USER MOD reduce.3.24.130724 H: found=0, std=0, add=423, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 416 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 34 CYS SG : rot -179:sc= 1.65 USER MOD Set 1.2: A 37 CYS SG : rot -19:sc= -0.591 USER MOD Set 1.3: A 55 CYS SG : rot -135:sc= -0.203 USER MOD Set 1.4: A 58 CYS SG : rot 85:sc= -0.692 USER MOD Set 2.1: A 22 TYR OH : rot 149:sc= 0.0562 USER MOD Set 2.2: A 53 TYR OH : rot 180:sc= 0 USER MOD Set 3.1: A 8 CYS SG : rot -153:sc= 1.7 USER MOD Set 3.2: A 11 CYS SG : rot -16:sc= -0.17 USER MOD Set 3.3: A 28 HIS : no HE2:sc= -7.26! C(o=-7!,f=-7.4!) USER MOD Set 3.4: A 31 CYS SG : rot 23:sc= -1.23 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) 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 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= -0.0467 K(o=-0.047,f=-1.7!) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 THR OG1 : rot 132:sc= 0.177 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ -158:sc= -0.0681 (180deg=-0.357) USER MOD Single : A 44 GLN : amide:sc= -1.2 K(o=-1.2,f=-0.65) USER MOD Single : A 47 THR OG1 : rot 146:sc= 0.572 USER MOD Single : A 52 GLN : amide:sc= -1.37 X(o=-1.4,f=-1.2) USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 ASN : amide:sc= -0.0125 X(o=-0.012,f=-0.38) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 8.934 -14.299 -0.657 1.00 0.00 N ATOM 60 CA GLY A 7 8.819 -12.854 -0.594 1.00 0.00 C ATOM 61 C GLY A 7 7.928 -12.294 -1.685 1.00 0.00 C ATOM 62 O GLY A 7 7.707 -12.942 -2.709 1.00 0.00 O ATOM 0 HA2 GLY A 7 8.421 -12.567 0.379 1.00 0.00 H new ATOM 0 HA3 GLY A 7 9.811 -12.410 -0.676 1.00 0.00 H new ATOM 66 N CYS A 8 7.414 -11.089 -1.467 1.00 0.00 N ATOM 67 CA CYS A 8 6.540 -10.443 -2.438 1.00 0.00 C ATOM 68 C CYS A 8 7.198 -10.393 -3.814 1.00 0.00 C ATOM 69 O CYS A 8 8.309 -10.889 -4.001 1.00 0.00 O ATOM 70 CB CYS A 8 6.188 -9.027 -1.977 1.00 0.00 C ATOM 71 SG CYS A 8 7.539 -7.821 -2.183 1.00 0.00 S ATOM 0 H CYS A 8 7.588 -10.539 -0.625 1.00 0.00 H new ATOM 0 HA CYS A 8 5.625 -11.031 -2.513 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.318 -8.681 -2.535 1.00 0.00 H new ATOM 0 HB3 CYS A 8 5.901 -9.059 -0.926 1.00 0.00 H new ATOM 0 HG CYS A 8 7.408 -6.869 -1.307 1.00 0.00 H new ATOM 76 N VAL A 9 6.505 -9.789 -4.774 1.00 0.00 N ATOM 77 CA VAL A 9 7.022 -9.672 -6.132 1.00 0.00 C ATOM 78 C VAL A 9 7.525 -8.260 -6.409 1.00 0.00 C ATOM 79 O VAL A 9 8.288 -8.033 -7.349 1.00 0.00 O ATOM 80 CB VAL A 9 5.949 -10.036 -7.175 1.00 0.00 C ATOM 81 CG1 VAL A 9 5.504 -11.480 -7.001 1.00 0.00 C ATOM 82 CG2 VAL A 9 4.764 -9.088 -7.072 1.00 0.00 C ATOM 0 H VAL A 9 5.584 -9.373 -4.636 1.00 0.00 H new ATOM 0 HA VAL A 9 7.852 -10.374 -6.215 1.00 0.00 H new ATOM 0 HB VAL A 9 6.383 -9.932 -8.170 1.00 0.00 H new ATOM 0 HG11 VAL A 9 4.746 -11.719 -7.746 1.00 0.00 H new ATOM 0 HG12 VAL A 9 6.360 -12.142 -7.129 1.00 0.00 H new ATOM 0 HG13 VAL A 9 5.087 -11.614 -6.003 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.015 -9.359 -7.816 1.00 0.00 H new ATOM 0 HG22 VAL A 9 4.328 -9.158 -6.076 1.00 0.00 H new ATOM 0 HG23 VAL A 9 5.099 -8.066 -7.250 1.00 0.00 H new ATOM 92 N LYS A 10 7.094 -7.312 -5.584 