USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=20 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+ -123:sc= 0.0691 (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 -130:sc= -0.0146 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= -5.91! C(o=-5.9!,f=-5.7!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 69:sc= 0.415 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= -2.23! C(o=-2.2!,f=-2.3!) USER MOD Single : A 25 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 28 HIS : no HE2:sc= -6.73! C(o=-6.7!,f=-8.1!) USER MOD Single : A 36 THR OG1 : rot -170:sc= 0 USER MOD Single : A 38 SER OG : rot -8:sc= 0.47 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= -0.19 K(o=-0.19,f=-1.8) USER MOD Single : A 47 THR OG1 : rot 170:sc= 0.532 USER MOD Single : A 52 GLN : amide:sc= -6.7! C(o=-6.7!,f=-11!) 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+ -126:sc= -0.0886 (180deg=-0.669) USER MOD Single : A 61 ASN : amide:sc= -5.27! C(o=-5.3!,f=-6!) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 23.933 -14.365 -1.424 1.00 0.00 N ATOM 2 CA GLY A 1 22.560 -14.204 -1.865 1.00 0.00 C ATOM 3 C GLY A 1 21.577 -14.950 -0.984 1.00 0.00 C ATOM 4 O GLY A 1 21.919 -15.372 0.120 1.00 0.00 O ATOM 0 H1 GLY A 1 24.351 -13.430 -1.243 1.00 0.00 H new ATOM 0 H2 GLY A 1 23.953 -14.928 -0.550 1.00 0.00 H new ATOM 0 H3 GLY A 1 24.480 -14.852 -2.162 1.00 0.00 H new ATOM 0 HA2 GLY A 1 22.306 -13.144 -1.871 1.00 0.00 H new ATOM 0 HA3 GLY A 1 22.467 -14.560 -2.891 1.00 0.00 H new ATOM 8 N SER A 2 20.351 -15.110 -1.472 1.00 0.00 N ATOM 9 CA SER A 2 19.314 -15.805 -0.719 1.00 0.00 C ATOM 10 C SER A 2 18.485 -16.700 -1.635 1.00 0.00 C ATOM 11 O SER A 2 17.961 -16.249 -2.654 1.00 0.00 O ATOM 12 CB SER A 2 18.404 -14.797 -0.013 1.00 0.00 C ATOM 13 OG SER A 2 18.966 -14.380 1.219 1.00 0.00 O ATOM 0 H SER A 2 20.052 -14.768 -2.385 1.00 0.00 H new ATOM 0 HA SER A 2 19.801 -16.431 0.029 1.00 0.00 H new ATOM 0 HB2 SER A 2 18.247 -13.931 -0.656 1.00 0.00 H new ATOM 0 HB3 SER A 2 17.426 -15.246 0.163 1.00 0.00 H new ATOM 0 HG SER A 2 18.367 -13.735 1.650 1.00 0.00 H new ATOM 19 N SER A 3 18.370 -17.972 -1.265 1.00 0.00 N ATOM 20 CA SER A 3 17.608 -18.932 -2.054 1.00 0.00 C ATOM 21 C SER A 3 16.691 -19.763 -1.162 1.00 0.00 C ATOM 22 O SER A 3 17.079 -20.821 -0.667 1.00 0.00 O ATOM 23 CB SER A 3 18.554 -19.851 -2.829 1.00 0.00 C ATOM 24 OG SER A 3 19.028 -19.220 -4.006 1.00 0.00 O ATOM 0 H SER A 3 18.795 -18.361 -0.423 1.00 0.00 H new ATOM 0 HA SER A 3 16.992 -18.376 -2.761 1.00 0.00 H new ATOM 0 HB2 SER A 3 19.397 -20.127 -2.196 1.00 0.00 H new ATOM 0 HB3 SER A 3 18.036 -20.774 -3.091 1.00 0.00 H new ATOM 0 HG SER A 3 19.632 -19.827 -4.482 1.00 0.00 H new ATOM 30 N GLY A 4 15.471 -19.275 -0.960 1.00 0.00 N ATOM 31 CA GLY A 4 14.517 -19.984 -0.127 1.00 0.00 C ATOM 32 C GLY A 4 13.322 -19.128 0.244 1.00 0.00 C ATOM 33 O GLY A 4 12.204 -19.384 -0.202 1.00 0.00 O ATOM 0 H GLY A 4 15.126 -18.402 -1.358 1.00 0.00 H new ATOM 0 HA2 GLY A 4 14.173 -20.875 -0.652 1.00 0.00 H new ATOM 0 HA3 GLY A 4 15.014 -20.322 0.782 1.00 0.00 H new ATOM 37 N SER A 5 13.558 -18.108 1.063 1.00 0.00 N ATOM 38 CA SER A 5 12.492 -17.215 1.499 1.00 0.00 C ATOM 39 C SER A 5 11.780 -16.594 0.300 1.00 0.00 C ATOM 40 O SER A 5 12.393 -15.896 -0.507 1.00 0.00 O ATOM 41 CB SER A 5 13.056 -16.113 2.398 1.00 0.00 C ATOM 42 OG SER A 5 12.102 -15.085 2.605 1.00 0.00 O ATOM 0 H SER A 5 14.479 -17.880 1.438 1.00 0.00 H new ATOM 0 HA SER A 5 11.769 -17.802 2.066 1.00 0.00 H new ATOM 0 HB2 SER A 5 13.351 -16.538 3.357 1.00 0.00 H new ATOM 0 HB3 SER A 5 13.954 -15.694 1.945 1.00 0.00 H new ATOM 0 HG SER A 5 12.515 -14.215 2.424 1.00 0.00 H new ATOM 48 N SER A 6 10.481 -16.855 0.192 1.00 0.00 N ATOM 49 CA SER A 6 9.685 -16.326 -0.910 1.00 0.00 C ATOM 50 C SER A 6 9.058 -14.987 -0.533 1.00 0.00 C ATOM 51 O SER A 6 7.954 -14.936 0.006 1.00 0.00 O ATOM 52 CB SER A 6 8.591 -17.322 -1.300 1.00 0.00 C ATOM 53 OG SER A 6 9.141 -18.594 -1.596 1.00 0.00 O ATOM 0 H SER A 6 9.958 -17.429 0.853 1.00 0.00 H new ATOM 0 HA SER A 6 10.347 -16.171 -1.762 1.00 0.00 H new ATOM 0 HB2 SER A 6 7.872 -17.414 -0.486 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.046 -16.947 -2.166 1.00 0.00 H new ATOM 0 HG SER A 6 8.421 -19.213 -1.841 1.00 0.00 H new ATOM 59 N GLY A 7 9.773 -13.904 -0.822 1.00 0.00 N ATOM 60 CA GLY A 7 9.272 -12.579 -0.507 1.00 0.00 C ATOM 61 C GLY A 7 8.367 -12.028 -1.591 1.00 0.00 C ATOM 62 O GLY A 7 8.244 -12.617 -2.665 1.00 0.00 O ATOM 0 H GLY A 7 10.690 -13.921 -1.268 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.725 -12.615 0.435 1.00 0.00 H new ATOM 0 HA3 GLY A 7 10.113 -11.901 -0.361 1.00 0.00 H new ATOM 66 N CYS A 8 7.732 -10.896 -1.310 1.00 0.00 N ATOM 67 CA CYS A 8 6.831 -10.265 -2.268 1.00 0.00 C ATOM 68 C CYS A 8 7.525 -10.059 -3.612 1.00 0.00 C ATOM 69 O CYS A 8 8.685 -10.431 -3.788 1.00 0.00 O ATOM 70 CB CYS A 8 6.334 -8.924 -1.727 1.00 0.00 C ATOM 71 SG CYS A 8 7.587 -7.601 -1.754 1.00 0.00 S ATOM 0 H CYS A 8 7.824 -10.396 -0.426 1.00 0.00 H new ATOM 0 HA CYS A 8 5.978 -10.927 -2.417 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.472 -8.605 -2.313 1.00 0.00 H new ATOM 0 HB3 CYS A 8 5.990 -9.063 -0.702 1.00 0.00 H new ATOM 76 N VAL A 9 6.806 -9.463 -4.557 1.00 0.00 N ATOM 77 CA VAL A 9 7.351 -9.205 -5.885 1.00 0.00 C ATOM 78 C VAL A 9 7.773 -7.747 -6.032 1.00 0.00 C ATOM 79 O VAL A 9 8.402 -7.367 -7.020 1.00 0.00 O ATOM 80 CB VAL A 9 6.331 -9.546 -6.987 1.00 0.00 C ATOM 81 CG1 VAL A 9 6.044 -11.040 -7.005 1.00 0.00 C ATOM 82 CG2 VAL A 9 5.050 -8.750 -6.791 1.00 0.00 C ATOM 0 H VAL A 9 5.844 -9.149 -4.428 1.00 0.00 H new ATOM 0 HA VAL A 9 8.225 -9.847 -5.998 1.00 0.00 H new ATOM 0 HB VAL A 9 6.758 -9.271 -7.952 1.00 0.00 H new ATOM 0 HG11 VAL A 9 5.321 -11.262 -7.790 1.00 0.00 H new ATOM 0 HG12 VAL A 9 6.968 -11.586 -7.197 1.00 0.00 H new ATOM 0 HG13 VAL A 9 5.637 -11.344 -6.041 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.340 -9.003 -7.578 1.00 0.00 H new ATOM 0 HG22 VAL A 9 4.617 -8.991 -5.820 1.00 0.00 H new ATOM 0 HG23 VAL A 9 5.274 -7.684 -6.833 1.00 0.00 H new ATOM 92 N LYS A 10 7.424 -6.933 -5.042 1.00 0.00 N ATOM 93 CA LYS A 10 7.767 -5.516 -5.058 1.00 0.00 C ATOM 94 C LYS A 10 9.148 -5.284 -4.453 1.00 0.00 C ATOM 95 O LYS A 10 10.128 -5.092 -5.173 1.00 0.00 O ATOM 96 CB LYS A 10 6.719 -4.707 -4.289 1.00 0.00 C ATOM 97 CG LYS A 10 7.042 -3.226 -4.196 1.00 0.00 C ATOM 98 CD LYS A 10 6.791 -2.516 -5.516 1.00 0.00 C ATOM 99 CE LYS A 10 6.525 -1.033 -5.309 1.00 0.00 C ATOM 100 NZ LYS A 10 6.247 -0.335 -6.595 1.00 0.00 N ATOM 0 H LYS A 10 6.903 -7.231 -4.217 1.00 0.00 H new ATOM 0 HA LYS A 10 7.783 -5.184 -6.096 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.750 -4.829 -4.774 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.625 -5.114 -3.282 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.435 -2.769 -3.415 1.00 0.00 H new ATOM 0 HG3 LYS A 10 8.085 -3.098 -3.905 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.654 -2.644 -6.169 1.00 0.00 H new ATOM 0 HD3 LYS A 10 5.939 -2.973 -6.020 1.00 0.00 H new ATOM 0 HE2 LYS A 10 5.677 -0.907 -4.636 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.387 -0.573 -4.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.071 0.673 -6.