USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=19 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 Set 1.1: A 22 TYR OH : rot 180:sc= 0.0244 USER MOD Set 1.2: A 23 GLN : amide:sc= -3.11! C(o=-3.1!,f=-7.7!) 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= -0.944 K(o=-0.94,f=-5.7!) USER MOD Single : A 13 LYS NZ :NH3+ -164:sc=-0.00735 (180deg=-0.129) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc=0.000561 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 HIS : no HE2:sc= -7.33! C(o=-7.3!,f=-7.7!) USER MOD Single : A 36 THR OG1 : rot -175:sc= -0.115 USER MOD Single : A 38 SER OG : rot 180:sc= -1.74! USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 GLN : amide:sc= -1.78 K(o=-1.8,f=-5.5!) USER MOD Single : A 47 THR OG1 : rot 159:sc= 0.229 USER MOD Single : A 52 GLN : amide:sc= -5.11! C(o=-5.1!,f=-4.2!) 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= -0.234 K(o=-0.23,f=-1.8) USER MOD Single : A 64 SER OG : rot 180:sc= -0.128 USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 68 SER OG : rot 180:sc= -0.0154 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 24.060 -10.974 0.169 1.00 0.00 N ATOM 2 CA GLY A 1 23.159 -11.566 -0.803 1.00 0.00 C ATOM 3 C GLY A 1 22.641 -12.921 -0.364 1.00 0.00 C ATOM 4 O GLY A 1 22.987 -13.946 -0.951 1.00 0.00 O ATOM 0 H1 GLY A 1 24.386 -10.049 -0.178 1.00 0.00 H new ATOM 0 H2 GLY A 1 23.561 -10.848 1.073 1.00 0.00 H new ATOM 0 H3 GLY A 1 24.879 -11.599 0.309 1.00 0.00 H new ATOM 0 HA2 GLY A 1 22.316 -10.895 -0.969 1.00 0.00 H new ATOM 0 HA3 GLY A 1 23.676 -11.670 -1.757 1.00 0.00 H new ATOM 8 N SER A 2 21.810 -12.928 0.674 1.00 0.00 N ATOM 9 CA SER A 2 21.248 -14.168 1.196 1.00 0.00 C ATOM 10 C SER A 2 19.766 -14.281 0.848 1.00 0.00 C ATOM 11 O SER A 2 18.959 -13.441 1.245 1.00 0.00 O ATOM 12 CB SER A 2 21.435 -14.239 2.712 1.00 0.00 C ATOM 13 OG SER A 2 22.807 -14.182 3.060 1.00 0.00 O ATOM 0 H SER A 2 21.511 -12.088 1.170 1.00 0.00 H new ATOM 0 HA SER A 2 21.777 -15.001 0.733 1.00 0.00 H new ATOM 0 HB2 SER A 2 20.902 -13.415 3.186 1.00 0.00 H new ATOM 0 HB3 SER A 2 20.998 -15.162 3.093 1.00 0.00 H new ATOM 0 HG SER A 2 22.899 -14.227 4.035 1.00 0.00 H new ATOM 19 N SER A 3 19.417 -15.326 0.105 1.00 0.00 N ATOM 20 CA SER A 3 18.034 -15.549 -0.300 1.00 0.00 C ATOM 21 C SER A 3 17.285 -16.362 0.752 1.00 0.00 C ATOM 22 O SER A 3 17.847 -17.261 1.375 1.00 0.00 O ATOM 23 CB SER A 3 17.985 -16.269 -1.648 1.00 0.00 C ATOM 24 OG SER A 3 18.433 -17.609 -1.528 1.00 0.00 O ATOM 0 H SER A 3 20.073 -16.032 -0.229 1.00 0.00 H new ATOM 0 HA SER A 3 17.548 -14.578 -0.398 1.00 0.00 H new ATOM 0 HB2 SER A 3 16.966 -16.256 -2.034 1.00 0.00 H new ATOM 0 HB3 SER A 3 18.606 -15.738 -2.370 1.00 0.00 H new ATOM 0 HG SER A 3 18.390 -18.048 -2.403 1.00 0.00 H new ATOM 30 N GLY A 4 16.009 -16.037 0.943 1.00 0.00 N ATOM 31 CA GLY A 4 15.202 -16.745 1.919 1.00 0.00 C ATOM 32 C GLY A 4 13.758 -16.889 1.483 1.00 0.00 C ATOM 33 O GLY A 4 13.482 -17.267 0.344 1.00 0.00 O ATOM 0 H GLY A 4 15.521 -15.296 0.439 1.00 0.00 H new ATOM 0 HA2 GLY A 4 15.627 -17.734 2.089 1.00 0.00 H new ATOM 0 HA3 GLY A 4 15.240 -16.214 2.870 1.00 0.00 H new ATOM 37 N SER A 5 12.834 -16.590 2.390 1.00 0.00 N ATOM 38 CA SER A 5 11.410 -16.694 2.094 1.00 0.00 C ATOM 39 C SER A 5 11.092 -16.081 0.734 1.00 0.00 C ATOM 40 O SER A 5 11.647 -15.047 0.361 1.00 0.00 O ATOM 41 CB SER A 5 10.589 -16.000 3.183 1.00 0.00 C ATOM 42 OG SER A 5 10.905 -16.515 4.465 1.00 0.00 O ATOM 0 H SER A 5 13.046 -16.274 3.336 1.00 0.00 H new ATOM 0 HA SER A 5 11.146 -17.751 2.068 1.00 0.00 H new ATOM 0 HB2 SER A 5 10.782 -14.927 3.161 1.00 0.00 H new ATOM 0 HB3 SER A 5 9.526 -16.137 2.984 1.00 0.00 H new ATOM 0 HG SER A 5 10.369 -16.054 5.144 1.00 0.00 H new ATOM 48 N SER A 6 10.194 -16.727 -0.004 1.00 0.00 N ATOM 49 CA SER A 6 9.804 -16.248 -1.325 1.00 0.00 C ATOM 50 C SER A 6 9.664 -14.729 -1.333 1.00 0.00 C ATOM 51 O SER A 6 10.226 -14.047 -2.190 1.00 0.00 O ATOM 52 CB SER A 6 8.487 -16.896 -1.756 1.00 0.00 C ATOM 53 OG SER A 6 8.012 -16.330 -2.966 1.00 0.00 O ATOM 0 H SER A 6 9.723 -17.583 0.290 1.00 0.00 H new ATOM 0 HA SER A 6 10.586 -16.526 -2.031 1.00 0.00 H new ATOM 0 HB2 SER A 6 8.631 -17.969 -1.885 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.741 -16.766 -0.972 1.00 0.00 H new ATOM 0 HG SER A 6 7.170 -16.762 -3.221 1.00 0.00 H new ATOM 59 N GLY A 7 8.909 -14.205 -0.372 1.00 0.00 N ATOM 60 CA GLY A 7 8.708 -12.771 -0.286 1.00 0.00 C ATOM 61 C GLY A 7 7.864 -12.234 -1.425 1.00 0.00 C ATOM 62 O GLY A 7 7.486 -12.977 -2.332 1.00 0.00 O ATOM 0 H GLY A 7 8.433 -14.748 0.348 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.228 -12.531 0.663 1.00 0.00 H new ATOM 0 HA3 GLY A 7 9.676 -12.271 -0.288 1.00 0.00 H new ATOM 66 N CYS A 8 7.564 -10.940 -1.379 1.00 0.00 N ATOM 67 CA CYS A 8 6.758 -10.305 -2.414 1.00 0.00 C ATOM 68 C CYS A 8 7.517 -10.246 -3.736 1.00 0.00 C ATOM 69 O CYS A 8 8.644 -10.729 -3.840 1.00 0.00 O ATOM 70 CB CYS A 8 6.356 -8.893 -1.981 1.00 0.00 C ATOM 71 SG CYS A 8 7.700 -7.669 -2.096 1.00 0.00 S ATOM 0 H CYS A 8 7.867 -10.311 -0.636 1.00 0.00 H new ATOM 0 HA CYS A 8 5.859 -10.904 -2.558 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.521 -8.559 -2.598 1.00 0.00 H new ATOM 0 HB3 CYS A 8 5.998 -8.928 -0.952 1.00 0.00 H new ATOM 76 N VAL A 9 6.890 -9.651 -4.746 1.00 0.00 N ATOM 77 CA VAL A 9 7.505 -9.528 -6.062 1.00 0.00 C ATOM 78 C VAL A 9 8.006 -8.108 -6.304 1.00 0.00 C ATOM 79 O VAL A 9 8.820 -7.868 -7.196 1.00 0.00 O ATOM 80 CB VAL A 9 6.519 -9.910 -7.182 1.00 0.00 C ATOM 81 CG1 VAL A 9 6.077 -11.358 -7.034 1.00 0.00 C ATOM 82 CG2 VAL A 9 5.319 -8.974 -7.176 1.00 0.00 C ATOM 0 H VAL A 9 5.956 -9.247 -4.678 1.00 0.00 H new ATOM 0 HA VAL A 9 8.349 -10.217 -6.081 1.00 0.00 H new ATOM 0 HB VAL A 9 7.027 -9.807 -8.141 1.00 0.00 H new ATOM 0 HG11 VAL A 9 5.381 -11.609 -7.834 1.00 0.00 H new ATOM 0 HG12 VAL A 9 6.947 -12.012 -7.091 1.00 0.00 H new ATOM 0 HG13 VAL A 9 5.586 -11.492 -6.070 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.632 -9.258 -7.973 1.00 0.00 H new ATOM 0 HG22 VAL A 9 4.808 -9.043 -6.216 1.00 0.00 H new ATOM 0 HG23 VAL A 9 5.656 -7.950 -7.335 1.00 0.00 H new ATOM 92 N LYS A 10 7.516 -7.169 -5.502 1.00 0.00 N ATOM 93 CA LYS A 10 7.914 -5.772 -5.625 1.00 0.00 C ATOM 94 C LYS A 10 9.326 -5.559 -5.089 1.00 0.00 C ATOM 95 O LYS A 10 10.276 -5.407 -5.858 1.00 0.00 O ATOM 96 CB LYS A 10 6.931 -4.872 -4.874 1.00 0.00 C ATOM 97 CG LYS A 10 7.335 -3.408 -4.860 1.00 0.00 C ATOM 98 CD LYS A 10 6.868 -2.688 -6.114 1.00 0.00 C ATOM 99 CE LYS A 10 6.716 -1.193 -5.875 1.00 0.00 C ATOM 100 NZ LYS A 10 6.058 -0.512 -7.023 1.00 0.00 N ATOM 0 H LYS A 10 6.842 -7.351 -4.759 1.00 0.00 H new ATOM 0 HA LYS A 10 7.902 -5.509 -6.683 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.946 -4.964 -5.331 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.840 -5.225 -3.847 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.912 -2.921 -3.981 1.00 0.00 H new ATOM 0 HG3 LYS A 10 8.419 -3.330 -4.777 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.582 -2.858 -6.920 1.00 0.00 H new ATOM 0 HD3 LYS A 10 5.915 -3.104 -6.440 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.131 -1.028 -4.971 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.698 -0.751 -5.