1.00 0.00 N ATOM 93 CA LYS A 10 7.501 -5.920 -5.737 1.00 0.00 C ATOM 94 C LYS A 10 8.955 -5.729 -5.317 1.00 0.00 C ATOM 95 O LYS A 10 9.843 -5.595 -6.159 1.00 0.00 O ATOM 96 CB LYS A 10 6.595 -5.008 -4.907 1.00 0.00 C ATOM 97 CG LYS A 10 7.001 -3.545 -4.951 1.00 0.00 C ATOM 98 CD LYS A 10 6.548 -2.878 -6.239 1.00 0.00 C ATOM 99 CE LYS A 10 6.934 -1.408 -6.272 1.00 0.00 C ATOM 100 NZ LYS A 10 8.362 -1.217 -6.651 1.00 0.00 N ATOM 0 H LYS A 10 6.462 -7.482 -4.802 1.00 0.00 H new ATOM 0 HA LYS A 10 7.407 -5.654 -6.790 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.570 -5.103 -5.266 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.602 -5.348 -3.871 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.570 -3.021 -4.098 1.00 0.00 H new ATOM 0 HG3 LYS A 10 8.084 -3.464 -4.860 1.00 0.00 H new ATOM 0 HD2 LYS A 10 6.993 -3.391 -7.091 1.00 0.00 H new ATOM 0 HD3 LYS A 10 5.467 -2.973 -6.338 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.296 -0.881 -6.982 1.00 0.00 H new ATOM 0 HE3 LYS A 10 6.756 -0.964 -5.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 8.585 -0.201 -6.662 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 8.972 -1.698 -5.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 8.527 -1.618 -7.596 1.00 0.00 H new ATOM 114 N CYS A 11 9.192 -5.720 -4.010 1.00 0.00 N ATOM 115 CA CYS A 11 10.538 -5.546 -3.477 1.00 0.00 C ATOM 116 C CYS A 11 11.246 -6.891 -3.341 1.00 0.00 C ATOM 117 O CYS A 11 12.452 -6.948 -3.105 1.00 0.00 O ATOM 118 CB CYS A 11 10.485 -4.846 -2.118 1.00 0.00 C ATOM 119 SG CYS A 11 9.775 -5.864 -0.784 1.00 0.00 S ATOM 0 H CYS A 11 8.469 -5.831 -3.299 1.00 0.00 H new ATOM 0 HA CYS A 11 11.101 -4.927 -4.175 1.00 0.00 H new ATOM 0 HB2 CYS A 11 11.495 -4.548 -1.835 1.00 0.00 H new ATOM 0 HB3 CYS A 11 9.899 -3.932 -2.215 1.00 0.00 H new ATOM 0 HG CYS A 11 9.143 -6.876 -1.300 1.00 0.00 H new ATOM 124 N ASN A 12 10.487 -7.971 -3.493 1.00 0.00 N ATOM 125 CA ASN A 12 11.042 -9.316 -3.387 1.00 0.00 C ATOM 126 C ASN A 12 11.584 -9.572 -1.984 1.00 0.00 C ATOM 127 O ASN A 12 12.745 -9.946 -1.813 1.00 0.00 O ATOM 128 CB ASN A 12 12.154 -9.514 -4.420 1.00 0.00 C ATOM 129 CG ASN A 12 11.625 -10.022 -5.747 1.00 0.00 C ATOM 130 OD1 ASN A 12 11.159 -11.157 -5.850 1.00 0.00 O ATOM 131 ND2 ASN A 12 11.697 -9.181 -6.773 1.00 0.00 N ATOM 0 H ASN A 12 9.487 -7.942 -3.690 1.00 0.00 H new ATOM 0 HA ASN A 12 10.241 -10.029 -3.583 1.00 0.00 H new ATOM 0 HB2 ASN A 12 12.673 -8.569 -4.577 1.00 0.00 H new ATOM 0 HB3 ASN A 12 12.887 -10.220 -4.030 1.00 0.00 H new ATOM 0 HD21 ASN A 12 11.358 -9.467 -7.692 1.00 0.00 H new ATOM 0 HD22 ASN A 12 12.091 -8.249 -6.642 1.00 0.00 H new ATOM 138 N LYS A 13 10.736 -9.369 -0.982 1.00 0.00 N ATOM 139 CA LYS A 13 11.127 -9.579 0.407 1.00 0.00 C ATOM 140 C LYS A 13 10.090 -10.420 1.143 1.00 0.00 C ATOM 141 O LYS A 13 8.889 -10.279 0.917 1.00 0.00 O ATOM 142 CB LYS A 13 11.306 -8.235 1.117 1.00 0.00 C ATOM 143 CG LYS A 13 12.508 -7.444 0.629 1.00 0.00 C ATOM 144 CD LYS A 13 13.756 -7.776 1.429 1.00 0.00 C ATOM 145 CE LYS A 13 13.806 -6.996 2.733 1.00 0.00 C ATOM 146 NZ LYS A 13 14.611 -7.699 3.770 1.00 0.00 N ATOM 0 H LYS A 13 9.772 -9.059 -1.106 1.00 