -14.641 1.849 1.00 0.00 H new ATOM 0 HA SER A 2 18.743 -17.213 2.915 1.00 0.00 H new ATOM 0 HB2 SER A 2 17.487 -14.830 4.322 1.00 0.00 H new ATOM 0 HB3 SER A 2 17.451 -16.434 5.028 1.00 0.00 H new ATOM 0 HG SER A 2 19.294 -15.209 5.724 1.00 0.00 H new ATOM 19 N SER A 3 16.221 -17.971 3.420 1.00 0.00 N ATOM 20 CA SER A 3 14.929 -18.617 3.222 1.00 0.00 C ATOM 21 C SER A 3 14.005 -18.359 4.409 1.00 0.00 C ATOM 22 O SER A 3 14.422 -17.804 5.425 1.00 0.00 O ATOM 23 CB SER A 3 15.112 -20.122 3.022 1.00 0.00 C ATOM 24 OG SER A 3 15.430 -20.764 4.245 1.00 0.00 O ATOM 0 H SER A 3 16.760 -18.337 4.205 1.00 0.00 H new ATOM 0 HA SER A 3 14.472 -18.192 2.328 1.00 0.00 H new ATOM 0 HB2 SER A 3 14.199 -20.551 2.609 1.00 0.00 H new ATOM 0 HB3 SER A 3 15.905 -20.302 2.296 1.00 0.00 H new ATOM 0 HG SER A 3 15.540 -21.725 4.091 1.00 0.00 H new ATOM 30 N GLY A 4 12.747 -18.766 4.271 1.00 0.00 N ATOM 31 CA GLY A 4 11.783 -18.570 5.338 1.00 0.00 C ATOM 32 C GLY A 4 10.361 -18.467 4.823 1.00 0.00 C ATOM 33 O GLY A 4 9.611 -19.442 4.850 1.00 0.00 O ATOM 0 H GLY A 4 12.378 -19.228 3.440 1.00 0.00 H new ATOM 0 HA2 GLY A 4 11.852 -19.399 6.042 1.00 0.00 H new ATOM 0 HA3 GLY A 4 12.034 -17.663 5.888 1.00 0.00 H new ATOM 37 N SER A 5 9.988 -17.280 4.354 1.00 0.00 N ATOM 38 CA SER A 5 8.645 -17.051 3.836 1.00 0.00 C ATOM 39 C SER A 5 8.698 -16.377 2.468 1.00 0.00 C ATOM 40 O SER A 5 9.511 -15.482 2.235 1.00 0.00 O ATOM 41 CB SER A 5 7.840 -16.189 4.810 1.00 0.00 C ATOM 42 OG SER A 5 6.448 -16.328 4.584 1.00 0.00 O ATOM 0 H SER A 5 10.597 -16.463 4.322 1.00 0.00 H new ATOM 0 HA SER A 5 8.155 -18.018 3.727 1.00 0.00 H new ATOM 0 HB2 SER A 5 8.076 -16.476 5.835 1.00 0.00 H new ATOM 0 HB3 SER A 5 8.127 -15.143 4.698 1.00 0.00 H new ATOM 0 HG SER A 5 5.956 -15.768 5.220 1.00 0.00 H new ATOM 48 N SER A 6 7.825 -16.814 1.566 1.00 0.00 N ATOM 49 CA SER A 6 7.774 -16.257 0.219 1.00 0.00 C ATOM 50 C SER A 6 7.767 -14.732 0.262 1.00 0.00 C ATOM 51 O SER A 6 6.978 -14.124 0.983 1.00 0.00 O ATOM 52 CB SER A 6 6.533 -16.764 -0.518 1.00 0.00 C ATOM 53 OG SER A 6 6.530 -18.179 -0.600 1.00 0.00 O ATOM 0 H SER A 6 7.143 -17.552 1.743 1.00 0.00 H new ATOM 0 HA SER A 6 8.665 -16.584 -0.317 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.635 -16.425 -0.001 1.00 0.00 H new ATOM 0 HB3 SER A 6 6.503 -16.339 -1.521 1.00 0.00 H new ATOM 0 HG SER A 6 5.726 -18.478 -1.074 1.00 0.00 H new ATOM 59 N GLY A 7 8.654 -14.121 -0.518 1.00 0.00 N ATOM 60 CA GLY A 7 8.735 -12.672 -0.555 1.00 0.00 C ATOM 61 C GLY A 7 7.948 -12.077 -1.705 1.00 0.00 C ATOM 62 O GLY A 7 7.856 -12.674 -2.779 1.00 0.00 O ATOM 0 H GLY A 7 9.317 -14.603 -1.124 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.362 -12.266 0.385 1.00 0.00 H new ATOM 0 HA3 GLY A 7 9.779 -12.372 -0.640 1.00 0.00 H new ATOM 66 N CYS A 8 7.378 -10.898 -1.483 1.00 0.00 N ATOM 67 CA CYS A 8 6.592 -10.222 -2.508 1.00 0.00 C ATOM 68 C CYS A 8 7.374 -10.123 -3.815 1.00 0.00 C ATOM 69 O CYS A 8 8.500 -10.610 -3.916 1.00 0.00 O ATOM 70 CB CYS A 8 6.192 -8.823 -2.034 1.00 0.00 C ATOM 71 SG CYS A 8 7.548 -7.608 -2.074 1.00 0.00 S ATOM 0 H CYS A 8 7.446 -10.390 -0.601 1.00 0.00 H new ATOM 0 HA CYS A 8 5.691 -10.809 -2.686 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.375 -8.460 -2.657 1.00 0.00 H new ATOM 0 HB3 CYS A 8 5.810 -8.892 -1.015 1.00 0.00 H new ATOM 76 N VAL A 9 6.768 -9.489 -4.814 1.00 0.00 N ATOM 77 CA VAL A 9 7.407 -9.325 -6.114 1.00 0.00 C ATOM 78 C VAL A 9 7.924 -7.903 -6.297 1.00 0.00 C ATOM 79 O VAL A 9 8.793 -7.648 -7.131 1.00 0.00 O ATOM 80 CB VAL A 9 6.436 -9.658 -7.263 1.00 0.00 C ATOM 81 CG1 VAL A 9 5.990 -11.110 -7.182 1.00 0.00 C ATOM 82 CG2 VAL A 9 5.238 -8.721 -7.235 1.00 0.00 C ATOM 0 H VAL A 9 5.836 -9.081 -4.748 1.00 0.00 H new ATOM 0 HA VAL A 9 8.246 -10.020 -6.144 1.00 0.00 H new ATOM 0 HB VAL A 9 6.958 -9.516 -8.209 1.00 0.00 H new ATOM 0 HG11 VAL A 9 5.305 -11.326 -8.002 1.00 0.00 H new ATOM 0 HG12 VAL A 9 6.860 -11.762 -7.255 1.00 0.00 H new ATOM 0 HG13 VAL A 9 5.485 -11.283 -6.232 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.562 -8.970 -8.053 1.00 0.00 H new ATOM 0 HG22 VAL A 9 4.714 -8.829 -6.286 1.00 0.00 H new ATOM 0 HG23 VAL A 9 5.579 -7.692 -7.346 1.00 0.00 H new ATOM 92 N LYS A 10 7.385 -6.978 -5.510 1.00 0.00 N ATOM 93 CA LYS A 10 7.792 -5.579 -5.582 1.00 0.00 C ATOM 94 C LYS A 10 9.207 -5.396 -5.044 1.00 0.00 C ATOM 95 O LYS A 10 10.155 -5.213 -5.809 1.00 0.00 O ATOM 96 CB LYS A 10 6.817 -4.702 -4.794 1.00 0.00 C ATOM 97 CG LYS A 10 7.243 -3.246 -4.707 1.00 0.00 C ATOM 98 CD LYS A 10 6.987 -2.512 -6.012 1.00 0.00 C ATOM 99 CE LYS A 10 7.176 -1.011 -5.854 1.00 0.00 C ATOM 100 NZ LYS A 10 6.868 -0.277 -7.112 1.00 0.00 N ATOM 0 H LYS A 10 6.665 -7.172 -4.814 1.00 0.00 H new ATOM 0 HA LYS A 10 7.779 -5.276 -6.629 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.833 -4.757 -5.261 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.714 -5.103 -3.786 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.700 -2.755 -3.899 1.00 0.00 H new ATOM 0 HG3 LYS A 10 8.303 -3.190 -4.459 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.664 -2.886 -6.780 1.00 0.00 H new ATOM 0 HD3 LYS A 10 5.973 -2.718 -6.354 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.532 -0.646 -5.054 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.204 -0.804 -5.555 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 7.009 0.742 -6.963 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 7.500 -0.606 -7.870 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 5.880 -0.454 -7.384 1.00 0.00 H new ATOM 114 N CYS A 11 9.344 -5.449 -3.723 1.00 0.00 N ATOM 115 CA CYS A 11 10.644 -5.290 -3.082 1.00 0.00 C ATOM 116 C CYS A 11 11.374 -6.627 -2.994 1.00 0.00 C ATOM 117 O CYS A 11 12.582 -6.672 -2.766 1.00 0.00 O ATOM 118 CB CYS A 11 10.476 -4.696 -1.682 1.00 0.00 C ATOM 119 SG CYS A 11 9.699 -5.826 -0.483 1.00 0.00 S ATOM 0 H CYS A 11 8.570 -5.601 -3.076 1.00 0.00 H new ATOM 0 HA CYS A 11 11.240 -4.609 -3.690 1.00 0.00 H new ATOM 0 HB2 CYS A 11 11.455 -4.400 -1.305 1.00 0.00 H new ATOM 0 HB3 CYS A 11 9.875 -3.790 -1.753 1.00 0.00 H new ATOM 124 N ASN A 12 10.632 -7.714 -3.178 1.00 0.00 N ATOM 125 CA ASN A 12 11.208 -9.052 -3.120 1.00 0.00 C ATOM 126 C ASN A 12 11.663 -9.387 -1.703 1.00 0.00 C ATOM 127 O ASN A 12 12.791 -9.834 -1.490 1.00 0.00 O ATOM 128 CB ASN A 12 12.388 -9.164 -4.087 1.00 0.00 C ATOM 129 CG ASN A 12 12.144 -8.420 -5.386 1.00 0.00 C ATOM 130 OD1 ASN A 12 11.007 -8.299 -5.840 1.00 0.00 O ATOM 131 ND2 ASN A 12 13.215 -7.919 -5.990 1.00 0.00 N ATOM 0 H ASN A 12 9.630 -7.694 -3.369 1.00 0.00 H new ATOM 0 HA ASN A 12 10.438 -9.765 -3.413 1.00 0.00 H new ATOM 0 HB2 ASN A 12 13.285 -8.770 -3.609 1.00 0.00 H new ATOM 0 HB3 ASN A 12 12.578 -10.215 -4.304 1.00 0.00 H new ATOM 0 HD21 ASN A 12 13.114 -7.409 -6.868 1.00 0.00 H new ATOM 0 HD22 ASN A 12 14.139 -8.044 -5.576 1.00 0.00 H new ATOM 138 N LYS A 13 10.779 -9.169 -0.736 1.00 0.00 N ATOM 139 CA LYS A 13 11.087 -9.449 0.661 1.00 0.00 C ATOM 140 C LYS A 13 10.002 -10.313 1.296 1.00 0.00 C ATOM 141 O LYS A 13 8.815 -10.134 1.024 1.00 0.00 O ATOM 142 CB LYS A 13 11.236 -8.142 1.444 1.00 0.00 C ATOM 143 CG LYS A 13 12.405 -7.288 0.985 1.00 0.00 C ATOM 144 CD LYS A 13 13.628 -7.500 1.861 1.00 0.00 C ATOM 145 CE LYS A 13 14.489 -8.645 1.350 1.00 0.00 C ATOM 146 NZ LYS A 13 15.139 -8.313 0.051 1.00 0.00 N ATOM 0 H LYS A 13 9.842 -8.799 -0.894 1.00 0.00 H new ATOM 0 HA LYS A 13 12.029 -9.996 0.696 1.00 0.00 H new ATOM 0 HB2 LYS A 13 10.316 -7.565 1.350 1.00 0.00 H new ATOM 0 HB3 LYS A 13 11.360 -8.374 2.502 1.00 0.00 H new ATOM 0 HG2 LYS A 13 12.650 -7.531 -0.049 1.00 0.00 H new ATOM 0 HG3 LYS A 13 12.119 -6.236 1.006 1.00 0.00 H new ATOM 0 HD2 LYS A 13 14.219 -6.584 1.890 1.00 0.00 H new ATOM 0 HD3 LYS A 13 13.313 -7.709 2.883 1.00 0.00 H new ATOM 0 HE2 LYS A 13 15.254 -8.882 2.089 1.00 0.00 H new ATOM 0 HE3 LYS A 13 13.874 -9.537 1.