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 7.066 -0.434 -7.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 5.409 -0.757 -7.045 1.00 0.00 H new ATOM 114 N CYS A 11 9.218 -5.304 -3.126 1.00 0.00 N ATOM 115 CA CYS A 11 10.479 -5.096 -2.424 1.00 0.00 C ATOM 116 C CYS A 11 11.240 -6.410 -2.272 1.00 0.00 C ATOM 117 O CYS A 11 12.362 -6.435 -1.768 1.00 0.00 O ATOM 118 CB CYS A 11 10.224 -4.480 -1.047 1.00 0.00 C ATOM 119 SG CYS A 11 9.381 -5.594 0.122 1.00 0.00 S ATOM 0 H CYS A 11 8.416 -5.462 -2.515 1.00 0.00 H new ATOM 0 HA CYS A 11 11.087 -4.411 -3.015 1.00 0.00 H new ATOM 0 HB2 CYS A 11 11.177 -4.173 -0.616 1.00 0.00 H new ATOM 0 HB3 CYS A 11 9.624 -3.578 -1.170 1.00 0.00 H new ATOM 124 N ASN A 12 10.620 -7.501 -2.713 1.00 0.00 N ATOM 125 CA ASN A 12 11.238 -8.819 -2.626 1.00 0.00 C ATOM 126 C ASN A 12 11.752 -9.087 -1.215 1.00 0.00 C ATOM 127 O ASN A 12 12.921 -9.419 -1.020 1.00 0.00 O ATOM 128 CB ASN A 12 12.388 -8.933 -3.630 1.00 0.00 C ATOM 129 CG ASN A 12 13.040 -7.594 -3.916 1.00 0.00 C ATOM 130 OD1 ASN A 12 14.085 -7.267 -3.355 1.00 0.00 O ATOM 131 ND2 ASN A 12 12.423 -6.812 -4.795 1.00 0.00 N ATOM 0 H ASN A 12 9.691 -7.498 -3.134 1.00 0.00 H new ATOM 0 HA ASN A 12 10.480 -9.565 -2.865 1.00 0.00 H new ATOM 0 HB2 ASN A 12 13.137 -9.624 -3.243 1.00 0.00 H new ATOM 0 HB3 ASN A 12 12.013 -9.358 -4.561 1.00 0.00 H new ATOM 0 HD21 ASN A 12 12.814 -5.900 -5.029 1.00 0.00 H new ATOM 0 HD22 ASN A 12 11.558 -7.124 -5.236 1.00 0.00 H new ATOM 138 N LYS A 13 10.869 -8.942 -0.233 1.00 0.00 N ATOM 139 CA LYS A 13 11.230 -9.170 1.161 1.00 0.00 C ATOM 140 C LYS A 13 10.237 -10.113 1.834 1.00 0.00 C ATOM 141 O LYS A 13 9.031 -10.023 1.606 1.00 0.00 O ATOM 142 CB LYS A 13 11.283 -7.842 1.920 1.00 0.00 C ATOM 143 CG LYS A 13 12.392 -6.916 1.450 1.00 0.00 C ATOM 144 CD LYS A 13 13.701 -7.207 2.165 1.00 0.00 C ATOM 145 CE LYS A 13 14.754 -6.157 1.848 1.00 0.00 C ATOM 146 NZ LYS A 13 15.234 -6.258 0.442 1.00 0.00 N ATOM 0 H LYS A 13 9.897 -8.667 -0.377 1.00 0.00 H new ATOM 0 HA LYS A 13 12.216 -9.634 1.183 1.00 0.00 H new ATOM 0 HB2 LYS A 13 10.325 -7.333 1.811 1.00 0.00 H new ATOM 0 HB3 LYS A 13 11.417 -8.046 2.982 1.00 0.00 H new ATOM 0 HG2 LYS A 13 12.531 -7.029 0.375 1.00 0.00 H new ATOM 0 HG3 LYS A 13 12.102 -5.880 1.627 1.00 0.00 H new ATOM 0 HD2 LYS A 13 13.530 -7.239 3.241 1.00 0.00 H new ATOM 0 HD3 LYS A 13 14.067 -8.191 1.871 1.00 0.00 H new ATOM 0 HE2 LYS A 13 14.339 -5.164 2.019 1.00 0.00 H new ATOM 0 HE3 LYS A 13 15.598 -6.272 2.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 15.951 -5.525 0.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 15.653 -7.197 0.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 14.434 -6.123 -0.209 1.00 0.00 H new ATOM 160 N ALA A 14 10.752 -11.014 2.663 1.00 0.00 N ATOM 161 CA ALA A 14 9.910 -11.970 3.371 1.00 0.00 C ATOM 162 C ALA A 14 8.644 -11.303 3.896 1.00 0.00 C ATOM 163 O ALA A 14 8.682 -10.172 4.381 1.00 0.00 O ATOM 164 CB ALA A 14 10.684 -12.611 4.514 1.00 0.00 C ATOM 0 H ALA A 14 11.749 -11.102 2.861 1.00 0.00 H new ATOM 0 HA ALA A 14 9.614 -12.747 2.666 1.00 0.00 H new ATOM 0 HB1 ALA A 14 10.043 -13.323 5.034 1.00 0.00 H new ATOM 0 HB2 ALA A 14 11.556 -13.131 4.117 1.00 0.00 H new ATOM 0 HB3 ALA A 14 11.009 -11.839 5.211 1.00 0.00 H new ATOM 170 N ILE A 15 7.523 -12.010 3.794 1.00 0.00 N ATOM 171 CA ILE A 15 6.245 -11.485 4.259 1.00 0.00 C ATOM 172 C ILE A 15 5.946 -11.947 5.682 1.00 0.00 C ATOM 173 O ILE A 15 6.314 -13.053 6.078 1.00 0.00 O ATOM 174 CB ILE A 15 5.089 -11.918 3.338 1.00 0.00 C ATOM 175 CG1 ILE A 15 5.216 -11.240 1.972 1.00 0.00 C ATOM 176 CG2 ILE A 15 3.749 -11.587 3.977 1.00 0.00 C ATOM 177 CD1 ILE A 15 4.341 -11.860 0.906 1.00 0.00 C ATOM 0 H ILE A 15 7.474 -12.947 3.394 1.00 0.00 H new ATOM 0 HA ILE A 15 6.325 -10.398 4.241 1.00 0.00 H new ATOM 0 HB ILE A 15 5.143 -12.997 3.194 1.00 0.00 H new ATOM 0 HG12 ILE A 15 4.959 -10.186 2.074 1.00 0.00 H new ATOM 0 HG13 ILE A 15 6.256 -11.285 1.648 1.00 0.00 H new ATOM 0 HG21 ILE A 15 2.943 -11.899 3.314 1.00 0.00 H new ATOM 0 HG22 ILE A 15 3.660 -12.112 4.928 1.00 0.00 H new ATOM 0 HG23 ILE A 15 3.683 -10.512 4.148 1.00 0.00 H new ATOM 0 HD11 ILE A 15 4.483 -11.329 -0.035 1.00 0.00 H new ATOM 0 HD12 ILE A 15 4.613 -12.908 0.776 1.00 0.00 H new ATOM 0 HD13 ILE A 15 3.296 -11.791 1.208 1.00 0.00 H new ATOM 189 N THR A 16 5.274 -11.092 6.447 1.00 0.00 N ATOM 190 CA THR A 16 4.925 -11.412 7.825 1.00 0.00 C ATOM 191 C THR A 16 3.706 -12.325 7.885 1.00 0.00 C ATOM 192 O THR A 16 3.153 -12.707 6.854 1.00 0.00 O ATOM 193 CB THR A 16 4.638 -10.137 8.642 1.00 0.00 C ATOM 194 OG1 THR A 16 3.662 -9.334 7.969 1.00 0.00 O ATOM 195 CG2 THR A 16 5.910 -9.330 8.850 1.00 0.00 C ATOM 0 H THR A 16 4.961 -10.173 6.135 1.00 0.00 H new ATOM 0 HA THR A 16 5.783 -11.927 8.257 1.00 0.00 H new ATOM 0 HB THR A 16 4.253 -10.435 9.617 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.484 -8.527 8.495 1.00 0.00 H new ATOM 0 HG21 THR A 16 5.682 -8.435 9.429 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.640 -9.934 9.388 1.00 0.00 H new ATOM 0 HG23 THR A 16 6.320 -9.041 7.882 1.00 0.00 H new ATOM 203 N SER A 17 3.292 -12.673 9.100 1.00 0.00 N ATOM 204 CA SER A 17 2.140 -13.545 9.294 1.00 0.00 C ATOM 205 C SER A 17 0.837 -12.761 9.164 1.00 0.00 C ATOM 206 O SER A 17 -0.114 -12.988 9.910 1.00 0.00 O ATOM 207 CB SER A 17 2.208 -14.218 10.666 1.00 0.00 C ATOM 208 OG SER A 17 1.858 -13.311 11.697 1.00 0.00 O ATOM 0 H SER A 17 3.737 -12.364 9.964 1.00 0.00 H new ATOM 0 HA SER A 17 2.162 -14.312 8.520 1.00 0.00 H new ATOM 0 HB2 SER A 17 1.535 -15.075 10.688 1.00 0.00 H new ATOM 0 HB3 SER A 17 3.215 -14.598 10.838 1.00 0.00 H new ATOM 0 HG SER A 17 0.905 -13.091 11.630 1.00 0.00 H new ATOM 214 N GLY A 18 0.803 -11.836 8.209 1.00 0.00 N ATOM 215 CA GLY A 18 -0.387 -11.032 7.998 1.00 0.00 C ATOM 216 C GLY A 18 -0.267 -10.127 6.788 1.00 0.00 C ATOM 217 O GLY A 18 -0.680 -8.969 6.827 1.00 0.00 O ATOM 0 H GLY A 18 1.578 -11.629 7.578 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -1.248 -11.689 7.873 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -0.574 -10.426 8.884 1.00 0.00 H new ATOM 221 N GLY A 19 0.302 -10.656 5.709 1.00 0.00 N ATOM 222 CA GLY A 19 0.467 -9.873 4.498 1.00 0.00 C ATOM 223 C GLY A 19 -0.741 -9.956 3.585 1.00 0.00 C ATOM 224 O GLY A 19 -1.730 -10.612 3.912 1.00 0.00 O ATOM 0 H GLY A 19 0.652 -11.613 5.652 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.647 -8.831 4.764 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.349 -10.221 3.961 1.00 0.00 H new ATOM 228 N ILE A 20 -0.661 -9.288 2.440 1.00 0.00 N ATOM 229 CA ILE A 20 -1.757 -9.289 1.478 1.00 0.00 C ATOM 230 C ILE A 20 -1.327 -9.914 0.155 1.00 0.00 C ATOM 231 O ILE A 20 -0.181 -9.766 -0.271 1.00 0.00 O ATOM 232 CB ILE A 20 -2.276 -7.863 1.215 1.00 0.00 C ATOM 233 CG1 ILE A 20 -1.163 -6.992 0.629 1.00 0.00 C ATOM 234 CG2 ILE A 20 -2.816 -7.251 2.499 1.00 0.00 C ATOM 235 CD1 ILE A 20 -1.675 -5.832 -0.196 1.00 0.00 C ATOM 0 H ILE A 20 0.150 -8.739 2.155 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.559 -9.884 1.914 1.00 0.00 H new ATOM 0 HB ILE A 20 -3.089 -7.915 0.491 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -0.549 -6.606 1.442 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.517 -7.612 0.008 