0.00 H new ATOM 0 HA LYS A 13 12.076 -10.116 0.414 1.00 0.00 H new ATOM 0 HB2 LYS A 13 10.406 -7.636 0.976 1.00 0.00 H new ATOM 0 HB3 LYS A 13 11.407 -8.410 2.188 1.00 0.00 H new ATOM 0 HG2 LYS A 13 12.683 -7.659 -0.425 1.00 0.00 H new ATOM 0 HG3 LYS A 13 12.298 -6.377 0.706 1.00 0.00 H new ATOM 0 HD2 LYS A 13 13.779 -8.845 1.642 1.00 0.00 H new ATOM 0 HD3 LYS A 13 14.641 -7.550 0.835 1.00 0.00 H new ATOM 0 HE2 LYS A 13 14.232 -6.010 2.550 1.00 0.00 H new ATOM 0 HE3 LYS A 13 12.792 -6.842 3.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 14.620 -7.135 4.644 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 14.190 -8.630 3.964 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 15.585 -7.824 3.428 1.00 0.00 H new ATOM 160 N ALA A 14 10.562 -11.295 2.026 1.00 0.00 N ATOM 161 CA ALA A 14 9.675 -12.156 2.797 1.00 0.00 C ATOM 162 C ALA A 14 8.508 -11.364 3.377 1.00 0.00 C ATOM 163 O ALA A 14 8.676 -10.226 3.818 1.00 0.00 O ATOM 164 CB ALA A 14 10.448 -12.850 3.909 1.00 0.00 C ATOM 0 H ALA A 14 11.554 -11.426 2.224 1.00 0.00 H new ATOM 0 HA ALA A 14 9.269 -12.912 2.125 1.00 0.00 H new ATOM 0 HB1 ALA A 14 9.773 -13.490 4.477 1.00 0.00 H new ATOM 0 HB2 ALA A 14 11.244 -13.456 3.476 1.00 0.00 H new ATOM 0 HB3 ALA A 14 10.882 -12.102 4.572 1.00 0.00 H new ATOM 170 N ILE A 15 7.327 -11.971 3.373 1.00 0.00 N ATOM 171 CA ILE A 15 6.132 -11.322 3.899 1.00 0.00 C ATOM 172 C ILE A 15 5.923 -11.665 5.370 1.00 0.00 C ATOM 173 O ILE A 15 6.054 -12.820 5.775 1.00 0.00 O ATOM 174 CB ILE A 15 4.876 -11.726 3.105 1.00 0.00 C ATOM 175 CG1 ILE A 15 5.003 -11.282 1.646 1.00 0.00 C ATOM 176 CG2 ILE A 15 3.631 -11.124 3.741 1.00 0.00 C ATOM 177 CD1 ILE A 15 3.875 -11.772 0.765 1.00 0.00 C ATOM 0 H ILE A 15 7.171 -12.912 3.011 1.00 0.00 H new ATOM 0 HA ILE A 15 6.285 -10.248 3.797 1.00 0.00 H new ATOM 0 HB ILE A 15 4.784 -12.812 3.128 1.00 0.00 H new ATOM 0 HG12 ILE A 15 5.036 -10.193 1.608 1.00 0.00 H new ATOM 0 HG13 ILE A 15 5.950 -11.644 1.245 1.00 0.00 H new ATOM 0 HG21 ILE A 15 2.751 -11.418 3.169 1.00 0.00 H new ATOM 0 HG22 ILE A 15 3.535 -11.485 4.765 1.00 0.00 H new ATOM 0 HG23 ILE A 15 3.714 -10.037 3.745 1.00 0.00 H new ATOM 0 HD11 ILE A 15 4.030 -11.420 -0.255 1.00 0.00 H new ATOM 0 HD12 ILE A 15 3.854 -12.862 0.773 1.00 0.00 H new ATOM 0 HD13 ILE A 15 2.927 -11.388 1.141 1.00 0.00 H new ATOM 189 N THR A 16 5.593 -10.653 6.167 1.00 0.00 N ATOM 190 CA THR A 16 5.365 -10.846 7.593 1.00 0.00 C ATOM 191 C THR A 16 4.151 -11.736 7.839 1.00 0.00 C ATOM 192 O THR A 16 3.495 -12.181 6.898 1.00 0.00 O ATOM 193 CB THR A 16 5.157 -9.502 8.316 1.00 0.00 C ATOM 194 OG1 THR A 16 4.092 -8.772 7.697 1.00 0.00 O ATOM 195 CG2 THR A 16 6.431 -8.671 8.290 1.00 0.00 C ATOM 0 H THR A 16 5.478 -9.691 5.848 1.00 0.00 H new ATOM 0 HA THR A 16 6.256 -11.331 7.993 1.00 0.00 H new ATOM 0 HB THR A 16 4.899 -9.709 9.354 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.965 -7.920 8.164 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.260 -7.726 8.806 1.00 0.00 H new ATOM 0 HG22 THR A 16 7.232 -9.217 8.788 1.00 0.00 H new ATOM 0 HG23 THR A 16 6.715 -8.473 7.257 1.00 0.00 H new ATOM 203 N SER A 17 3.858 -11.990 9.111 1.00 