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 16.102 -8.706 0.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 14.585 -8.721 -0.729 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 15.184 -7.280 -0.060 1.00 0.00 H new ATOM 160 N ALA A 14 10.417 -11.249 2.142 1.00 0.00 N ATOM 161 CA ALA A 14 9.480 -12.138 2.818 1.00 0.00 C ATOM 162 C ALA A 14 8.287 -11.363 3.368 1.00 0.00 C ATOM 163 O ALA A 14 8.425 -10.218 3.800 1.00 0.00 O ATOM 164 CB ALA A 14 10.182 -12.894 3.936 1.00 0.00 C ATOM 0 H ALA A 14 11.396 -11.412 2.376 1.00 0.00 H new ATOM 0 HA ALA A 14 9.108 -12.856 2.087 1.00 0.00 H new ATOM 0 HB1 ALA A 14 9.470 -13.554 4.432 1.00 0.00 H new ATOM 0 HB2 ALA A 14 10.996 -13.486 3.519 1.00 0.00 H new ATOM 0 HB3 ALA A 14 10.583 -12.184 4.659 1.00 0.00 H new ATOM 170 N ILE A 15 7.118 -11.994 3.348 1.00 0.00 N ATOM 171 CA ILE A 15 5.902 -11.362 3.845 1.00 0.00 C ATOM 172 C ILE A 15 5.626 -11.763 5.291 1.00 0.00 C ATOM 173 O ILE A 15 5.725 -12.936 5.652 1.00 0.00 O ATOM 174 CB ILE A 15 4.682 -11.731 2.981 1.00 0.00 C ATOM 175 CG1 ILE A 15 4.822 -11.133 1.580 1.00 0.00 C ATOM 176 CG2 ILE A 15 3.399 -11.250 3.642 1.00 0.00 C ATOM 177 CD1 ILE A 15 3.805 -11.660 0.592 1.00 0.00 C ATOM 0 H ILE A 15 6.987 -12.941 2.993 1.00 0.00 H new ATOM 0 HA ILE A 15 6.062 -10.285 3.792 1.00 0.00 H new ATOM 0 HB ILE A 15 4.636 -12.816 2.890 1.00 0.00 H new ATOM 0 HG12 ILE A 15 4.725 -10.049 1.645 1.00 0.00 H new ATOM 0 HG13 ILE A 15 5.824 -11.341 1.204 1.00 0.00 H new ATOM 0 HG21 ILE A 15 2.546 -11.518 3.019 1.00 0.00 H new ATOM 0 HG22 ILE A 15 3.296 -11.719 4.620 1.00 0.00 H new ATOM 0 HG23 ILE A 15 3.435 -10.167 3.761 1.00 0.00 H new ATOM 0 HD11 ILE A 15 3.965 -11.192 -0.379 1.00 0.00 H new ATOM 0 HD12 ILE A 15 3.916 -12.740 0.497 1.00 0.00 H new ATOM 0 HD13 ILE A 15 2.800 -11.428 0.945 1.00 0.00 H new ATOM 189 N THR A 16 5.278 -10.780 6.115 1.00 0.00 N ATOM 190 CA THR A 16 4.987 -11.029 7.521 1.00 0.00 C ATOM 191 C THR A 16 3.798 -11.970 7.679 1.00 0.00 C ATOM 192 O THR A 16 3.213 -12.416 6.692 1.00 0.00 O ATOM 193 CB THR A 16 4.693 -9.718 8.275 1.00 0.00 C ATOM 194 OG1 THR A 16 3.584 -9.043 7.670 1.00 0.00 O ATOM 195 CG2 THR A 16 5.911 -8.806 8.271 1.00 0.00 C ATOM 0 H THR A 16 5.191 -9.804 5.833 1.00 0.00 H new ATOM 0 HA THR A 16 5.875 -11.495 7.949 1.00 0.00 H new ATOM 0 HB THR A 16 4.448 -9.966 9.308 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.402 -8.212 8.156 1.00 0.00 H new ATOM 0 HG21 THR A 16 5.679 -7.887 8.809 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.745 -9.311 8.758 1.00 0.00 H new ATOM 0 HG23 THR A 16 6.182 -8.566 7.243 1.00 0.00 H new ATOM 203 N SER A 17 3.445 -12.267 8.925 1.00 0.00 N ATOM 204 CA SER A 17 2.326 -13.158 9.211 1.00 0.00 C ATOM 205 C SER A 17 1.001 -12.406 9.139 1.00 0.00 C ATOM 206 O SER A 17 0.099 -12.636 9.943 1.00 0.00 O ATOM 207 CB SER A 17 2.492 -13.791 10.594 1.00 0.00 C ATOM 208 OG SER A 17 3.546 -14.738 10.599 1.00 0.00 O ATOM 0 H SER A 17 3.917 -11.904 9.753 1.00 0.00 H new ATOM 0 HA SER A 17 2.318 -13.945 8.457 1.00 0.00 H new ATOM 0 HB2 SER A 17 2.694 -13.014 11.331 1.00 0.00 H new ATOM 0 HB3 SER A 17 1.562 -14.276 10.889 1.00 0.00 H new ATOM 0 HG SER A 17 3.632 -15.127 11.495 1.00 0.00 H new ATOM 214 N GLY A 18 0.891 -11.505 8.167 1.00 0.00 N ATOM 215 CA GLY A 18 -0.327 -10.732 8.007 1.00 0.00 C ATOM 216 C GLY A 18 -0.257 -9.777 6.832 1.00 0.00 C ATOM 217 O GLY A 18 -0.733 -8.645 6.914 1.00 0.00 O ATOM 0 H GLY A 18 1.623 -11.297 7.488 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -1.169 -11.411 7.870 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -0.518 -10.167 8.920 1.00 0.00 H new ATOM 221 N GLY A 19 0.340 -10.232 5.735 1.00 0.00 N ATOM 222 CA GLY A 19 0.462 -9.397 4.555 1.00 0.00 C ATOM 223 C GLY A 19 -0.779 -9.437 3.686 1.00 0.00 C ATOM 224 O GLY A 19 -1.873 -9.732 4.168 1.00 0.00 O ATOM 0 H GLY A 19 0.742 -11.165 5.643 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.655 -8.369 4.860 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.322 -9.723 3.970 1.00 0.00 H new ATOM 228 N ILE A 20 -0.611 -9.138 2.402 1.00 0.00 N ATOM 229 CA ILE A 20 -1.727 -9.140 1.465 1.00 0.00 C ATOM 230 C ILE A 20 -1.337 -9.801 0.147 1.00 0.00 C ATOM 231 O ILE A 20 -0.208 -9.656 -0.324 1.00 0.00 O ATOM 232 CB ILE A 20 -2.227 -7.711 1.181 1.00 0.00 C ATOM 233 CG1 ILE A 20 -1.101 -6.862 0.586 1.00 0.00 C ATOM 234 CG2 ILE A 20 -2.761 -7.074 2.455 1.00 0.00 C ATOM 235 CD1 ILE A 20 -1.596 -5.729 -0.286 1.00 0.00 C ATOM 0 H ILE A 20 0.288 -8.891 1.987 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.530 -9.711 1.932 1.00 0.00 H new ATOM 0 HB ILE A 20 -3.039 -7.763 0.456 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -0.500 -6.450 1.397 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.445 -7.503 -0.003 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -3.111 -6.065 2.238 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.589 -7.670 2.840 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -1.967 -7.031 3.201 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.745 -5.170 -0.674 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.173 -6.135 -1.117 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.228 -5.065 0.304 1.00 0.00 H new ATOM 247 N THR A 21 -2.279 -10.528 -0.446 1.00 0.00 N ATOM 248 CA THR A 21 -2.034 -11.211 -1.710 1.00 0.00 C ATOM 249 C THR A 21 -2.853 -10.591 -2.837 1.00 0.00 C ATOM 250 O THR A 21 -4.083 -10.578 -2.789 1.00 0.00 O ATOM 251 CB THR A 21 -2.370 -12.711 -1.612 1.00 0.00 C ATOM 252 OG1 THR A 21 -1.731 -13.282 -0.465 1.00 0.00 O ATOM 253 CG2 THR A 21 -1.925 -13.448 -2.866 1.00 0.00 C ATOM 0 H THR A 21 -3.219 -10.659 -0.071 1.00 0.00 H new ATOM 0 HA THR A 21 -0.973 -11.098 -1.931 1.00 0.00 H new ATOM 0 HB THR A 21 -3.451 -12.813 -1.514 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.951 -14.235 -0.409 1.00 0.00 H new ATOM 0 HG21 THR A 21 -2.173 -14.505 -2.774 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.435 -13.030 -3.734 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.848 -13.337 -2.990 1.00 0.00 H new ATOM 261 N TYR A 22 -2.164 -10.079 -3.850 1.00 0.00 N ATOM 262 CA TYR A 22 -2.827 -9.457 -4.989 1.00 0.00 C ATOM 263 C TYR A 22 -2.558 -10.239 -6.271 1.00 0.00 C ATOM 264 O TYR A 22 -1.475 -10.792 -6.457 1.00 0.00 O ATOM 265 CB TYR A 22 -2.356 -8.011 -5.153 1.00 0.00 C ATOM 266 CG TYR A 22 -3.228 -7.191 -6.077 1.00 0.00 C ATOM 267 CD1 TYR A 22 -4.461 -6.708 -5.655 1.00 0.00 C ATOM 268 CD2 TYR A 22 -2.820 -6.899 -7.372 1.00 0.00 C ATOM 269 CE1 TYR A 22 -5.261 -5.959 -6.496 1.00 0.00 C ATOM 270 CE2 TYR A 22 -3.612 -6.149 -8.220 1.00 0.00 C ATOM 271 CZ TYR A 22 -4.832 -5.682 -7.777 1.00 0.00 C ATOM 272 OH TYR A 22 -5.626 -4.936 -8.618 1.00 0.00 O ATOM 0 H TYR A 22 -1.146 -10.083 -3.906 1.00 0.00 H new ATOM 0 HA TYR A 22 -3.900 -9.464 -4.799 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -2.329 -7.533 -4.174 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -1.335 -8.011 -5.536 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -4.800 -6.922 -4.652 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -1.866 -7.265 -7.723 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -6.217 -5.592 -6.152 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -3.278 -5.930 -9.223 1.00 0.00 H new ATOM 0 HH TYR A 22 -5.822 -4.071 -8.201 1.00 0.00 H new ATOM 282 N GLN A 23 -3.553 -10.279 -7.152 1.00 0.00 N ATOM 283 CA GLN A 23 -3.425 -10.993 -8.417 1.00 0.00 C ATOM 284 C GLN A 23 -2.769 -12.355 -8.209 1.00 0.00 C ATOM 285 O GLN A 23 -1.912 -12.768 -8.990 1.00 0.00 O ATOM 286 CB GLN A 23 -2.608 -10.167 -9.412 1.00 0.00 C ATOM 287 CG GLN A 23 -3.432 -9.141 -10.172 1.00 0.00 C ATOM 288 CD GLN A 23 -4.600 -9.763 -10.913 1.00 0.00 C ATOM 289 OE1 GLN A 23 -4.680 -10.983 -11.057 1.00 0.00 O ATOM 290 NE2 GLN A 23 -5.514 -8.925 -11.387 1.00 0.00 N ATOM 0 H GLN A 23 -4.456 -9.826 -7.013 1.00 0.00 H new ATOM 0 HA GLN A 23 -4.425 -11.150 -8.820 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -1.809 -9.654 -8.876 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -2.133 -10.840 -10.126 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -3.807 -8.392 -9.474 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -2.791 -8.621 -10.884 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -5.408 -7.921 -11.245 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -6.323 -9.286 -11.894 1.00 0.00 H new ATOM 299 N ASP A 24 -3.178 -13.047 -7.152 1.00 0.00 N ATOM 300 CA ASP A 24 -2.631 -14.363 -6.841 1.00 0.00 C ATOM 301 C ASP A 24 -1.117 -14.295 -6.669 1.00 0.00 C ATOM 302 O ASP A 24 -0.394 -15.194 -7.099 1.00 0.00 O ATOM 303 CB ASP A 24 -2.987 -15.360 -7.945 1.00 0.00 C ATOM 304 CG ASP A 24 -2.456 -16.751 -7.662 1.00 0.00 C ATOM 305 OD1 ASP A 24 -2.437 -17.149 -6.479 1.00 0.00 O ATOM 306 OD2 ASP A 24 -2.058 -17.442 -8.624 1.00 0.00 O ATOM 0 H ASP A 24 -3.887 -12.719 -6.496 1.00 0.00 H new ATOM 0 HA ASP A 24 -3.070 -14.700 -5.902 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -4.070 -15.403 -8.056 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -2.584 -15.006 -8.894 1.00 0.00 H new ATOM 311 N GLN A 25 -0.645 -13.224 -6.039 1.00 0.00 N ATOM 312 CA GLN A 25 0.783 -13.039 -5.813 1.00 0.00 C ATOM 313 C GLN A 25 1.036 -12.325 -4.489 1.00 0.00 C ATOM 314 O GLN A 25 0.215 -11.542 -4.011 1.00 0.00 O ATOM 315 CB GLN A 25 1.404 -12.243 -6.962 1.00 0.00 C ATOM 316 CG GLN A 25 1.260 -12.917 -8.317 1.00 0.00 C ATOM 317 CD GLN A 25 2.361 -13.923 -8.588 1.00 0.00 C ATOM 318 OE1 GLN A 25 2.192 -15.122 -8.360 1.00 0.00 O ATOM 319 NE2 GLN A 25 3.497 -13.441 -9.077 1.00 0.00 N ATOM 0 H GLN A 25 -1.231 -12.472 -5.676 1.00 0.00 H new ATOM 0 HA GLN A 25 1.249 -14.023 -5.769 1.00 0.00 H new ATOM 0 HB2 GLN A 25 0.938 -11.258 -7.004 1.00 0.00 H new ATOM 0 HB3 GLN A 25 2.462 -12.086 -6.754 1.00 0.00 H new ATOM 0 HG2 GLN A 25 0.294 -13.419 -8.368 1.00 0.00 H new ATOM 0 HG3 GLN A 25 1.266 -12.158 -9.099 1.00 0.00 H new ATOM 0 HE21 GLN A 25 3.594 -12.441 -9.251 1.00 0.00 H new ATOM 0 HE22 GLN A 25 4.273 -14.071 -9.279 1.00 0.00 H new ATOM 328 N PRO A 26 2.199 -12.601 -3.880 1.00 0.00 N ATOM 329 CA PRO A 26 2.588 -11.996 -2.603 1.00 0.00 C ATOM 330 C PRO A 26 2.897 -10.508 -2.737 1.00 0.00 C ATOM 331 O PRO A 26 3.788 -10.116 -3.490 1.00 0.00 O ATOM 332 CB PRO A 26 3.848 -12.771 -2.211 1.00 0.00 C ATOM 333 CG PRO A 26 4.408 -13.261 -3.502 1.00 0.00 C ATOM 334 CD PRO A 26 3.225 -13.525 -4.393 1.00 0.00 C ATOM 0 HA PRO A 26 1.789 -12.055 -1.864 1.00 0.00 H new ATOM 0 HB2 PRO A 26 4.559 -12.132 -1.688 1.00 0.00 H new ATOM 0 HB3 PRO A 26 3.612 -13.599 -1.542 1.00 0.00 H new ATOM 0 HG2 PRO A 26 5.073 -12.520 -3.945 1.00 0.00 H new ATOM 0 HG3 PRO A 26 4.995 -14.167 -3.354 1.00 0.00 H new ATOM 0 HD2 PRO A 26 3.458 -13.327 -5.439 1.00 0.00 H new ATOM 0 HD3 PRO A 26 2.898 -14.563 -4.330 1.00 0.00 H new ATOM 342 N TRP A 27 2.158 -9.687 -2.002 1.00 0.00 N ATOM 343 CA TRP A 27 2.354 -8.242 -2.038 1.00 0.00 C ATOM 344 C TRP A 27 2.370 -7.658 -0.630 1.00 0.00 C ATOM 345 O TRP A 27 1.858 -8.267 0.310 1.00 0.00 O ATOM 346 CB TRP A 27 1.254 -7.578 -2.867 1.00 0.00 C ATOM 347 CG TRP A 27 1.518 -7.612 -4.342 1.00 0.00 C ATOM 348 CD1 TRP A 27 1.263 -8.647 -5.196 1.00 0.00 C ATOM 349 CD2 TRP A 27 2.089 -6.566 -5.135 1.00 0.00 C ATOM 350 NE1 TRP A 27 1.642 -8.307 -6.472 1.00 0.00 N ATOM 351 CE2 TRP A 27 2.151 -7.036 -6.462 1.00 0.00 C ATOM 352 CE3 TRP A 27 2.552 -5.278 -4.854 1.00 0.00 C ATOM 353 CZ2 TRP A 27 2.658 -6.262 -7.502 1.00 0.00 C ATOM 354 CZ3 TRP A 27 3.056 -4.511 -5.888 1.00 0.00 C ATOM 355 CH2 TRP A 27 3.105 -5.004 -7.199 1.00 0.00 C ATOM 0 H TRP A 27 1.417 -9.996 -1.373 1.00 0.00 H new ATOM 0 HA TRP A 27 3.320 -8.044 -2.503 1.00 0.00 H new ATOM 0 HB2 TRP A 27 0.306 -8.075 -2.664 1.00 0.00 H new ATOM 0 HB3 TRP A 27 1.145 -6.541 -2.549 1.00 0.00 H new ATOM 0 HD1 TRP A 27 0.828 -9.593 -4.910 1.00 0.00 H new ATOM 0 HE1 TRP A 27 1.558 -8.905 -7.294 1.00 0.00 H new ATOM 0 HE3 TRP A 27 2.517 -4.889 -3.847 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 2.697 -6.641 -8.513 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 3.418 -3.515 -5.682 1.00 0.00 H new ATOM 0 HH2 TRP A 27 3.503 -4.380 -7.985 1.00 0.00 H new ATOM 366 N HIS A 28 2.960 -6.476 -0.490 1.00 0.00 N ATOM 367 CA HIS A 28 3.041 -5.810 0.805 1.00 0.00 C ATOM 368 C HIS A 28 2.129 -4.587 0.845 1.00 0.00 C ATOM 369 O HIS A 28 1.742 -4.055 -0.195 1.00 0.00 O ATOM 370 CB HIS A 28 4.482 -5.395 1.100 1.00 0.00 C ATOM 371 CG HIS A 28 5.424 -6.552 1.229 1.00 0.00 C ATOM 372 ND1 HIS A 28 6.736 -6.414 1.631 1.00 0.00 N ATOM 373 CD2 HIS A 28 5.237 -7.875 1.009 1.00 0.00 C ATOM 374 CE1 HIS A 28 7.315 -7.601 1.651 1.00 0.00 C ATOM 375 NE2 HIS A 28 6.427 -8.505 1.277 1.00 0.00 N ATOM 0 H HIS A 28 3.389 -5.959 -1.257 1.00 0.00 H new ATOM 0 HA HIS A 28 2.710 -6.514 1.569 1.00 0.00 H new ATOM 0 HB2 HIS A 28 4.833 -4.739 0.304 1.00 0.00 H new ATOM 0 HB3 HIS A 28 4.503 -4.815 2.023 1.00 0.00 H new ATOM 0 HD1 HIS A 28 7.189 -5.533 1.875 1.00 0.00 H new ATOM 0 HD2 HIS A 28 4.322 -8.347 0.683 1.00 0.00 H new ATOM 0 HE1 HIS A 28 8.340 -7.799 1.926 1.00 0.00 H new ATOM 383 N ALA A 29 1.789 -4.148 2.052 1.00 0.00 N ATOM 384 CA ALA A 29 0.924 -2.988 