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -3.179 -6.243 2.297 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.635 -7.863 2.877 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -2.021 -7.208 3.244 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.831 -5.258 -0.580 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.265 -6.211 -1.030 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.298 -5.190 0.427 1.00 0.00 H new ATOM 247 N THR A 21 -2.254 -10.612 -0.493 1.00 0.00 N ATOM 248 CA THR A 21 -1.972 -11.258 -1.768 1.00 0.00 C ATOM 249 C THR A 21 -2.831 -10.673 -2.883 1.00 0.00 C ATOM 250 O THR A 21 -4.058 -10.760 -2.846 1.00 0.00 O ATOM 251 CB THR A 21 -2.214 -12.778 -1.693 1.00 0.00 C ATOM 252 OG1 THR A 21 -1.546 -13.324 -0.550 1.00 0.00 O ATOM 253 CG2 THR A 21 -1.718 -13.468 -2.955 1.00 0.00 C ATOM 0 H THR A 21 -3.207 -10.744 -0.155 1.00 0.00 H new ATOM 0 HA THR A 21 -0.921 -11.075 -1.989 1.00 0.00 H new ATOM 0 HB THR A 21 -3.287 -12.949 -1.603 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.706 -14.290 -0.508 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.900 -14.540 -2.879 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.249 -13.071 -3.820 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.649 -13.288 -3.072 1.00 0.00 H new ATOM 261 N TYR A 22 -2.178 -10.078 -3.875 1.00 0.00 N ATOM 262 CA TYR A 22 -2.883 -9.476 -5.001 1.00 0.00 C ATOM 263 C TYR A 22 -2.594 -10.235 -6.293 1.00 0.00 C ATOM 264 O TYR A 22 -1.467 -10.665 -6.533 1.00 0.00 O ATOM 265 CB TYR A 22 -2.479 -8.009 -5.158 1.00 0.00 C ATOM 266 CG TYR A 22 -3.106 -7.333 -6.356 1.00 0.00 C ATOM 267 CD1 TYR A 22 -4.448 -6.973 -6.351 1.00 0.00 C ATOM 268 CD2 TYR A 22 -2.357 -7.055 -7.493 1.00 0.00 C ATOM 269 CE1 TYR A 22 -5.026 -6.356 -7.444 1.00 0.00 C ATOM 270 CE2 TYR A 22 -2.926 -6.437 -8.589 1.00 0.00 C ATOM 271 CZ TYR A 22 -4.261 -6.089 -8.560 1.00 0.00 C ATOM 272 OH TYR A 22 -4.832 -5.475 -9.651 1.00 0.00 O ATOM 0 H TYR A 22 -1.162 -10.000 -3.923 1.00 0.00 H new ATOM 0 HA TYR A 22 -3.953 -9.532 -4.799 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -2.760 -7.465 -4.256 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -1.394 -7.947 -5.243 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -5.050 -7.179 -5.478 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -1.312 -7.327 -7.520 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -6.071 -6.084 -7.424 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -2.329 -6.227 -9.464 1.00 0.00 H new ATOM 0 HH TYR A 22 -4.157 -5.358 -10.351 1.00 0.00 H new ATOM 282 N GLN A 23 -3.623 -10.395 -7.120 1.00 0.00 N ATOM 283 CA GLN A 23 -3.480 -11.102 -8.387 1.00 0.00 C ATOM 284 C GLN A 23 -2.766 -12.435 -8.189 1.00 0.00 C ATOM 285 O GLN A 23 -1.872 -12.791 -8.957 1.00 0.00 O ATOM 286 CB GLN A 23 -2.712 -10.242 -9.391 1.00 0.00 C ATOM 287 CG GLN A 23 -3.108 -10.495 -10.837 1.00 0.00 C ATOM 288 CD GLN A 23 -2.802 -11.910 -11.287 1.00 0.00 C ATOM 289 OE1 GLN A 23 -1.678 -12.218 -11.686 1.00 0.00 O ATOM 290 NE2 GLN A 23 -3.803 -12.780 -11.225 1.00 0.00 N ATOM 0 H GLN A 23 -4.563 -10.045 -6.935 1.00 0.00 H new ATOM 0 HA GLN A 23 -4.478 -11.300 -8.778 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -2.876 -9.190 -9.157 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -1.645 -10.431 -9.277 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -4.174 -10.302 -10.957 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -2.582 -9.791 -11.482 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -4.718 -12.481 -10.888 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -3.657 -13.747 -11.514 1.00 0.00 H new ATOM 299 N ASP A 24 -3.166 -13.167 -7.155 1.00 0.00 N ATOM 300 CA ASP A 24 -2.564 -14.462 -6.857 1.00 0.00 C ATOM 301 C ASP A 24 -1.051 -14.337 -6.709 1.00 0.00 C ATOM 302 O ASP A 24 -0.303 -15.224 -7.117 1.00 0.00 O ATOM 303 CB ASP A 24 -2.900 -15.470 -7.957 1.00 0.00 C ATOM 304 CG ASP A 24 -4.374 -15.820 -7.992 1.00 0.00 C ATOM 305 OD1 ASP A 24 -4.995 -15.884 -6.910 1.00 0.00 O ATOM 306 OD2 ASP A 24 -4.908 -16.029 -9.101 1.00 0.00 O ATOM 0 H ASP A 24 -3.904 -12.886 -6.509 1.00 0.00 H new ATOM 0 HA ASP A 24 -2.975 -14.817 -5.912 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -2.604 -15.061 -8.923 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -2.318 -16.378 -7.803 1.00 0.00 H new ATOM 311 N GLN A 25 -0.609 -13.229 -6.123 1.00 0.00 N ATOM 312 CA GLN A 25 0.815 -12.987 -5.923 1.00 0.00 C ATOM 313 C GLN A 25 1.073 -12.351 -4.561 1.00 0.00 C ATOM 314 O GLN A 25 0.245 -11.614 -4.026 1.00 0.00 O ATOM 315 CB GLN A 25 1.362 -12.086 -7.031 1.00 0.00 C ATOM 316 CG GLN A 25 1.705 -12.835 -8.310 1.00 0.00 C ATOM 317 CD GLN A 25 2.196 -11.915 -9.410 1.00 0.00 C ATOM 318 OE1 GLN A 25 3.165 -11.176 -9.231 1.00 0.00 O ATOM 319 NE2 GLN A 25 1.530 -11.956 -10.558 1.00 0.00 N ATOM 0 H GLN A 25 -1.216 -12.485 -5.779 1.00 0.00 H new ATOM 0 HA GLN A 25 1.329 -13.947 -5.959 1.00 0.00 H new ATOM 0 HB2 GLN A 25 0.626 -11.315 -7.258 1.00 0.00 H new ATOM 0 HB3 GLN A 25 2.255 -11.577 -6.667 1.00 0.00 H new ATOM 0 HG2 GLN A 25 2.471 -13.580 -8.096 1.00 0.00 H new ATOM 0 HG3 GLN A 25 0.824 -13.374 -8.658 1.00 0.00 H new ATOM 0 HE21 GLN A 25 0.733 -12.583 -10.663 1.00 0.00 H new ATOM 0 HE22 GLN A 25 1.816 -11.360 -11.335 1.00 0.00 H new ATOM 328 N PRO A 26 2.249 -12.642 -3.985 1.00 0.00 N ATOM 329 CA PRO A 26 2.644 -12.109 -2.678 1.00 0.00 C ATOM 330 C PRO A 26 2.926 -10.611 -2.724 1.00 0.00 C ATOM 331 O PRO A 26 3.818 -10.160 -3.442 1.00 0.00 O ATOM 332 CB PRO A 26 3.923 -12.883 -2.350 1.00 0.00 C ATOM 333 CG PRO A 26 4.474 -13.283 -3.675 1.00 0.00 C ATOM 334 CD PRO A 26 3.284 -13.514 -4.565 1.00 0.00 C ATOM 0 HA PRO A 26 1.855 -12.228 -1.935 1.00 0.00 H new ATOM 0 HB2 PRO A 26 4.630 -12.264 -1.798 1.00 0.00 H new ATOM 0 HB3 PRO A 26 3.711 -13.754 -1.730 1.00 0.00 H new ATOM 0 HG2 PRO A 26 5.119 -12.504 -4.081 1.00 0.00 H new ATOM 0 HG3 PRO A 26 5.079 -14.186 -3.590 1.00 0.00 H new ATOM 0 HD2 PRO A 26 3.499 -13.249 -5.600 1.00 0.00 H new ATOM 0 HD3 PRO A 26 2.977 -14.560 -4.561 1.00 0.00 H new ATOM 342 N TRP A 27 2.161 -9.846 -1.954 1.00 0.00 N ATOM 343 CA TRP A 27 2.329 -8.398 -1.908 1.00 0.00 C ATOM 344 C TRP A 27 2.334 -7.896 -0.468 1.00 0.00 C ATOM 345 O TRP A 27 1.771 -8.533 0.424 1.00 0.00 O ATOM 346 CB TRP A 27 1.215 -7.708 -2.697 1.00 0.00 C ATOM 347 CG TRP A 27 1.455 -7.697 -4.177 1.00 0.00 C ATOM 348 CD1 TRP A 27 1.079 -8.655 -5.075 1.00 0.00 C ATOM 349 CD2 TRP A 27 2.126 -6.680 -4.928 1.00 0.00 C ATOM 350 NE1 TRP A 27 1.477 -8.294 -6.340 1.00 0.00 N ATOM 351 CE2 TRP A 27 2.120 -7.086 -6.277 1.00 0.00 C ATOM 352 CE3 TRP A 27 2.730 -5.465 -4.594 1.00 0.00 C ATOM 353 CZ2 TRP A 27 2.695 -6.320 -7.288 1.00 0.00 C ATOM 354 CZ3 TRP A 27 3.300 -4.706 -5.598 1.00 0.00 C ATOM 355 CH2 TRP A 27 3.279 -5.135 -6.932 1.00 0.00 C ATOM 0 H TRP A 27 1.419 -10.204 -1.353 1.00 0.00 H new ATOM 0 HA TRP A 27 3.290 -8.155 -2.362 1.00 0.00 H new ATOM 0 HB2 TRP A 27 0.270 -8.211 -2.493 1.00 0.00 H new ATOM 0 HB3 TRP A 27 1.112 -6.682 -2.345 1.00 0.00 H new ATOM 0 HD1 TRP A 27 0.548 -9.562 -4.828 1.00 0.00 H new ATOM 0 HE1 TRP A 27 1.319 -8.838 -7.189 1.00 0.00 H new ATOM 0 HE3 TRP A 27 2.751 -5.125 -3.569 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 2.680 -6.650 -8.316 