0.00 N ATOM 204 CA SER A 17 2.724 -12.829 9.481 1.00 0.00 C ATOM 205 C SER A 17 1.426 -12.029 9.459 1.00 0.00 C ATOM 206 O SER A 17 0.562 -12.202 10.318 1.00 0.00 O ATOM 207 CB SER A 17 2.941 -13.433 10.870 1.00 0.00 C ATOM 208 OG SER A 17 4.212 -14.054 10.963 1.00 0.00 O ATOM 0 H SER A 17 4.390 -11.627 9.902 1.00 0.00 H new ATOM 0 HA SER A 17 2.646 -13.634 8.751 1.00 0.00 H new ATOM 0 HB2 SER A 17 2.858 -12.653 11.626 1.00 0.00 H new ATOM 0 HB3 SER A 17 2.160 -14.164 11.078 1.00 0.00 H new ATOM 0 HG SER A 17 4.327 -14.431 11.860 1.00 0.00 H new ATOM 214 N GLY A 18 1.296 -11.150 8.469 1.00 0.00 N ATOM 215 CA GLY A 18 0.101 -10.335 8.353 1.00 0.00 C ATOM 216 C GLY A 18 0.186 -9.341 7.212 1.00 0.00 C ATOM 217 O GLY A 18 -0.158 -8.171 7.372 1.00 0.00 O ATOM 0 H GLY A 18 1.997 -10.988 7.746 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -0.763 -10.982 8.203 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -0.061 -9.798 9.288 1.00 0.00 H new ATOM 221 N GLY A 19 0.647 -9.808 6.055 1.00 0.00 N ATOM 222 CA GLY A 19 0.769 -8.938 4.900 1.00 0.00 C ATOM 223 C GLY A 19 -0.511 -8.864 4.092 1.00 0.00 C ATOM 224 O GLY A 19 -1.606 -8.826 4.653 1.00 0.00 O ATOM 0 H GLY A 19 0.938 -10.773 5.897 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.045 -7.937 5.231 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.577 -9.297 4.263 1.00 0.00 H new ATOM 228 N ILE A 20 -0.373 -8.841 2.770 1.00 0.00 N ATOM 229 CA ILE A 20 -1.528 -8.770 1.884 1.00 0.00 C ATOM 230 C ILE A 20 -1.269 -9.520 0.582 1.00 0.00 C ATOM 231 O ILE A 20 -0.145 -9.543 0.079 1.00 0.00 O ATOM 232 CB ILE A 20 -1.899 -7.311 1.558 1.00 0.00 C ATOM 233 CG1 ILE A 20 -0.731 -6.608 0.864 1.00 0.00 C ATOM 234 CG2 ILE A 20 -2.293 -6.569 2.827 1.00 0.00 C ATOM 235 CD1 ILE A 20 -1.157 -5.450 -0.012 1.00 0.00 C ATOM 0 H ILE A 20 0.526 -8.870 2.290 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.359 -9.238 2.411 1.00 0.00 H new ATOM 0 HB ILE A 20 -2.753 -7.311 0.880 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -0.035 -6.244 1.620 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.190 -7.333 0.256 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -2.552 -5.539 2.581 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.152 -7.060 3.284 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -1.457 -6.575 3.526 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.278 -4.999 -0.472 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -1.829 -5.811 -0.791 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -1.672 -4.705 0.595 1.00 0.00 H new ATOM 247 N THR A 21 -2.317 -10.131 0.038 1.00 0.00 N ATOM 248 CA THR A 21 -2.203 -10.881 -1.206 1.00 0.00 C ATOM 249 C THR A 21 -3.002 -10.218 -2.323 1.00 0.00 C ATOM 250 O THR A 21 -4.220 -10.067 -2.224 1.00 0.00 O ATOM 251 CB THR A 21 -2.691 -12.332 -1.034 1.00 0.00 C ATOM 252 OG1 THR A 21 -2.060 -12.929 0.104 1.00 0.00 O ATOM 253 CG2 THR A 21 -2.389 -13.155 -2.277 1.00 0.00 C ATOM 0 H THR A 21 -3.254 -10.121 0.440 1.00 0.00 H new ATOM 0 HA THR A 21 -1.146 -10.890 -1.474 1.00 0.00 H new ATOM 0 HB THR A 21 -3.770 -12.314 -0.883 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.377 -13.851 0.208 