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 5.973 0.505 -6.821 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 6.629 -0.648 -7.881 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 5.111 -0.916 -7.170 1.00 0.00 H new ATOM 114 N CYS A 11 9.457 -5.552 -3.767 1.00 0.00 N ATOM 115 CA CYS A 11 10.753 -5.359 -3.128 1.00 0.00 C ATOM 116 C CYS A 11 11.468 -6.693 -2.934 1.00 0.00 C ATOM 117 O CYS A 11 12.652 -6.732 -2.604 1.00 0.00 O ATOM 118 CB CYS A 11 10.580 -4.659 -1.778 1.00 0.00 C ATOM 119 SG CYS A 11 9.752 -5.676 -0.514 1.00 0.00 S ATOM 0 H CYS A 11 8.681 -5.678 -3.117 1.00 0.00 H new ATOM 0 HA CYS A 11 11.362 -4.732 -3.780 1.00 0.00 H new ATOM 0 HB2 CYS A 11 11.561 -4.363 -1.406 1.00 0.00 H new ATOM 0 HB3 CYS A 11 10.006 -3.744 -1.926 1.00 0.00 H new ATOM 124 N ASN A 12 10.738 -7.784 -3.141 1.00 0.00 N ATOM 125 CA ASN A 12 11.302 -9.121 -2.989 1.00 0.00 C ATOM 126 C ASN A 12 11.732 -9.368 -1.546 1.00 0.00 C ATOM 127 O ASN A 12 12.881 -9.723 -1.281 1.00 0.00 O ATOM 128 CB ASN A 12 12.496 -9.304 -3.928 1.00 0.00 C ATOM 129 CG ASN A 12 12.160 -8.955 -5.365 1.00 0.00 C ATOM 130 OD1 ASN A 12 11.574 -7.908 -5.641 1.00 0.00 O ATOM 131 ND2 ASN A 12 12.530 -9.834 -6.289 1.00 0.00 N ATOM 0 H ASN A 12 9.755 -7.769 -3.414 1.00 0.00 H new ATOM 0 HA ASN A 12 10.531 -9.846 -3.249 1.00 0.00 H new ATOM 0 HB2 ASN A 12 13.321 -8.678 -3.588 1.00 0.00 H new ATOM 0 HB3 ASN A 12 12.839 -10.338 -3.879 1.00 0.00 H new ATOM 0 HD21 ASN A 12 12.330 -9.654 -7.273 1.00 0.00 H new ATOM 0 HD22 ASN A 12 13.014 -10.689 -6.015 1.00 0.00 H new ATOM 138 N LYS A 13 10.802 -9.180 -0.616 1.00 0.00 N ATOM 139 CA LYS A 13 11.083 -9.384 0.800 1.00 0.00 C ATOM 140 C LYS A 13 10.012 -10.256 1.446 1.00 0.00 C ATOM 141 O LYS A 13 8.833 -10.163 1.106 1.00 0.00 O ATOM 142 CB LYS A 13 11.165 -8.038 1.524 1.00 0.00 C ATOM 143 CG LYS A 13 12.419 -7.247 1.197 1.00 0.00 C ATOM 144 CD LYS A 13 13.564 -7.608 2.129 1.00 0.00 C ATOM 145 CE LYS A 13 13.485 -6.833 3.435 1.00 0.00 C ATOM 146 NZ LYS A 13 13.847 -5.400 3.253 1.00 0.00 N ATOM 0 H LYS A 13 9.846 -8.886 -0.818 1.00 0.00 H new ATOM 0 HA LYS A 13 12.043 -9.894 0.885 1.00 0.00 H new ATOM 0 HB2 LYS A 13 10.291 -7.441 1.264 1.00 0.00 H new ATOM 0 HB3 LYS A 13 11.124 -8.210 2.600 1.00 0.00 H new ATOM 0 HG2 LYS A 13 12.713 -7.440 0.165 1.00 0.00 H new ATOM 0 HG3 LYS A 13 12.208 -6.180 1.274 1.00 0.00 H new ATOM 0 HD2 LYS A 13 13.541 -8.678 2.338 1.00 0.00 H new ATOM 0 HD3 LYS A 13 14.514 -7.399 1.638 1.00 0.00 H new ATOM 0 HE2 LYS A 13 12.475 -6.904 3.839 1.00 0.00 H new ATOM 0 HE3 LYS A 13 14.153 -7.286 4.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 14.045 -4.972 4.180 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 14.692 -5.329 2.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 13.057 -4.897 2.801 1.00 0.00 H new ATOM 160 N ALA A 14 10.430 -11.103 2.381 1.00 0.00 N ATOM 161 CA ALA A 14 9.506 -11.990 3.078 1.00 0.00 C ATOM 162 C ALA A 14 8.273 -11.231 3.557 1.00 0.00 C ATOM 163 O ALA A 14 8.376 -10.100 4.033 1.00 0.00 O ATOM 164 CB ALA A 14 10.203 -12.663 4.251 1.00 0.00 C ATOM 0 H ALA A 14 11.403 -11.194 2.673 1.00 0.00 H new ATOM 0 HA ALA A 14 9.179 -12.757 2.376 1.00 0.00 H new ATOM 0 HB1 ALA A 14 9.501 -13.322 4.762 1.00 0.00 H new ATOM 0 HB2 ALA A 14 11.048 -13.246 3.886 1.00 0.00 H new ATOM 0 HB3 ALA A 14 10.560 -11.904 4.947 1.00 0.00 H new ATOM 170 N ILE A 15 7.110 -11.859 3.428 1.00 0.00 N ATOM 171 CA ILE A 15 5.858 -11.242 3.849 1.00 0.00 C ATOM 172 C ILE A 15 5.531 -11.594 5.296 1.00 0.00 C ATOM 173 O ILE A 15 5.643 -12.749 5.707 1.00 0.00 O ATOM 174 CB ILE A 15 4.686 -11.677 2.950 1.00 0.00 C ATOM 175 CG1 ILE A 15 4.921 -11.216 1.510 1.00 0.00 C ATOM 176 CG2 ILE A 15 3.374 -11.120 3.482 1.00 0.00 C ATOM 177 CD1 ILE A 15 3.859 -11.691 0.542 1.00 0.00 C ATOM 0 H ILE A 15 7.008 -12.795 3.035 1.00 0.00 H new ATOM 0 HA ILE A 15 5.992 -10.164 3.761 1.00 0.00 H new ATOM 0 HB ILE A 15 4.626 -12.765 2.959 1.00 0.00 H new ATOM 0 HG12 ILE A 15 4.960 -10.127 1.488 1.00 0.00 H new ATOM 0 HG13 ILE A 15 5.894 -11.577 1.176 1.00 0.00 H new ATOM 0 HG21 ILE A 15 2.556 -11.436 2.835 1.00 0.00 H new ATOM 0 HG22 ILE A 15 3.203 -11.493 4.492 1.00 0.00 H new ATOM 0 HG23 ILE A 15 3.422 -10.031 3.500 1.00 0.00 H new ATOM 0 HD11 ILE A 15 4.090 -11.327 -0.459 1.00 0.00 H new ATOM 0 HD12 ILE A 15 3.834 -12.781 0.535 1.00 0.00 H new ATOM 0 HD13 ILE A 15 2.887 -11.308 0.852 1.00 0.00 H new ATOM 189 N THR A 16 5.125 -10.589 6.066 1.00 0.00 N ATOM 190 CA THR A 16 4.780 -10.792 7.468 1.00 0.00 C ATOM 191 C THR A 16 3.581 -11.721 7.611 1.00 0.00 C ATOM 192 O THR A 16 2.994 -12.150 6.618 1.00 0.00 O ATOM 193 CB THR A 16 4.467 -9.456 8.168 1.00 0.00 C ATOM 194 OG1 THR A 16 3.380 -8.799 7.505 1.00 0.00 O ATOM 195 CG2 THR A 16 5.687 -8.548 8.173 1.00 0.00 C ATOM 0 H THR A 16 5.027 -9.627 5.742 1.00 0.00 H new ATOM 0 HA THR A 16 5.648 -11.249 7.944 1.00 0.00 H new ATOM 0 HB THR A 16 4.188 -9.669 9.200 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.186 -7.951 7.957 1.00 0.00 H new ATOM 0 HG21 THR A 16 5.441 -7.611 8.673 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.503 -9.038 8.703 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.992 -8.343 7.147 1.00 0.00 H new ATOM 203 N SER A 17 3.221 -12.029 8.853 1.00 0.00 N ATOM 204 CA SER A 17 2.092 -12.911 9.126 1.00 0.00 C ATOM 205 C SER A 17 0.774 -12.147 9.041 1.00 0.00 C ATOM 206 O SER A 17 -0.137 -12.369 9.838 1.00 0.00 O ATOM 207 CB SER A 17 2.238 -13.548 10.509 1.00 0.00 C ATOM 208 OG SER A 17 2.423 -12.560 11.508 1.00 0.00 O ATOM 0 H SER A 17 3.695 -11.681 9.686 1.00 0.00 H new ATOM 0 HA SER A 17 2.085 -13.697 8.371 1.00 0.00 H new ATOM 0 HB2 SER A 17 1.350 -14.138 10.737 1.00 0.00 H new ATOM 0 HB3 SER A 17 3.085 -14.234 10.510 1.00 0.00 H new ATOM 0 HG SER A 17 2.512 -12.992 12.383 1.00 0.00 H new ATOM 214 N GLY A 18 0.680 -11.246 8.068 1.00 0.00 N ATOM 215 CA GLY A 18 -0.530 -10.463 7.897 1.00 0.00 C ATOM 216 C GLY A 18 -0.445 -9.517 6.715 1.00 0.00 C ATOM 217 O GLY A 18 -0.856 -8.361 6.806 1.00 0.00 O ATOM 0 H GLY A 18 1.420 -11.044 7.395 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -1.378 -11.135 7.761 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -0.720 -9.890 8.805 1.00 0.00 H new ATOM 221 N GLY A 19 0.092 -10.009 5.602 1.00 0.00 N ATOM 222 CA GLY A 19 0.221 -9.185 4.415 1.00 0.00 C ATOM 223 C GLY A 19 -1.012 -9.240 3.534 1.00 0.00 C ATOM 224 O GLY A 19 -2.128 -9.403 4.028 1.00 0.00 O ATOM 0 H GLY A 19 0.440 -10.963 5.502 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.406 -8.153 4.712 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.088 -9.512 3.842 1.00 0.00 H new ATOM 228 N ILE A 20 -0.810 -9.101 2.228 1.00 0.00 N ATOM 229 CA ILE A 20 -1.915 -9.135 1.278 1.00 0.00 C ATOM 230 C ILE A 20 -1.505 -9.829 -0.017 1.00 0.00 C ATOM 231 O ILE A 20 -0.373 -9.687 -0.479 1.00 0.00 O ATOM 232 CB ILE A 20 -2.420 -7.717 0.950 1.00 0.00 C ATOM 233 CG1 ILE A 20 -1.291 -6.877 0.351 1.00 0.00 C ATOM 234 CG2 ILE A 20 -2.977 -7.052 2.199 1.00 0.00 C ATOM 235 CD1 ILE A 20 -1.775 -5.803 -0.598 1.00 0.00 C ATOM 0 H ILE A 20 0.108 -8.964 1.804 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.720 -9.698 1.750 1.00 0.00 H new ATOM 0 HB ILE A 20 -3.221 -7.793 0.215 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -0.729 -6.410 1.159 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.601 -7.534 -0.178 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -3.330 -6.051 1.952 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.806 -7.643 2.587 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -2.195 -6.984 2.955 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.921 -5.247 -0.984 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.312 -6.265 -1.426 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.441 -5.122 -0.068 1.00 0.00 H new ATOM 247 N THR A 21 -2.435 -10.579 -0.600 1.00 0.00 N ATOM 248 CA THR A 21 -2.172 -11.294 -1.842 1.00 0.00 C ATOM 249 C THR A 21 -2.971 -10.703 -2.998 1.00 0.00 C ATOM 250 O THR A 21 -4.187 -10.536 -2.903 1.00 0.00 O ATOM 251 CB THR A 21 -2.511 -12.791 -1.712 1.00 0.00 C ATOM 252 OG1 THR A 21 -1.838 -13.349 -0.577 1.00 0.00 O ATOM 253 CG2 THR A 21 -2.111 -13.549 -2.968 1.00 0.00 C ATOM 0 H THR A 21 -3.377 -10.707 -0.231 1.00 0.00 H new ATOM 0 HA THR A 21 -1.107 -11.186 -2.048 1.00 0.00 H new ATOM 0 HB THR A 21 -3.589 -12.886 -1.578 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.060 -14.300 -0.500 1.00 0.00 H new ATOM 0 HG21 THR A 21 -2.361 -14.604 -2.851 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.647 -13.142 -3.825 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.038 -13.446 -3.129 1.00 0.00 H new ATOM 261 N TYR A 22 -2.281 -10.388 -4.088 1.00 0.00 N ATOM 262 CA TYR A 22 -2.927 -9.813 -5.262 1.00 0.00 C ATOM 263 C TYR A 22 -2.871 -10.778 -6.442 1.00 0.00 C ATOM 264 O TYR A 22 -1.795 -11.212 -6.852 1.00 0.00 O ATOM 265 CB TYR A 22 -2.260 -8.489 -5.640 1.00 0.00 C ATOM 266 CG TYR A 22 -2.697 -7.953 -6.985 1.00 0.00 C ATOM 267 CD1 TYR A 22 -2.218 -8.509 -8.165 1.00 0.00 C ATOM 268 CD2 TYR A 22 -3.589 -6.892 -7.076 1.00 0.00 C ATOM 269 CE1 TYR A 22 -2.613 -8.022 -9.396 1.00 0.00 C ATOM 270 CE2 TYR A 22 -3.991 -6.400 -8.302 1.00 0.00 C ATOM 271 CZ TYR A 22 -3.500 -6.968 -9.459 1.00 0.00 C ATOM 272 OH TYR A 22 -3.897 -6.481 -10.683 1.00 0.00 O ATOM 0 H TYR A 22 -1.274 -10.521 -4.183 1.00 0.00 H new ATOM 0 HA TYR A 22 -3.973 -9.628 -5.016 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -2.483 -7.747 -4.873 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -1.179 -8.625 -5.647 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -1.525 -9.336 -8.119 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -3.975 -6.444 -6.172 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -2.229 -8.464 -10.304 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -4.686 -5.575 -8.355 1.00 0.00 H new ATOM 0 HH TYR A 22 -4.524 -5.740 -10.552 1.00 0.00 H new ATOM 282 N GLN A 23 -4.039 -11.108 -6.983 1.00 0.00 N ATOM 283 CA GLN A 23 -4.125 -12.022 -8.117 1.00 0.00 C ATOM 284 C GLN A 23 -3.285 -13.272 -7.872 1.00 0.00 C ATOM 285 O GLN A 23 -2.605 -13.761 -8.775 1.00 0.00 O ATOM 286 CB GLN A 23 -3.662 -11.325 -9.397 1.00 0.00 C ATOM 287 CG GLN A 23 -4.787 -10.643 -10.159 1.00 0.00 C ATOM 288 CD GLN A 23 -5.742 -9.898 -9.247 1.00 0.00 C ATOM 289 OE1 GLN A 23 -6.369 -10.490 -8.369 1.00 0.00 O ATOM 290 NE2 GLN A 23 -5.857 -8.591 -9.451 1.00 0.00 N ATOM 0 H GLN A 23 -4.939 -10.757 -6.655 1.00 0.00 H new ATOM 0 HA GLN A 23 -5.166 -12.322 -8.232 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -2.904 -10.584 -9.143 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -3.185 -12.058 -10.048 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -4.361 -9.946 -10.881 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -5.341 -11.390 -10.727 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -5.318 -8.141 -10.191 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -6.484 -8.037 -8.868 1.00 0.00 H new ATOM 299 N ASP A 24 -3.338 -13.784 -6.648 1.00 0.00 N ATOM 300 CA ASP A 24 -2.582 -14.977 -6.285 1.00 0.00 C ATOM 301 C ASP A 24 -1.084 -14.693 -6.285 1.00 0.00 C ATOM 302 O ASP A 24 -0.281 -15.550 -6.654 1.00 0.00 O ATOM 303 CB ASP A 24 -2.898 -16.120 -7.251 1.00 0.00 C ATOM 304 CG ASP A 24 -4.387 -16.365 -7.391 1.00 0.00 C ATOM 305 OD1 ASP A 24 -5.134 -16.039 -6.445 1.00 0.00 O ATOM 306 OD2 ASP A 24 -4.806 -16.882 -8.448 1.00 0.00 O ATOM 0 H ASP A 24 -3.897 -13.392 -5.890 1.00 0.00 H new ATOM 0 HA ASP A 24 -2.877 -15.271 -5.278 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -2.477 -15.891 -8.230 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -2.414 -17.032 -6.901 1.00 0.00 H new ATOM 311 N GLN A 25 -0.715 -13.485 -5.871 1.00 0.00 N ATOM 312 CA GLN A 25 0.687 -13.088 -5.826 1.00 0.00 C ATOM 313 C GLN A 25 1.011 -12.383 -4.513 1.00 0.00 C ATOM 314 O GLN A 25 0.234 -11.573 -4.007 1.00 0.00 O ATOM 315 CB GLN A 25 1.018 -12.172 -7.006 1.00 0.00 C ATOM 316 CG GLN A 25 0.817 -12.830 -8.361 1.00 0.00 C ATOM 317 CD GLN A 25 1.722 -12.250 -9.431 1.00 0.00 C ATOM 318 OE1 GLN A 25 1.328 -11.350 -10.172 1.00 0.00 O ATOM 319 NE2 GLN A 25 2.943 -12.765 -9.516 1.00 0.00 N ATOM 0 H GLN A 25 -1.368 -12.764 -5.562 1.00 0.00 H new ATOM 0 HA GLN A 25 1.296 -13.989 -5.893 1.00 0.00 H new ATOM 0 HB2 GLN A 25 0.395 -11.280 -6.949 1.00 0.00 H new ATOM 0 HB3 GLN A 25 2.054 -11.843 -6.921 1.00 0.00 H new ATOM 0 HG2 GLN A 25 1.005 -13.900 -8.273 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -0.223 -12.713 -8.667 1.00 0.00 H new ATOM 0 HE21 GLN A 25 3.227 -13.511 -8.881 1.00 0.00 H new ATOM 0 HE22 GLN A 25 3.596 -12.415 -10.217 1.00 0.00 H new ATOM 328 N PRO A 26 2.186 -12.696 -3.947 1.00 0.00 N ATOM 329 CA PRO A 26 2.640 -12.103 -2.685 1.00 0.00 C ATOM 330 C PRO A 26 2.993 -10.627 -2.832 1.00 0.00 C ATOM 331 O PRO A 26 3.911 -10.270 -3.570 1.00 0.00 O ATOM 332 CB PRO A 26 3.888 -12.920 -2.339 1.00 0.00 C ATOM 333 CG PRO A 26 4.384 -13.428 -3.648 1.00 0.00 C ATOM 334 CD PRO A 26 3.162 -13.653 -4.495 1.00 0.00 C ATOM 0 HA PRO A 26 1.866 -12.135 -1.918 1.00 0.00 H new ATOM 0 HB2 PRO A 26 4.639 -12.305 -1.843 1.00 0.00 H new ATOM 0 HB3 PRO A 26 3.649 -13.740 -1.661 1.00 0.00 H new ATOM 0 HG2 PRO A 26 5.056 -12.709 -4.116 1.00 0.00 H new ATOM 0 HG3 PRO A 26 4.946 -14.353 -3.520 1.00 0.00 H new ATOM 0 HD2 PRO A 26 3.363 -13.462 -5.549 1.00 0.00 H new ATOM 0 HD3 PRO A 26 2.804 -14.680 -4.419 1.00 0.00 H new ATOM 342 N TRP A 27 2.259 -9.775 -2.126 1.00 0.00 N ATOM 343 CA TRP A 27 2.496 -8.337 -2.178 1.00 0.00 C ATOM 344 C TRP A 27 2.508 -7.736 -0.777 1.00 0.00 C ATOM 345 O TRP A 27 2.026 -8.349 0.176 1.00 0.00 O ATOM 346 CB TRP A 27 1.425 -7.654 -3.030 1.00 0.00 C ATOM 347 CG TRP A 27 1.687 -7.750 -4.503 1.00 0.00 C ATOM 348 CD1 TRP A 27 1.446 -8.824 -5.310 1.00 0.00 C ATOM 349 CD2 TRP A 27 2.243 -6.732 -5.342 1.00 0.00 C ATOM 350 NE1 TRP A 27 1.818 -8.536 -6.601 1.00 0.00 N ATOM 351 CE2 TRP A 27 2.309 -7.258 -6.647 1.00 0.00 C ATOM 352 CE3 TRP A 27 2.689 -5.426 -5.119 1.00 0.00 C ATOM 353 CZ2 TRP A 27 2.804 -6.524 -7.721 1.00 0.00 C ATOM 354 CZ3 TRP A 27 3.180 -4.699 -6.186 1.00 0.00 C ATOM 355 CH2 TRP A 27 3.234 -5.248 -7.474 1.00 0.00 C ATOM 0 H TRP A 27 1.495 -10.055 -1.511 1.00 0.00 H new ATOM 0 HA TRP A 27 3.473 -8.171 -2.632 1.00 0.00 H new ATOM 0 HB2 TRP A 27 0.456 -8.102 -2.811 1.00 0.00 H new ATOM 0 HB3 TRP A 27 1.361 -6.603 -2.747 1.00 0.00 H new ATOM 0 HD1 TRP A 27 1.025 -9.763 -4.982 1.00 0.00 H new ATOM 0 HE1 TRP A 27 1.741 -9.171 -7.396 1.00 0.00 H new ATOM 0 HE3 TRP A 27 2.650 -4.993 -4.130 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 2.847 -6.946 -8.714 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 3.528 -3.690 -6.025 1.00 0.00 H new ATOM 0 HH2 TRP A 27 3.622 -4.653 -8.287 1.00 0.00 H new ATOM 366 N HIS A 28 3.062 -6.534 -0.658 1.00 0.00 N ATOM 367 CA HIS A 28 3.136 -5.850 0.628 1.00 0.00 C ATOM 368 C HIS A 28 2.205 -4.641 0.655 1.00 0.00 C ATOM 369 O HIS A 28 1.787 -4.144 -0.390 1.00 0.00 O ATOM 370 CB HIS A 28 4.572 -5.409 0.913 1.00 0.00 C ATOM 371 CG HIS A 28 5.518 -6.550 1.127 1.00 0.00 C ATOM 372 ND1 HIS A 28 6.833 -6.377 1.502 1.00 0.00 N ATOM 373 CD2 HIS A 28 5.332 -7.886 1.017 1.00 0.00 C ATOM 374 CE1 HIS A 28 7.416 -7.557 1.612 1.00 0.00 C ATOM 375 NE2 HIS A 28 6.527 -8.490 1.323 1.00 0.00 N ATOM 0 H HIS A 28 3.466 -6.013 -1.436 1.00 0.00 H new ATOM 0 HA HIS A 28 2.818 -6.549 1.402 1.00 0.00 H new ATOM 0 HB2 HIS A 28 4.929 -4.803 0.080 1.00 0.00 H new ATOM 0 HB3 HIS A 28 4.579 -4.772 1.797 1.00 0.00 H new ATOM 0 HD1 HIS A 28 7.285 -5.478 1.669 1.00 0.00 H new ATOM 0 HD2 HIS A 28 4.415 -8.384 0.740 1.00 0.00 H new ATOM 0 HE1 HIS A 28 8.445 -7.730 1.891 1.00 0.00 H new ATOM 383 N ALA A 29 1.884 -4.174 1.857 1.00 0.00 N ATOM 384 CA ALA A 29 1.004 -3.024 2.020 1.00 0.00 C ATOM 385 C ALA A 29 1.627 -1.767 1.423 1.00 0.00 C ATOM 386 O ALA A 29 0.926 -0.910 0.884 1.00 0.00 O ATOM 387 CB ALA A 29 0.684 -2.809 3.492 1.00 0.00 C ATOM 0 H ALA A 29 2.221 -4.575 2.732 1.00 0.00 H new ATOM 0 HA ALA A 29 0.077 -3.228 1.484 1.00 0.00 H new ATOM 0 HB1 ALA A 29 0.026 -1.947 3.599 1.00 0.00 H new ATOM 0 HB2 ALA A 29 0.189 -3.695 3.890 1.00 0.00 H new ATOM 0 HB3 ALA A 29 1.608 -2.631 4.043 1.00 0.00 H new ATOM 393 N ASP A 30 2.948 -1.663 1.522 1.00 0.00 N ATOM 394 CA ASP A 30 3.666 -0.510 0.991 1.00 0.00 C ATOM 395 C ASP A 30 3.998 -0.709 -0.484 1.00 0.00 C ATOM 396 O ASP A 30 4.033 0.248 -1.258 1.00 0.00 O ATOM 397 CB ASP A 30 4.950 -0.271 1.788 1.00 0.00 C ATOM 398 CG ASP A 30 6.116 -1.086 1.265 1.00 0.00 C ATOM 399 OD1 ASP A 30 6.245 -2.262 1.664 1.00 0.00 O ATOM 400 OD2 ASP A 30 6.900 -0.547 0.456 1.00 0.00 O ATOM 0 H ASP A 30 3.543 -2.363 1.965 1.00 0.00 H new ATOM 0 HA ASP A 30 3.021 0.364 1.085 1.00 0.00 H new ATOM 0 HB2 ASP A 30 5.205 0.788 1.751 1.00 0.00 H new ATOM 0 HB3 ASP A 30 4.776 -0.521 2.835 1.00 0.00 H new ATOM 405 N CYS A 31 4.243 -1.958 -0.867 1.00 0.00 N ATOM 406 CA CYS A 31 4.574 -2.284 -2.249 1.00 0.00 C ATOM 407 C CYS A 31 3.331 -2.233 -3.133 1.00 0.00 C ATOM 408 O CYS A 31 3.421 -1.987 -4.336 1.00 0.00 O ATOM 409 CB CYS A 31 5.213 -3.671 -2.329 1.00 0.00 C ATOM 410 SG CYS A 31 6.861 -3.776 -1.559 1.00 0.00 S ATOM 0 H CYS A 31 4.218 -2.761 -0.239 1.00 0.00 H new ATOM 0 HA CYS A 31 5.286 -1.542 -2.610 1.00 0.00 H new ATOM 0 HB2 CYS A 31 4.552 -4.392 -1.848 1.00 0.00 H new ATOM 0 HB3 CYS A 31 5.294 -3.962 -3.376 1.00 0.00 H new ATOM 415 N PHE A 32 2.171 -2.466 -2.527 1.00 0.00 N ATOM 416 CA PHE A 32 0.910 -2.448 -3.258 1.00 0.00 C ATOM 417 C PHE A 32 0.381 -1.023 -3.395 1.00 0.00 C ATOM 418 O PHE A 32 -0.823 -0.806 -3.530 1.00 0.00 O ATOM 419 CB PHE A 32 -0.127 -3.323 -2.550 1.00 0.00 C ATOM 420 CG PHE A 32 -1.357 -3.579 -3.373 1.00 0.00 C ATOM 421 CD1 PHE A 32 -1.273 -4.263 -4.575 1.00 0.00 C ATOM 422 CD2 PHE A 32 -2.598 -3.135 -2.945 1.00 0.00 C ATOM 423 CE1 PHE A 32 -2.403 -4.501 -5.334 1.00 0.00 C ATOM 424 CE2 PHE A 32 -3.732 -3.371 -3.699 1.00 0.00 C ATOM 425 CZ PHE A 32 -3.634 -4.053 -4.896 1.00 0.00 C ATOM 0 H PHE A 32 2.079 -2.669 -1.532 1.00 0.00 H new ATOM 0 HA PHE A 32 1.092 -2.847 -4.256 1.00 0.00 H new ATOM 0 HB2 PHE A 32 0.331 -4.277 -2.290 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -0.418 -2.844 -1.615 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -0.313 -4.614 -4.923 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -2.680 -2.598 -2.011 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -2.324 -5.037 -6.268 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -4.694 -3.022 -3.353 1.00 0.00 H new ATOM 0 HZ PHE A 32 -4.518 -4.236 -5.488 1.00 0.00 H new ATOM 435 N VAL A 33 1.291 -0.055 -3.359 1.00 0.00 N ATOM 436 CA VAL A 33 0.918 1.349 -3.479 1.00 0.00 C ATOM 437 C VAL A 33 1.060 1.834 -4.918 1.00 0.00 C ATOM 438 O VAL A 33 1.731 1.203 -5.734 1.00 0.00 O ATOM 439 CB VAL A 33 1.778 2.239 -2.562 1.00 0.00 C ATOM 440 CG1 VAL A 33 1.612 1.826 -1.108 1.00 0.00 C ATOM 441 CG2 VAL A 33 3.240 2.177 -2.979 1.00 0.00 C ATOM 0 H VAL A 33 2.292 -0.218 -3.248 1.00 0.00 H new ATOM 0 HA VAL A 33 -0.125 1.426 -3.173 1.00 0.00 H new ATOM 0 HB VAL A 33 1.438 3.270 -2.663 1.00 0.00 H new ATOM 0 HG11 VAL A 33 2.227 2.466 -0.475 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.566 1.927 -0.818 1.00 0.00 H new ATOM 0 HG13 VAL A 33 1.924 0.789 -0.987 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.833 2.812 -2.321 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.595 1.149 -2.909 1.00 0.00 H new ATOM 0 HG23 VAL A 33 3.340 2.526 -4.007 1.00 0.00 H new ATOM 451 N CYS A 34 0.423 2.960 -5.222 1.00 0.00 N ATOM 452 CA CYS A 34 0.477 3.532 -6.562 1.00 0.00 C ATOM 453 C CYS A 34 1.901 3.951 -6.918 1.00 0.00 C ATOM 454 O CYS A 34 2.732 4.174 -6.038 1.00 0.00 O ATOM 455 CB CYS A 34 -0.461 4.736 -6.664 1.00 0.00 C ATOM 456 SG CYS A 34 0.109 6.202 -5.746 1.00 0.00 S ATOM 0 H CYS A 34 -0.137 3.495 -4.558 1.00 0.00 H new ATOM 0 HA CYS A 34 0.154 2.768 -7.269 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.581 5.002 -7.714 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.445 4.449 -6.294 1.00 0.00 H new ATOM 461 N VAL A 35 2.175 4.056 -8.215 1.00 0.00 N ATOM 462 CA VAL A 35 3.497 4.449 -8.687 1.00 0.00 C ATOM 463 C VAL A 35 3.576 5.956 -8.906 1.00 0.00 C ATOM 464 O VAL A 35 4.220 6.426 -9.845 1.00 0.00 O ATOM 465 CB VAL A 35 3.860 3.731 -10.001 1.00 0.00 C ATOM 466 CG1 VAL A 35 3.941 2.228 -9.782 1.00 0.00 C ATOM 467 CG2 VAL A 35 2.850 4.066 -11.088 1.00 0.00 C ATOM 0 H VAL A 35 1.499 3.874 -8.957 1.00 0.00 H new ATOM 0 HA VAL A 35 4.209 4.159 -7.914 1.00 0.00 H new ATOM 0 HB VAL A 35 4.839 4.080 -10.328 1.00 0.00 H new ATOM 0 HG11 VAL A 35 4.198 1.737 -10.720 1.00 0.00 H new ATOM 0 HG12 VAL A 35 4.706 2.010 -9.037 1.00 0.00 H new ATOM 0 HG13 VAL A 35 2.977 1.859 -9.432 1.00 0.00 H new ATOM 0 HG21 VAL A 35 3.122 3.550 -12.009 1.00 0.00 H new ATOM 0 HG22 VAL A 35 1.857 3.746 -10.773 1.00 0.00 H new ATOM 0 HG23 VAL A 35 2.846 5.142 -11.262 1.00 0.00 H new ATOM 477 N THR A 36 2.917 6.711 -8.032 1.00 0.00 N ATOM 478 CA THR A 36 2.912 8.165 -8.130 1.00 0.00 C ATOM 479 C THR A 36 3.201 8.808 -6.778 1.00 0.00 C ATOM 480 O THR A 36 4.269 9.384 -6.568 1.00 0.00 O ATOM 481 CB THR A 36 1.563 8.688 -8.656 1.00 0.00 C ATOM 482 OG1 THR A 36 1.228 8.031 -9.884 1.00 0.00 O ATOM 483 CG2 THR A 36 1.615 10.192 -8.879 1.00 0.00 C ATOM 0 H THR A 36 2.380 6.339 -7.249 1.00 0.00 H new ATOM 0 HA THR A 36 3.698 8.437 -8.834 1.00 0.00 H new ATOM 0 HB THR A 36 0.799 8.473 -7.909 1.00 0.00 H new ATOM 0 HG1 THR A 36 0.410 8.425 -10.253 1.00 0.00 H new ATOM 0 HG21 THR A 36 0.651 10.538 -9.251 1.00 0.00 H new ATOM 0 HG22 THR A 36 1.842 10.692 -7.937 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.390 10.425 -9.609 1.00 0.00 H new ATOM 491 N CYS A 37 2.243 8.705 -5.863 1.00 0.00 N ATOM 492 CA CYS A 37 2.393 9.276 -4.530 1.00 0.00 C ATOM 493 C CYS A 37 