USER MOD reduce.3.24.130724 H: found=0, std=0, add=432, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 432 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 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 173:sc= -0.309 USER MOD Single : A 11 ASN : amide:sc= -3.53 K(o=-3.5,f=-12!) USER MOD Single : A 18 THR OG1 : rot 180:sc= -1.26 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN :FLIP amide:sc= 0.549 F(o=0,f=0.55) USER MOD Single : A 35 GLN : amide:sc= -0.0283 X(o=-0.028,f=-0.2) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot -82:sc= -0.996 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 ASN : amide:sc= -0.165 K(o=-0.17,f=-1) USER MOD Single : A 58 THR OG1 : rot 142:sc= -1.13! USER MOD Single : A 60 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD Single : A 67 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -5.45! C(o=-5.5!,f=-14!) USER MOD ----------------------------------------------------------------- ATOM 47 N CYS A 4 10.370 0.411 0.757 1.00 0.00 N ATOM 48 CA CYS A 4 9.487 1.494 0.245 1.00 0.00 C ATOM 49 C CYS A 4 8.422 0.887 -0.676 1.00 0.00 C ATOM 50 O CYS A 4 8.658 -0.094 -1.352 1.00 0.00 O ATOM 51 CB CYS A 4 10.309 2.524 -0.539 1.00 0.00 C ATOM 52 SG CYS A 4 11.619 3.216 0.509 1.00 0.00 S ATOM 0 HA CYS A 4 9.009 1.991 1.089 1.00 0.00 H new ATOM 0 HB2 CYS A 4 10.748 2.055 -1.419 1.00 0.00 H new ATOM 0 HB3 CYS A 4 9.659 3.323 -0.895 1.00 0.00 H new ATOM 57 N ASP A 5 7.251 1.465 -0.706 1.00 0.00 N ATOM 58 CA ASP A 5 6.171 0.931 -1.578 1.00 0.00 C ATOM 59 C ASP A 5 5.813 1.979 -2.635 1.00 0.00 C ATOM 60 O ASP A 5 5.194 1.676 -3.636 1.00 0.00 O ATOM 61 CB ASP A 5 4.939 0.619 -0.724 1.00 0.00 C ATOM 62 CG ASP A 5 3.985 -0.281 -1.510 1.00 0.00 C ATOM 63 OD1 ASP A 5 3.376 0.208 -2.448 1.00 0.00 O ATOM 64 OD2 ASP A 5 3.878 -1.446 -1.161 1.00 0.00 O ATOM 0 H ASP A 5 6.997 2.288 -0.160 1.00 0.00 H new ATOM 0 HA ASP A 5 6.510 0.019 -2.070 1.00 0.00 H new ATOM 0 HB2 ASP A 5 5.240 0.127 0.201 1.00 0.00 H new ATOM 0 HB3 ASP A 5 4.435 1.544 -0.444 1.00 0.00 H new ATOM 69 N CYS A 6 6.203 3.209 -2.426 1.00 0.00 N ATOM 70 CA CYS A 6 5.884 4.265 -3.430 1.00 0.00 C ATOM 71 C CYS A 6 7.162 5.024 -3.798 1.00 0.00 C ATOM 72 O CYS A 6 8.186 4.885 -3.160 1.00 0.00 O ATOM 73 CB CYS A 6 4.846 5.237 -2.850 1.00 0.00 C ATOM 74 SG CYS A 6 5.631 6.372 -1.674 1.00 0.00 S ATOM 0 H CYS A 6 6.725 3.526 -1.609 1.00 0.00 H new ATOM 0 HA CYS A 6 5.472 3.800 -4.326 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.379 5.804 -3.656 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.053 4.678 -2.352 1.00 0.00 H new ATOM 79 N SER A 7 7.105 5.831 -4.821 1.00 0.00 N ATOM 80 CA SER A 7 8.311 6.603 -5.229 1.00 0.00 C ATOM 81 C SER A 7 8.035 8.099 -5.063 1.00 0.00 C ATOM 82 O SER A 7 8.915 8.923 -5.215 1.00 0.00 O ATOM 83 CB SER A 7 8.637 6.301 -6.692 1.00 0.00 C ATOM 84 OG SER A 7 7.561 6.735 -7.512 1.00 0.00 O ATOM 0 H SER A 7 6.275 5.989 -5.392 1.00 0.00 H new ATOM 0 HA SER A 7 9.157 6.318 -4.604 1.00 0.00 H new ATOM 0 HB2 SER A 7 9.558 6.806 -6.983 1.00 0.00 H new ATOM 0 HB3 SER A 7 8.804 5.232 -6.826 1.00 0.00 H new ATOM 0 HG SER A 7 7.768 6.544 -8.451 1.00 0.00 H new ATOM 90 N SER A 8 6.818 8.459 -4.752 1.00 0.00 N ATOM 91 CA SER A 8 6.488 9.901 -4.577 1.00 0.00 C ATOM 92 C SER A 8 6.129 10.166 -3.108 1.00 0.00 C ATOM 93 O SER A 8 5.415 9.393 -2.501 1.00 0.00 O ATOM 94 CB SER A 8 5.297 10.261 -5.466 1.00 0.00 C ATOM 95 OG SER A 8 4.590 9.075 -5.807 1.00 0.00 O ATOM 0 H SER A 8 6.039 7.816 -4.612 1.00 0.00 H new ATOM 0 HA SER A 8 7.348 10.510 -4.857 1.00 0.00 H new ATOM 0 HB2 SER A 8 4.637 10.955 -4.946 1.00 0.00 H new ATOM 0 HB3 SER A 8 5.642 10.765 -6.369 1.00 0.00 H new ATOM 0 HG SER A 8 3.765 9.311 -6.280 1.00 0.00 H new ATOM 101 N PRO A 9 6.638 11.253 -2.579 1.00 0.00 N ATOM 102 CA PRO A 9 6.389 11.644 -1.179 1.00 0.00 C ATOM 103 C PRO A 9 5.011 12.297 -1.039 1.00 0.00 C ATOM 104 O PRO A 9 4.387 12.234 0.002 1.00 0.00 O ATOM 105 CB PRO A 9 7.498 12.659 -0.890 1.00 0.00 C ATOM 106 CG PRO A 9 7.949 13.214 -2.263 1.00 0.00 C ATOM 107 CD PRO A 9 7.507 12.187 -3.321 1.00 0.00 C ATOM 0 HA PRO A 9 6.396 10.798 -0.492 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.133 13.461 -0.248 1.00 0.00 H new ATOM 0 HB3 PRO A 9 8.331 12.187 -0.369 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.496 14.187 -2.455 1.00 0.00 H new ATOM 0 HG3 PRO A 9 9.030 13.355 -2.288 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.970 12.665 -4.140 1.00 0.00 H new ATOM 0 HD3 PRO A 9 8.363 11.673 -3.758 1.00 0.00 H new ATOM 115 N GLU A 10 4.534 12.929 -2.077 1.00 0.00 N ATOM 116 CA GLU A 10 3.201 13.592 -1.999 1.00 0.00 C ATOM 117 C GLU A 10 2.094 12.560 -2.230 1.00 0.00 C ATOM 118 O GLU A 10 0.936 12.810 -1.958 1.00 0.00 O ATOM 119 CB GLU A 10 3.113 14.683 -3.069 1.00 0.00 C ATOM 120 CG GLU A 10 1.805 15.459 -2.904 1.00 0.00 C ATOM 121 CD GLU A 10 1.793 16.158 -1.543 1.00 0.00 C ATOM 122 OE1 GLU A 10 2.854 16.281 -0.954 1.00 0.00 O ATOM 123 OE2 GLU A 10 0.724 16.559 -1.114 1.00 0.00 O ATOM 0 H GLU A 10 5.010 13.015 -2.975 1.00 0.00 H new ATOM 0 HA GLU A 10 3.077 14.036 -1.012 1.00 0.00 H new ATOM 0 HB2 GLU A 10 3.963 15.360 -2.983 1.00 0.00 H new ATOM 0 HB3 GLU A 10 3.160 14.237 -4.062 1.00 0.00 H new ATOM 0 HG2 GLU A 10 1.703 16.194 -3.703 1.00 0.00 H new ATOM 0 HG3 GLU A 10 0.955 14.781 -2.984 1.00 0.00 H new ATOM 130 N ASN A 11 2.435 11.404 -2.731 1.00 0.00 N ATOM 131 CA ASN A 11 1.394 10.368 -2.978 1.00 0.00 C ATOM 132 C ASN A 11 0.723 9.985 -1.651 1.00 0.00 C ATOM 133 O ASN A 11 1.394 9.606 -0.712 1.00 0.00 O ATOM 134 CB ASN A 11 2.046 9.126 -3.589 1.00 0.00 C ATOM 135 CG ASN A 11 0.959 8.153 -4.044 1.00 0.00 C ATOM 136 OD1 ASN A 11 -0.038 7.980 -3.371 1.00 0.00 O ATOM 137 ND2 ASN A 11 1.107 7.505 -5.166 1.00 0.00 N ATOM 0 H ASN A 11 3.387 11.133 -2.979 1.00 0.00 H new ATOM 0 HA ASN A 11 0.646 10.765 -3.664 1.00 0.00 H new ATOM 0 HB2 ASN A 11 2.673 9.410 -4.435 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.696 8.646 -2.857 1.00 0.00 H new ATOM 0 HD21 ASN A 11 0.386 6.854 -5.478 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.943 7.649 -5.732 1.00 0.00 H new ATOM 144 N PRO A 12 -0.584 10.096 -1.609 1.00 0.00 N ATOM 145 CA PRO A 12 -1.371 9.765 -0.406 1.00 0.00 C ATOM 146 C PRO A 12 -1.596 8.250 -0.302 1.00 0.00 C ATOM 147 O PRO A 12 -2.678 7.797 0.018 1.00 0.00 O ATOM 148 CB PRO A 12 -2.698 10.490 -0.639 1.00 0.00 C ATOM 149 CG PRO A 12 -2.819 10.701 -2.167 1.00 0.00 C ATOM 150 CD PRO A 12 -1.399 10.568 -2.747 1.00 0.00 C ATOM 0 HA PRO A 12 -0.877 10.062 0.519 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.534 9.901 -0.261 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.717 11.444 -0.113 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.488 9.962 -2.608 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.238 