2.228 1.00 0.00 C ATOM 385 C ALA A 29 1.587 -1.723 1.693 1.00 0.00 C ATOM 386 O ALA A 29 0.910 -0.797 1.245 1.00 0.00 O ATOM 387 CB ALA A 29 0.562 -2.816 3.696 1.00 0.00 C ATOM 0 H ALA A 29 2.100 -4.578 2.923 1.00 0.00 H new ATOM 0 HA ALA A 29 0.011 -3.158 1.658 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -0.084 -1.946 3.812 1.00 0.00 H new ATOM 0 HB2 ALA A 29 0.040 -3.705 4.049 1.00 0.00 H new ATOM 0 HB3 ALA A 29 1.471 -2.673 4.281 1.00 0.00 H new ATOM 393 N ASP A 30 2.914 -1.689 1.745 1.00 0.00 N ATOM 394 CA ASP A 30 3.669 -0.537 1.265 1.00 0.00 C ATOM 395 C ASP A 30 4.058 -0.714 -0.199 1.00 0.00 C ATOM 396 O ASP A 30 4.304 0.262 -0.910 1.00 0.00 O ATOM 397 CB ASP A 30 4.922 -0.331 2.118 1.00 0.00 C ATOM 398 CG ASP A 30 4.595 -0.085 3.577 1.00 0.00 C ATOM 399 OD1 ASP A 30 4.466 -1.073 4.330 1.00 0.00 O ATOM 400 OD2 ASP A 30 4.468 1.095 3.967 1.00 0.00 O ATOM 0 H ASP A 30 3.489 -2.446 2.115 1.00 0.00 H new ATOM 0 HA ASP A 30 3.033 0.344 1.349 1.00 0.00 H new ATOM 0 HB2 ASP A 30 5.563 -1.209 2.035 1.00 0.00 H new ATOM 0 HB3 ASP A 30 5.488 0.515 1.728 1.00 0.00 H new ATOM 405 N CYS A 31 4.114 -1.965 -0.644 1.00 0.00 N ATOM 406 CA CYS A 31 4.475 -2.271 -2.023 1.00 0.00 C ATOM 407 C CYS A 31 3.249 -2.217 -2.931 1.00 0.00 C ATOM 408 O CYS A 31 3.362 -1.964 -4.131 1.00 0.00 O ATOM 409 CB CYS A 31 5.125 -3.653 -2.108 1.00 0.00 C ATOM 410 SG CYS A 31 6.756 -3.757 -1.302 1.00 0.00 S ATOM 0 H CYS A 31 3.914 -2.783 -0.069 1.00 0.00 H new ATOM 0 HA CYS A 31 5.189 -1.520 -2.360 1.00 0.00 H new ATOM 0 HB2 CYS A 31 4.459 -4.385 -1.652 1.00 0.00 H new ATOM 0 HB3 CYS A 31 5.232 -3.929 -3.157 1.00 0.00 H new ATOM 415 N PHE A 32 2.078 -2.457 -2.350 1.00 0.00 N ATOM 416 CA PHE A 32 0.831 -2.436 -3.106 1.00 0.00 C ATOM 417 C PHE A 32 0.299 -1.012 -3.239 1.00 0.00 C ATOM 418 O PHE A 32 -0.907 -0.796 -3.350 1.00 0.00 O ATOM 419 CB PHE A 32 -0.215 -3.322 -2.427 1.00 0.00 C ATOM 420 CG PHE A 32 -1.462 -3.510 -3.244 1.00 0.00 C ATOM 421 CD1 PHE A 32 -1.416 -4.174 -4.459 1.00 0.00 C ATOM 422 CD2 PHE A 32 -2.679 -3.023 -2.796 1.00 0.00 C ATOM 423 CE1 PHE A 32 -2.561 -4.350 -5.213 1.00 0.00 C ATOM 424 CE2 PHE A 32 -3.828 -3.196 -3.545 1.00 0.00 C ATOM 425 CZ PHE A 32 -3.768 -3.859 -4.756 1.00 0.00 C ATOM 0 H PHE A 32 1.967 -2.668 -1.358 1.00 0.00 H new ATOM 0 HA PHE A 32 1.033 -2.824 -4.104 1.00 0.00 H new ATOM 0 HB2 PHE A 32 0.225 -4.298 -2.221 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -0.483 -2.883 -1.466 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -0.474 -4.559 -4.821 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -2.731 -2.502 -1.851 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -2.512 -4.871 -6.158 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -4.771 -2.813 -3.184 1.00 0.00 H new ATOM 0 HZ PHE A 32 -4.664 -3.993 -5.344 1.00 0.00 H new ATOM 435 N VAL A 33 1.210 -0.044 -3.228 1.00 0.00 N ATOM 436 CA VAL A 33 0.834 1.360 -3.348 1.00 0.00 C ATOM 437 C VAL A 33 1.080 1.876 -4.762 1.00 0.00 C ATOM 438 O VAL A 33 2.010 1.438 -5.441 1.00 0.00 O ATOM 439 CB VAL A 33 1.613 2.237 -2.350 1.00 0.00 C ATOM 440 CG1 VAL A 33 1.429 1.723 -0.931 1.00 0.00 C ATOM 441 CG2 VAL A 33 3.087 2.286 -2.722 1.00 0.00 C ATOM 0 H VAL A 33 2.213 -0.206 -3.137 1.00 0.00 H new ATOM 0 HA VAL A 33 -0.230 1.423 -3.122 1.00 0.00 H new ATOM 0 HB VAL A 33 1.216 3.251 -2.397 1.00 0.00 H new ATOM 0 HG11 VAL A 33 1.987 2.355 -0.240 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.371 1.746 -0.670 1.00 0.00 H new ATOM 0 HG13 VAL A 33 1.797 0.699 -0.864 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.622 2.910 -2.006 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.500 1.278 -2.705 1.00 0.00 H new ATOM 0 HG23 VAL A 33 3.196 2.706 -3.722 1.00 0.00 H new ATOM 451 N CYS A 34 0.242 2.809 -5.200 1.00 0.00 N ATOM 452 CA CYS A 34 0.367 3.385 -6.533 1.00 0.00 C ATOM 453 C CYS A 34 1.823 3.724 -6.844 1.00 0.00 C ATOM 454 O CYS A 34 2.663 3.782 -5.947 1.00 0.00 O ATOM 455 CB CYS A 34 -0.496 4.643 -6.651 1.00 0.00 C ATOM 456 SG CYS A 34 0.192 6.100 -5.802 1.00 0.00 S ATOM 0 H CYS A 34 -0.532 3.183 -4.650 1.00 0.00 H new ATOM 0 HA CYS A 34 0.021 2.646 -7.255 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.630 4.881 -7.706 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.485 4.432 -6.244 1.00 0.00 H new ATOM 461 N VAL A 35 2.112 3.946 -8.122 1.00 0.00 N ATOM 462 CA VAL A 35 3.465 4.280 -8.553 1.00 0.00 C ATOM 463 C VAL A 35 3.622 5.783 -8.755 1.00 0.00 C ATOM 464 O VAL A 35 4.334 6.229 -9.655 1.00 0.00 O ATOM 465 CB VAL A 35 3.832 3.555 -9.861 1.00 0.00 C ATOM 466 CG1 VAL A 35 3.847 2.049 -9.652 1.00 0.00 C ATOM 467 CG2 VAL A 35 2.865 3.938 -10.971 1.00 0.00 C ATOM 0 H VAL A 35 1.428 3.901 -8.877 1.00 0.00 H new ATOM 0 HA VAL A 35 4.140 3.951 -7.763 1.00 0.00 H new ATOM 0 HB VAL A 35 4.833 3.865 -10.159 1.00 0.00 H new ATOM 0 HG11 VAL A 35 4.108 1.554 -10.588 1.00 0.00 H new ATOM 0 HG12 VAL A 35 4.583 1.795 -8.889 1.00 0.00 H new ATOM 0 HG13 VAL A 35 2.860 1.717 -9.329 1.00 0.00 H new ATOM 0 HG21 VAL A 35 3.139 3.417 -11.888 1.00 0.00 H new ATOM 0 HG22 VAL A 35 1.852 3.658 -10.683 1.00 0.00 H new ATOM 0 HG23 VAL A 35 2.911 5.014 -11.138 1.00 0.00 H new ATOM 477 N THR A 36 2.951 6.561 -7.912 1.00 0.00 N ATOM 478 CA THR A 36 3.015 8.015 -7.998 1.00 0.00 C ATOM 479 C THR A 36 3.291 8.635 -6.633 1.00 0.00 C ATOM 480 O THR A 36 4.396 9.109 -6.367 1.00 0.00 O ATOM 481 CB THR A 36 1.708 8.602 -8.561 1.00 0.00 C ATOM 482 OG1 THR A 36 1.392 7.984 -9.814 1.00 0.00 O ATOM 483 CG2 THR A 36 1.827 10.107 -8.749 1.00 0.00 C ATOM 0 H THR A 36 2.357 6.209 -7.162 1.00 0.00 H new ATOM 0 HA THR A 36 3.834 8.256 -8.675 1.00 0.00 H new ATOM 0 HB THR A 36 0.910 8.403 -7.846 1.00 0.00 H new ATOM 0 HG1 THR A 36 0.654 8.467 -10.240 1.00 0.00 H new ATOM 0 HG21 THR A 36 0.891 10.499 -9.148 1.00 0.00 H new ATOM 0 HG22 THR A 36 2.038 10.578 -7.789 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.637 10.324 -9.445 1.00 0.00 H new ATOM 491 N CYS A 37 2.280 8.628 -5.770 1.00 0.00 N ATOM 492 CA CYS A 37 2.414 9.189 -4.431 1.00 0.00 C ATOM 493 C CYS A 37 2.607 8.086 -3.395 1.00 0.00 C ATOM 494 O CYS A 37 2.797 8.359 -2.210 1.00 0.00 O ATOM 495 CB CYS A 37 1.179 10.023 -4.080 1.00 0.00 C ATOM 496 SG CYS A 37 -0.307 9.034 -3.720 1.00 0.00 S ATOM 0 H CYS A 37 1.359 8.240 -5.974 1.00 0.00 H new ATOM 0 HA CYS A 37 3.295 9.831 -4.420 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.407 10.645 -3.214 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.962 10.698 -4.908 1.00 0.00 H new ATOM 501 N SER A 38 2.559 6.838 -3.852 1.00 0.00 N ATOM 502 CA SER A 38 2.726 5.693 -2.965 1.00 0.00 C ATOM 503 C SER A 38 1.611 5.645 -1.924 1.00 0.00 C ATOM 504 O SER A 38 1.870 5.607 -0.721 1.00 0.00 O ATOM 505 CB SER A 38 4.087 5.754 -2.268 1.00 0.00 C ATOM 506 OG SER A 38 5.121 5.308 -3.129 1.00 0.00 O ATOM 0 H SER A 38 2.406 6.595 -4.831 1.00 0.00 H new ATOM 0 HA SER A 38 2.676 4.787 -3.569 1.00 0.00 H new ATOM 0 HB2 SER A 38 4.290 6.776 -1.949 1.00 0.00 H new ATOM 0 HB3 SER A 38 4.067 5.138 -1.369 