2.705 8.190 -3.505 1.00 0.00 C ATOM 494 O CYS A 37 3.024 8.482 -2.352 1.00 0.00 O ATOM 495 CB CYS A 37 1.121 10.024 -4.126 1.00 0.00 C ATOM 496 SG CYS A 37 -0.288 8.938 -3.735 1.00 0.00 S ATOM 0 H CYS A 37 1.354 8.231 -6.021 1.00 0.00 H new ATOM 0 HA CYS A 37 3.227 9.978 -4.555 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.338 10.646 -3.258 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.835 10.696 -4.935 1.00 0.00 H new ATOM 501 N SER A 38 2.610 6.935 -3.933 1.00 0.00 N ATOM 502 CA SER A 38 2.878 5.804 -3.052 1.00 0.00 C ATOM 503 C SER A 38 1.815 5.700 -1.963 1.00 0.00 C ATOM 504 O SER A 38 2.129 5.674 -0.773 1.00 0.00 O ATOM 505 CB SER A 38 4.263 5.942 -2.418 1.00 0.00 C ATOM 506 OG SER A 38 4.834 4.671 -2.159 1.00 0.00 O ATOM 0 H SER A 38 2.349 6.676 -4.884 1.00 0.00 H new ATOM 0 HA SER A 38 2.850 4.894 -3.651 1.00 0.00 H new ATOM 0 HB2 SER A 38 4.916 6.509 -3.082 1.00 0.00 H new ATOM 0 HB3 SER A 38 4.186 6.506 -1.488 1.00 0.00 H new ATOM 0 HG SER A 38 5.720 4.786 -1.755 1.00 0.00 H new ATOM 512 N LYS A 39 0.554 5.642 -2.378 1.00 0.00 N ATOM 513 CA LYS A 39 -0.557 5.540 -1.440 1.00 0.00 C ATOM 514 C LYS A 39 -0.937 4.082 -1.203 1.00 0.00 C ATOM 515 O LYS A 39 -0.743 3.230 -2.071 1.00 0.00 O ATOM 516 CB LYS A 39 -1.768 6.314 -1.966 1.00 0.00 C ATOM 517 CG LYS A 39 -3.016 6.141 -1.118 1.00 0.00 C ATOM 518 CD LYS A 39 -4.170 6.977 -1.646 1.00 0.00 C ATOM 519 CE LYS A 39 -5.486 6.589 -0.989 1.00 0.00 C ATOM 520 NZ LYS A 39 -5.641 7.215 0.353 1.00 0.00 N ATOM 0 H LYS A 39 0.276 5.664 -3.359 1.00 0.00 H new ATOM 0 HA LYS A 39 -0.240 5.974 -0.492 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -1.517 7.374 -2.017 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -1.983 5.988 -2.984 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -3.304 5.090 -1.103 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -2.800 6.427 -0.089 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -3.969 8.033 -1.464 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -4.249 6.849 -2.726 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -6.315 6.892 -1.629 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -5.538 5.505 -0.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -6.550 6.926 0.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -4.864 6.906 0.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -5.617 8.250 0.258 1.00 0.00 H new ATOM 534 N LYS A 40 -1.480 3.801 -0.023 1.00 0.00 N ATOM 535 CA LYS A 40 -1.890 2.446 0.328 1.00 0.00 C ATOM 536 C LYS A 40 -3.168 2.057 -0.407 1.00 0.00 C ATOM 537 O LYS A 40 -4.274 2.302 0.076 1.00 0.00 O ATOM 538 CB LYS A 40 -2.103 2.331 1.839 1.00 0.00 C ATOM 539 CG LYS A 40 -0.818 2.425 2.643 1.00 0.00 C ATOM 540 CD LYS A 40 -1.027 1.983 4.082 1.00 0.00 C ATOM 541 CE LYS A 40 -1.457 3.144 4.965 1.00 0.00 C ATOM 542 NZ LYS A 40 -1.147 2.894 6.400 1.00 0.00 N ATOM 0 H LYS A 40 -1.646 4.494 0.707 1.00 0.00 H new ATOM 0 HA LYS A 40 -1.096 1.763 0.026 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -2.783 3.119 2.163 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -2.590 1.381 2.058 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -0.051 1.805 2.179 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -0.451 3.451 2.626 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -1.783 1.199 4.117 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -0.103 1.553 4.469 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -0.954 4.054 4.638 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -2.528 3.312 4.849 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -1.455 3.708 6.969 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -1.647 2.040 6.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -0.122 2.759 6.515 1.00 0.00 H new ATOM 556 N LEU A 41 -3.010 1.448 -1.577 1.00 0.00 N ATOM 557 CA LEU A 41 -4.152 1.022 -2.379 1.00 0.00 C ATOM 558 C LEU A 41 -5.072 0.109 -1.575 1.00 0.00 C ATOM 559 O LEU A 41 -6.294 0.253 -1.613 1.00 0.00 O ATOM 560 CB LEU A 41 -3.675 0.301 -3.640 1.00 0.00 C ATOM 561 CG LEU A 41 -2.791 1.116 -4.586 1.00 0.00 C ATOM 562 CD1 LEU A 41 -2.246 0.234 -5.699 1.00 0.00 C ATOM 563 CD2 LEU A 41 -3.570 2.288 -5.165 1.00 0.00 C ATOM 0 H LEU A 41 -2.102 1.238 -1.992 1.00 0.00 H new ATOM 0 HA LEU A 41 -4.713 1.911 -2.667 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -3.125 -0.590 -3.339 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.551 -0.037 -4.194 1.00 0.00 H new ATOM 0 HG LEU A 41 -1.949 1.510 -4.017 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -1.620 0.831 -6.362 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -1.653 -0.572 -5.267 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -3.075 -0.189 -6.266 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -2.926 2.857 -5.836 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -4.431 1.914 -5.719 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -3.911 2.933 -4.356 1.00 0.00 H new ATOM 575 N ALA A 42 -4.477 -0.829 -0.846 1.00 0.00 N ATOM 576 CA ALA A 42 -5.242 -1.762 -0.029 1.00 0.00 C ATOM 577 C ALA A 42 -6.351 -1.044 0.732 1.00 0.00 C ATOM 578 O ALA A 42 -6.087 -0.151 1.537 1.00 0.00 O ATOM 579 CB ALA A 42 -4.323 -2.493 0.938 1.00 0.00 C ATOM 0 H ALA A 42 -3.467 -0.963 -0.805 1.00 0.00 H new ATOM 0 HA ALA A 42 -5.707 -2.491 -0.693 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -4.908 -3.187 1.542 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.570 -3.046 0.377 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -3.831 -1.770 1.589 1.00 0.00 H new ATOM 585 N GLY A 43 -7.594 -1.440 0.472 1.00 0.00 N ATOM 586 CA GLY A 43 -8.724 -0.822 1.141 1.00 0.00 C ATOM 587 C GLY A 43 -9.291 0.347 0.360 1.00 0.00 C ATOM 588 O GLY A 43 -10.507 0.532 0.304 1.00 0.00 O ATOM 0 H GLY A 43 -7.838 -2.177 -0.189 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -9.505 -1.567 1.292 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -8.415 -0.480 2.129 1.00 0.00 H new ATOM 592 N GLN A 44 -8.409 1.138 -0.241 1.00 0.00 N ATOM 593 CA GLN A 44 -8.830 2.297 -1.020 1.00 0.00 C ATOM 594 C GLN A 44 -8.992 1.934 -2.493 1.00 0.00 C ATOM 595 O GLN A 44 -8.248 1.108 -3.024 1.00 0.00 O ATOM 596 CB GLN A 44 -7.817 3.433 -0.871 1.00 0.00 C ATOM 597 CG GLN A 44 -8.006 4.553 -1.882 1.00 0.00 C ATOM 598 CD GLN A 44 -8.941 5.638 -1.383 1.00 0.00 C ATOM 599 OE1 GLN A 44 -8.555 6.802 -1.269 1.00 0.00 O ATOM 600 NE2 GLN A 44 -10.178 5.262 -1.083 1.00 0.00 N ATOM 0 H GLN A 44 -7.399 0.998 -0.204 1.00 0.00 H new ATOM 0 HA GLN A 44 -9.796 2.628 -0.638 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -7.892 3.846 0.135 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -6.811 3.027 -0.975 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -7.037 4.993 -2.116 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -8.400 4.137 -2.810 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -10.455 4.287 -1.193 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -10.851 5.949 -0.743 1.00 0.00 H new ATOM 609 N ARG A 45 -9.968 2.555 -3.147 1.00 0.00 N ATOM 610 CA ARG A 45 -10.228 2.295 -4.558 1.00 0.00 C ATOM 611 C ARG A 45 -8.993 2.597 -5.402 1.00 0.00 C ATOM 612 O ARG A 45 -8.212 3.493 -5.081 1.00 0.00 O ATOM 613 CB ARG A 45 -11.410 3.136 -5.044 1.00 0.00 C ATOM 614 CG ARG A 45 -12.755 2.650 -4.530 1.00 0.00 C ATOM 615 CD ARG A 45 -13.307 1.525 -5.391 1.00 0.00 C ATOM 616 NE ARG A 45 -14.302 0.728 -4.679 1.00 0.00 N ATOM 617 CZ ARG A 45 -15.513 1.175 -4.364 1.00 0.00 C ATOM 618 NH1 ARG A 45 -15.876 2.406 -4.697 1.00 0.00 N ATOM 619 NH2 ARG A 45 -16.363 0.390 -3.715 1.00 0.00 N ATOM 0 H ARG A 45 -10.592 3.242 -2.723 1.00 0.00 H new ATOM 0 HA ARG A 45 -10.473 1.239 -4.669 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -11.263 4.170 -4.731 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -11.424 3.132 -6.134 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -12.649 2.304 -3.502 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -13.462 3.480 -4.516 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -13.756 1.945 -6.291 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -12.489 0.880 -5.713 1.00 0.00 H new ATOM 0 HE ARG A 45 -14.054 -0.224 -4.409 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -15.225 3.012 -5.196 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -16.806 2.747 -4.454 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -16.087 -0.558 -3.457 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -17.292 0.734 -3.474 1.00 0.00 H new ATOM 633 N PHE A 46 -8.823 1.843 -6.483 1.00 0.00 N ATOM 634 CA PHE A 46 -7.683 2.029 -7.373 1.00 0.00 C ATOM 635 C PHE A 46 -7.988 1.487 -8.767 1.00 0.00 C ATOM 636 O PHE A 46 -8.915 0.698 -8.951 1.00 0.00 O ATOM 637 CB PHE A 46 -6.445 1.334 -6.803 1.00 0.00 C ATOM 638 CG PHE A 46 -6.555 -0.164 -6.781 1.00 0.00 C ATOM 639 CD1 PHE A 46 -7.233 -0.807 -5.757 1.00 0.00 C ATOM 640 CD2 PHE A 46 -5.982 -0.929 -7.783 1.00 0.00 C ATOM 641 CE1 PHE A 46 -7.336 -2.185 -5.734 1.00 0.00 C ATOM 642 CE2 PHE A 46 -6.082 -2.308 -7.766 1.00 0.00 C ATOM 643 CZ PHE A 46 -6.759 -2.936 -6.739 1.00 0.00 C ATOM 0 H PHE A 46 -9.460 1.098 -6.764 1.00 0.00 H new ATOM 0 HA PHE A 46 -7.486 3.098 -7.453 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -5.574 1.618 -7.394 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -6.272 1.693 -5.788 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -7.686 -0.225 -4.968 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -5.451 -0.443 -8.588 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -7.867 -2.674 -4.931 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -5.632 -2.893 -8.554 1.00 0.00 H new ATOM 0 HZ PHE A 46 -6.837 -4.013 -6.722 1.00 0.00 H new ATOM 653 N THR A 47 -7.200 1.917 -9.748 1.00 0.00 N ATOM 654 CA THR A 47 -7.385 1.478 -11.125 1.00 0.00 C ATOM 655 C THR A 47 -6.102 0.878 -11.688 1.00 0.00 C ATOM 656 O THR A 47 -5.047 1.512 -11.666 1.00 0.00 O ATOM 657 CB THR A 47 -7.834 2.641 -12.030 1.00 0.00 C ATOM 658 OG1 THR A 47 -9.049 3.210 -11.529 1.00 0.00 O ATOM 659 CG2 THR A 47 -8.044 2.164 -13.459 1.00 0.00 C ATOM 0 H THR A 47 -6.427 2.569 -9.614 1.00 0.00 H new ATOM 0 HA THR A 47 -8.164 0.716 -11.111 1.00 0.00 H new ATOM 0 HB THR A 47 -7.050 3.398 -12.028 1.00 0.00 H new ATOM 0 HG1 THR A 47 -9.153 4.120 -11.878 1.00 0.00 H new ATOM 0 HG21 THR A 47 -8.361 3.002 -14.080 1.00 0.00 H new ATOM 0 HG22 THR A 47 -7.110 1.757 -13.848 1.00 0.00 H new ATOM 0 HG23 THR A 47 -8.812 1.390 -13.475 1.00 0.00 H new ATOM 667 N ALA A 48 -6.199 -0.348 -12.193 1.00 0.00 N ATOM 668 CA ALA A 48 -5.046 -1.032 -12.764 1.00 0.00 C ATOM 669 C ALA A 48 -4.882 -0.692 -14.242 1.00 0.00 C ATOM 670 O ALA A 48 -5.652 -1.153 -15.084 1.00 0.00 O ATOM 671 CB ALA A 48 -5.179 -2.536 -12.579 1.00 0.00 C ATOM 0 H ALA A 48 -7.064 -0.887 -12.218 1.00 0.00 H new ATOM 0 HA ALA A 48 -4.155 -0.690 -12.238 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -4.311 -3.034 -13.010 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -5.239 -2.768 -11.516 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -6.083 -2.885 -13.078 1.00 0.00 H new ATOM 677 N VAL A 49 -3.874 0.118 -14.550 1.00 0.00 N ATOM 678 CA VAL A 49 -3.609 0.520 -15.926 1.00 0.00 C ATOM 679 C VAL A 49 -2.460 -0.285 -16.522 1.00 0.00 C ATOM 680 O VAL A 49 -1.433 -0.490 -15.876 1.00 0.00 O ATOM 681 CB VAL A 49 -3.272 2.020 -16.018 1.00 0.00 C ATOM 682 CG1 VAL A 49 -3.133 2.448 -17.471 1.00 0.00 C ATOM 683 CG2 VAL A 49 -4.333 2.848 -15.309 1.00 0.00 C ATOM 0 H VAL A 49 -3.227 0.509 -13.865 1.00 0.00 H new ATOM 0 HA VAL A 49 -4.519 0.324 -16.493 1.00 0.00 H new ATOM 0 HB VAL A 49 -2.317 2.192 -15.521 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -2.895 3.511 -17.516 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -2.334 1.877 -17.944 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -4.070 2.264 -17.996 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -4.079 3.905 -15.384 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -5.303 2.674 -15.776 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -4.378 2.559 -14.259 1.00 0.00 H new ATOM 693 N GLU A 50 -2.641 -0.739 -17.758 1.00 0.00 N ATOM 694 CA GLU A 50 -1.619 -1.523 -18.441 1.00 0.00 C ATOM 695 C GLU A 50 -0.221 -1.074 -18.024 1.00 0.00 C ATOM 696 O GLU A 50 0.639 -1.898 -17.710 1.00 0.00 O ATOM 697 CB GLU A 50 -1.775 -1.395 -19.958 1.00 0.00 C ATOM 698 CG GLU A 50 -1.642 0.030 -20.467 1.00 0.00 C ATOM 699 CD GLU A 50 -1.786 0.128 -21.973 1.00 0.00 C ATOM 700 OE1 GLU A 50 -0.793 -0.134 -22.683 1.00 0.00 O ATOM 701 OE2 GLU A 50 -2.893 0.467 -22.442 1.00 0.00 O ATOM 0 H GLU A 50 -3.486 -0.577 -18.307 1.00 0.00 H new ATOM 0 HA GLU A 50 -1.748 -2.567 -18.156 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -1.024 -2.017 -20.445 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -2.750 -1.786 -20.248 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -2.400 0.653 -19.992 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -0.671 0.428 -20.172 1.00 0.00 H new ATOM 708 N ASP A 51 -0.002 0.236 -18.025 1.00 0.00 N ATOM 709 CA ASP A 51 1.291 0.795 -17.646 1.00 0.00 C ATOM 710 C ASP A 51 1.603 0.499 -16.182 1.00 0.00 C ATOM 711 O ASP A 51 2.495 -0.292 -15.876 1.00 0.00 O ATOM 712 CB ASP A 51 1.308 2.305 -17.889 1.00 0.00 C ATOM 713 CG ASP A 51 0.624 2.690 -19.186 1.00 0.00 C ATOM 714 OD1 ASP A 51 0.851 2.004 -20.203 1.00 0.00 O ATOM 715 OD2 ASP A 51 -0.139 3.680 -19.183 1.00 0.00 O ATOM 0 H ASP A 51 -0.702 0.931 -18.284 1.00 0.00 H new ATOM 0 HA ASP A 51 2.057 0.327 -18.264 1.00 0.00 H new ATOM 0 HB2 ASP A 51 0.815 2.809 -17.058 1.00 0.00 H new ATOM 0 HB3 ASP A 51 2.340 2.656 -17.908 1.00 0.00 H new ATOM 720 N GLN A 52 0.864 1.140 -15.284 1.00 0.00 N ATOM 721 CA GLN A 52 1.063 0.947 -13.852 1.00 0.00 C ATOM 722 C GLN A 52 -0.234 1.181 -13.085 1.00 0.00 C ATOM 723 O GLN A 52 -1.286 1.415 -13.681 1.00 0.00 O ATOM 724 CB GLN A 52 2.152 1.889 -13.336 1.00 0.00 C ATOM 725 CG GLN A 52 3.509 1.665 -13.985 1.00 0.00 C ATOM 726 CD GLN A 52 4.570 2.611 -13.459 1.00 0.00 C ATOM 727 OE1 GLN A 52 4.637 3.773 -13.862 1.00 0.00 O ATOM 728 NE2 GLN A 52 5.408 2.118 -12.555 1.00 0.00 N ATOM 0 H GLN A 52 0.122 1.798 -15.522 1.00 0.00 H new ATOM 0 HA GLN A 52 1.377 -0.084 -13.690 1.00 0.00 H new ATOM 0 HB2 GLN A 52 1.841 2.919 -13.509 1.00 0.00 H new ATOM 0 HB3 GLN A 52 2.249 1.762 -12.258 1.00 0.00 H new ATOM 0 HG2 GLN A 52 3.826 0.637 -13.811 1.00 0.00 H new ATOM 0 HG3 GLN A 52 3.417 1.792 -15.064 1.00 0.00 H new ATOM 0 HE21 GLN A 52 5.316 1.149 -12.249 1.00 0.00 H new ATOM 0 HE22 GLN A 52 6.144 2.708 -12.166 