11.682 -2.390 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.372 9.861 -3.576 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -1.034 11.521 -3.129 1.00 0.00 H new ATOM 158 N CYS A 13 -0.588 7.464 -0.567 1.00 0.00 N ATOM 159 CA CYS A 13 -0.753 5.985 -0.481 1.00 0.00 C ATOM 160 C CYS A 13 0.538 5.354 0.037 1.00 0.00 C ATOM 161 O CYS A 13 0.841 4.219 -0.252 1.00 0.00 O ATOM 162 CB CYS A 13 -1.087 5.421 -1.866 1.00 0.00 C ATOM 163 SG CYS A 13 -2.805 5.804 -2.282 1.00 0.00 S ATOM 0 H CYS A 13 0.342 7.782 -0.839 1.00 0.00 H new ATOM 0 HA CYS A 13 -1.567 5.752 0.206 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.418 5.847 -2.614 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.932 4.342 -1.877 1.00 0.00 H new ATOM 168 N CYS A 14 1.300 6.071 0.816 1.00 0.00 N ATOM 169 CA CYS A 14 2.554 5.475 1.349 1.00 0.00 C ATOM 170 C CYS A 14 3.156 6.374 2.430 1.00 0.00 C ATOM 171 O CYS A 14 3.547 7.498 2.182 1.00 0.00 O ATOM 172 CB CYS A 14 3.559 5.269 0.213 1.00 0.00 C ATOM 173 SG CYS A 14 4.142 6.866 -0.403 1.00 0.00 S ATOM 0 H CYS A 14 1.111 7.031 1.103 1.00 0.00 H new ATOM 0 HA CYS A 14 2.320 4.508 1.795 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.403 4.678 0.567 1.00 0.00 H new ATOM 0 HB3 CYS A 14 3.094 4.707 -0.597 1.00 0.00 H new ATOM 178 N ASP A 15 3.235 5.875 3.632 1.00 0.00 N ATOM 179 CA ASP A 15 3.813 6.675 4.743 1.00 0.00 C ATOM 180 C ASP A 15 5.142 7.285 4.295 1.00 0.00 C ATOM 181 O ASP A 15 6.085 6.584 3.984 1.00 0.00 O ATOM 182 CB ASP A 15 4.053 5.762 5.938 1.00 0.00 C ATOM 183 CG ASP A 15 4.081 6.592 7.222 1.00 0.00 C ATOM 184 OD1 ASP A 15 5.131 7.131 7.534 1.00 0.00 O ATOM 185 OD2 ASP A 15 3.052 6.676 7.873 1.00 0.00 O ATOM 0 H ASP A 15 2.921 4.940 3.892 1.00 0.00 H new ATOM 0 HA ASP A 15 3.124 7.473 5.019 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.267 5.009 5.997 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.996 5.229 5.817 1.00 0.00 H new ATOM 190 N ALA A 16 5.224 8.587 4.257 1.00 0.00 N ATOM 191 CA ALA A 16 6.490 9.241 3.828 1.00 0.00 C ATOM 192 C ALA A 16 7.588 8.948 4.852 1.00 0.00 C ATOM 193 O ALA A 16 8.759 8.919 4.531 1.00 0.00 O ATOM 194 CB ALA A 16 6.275 10.752 3.726 1.00 0.00 C ATOM 0 H ALA A 16 4.468 9.225 4.505 1.00 0.00 H new ATOM 0 HA ALA A 16 6.789 8.851 2.855 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.202 11.231 3.412 1.00 0.00 H new ATOM 0 HB2 ALA A 16 5.493 10.960 2.995 1.00 0.00 H new ATOM 0 HB3 ALA A 16 5.976 11.143 4.698 1.00 0.00 H new ATOM 200 N ALA A 17 7.219 8.732 6.086 1.00 0.00 N ATOM 201 CA ALA A 17 8.241 8.442 7.131 1.00 0.00 C ATOM 202 C ALA A 17 8.973 7.142 6.786 1.00 0.00 C ATOM 203 O ALA A 17 10.186 7.085 6.777 1.00 0.00 O ATOM 204 CB ALA A 17 7.555 8.299 8.491 1.00 0.00 C ATOM 0 H ALA A 17 6.254 8.744 6.415 1.00 0.00 H new ATOM 0 HA ALA A 17 8.959 9.261 7.172 1.00 0.00 H new ATOM 0 HB1 ALA A 17 8.303 8.087 9.255 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.038 9.226 8.737 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.835 7.482 8.451 1.00 0.00 H new ATOM 210 N THR A 18 8.244 6.097 6.500 1.00 0.00 N ATOM 211 CA THR A 18 8.901 4.803 6.156 1.00 0.00 C ATOM 212 C THR A 18 8.801 4.565 4.648 1.00 0.00 C ATOM 213 O THR A 18 8.880 3.446 4.184 1.00 0.00 O ATOM 214 CB THR A 18 8.202 3.665 6.903 1.00 0.00 C ATOM 215 OG1 THR A 18 7.026 3.290 6.199 1.00 0.00 O ATOM 216 CG2 THR A 18 7.832 4.128 8.312 1.00 0.00 C ATOM 0 H THR A 18 7.224 6.083 6.490 1.00 0.00 H new ATOM 0 HA THR A 18 9.951 4.837 6.447 1.00 0.00 H new ATOM 0 HB THR A 18 8.873 2.808 6.971 1.00 0.00 H new ATOM 0 HG1 THR A 18 6.578 2.560 6.675 1.00 0.00 H new ATOM 0 HG21 THR A 18 7.334 3.316 8.843 1.00 0.00 H new ATOM 0 HG22 THR A 18 8.736 4.413 8.850 1.00 0.00 H new ATOM 0 HG23 THR A 18 7.162 4.985 8.249 1.00 0.00 H new ATOM 224 N CYS A 19 8.625 5.617 3.887 1.00 0.00 N ATOM 225 CA CYS A 19 8.516 5.486 2.400 1.00 0.00 C ATOM 226 C CYS A 19 7.744 4.223 2.018 1.00 0.00 C ATOM 227 O CYS A 19 7.931 3.697 0.946 1.00 0.00 O ATOM 228 CB CYS A 19 9.917 5.408 1.777 1.00 0.00 C ATOM 229 SG CYS A 19 10.682 3.819 2.198 1.00 0.00 S ATOM 0 H CYS A 19 8.551 6.572 4.237 1.00 0.00 H new ATOM 0 HA CYS A 19 7.984 6.361 2.026 1.00 0.00 H new ATOM 0 HB2 CYS A 19 9.851 5.516 0.694 1.00 0.00 H new ATOM 0 HB3 CYS A 19 10.535 6.229 2.142 1.00 0.00 H new ATOM 234 N LYS A 20 6.882 3.730 2.867 1.00 0.00 N ATOM 235 CA LYS A 20 6.126 2.494 2.511 1.00 0.00 C ATOM 236 C LYS A 20 4.652 2.832 2.306 1.00 0.00 C ATOM 237 O LYS A 20 4.226 3.944 2.533 1.00 0.00 O ATOM 238 CB LYS A 20 6.257 1.467 3.637 1.00 0.00 C ATOM 239 CG LYS A 20 7.500 0.604 3.405 1.00 0.00 C ATOM 240 CD LYS A 20 7.351 -0.714 4.166 1.00 0.00 C ATOM 241 CE LYS A 20 8.716 -1.394 4.282 1.00 0.00 C ATOM 242 NZ LYS A 20 8.525 -2.846 4.553 1.00 0.00 N ATOM 0 H LYS A 20 6.670 4.125 3.783 1.00 0.00 H new ATOM 0 HA LYS A 20 6.535 2.079 1.590 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.329 1.975 4.599 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.367 0.838 3.674 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.628 0.410 2.340 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.392 1.133 3.742 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.940 -0.529 5.158 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.650 -1.368 3.648 1.00 0.00 H new ATOM 0 HE2 LYS A 20 9.282 -1.256 3.361 1.00 0.00 H new ATOM 0 HE3 LYS A 20 9.295 -0.936 5.084 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 9.453 -3.309 4.632 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.001 -2.967 5.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.988 -3.277 3.773 1.00 0.00 H new ATOM 256 N LEU A 21 3.869 1.877 1.882 1.00 0.00 N ATOM 257 CA LEU A 21 2.420 2.145 1.666 1.00 0.00 C ATOM 258 C LEU A 21 1.780 2.588 2.966 1.00 0.00 C ATOM 259 O LEU A 21 2.320 2.408 4.039 1.00 0.00 O ATOM 260 CB LEU A 21 1.703 0.872 1.237 1.00 0.00 C ATOM 261 CG LEU A 21 1.420 0.899 -0.269 1.00 0.00 C ATOM 262 CD1 LEU A 21 1.106 -0.511 -0.751 1.00 0.00 C ATOM 263 CD2 LEU A 21 0.211 1.792 -0.549 1.00 0.00 C ATOM 0 H LEU A 21 4.170 0.924 1.676 1.00 0.00 H new ATOM 0 HA LEU A 21 2.335 2.915 0.899 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.313 0.003 1.483 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.768 0.771 1.787 1.00 0.00 H new ATOM 0 HG LEU A 21 2.296 1.286 -0.790 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.905 -0.493 -1.822 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.958 -1.161 -0.553 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.230 -0.889 -0.223 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.012 1.809 -1.621 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.660 1.400 -0.024 1.00 0.00 H new ATOM 0 HD23 LEU A 21 0.418 2.804 -0.202 1.00 0.00 H new ATOM 275 N ARG A 22 0.603 3.124 2.878 1.00 0.00 