1.00 0.00 H new ATOM 0 HG SER A 38 5.981 5.358 -2.661 1.00 0.00 H new ATOM 512 N LYS A 39 0.369 5.647 -2.397 1.00 0.00 N ATOM 513 CA LYS A 39 -0.787 5.603 -1.510 1.00 0.00 C ATOM 514 C LYS A 39 -1.158 4.162 -1.171 1.00 0.00 C ATOM 515 O LYS A 39 -1.075 3.273 -2.018 1.00 0.00 O ATOM 516 CB LYS A 39 -1.980 6.308 -2.158 1.00 0.00 C ATOM 517 CG LYS A 39 -3.221 6.333 -1.283 1.00 0.00 C ATOM 518 CD LYS A 39 -4.068 7.566 -1.550 1.00 0.00 C ATOM 519 CE LYS A 39 -3.626 8.742 -0.694 1.00 0.00 C ATOM 520 NZ LYS A 39 -3.935 8.527 0.747 1.00 0.00 N ATOM 0 H LYS A 39 0.138 5.679 -3.390 1.00 0.00 H new ATOM 0 HA LYS A 39 -0.525 6.120 -0.587 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -1.697 7.332 -2.402 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -2.219 5.810 -3.098 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -3.814 5.437 -1.466 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -2.928 6.313 -0.233 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -3.998 7.835 -2.604 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -5.115 7.340 -1.347 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -2.554 8.897 -0.816 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -4.121 9.649 -1.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -3.958 9.444 1.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -4.861 8.062 0.838 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -3.202 7.925 1.173 1.00 0.00 H new ATOM 534 N LYS A 40 -1.568 3.939 0.073 1.00 0.00 N ATOM 535 CA LYS A 40 -1.954 2.607 0.525 1.00 0.00 C ATOM 536 C LYS A 40 -3.241 2.154 -0.157 1.00 0.00 C ATOM 537 O LYS A 40 -4.326 2.247 0.417 1.00 0.00 O ATOM 538 CB LYS A 40 -2.138 2.594 2.044 1.00 0.00 C ATOM 539 CG LYS A 40 -0.891 3.000 2.811 1.00 0.00 C ATOM 540 CD LYS A 40 -0.730 4.510 2.855 1.00 0.00 C ATOM 541 CE LYS A 40 0.046 4.952 4.087 1.00 0.00 C ATOM 542 NZ LYS A 40 -0.790 4.899 5.318 1.00 0.00 N ATOM 0 H LYS A 40 -1.642 4.664 0.787 1.00 0.00 H new ATOM 0 HA LYS A 40 -1.157 1.914 0.256 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -2.953 3.268 2.309 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -2.437 1.594 2.357 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -0.944 2.609 3.827 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -0.014 2.553 2.343 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -0.213 4.848 1.957 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -1.713 4.982 2.854 1.00 0.00 H new ATOM 0 HE2 LYS A 40 0.920 4.313 4.214 1.00 0.00 H new ATOM 0 HE3 LYS A 40 0.412 5.968 3.940 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -0.279 5.348 6.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -1.684 5.404 5.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -0.992 3.907 5.558 1.00 0.00 H new ATOM 556 N LEU A 41 -3.112 1.661 -1.384 1.00 0.00 N ATOM 557 CA LEU A 41 -4.266 1.190 -2.144 1.00 0.00 C ATOM 558 C LEU A 41 -5.050 0.148 -1.354 1.00 0.00 C ATOM 559 O LEU A 41 -6.190 -0.172 -1.691 1.00 0.00 O ATOM 560 CB LEU A 41 -3.814 0.600 -3.481 1.00 0.00 C ATOM 561 CG LEU A 41 -2.994 1.526 -4.381 1.00 0.00 C ATOM 562 CD1 LEU A 41 -2.521 0.783 -5.621 1.00 0.00 C ATOM 563 CD2 LEU A 41 -3.809 2.751 -4.769 1.00 0.00 C ATOM 0 H LEU A 41 -2.221 1.577 -1.874 1.00 0.00 H new ATOM 0 HA LEU A 41 -4.919 2.042 -2.332 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -3.224 -0.294 -3.280 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.699 0.281 -4.032 1.00 0.00 H new ATOM 0 HG LEU A 41 -2.117 1.859 -3.826 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -1.939 1.457 -6.250 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -1.900 -0.062 -5.324 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -3.384 0.421 -6.179 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -3.210 3.399 -5.409 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -4.704 2.437 -5.306 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -4.097 3.296 -3.870 1.00 0.00 H new ATOM 575 N ALA A 42 -4.433 -0.377 -0.301 1.00 0.00 N ATOM 576 CA ALA A 42 -5.075 -1.380 0.540 1.00 0.00 C ATOM 577 C ALA A 42 -6.546 -1.047 0.766 1.00 0.00 C ATOM 578 O ALA A 42 -6.885 0.062 1.178 1.00 0.00 O ATOM 579 CB ALA A 42 -4.347 -1.496 1.871 1.00 0.00 C ATOM 0 H ALA A 42 -3.489 -0.124 -0.010 1.00 0.00 H new ATOM 0 HA ALA A 42 -5.022 -2.339 0.025 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -4.837 -2.248 2.489 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.312 -1.789 1.695 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -4.370 -0.534 2.383 1.00 0.00 H new ATOM 585 N GLY A 43 -7.416 -2.014 0.492 1.00 0.00 N ATOM 586 CA GLY A 43 -8.840 -1.803 0.671 1.00 0.00 C ATOM 587 C GLY A 43 -9.272 -0.402 0.284 1.00 0.00 C ATOM 588 O GLY A 43 -10.169 0.170 0.902 1.00 0.00 O ATOM 0 H GLY A 43 -7.160 -2.940 0.149 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -9.390 -2.528 0.071 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -9.103 -1.986 1.713 1.00 0.00 H new ATOM 592 N GLN A 44 -8.631 0.151 -0.741 1.00 0.00 N ATOM 593 CA GLN A 44 -8.953 1.494 -1.207 1.00 0.00 C ATOM 594 C GLN A 44 -9.222 1.500 -2.708 1.00 0.00 C ATOM 595 O GLN A 44 -8.691 0.669 -3.447 1.00 0.00 O ATOM 596 CB GLN A 44 -7.812 2.458 -0.878 1.00 0.00 C ATOM 597 CG GLN A 44 -7.796 3.702 -1.751 1.00 0.00 C ATOM 598 CD GLN A 44 -7.192 4.902 -1.047 1.00 0.00 C ATOM 599 OE1 GLN A 44 -6.107 5.363 -1.403 1.00 0.00 O ATOM 600 NE2 GLN A 44 -7.893 5.414 -0.043 1.00 0.00 N ATOM 0 H GLN A 44 -7.886 -0.310 -1.264 1.00 0.00 H new ATOM 0 HA GLN A 44 -9.857 1.822 -0.693 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -7.891 2.758 0.167 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -6.862 1.935 -0.988 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -7.230 3.496 -2.660 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -8.815 3.940 -2.057 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -8.788 5.000 0.218 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -7.537 6.222 0.468 1.00 0.00 H new ATOM 609 N ARG A 45 -10.048 2.440 -3.153 1.00 0.00 N ATOM 610 CA ARG A 45 -10.388 2.552 -4.567 1.00 0.00 C ATOM 611 C ARG A 45 -9.153 2.886 -5.398 1.00 0.00 C ATOM 612 O ARG A 45 -8.382 3.781 -5.052 1.00 0.00 O ATOM 613 CB ARG A 45 -11.459 3.625 -4.772 1.00 0.00 C ATOM 614 CG ARG A 45 -12.843 3.200 -4.308 1.00 0.00 C ATOM 615 CD ARG A 45 -13.544 2.347 -5.354 1.00 0.00 C ATOM 616 NE ARG A 45 -14.218 3.161 -6.362 1.00 0.00 N ATOM 617 CZ ARG A 45 -14.853 2.653 -7.413 1.00 0.00 C ATOM 618 NH1 ARG A 45 -14.899 1.340 -7.592 1.00 0.00 N ATOM 619 NH2 ARG A 45 -15.443 3.459 -8.286 1.00 0.00 N ATOM 0 H ARG A 45 -10.495 3.136 -2.555 1.00 0.00 H new ATOM 0 HA ARG A 45 -10.779 1.590 -4.899 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -11.166 4.527 -4.234 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -11.503 3.885 -5.830 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -12.760 2.640 -3.377 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -13.444 4.084 -4.096 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -12.816 