1.00 0.00 H new ATOM 0 HG21 THR A 21 -2.743 -14.176 -2.132 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.894 -12.715 -3.137 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.314 -13.165 -2.454 1.00 0.00 H new ATOM 261 N TYR A 22 -2.309 -9.823 -3.385 1.00 0.00 N ATOM 262 CA TYR A 22 -2.953 -9.174 -4.520 1.00 0.00 C ATOM 263 C TYR A 22 -2.860 -10.044 -5.770 1.00 0.00 C ATOM 264 O TYR A 22 -1.855 -10.717 -5.997 1.00 0.00 O ATOM 265 CB TYR A 22 -2.314 -7.810 -4.786 1.00 0.00 C ATOM 266 CG TYR A 22 -2.647 -7.239 -6.146 1.00 0.00 C ATOM 267 CD1 TYR A 22 -3.953 -6.902 -6.478 1.00 0.00 C ATOM 268 CD2 TYR A 22 -1.656 -7.039 -7.099 1.00 0.00 C ATOM 269 CE1 TYR A 22 -4.262 -6.381 -7.720 1.00 0.00 C ATOM 270 CE2 TYR A 22 -1.955 -6.517 -8.342 1.00 0.00 C ATOM 271 CZ TYR A 22 -3.260 -6.190 -8.648 1.00 0.00 C ATOM 272 OH TYR A 22 -3.562 -5.671 -9.886 1.00 0.00 O ATOM 0 H TYR A 22 -1.301 -9.941 -3.483 1.00 0.00 H new ATOM 0 HA TYR A 22 -4.006 -9.033 -4.275 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -2.640 -7.109 -4.017 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -1.232 -7.901 -4.695 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -4.740 -7.050 -5.753 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -0.634 -7.296 -6.864 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -5.283 -6.125 -7.963 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -1.172 -6.366 -9.070 1.00 0.00 H new ATOM 0 HH TYR A 22 -2.800 -5.152 -10.218 1.00 0.00 H new ATOM 282 N GLN A 23 -3.916 -10.023 -6.578 1.00 0.00 N ATOM 283 CA GLN A 23 -3.953 -10.809 -7.805 1.00 0.00 C ATOM 284 C GLN A 23 -3.403 -12.212 -7.570 1.00 0.00 C ATOM 285 O GLN A 23 -2.650 -12.739 -8.389 1.00 0.00 O ATOM 286 CB GLN A 23 -3.153 -10.112 -8.907 1.00 0.00 C ATOM 287 CG GLN A 23 -3.942 -9.047 -9.651 1.00 0.00 C ATOM 288 CD GLN A 23 -4.817 -9.626 -10.746 1.00 0.00 C ATOM 289 OE1 GLN A 23 -4.779 -10.827 -11.017 1.00 0.00 O ATOM 290 NE2 GLN A 23 -5.612 -8.774 -11.382 1.00 0.00 N ATOM 0 H GLN A 23 -4.756 -9.471 -6.405 1.00 0.00 H new ATOM 0 HA GLN A 23 -4.993 -10.895 -8.120 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -2.267 -9.655 -8.467 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -2.805 -10.859 -9.620 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -4.566 -8.502 -8.943 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -3.250 -8.326 -10.087 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -5.611 -7.787 -11.125 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -6.223 -9.106 -12.128 1.00 0.00 H new ATOM 299 N ASP A 24 -3.783 -12.810 -6.447 1.00 0.00 N ATOM 300 CA ASP A 24 -3.328 -14.153 -6.104 1.00 0.00 C ATOM 301 C ASP A 24 -1.806 -14.207 -6.026 1.00 0.00 C ATOM 302 O ASP A 24 -1.186 -15.171 -6.475 1.00 0.00 O ATOM 303 CB ASP A 24 -3.835 -15.164 -7.133 1.00 0.00 C ATOM 304 CG ASP A 24 -3.573 -16.598 -6.714 1.00 0.00 C ATOM 305 OD1 ASP A 24 -3.495 -16.853 -5.494 1.00 0.00 O ATOM 306 OD2 ASP A 24 -3.445 -17.463 -7.605 1.00 0.00 O ATOM 0 H ASP A 24 -4.405 -12.387 -5.758 1.00 0.00 H new ATOM 0 HA ASP A 24 -3.733 -14.409 -5.125 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -4.905 -15.022 -7.281 