N ATOM 276 CA ARG A 22 -0.109 3.532 4.106 1.00 0.00 C ATOM 277 C ARG A 22 -1.011 2.363 4.523 1.00 0.00 C ATOM 278 O ARG A 22 -1.756 1.855 3.713 1.00 0.00 O ATOM 279 CB ARG A 22 -0.962 4.770 3.821 1.00 0.00 C ATOM 280 CG ARG A 22 -0.606 5.874 4.819 1.00 0.00 C ATOM 281 CD ARG A 22 0.710 6.536 4.403 1.00 0.00 C ATOM 282 NE ARG A 22 0.596 8.013 4.563 1.00 0.00 N ATOM 283 CZ ARG A 22 0.070 8.734 3.611 1.00 0.00 C ATOM 284 NH1 ARG A 22 0.697 8.870 2.475 1.00 0.00 N ATOM 285 NH2 ARG A 22 -1.082 9.319 3.795 1.00 0.00 N ATOM 0 H ARG A 22 0.103 3.297 2.006 1.00 0.00 H new ATOM 0 HA ARG A 22 0.597 3.776 4.900 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.790 5.117 2.802 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.020 4.522 3.899 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.403 6.617 4.855 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -0.514 5.456 5.822 1.00 0.00 H new ATOM 0 HD2 ARG A 22 1.529 6.156 5.013 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.942 6.289 3.367 1.00 0.00 H new ATOM 0 HE ARG A 22 0.929 8.461 5.417 1.00 0.00 H new ATOM 0 HH11 ARG A 22 1.598 8.413 2.332 1.00 0.00 H new ATOM 0 HH12 ARG A 22 0.287 9.433 1.730 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -1.572 9.213 4.683 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -1.493 9.882 3.050 1.00 0.00 H new ATOM 299 N PRO A 23 -0.919 1.974 5.769 1.00 0.00 N ATOM 300 CA PRO A 23 -1.724 0.864 6.320 1.00 0.00 C ATOM 301 C PRO A 23 -3.214 1.208 6.287 1.00 0.00 C ATOM 302 O PRO A 23 -3.803 1.620 7.266 1.00 0.00 O ATOM 303 CB PRO A 23 -1.189 0.705 7.749 1.00 0.00 C ATOM 304 CG PRO A 23 -0.499 2.042 8.094 1.00 0.00 C ATOM 305 CD PRO A 23 -0.028 2.614 6.744 1.00 0.00 C ATOM 0 HA PRO A 23 -1.638 -0.061 5.750 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -1.998 0.492 8.447 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -0.486 -0.125 7.813 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -1.189 2.724 8.591 1.00 0.00 H new ATOM 0 HG3 PRO A 23 0.341 1.888 8.771 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -0.117 3.700 6.716 1.00 0.00 H new ATOM 0 HD3 PRO A 23 1.017 2.374 6.550 1.00 0.00 H new ATOM 313 N GLY A 24 -3.813 1.033 5.144 1.00 0.00 N ATOM 314 CA GLY A 24 -5.259 1.326 4.964 1.00 0.00 C ATOM 315 C GLY A 24 -5.594 1.044 3.501 1.00 0.00 C ATOM 316 O GLY A 24 -6.625 0.491 3.171 1.00 0.00 O ATOM 0 H GLY A 24 -3.346 0.689 4.305 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -5.863 0.704 5.625 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -5.476 2.364 5.216 1.00 0.00 H new ATOM 320 N ALA A 25 -4.698 1.419 2.624 1.00 0.00 N ATOM 321 CA ALA A 25 -4.895 1.189 1.174 1.00 0.00 C ATOM 322 C ALA A 25 -4.272 -0.154 0.790 1.00 0.00 C ATOM 323 O ALA A 25 -4.055 -1.009 1.624 1.00 0.00 O ATOM 324 CB ALA A 25 -4.198 2.308 0.402 1.00 0.00 C ATOM 0 H ALA A 25 -3.822 1.884 2.864 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.959 1.179 0.937 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -4.335 2.152 -0.668 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -4.628 3.269 0.686 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -3.133 2.303 0.636 1.00 0.00 H new ATOM 330 N GLN A 26 -3.975 -0.344 -0.466 1.00 0.00 N ATOM 331 CA GLN A 26 -3.358 -1.631 -0.895 1.00 0.00 C ATOM 332 C GLN A 26 -2.503 -1.409 -2.147 1.00 0.00 C ATOM 333 O GLN A 26 -2.213 -2.332 -2.883 1.00 0.00 O ATOM 334 CB GLN A 26 -4.457 -2.650 -1.191 1.00 0.00 C ATOM 335 CG GLN A 26 -4.340 -3.820 -0.213 1.00 0.00 C ATOM 336 CD GLN A 26 -5.672 -4.020 0.510 1.00 0.00 C ATOM 337 OE1 GLN A 26 -6.425 -5.038 0.196 1.00 0.00 O flip ATOM 338 NE2 GLN A 26 -6.032 -3.241 1.371 1.00 0.00 N flip ATOM 0 H GLN A 26 -4.132 0.334 -1.212 1.00 0.00 H new ATOM 0 HA GLN A 26 -2.721 -2.009 -0.095 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.437 -2.182 -1.100 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -4.369 -3.009 -2.217 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -4.066 -4.729 -0.749 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -3.548 -3.625 0.510 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -5.444 -2.445 1.617 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -6.922 -3.383 1.848 1.00 0.00 H new ATOM 347 N CYS A 27 -2.086 -0.196 -2.385 1.00 0.00 N ATOM 348 CA CYS A 27 -1.239 0.087 -3.578 1.00 0.00 C ATOM 349 C CYS A 27 -0.883 1.574 -3.593 1.00 0.00 C ATOM 350 O CYS A 27 -1.742 2.429 -3.513 1.00 0.00 O ATOM 351 CB CYS A 27 -1.990 -0.293 -4.861 1.00 0.00 C ATOM 352 SG CYS A 27 -3.280 0.927 -5.216 1.00 0.00 S ATOM 0 H CYS A 27 -2.296 0.614 -1.802 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.325 -0.505 -3.528 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.292 -0.349 -5.696 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.435 -1.282 -4.751 1.00 0.00 H new ATOM 357 N GLY A 28 0.379 1.891 -3.679 1.00 0.00 N ATOM 358 CA GLY A 28 0.785 3.322 -3.679 1.00 0.00 C ATOM 359 C GLY A 28 1.128 3.771 -5.093 1.00 0.00 C ATOM 360 O GLY A 28 1.236 4.950 -5.363 1.00 0.00 O ATOM 0 H GLY A 28 1.145 1.221 -3.749 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -0.022 3.937 -3.280 1.00 0.00 H new ATOM 0 HA3 GLY A 28 1.646 3.463 -3.026 1.00 0.00 H new ATOM 364 N GLU A 29 1.304 2.854 -5.999 1.00 0.00 N ATOM 365 CA GLU A 29 1.647 3.263 -7.384 1.00 0.00 C ATOM 366 C GLU A 29 1.790 2.026 -8.274 1.00 0.00 C ATOM 367 O GLU A 29 2.543 1.119 -7.982 1.00 0.00 O ATOM 368 CB GLU A 29 2.960 4.042 -7.349 1.00 0.00 C ATOM 369 CG GLU A 29 4.102 3.104 -6.949 1.00 0.00 C ATOM 370 CD GLU A 29 4.979 2.816 -8.168 1.00 0.00 C ATOM 371 OE1 GLU A 29 5.853 3.619 -8.448 1.00 0.00 O ATOM 372 OE2 GLU A 29 4.762 1.796 -8.800 1.00 0.00 O ATOM 0 H GLU A 29 1.226 1.849 -5.842 1.00 0.00 H new ATOM 0 HA GLU A 29 0.856 3.891 -7.794 1.00 0.00 H new ATOM 0 HB2 GLU A 29 3.161 4.480 -8.327 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.887 4.866 -6.639 1.00 0.00 H new ATOM 0 HG2 GLU A 29 4.699 3.558 -6.158 1.00 0.00 H new ATOM 0 HG3 GLU A 29 3.699 2.173 -6.550 1.00 0.00 H new ATOM 379 N GLY A 30 1.067 1.988 -9.361 1.00 0.00 N ATOM 380 CA GLY A 30 1.149 0.819 -10.279 1.00 0.00 C ATOM 381 C GLY A 30 0.229 1.060 -11.478 1.00 0.00 C ATOM 382 O GLY A 30 -0.519 2.018 -11.513 1.00 0.00 O ATOM 0 H GLY A 30 0.420 2.721 -9.653 1.00 0.00 H new ATOM 0 HA2 GLY A 30 2.176 0.676 -10.615 1.00 0.00 H new ATOM 0 HA3 GLY A 30 0.855 -0.091 -9.756 1.00 0.00 H new ATOM 386 N LEU A 31 0.277 0.206 -12.462 1.00 0.00 N ATOM 387 CA LEU A 31 -0.597 0.398 -13.653 1.00 0.00 C ATOM 388 C LEU A 31 -2.048 0.094 -13.283 1.00 0.00 C ATOM 389 O LEU A 31 -2.972 0.566 -13.915 1.00 0.00 O ATOM 390 CB LEU A 31 -0.153 -0.536 -14.771 1.00 0.00 C ATOM 391 CG LEU A 31 0.505 0.278 -15.882 1.00 0.00 C ATOM 392 CD1 LEU A 31 0.954 -0.659 -17.003 1.00 0.00 C ATOM 393 CD2 LEU A 31 -0.502 1.290 -16.435 1.00 0.00 C ATOM 0 H LEU A 31 0.882 -0.615 -12.493 1.00 0.00 H new ATOM 0 HA LEU A 31 -0.519 1.431 -13.991 1.00 0.00 H new ATOM 0 HB2 LEU A 31 0.547 -1.276 -14.384 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -1.010 -1.083 -15.165 1.00 0.00 H new ATOM 0 HG LEU A 31 1.371 0.806 -15.483 1.00 0.00 H new ATOM 0 HD11 LEU A 31 1.424 -0.078 -17.797 1.00 0.00 H new ATOM 0 HD12 LEU A 31 1.670 -1.381 -16.609 1.00 0.00 H new ATOM 0 HD13 LEU A 31 0.089 -1.187 -17.404 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -0.034 1.872 -17.229 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -1.367 0.761 -16.835 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -0.823 1.958 -15.636 1.00 0.00 H new ATOM 405 N CYS A 32 -2.256 -0.694 -12.265 1.00 0.00 N ATOM 406 CA CYS A 32 -3.647 -1.031 -11.856 1.00 0.00 C ATOM 407 C CYS A 32 -3.835 -0.692 -10.377 1.00 0.00 C ATOM 408 O CYS A 32 -4.457 -1.426 -9.635 1.00 0.00 O ATOM 409 CB CYS A 32 -3.899 -2.527 -12.078 1.00 0.00 C ATOM 410 SG CYS A 32 -3.030 -3.075 -13.570 1.00 0.00 S ATOM 0 H CYS A 32 -1.522 -1.119 -11.699 1.00 0.00 H new ATOM 0 HA CYS A 32 -4.353 -0.455 -12.454 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.554 -3.096 -11.215 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -4.968 -2.715 -12.178 1.00 0.00 H new ATOM 415 N CYS A 33 -3.300 0.416 -9.942 1.00 0.00 N ATOM 416 CA CYS A 33 -3.449 0.803 -8.508 1.00 0.00 C ATOM 417 C CYS A 33 -4.558 1.851 -8.382 1.00 0.00 C ATOM 418 O CYS A 33 -4.381 3.001 -8.731 1.00 0.00 O ATOM 419 CB CYS A 33 -2.122 1.379 -7.996 1.00 0.00 C ATOM 420 SG CYS A 33 -2.381 2.268 -6.434 1.00 0.00 S ATOM 0 H CYS A 33 -2.767 1.070 -10.515 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.711 -0.072 -7.913 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.401 0.575 -7.849 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.699 2.054 -8.740 1.00 0.00 H new ATOM 425 N GLU A 34 -5.698 1.462 -7.880 1.00 0.00 N ATOM 426 CA GLU A 34 -6.816 2.435 -7.727 1.00 0.00 C ATOM 427 C GLU A 34 -6.456 3.451 -6.641 1.00 0.00 C ATOM 428 O GLU A 34 -5.366 3.435 -6.105 1.00 0.00 O ATOM 429 CB GLU A 34 -8.088 1.686 -7.332 1.00 0.00 C ATOM 430 CG GLU A 34 -9.240 2.117 -8.243 1.00 0.00 C ATOM 431 CD GLU A 34 -9.252 1.249 -9.502 1.00 0.00 C ATOM 432 OE1 GLU A 34 -9.410 0.046 -9.368 1.00 0.00 O ATOM 433 OE2 GLU A 34 -9.106 1.801 -10.580 1.00 0.00 O ATOM 0 H GLU A 34 -5.903 0.512 -7.569 1.00 0.00 H new ATOM 0 HA GLU A 34 -6.983 2.957 -8.669 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -7.929 0.611 -7.413 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -8.336 1.894 -6.291 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -10.189 2.023 -7.715 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -9.129 3.167 -8.514 1.00 0.00 H new ATOM 440 N GLN A 35 -7.357 4.338 -6.312 1.00 0.00 N ATOM 441 CA GLN A 35 -7.049 5.348 -5.262 1.00 0.00 C ATOM 442 C GLN A 35 -6.708 4.629 -3.957 1.00 0.00 C ATOM 443 O GLN A 35 -7.569 4.354 -3.144 1.00 0.00 O ATOM 444 CB GLN A 35 -8.267 6.249 -5.047 1.00 0.00 C ATOM 445 CG GLN A 35 -8.785 6.743 -6.399 1.00 0.00 C ATOM 446 CD GLN A 35 -8.911 8.268 -6.374 1.00 0.00 C ATOM 447 OE1 GLN A 35 -9.403 8.833 -5.418 1.00 0.00 O ATOM 448 NE2 GLN A 35 -8.482 8.963 -7.392 1.00 0.00 N ATOM 0 H GLN A 35 -8.288 4.406 -6.723 1.00 0.00 H new ATOM 0 HA GLN A 35 -6.201 5.957 -5.576 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -9.050 5.700 -4.525 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -7.998 7.097 -4.417 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -8.105 6.437 -7.194 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -9.753 6.291 -6.616 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -8.069 8.489 -8.195 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -8.560 9.980 -7.384 1.00 0.00 H new ATOM 457 N CYS A 36 -5.457 4.318 -3.751 1.00 0.00 N ATOM 458 CA CYS A 36 -5.062 3.611 -2.500 1.00 0.00 C ATOM 459 C CYS A 36 -5.874 2.319 -2.373 1.00 0.00 C ATOM 460 O CYS A 36 -6.390 2.005 -1.319 1.00 0.00 O ATOM 461 CB CYS A 36 -5.359 4.499 -1.289 1.00 0.00 C ATOM 462 SG CYS A 36 -3.831 5.222 -0.646 1.00 0.00 S ATOM 0 H CYS A 36 -4.692 4.523 -4.394 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.997 3.384 -2.537 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -6.052 5.291 -1.572 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -5.847 3.912 -0.511 1.00 0.00 H new ATOM 467 N LYS A 37 -5.994 1.566 -3.430 1.00 0.00 N ATOM 468 CA LYS A 37 -6.778 0.302 -3.349 1.00 0.00 C ATOM 469 C LYS A 37 -6.364 -0.637 -4.482 1.00 0.00 C ATOM 470 O LYS A 37 -6.103 -0.211 -5.589 1.00 0.00 O ATOM 471 CB LYS A 37 -8.270 0.622 -3.470 1.00 0.00 C ATOM 472 CG LYS A 37 -9.077 -0.375 -2.636 1.00 0.00 C ATOM 473 CD LYS A 37 -10.476 0.188 -2.380 1.00 0.00 C ATOM 474 CE LYS A 37 -10.560 0.714 -0.947 1.00 0.00 C ATOM 475 NZ LYS A 37 -11.979 0.698 -0.493 1.00 0.00 N ATOM 0 H LYS A 37 -5.586 1.769 -4.342 1.00 0.00 H new ATOM 0 HA LYS A 37 -6.584 -0.183 -2.392 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -8.463 1.639 -3.128 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -8.579 0.573 -4.514 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -9.147 -1.329 -3.158 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -8.572 -0.566 -1.689 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -10.692 0.990 -3.086 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -11.226 -0.587 -2.539 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -9.949 0.099 -0.286 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -10.163 1.728 -0.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -12.036 1.056 0.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -12.550 1.302 -1.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -12.343 -0.276 -0.526 1.00 0.00 H new ATOM 489 N PHE A 38 -6.305 -1.914 -4.216 1.00 0.00 N ATOM 490 CA PHE A 38 -5.911 -2.880 -5.281 1.00 0.00 C ATOM 491 C PHE A 38 -6.972 -2.889 -6.381 1.00 0.00 C ATOM 492 O PHE A 38 -8.097 -3.292 -6.163 1.00 0.00 O ATOM 493 CB PHE A 38 -5.809 -4.286 -4.689 1.00 0.00 C ATOM 494 CG PHE A 38 -4.389 -4.565 -4.258 1.00 0.00 C ATOM 495 CD1 PHE A 38 -3.317 -4.194 -5.078 1.00 0.00 C ATOM 496 CD2 PHE A 38 -4.147 -5.205 -3.036 1.00 0.00 C ATOM 497 CE1 PHE A 38 -2.003 -4.460 -4.675 1.00 0.00 C ATOM 498 CE2 PHE A 38 -2.833 -5.472 -2.634 1.00 0.00 C ATOM 499 CZ PHE A 38 -1.762 -5.100 -3.453 1.00 0.00 C ATOM 0 H PHE A 38 -6.512 -2.330 -3.308 1.00 0.00 H new ATOM 0 HA PHE A 38 -4.948 -2.580 -5.693 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -6.481 -4.380 -3.836 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -6.125 -5.024 -5.427 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -3.504 -3.703 -6.021 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -4.974 -5.493 -2.404 