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 3.770 -3.766 -5.350 1.00 0.00 H new ATOM 0 HH2 TRP A 27 3.733 -4.518 -7.694 1.00 0.00 H new ATOM 366 N HIS A 28 2.971 -6.751 -0.247 1.00 0.00 N ATOM 367 CA HIS A 28 3.048 -6.164 1.086 1.00 0.00 C ATOM 368 C HIS A 28 2.027 -5.041 1.245 1.00 0.00 C ATOM 369 O HIS A 28 1.280 -4.733 0.317 1.00 0.00 O ATOM 370 CB HIS A 28 4.456 -5.629 1.351 1.00 0.00 C ATOM 371 CG HIS A 28 5.481 -6.706 1.533 1.00 0.00 C ATOM 372 ND1 HIS A 28 6.759 -6.459 1.986 1.00 0.00 N ATOM 373 CD2 HIS A 28 5.409 -8.041 1.321 1.00 0.00 C ATOM 374 CE1 HIS A 28 7.431 -7.595 2.043 1.00 0.00 C ATOM 375 NE2 HIS A 28 6.634 -8.571 1.645 1.00 0.00 N ATOM 0 H HIS A 28 3.441 -6.211 -0.973 1.00 0.00 H new ATOM 0 HA HIS A 28 2.821 -6.944 1.813 1.00 0.00 H new ATOM 0 HB2 HIS A 28 4.756 -4.990 0.520 1.00 0.00 H new ATOM 0 HB3 HIS A 28 4.436 -5.003 2.243 1.00 0.00 H new ATOM 0 HD1 HIS A 28 7.128 -5.542 2.238 1.00 0.00 H new ATOM 0 HD2 HIS A 28 4.549 -8.587 0.964 1.00 0.00 H new ATOM 0 HE1 HIS A 28 8.457 -7.707 2.361 1.00 0.00 H new ATOM 383 N ALA A 29 2.000 -4.435 2.427 1.00 0.00 N ATOM 384 CA ALA A 29 1.071 -3.346 2.707 1.00 0.00 C ATOM 385 C ALA A 29 1.601 -2.022 2.168 1.00 0.00 C ATOM 386 O ALA A 29 0.829 -1.114 1.859 1.00 0.00 O ATOM 387 CB ALA A 29 0.812 -3.245 4.203 1.00 0.00 C ATOM 0 H ALA A 29 2.611 -4.679 3.207 1.00 0.00 H new ATOM 0 HA ALA A 29 0.130 -3.563 2.201 1.00 0.00 H new ATOM 0 HB1 ALA A 29 0.117 -2.428 4.398 1.00 0.00 H new ATOM 0 HB2 ALA A 29 0.382 -4.180 4.562 1.00 0.00 H new ATOM 0 HB3 ALA A 29 1.751 -3.054 4.723 1.00 0.00 H new ATOM 393 N ASP A 30 2.920 -1.918 2.059 1.00 0.00 N ATOM 394 CA ASP A 30 3.553 -0.703 1.557 1.00 0.00 C ATOM 395 C ASP A 30 4.167 -0.940 0.181 1.00 0.00 C ATOM 396 O ASP A 30 5.036 -0.187 -0.260 1.00 0.00 O ATOM 397 CB ASP A 30 4.627 -0.222 2.534 1.00 0.00 C ATOM 398 CG ASP A 30 5.248 1.094 2.108 1.00 0.00 C ATOM 399 OD1 ASP A 30 4.582 1.855 1.375 1.00 0.00 O ATOM 400 OD2 ASP A 30 6.401 1.363 2.506 1.00 0.00 O ATOM 0 H ASP A 30 3.573 -2.660 2.311 1.00 0.00 H new ATOM 0 HA ASP A 30 2.787 0.067 1.465 1.00 0.00 H new ATOM 0 HB2 ASP A 30 4.188 -0.110 3.525 1.00 0.00 H new ATOM 0 HB3 ASP A 30 5.407 -0.979 2.614 1.00 0.00 H new ATOM 405 N CYS A 31 3.712 -1.990 -0.492 1.00 0.00 N ATOM 406 CA CYS A 31 4.217 -2.328 -1.818 1.00 0.00 C ATOM 407 C CYS A 31 3.104 -2.255 -2.859 1.00 0.00 C ATOM 408 O CYS A 31 3.361 -2.049 -4.045 1.00 0.00 O ATOM 409 CB CYS A 31 4.832 -3.729 -1.810 1.00 0.00 C ATOM 410 SG CYS A 31 6.470 -3.817 -1.016 1.00 0.00 S ATOM 0 H CYS A 31 2.993 -2.623 -0.141 1.00 0.00 H new ATOM 0 HA CYS A 31 4.986 -1.602 -2.083 1.00 0.00 H new ATOM 0 HB2 CYS A 31 4.153 -4.409 -1.295 1.00 0.00 H new ATOM 0 HB3 CYS A 31 4.919 -4.082 -2.838 1.00 0.00 H new ATOM 415 N PHE A 32 1.866 -2.426 -2.406 1.00 0.00 N ATOM 416 CA PHE A 32 0.713 -2.380 -3.298 1.00 0.00 C ATOM 417 C PHE A 32 0.268 -0.941 -3.539 1.00 0.00 C ATOM 418 O PHE A 32 -0.877 -0.687 -3.913 1.00 0.00 O ATOM 419 CB PHE A 32 -0.444 -3.192 -2.712 1.00 0.00 C ATOM 420 CG PHE A 32 -1.596 -3.366 -3.661 1.00 0.00 C ATOM 421 CD1 PHE A 32 -1.415 -3.993 -4.883 1.00 0.00 C ATOM 422 CD2 PHE A 32 -2.859 -2.901 -3.331 1.00 0.00 C ATOM 423 CE1 PHE A 32 -2.472 -4.156 -5.758 1.00 0.00 C ATOM 424 CE2 PHE A 32 -3.920 -3.061 -4.202 1.00 0.00 C ATOM 425 CZ PHE A 32 -3.726 -3.688 -5.417 1.00 0.00 C ATOM 0 H PHE A 32 1.636 -2.598 -1.427 1.00 0.00 H new ATOM 0 HA PHE A 32 1.007 -2.815 -4.253 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -0.075 -4.174 -2.417 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -0.800 -2.700 -1.807 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -0.436 -4.359 -5.155 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -3.016 -2.408 -2.383 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -2.318 -4.648 -6.707 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -4.900 -2.696 -3.933 1.00 0.00 H new ATOM 0 HZ PHE A 32 -4.554 -3.812 -6.100 1.00 0.00 H new ATOM 435 N VAL A 33 1.183 -0.001 -3.321 1.00 0.00 N ATOM 436 CA VAL A 33 0.886 1.414 -3.515 1.00 0.00 C ATOM 437 C VAL A 33 1.000 1.803 -4.984 1.00 0.00 C ATOM 438 O VAL A 33 1.603 1.085 -5.783 1.00 0.00 O ATOM 439 CB VAL A 33 1.830 2.304 -2.684 1.00 0.00 C ATOM 440 CG1 VAL A 33 1.645 2.038 -1.198 1.00 0.00 C ATOM 441 CG2 VAL A 33 3.276 2.077 -3.099 1.00 0.00 C ATOM 0 H VAL A 33 2.135 -0.194 -3.010 1.00 0.00 H new ATOM 0 HA VAL A 33 -0.139 1.572 -3.180 1.00 0.00 H new ATOM 0 HB VAL A 33 1.580 3.348 -2.875 1.00 0.00 H new ATOM 0 HG11 VAL A 33 2.320 2.676 -0.627 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.615 2.255 -0.915 1.00 0.00 H new ATOM 0 HG13 VAL A 33 1.867 0.992 -0.985 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.930 2.713 -2.503 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.541 1.032 -2.938 1.00 0.00 H new ATOM 0 HG23 VAL A 33 3.395 2.323 -4.154 1.00 0.00 H new ATOM 451 N CYS A 34 0.418 2.945 -5.335 1.00 0.00 N ATOM 452 CA CYS A 34 0.453 3.431 -6.709 1.00 0.00 C ATOM 453 C CYS A 34 1.881 3.765 -7.131 1.00 0.00 C ATOM 454 O CYS A 34 2.770 3.911 -6.292 1.00 0.00 O ATOM 455 CB CYS A 34 -0.437 4.667 -6.857 1.00 0.00 C ATOM 456 SG CYS A 34 0.238 6.168 -6.076 1.00 0.00 S ATOM 0 H CYS A 34 -0.084 3.551 -4.686 1.00 0.00 H new ATOM 0 HA CYS A 34 0.077 2.640 -7.358 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.596 4.862 -7.918 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.414 4.452 -6.423 1.00 0.00 H new ATOM 461 N VAL A 35 2.093 3.886 -8.438 1.00 0.00 N ATOM 462 CA VAL A 35 3.412 4.205 -8.972 1.00 0.00 C ATOM 463 C VAL A 35 3.578 5.708 -9.164 1.00 0.00 C ATOM 464 O VAL A 35 4.299 6.156 -10.057 1.00 0.00 O ATOM 465 CB VAL A 35 3.658 3.496 -10.317 1.00 0.00 C ATOM 466 CG1 VAL A 35 3.526 1.989 -10.158 1.00 0.00 C ATOM 467 CG2 VAL A 35 2.698 4.015 -11.376 1.00 0.00 C ATOM 0 H VAL A 35 1.368 3.768 -9.146 1.00 0.00 H new ATOM 0 HA VAL A 35 4.143 3.852 -8.244 1.00 0.00 H new ATOM 0 HB VAL A 35 4.675 3.715 -10.643 1.00 0.00 H new ATOM 0 HG11 VAL A 35 3.703 1.505 -11.118 1.00 0.00 H new ATOM 0 HG12 VAL A 35 4.258 1.634 -9.432 1.00 0.00 H new ATOM 0 HG13 VAL A 35 2.522 1.746 -9.809 1.00 0.00 H new ATOM 0 HG21 VAL A 35 2.886 3.503 -12.320 1.00 0.00 H new ATOM 0 HG22 VAL A 35 1.672 3.828 -11.060 1.00 0.00 H new ATOM 0 HG23 VAL A 35 2.847 5.087 -11.508 1.00 0.00 H new ATOM 477 N THR A 36 2.907 6.485 -8.320 1.00 0.00 N ATOM 478 CA THR A 36 2.979 7.939 -8.397 1.00 0.00 C ATOM 479 C THR A 36 3.316 8.545 -7.039 1.00 0.00 C ATOM 480 O THR A 36 4.451 8.954 -6.795 1.00 0.00 O ATOM 481 CB THR A 36 1.655 8.542 -8.902 1.00 0.00 C ATOM 482 OG1 THR A 36 1.321 7.990 -10.180 1.00 0.00 O ATOM 483 CG2 THR A 36 1.755 10.056 -9.008 1.00 0.00 C ATOM 0 H THR A 36 2.307 6.132 -7.575 1.00 0.00 H new ATOM 0 HA THR A 36 3.771 8.179 -9.106 1.00 0.00 H new ATOM 0 HB THR A 36 0.872 8.295 -8.185 1.00 0.00 H new ATOM 0 HG1 THR A 36 0.570 8.488 -10.565 1.00 0.00 H new ATOM 0 HG21 THR A 36 0.808 10.459 -9.367 1.00 0.00 H new ATOM 0 HG22 THR A 36 1.980 10.475 -8.027 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.549 10.320 -9.706 1.00 0.00 H new ATOM 491 N CYS A 37 2.323 8.600 -6.158 1.00 0.00 N ATOM 492 CA CYS A 37 2.513 9.156 -4.824 1.00 0.00 C ATOM 493 C CYS A 37 2.737 8.047 -3.800 1.00 0.00 C ATOM 494 O CYS A 37 2.865 