1.698 -5.840 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -14.272 1.699 -4.865 1.00 0.00 H new ATOM 0 HE ARG A 45 -14.200 4.175 -6.253 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -14.446 0.718 -6.922 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -15.387 0.952 -8.399 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -15.409 4.469 -8.151 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -15.930 3.068 -9.092 1.00 0.00 H new ATOM 633 N PHE A 46 -8.971 2.159 -6.496 1.00 0.00 N ATOM 634 CA PHE A 46 -7.829 2.376 -7.376 1.00 0.00 C ATOM 635 C PHE A 46 -8.158 1.960 -8.807 1.00 0.00 C ATOM 636 O PHE A 46 -9.194 1.346 -9.065 1.00 0.00 O ATOM 637 CB PHE A 46 -6.614 1.595 -6.872 1.00 0.00 C ATOM 638 CG PHE A 46 -6.778 0.105 -6.965 1.00 0.00 C ATOM 639 CD1 PHE A 46 -6.743 -0.534 -8.193 1.00 0.00 C ATOM 640 CD2 PHE A 46 -6.968 -0.657 -5.823 1.00 0.00 C ATOM 641 CE1 PHE A 46 -6.895 -1.905 -8.281 1.00 0.00 C ATOM 642 CE2 PHE A 46 -7.120 -2.028 -5.904 1.00 0.00 C ATOM 643 CZ PHE A 46 -7.083 -2.653 -7.135 1.00 0.00 C ATOM 0 H PHE A 46 -9.600 1.415 -6.797 1.00 0.00 H new ATOM 0 HA PHE A 46 -7.595 3.441 -7.371 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -5.737 1.892 -7.447 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -6.422 1.867 -5.834 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -6.595 0.046 -9.092 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -6.998 -0.173 -4.858 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -6.867 -2.391 -9.245 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -7.267 -2.610 -5.006 1.00 0.00 H new ATOM 0 HZ PHE A 46 -7.201 -3.724 -7.202 1.00 0.00 H new ATOM 653 N THR A 47 -7.268 2.298 -9.735 1.00 0.00 N ATOM 654 CA THR A 47 -7.463 1.962 -11.139 1.00 0.00 C ATOM 655 C THR A 47 -6.266 1.197 -11.693 1.00 0.00 C ATOM 656 O THR A 47 -5.131 1.667 -11.622 1.00 0.00 O ATOM 657 CB THR A 47 -7.691 3.224 -11.993 1.00 0.00 C ATOM 658 OG1 THR A 47 -8.724 4.028 -11.412 1.00 0.00 O ATOM 659 CG2 THR A 47 -8.072 2.852 -13.418 1.00 0.00 C ATOM 0 H THR A 47 -6.405 2.805 -9.539 1.00 0.00 H new ATOM 0 HA THR A 47 -8.350 1.331 -11.192 1.00 0.00 H new ATOM 0 HB THR A 47 -6.761 3.791 -12.019 1.00 0.00 H new ATOM 0 HG1 THR A 47 -8.650 4.946 -11.746 1.00 0.00 H new ATOM 0 HG21 THR A 47 -8.228 3.759 -14.002 1.00 0.00 H new ATOM 0 HG22 THR A 47 -7.271 2.265 -13.867 1.00 0.00 H new ATOM 0 HG23 THR A 47 -8.990 2.265 -13.408 1.00 0.00 H new ATOM 667 N ALA A 48 -6.528 0.017 -12.245 1.00 0.00 N ATOM 668 CA ALA A 48 -5.472 -0.811 -12.813 1.00 0.00 C ATOM 669 C ALA A 48 -5.263 -0.497 -14.290 1.00 0.00 C ATOM 670 O ALA A 48 -6.141 -0.740 -15.118 1.00 0.00 O ATOM 671 CB ALA A 48 -5.799 -2.285 -12.627 1.00 0.00 C ATOM 0 H ALA A 48 -7.462 -0.387 -12.311 1.00 0.00 H new ATOM 0 HA ALA A 48 -4.545 -0.586 -12.285 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -5.001 -2.892 -13.056 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -5.891 -2.506 -11.564 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -6.739 -2.515 -13.128 1.00 0.00 H new ATOM 677 N VAL A 49 -4.094 0.047 -14.615 1.00 0.00 N ATOM 678 CA VAL A 49 -3.769 0.395 -15.993 1.00 0.00 C ATOM 679 C VAL A 49 -2.668 -0.505 -16.542 1.00 0.00 C ATOM 680 O VAL A 49 -1.633 -0.696 -15.904 1.00 0.00 O ATOM 681 CB VAL A 49 -3.323 1.864 -16.111 1.00 0.00 C ATOM 682 CG1 VAL A 49 -2.966 2.201 -17.551 1.00 0.00 C ATOM 683 CG2 VAL A 49 -4.409 2.794 -15.591 1.00 0.00 C ATOM 0 H VAL A 49 -3.356 0.256 -13.942 1.00 0.00 H new ATOM 0 HA VAL A 49 -4.677 0.251 -16.578 1.00 0.00 H new ATOM 0 HB VAL A 49 -2.432 2.005 -15.499 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -2.653 3.243 -17.614 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -2.152 1.557 -17.884 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -3.837 2.044 -18.188 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -4.077 3.828 -15.682 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -5.319 2.653 -16.174 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -4.610 2.568 -14.544 1.00 0.00 H new ATOM 693 N GLU A 50 -2.897 -1.055 -17.731 1.00 0.00 N ATOM 694 CA GLU A 50 -1.923 -1.935 -18.365 1.00 0.00 C ATOM 695 C GLU A 50 -0.499 -1.490 -18.047 1.00 0.00 C ATOM 696 O GLU A 50 0.410 -2.313 -17.936 1.00 0.00 O ATOM 697 CB GLU A 50 -2.135 -1.959 -19.880 1.00 0.00 C ATOM 698 CG GLU A 50 -2.087 -0.583 -20.523 1.00 0.00 C ATOM 699 CD GLU A 50 -1.820 -0.645 -22.015 1.00 0.00 C ATOM 700 OE1 GLU A 50 -2.761 -0.965 -22.772 1.00 0.00 O ATOM 701 OE2 GLU A 50 -0.672 -0.375 -22.425 1.00 0.00 O ATOM 0 H GLU A 50 -3.748 -0.907 -18.274 1.00 0.00 H new ATOM 0 HA GLU A 50 -2.068 -2.940 -17.969 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -1.372 -2.590 -20.335 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -3.099 -2.418 -20.096 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -3.033 -0.071 -20.348 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -1.310 0.011 -20.043 1.00 0.00 H new ATOM 708 N ASP A 51 -0.312 -0.183 -17.902 1.00 0.00 N ATOM 709 CA ASP A 51 1.001 0.373 -17.596 1.00 0.00 C ATOM 710 C ASP A 51 1.361 0.141 -16.133 1.00 0.00 C ATOM 711 O ASP A 51 2.304 -0.588 -15.824 1.00 0.00 O ATOM 712 CB ASP A 51 1.030 1.869 -17.911 1.00 0.00 C ATOM 713 CG ASP A 51 2.403 2.478 -17.701 1.00 0.00 C ATOM 714 OD1 ASP A 51 3.398 1.724 -17.737 1.00 0.00 O ATOM 715 OD2 ASP A 51 2.482 3.708 -17.503 1.00 0.00 O ATOM 0 H ASP A 51 -1.053 0.512 -17.991 1.00 0.00 H new ATOM 0 HA ASP A 51 1.738 -0.135 -18.217 1.00 0.00 H new ATOM 0 HB2 ASP A 51 0.720 2.026 -18.944 1.00 0.00 H new ATOM 0 HB3 ASP A 51 0.306 2.385 -17.279 1.00 0.00 H new ATOM 720 N GLN A 52 0.606 0.766 -15.236 1.00 0.00 N ATOM 721 CA GLN A 52 0.848 0.629 -13.804 1.00 0.00 C ATOM 722 C GLN A 52 -0.421 0.913 -13.008 1.00 0.00 C ATOM 723 O GLN A 52 -1.487 1.141 -13.580 1.00 0.00 O ATOM 724 CB GLN A 52 1.965 1.576 -13.361 1.00 0.00 C ATOM 725 CG GLN A 52 3.290 1.322 -14.061 1.00 0.00 C ATOM 726 CD GLN A 52 4.455 2.004 -13.370 1.00 0.00 C ATOM 727 OE1 GLN A 52 5.064 1.445 -12.457 1.00 0.00 O ATOM 728 NE2 GLN A 52 4.770 3.219 -13.802 1.00 0.00 N ATOM 0 H GLN A 52 -0.179 1.372 -15.475 1.00 0.00 H new ATOM 0 HA GLN A 52 1.154 -0.399 -13.610 1.00 0.00 H new ATOM 0 HB2 GLN A 52 1.655 2.604 -13.550 1.00 0.00 H new ATOM 0 HB3 GLN A 52 2.107 1.478 -12.285 1.00 0.00 H new ATOM 0 HG2 GLN A 52 3.475 0.249 -14.102 1.00 0.00 H new ATOM 0 HG3 GLN A 52 3.226 1.674 -15.090 1.00 0.00 H new ATOM 0 HE21 GLN A 52 4.238 3.644 -14.561 1.00 0.00 H new ATOM 0 HE22 GLN A 52 5.544 3.728 -13.374 1.00 0.00 H new ATOM 737 N TYR A 53 -0.300 0.897 -11.685 1.00 0.00 N ATOM 738 CA TYR A 53 -1.438 1.150 -10.810 1.00 0.00 C ATOM 739 C TYR A 53 -1.413 2.581 -10.283 1.00 0.00 C ATOM 740 O TYR A 53 -0.373 3.076 -9.847 1.00 0.00 O ATOM 741 CB TYR A 53 -1.438 0.164 -9.641 1.00 0.00 C ATOM 742 CG TYR A 53 -1.134 -1.260 -10.049 1.00 0.00 C ATOM 743 CD1 TYR A 53 -1.914 -1.913 -10.996 1.00 0.00 C ATOM 744 CD2 TYR A 53 -0.069 -1.953 -9.487 1.00 0.00 C ATOM 745 CE1 TYR A 53 -1.641 -3.214 -11.372 