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -1.175 -4.172 -5.306 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -2.646 -5.965 -1.692 1.00 0.00 H new ATOM 0 HZ PHE A 38 -0.748 -5.306 -3.143 1.00 0.00 H new ATOM 509 N SER A 39 -6.628 -2.464 -7.565 1.00 0.00 N ATOM 510 CA SER A 39 -7.631 -2.475 -8.664 1.00 0.00 C ATOM 511 C SER A 39 -8.254 -3.868 -8.736 1.00 0.00 C ATOM 512 O SER A 39 -7.744 -4.812 -8.164 1.00 0.00 O ATOM 513 CB SER A 39 -6.946 -2.152 -9.993 1.00 0.00 C ATOM 514 OG SER A 39 -5.938 -3.121 -10.249 1.00 0.00 O ATOM 0 H SER A 39 -5.704 -2.113 -7.817 1.00 0.00 H new ATOM 0 HA SER A 39 -8.401 -1.728 -8.473 1.00 0.00 H new ATOM 0 HB2 SER A 39 -7.677 -2.149 -10.801 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.507 -1.155 -9.956 1.00 0.00 H new ATOM 0 HG SER A 39 -5.125 -2.886 -9.754 1.00 0.00 H new ATOM 520 N ARG A 40 -9.349 -4.011 -9.425 1.00 0.00 N ATOM 521 CA ARG A 40 -9.987 -5.346 -9.517 1.00 0.00 C ATOM 522 C ARG A 40 -9.556 -6.026 -10.816 1.00 0.00 C ATOM 523 O ARG A 40 -9.262 -5.374 -11.798 1.00 0.00 O ATOM 524 CB ARG A 40 -11.506 -5.191 -9.490 1.00 0.00 C ATOM 525 CG ARG A 40 -12.038 -5.656 -8.134 1.00 0.00 C ATOM 526 CD ARG A 40 -13.190 -6.642 -8.340 1.00 0.00 C ATOM 527 NE ARG A 40 -13.881 -6.874 -7.040 1.00 0.00 N ATOM 528 CZ ARG A 40 -14.459 -8.021 -6.802 1.00 0.00 C ATOM 529 NH1 ARG A 40 -14.652 -8.870 -7.774 1.00 0.00 N ATOM 530 NH2 ARG A 40 -14.844 -8.318 -5.590 1.00 0.00 N ATOM 0 H ARG A 40 -9.827 -3.262 -9.926 1.00 0.00 H new ATOM 0 HA ARG A 40 -9.677 -5.958 -8.670 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -11.780 -4.150 -9.663 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -11.957 -5.777 -10.291 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -11.240 -6.130 -7.563 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -12.380 -4.799 -7.554 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -13.894 -6.248 -9.073 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -12.811 -7.584 -8.736 1.00 0.00 H new ATOM 0 HE ARG A 40 -13.903 -6.137 -6.336 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -14.351 -8.638 -8.721 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -15.103 -9.765 -7.587 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -14.693 -7.655 -4.830 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -15.295 -9.213 -5.403 1.00 0.00 H new ATOM 544 N ALA A 41 -9.509 -7.329 -10.832 1.00 0.00 N ATOM 545 CA ALA A 41 -9.092 -8.036 -12.073 1.00 0.00 C ATOM 546 C ALA A 41 -9.862 -7.468 -13.259 1.00 0.00 C ATOM 547 O ALA A 41 -10.723 -6.624 -13.107 1.00 0.00 O ATOM 548 CB ALA A 41 -9.385 -9.532 -11.937 1.00 0.00 C ATOM 0 H ALA A 41 -9.740 -7.932 -10.043 1.00 0.00 H new ATOM 0 HA ALA A 41 -8.023 -7.894 -12.231 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -9.079 -10.047 -12.847 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -8.832 -9.935 -11.088 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -10.453 -9.681 -11.778 1.00 0.00 H new ATOM 554 N GLY A 42 -9.556 -7.914 -14.443 1.00 0.00 N ATOM 555 CA GLY A 42 -10.266 -7.385 -15.631 1.00 0.00 C ATOM 556 C GLY A 42 -9.873 -5.920 -15.827 1.00 0.00 C ATOM 557 O GLY A 42 -10.621 -5.139 -16.382 1.00 0.00 O ATOM 0 H GLY A 42 -8.846 -8.620 -14.637 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -10.007 -7.967 -16.516 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -11.344 -7.472 -15.496 1.00 0.00 H new ATOM 561 N LYS A 43 -8.709 -5.531 -15.367 1.00 0.00 N ATOM 562 CA LYS A 43 -8.295 -4.109 -15.526 1.00 0.00 C ATOM 563 C LYS A 43 -7.377 -3.962 -16.741 1.00 0.00 C ATOM 564 O LYS A 43 -6.340 -4.578 -16.824 1.00 0.00 O ATOM 565 CB LYS A 43 -7.557 -3.643 -14.269 1.00 0.00 C ATOM 566 CG LYS A 43 -6.879 -2.296 -14.538 1.00 0.00 C ATOM 567 CD LYS A 43 -7.943 -1.201 -14.641 1.00 0.00 C ATOM 568 CE LYS A 43 -7.339 0.143 -14.231 1.00 0.00 C ATOM 569 NZ LYS A 43 -7.727 1.185 -15.223 1.00 0.00 N ATOM 0 H LYS A 43 -8.036 -6.133 -14.893 1.00 0.00 H new ATOM 0 HA LYS A 43 -9.184 -3.496 -15.674 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -8.257 -3.549 -13.438 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -6.813 -4.384 -13.977 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -6.178 -2.063 -13.736 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -6.302 -2.345 -15.461 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -8.323 -1.144 -15.661 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -8.790 -1.441 -13.998 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -7.689 0.423 -13.237 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -6.253 0.064 -14.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -7.317 2.099 -14.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -7.372 0.918 -16.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -8.763 1.266 -15.254 1.00 0.00 H new ATOM 583 N ILE A 44 -7.738 -3.137 -17.680 1.00 0.00 N ATOM 584 CA ILE A 44 -6.871 -2.966 -18.877 1.00 0.00 C ATOM 585 C ILE A 44 -5.678 -2.074 -18.521 1.00 0.00 C ATOM 586 O ILE A 44 -5.760 -0.861 -18.548 1.00 0.00 O ATOM 587 CB ILE A 44 -7.689 -2.325 -19.996 1.00 0.00 C ATOM 588 CG1 ILE A 44 -6.759 -1.836 -21.109 1.00 0.00 C ATOM 589 CG2 ILE A 44 -8.473 -1.146 -19.426 1.00 0.00 C ATOM 590 CD1 ILE A 44 -6.203 -3.041 -21.870 1.00 0.00 C ATOM 0 H ILE A 44 -8.590 -2.576 -17.672 1.00 0.00 H new ATOM 0 HA ILE A 44 -6.500 -3.936 -19.209 1.00 0.00 H new ATOM 0 HB ILE A 44 -8.378 -3.061 -20.411 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -7.302 -1.180 -21.790 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -5.943 -1.251 -20.686 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -9.060 -0.682 -20.219 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -9.140 -1.499 -18.639 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -7.780 -0.414 -19.012 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -5.540 -2.696 -22.664 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -5.646 -3.679 -21.184 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -7.026 -3.608 -22.306 1.00 0.00 H new ATOM 602 N CYS A 45 -4.569 -2.678 -18.185 1.00 0.00 N ATOM 603 CA CYS A 45 -3.356 -1.889 -17.818 1.00 0.00 C ATOM 604 C CYS A 45 -2.659 -1.398 -19.088 1.00 0.00 C ATOM 605 O CYS A 45 -1.905 -0.446 -19.063 1.00 0.00 O ATOM 606 CB CYS A 45 -2.397 -2.782 -17.029 1.00 0.00 C ATOM 607 SG CYS A 45 -2.140 -4.332 -17.920 1.00 0.00 S ATOM 0 H CYS A 45 -4.450 -3.690 -18.149 1.00 0.00 H new ATOM 0 HA CYS A 45 -3.648 -1.032 -17.211 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -1.445 -2.272 -16.885 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -2.804 -2.984 -16.038 1.00 0.00 H new ATOM 612 N ARG A 46 -2.904 -2.037 -20.200 1.00 0.00 N ATOM 613 CA ARG A 46 -2.249 -1.598 -21.464 1.00 0.00 C ATOM 614 C ARG A 46 -2.957 -2.232 -22.659 1.00 0.00 C