8.309 -2.604 1.00 0.00 O ATOM 495 CB CYS A 37 1.300 9.998 -4.423 1.00 0.00 C ATOM 496 SG CYS A 37 -0.186 9.022 -4.028 1.00 0.00 S ATOM 0 H CYS A 37 1.377 8.266 -6.344 1.00 0.00 H new ATOM 0 HA CYS A 37 3.398 9.792 -4.844 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.563 10.605 -3.557 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.064 10.686 -5.235 1.00 0.00 H new ATOM 501 N SER A 38 2.785 6.808 -4.278 1.00 0.00 N ATOM 502 CA SER A 38 2.991 5.659 -3.404 1.00 0.00 C ATOM 503 C SER A 38 1.934 5.616 -2.306 1.00 0.00 C ATOM 504 O SER A 38 2.256 5.565 -1.118 1.00 0.00 O ATOM 505 CB SER A 38 4.388 5.708 -2.782 1.00 0.00 C ATOM 506 OG SER A 38 4.444 6.657 -1.730 1.00 0.00 O ATOM 0 H SER A 38 2.684 6.574 -5.266 1.00 0.00 H new ATOM 0 HA SER A 38 2.901 4.755 -4.006 1.00 0.00 H new ATOM 0 HB2 SER A 38 4.655 4.722 -2.401 1.00 0.00 H new ATOM 0 HB3 SER A 38 5.121 5.964 -3.547 1.00 0.00 H new ATOM 0 HG SER A 38 3.612 7.174 -1.711 1.00 0.00 H new ATOM 512 N LYS A 39 0.668 5.636 -2.710 1.00 0.00 N ATOM 513 CA LYS A 39 -0.439 5.598 -1.762 1.00 0.00 C ATOM 514 C LYS A 39 -0.969 4.177 -1.601 1.00 0.00 C ATOM 515 O LYS A 39 -1.294 3.509 -2.584 1.00 0.00 O ATOM 516 CB LYS A 39 -1.566 6.524 -2.226 1.00 0.00 C ATOM 517 CG LYS A 39 -2.850 6.367 -1.429 1.00 0.00 C ATOM 518 CD LYS A 39 -3.689 7.632 -1.468 1.00 0.00 C ATOM 519 CE LYS A 39 -4.896 7.529 -0.547 1.00 0.00 C ATOM 520 NZ LYS A 39 -6.040 6.842 -1.207 1.00 0.00 N ATOM 0 H LYS A 39 0.383 5.678 -3.689 1.00 0.00 H new ATOM 0 HA LYS A 39 -0.069 5.941 -0.796 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -1.228 7.558 -2.154 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -1.775 6.329 -3.278 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -3.428 5.534 -1.829 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -2.609 6.121 -0.395 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -3.077 8.485 -1.174 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -4.024 7.817 -2.489 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -4.618 6.986 0.356 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -5.202 8.528 -0.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -6.842 6.792 -0.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -6.322 7.374 -2.055 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -5.756 5.880 -1.480 1.00 0.00 H new ATOM 534 N LYS A 40 -1.056 3.720 -0.357 1.00 0.00 N ATOM 535 CA LYS A 40 -1.549 2.379 -0.066 1.00 0.00 C ATOM 536 C LYS A 40 -2.859 2.110 -0.799 1.00 0.00 C ATOM 537 O LYS A 40 -3.888 2.717 -0.497 1.00 0.00 O ATOM 538 CB LYS A 40 -1.750 2.203 1.441 1.00 0.00 C ATOM 539 CG LYS A 40 -2.283 3.446 2.133 1.00 0.00 C ATOM 540 CD LYS A 40 -2.816 3.126 3.520 1.00 0.00 C ATOM 541 CE LYS A 40 -3.230 4.388 4.262 1.00 0.00 C ATOM 542 NZ LYS A 40 -4.151 4.089 5.392 1.00 0.00 N ATOM 0 H LYS A 40 -0.791 4.259 0.467 1.00 0.00 H new ATOM 0 HA LYS A 40 -0.805 1.662 -0.413 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -2.441 1.377 1.613 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -0.800 1.924 1.896 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -1.490 4.190 2.210 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -3.077 3.887 1.530 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -3.671 2.455 3.437 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -2.052 2.600 4.092 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -2.342 4.894 4.641 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -3.716 5.074 3.569 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -4.410 4.974 5.872 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -5.010 3.629 5.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -3.678 3.455 6.067 1.00 0.00 H new ATOM 556 N LEU A 41 -2.816 1.197 -1.763 1.00 0.00 N ATOM 557 CA LEU A 41 -4.001 0.846 -2.538 1.00 0.00 C ATOM 558 C LEU A 41 -4.822 -0.224 -1.825 1.00 0.00 C ATOM 559 O LEU A 41 -6.025 -0.350 -2.050 1.00 0.00 O ATOM 560 CB LEU A 41 -3.597 0.353 -3.929 1.00 0.00 C ATOM 561 CG LEU A 41 -2.690 1.285 -4.734 1.00 0.00 C ATOM 562 CD1 LEU A 41 -2.049 0.536 -5.892 1.00 0.00 C ATOM 563 CD2 LEU A 41 -3.475 2.486 -5.242 1.00 0.00 C ATOM 0 H LEU A 41 -1.973 0.686 -2.027 1.00 0.00 H new ATOM 0 HA LEU A 41 -4.616 1.740 -2.640 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -3.093 -0.607 -3.820 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.504 0.173 -4.506 1.00 0.00 H new ATOM 0 HG LEU A 41 -1.898 1.646 -4.078 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -1.407 1.215 -6.454 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -1.453 -0.290 -5.505 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -2.827 0.146 -6.548 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -2.814 3.138 -5.812 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -4.289 2.145 -5.882 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -3.886 3.037 -4.396 1.00 0.00 H new ATOM 575 N ALA A 42 -4.162 -0.991 -0.963 1.00 0.00 N ATOM 576 CA ALA A 42 -4.831 -2.047 -0.214 1.00 0.00 C ATOM 577 C ALA A 42 -6.100 -1.528 0.454 1.00 0.00 C ATOM 578 O ALA A 42 -6.053 -0.600 1.260 1.00 0.00 O ATOM 579 CB ALA A 42 -3.889 -2.636 0.825 1.00 0.00 C ATOM 0 H ALA A 42 -3.165 -0.901 -0.766 1.00 0.00 H new ATOM 0 HA ALA A 42 -5.116 -2.831 -0.916 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -4.402 -3.423 1.377 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.013 -3.053 0.327 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -3.575 -1.854 1.516 1.00 0.00 H new ATOM 585 N GLY A 43 -7.234 -2.132 0.112 1.00 0.00 N ATOM 586 CA GLY A 43 -8.499 -1.716 0.687 1.00 0.00 C ATOM 587 C GLY A 43 -8.834 -0.272 0.370 1.00 0.00 C ATOM 588 O GLY A 43 -9.406 0.435 1.198 1.00 0.00 O ATOM 0 H GLY A 43 -7.299 -2.902 -0.553 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -9.294 -2.361 0.312 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -8.464 -1.849 1.768 1.00 0.00 H new ATOM 592 N GLN A 44 -8.474 0.166 -0.832 1.00 0.00 N ATOM 593 CA GLN A 44 -8.738 1.537 -1.255 1.00 0.00 C ATOM 594 C GLN A 44 -9.330 1.568 -2.660 1.00 0.00 C ATOM 595 O GLN A 44 -9.502 0.528 -3.295 1.00 0.00 O ATOM 596 CB GLN A 44 -7.451 2.362 -1.213 1.00 0.00 C ATOM 597 CG GLN A 44 -7.106 2.882 0.173 1.00 0.00 C ATOM 598 CD GLN A 44 -8.118 3.889 0.686 1.00 0.00 C ATOM 599 OE1 GLN A 44 -8.910 4.436 -0.081 1.00 0.00 O ATOM 600 NE2 GLN A 44 -8.096 4.138 1.991 1.00 0.00 N ATOM 0 H GLN A 44 -7.999 -0.407 -1.530 1.00 0.00 H new ATOM 0 HA GLN A 44 -9.462 1.971 -0.565 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -6.626 1.751 -1.578 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -7.548 3.207 -1.895 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -7.048 2.044 0.868 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -6.119 3.344 0.149 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -7.422 3.661 2.590 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -8.753 4.806 2.394 1.00 0.00 H new ATOM 609 N ARG A 45 -9.641 2.768 -3.139 1.00 0.00 N ATOM 610 CA ARG A 45 -10.216 2.935 -4.469 1.00 0.00 C ATOM 611 C ARG A 45 -9.156 3.393 -5.466 1.00 0.00 C ATOM 612 O ARG A 45 -8.587 4.476 -5.330 1.00 0.00 O ATOM 613 CB ARG A 45 -11.363 3.945 -4.428 1.00 0.00 C ATOM 614 CG ARG A 45 -12.560 3.475 -3.618 1.00 0.00 C ATOM 615 CD ARG A 45 -13.566 2.737 -4.488 1.00 0.00 C ATOM 616 NE ARG A 45 -13.229 1.324 -4.636 1.00 0.00 N ATOM 617 CZ ARG A 45 -14.121 0.381 -4.919 1.00 0.00 C ATOM 618 NH1 ARG A 45 -15.397 0.700 -5.085 1.00 0.00 N ATOM 619 NH2 ARG A 45 -13.736 -0.883 -5.039 1.00 0.00 N ATOM 0 H ARG A 45 -9.505 3.639 -2.626 1.00 0.00 H new ATOM 0 HA ARG A 45 -10.603 1.969 -4.794 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -10.996 4.882 -4.008 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -11.686 4.157 -5.447 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -12.223 2.820 -2.815 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -13.043 4.332 -3.149 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -14.560 2.829 -4.050 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -13.607 3.205 -5.472 1.00 0.00 H new ATOM 0 HE ARG A 45 -12.255 1.046 -4.515 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -15.696 1.671 -4.996 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -16.080 -0.026 -5.302 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -12.755 -1.131 -4.914 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -14.421 -1.606 -5.256 1.00 0.00 H new ATOM 633 N PHE A 46 -8.895 2.560 -6.469 1.00 0.00 N ATOM 634 CA PHE A 46 -7.902 2.879 -7.488 1.00 0.00 C ATOM 635 C PHE A 46 -8.293 2.277 -8.835 1.00 0.00 C ATOM 636 O PHE A 46 -9.336 1.634 -8.962 1.00 0.00 O ATOM 637 CB PHE A 46 -6.524 2.363 -7.067 1.00 0.00 C ATOM 638 CG PHE A 46 -6.510 0.900 -6.729 1.00 0.00 C ATOM 639 CD1 PHE A 46 -7.093 0.440 -5.559 1.00 0.00 C ATOM 640 CD2 PHE A 46 -5.912 -0.016 -7.580 1.00 0.00 C ATOM 641 CE1 PHE A 46 -7.082 -0.906 -5.244 1.00 0.00 C ATOM 642 CE2 PHE A 46 -5.898 -1.363 -7.270 1.00 0.00 C ATOM 643 CZ PHE A 46 -6.482 -1.808 -6.101 1.00 0.00 C ATOM 0 H PHE A 46 -9.357 1.660 -6.597 1.00 0.00 H new ATOM 0 HA PHE A 46 -7.860 3.963 -7.592 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -5.814 2.548 -7.873 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -6.181 2.931 -6.202 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -7.562 1.142 -4.885 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -5.452 0.326 -8.495 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -7.542 -1.252 -4.330 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -5.430 -2.067 -7.942 1.00 0.00 H new ATOM 0 HZ PHE A 46 -6.470 -2.860 -5.857 1.00 0.00 H new ATOM 653 N THR A 47 -7.449 2.491 -9.840 1.00 0.00 N ATOM 654 CA THR A 47 -7.706 1.972 -11.177 1.00 0.00 C ATOM 655 C THR A 47 -6.462 1.309 -11.758 1.00 0.00 C ATOM 656 O THR A 47 -5.385 1.903 -11.782 1.00 0.00 O ATOM 657 CB THR A 47 -8.173 3.087 -12.132 1.00 0.00 C ATOM 658 OG1 THR A 47 -9.346 3.721 -11.609 1.00 0.00 O ATOM 659 CG2 THR A 47 -8.466 2.527 -13.516 1.00 0.00 C ATOM 0 H THR A 47 -6.582 3.020 -9.753 1.00 0.00 H new ATOM 0 HA THR A 47 -8.499 1.230 -11.081 1.00 0.00 H new ATOM 0 HB THR A 47 -7.372 3.821 -12.217 1.00 0.00 H new ATOM 0 HG1 THR A 47 -9.547 4.522 -12.136 1.00 0.00 H new ATOM 0 HG21 THR A 47 -8.794 3.333 -14.173 1.00 0.00 H new ATOM 0 HG22 THR A 47 -7.563 2.072 -13.923 1.00 0.00 H new ATOM 0 HG23 THR A 47 -9.251 1.774 -13.445 1.00 0.00 H new ATOM 667 N ALA A 48 -6.619 0.075 -12.225 1.00 0.00 N ATOM 668 CA ALA A 48 -5.509 -0.668 -12.809 1.00 0.00 C ATOM 669 C ALA A 48 -5.416 -0.426 -14.312 1.00 0.00 C ATOM 670 O ALA A 48 -6.283 -0.852 -15.074 1.00 0.00 O ATOM 671 CB ALA A 48 -5.659 -2.154 -12.520 1.00 0.00 C ATOM 0 H ALA A 48 -7.504 -0.432 -12.210 1.00 0.00 H new ATOM 0 HA ALA A 48 -4.586 -0.311 -12.353 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -4.823 -2.697 -12.962 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -5.668 -2.316 -11.442 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -6.594 -2.515 -12.949 1.00 0.00 H new ATOM 677 N VAL A 49 -4.359 0.262 -14.731 1.00 0.00 N ATOM 678 CA VAL A 49 -4.152 0.561 -16.143 1.00 0.00 C ATOM 679 C VAL A 49 -3.068 -0.329 -16.740 1.00 0.00 C ATOM 680 O VAL A 49 -2.059 -0.611 -16.096 1.00 0.00 O ATOM 681 CB VAL A 49 -3.764 2.036 -16.354 1.00 0.00 C ATOM 682 CG1 VAL A 49 -3.635 2.348 -17.837 1.00 0.00 C ATOM 683 CG2 VAL A 49 -4.782 2.954 -15.694 1.00 0.00 C ATOM 0 H VAL A 49 -3.633 0.623 -14.113 1.00 0.00 H new ATOM 0 HA VAL A 49 -5.097 0.366 -16.649 1.00 0.00 H new ATOM 0 HB VAL A 49 -2.795 2.209 -15.886 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -3.360 3.395 -17.966 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -2.865 1.714 -18.277 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -4.587 2.159 -18.333 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -4.492 3.993 -15.853 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -5.765 2.781 -16.131 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -4.819 2.747 -14.624 1.00 0.00 H new ATOM 693 N GLU A 50 -3.285 -0.768 -17.976 1.00 0.00 N ATOM 694 CA GLU A 50 -2.325 -1.627 -18.660 1.00 0.00 C ATOM 695 C GLU A 50 -0.893 -1.208 -18.338 1.00 0.00 C ATOM 696 O GLU A 50 -0.018 -2.051 -18.142 1.00 0.00 O ATOM 697 CB GLU A 50 -2.553 -1.581 -20.173 1.00 0.00 C ATOM 698 CG GLU A 50 -3.962 -1.969 -20.588 1.00 0.00 C ATOM 699 CD GLU A 50 -4.096 -3.450 -20.884 1.00 0.00 C ATOM 700 OE1 GLU A 50 -3.472 -3.920 -21.859 1.00 0.00 O ATOM 701 OE2 GLU A 50 -4.824 -4.140 -20.141 1.00 0.00 O ATOM 0 H GLU A 50 -4.116 -0.543 -18.523 1.00 0.00 H new ATOM 0 HA GLU A 50 -2.475 -2.648 -18.308 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -2.341 -0.574 -20.533 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -1.843 -2.250 -20.659 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -4.658 -1.696 -19.795 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -4.246 -1.398 -21.472 1.00 0.00 H new ATOM 708 N ASP A 51 -0.664 0.099 -18.285 1.00 0.00 N ATOM 709 CA ASP A 51 0.661 0.632 -17.986 1.00 0.00 C ATOM 710 C ASP A 51 1.028 0.386 -16.526 1.00 0.00 C ATOM 711 O ASP A 51 1.944 -0.379 -16.227 1.00 0.00 O ATOM 712 CB ASP A 51 0.713 2.129 -18.293 1.00 0.00 C ATOM 713 CG ASP A 51 0.433 2.431 -19.752 1.00 0.00 C ATOM 714 OD1 ASP A 51 0.791 1.597 -20.609 1.00 0.00 O ATOM 715 OD2 ASP A 51 -0.143 3.502 -20.036 1.00 0.00 O ATOM 0 H ASP A 51 -1.378 0.810 -18.445 1.00 0.00 H new ATOM 0 HA ASP A 51 1.385 0.115 -18.616 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -0.015 2.650 -17.671 1.00 0.00 H new ATOM 0 HB3 ASP A 51 1.696 2.518 -18.027 1.00 0.00 H new ATOM 720 N GLN A 52 0.307 1.041 -15.621 1.00 0.00 N ATOM 721 CA GLN A 52 0.559 0.895 -14.193 1.00 0.00 C ATOM 722 C GLN A 52 -0.699 1.194 -13.384 1.00 0.00 C ATOM 723 O GLN A 52 -1.751 1.500 -13.946 1.00 0.00 O ATOM 724 CB GLN A 52 1.694 1.823 -13.756 1.00 0.00 C ATOM 725 CG GLN A 52 2.986 1.609 -14.526 1.00 0.00 C ATOM 726 CD GLN A 52 4.184 2.240 -13.844 1.00 0.00 C ATOM 727 OE1 GLN A 52 4.520 1.897 -12.710 1.00 0.00 O ATOM 728 NE2 GLN A 52 4.836 3.170 -14.533 1.00 0.00 N ATOM 0 H GLN A 52 -0.456 1.678 -15.852 1.00 0.00 H new ATOM 0 HA GLN A 52 0.852 -0.138 -14.006 1.00 0.00 H new ATOM 0 HB2 GLN A 52 1.374 2.858 -13.880 1.00 0.00 H new ATOM 0 HB3 GLN A 52 1.885 1.674 -12.693 1.00 0.00 H new ATOM 0 HG2 GLN A 52 3.161 0.540 -14.644 1.00 0.00 H new ATOM 0 HG3 GLN A 52 2.881 2.027 -15.527 1.00 0.00 H new ATOM 0 HE21 GLN A 52 4.523 3.424 -15.470 1.00 0.00 H new ATOM 0 HE22 GLN A 52 5.650 3.630 -14.125 1.00 0.00 H new ATOM 