1.00 0.00 C ATOM 746 CE2 TYR A 53 0.212 -3.253 -9.858 1.00 0.00 C ATOM 747 CZ TYR A 53 -0.576 -3.880 -10.800 1.00 0.00 C ATOM 748 OH TYR A 53 -0.300 -5.176 -11.171 1.00 0.00 O ATOM 0 H TYR A 53 0.575 0.711 -11.195 1.00 0.00 H new ATOM 0 HA TYR A 53 -2.349 1.013 -11.392 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -0.702 0.487 -8.905 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -2.412 0.193 -9.152 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -2.748 -1.394 -11.446 1.00 0.00 H new ATOM 0 HD2 TYR A 53 0.550 -1.467 -8.747 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -2.257 -3.707 -12.109 1.00 0.00 H new ATOM 0 HE2 TYR A 53 1.045 -3.776 -9.412 1.00 0.00 H new ATOM 0 HH TYR A 53 0.482 -5.499 -10.676 1.00 0.00 H new ATOM 758 N TYR A 54 -2.565 3.241 -10.327 1.00 0.00 N ATOM 759 CA TYR A 54 -2.676 4.617 -9.856 1.00 0.00 C ATOM 760 C TYR A 54 -3.881 4.781 -8.935 1.00 0.00 C ATOM 761 O TYR A 54 -5.011 4.464 -9.308 1.00 0.00 O ATOM 762 CB TYR A 54 -2.791 5.576 -11.041 1.00 0.00 C ATOM 763 CG TYR A 54 -1.585 5.559 -11.953 1.00 0.00 C ATOM 764 CD1 TYR A 54 -1.410 4.545 -12.887 1.00 0.00 C ATOM 765 CD2 TYR A 54 -0.621 6.557 -11.882 1.00 0.00 C ATOM 766 CE1 TYR A 54 -0.310 4.525 -13.722 1.00 0.00 C ATOM 767 CE2 TYR A 54 0.482 6.545 -12.713 1.00 0.00 C ATOM 768 CZ TYR A 54 0.633 5.527 -13.632 1.00 0.00 C ATOM 769 OH TYR A 54 1.731 5.512 -14.461 1.00 0.00 O ATOM 0 H TYR A 54 -3.435 2.846 -10.684 1.00 0.00 H new ATOM 0 HA TYR A 54 -1.775 4.855 -9.291 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -3.678 5.319 -11.620 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -2.938 6.589 -10.665 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -2.147 3.759 -12.961 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -0.736 7.356 -11.165 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -0.189 3.729 -14.442 1.00 0.00 H new ATOM 0 HE2 TYR A 54 1.222 7.328 -12.644 1.00 0.00 H new ATOM 0 HH TYR A 54 2.296 6.289 -14.269 1.00 0.00 H new ATOM 779 N CYS A 55 -3.632 5.281 -7.729 1.00 0.00 N ATOM 780 CA CYS A 55 -4.694 5.489 -6.753 1.00 0.00 C ATOM 781 C CYS A 55 -5.666 6.566 -7.227 1.00 0.00 C ATOM 782 O CYS A 55 -5.257 7.581 -7.792 1.00 0.00 O ATOM 783 CB CYS A 55 -4.101 5.883 -5.398 1.00 0.00 C ATOM 784 SG CYS A 55 -3.499 7.601 -5.322 1.00 0.00 S ATOM 0 H CYS A 55 -2.703 5.550 -7.405 1.00 0.00 H new ATOM 0 HA CYS A 55 -5.241 4.553 -6.644 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -4.858 5.740 -4.627 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -3.276 5.210 -5.164 1.00 0.00 H new ATOM 789 N VAL A 56 -6.954 6.338 -6.993 1.00 0.00 N ATOM 790 CA VAL A 56 -7.984 7.288 -7.395 1.00 0.00 C ATOM 791 C VAL A 56 -7.474 8.722 -7.307 1.00 0.00 C ATOM 792 O VAL A 56 -7.651 9.513 -8.234 1.00 0.00 O ATOM 793 CB VAL A 56 -9.247 7.150 -6.523 1.00 0.00 C ATOM 794 CG1 VAL A 56 -10.286 8.188 -6.919 1.00 0.00 C ATOM 795 CG2 VAL A 56 -9.817 5.744 -6.632 1.00 0.00 C ATOM 0 H VAL A 56 -7.309 5.503 -6.527 1.00 0.00 H new ATOM 0 HA VAL A 56 -8.239 7.059 -8.430 1.00 0.00 H new ATOM 0 HB VAL A 56 -8.971 7.326 -5.483 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -11.171 8.075 -6.292 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -9.872 9.187 -6.785 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -10.561 8.047 -7.964 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -10.709 5.664 -6.010 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -10.079 5.537 -7.670 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -9.073 5.023 -6.294 1.00 0.00 H new ATOM 805 N ASP A 57 -6.839 9.050 -6.187 1.00 0.00 N ATOM 806 CA ASP A 57 -6.301 10.389 -5.978 1.00 0.00 C ATOM 807 C ASP A 57 -5.405 10.803 -7.142 1.00 0.00 C ATOM 808 O ASP A 57 -5.514 11.915 -7.659 1.00 0.00 O ATOM 809 CB ASP A 57 -5.514 10.447 -4.668 1.00 0.00 C ATOM 810 CG ASP A 57 -6.384 10.829 -3.487 1.00 0.00 C ATOM 811 OD1 ASP A 57 -7.131 11.824 -3.597 1.00 0.00 O ATOM 812 OD2 ASP A 57 -6.319 10.133 -2.452 1.00 0.00 O ATOM 0 H ASP A 57 -6.684 8.407 -5.410 1.00 0.00 H new ATOM 0 HA ASP A 57 -7.138 11.085 -5.921 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -5.056 9.476 -4.479 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -4.703 11.168 -4.766 1.00 0.00 H new ATOM 817 N CYS A 58 -4.518 9.900 -7.549 1.00 0.00 N ATOM 818 CA CYS A 58 -3.602 10.171 -8.650 1.00 0.00 C ATOM 819 C CYS A 58 -4.303 10.001 -9.995 1.00 0.00 C ATOM 820 O CYS A 58 -4.362 10.933 -10.798 1.00 0.00 O ATOM 821 CB CYS A 58 -2.390 9.240 -8.573 1.00 0.00 C ATOM 822 SG CYS A 58 -1.288 9.570 -7.160 1.00 0.00 S ATOM 0 H CYS A 58 -4.415 8.975 -7.132 1.00 0.00 H new ATOM 0 HA CYS A 58 -3.265 11.204 -8.564 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -2.740 8.209 -8.514 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -1.817 9.330 -9.496 1.00 0.00 H new ATOM 827 N TYR A 59 -4.832 8.806 -10.233 1.00 0.00 N ATOM 828 CA TYR A 59 -5.526 8.513 -11.481 1.00 0.00 C ATOM 829 C TYR A 59 -6.447 9.664 -11.875 1.00 0.00 C ATOM 830 O TYR A 59 -6.376 10.178 -12.992 1.00 0.00 O ATOM 831 CB TYR A 59 -6.335 7.221 -11.348 1.00 0.00 C ATOM 832 CG TYR A 59 -7.026 6.805 -12.626 1.00 0.00 C ATOM 833 CD1 TYR A 59 -6.319 6.194 -13.655 1.00 0.00 C ATOM 834 CD2 TYR A 59 -8.386 7.023 -12.807 1.00 0.00 C ATOM 835 CE1 TYR A 59 -6.946 5.813 -14.825 1.00 0.00 C ATOM 836 CE2 TYR A 59 -9.022 6.644 -13.973 1.00 0.00 C ATOM 837 CZ TYR A 59 -8.298 6.039 -14.979 1.00 0.00 C ATOM 838 OH TYR A 59 -8.928 5.661 -16.143 1.00 0.00 O ATOM 0 H TYR A 59 -4.793 8.025 -9.578 1.00 0.00 H new ATOM 0 HA TYR A 59 -4.777 8.386 -12.263 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -5.672 6.418 -11.026 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -7.083 7.350 -10.566 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -5.261 6.014 -13.537 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -8.956 7.497 -12.022 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -6.381 5.341 -15.615 1.00 0.00 H new ATOM 0 HE2 TYR A 59 -10.080 6.820 -14.096 1.00 0.00 H new ATOM 0 HH TYR A 59 -9.879 5.890 -16.089 1.00 0.00 H new ATOM 848 N LYS A 60 -7.312 10.064 -10.950 1.00 0.00 N ATOM 849 CA LYS A 60 -8.247 11.155 -11.197 1.00 0.00 C ATOM 850 C LYS A 60 -7.520 12.386 -11.729 1.00 0.00 C ATOM 851 O LYS A 60 -8.000 13.055 -12.642 1.00 0.00 O ATOM 852 CB LYS A 60 -8.999 11.511 -9.912 1.00 0.00 C ATOM 853 CG LYS A 60 -10.189 12.428 -10.137 1.00 0.00 C ATOM 854 CD LYS A 60 -10.553 13.190 -8.874 1.00 0.00 C ATOM 855 CE LYS A 60 -11.740 14.113 -9.103 1.00 0.00 C ATOM 856 NZ LYS A 60 -13.036 13.417 -8.877 1.00 0.00 N ATOM 0 H LYS A 60 -7.385 9.649 -10.021 1.00 0.00 H new ATOM 0 HA LYS A 60 -8.962 10.823 -11.950 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -9.344 10.593 -9.437 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -8.308 11.990 -9.218 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -9.960 13.134 -10.935 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -11.045 11.840 -10.468 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -10.788 12.484 -8.077 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -9.695 13.774 -8.540 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -11.667 14.971 -8.434 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -11.708 14.499 -10.