ATOM 615 O ARG A 46 -3.544 -3.292 -22.558 1.00 0.00 O ATOM 616 CB ARG A 46 -0.780 -2.028 -21.455 1.00 0.00 C ATOM 617 CG ARG A 46 0.097 -0.863 -21.919 1.00 0.00 C ATOM 618 CD ARG A 46 1.393 -1.405 -22.524 1.00 0.00 C ATOM 619 NE ARG A 46 2.549 -0.623 -22.004 1.00 0.00 N ATOM 620 CZ ARG A 46 3.681 -0.622 -22.651 1.00 0.00 C ATOM 621 NH1 ARG A 46 3.721 -0.237 -23.897 1.00 0.00 N ATOM 622 NH2 ARG A 46 4.776 -1.008 -22.053 1.00 0.00 N ATOM 0 H ARG A 46 -3.527 -2.840 -20.287 1.00 0.00 H new ATOM 0 HA ARG A 46 -2.311 -0.513 -21.543 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -0.488 -2.340 -20.452 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -0.638 -2.887 -22.110 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -0.437 -0.264 -22.656 1.00 0.00 H new ATOM 0 HG3 ARG A 46 0.323 -0.207 -21.078 1.00 0.00 H new ATOM 0 HD2 ARG A 46 1.511 -2.459 -22.273 1.00 0.00 H new ATOM 0 HD3 ARG A 46 1.355 -1.339 -23.611 1.00 0.00 H new ATOM 0 HE ARG A 46 2.455 -0.088 -21.141 1.00 0.00 H new ATOM 0 HH11 ARG A 46 2.866 0.064 -24.366 1.00 0.00 H new ATOM 0 HH12 ARG A 46 4.607 -0.236 -24.402 1.00 0.00 H new ATOM 0 HH21 ARG A 46 4.746 -1.310 -21.079 1.00 0.00 H new ATOM 0 HH22 ARG A 46 5.661 -1.007 -22.560 1.00 0.00 H new ATOM 636 N ILE A 47 -2.908 -1.588 -23.791 1.00 0.00 N ATOM 637 CA ILE A 47 -3.580 -2.145 -24.995 1.00 0.00 C ATOM 638 C ILE A 47 -2.546 -2.838 -25.884 1.00 0.00 C ATOM 639 O ILE A 47 -1.389 -2.467 -25.914 1.00 0.00 O ATOM 640 CB ILE A 47 -4.245 -1.007 -25.770 1.00 0.00 C ATOM 641 CG1 ILE A 47 -5.233 -1.588 -26.781 1.00 0.00 C ATOM 642 CG2 ILE A 47 -3.182 -0.193 -26.510 1.00 0.00 C ATOM 643 CD1 ILE A 47 -6.303 -0.546 -27.095 1.00 0.00 C ATOM 0 H ILE A 47 -2.430 -0.698 -23.934 1.00 0.00 H new ATOM 0 HA ILE A 47 -4.335 -2.870 -24.692 1.00 0.00 H new ATOM 0 HB ILE A 47 -4.774 -0.359 -25.071 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -4.711 -1.876 -27.693 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -5.694 -2.490 -26.379 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -3.661 0.616 -27.060 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -2.478 0.225 -25.791 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -2.648 -0.839 -27.207 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -7.010 -0.956 -27.816 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -6.831 -0.280 -26.180 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -5.833 0.344 -27.514 1.00 0.00 H new ATOM 655 N ALA A 48 -2.952 -3.842 -26.609 1.00 0.00 N ATOM 656 CA ALA A 48 -1.994 -4.556 -27.494 1.00 0.00 C ATOM 657 C ALA A 48 -1.402 -3.571 -28.504 1.00 0.00 C ATOM 658 O ALA A 48 -1.341 -2.382 -28.263 1.00 0.00 O ATOM 659 CB ALA A 48 -2.725 -5.671 -28.239 1.00 0.00 C ATOM 0 H ALA A 48 -3.907 -4.199 -26.626 1.00 0.00 H new ATOM 0 HA ALA A 48 -1.193 -4.985 -26.892 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -2.024 -6.195 -28.888 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -3.148 -6.373 -27.520 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -3.526 -5.242 -28.841 1.00 0.00 H new ATOM 665 N LYS A 49 -0.961 -4.057 -29.631 1.00 0.00 N ATOM 666 CA LYS A 49 -0.367 -3.148 -30.649 1.00 0.00 C ATOM 667 C LYS A 49 -0.908 -3.495 -32.038 1.00 0.00 C ATOM 668 O LYS A 49 -0.188 -3.469 -33.017 1.00 0.00 O ATOM 669 CB LYS A 49 1.144 -3.309 -30.642 1.00 0.00 C ATOM 670 CG LYS A 49 1.679 -3.057 -29.232 1.00 0.00 C ATOM 671 CD LYS A 49 2.678 -1.898 -29.264 1.00 0.00 C ATOM 672 CE LYS A 49 2.488 -1.025 -28.022 1.00 0.00 C ATOM 673 NZ LYS A 49 2.688 0.407 -28.385 1.00 0.00 N ATOM 0 H LYS A 49 -0.986 -5.043 -29.890 1.00 0.00 H new ATOM 0 HA LYS A 49 -0.631 -2.118 -30.410 1.00 0.00 H new ATOM 0 HB2 LYS A 49 1.415 -4.312 -30.971 1.00 0.00 H new ATOM 0 HB3 LYS A 49 1.598 -2.610 -31.345 1.00 0.00 H new ATOM 0 HG2 LYS A 49 0.856 -2.823 -28.556 1.00 0.00 H new ATOM 0 HG3 LYS A 49 2.161 -3.956 -28.849 1.00 0.00 H new ATOM 0 HD2 LYS A 49 3.697 -2.283 -29.298 1.00 0.00 H new ATOM 0 HD3 LYS A 49 2.532 -1.303 -30.165 1.00 0.00 H new ATOM 0 HE2 LYS A 49 1.489 -1.171 -27.611 1.00 0.00 H new ATOM 0 HE3 LYS A 49 3.197 -1.317 -27.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 2.559 1.000 -27.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 3.650 0.540 -28.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 1.995 0.681 -29.110 1.00 0.00 H new ATOM 687 N GLY A 50 -2.168 -3.820 -32.135 1.00 0.00 N ATOM 688 CA GLY A 50 -2.744 -4.165 -33.462 1.00 0.00 C ATOM 689 C GLY A 50 -4.226 -4.512 -33.303 1.00 0.00 C ATOM 690 O GLY A 50 -5.088 -3.660 -33.385 1.00 0.00 O ATOM 0 H GLY A 50 -2.821 -3.861 -31.353 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -2.628 -3.327 -34.149 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -2.207 -5.009 -33.895 1.00 0.00 H new ATOM 694 N ASP A 51 -4.522 -5.760 -33.074 1.00 0.00 N ATOM 695 CA ASP A 51 -5.936 -6.180 -32.906 1.00 0.00 C ATOM 696 C ASP A 51 -5.967 -7.568 -32.266 1.00 0.00 C ATOM 697 O ASP A 51 -5.810 -8.572 -32.932 1.00 0.00 O ATOM 698 CB ASP A 51 -6.619 -6.236 -34.267 1.00 0.00 C ATOM 699 CG ASP A 51 -7.830 -5.302 -34.273 1.00 0.00 C ATOM 700 OD1 ASP A 51 -8.649 -5.419 -33.376 1.00 0.00 O ATOM 701 OD2 ASP A 51 -7.920 -4.487 -35.177 1.00 0.00 O ATOM 0 H ASP A 51 -3.837 -6.512 -32.996 1.00 0.00 H new ATOM 0 HA ASP A 51 -6.459 -5.465 -32.271 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -5.918 -5.944 -35.049 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -6.933 -7.257 -34.486 1.00 0.00 H new ATOM 706 N TRP A 52 -6.156 -7.635 -30.977 1.00 0.00 N ATOM 707 CA TRP A 52 -6.185 -8.963 -30.297 1.00 0.00 C ATOM 708 C TRP A 52 -6.455 -8.767 -28.803 1.00 0.00 C ATOM 709 O TRP A 52 -6.865 -7.709 -28.369 1.00 0.00 O ATOM 710 CB TRP A 52 -4.838 -9.686 -30.483 1.00 0.00 C ATOM 711 CG TRP A 52 -3.787 -8.727 -30.955 1.00 0.00 C ATOM 712 CD1 TRP A 52 -3.513 -7.531 -30.385 1.00 0.00 C ATOM 713 CD2 TRP A 52 -2.874 -8.859 -32.084 1.00 0.00 C ATOM 714 NE1 TRP A 52 -2.492 -6.924 -31.088 1.00 0.00 N ATOM 715 CE2 TRP A 52 -2.063 -7.700 -32.142 1.00 0.00 C ATOM 716 CE3 TRP A 52 -2.671 -9.858 -33.052 1.00 0.00 C ATOM 717 CZ2 TRP A 52 -1.087 -7.539 -33.123 1.00 0.00 C ATOM 718 CZ3 TRP A 52 -1.687 -9.698 -34.043 1.00 0.00 C ATOM 719 CH2 TRP A 52 -0.897 -8.539 -34.077 1.00 0.00 C ATOM 0 H TRP A 52 -6.291 -6.830 -30.365 1.00 0.00 H new ATOM 0 HA TRP A 52 -6.977 -9.568 -30.738 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -4.529 -10.139 -29.541 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -4.950 -10.496 -31.204 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -4.012 -7.118 -29.521 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -2.102 -6.011 -30.855 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -3.274 -10.753 -33.034 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -0.481 -6.645 -33.145 