737 N TYR A 53 -0.583 1.104 -12.064 1.00 0.00 N ATOM 738 CA TYR A 53 -1.712 1.363 -11.178 1.00 0.00 C ATOM 739 C TYR A 53 -1.686 2.800 -10.668 1.00 0.00 C ATOM 740 O TYR A 53 -0.619 3.387 -10.486 1.00 0.00 O ATOM 741 CB TYR A 53 -1.695 0.390 -9.998 1.00 0.00 C ATOM 742 CG TYR A 53 -1.320 -1.023 -10.384 1.00 0.00 C ATOM 743 CD1 TYR A 53 -2.150 -1.786 -11.196 1.00 0.00 C ATOM 744 CD2 TYR A 53 -0.136 -1.596 -9.936 1.00 0.00 C ATOM 745 CE1 TYR A 53 -1.812 -3.078 -11.550 1.00 0.00 C ATOM 746 CE2 TYR A 53 0.211 -2.886 -10.286 1.00 0.00 C ATOM 747 CZ TYR A 53 -0.630 -3.623 -11.093 1.00 0.00 C ATOM 748 OH TYR A 53 -0.289 -4.909 -11.444 1.00 0.00 O ATOM 0 H TYR A 53 0.281 0.854 -11.584 1.00 0.00 H new ATOM 0 HA TYR A 53 -2.629 1.216 -11.748 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -0.991 0.752 -9.249 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -2.680 0.381 -9.531 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -3.075 -1.362 -11.557 1.00 0.00 H new ATOM 0 HD2 TYR A 53 0.525 -1.022 -9.303 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -2.469 -3.658 -12.181 1.00 0.00 H new ATOM 0 HE2 TYR A 53 1.136 -3.315 -9.930 1.00 0.00 H new ATOM 0 HH TYR A 53 0.574 -5.140 -11.041 1.00 0.00 H new ATOM 758 N TYR A 54 -2.868 3.361 -10.437 1.00 0.00 N ATOM 759 CA TYR A 54 -2.982 4.730 -9.949 1.00 0.00 C ATOM 760 C TYR A 54 -4.099 4.848 -8.916 1.00 0.00 C ATOM 761 O TYR A 54 -5.236 4.447 -9.165 1.00 0.00 O ATOM 762 CB TYR A 54 -3.244 5.688 -11.112 1.00 0.00 C ATOM 763 CG TYR A 54 -2.113 5.748 -12.113 1.00 0.00 C ATOM 764 CD1 TYR A 54 -2.073 4.880 -13.198 1.00 0.00 C ATOM 765 CD2 TYR A 54 -1.084 6.672 -11.975 1.00 0.00 C ATOM 766 CE1 TYR A 54 -1.041 4.931 -14.115 1.00 0.00 C ATOM 767 CE2 TYR A 54 -0.049 6.730 -12.888 1.00 0.00 C ATOM 768 CZ TYR A 54 -0.032 5.858 -13.956 1.00 0.00 C ATOM 769 OH TYR A 54 0.998 5.912 -14.867 1.00 0.00 O ATOM 0 H TYR A 54 -3.761 2.889 -10.580 1.00 0.00 H new ATOM 0 HA TYR A 54 -2.040 4.999 -9.471 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -4.156 5.383 -11.625 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -3.421 6.688 -10.715 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -2.862 4.154 -13.326 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -1.094 7.356 -11.140 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -1.024 4.249 -14.952 1.00 0.00 H new ATOM 0 HE2 TYR A 54 0.743 7.454 -12.766 1.00 0.00 H new ATOM 0 HH TYR A 54 1.625 6.620 -14.611 1.00 0.00 H new ATOM 779 N CYS A 55 -3.766 5.403 -7.755 1.00 0.00 N ATOM 780 CA CYS A 55 -4.738 5.576 -6.683 1.00 0.00 C ATOM 781 C CYS A 55 -5.770 6.639 -7.050 1.00 0.00 C ATOM 782 O CYS A 55 -5.460 7.607 -7.745 1.00 0.00 O ATOM 783 CB CYS A 55 -4.031 5.964 -5.383 1.00 0.00 C ATOM 784 SG CYS A 55 -3.408 7.676 -5.357 1.00 0.00 S ATOM 0 H CYS A 55 -2.829 5.741 -7.533 1.00 0.00 H new ATOM 0 HA CYS A 55 -5.255 4.627 -6.539 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -4.722 5.828 -4.551 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -3.196 5.283 -5.219 1.00 0.00 H new ATOM 789 N VAL A 56 -6.999 6.451 -6.580 1.00 0.00 N ATOM 790 CA VAL A 56 -8.076 7.393 -6.857 1.00 0.00 C ATOM 791 C VAL A 56 -7.542 8.815 -6.991 1.00 0.00 C ATOM 792 O VAL A 56 -7.841 9.512 -7.960 1.00 0.00 O ATOM 793 CB VAL A 56 -9.148 7.361 -5.751 1.00 0.00 C ATOM 794 CG1 VAL A 56 -8.515 7.582 -4.386 1.00 0.00 C ATOM 795 CG2 VAL A 56 -10.225 8.400 -6.024 1.00 0.00 C ATOM 0 H VAL A 56 -7.273 5.654 -6.005 1.00 0.00 H new ATOM 0 HA VAL A 56 -8.529 7.088 -7.800 1.00 0.00 H new ATOM 0 HB VAL A 56 -9.616 6.377 -5.751 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -9.288 7.556 -3.618 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -7.784 6.797 -4.192 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -8.018 8.552 -4.368 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -10.974 8.364 -5.233 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -9.775 9.392 -6.052 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -10.699 8.189 -6.983 1.00 0.00 H new ATOM 805 N ASP A 57 -6.751 9.238 -6.011 1.00 0.00 N ATOM 806 CA ASP A 57 -6.173 10.577 -6.020 1.00 0.00 C ATOM 807 C ASP A 57 -5.471 10.857 -7.345 1.00 0.00 C ATOM 808 O ASP A 57 -5.906 11.707 -8.122 1.00 0.00 O ATOM 809 CB ASP A 57 -5.186 10.737 -4.862 1.00 0.00 C ATOM 810 CG ASP A 57 -5.861 11.205 -3.588 1.00 0.00 C ATOM 811 OD1 ASP A 57 -5.955 12.434 -3.383 1.00 0.00 O ATOM 812 OD2 ASP A 57 -6.295 10.344 -2.796 1.00 0.00 O ATOM 0 H ASP A 57 -6.495 8.674 -5.201 1.00 0.00 H new ATOM 0 HA ASP A 57 -6.983 11.297 -5.899 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -4.689 9.785 -4.678 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -4.412 11.451 -5.144 1.00 0.00 H new ATOM 817 N CYS A 58 -4.382 10.138 -7.596 1.00 0.00 N ATOM 818 CA CYS A 58 -3.618 10.309 -8.826 1.00 0.00 C ATOM 819 C CYS A 58 -4.496 10.067 -10.050 1.00 0.00 C ATOM 820 O CYS A 58 -4.576 10.907 -10.946 1.00 0.00 O ATOM 821 CB CYS A 58 -2.422 9.355 -8.845 1.00 0.00 C ATOM 822 SG CYS A 58 -1.238 9.620 -7.487 1.00 0.00 S ATOM 0 H CYS A 58 -4.009 9.431 -6.963 1.00 0.00 H new ATOM 0 HA CYS A 58 -3.255 11.336 -8.859 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -2.788 8.329 -8.798 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -1.899 9.464 -9.795 1.00 0.00 H new ATOM 827 N TYR A 59 -5.153 8.912 -10.081 1.00 0.00 N ATOM 828 CA TYR A 59 -6.023 8.558 -11.195 1.00 0.00 C ATOM 829 C TYR A 59 -6.870 9.751 -11.626 1.00 0.00 C ATOM 830 O TYR A 59 -7.110 9.961 -12.815 1.00 0.00 O ATOM 831 CB TYR A 59 -6.930 7.388 -10.809 1.00 0.00 C ATOM 832 CG TYR A 59 -7.847 6.938 -11.924 1.00 0.00 C ATOM 833 CD1 TYR A 59 -7.401 6.063 -12.907 1.00 0.00 C ATOM 834 CD2 TYR A 59 -9.159 7.390 -11.996 1.00 0.00 C ATOM 835 CE1 TYR A 59 -8.235 5.650 -13.928 1.00 0.00 C ATOM 836 CE2 TYR A 59 -10.000 6.982 -13.013 1.00 0.00 C ATOM 837 CZ TYR A 59 -9.533 6.112 -13.977 1.00 0.00 C ATOM 838 OH TYR A 59 -10.368 5.704 -14.992 1.00 0.00 O ATOM 0 H TYR A 59 -5.099 8.206 -9.347 1.00 0.00 H new ATOM 0 HA TYR A 59 -5.394 8.261 -12.034 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -6.311 6.547 -10.498 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -7.533 7.676 -9.948 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -6.385 5.699 -12.872 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -9.527 8.072 -11.244 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -7.872 4.969 -14.684 1.00 0.00 H new ATOM 0 HE2 TYR A 59 -11.017 7.342 -13.053 1.00 0.00 H new ATOM 0 HH TYR A 59 -11.248 6.120 -14.879 1.00 0.00 H new ATOM 848 N LYS A 60 -7.321 10.532 -10.650 1.00 0.00 N ATOM 849 CA LYS A 60 -8.140 11.706 -10.925 1.00 0.00 C ATOM 850 C LYS A 60 -7.334 12.771 -11.661 1.00 0.00 C ATOM 851 O LYS A 60 -7.864 13.489 -12.508 1.00 0.00 O ATOM 852 CB LYS A 60 -8.695 12.283 -9.621 1.00 0.00 C ATOM 853 CG LYS A 60 -9.624 13.467 -9.826 1.00 0.00 C ATOM 854 CD LYS A 60 -9.869 14.216 -8.527 1.00 0.00 C ATOM 855 CE LYS A 60 -10.364 15.631 -8.783 1.00 0.00 C ATOM 856 NZ LYS A 60 -9.350 16.451 -9.501 1.00 0.00 N ATOM 0 H LYS A 60 -7.133 10.372 -9.660 1.00 0.00 H new ATOM 0 HA LYS A 60 -8.970 11.398 -11.561 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -9.232 11.499 -9.086 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -7.864 12.590 -8.987 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -9.193 14.145 -10.562 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -10.574 13.119 -10.231 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -10.602 13.676 -7.927 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -8.947 14.252 -7.947 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -11.282 15.594 -9.369 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -10.610 16.107 -7.