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -13.820 14.080 -9.043 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -13.117 12.613 -9.532 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -13.078 13.070 -7.897 1.00 0.00 H new ATOM 870 N ASN A 61 -6.358 12.676 -11.152 1.00 0.00 N ATOM 871 CA ASN A 61 -5.564 13.825 -11.570 1.00 0.00 C ATOM 872 C ASN A 61 -4.949 13.591 -12.946 1.00 0.00 C ATOM 873 O ASN A 61 -4.861 14.507 -13.764 1.00 0.00 O ATOM 874 CB ASN A 61 -4.461 14.108 -10.548 1.00 0.00 C ATOM 875 CG ASN A 61 -4.909 15.071 -9.465 1.00 0.00 C ATOM 876 OD1 ASN A 61 -5.825 15.867 -9.668 1.00 0.00 O ATOM 877 ND2 ASN A 61 -4.262 15.001 -8.307 1.00 0.00 N ATOM 0 H ASN A 61 -5.946 12.131 -10.394 1.00 0.00 H new ATOM 0 HA ASN A 61 -6.226 14.689 -11.630 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -4.145 13.171 -10.089 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -3.592 14.521 -11.060 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -4.519 15.623 -7.541 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -3.508 14.325 -8.184 1.00 0.00 H new ATOM 884 N PHE A 62 -4.524 12.356 -13.196 1.00 0.00 N ATOM 885 CA PHE A 62 -3.917 12.000 -14.473 1.00 0.00 C ATOM 886 C PHE A 62 -4.934 12.103 -15.606 1.00 0.00 C ATOM 887 O PHE A 62 -4.652 12.673 -16.660 1.00 0.00 O ATOM 888 CB PHE A 62 -3.346 10.582 -14.413 1.00 0.00 C ATOM 889 CG PHE A 62 -2.790 10.103 -15.723 1.00 0.00 C ATOM 890 CD1 PHE A 62 -1.470 10.354 -16.064 1.00 0.00 C ATOM 891 CD2 PHE A 62 -3.587 9.404 -16.615 1.00 0.00 C ATOM 892 CE1 PHE A 62 -0.956 9.914 -17.269 1.00 0.00 C ATOM 893 CE2 PHE A 62 -3.078 8.961 -17.821 1.00 0.00 C ATOM 894 CZ PHE A 62 -1.761 9.218 -18.149 1.00 0.00 C ATOM 0 H PHE A 62 -4.589 11.586 -12.531 1.00 0.00 H new ATOM 0 HA PHE A 62 -3.107 12.702 -14.670 1.00 0.00 H new ATOM 0 HB2 PHE A 62 -2.559 10.547 -13.659 1.00 0.00 H new ATOM 0 HB3 PHE A 62 -4.129 9.897 -14.088 1.00 0.00 H new ATOM 0 HD1 PHE A 62 -0.836 10.899 -15.380 1.00 0.00 H new ATOM 0 HD2 PHE A 62 -4.618 9.203 -16.365 1.00 0.00 H new ATOM 0 HE1 PHE A 62 0.075 10.114 -17.522 1.00 0.00 H new ATOM 0 HE2 PHE A 62 -3.709 8.415 -18.506 1.00 0.00 H new ATOM 0 HZ PHE A 62 -1.362 8.875 -19.092 1.00 0.00 H new ATOM 904 N VAL A 63 -6.120 11.544 -15.381 1.00 0.00 N ATOM 905 CA VAL A 63 -7.180 11.573 -16.382 1.00 0.00 C ATOM 906 C VAL A 63 -7.838 12.946 -16.447 1.00 0.00 C ATOM 907 O VAL A 63 -8.390 13.333 -17.477 1.00 0.00 O ATOM 908 CB VAL A 63 -8.258 10.513 -16.087 1.00 0.00 C ATOM 909 CG1 VAL A 63 -8.897 10.764 -14.730 1.00 0.00 C ATOM 910 CG2 VAL A 63 -9.309 10.503 -17.187 1.00 0.00 C ATOM 0 H VAL A 63 -6.370 11.066 -14.515 1.00 0.00 H new ATOM 0 HA VAL A 63 -6.715 11.351 -17.342 1.00 0.00 H new ATOM 0 HB VAL A 63 -7.782 9.533 -16.061 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -9.656 10.005 -14.539 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -8.133 10.716 -13.954 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -9.361 11.751 -14.723 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -10.063 9.748 -16.963 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -9.783 11.483 -17.247 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -8.835 10.270 -18.141 1.00 0.00 H new ATOM 920 N SER A 64 -7.775 13.680 -15.340 1.00 0.00 N ATOM 921 CA SER A 64 -8.367 15.010 -15.270 1.00 0.00 C ATOM 922 C SER A 64 -7.287 16.088 -15.289 1.00 0.00 C ATOM 923 O SER A 64 -6.491 16.201 -14.358 1.00 0.00 O ATOM 924 CB SER A 64 -9.218 15.147 -14.006 1.00 0.00 C ATOM 925 OG SER A 64 -9.939 16.366 -14.006 1.00 0.00 O ATOM 0 H SER A 64 -7.320 13.375 -14.480 1.00 0.00 H new ATOM 0 HA SER A 64 -9.004 15.143 -16.145 1.00 0.00 H new ATOM 0 HB2 SER A 64 -9.913 14.310 -13.939 1.00 0.00 H new ATOM 0 HB3 SER A 64 -8.577 15.100 -13.126 1.00 0.00 H new ATOM 0 HG SER A 64 -10.476 16.428 -13.189 1.00 0.00 H new ATOM 931 N GLY A 65 -7.267 16.878 -16.359 1.00 0.00 N ATOM 932 CA GLY A 65 -6.281 17.936 -16.480 1.00 0.00 C ATOM 933 C GLY A 65 -4.860 17.420 -16.372 1.00 0.00 C ATOM 934 O GLY A 65 -4.212 17.537 -15.332 1.00 0.00 O ATOM 0 H GLY A 65 -7.915 16.804 -17.143 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -6.409 18.440 -17.438 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -6.454 18.680 -15.703 1.00 0.00 H new ATOM 938 N PRO A 66 -4.355 16.832 -17.466 1.00 0.00 N ATOM 939 CA PRO A 66 -2.996 16.283 -17.515 1.00 0.00 C ATOM 940 C PRO A 66 -1.930 17.372 -17.488 1.00 0.00 C ATOM 941 O PRO A 66 -2.126 18.460 -18.030 1.00 0.00 O ATOM 942 CB PRO A 66 -2.963 15.534 -18.850 1.00 0.00 C ATOM 943 CG PRO A 66 -3.992 16.211 -19.689 1.00 0.00 C ATOM 944 CD PRO A 66 -5.071 16.658 -18.742 1.00 0.00 C ATOM 0 HA PRO A 66 -2.780 15.653 -16.652 1.00 0.00 H new ATOM 0 HB2 PRO A 66 -1.977 15.590 -19.311 1.00 0.00 H new ATOM 0 HB3 PRO A 66 -3.193 14.477 -18.717 1.00 0.00 H new ATOM 0 HG2 PRO A 66 -3.564 17.060 -20.222 1.00 0.00 H new ATOM 0 HG3 PRO A 66 -4.391 15.531 -20.442 1.00 0.00 H new ATOM 0 HD2 PRO A 66 -5.536 17.587 -19.072 1.00 0.00 H new ATOM 0 HD3 PRO A 66 -5.865 15.916 -18.659 1.00 0.00 H new ATOM 952 N SER A 67 -0.800 17.073 -16.854 1.00 0.00 N ATOM 953 CA SER A 67 0.297 18.028 -16.755 1.00 0.00 C ATOM 954 C SER A 67 1.630 17.308 -16.580 1.00 0.00 C ATOM 955 O SER A 67 1.862 16.645 -15.569 1.00 0.00 O ATOM 956 CB SER A 67 0.063 18.985 -15.583 1.00 0.00 C ATOM 957 OG SER A 67 0.051 18.287 -14.350 1.00 0.00 O ATOM 0 H SER A 67 -0.621 16.177 -16.401 1.00 0.00 H new ATOM 0 HA SER A 67 0.333 18.601 -17.682 1.00 0.00 H new ATOM 0 HB2 SER A 67 0.845 19.744 -15.567 1.00 0.00 H new ATOM 0 HB3 SER A 67 -0.885 19.506 -15.719 1.00 0.00 H new ATOM 0 HG SER A 67 0.685 17.541 -14.390 1.00 0.00 H new ATOM 963 N SER A 68 2.504 17.444 -17.572 1.00 0.00 N ATOM 964 CA SER A 68 3.813 16.804 -17.531 1.00 0.00 C ATOM 965 C SER A 68 4.927 17.847 -17.513 1.00 0.00 C ATOM 966 O SER A 68 4.734 18.985 -17.937 1.00 0.00 O ATOM 967 CB SER A 68 3.988 15.875 -18.734 1.00 0.00 C ATOM 968 OG SER A 68 3.018 14.842 -18.726 1.00 0.00 O ATOM 0 H SER A 68 2.329 17.992 -18.414 1.00 0.00 H new ATOM 0 HA SER A 68 3.874 16.216 -16.615 1.00 0.00 H new ATOM 0 HB2 SER A 68 3.904 16.450 -19.656 1.00 0.00 H new ATOM 0 HB3 SER A 68 4.987 15.440 -18.719 1.00 0.00 H new ATOM 0 HG SER A 68 3.150 14.263 -19.506 1.00 0.00 H new ATOM 974 N GLY A 69 6.094 17.447 -17.017 1.00 0.00 N ATOM 975 CA GLY A 69 7.223 18.358 -16.951 1.00 0.00 C ATOM 976 C GLY A 69 8.184 18.174 -18.109 1.00 0.00 C ATOM 977 O GLY A 69 9.321 18.635 -18.022 1.00 0.00 O ATOM 0 H GLY A 69 6.278 16.509 -16.660 1.00 0.00 H new ATOM 0 HA2 GLY A 69 6.858 19.385 -16.946 1.00 0.00 H new ATOM 0 HA3 GLY A 69 7.756 18.204 -16.013 1.00 0.00 H new TER 981 GLY A 69 HETATM 982 ZN ZN A 201 7.365 -5.867 -0.545 1.00 0.00 ZN HETATM 983 ZN ZN A 401 -1.219 7.905 -5.542 1.00 0.00 ZN