1.00 0.00 H new ATOM 737 N TYR A 53 -0.152 1.115 -11.761 1.00 0.00 N ATOM 738 CA TYR A 53 -1.320 1.317 -10.912 1.00 0.00 C ATOM 739 C TYR A 53 -1.383 2.754 -10.404 1.00 0.00 C ATOM 740 O TYR A 53 -0.354 3.407 -10.224 1.00 0.00 O ATOM 741 CB TYR A 53 -1.291 0.348 -9.729 1.00 0.00 C ATOM 742 CG TYR A 53 -0.924 -1.068 -10.115 1.00 0.00 C ATOM 743 CD1 TYR A 53 -1.500 -1.678 -11.222 1.00 0.00 C ATOM 744 CD2 TYR A 53 -0.003 -1.795 -9.372 1.00 0.00 C ATOM 745 CE1 TYR A 53 -1.169 -2.971 -11.579 1.00 0.00 C ATOM 746 CE2 TYR A 53 0.336 -3.088 -9.722 1.00 0.00 C ATOM 747 CZ TYR A 53 -0.250 -3.672 -10.825 1.00 0.00 C ATOM 748 OH TYR A 53 0.083 -4.960 -11.176 1.00 0.00 O ATOM 0 H TYR A 53 0.711 0.923 -11.252 1.00 0.00 H new ATOM 0 HA TYR A 53 -2.210 1.123 -11.511 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -0.577 0.711 -8.990 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -2.270 0.343 -9.250 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -2.219 -1.132 -11.814 1.00 0.00 H new ATOM 0 HD2 TYR A 53 0.456 -1.342 -8.506 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -1.627 -3.430 -12.443 1.00 0.00 H new ATOM 0 HE2 TYR A 53 1.056 -3.638 -9.135 1.00 0.00 H new ATOM 0 HH TYR A 53 0.744 -5.311 -10.543 1.00 0.00 H new ATOM 758 N TYR A 54 -2.597 3.241 -10.175 1.00 0.00 N ATOM 759 CA TYR A 54 -2.797 4.602 -9.690 1.00 0.00 C ATOM 760 C TYR A 54 -3.955 4.662 -8.699 1.00 0.00 C ATOM 761 O TYR A 54 -5.067 4.228 -8.998 1.00 0.00 O ATOM 762 CB TYR A 54 -3.062 5.549 -10.861 1.00 0.00 C ATOM 763 CG TYR A 54 -1.881 5.708 -11.791 1.00 0.00 C ATOM 764 CD1 TYR A 54 -1.677 4.823 -12.844 1.00 0.00 C ATOM 765 CD2 TYR A 54 -0.969 6.741 -11.618 1.00 0.00 C ATOM 766 CE1 TYR A 54 -0.599 4.964 -13.696 1.00 0.00 C ATOM 767 CE2 TYR A 54 0.111 6.890 -12.467 1.00 0.00 C ATOM 768 CZ TYR A 54 0.292 5.999 -13.504 1.00 0.00 C ATOM 769 OH TYR A 54 1.367 6.143 -14.350 1.00 0.00 O ATOM 0 H TYR A 54 -3.458 2.714 -10.317 1.00 0.00 H new ATOM 0 HA TYR A 54 -1.888 4.916 -9.177 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -3.915 5.179 -11.430 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -3.340 6.528 -10.470 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -2.373 4.012 -12.998 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -1.106 7.440 -10.806 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -0.455 4.267 -14.508 1.00 0.00 H new ATOM 0 HE2 TYR A 54 0.810 7.700 -12.319 1.00 0.00 H new ATOM 0 HH TYR A 54 1.896 6.922 -14.077 1.00 0.00 H new ATOM 779 N CYS A 55 -3.685 5.206 -7.517 1.00 0.00 N ATOM 780 CA CYS A 55 -4.703 5.326 -6.479 1.00 0.00 C ATOM 781 C CYS A 55 -5.797 6.302 -6.901 1.00 0.00 C ATOM 782 O CYS A 55 -5.530 7.299 -7.571 1.00 0.00 O ATOM 783 CB CYS A 55 -4.070 5.788 -5.166 1.00 0.00 C ATOM 784 SG CYS A 55 -3.592 7.546 -5.149 1.00 0.00 S ATOM 0 H CYS A 55 -2.770 5.571 -7.254 1.00 0.00 H new ATOM 0 HA CYS A 55 -5.154 4.345 -6.331 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -4.772 5.606 -4.353 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -3.187 5.181 -4.967 1.00 0.00 H new ATOM 789 N VAL A 56 -7.031 6.007 -6.503 1.00 0.00 N ATOM 790 CA VAL A 56 -8.166 6.858 -6.838 1.00 0.00 C ATOM 791 C VAL A 56 -7.747 8.321 -6.932 1.00 0.00 C ATOM 792 O VAL A 56 -8.014 8.991 -7.930 1.00 0.00 O ATOM 793 CB VAL A 56 -9.294 6.725 -5.798 1.00 0.00 C ATOM 794 CG1 VAL A 56 -8.787 7.089 -4.411 1.00 0.00 C ATOM 795 CG2 VAL A 56 -10.481 7.594 -6.185 1.00 0.00 C ATOM 0 H VAL A 56 -7.270 5.185 -5.948 1.00 0.00 H new ATOM 0 HA VAL A 56 -8.535 6.525 -7.808 1.00 0.00 H new ATOM 0 HB VAL A 56 -9.625 5.687 -5.777 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -9.598 6.989 -3.689 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -7.971 6.421 -4.135 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -8.428 8.118 -4.413 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -11.268 7.487 -5.439 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -10.167 8.637 -6.235 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -10.859 7.281 -7.158 1.00 0.00 H new ATOM 805 N ASP A 57 -7.089 8.811 -5.887 1.00 0.00 N ATOM 806 CA ASP A 57 -6.630 10.195 -5.852 1.00 0.00 C ATOM 807 C ASP A 57 -5.888 10.554 -7.136 1.00 0.00 C ATOM 808 O ASP A 57 -6.373 11.346 -7.945 1.00 0.00 O ATOM 809 CB ASP A 57 -5.723 10.423 -4.643 1.00 0.00 C ATOM 810 CG ASP A 57 -6.507 10.621 -3.360 1.00 0.00 C ATOM 811 OD1 ASP A 57 -7.307 11.577 -3.295 1.00 0.00 O ATOM 812 OD2 ASP A 57 -6.320 9.818 -2.422 1.00 0.00 O ATOM 0 H ASP A 57 -6.861 8.270 -5.053 1.00 0.00 H new ATOM 0 HA ASP A 57 -7.504 10.840 -5.767 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -5.054 9.570 -4.529 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -5.097 11.297 -4.822 1.00 0.00 H new ATOM 817 N CYS A 58 -4.710 9.967 -7.316 1.00 0.00 N ATOM 818 CA CYS A 58 -3.899 10.226 -8.499 1.00 0.00 C ATOM 819 C CYS A 58 -4.732 10.087 -9.770 1.00 0.00 C ATOM 820 O CYS A 58 -4.821 11.018 -10.571 1.00 0.00 O ATOM 821 CB CYS A 58 -2.709 9.265 -8.548 1.00 0.00 C ATOM 822 SG CYS A 58 -1.456 9.567 -7.262 1.00 0.00 S ATOM 0 H CYS A 58 -4.295 9.308 -6.657 1.00 0.00 H new ATOM 0 HA CYS A 58 -3.528 11.249 -8.438 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -3.076 8.244 -8.449 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -2.235 9.340 -9.527 1.00 0.00 H new ATOM 827 N TYR A 59 -5.340 8.920 -9.947 1.00 0.00 N ATOM 828 CA TYR A 59 -6.164 8.658 -11.121 1.00 0.00 C ATOM 829 C TYR A 59 -6.881 9.925 -11.578 1.00 0.00 C ATOM 830 O TYR A 59 -6.719 10.370 -12.715 1.00 0.00 O ATOM 831 CB TYR A 59 -7.187 7.562 -10.818 1.00 0.00 C ATOM 832 CG TYR A 59 -7.858 7.002 -12.052 1.00 0.00 C ATOM 833 CD1 TYR A 59 -8.964 7.630 -12.611 1.00 0.00 C ATOM 834 CD2 TYR A 59 -7.385 5.845 -12.659 1.00 0.00 C ATOM 835 CE1 TYR A 59 -9.581 7.121 -13.738 1.00 0.00 C ATOM 836 CE2 TYR A 59 -7.995 5.329 -13.786 1.00 0.00 C ATOM 837 CZ TYR A 59 -9.092 5.971 -14.322 1.00 0.00 C ATOM 838 OH TYR A 59 -9.703 5.462 -15.445 1.00 0.00 O ATOM 0 H TYR A 59 -5.278 8.140 -9.293 1.00 0.00 H new ATOM 0 HA TYR A 59 -5.509 8.323 -11.925 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -6.691 6.751 -10.285 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -7.950 7.963 -10.150 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -9.348 8.531 -12.157 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -6.526 5.340 -12.243 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -10.441 7.621 -14.159 1.00 0.00 H new ATOM 0 HE2 TYR A 59 -7.615 4.428 -14.245 1.00 0.00 H new ATOM 0 HH TYR A 59 -9.236 4.650 -15.732 1.00 0.00 H new ATOM 848 N LYS A 60 -7.674 10.504 -10.682 1.00 0.00 N ATOM 849 CA LYS A 60 -8.415 11.722 -10.989 1.00 0.00 C ATOM 850 C LYS A 60 -7.475 12.827 -11.459 1.00 0.00 C ATOM 851 O LYS A 60 -7.755 13.520 -12.436 1.00 0.00 O ATOM 852 CB LYS A 60 -9.197 12.191 -9.761 1.00 0.00 C ATOM 853 CG LYS A 60 -10.019 13.444 -10.005 1.00 0.00 C ATOM 854 CD LYS A 60 -10.560 14.019 -8.706 1.00 0.00 C ATOM 855 CE LYS A 60 -11.277 15.340 -8.937 1.00 0.00 C ATOM 856 NZ LYS A 60 -12.725 15.143 -9.220 1.00 0.00 N ATOM 0 H LYS A 60 -7.820 10.149 -9.737 1.00 0.00 H new ATOM 0 HA LYS A 60 -9.115 11.498 -11.794 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -9.860 11.390 -9.435 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -8.498 12.378 -8.946 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -9.404 14.191 -10.506 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -10.848 13.212 -10.674 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -11.247 13.306 -8.249 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -9.740 14.167 -8.003 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -11.162 15.974 -8.058 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -10.812 15.864 -9.