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -3.353 -14.975 -8.092 1.00 0.00 H new ATOM 311 N GLN A 25 -1.210 -13.165 -5.454 1.00 0.00 N ATOM 312 CA GLN A 25 0.240 -13.095 -5.319 1.00 0.00 C ATOM 313 C GLN A 25 0.633 -12.365 -4.039 1.00 0.00 C ATOM 314 O GLN A 25 -0.112 -11.537 -3.514 1.00 0.00 O ATOM 315 CB GLN A 25 0.852 -12.389 -6.531 1.00 0.00 C ATOM 316 CG GLN A 25 1.036 -13.298 -7.736 1.00 0.00 C ATOM 317 CD GLN A 25 1.955 -12.700 -8.783 1.00 0.00 C ATOM 318 OE1 GLN A 25 2.955 -13.307 -9.167 1.00 0.00 O ATOM 319 NE2 GLN A 25 1.621 -11.503 -9.251 1.00 0.00 N ATOM 0 H GLN A 25 -1.709 -12.359 -5.077 1.00 0.00 H new ATOM 0 HA GLN A 25 0.625 -14.114 -5.267 1.00 0.00 H new ATOM 0 HB2 GLN A 25 0.215 -11.551 -6.813 1.00 0.00 H new ATOM 0 HB3 GLN A 25 1.819 -11.973 -6.249 1.00 0.00 H new ATOM 0 HG2 GLN A 25 1.441 -14.255 -7.406 1.00 0.00 H new ATOM 0 HG3 GLN A 25 0.064 -13.501 -8.185 1.00 0.00 H new ATOM 0 HE21 GLN A 25 0.783 -11.036 -8.905 1.00 0.00 H new ATOM 0 HE22 GLN A 25 2.202 -11.051 -9.957 1.00 0.00 H new ATOM 328 N PRO A 26 1.831 -12.677 -3.523 1.00 0.00 N ATOM 329 CA PRO A 26 2.350 -12.062 -2.298 1.00 0.00 C ATOM 330 C PRO A 26 2.708 -10.593 -2.493 1.00 0.00 C ATOM 331 O PRO A 26 3.583 -10.259 -3.293 1.00 0.00 O ATOM 332 CB PRO A 26 3.605 -12.883 -1.993 1.00 0.00 C ATOM 333 CG PRO A 26 4.034 -13.424 -3.313 1.00 0.00 C ATOM 334 CD PRO A 26 2.771 -13.655 -4.096 1.00 0.00 C ATOM 0 HA PRO A 26 1.613 -12.070 -1.495 1.00 0.00 H new ATOM 0 HB2 PRO A 26 4.384 -12.265 -1.547 1.00 0.00 H new ATOM 0 HB3 PRO A 26 3.391 -13.685 -1.287 1.00 0.00 H new ATOM 0 HG2 PRO A 26 4.690 -12.722 -3.828 1.00 0.00 H new ATOM 0 HG3 PRO A 26 4.593 -14.352 -3.191 1.00 0.00 H new ATOM 0 HD2 PRO A 26 2.923 -13.489 -5.162 1.00 0.00 H new ATOM 0 HD3 PRO A 26 2.408 -14.676 -3.981 1.00 0.00 H new ATOM 342 N TRP A 27 2.028 -9.720 -1.759 1.00 0.00 N ATOM 343 CA TRP A 27 2.276 -8.286 -1.852 1.00 0.00 C ATOM 344 C TRP A 27 2.390 -7.662 -0.466 1.00 0.00 C ATOM 345 O TRP A 27 1.837 -8.180 0.506 1.00 0.00 O ATOM 346 CB TRP A 27 1.157 -7.605 -2.642 1.00 0.00 C ATOM 347 CG TRP A 27 1.344 -7.686 -4.126 1.00 0.00 C ATOM 348 CD1 TRP A 27 0.967 -8.712 -4.945 1.00 0.00 C ATOM 349 CD2 TRP A 27 1.954 -6.701 -4.968 1.00 0.00 C ATOM 350 NE1 TRP A 27 1.307 -8.425 -6.245 1.00 0.00 N ATOM 351 CE2 TRP A 27 1.913 -7.197 -6.286 1.00 0.00 C ATOM 352 CE3 TRP A 27 2.530 -5.449 -4.737 1.00 0.00 C ATOM 353 CZ2 TRP A 27 2.427 -6.484 -7.366 1.00 0.00 C ATOM 354 CZ3 TRP A 27 3.040 -4.743 -5.810 1.00 0.00 C ATOM 355 CH2 TRP A 27 2.985 -5.261 -7.111 1.00 0.00 C ATOM 0 H TRP A 27 1.301 -9.980 -1.093 1.00 0.00 H new ATOM 0 HA TRP A 27 3.221 -8.139 -2.374 1.00 0.00 H new ATOM 0 HB2 TRP A 27 0.204 -8.064 -2.377 1.00 0.00 H new ATOM 0 HB3 TRP A 27 1.099 -6.557 -2.347 1.00 0.00 H new ATOM 0 HD1 TRP A 27 0.474 -9.616 -4.619 1.00 0.00 H new ATOM 0 HE1 TRP A 27 1.136 -9.029 -7.049 1.00 0.00 H new ATOM 0 HE3 TRP A 27 2.576 -5.041 -3.738 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 2.387 -6.882 -8.369 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 3.489 -3.775 -5.643 1.00 0.00 H new ATOM 0 HH2 TRP A 27 3.391 -4.684 -7.928 1.00 0.00 H new ATOM 366 N