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -9.169 17.325 -8.967 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -8.466 15.910 -9.590 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -9.706 16.692 -10.448 1.00 0.00 H new ATOM 870 N ASN A 61 -6.049 12.866 -11.334 1.00 0.00 N ATOM 871 CA ASN A 61 -5.170 13.843 -11.966 1.00 0.00 C ATOM 872 C ASN A 61 -5.049 13.579 -13.463 1.00 0.00 C ATOM 873 O ASN A 61 -5.016 14.509 -14.268 1.00 0.00 O ATOM 874 CB ASN A 61 -3.785 13.808 -11.317 1.00 0.00 C ATOM 875 CG ASN A 61 -2.804 12.952 -12.095 1.00 0.00 C ATOM 876 OD1 ASN A 61 -2.567 13.181 -13.281 1.00 0.00 O ATOM 877 ND2 ASN A 61 -2.228 11.958 -11.428 1.00 0.00 N ATOM 0 H ASN A 61 -5.594 12.279 -10.635 1.00 0.00 H new ATOM 0 HA ASN A 61 -5.606 14.832 -11.824 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -3.396 14.824 -11.241 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -3.872 13.423 -10.301 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -1.559 11.348 -11.899 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -2.454 11.805 -10.445 1.00 0.00 H new ATOM 884 N PHE A 62 -4.985 12.303 -13.830 1.00 0.00 N ATOM 885 CA PHE A 62 -4.868 11.915 -15.230 1.00 0.00 C ATOM 886 C PHE A 62 -6.169 12.185 -15.980 1.00 0.00 C ATOM 887 O PHE A 62 -6.194 12.943 -16.950 1.00 0.00 O ATOM 888 CB PHE A 62 -4.500 10.434 -15.342 1.00 0.00 C ATOM 889 CG PHE A 62 -4.228 9.988 -16.751 1.00 0.00 C ATOM 890 CD1 PHE A 62 -2.959 10.101 -17.295 1.00 0.00 C ATOM 891 CD2 PHE A 62 -5.243 9.457 -17.531 1.00 0.00 C ATOM 892 CE1 PHE A 62 -2.706 9.692 -18.591 1.00 0.00 C ATOM 893 CE2 PHE A 62 -4.996 9.046 -18.827 1.00 0.00 C ATOM 894 CZ PHE A 62 -3.726 9.164 -19.358 1.00 0.00 C ATOM 0 H PHE A 62 -5.012 11.520 -13.177 1.00 0.00 H new ATOM 0 HA PHE A 62 -4.077 12.514 -15.682 1.00 0.00 H new ATOM 0 HB2 PHE A 62 -3.618 10.240 -14.731 1.00 0.00 H new ATOM 0 HB3 PHE A 62 -5.311 9.834 -14.930 1.00 0.00 H new ATOM 0 HD1 PHE A 62 -2.158 10.513 -16.700 1.00 0.00 H new ATOM 0 HD2 PHE A 62 -6.238 9.363 -17.121 1.00 0.00 H new ATOM 0 HE1 PHE A 62 -1.712 9.785 -19.003 1.00 0.00 H new ATOM 0 HE2 PHE A 62 -5.795 8.633 -19.424 1.00 0.00 H new ATOM 0 HZ PHE A 62 -3.531 8.844 -20.371 1.00 0.00 H new ATOM 904 N VAL A 63 -7.249 11.558 -15.524 1.00 0.00 N ATOM 905 CA VAL A 63 -8.554 11.731 -16.151 1.00 0.00 C ATOM 906 C VAL A 63 -8.965 13.199 -16.169 1.00 0.00 C ATOM 907 O VAL A 63 -9.560 13.675 -17.136 1.00 0.00 O ATOM 908 CB VAL A 63 -9.639 10.915 -15.422 1.00 0.00 C ATOM 909 CG1 VAL A 63 -9.727 11.329 -13.961 1.00 0.00 C ATOM 910 CG2 VAL A 63 -10.983 11.079 -16.113 1.00 0.00 C ATOM 0 H VAL A 63 -7.246 10.926 -14.723 1.00 0.00 H new ATOM 0 HA VAL A 63 -8.464 11.369 -17.175 1.00 0.00 H new ATOM 0 HB VAL A 63 -9.363 9.861 -15.460 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -10.498 10.742 -13.462 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -8.767 11.154 -13.475 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -9.979 12.388 -13.897 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -11.737 10.496 -15.585 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -11.269 12.131 -16.108 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -10.908 10.728 -17.142 1.00 0.00 H new ATOM 920 N SER A 64 -8.644 13.911 -15.094 1.00 0.00 N ATOM 921 CA SER A 64 -8.983 15.325 -14.985 1.00 0.00 C ATOM 922 C SER A 64 -8.889 16.013 -16.344 1.00 0.00 C ATOM 923 O SER A 64 -9.750 16.811 -16.710 1.00 0.00 O ATOM 924 CB SER A 64 -8.055 16.018 -13.985 1.00 0.00 C ATOM 925 OG SER A 64 -8.171 17.428 -14.075 1.00 0.00 O ATOM 0 H SER A 64 -8.150 13.532 -14.286 1.00 0.00 H new ATOM 0 HA SER A 64 -10.011 15.400 -14.629 1.00 0.00 H new ATOM 0 HB2 SER A 64 -8.298 15.694 -12.973 1.00 0.00 H new ATOM 0 HB3 SER A 64 -7.023 15.722 -14.175 1.00 0.00 H new ATOM 0 HG SER A 64 -7.569 17.848 -13.425 1.00 0.00 H new ATOM 931 N GLY A 65 -7.834 15.695 -17.089 1.00 0.00 N ATOM 932 CA GLY A 65 -7.645 16.291 -18.399 1.00 0.00 C ATOM 933 C GLY A 65 -6.200 16.663 -18.664 1.00 0.00 C ATOM 934 O GLY A 65 -5.391 16.790 -17.745 1.00 0.00 O ATOM 0 H GLY A 65 -7.108 15.036 -16.809 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -7.983 15.593 -19.165 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -8.267 17.182 -18.483 1.00 0.00 H new ATOM 938 N PRO A 66 -5.857 16.842 -19.948 1.00 0.00 N ATOM 939 CA PRO A 66 -4.498 17.203 -20.361 1.00 0.00 C ATOM 940 C PRO A 66 -4.130 18.629 -19.962 1.00 0.00 C ATOM 941 O PRO A 66 -4.962 19.534 -20.020 1.00 0.00 O ATOM 942 CB PRO A 66 -4.543 17.070 -21.886 1.00 0.00 C ATOM 943 CG PRO A 66 -5.975 17.271 -22.241 1.00 0.00 C ATOM 944 CD PRO A 66 -6.769 16.707 -21.096 1.00 0.00 C ATOM 0 HA PRO A 66 -3.747 16.572 -19.886 1.00 0.00 H new ATOM 0 HB2 PRO A 66 -3.908 17.814 -22.367 1.00 0.00 H new ATOM 0 HB3 PRO A 66 -4.189 16.091 -22.209 1.00 0.00 H new ATOM 0 HG2 PRO A 66 -6.196 18.328 -22.386 1.00 0.00 H new ATOM 0 HG3 PRO A 66 -6.221 16.763 -23.174 1.00 0.00 H new ATOM 0 HD2 PRO A 66 -7.696 17.259 -20.940 1.00 0.00 H new ATOM 0 HD3 PRO A 66 -7.043 15.667 -21.271 1.00 0.00 H new ATOM 952 N SER A 67 -2.878 18.821 -19.557 1.00 0.00 N ATOM 953 CA SER A 67 -2.401 20.136 -19.145 1.00 0.00 C ATOM 954 C SER A 67 -1.243 20.594 -20.026 1.00 0.00 C ATOM 955 O SER A 67 -0.077 20.480 -19.646 1.00 0.00 O ATOM 956 CB SER A 67 -1.963 20.106 -17.680 1.00 0.00 C ATOM 957 OG SER A 67 -3.075 19.937 -16.818 1.00 0.00 O ATOM 0 H SER A 67 -2.176 18.083 -19.506 1.00 0.00 H new ATOM 0 HA SER A 67 -3.221 20.845 -19.257 1.00 0.00 H new ATOM 0 HB2 SER A 67 -1.253 19.293 -17.526 1.00 0.00 H new ATOM 0 HB3 SER A 67 -1.445 21.033 -17.433 1.00 0.00 H new ATOM 0 HG SER A 67 -2.768 19.919 -15.888 1.00 0.00 H new ATOM 963 N SER A 68 -1.573 21.112 -21.205 1.00 0.00 N ATOM 964 CA SER A 68 -0.560 21.585 -22.142 1.00 0.00 C ATOM 965 C SER A 68 -0.892 22.989 -22.637 1.00 0.00 C ATOM 966 O SER A 68 -1.426 23.164 -23.732 1.00 0.00 O ATOM 967 CB SER A 68 -0.448 20.626 -23.329 1.00 0.00 C ATOM 968 OG SER A 68 0.461 21.120 -24.299 1.00 0.00 O ATOM 0 H SER A 68 -2.533 21.215 -21.534 1.00 0.00 H new ATOM 0 HA SER A 68 0.396 21.620 -21.620 1.00 0.00 H new ATOM 0 HB2 SER A 68 -0.117 19.648 -22.980 1.00 0.00 H new ATOM 0 HB3 SER A 68 -1.429 20.487 -23.783 1.00 0.00 H new ATOM 0 HG SER A 68 0.516 20.489 -25.047 1.00 0.00 H new ATOM 974 N GLY A 69 -0.571 23.989 -21.822 1.00 0.00 N ATOM 975 CA GLY A 69 -0.842 25.365 -22.193 1.00 0.00 C ATOM 976 C GLY A 69 0.033 25.840 -23.336 1.00 0.00 C ATOM 977 O GLY A 69 1.020 26.531 -23.088 1.00 0.00 O ATOM 0 H GLY A 69 -0.128 23.870 -20.911 1.00 0.00 H new ATOM 0 HA2 GLY A 69 -1.890 25.462 -22.477 1.00 0.00 H new ATOM 0 HA3 GLY A 69 -0.685 26.009 -21.328 1.00 0.00 H new TER 981 GLY A 69 HETATM 982 ZN ZN A 201 7.107 -5.903 -0.244 1.00 0.00 ZN HETATM 983 ZN ZN A 401 -1.179 7.969 -5.864 1.00 0.00 ZN