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -13.178 16.067 -9.372 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -12.836 14.559 -10.073 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -13.175 14.665 -8.413 1.00 0.00 H new ATOM 870 N ASN A 61 -6.357 12.985 -10.756 1.00 0.00 N ATOM 871 CA ASN A 61 -5.375 14.007 -11.102 1.00 0.00 C ATOM 872 C ASN A 61 -4.841 13.791 -12.515 1.00 0.00 C ATOM 873 O ASN A 61 -4.675 14.742 -13.279 1.00 0.00 O ATOM 874 CB ASN A 61 -4.219 13.992 -10.100 1.00 0.00 C ATOM 875 CG ASN A 61 -4.697 14.096 -8.664 1.00 0.00 C ATOM 876 OD1 ASN A 61 -5.871 14.365 -8.407 1.00 0.00 O ATOM 877 ND2 ASN A 61 -3.787 13.883 -7.721 1.00 0.00 N ATOM 0 H ASN A 61 -6.109 12.419 -9.944 1.00 0.00 H new ATOM 0 HA ASN A 61 -5.868 14.978 -11.063 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -3.646 13.073 -10.224 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -3.544 14.820 -10.316 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -4.049 13.939 -6.737 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -2.825 13.663 -7.981 1.00 0.00 H new ATOM 884 N PHE A 62 -4.574 12.534 -12.855 1.00 0.00 N ATOM 885 CA PHE A 62 -4.058 12.193 -14.176 1.00 0.00 C ATOM 886 C PHE A 62 -5.127 12.395 -15.246 1.00 0.00 C ATOM 887 O PHE A 62 -4.932 13.150 -16.199 1.00 0.00 O ATOM 888 CB PHE A 62 -3.567 10.744 -14.196 1.00 0.00 C ATOM 889 CG PHE A 62 -3.191 10.258 -15.566 1.00 0.00 C ATOM 890 CD1 PHE A 62 -1.938 10.529 -16.092 1.00 0.00 C ATOM 891 CD2 PHE A 62 -4.090 9.530 -16.329 1.00 0.00 C ATOM 892 CE1 PHE A 62 -1.588 10.082 -17.353 1.00 0.00 C ATOM 893 CE2 PHE A 62 -3.746 9.081 -17.590 1.00 0.00 C ATOM 894 CZ PHE A 62 -2.494 9.358 -18.103 1.00 0.00 C ATOM 0 H PHE A 62 -4.706 11.735 -12.235 1.00 0.00 H new ATOM 0 HA PHE A 62 -3.221 12.856 -14.394 1.00 0.00 H new ATOM 0 HB2 PHE A 62 -2.704 10.652 -13.537 1.00 0.00 H new ATOM 0 HB3 PHE A 62 -4.347 10.099 -13.792 1.00 0.00 H new ATOM 0 HD1 PHE A 62 -1.226 11.096 -15.510 1.00 0.00 H new ATOM 0 HD2 PHE A 62 -5.071 9.311 -15.934 1.00 0.00 H new ATOM 0 HE1 PHE A 62 -0.608 10.299 -17.751 1.00 0.00 H new ATOM 0 HE2 PHE A 62 -4.456 8.514 -18.174 1.00 0.00 H new ATOM 0 HZ PHE A 62 -2.224 9.009 -19.089 1.00 0.00 H new ATOM 904 N VAL A 63 -6.256 11.714 -15.082 1.00 0.00 N ATOM 905 CA VAL A 63 -7.357 11.818 -16.032 1.00 0.00 C ATOM 906 C VAL A 63 -7.783 13.269 -16.223 1.00 0.00 C ATOM 907 O VAL A 63 -8.054 13.705 -17.342 1.00 0.00 O ATOM 908 CB VAL A 63 -8.574 10.993 -15.574 1.00 0.00 C ATOM 909 CG1 VAL A 63 -8.214 9.518 -15.479 1.00 0.00 C ATOM 910 CG2 VAL A 63 -9.097 11.510 -14.243 1.00 0.00 C ATOM 0 H VAL A 63 -6.433 11.084 -14.300 1.00 0.00 H new ATOM 0 HA VAL A 63 -6.995 11.421 -16.980 1.00 0.00 H new ATOM 0 HB VAL A 63 -9.365 11.102 -16.316 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -9.086 8.951 -15.154 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -7.891 9.159 -16.456 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -7.407 9.386 -14.759 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -9.957 10.916 -13.934 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -8.313 11.433 -13.489 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -9.396 12.553 -14.350 1.00 0.00 H new ATOM 920 N SER A 64 -7.840 14.013 -15.123 1.00 0.00 N ATOM 921 CA SER A 64 -8.236 15.415 -15.168 1.00 0.00 C ATOM 922 C SER A 64 -7.371 16.193 -16.155 1.00 0.00 C ATOM 923 O SER A 64 -6.407 15.662 -16.705 1.00 0.00 O ATOM 924 CB SER A 64 -8.131 16.042 -13.776 1.00 0.00 C ATOM 925 OG SER A 64 -8.693 17.343 -13.759 1.00 0.00 O ATOM 0 H SER A 64 -7.617 13.668 -14.190 1.00 0.00 H new ATOM 0 HA SER A 64 -9.272 15.463 -15.503 1.00 0.00 H new ATOM 0 HB2 SER A 64 -8.644 15.411 -13.050 1.00 0.00 H new ATOM 0 HB3 SER A 64 -7.085 16.090 -13.473 1.00 0.00 H new ATOM 0 HG SER A 64 -8.615 17.721 -12.858 1.00 0.00 H new ATOM 931 N GLY A 65 -7.724 17.456 -16.374 1.00 0.00 N ATOM 932 CA GLY A 65 -6.970 18.288 -17.294 1.00 0.00 C ATOM 933 C GLY A 65 -7.596 18.341 -18.673 1.00 0.00 C ATOM 934 O GLY A 65 -8.173 17.365 -19.155 1.00 0.00 O ATOM 0 H GLY A 65 -8.518 17.918 -15.931 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -6.900 19.298 -16.891 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -5.953 17.905 -17.375 1.00 0.00 H new ATOM 938 N PRO A 66 -7.488 19.504 -19.333 1.00 0.00 N ATOM 939 CA PRO A 66 -8.043 19.708 -20.674 1.00 0.00 C ATOM 940 C PRO A 66 -7.288 18.921 -21.740 1.00 0.00 C ATOM 941 O PRO A 66 -7.887 18.404 -22.683 1.00 0.00 O ATOM 942 CB PRO A 66 -7.876 21.212 -20.902 1.00 0.00 C ATOM 943 CG PRO A 66 -6.736 21.604 -20.026 1.00 0.00 C ATOM 944 CD PRO A 66 -6.814 20.709 -18.820 1.00 0.00 C ATOM 0 HA PRO A 66 -9.075 19.364 -20.744 1.00 0.00 H new ATOM 0 HB2 PRO A 66 -7.665 21.433 -21.948 1.00 0.00 H new ATOM 0 HB3 PRO A 66 -8.783 21.756 -20.638 1.00 0.00 H new ATOM 0 HG2 PRO A 66 -5.785 21.479 -20.544 1.00 0.00 H new ATOM 0 HG3 PRO A 66 -6.807 22.653 -19.739 1.00 0.00 H new ATOM 0 HD2 PRO A 66 -5.824 20.479 -18.426 1.00 0.00 H new ATOM 0 HD3 PRO A 66 -7.379 21.172 -18.011 1.00 0.00 H new ATOM 952 N SER A 67 -5.971 18.833 -21.583 1.00 0.00 N ATOM 953 CA SER A 67 -5.135 18.111 -22.534 1.00 0.00 C ATOM 954 C SER A 67 -3.700 18.007 -22.026 1.00 0.00 C ATOM 955 O SER A 67 -3.043 19.018 -21.777 1.00 0.00 O ATOM 956 CB SER A 67 -5.156 18.808 -23.896 1.00 0.00 C ATOM 957 OG SER A 67 -4.211 18.231 -24.780 1.00 0.00 O ATOM 0 H SER A 67 -5.460 19.253 -20.806 1.00 0.00 H new ATOM 0 HA SER A 67 -5.538 17.104 -22.643 1.00 0.00 H new ATOM 0 HB2 SER A 67 -6.154 18.737 -24.329 1.00 0.00 H new ATOM 0 HB3 SER A 67 -4.939 19.868 -23.768 1.00 0.00 H new ATOM 0 HG SER A 67 -4.246 18.693 -25.643 1.00 0.00 H new ATOM 963 N SER A 68 -3.220 16.777 -21.874 1.00 0.00 N ATOM 964 CA SER A 68 -1.865 16.539 -21.392 1.00 0.00 C ATOM 965 C SER A 68 -0.834 17.093 -22.372 1.00 0.00 C ATOM 966 O SER A 68 -1.181 17.565 -23.454 1.00 0.00 O ATOM 967 CB SER A 68 -1.631 15.042 -21.180 1.00 0.00 C ATOM 968 OG SER A 68 -0.478 14.813 -20.389 1.00 0.00 O ATOM 0 H SER A 68 -3.750 15.930 -22.078 1.00 0.00 H new ATOM 0 HA SER A 68 -1.749 17.056 -20.439 1.00 0.00 H new ATOM 0 HB2 SER A 68 -2.502 14.600 -20.696 1.00 0.00 H new ATOM 0 HB3 SER A 68 -1.518 14.548 -22.145 1.00 0.00 H new ATOM 0 HG SER A 68 -0.351 13.849 -20.267 1.00 0.00 H new ATOM 974 N GLY A 69 0.436 17.031 -21.984 1.00 0.00 N ATOM 975 CA GLY A 69 1.498 17.529 -22.838 1.00 0.00 C ATOM 976 C GLY A 69 2.366 18.559 -22.143 1.00 0.00 C ATOM 977 O GLY A 69 2.355 19.721 -22.546 1.00 0.00 O ATOM 0 H GLY A 69 0.748 16.645 -21.093 1.00 0.00 H new ATOM 0 HA2 GLY A 69 2.120 16.695 -23.164 1.00 0.00 H new ATOM 0 HA3 GLY A 69 1.062 17.971 -23.734 1.00 0.00 H new TER 981 GLY A 69 HETATM 982 ZN ZN A 201 7.447 -5.837 -0.684 1.00 0.00 ZN HETATM 983 ZN ZN A 401 -1.349 7.976 -5.574 1.00 0.00 ZN