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -1.538 -10.471 -34.782 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -0.143 -8.421 -34.841 1.00 0.00 H new ATOM 730 N ASN A 53 -6.232 -9.782 -28.013 1.00 0.00 N ATOM 731 CA ASN A 53 -6.480 -9.663 -26.547 1.00 0.00 C ATOM 732 C ASN A 53 -5.735 -8.447 -25.989 1.00 0.00 C ATOM 733 O ASN A 53 -4.805 -7.946 -26.588 1.00 0.00 O ATOM 734 CB ASN A 53 -5.983 -10.929 -25.843 1.00 0.00 C ATOM 735 CG ASN A 53 -7.135 -11.927 -25.711 1.00 0.00 C ATOM 736 OD1 ASN A 53 -8.243 -11.553 -25.379 1.00 0.00 O ATOM 737 ND2 ASN A 53 -6.919 -13.190 -25.958 1.00 0.00 N ATOM 0 H ASN A 53 -5.888 -10.692 -28.320 1.00 0.00 H new ATOM 0 HA ASN A 53 -7.549 -9.540 -26.373 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -5.165 -11.375 -26.409 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -5.590 -10.679 -24.858 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -7.680 -13.864 -25.873 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -5.989 -13.503 -26.237 1.00 0.00 H new ATOM 744 N ASP A 54 -6.138 -7.975 -24.840 1.00 0.00 N ATOM 745 CA ASP A 54 -5.457 -6.796 -24.231 1.00 0.00 C ATOM 746 C ASP A 54 -4.835 -7.208 -22.897 1.00 0.00 C ATOM 747 O ASP A 54 -4.981 -8.330 -22.454 1.00 0.00 O ATOM 748 CB ASP A 54 -6.476 -5.680 -23.997 1.00 0.00 C ATOM 749 CG ASP A 54 -7.804 -6.288 -23.543 1.00 0.00 C ATOM 750 OD1 ASP A 54 -8.435 -6.952 -24.349 1.00 0.00 O ATOM 751 OD2 ASP A 54 -8.167 -6.080 -22.397 1.00 0.00 O ATOM 0 H ASP A 54 -6.912 -8.356 -24.295 1.00 0.00 H new ATOM 0 HA ASP A 54 -4.678 -6.437 -24.903 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -6.105 -4.986 -23.243 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -6.620 -5.107 -24.913 1.00 0.00 H new ATOM 756 N ASP A 55 -4.143 -6.311 -22.254 1.00 0.00 N ATOM 757 CA ASP A 55 -3.512 -6.650 -20.950 1.00 0.00 C ATOM 758 C ASP A 55 -4.515 -6.411 -19.816 1.00 0.00 C ATOM 759 O ASP A 55 -5.095 -5.352 -19.704 1.00 0.00 O ATOM 760 CB ASP A 55 -2.282 -5.778 -20.745 1.00 0.00 C ATOM 761 CG ASP A 55 -1.304 -6.483 -19.802 1.00 0.00 C ATOM 762 OD1 ASP A 55 -1.736 -6.917 -18.747 1.00 0.00 O ATOM 763 OD2 ASP A 55 -0.138 -6.576 -20.151 1.00 0.00 O ATOM 0 H ASP A 55 -3.987 -5.356 -22.576 1.00 0.00 H new ATOM 0 HA ASP A 55 -3.216 -7.699 -20.948 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -1.801 -5.580 -21.703 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -2.573 -4.813 -20.329 1.00 0.00 H new ATOM 768 N ARG A 56 -4.724 -7.392 -18.982 1.00 0.00 N ATOM 769 CA ARG A 56 -5.691 -7.239 -17.858 1.00 0.00 C ATOM 770 C ARG A 56 -4.959 -7.410 -16.527 1.00 0.00 C ATOM 771 O ARG A 56 -4.010 -8.163 -16.423 1.00 0.00 O ATOM 772 CB ARG A 56 -6.766 -8.317 -17.983 1.00 0.00 C ATOM 773 CG ARG A 56 -8.147 -7.682 -17.824 1.00 0.00 C ATOM 774 CD ARG A 56 -8.344 -6.598 -18.883 1.00 0.00 C ATOM 775 NE ARG A 56 -7.841 -7.089 -20.196 1.00 0.00 N ATOM 776 CZ ARG A 56 -8.427 -8.095 -20.783 1.00 0.00 C ATOM 777 NH1 ARG A 56 -9.720 -8.083 -20.964 1.00 0.00 N ATOM 778 NH2 ARG A 56 -7.723 -9.116 -21.188 1.00 0.00 N ATOM 0 H ARG A 56 -4.263 -8.300 -19.031 1.00 0.00 H new ATOM 0 HA ARG A 56 -6.147 -6.250 -17.895 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -6.690 -8.810 -18.952 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -6.617 -9.084 -17.223 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -8.921 -8.443 -17.922 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -8.247 -7.252 -16.827 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -9.400 -6.338 -18.960 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -7.812 -5.691 -18.594 1.00 0.00 H new ATOM 0 HE ARG A 56 -7.038 -6.639 -20.636 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -10.272 -7.286 -20.646 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -10.178 -8.870 -21.423 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -6.713 -9.128 -21.046 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -8.183 -9.902 -21.647 1.00 0.00 H new ATOM 792 N CYS A 57 -5.403 -6.738 -15.500 1.00 0.00 N ATOM 793 CA CYS A 57 -4.744 -6.888 -14.177 1.00 0.00 C ATOM 794 C CYS A 57 -5.547 -7.902 -13.378 1.00 0.00 C ATOM 795 O CYS A 57 -6.690 -8.172 -13.701 1.00 0.00 O ATOM 796 CB CYS A 57 -4.738 -5.557 -13.420 1.00 0.00 C ATOM 797 SG CYS A 57 -4.385 -4.201 -14.560 1.00 0.00 S ATOM 0 H CYS A 57 -6.193 -6.093 -15.522 1.00 0.00 H new ATOM 0 HA CYS A 57 -3.712 -7.211 -14.315 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -5.704 -5.398 -12.940 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -3.989 -5.582 -12.629 1.00 0.00 H new ATOM 802 N THR A 58 -4.968 -8.455 -12.346 1.00 0.00 N ATOM 803 CA THR A 58 -5.700 -9.452 -11.519 1.00 0.00 C ATOM 804 C THR A 58 -6.541 -8.724 -10.470 1.00 0.00 C ATOM 805 O THR A 58 -6.736 -7.526 -10.538 1.00 0.00 O ATOM 806 CB THR A 58 -4.695 -10.371 -10.820 1.00 0.00 C ATOM 807 OG1 THR A 58 -4.111 -9.682 -9.723 1.00 0.00 O ATOM 808 CG2 THR A 58 -3.602 -10.780 -11.808 1.00 0.00 C ATOM 0 H THR A 58 -4.015 -8.257 -12.041 1.00 0.00 H new ATOM 0 HA THR A 58 -6.352 -10.047 -12.159 1.00 0.00 H new ATOM 0 HB THR A 58 -5.207 -11.263 -10.459 1.00 0.00 H new ATOM 0 HG1 THR A 58 -3.989 -10.302 -8.974 1.00 0.00 H new ATOM 0 HG21 THR A 58 -2.887 -11.434 -11.309 1.00 0.00 H new ATOM 0 HG22 THR A 58 -4.051 -11.308 -12.649 1.00 0.00 H new ATOM 0 HG23 THR A 58 -3.088 -9.890 -12.171 1.00 0.00 H new ATOM 816 N GLY A 59 -7.040 -9.437 -9.499 1.00 0.00 N ATOM 817 CA GLY A 59 -7.866 -8.786 -8.444 1.00 0.00 C ATOM 818 C GLY A 59 -7.036 -8.633 -7.170 1.00 0.00 C ATOM 819 O GLY A 59 -7.552 -8.324 -6.114 1.00 0.00 O ATOM 0 H GLY A 59 -6.911 -10.443 -9.390 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -8.209 -7.810 -8.787 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -8.755 -9.384 -8.242 1.00 0.00 H new ATOM 823 N GLN A 60 -5.750 -8.847 -7.257 1.00 0.00 N ATOM 824 CA GLN A 60 -4.892 -8.714 -6.048 1.00 0.00 C ATOM 825 C GLN A 60 -3.534 -8.126 -6.444 1.00 0.00 C ATOM 826 O GLN A 60 -2.606 -8.105 -5.661 1.00 0.00 O ATOM 827 CB GLN A 60 -4.683 -10.091 -5.414 1.00 0.00 C ATOM 828 CG GLN A 60 -5.977 -10.542 -4.735 1.00 0.00 C ATOM 829 CD GLN A 60 -5.760 -11.907 -4.078 1.00 0.00 C ATOM 830 OE1 GLN A 60 -5.497 -12.883 -4.751 1.00 0.00 O ATOM 831 NE2 GLN A 60 -5.860 -12.017 -2.781 1.00 0.00 N ATOM 0 H GLN A 60 -5.259 -9.108 -8.112 1.00 0.00 H new ATOM 0 HA GLN A 60 -5.380 -8.053 -5.331 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -4.389 -10.813 -6.176 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -3.873 -10.049 -4.686 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -6.281 -9.811 -3.986 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -6.782 -10.603 -5.467 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -6.081 -11.198 -2.215 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -5.717 -12.922 -2.333 1.00 0.00 H new ATOM 840 N SER A 61 -3.407 -7.651 -7.654 1.00 0.00 N ATOM 841 CA SER A 61 -2.105 -7.071 -8.088 1.00 0.00 C ATOM 842 C SER A 61 -2.271 -5.572 -8.355 1.00 0.00 C ATOM 843 O SER A 61 -3.370 -5.059 -8.409 1.00 0.00 O ATOM 844 CB SER A 61 -1.638 -7.776 -9.365 1.00 0.00 C ATOM 845 OG SER A 61 -1.807 -6.909 -10.479 1.00 0.00 O ATOM 0 H SER A 61 -4.146 -7.640 -8.357 1.00 0.00 H new ATOM 0 HA SER A 61 -1.363 -7.213 -7.302 1.00 0.00 H new ATOM 0 HB2 SER A 61 -0.591 -8.064 -9.271 1.00 0.00 H new ATOM 0 HB3 SER A 61 -2.208 -8.693 -9.515 1.00 0.00 H new ATOM 0 HG SER A 61 -1.506 -7.362 -11.294 1.00 0.00 H new ATOM 851 N ALA A 62 -1.185 -4.867 -8.525 1.00 0.00 N ATOM 852 CA ALA A 62 -1.279 -3.402 -8.790 1.00 0.00 C ATOM 853 C ALA A 62 -0.350 -3.028 -9.950 1.00 0.00 C ATOM 854 O ALA A 62 -0.226 -1.873 -10.308 1.00 0.00 O ATOM 855 CB ALA A 62 -0.870 -2.626 -7.537 1.00 0.00 C ATOM 0 H ALA A 62 -0.237 -5.242 -8.492 1.00 0.00 H new ATOM 0 HA ALA A 62 -2.306 -3.149 -9.053 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -0.939 -1.556 -7.733 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -1.535 -2.888 -6.714 1.00 0.00 H new ATOM 0 HB3 ALA A 62 0.156 -2.880 -7.270 1.00 0.00 H new ATOM 861 N ASP A 63 0.301 -3.992 -10.539 1.00 0.00 N ATOM 862 CA ASP A 63 1.216 -3.691 -11.676 1.00 0.00 C ATOM 863 C ASP A 63 0.683 -4.359 -12.943 1.00 0.00 C ATOM 864 O ASP A 63 -0.409 -4.892 -12.960 1.00 0.00 O ATOM 865 CB ASP A 63 2.609 -4.227 -11.366 1.00 0.00 C ATOM 866 CG ASP A 63 2.941 -3.970 -9.895 1.00 0.00 C ATOM 867 OD1 ASP A 63 2.529 -4.766 -9.067 1.00 0.00 O ATOM 868 OD2 ASP A 63 3.602 -2.982 -9.621 1.00 0.00 O ATOM 0 H ASP A 63 0.239 -4.977 -10.282 1.00 0.00 H new ATOM 0 HA ASP A 63 1.269 -2.613 -11.825 1.00 0.00 H new ATOM 0 HB2 ASP A 63 2.654 -5.295 -11.578 1.00 0.00 H new ATOM 0 HB3 ASP A 63 3.347 -3.743 -12.006 1.00 0.00 H new ATOM 873 N CYS A 64 1.439 -4.336 -14.007 1.00 0.00 N ATOM 874 CA CYS A 64 0.959 -4.974 -15.265 1.00 0.00 C ATOM 875 C CYS A 64 2.136 -5.554 -16.043 1.00 0.00 C ATOM 876 O CYS A 64 3.110 -4.873 -16.296 1.00 0.00 O ATOM 877 CB CYS A 64 0.239 -3.937 -16.125 1.00 0.00 C ATOM 878 SG CYS A 64 -0.161 -4.667 -17.731 1.00 0.00 S ATOM 0 H CYS A 64 2.362 -3.906 -14.060 1.00 0.00 H new ATOM 0 HA CYS A 64 0.269 -5.779 -15.012 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -0.672 -3.604 -15.627 1.00 0.00 H new ATOM 0 HB3 CYS A 64 0.869 -3.058 -16.259 1.00 0.00 H new ATOM 883 N PRO A 65 2.001 -6.803 -16.403 1.00 0.00 N ATOM 884 CA PRO A 65 3.028 -7.523 -17.162 1.00 0.00 C ATOM 885 C PRO A 65 2.942 -7.154 -18.648 1.00 0.00 C ATOM 886 O PRO A 65 2.433 -6.112 -19.009 1.00 0.00 O ATOM 887 CB PRO A 65 2.664 -8.991 -16.936 1.00 0.00 C ATOM 888 CG PRO A 65 1.171 -9.030 -16.549 1.00 0.00 C ATOM 889 CD PRO A 65 0.806 -7.618 -16.082 1.00 0.00 C ATOM 0 HA PRO A 65 4.046 -7.289 -16.851 1.00 0.00 H new ATOM 0 HB2 PRO A 65 2.844 -9.576 -17.838 1.00 0.00 H new ATOM 0 HB3 PRO A 65 3.279 -9.424 -16.147 1.00 0.00 H new ATOM 0 HG2 PRO A 65 0.558 -9.328 -17.399 1.00 0.00 H new ATOM 0 HG3 PRO A 65 0.994 -9.758 -15.757 1.00 0.00 H new ATOM 0 HD2 PRO A 65 -0.079 -7.245 -16.598 1.00 0.00 H new ATOM 0 HD3 PRO A 65 0.586 -7.597 -15.015 1.00 0.00 H new ATOM 897 N ARG A 66 3.434 -8.000 -19.513 1.00 0.00 N ATOM 898 CA ARG A 66 3.377 -7.696 -20.965 1.00 0.00 C ATOM 899 C ARG A 66 2.920 -8.942 -21.728 1.00 0.00 C ATOM 900 O ARG A 66 3.203 -10.057 -21.338 1.00 0.00 O ATOM 901 CB ARG A 66 4.764 -7.271 -21.454 1.00 0.00 C ATOM 902 CG ARG A 66 4.645 -6.630 -22.838 1.00 0.00 C ATOM 903 CD ARG A 66 5.363 -5.278 -22.839 1.00 0.00 C ATOM 904 NE ARG A 66 5.606 -4.845 -24.244 1.00 0.00 N ATOM 905 CZ ARG A 66 4.754 -4.056 -24.839 1.00 0.00 C ATOM 906 NH1 ARG A 66 3.479 -4.159 -24.583 1.00 0.00 N ATOM 907 NH2 ARG A 66 5.177 -3.161 -25.692 1.00 0.00 N ATOM 0 H ARG A 66 3.873 -8.889 -19.273 1.00 0.00 H new ATOM 0 HA ARG A 66 2.670 -6.885 -21.140 1.00 0.00 H new ATOM 0 HB2 ARG A 66 5.208 -6.565 -20.752 1.00 0.00 H new ATOM 0 HB3 ARG A 66 5.426 -8.136 -21.498 1.00 0.00 H new ATOM 0 HG2 ARG A 66 5.080 -7.285 -23.592 1.00 0.00 H new ATOM 0 HG3 ARG A 66 3.595 -6.496 -23.099 1.00 0.00 H new ATOM 0 HD2 ARG A 66 4.761 -4.534 -22.317 1.00 0.00 H new ATOM 0 HD3 ARG A 66 6.309 -5.356 -22.303 1.00 0.00 H new ATOM 0 HE ARG A 66 6.438 -5.165 -24.740 1.00 0.00 H new ATOM 0 HH11 ARG A 66 3.147 -4.857 -23.917 1.00 0.00 H new ATOM 0 HH12 ARG A 66 2.814 -3.542 -25.049 1.00 0.00 H new ATOM 0 HH21 ARG A 66 6.174 -3.079 -25.893 1.00 0.00 H new ATOM 0 HH22 ARG A 66 4.511 -2.544 -26.157 1.00 0.00 H new ATOM 921 N TYR A 67 2.213 -8.764 -22.813 1.00 0.00 N ATOM 922 CA TYR A 67 1.741 -9.938 -23.593 1.00 0.00 C ATOM 923 C TYR A 67 1.574 -9.554 -25.065 1.00 0.00 C ATOM 924 O TYR A 67 0.934 -10.252 -25.827 1.00 0.00 O ATOM 925 CB TYR A 67 0.406 -10.417 -23.035 1.00 0.00 C ATOM 926 CG TYR A 67 0.218 -11.882 -23.347 1.00 0.00 C ATOM 927 CD1 TYR A 67 0.898 -12.852 -22.601 1.00 0.00 C ATOM 928 CD2 TYR A 67 -0.639 -12.270 -24.385 1.00 0.00 C ATOM 929 CE1 TYR A 67 0.721 -14.210 -22.892 1.00 0.00 C ATOM 930 CE2 TYR A 67 -0.816 -13.627 -24.675 1.00 0.00 C ATOM 931 CZ TYR A 67 -0.136 -14.598 -23.929 1.00 0.00 C ATOM 932 OH TYR A 67 -0.312 -15.937 -24.217 1.00 0.00 O ATOM 0 H TYR A 67 1.944 -7.855 -23.190 1.00 0.00 H new ATOM 0 HA TYR A 67 2.477 -10.739 -23.515 1.00 0.00 H new ATOM 0 HB2 TYR A 67 0.374 -10.258 -21.957 1.00 0.00 H new ATOM 0 HB3 TYR A 67 -0.409 -9.836 -23.467 1.00 0.00 H new ATOM 0 HD1 TYR A 67 1.559 -12.553 -21.801 1.00 0.00 H new ATOM 0 HD2 TYR A 67 -1.163 -11.522 -24.961 1.00 0.00 H new ATOM 0 HE1 TYR A 67 1.246 -14.958 -22.317 1.00 0.00 H new ATOM 0 HE2 TYR A 67 -1.477 -13.926 -25.475 1.00 0.00 H new ATOM 0 HH TYR A 67 -0.940 -16.031 -24.964 1.00 0.00 H new ATOM 942 N HIS A 68 2.147 -8.456 -25.478 1.00 0.00 N ATOM 943 CA HIS A 68 2.021 -8.042 -26.904 1.00 0.00 C ATOM 944 C HIS A 68 3.167 -7.094 -27.261 1.00 0.00 C ATOM 945 O HIS A 68 3.663 -7.189 -28.370 1.00 0.00 O ATOM 946 CB HIS A 68 0.683 -7.329 -27.116 1.00 0.00 C ATOM 947 CG HIS A 68 -0.162 -8.127 -28.071 1.00 0.00 C ATOM 948 ND1 HIS A 68 -1.231 -8.899 -27.644 1.00 0.00 N ATOM 949 CD2 HIS A 68 -0.109 -8.282 -29.435 1.00 0.00 C ATOM 950 CE1 HIS A 68 -1.772 -9.479 -28.731 1.00 0.00 C ATOM 951 NE2 HIS A 68 -1.126 -9.136 -29.849 1.00 0.00 N ATOM 952 OXT HIS A 68 3.529 -6.290 -26.418 1.00 0.00 O ATOM 0 H HIS A 68 2.696 -7.829 -24.890 1.00 0.00 H new ATOM 0 HA HIS A 68 2.065 -8.924 -27.543 1.00 0.00 H new ATOM 0 HB2 HIS A 68 0.165 -7.213 -26.164 1.00 0.00 H new ATOM 0 HB3 HIS A 68 0.851 -6.327 -27.511 1.00 0.00 H new ATOM 0 HD2 HIS A 68 0.613 -7.812 -30.087 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -2.625 -10.141 -28.703 1.00 0.00 H new ATOM 0 HE2 HIS A 68 -1.334 -9.436 -30.801 1.00 0.00 H new