HIS A 28 3.109 -6.547 -0.380 1.00 0.00 N ATOM 367 CA HIS A 28 3.293 -5.852 0.889 1.00 0.00 C ATOM 368 C HIS A 28 2.412 -4.609 0.961 1.00 0.00 C ATOM 369 O HIS A 28 1.959 -4.098 -0.062 1.00 0.00 O ATOM 370 CB HIS A 28 4.760 -5.462 1.072 1.00 0.00 C ATOM 371 CG HIS A 28 5.681 -6.637 1.203 1.00 0.00 C ATOM 372 ND1 HIS A 28 7.022 -6.513 1.496 1.00 0.00 N ATOM 373 CD2 HIS A 28 5.445 -7.964 1.080 1.00 0.00 C ATOM 374 CE1 HIS A 28 7.573 -7.713 1.546 1.00 0.00 C ATOM 375 NE2 HIS A 28 6.636 -8.611 1.298 1.00 0.00 N ATOM 0 H HIS A 28 3.573 -6.106 -1.174 1.00 0.00 H new ATOM 0 HA HIS A 28 3.001 -6.529 1.692 1.00 0.00 H new ATOM 0 HB2 HIS A 28 5.075 -4.857 0.222 1.00 0.00 H new ATOM 0 HB3 HIS A 28 4.853 -4.837 1.960 1.00 0.00 H new ATOM 0 HD1 HIS A 28 7.513 -5.632 1.650 1.00 0.00 H new ATOM 0 HD2 HIS A 28 4.496 -8.428 0.853 1.00 0.00 H new ATOM 0 HE1 HIS A 28 8.612 -7.924 1.754 1.00 0.00 H new ATOM 383 N ALA A 29 2.171 -4.130 2.177 1.00 0.00 N ATOM 384 CA ALA A 29 1.345 -2.947 2.382 1.00 0.00 C ATOM 385 C ALA A 29 1.960 -1.724 1.711 1.00 0.00 C ATOM 386 O ALA A 29 1.248 -0.870 1.183 1.00 0.00 O ATOM 387 CB ALA A 29 1.148 -2.692 3.870 1.00 0.00 C ATOM 0 H ALA A 29 2.536 -4.543 3.035 1.00 0.00 H new ATOM 0 HA ALA A 29 0.373 -3.130 1.924 1.00 0.00 H new ATOM 0 HB1 ALA A 29 0.529 -1.805 4.008 1.00 0.00 H new ATOM 0 HB2 ALA A 29 0.657 -3.552 4.325 1.00 0.00 H new ATOM 0 HB3 ALA A 29 2.117 -2.536 4.344 1.00 0.00 H new ATOM 393 N ASP A 30 3.286 -1.647 1.735 1.00 0.00 N ATOM 394 CA ASP A 30 3.998 -0.528 1.128 1.00 0.00 C ATOM 395 C ASP A 30 4.240 -0.780 -0.357 1.00 0.00 C ATOM 396 O ASP A 30 4.410 0.158 -1.137 1.00 0.00 O ATOM 397 CB ASP A 30 5.330 -0.295 1.842 1.00 0.00 C ATOM 398 CG ASP A 30 6.322 -1.414 1.597 1.00 0.00 C ATOM 399 OD1 ASP A 30 6.860 -1.493 0.473 1.00 0.00 O ATOM 400 OD2 ASP A 30 6.560 -2.211 2.528 1.00 0.00 O ATOM 0 H ASP A 30 3.890 -2.346 2.168 1.00 0.00 H new ATOM 0 HA ASP A 30 3.379 0.363 1.231 1.00 0.00 H new ATOM 0 HB2 ASP A 30 5.760 0.648 1.504 1.00 0.00 H new ATOM 0 HB3 ASP A 30 5.153 -0.199 2.913 1.00 0.00 H new ATOM 405 N CYS A 31 4.256 -2.052 -0.741 1.00 0.00 N ATOM 406 CA CYS A 31 4.479 -2.428 -2.132 1.00 0.00 C ATOM 407 C CYS A 31 3.173 -2.395 -2.921 1.00 0.00 C ATOM 408 O CYS A 31 3.175 -2.209 -4.138 1.00 0.00 O ATOM 409 CB CYS A 31 5.101 -3.824 -2.211 1.00 0.00 C ATOM 410 SG CYS A 31 6.793 -3.923 -1.543 1.00 0.00 S ATOM 0 H CYS A 31 4.117 -2.840 -0.108 1.00 0.00 H new ATOM 0 HA CYS A 31 5.167 -1.706 -2.572 1.00 0.00 H new ATOM 0 HB2 CYS A 31 4.466 -4.524 -1.668 1.00 0.00 H new ATOM 0 HB3 CYS A 31 5.113 -4.146 -3.252 1.00 0.00 H new ATOM 0 HG CYS A 31 6.984 -2.953 -0.698 1.00 0.00 H new ATOM 415 N PHE A 32 2.060 -2.578 -2.219 1.00 0.00 N ATOM 416 CA PHE A 32 0.747 -2.570 -2.852 1.00 0.00 C ATOM 417 C PHE A 32 0.226 -1.144 -3.008 1.00 0.00 C ATOM 418 O PHE A 32 -0.975 -0.895 -2.907 1.00 0.00 O ATOM 419 CB PHE A 32 -0.244 -3.399 -2.033 1.00 0.00 C ATOM 420 CG PHE A 32 -1.535 -3.671 -2.749 1.00 0.00 C ATOM 421 CD1 PHE A 32 -1.535 -4.108 -4.064 1.00 0.00 C ATOM 422 CD2 PHE A 32 -2.750 -3.490 -2.108 1.00 0.00 C ATOM 423 CE1 PHE A 32 -2.722 -4.359 -4.727 1.00 0.00 C ATOM 424 CE2 PHE A 32 -3.940 -3.740 -2.765 1.00 0.00 C ATOM 425 CZ PHE A 32 -3.926 -4.174 -4.076 1.00 0.00 C ATOM 0 H PHE A 32 2.041 -2.734 -1.211 1.00 0.00 H new ATOM 0 HA PHE A 32 0.848 -3.012 -3.843 1.00 0.00 H new ATOM 0 HB2 PHE A 32 0.221 -4.348 -1.767 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -0.458 -2.877 -1.100 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -0.596 -4.254 -4.577 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -2.767 -3.150 -1.083 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -2.708 -4.699 -5.752 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -4.880 -3.596 -2.253 1.00 0.00 H new ATOM 0 HZ PHE A 32 -4.855 -4.368 -4.591 1.00 0.00 H new ATOM 435 N VAL A 33 1.140 -0.210 -3.254 1.00 0.00 N ATOM 436 CA VAL A 33 0.775 1.191 -3.424 1.00 0.00 C ATOM 437 C VAL A 33 1.001 1.647 -4.861 1.00 0.00 C ATOM 438 O VAL A 33 1.709 0.994 -5.627 1.00 0.00 O ATOM 439 CB VAL A 33 1.580 2.100 -2.476 1.00 0.00 C ATOM 440 CG1 VAL A 33 1.335 1.711 -1.026 1.00 0.00 C ATOM 441 CG2 VAL A 33 3.063 2.037 -2.810 1.00 0.00 C ATOM 0 H VAL A 33 2.139 -0.399 -3.340 1.00 0.00 H new ATOM 0 HA VAL A 33 -0.285 1.274 -3.182 1.00 0.00 H new ATOM 0 HB VAL A 33 1.243 3.127 -2.613 1.00 0.00 H new ATOM 0 HG11 VAL A 33 1.912 2.364 -0.372 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.274 1.812 -0.796 1.00 0.00 H new ATOM 0 HG13 VAL A 33 1.643 0.677 -0.870 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.617 2.685 -2.131 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.417 1.012 -2.703 1.00 0.00 H new ATOM 0 HG23 VAL A 33 3.219 2.369 -3.836 1.00 0.00 H new ATOM 451 N CYS A 34 0.394 2.773 -5.221 1.00 0.00 N ATOM 452 CA CYS A 34 0.527 3.318 -6.566 1.00 0.00 C ATOM 453 C CYS A 34 1.979 3.682 -6.864 1.00 0.00 C ATOM 454 O CYS A 34 2.828 3.676 -5.972 1.00 0.00 O ATOM 455 CB CYS A 34 -0.363 4.551 -6.730 1.00 0.00 C ATOM 456 SG CYS A 34 0.281 6.048 -5.916 1.00 0.00 S ATOM 0 H CYS A 34 -0.195 3.326 -4.599 1.00 0.00 H new ATOM 0 HA CYS A 34 0.210 2.553 -7.274 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.490 4.755 -7.793 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.351 4.328 -6.328 1.00 0.00 H new ATOM 0 HG CYS A 34 -0.550 7.031 -6.095 1.00 0.00 H new ATOM 461 N VAL A 35 2.257 4.001 -8.124 1.00 0.00 N ATOM 462 CA VAL A 35 3.605 4.369 -8.540 1.00 0.00 C ATOM 463 C VAL A 35 3.742 5.881 -8.682 1.00 0.00 C ATOM 464 O VAL A 35 4.512 6.371 -9.509 1.00 0.00 O ATOM 465 CB VAL A 35 3.982 3.703 -9.877 1.00 0.00 C ATOM 466 CG1 VAL A 35 4.042 2.191 -9.721 1.00 0.00 C ATOM 467 CG2 VAL A 35 2.995 4.096 -10.965 1.00 0.00 C ATOM 0 H VAL A 35 1.566 4.012 -8.875 1.00 0.00 H new ATOM 0 HA VAL A 35 4.283 4.016 -7.763 1.00 0.00 H new ATOM 0 HB VAL A 35 4.971 4.054 -10.172 1.00 0.00 H new ATOM 0 HG11 VAL A 35 4.310 1.737 -10.675 1.00 0.00 H new ATOM 0 HG12 VAL A 35 4.791 1.932 -8.973 1.00 0.00 H new ATOM 0 HG13 VAL A 35 3.068 1.819 -9.403 1.00 0.00 H new ATOM 0 HG21 VAL A 35 3.277 3.616 -11.902 1.00 0.00 H new ATOM 0 HG22 VAL A 35 1.993 3.775 -10.680 1.00 0.00 H new ATOM 0 HG23 VAL A 35 3.007 5.178 -11.093 1.00 0.00 H new ATOM 477 N THR A 36 2.991 6.617 -7.869 1.00 0.00 N ATOM 478 CA THR A 36 3.027 8.073 -7.904 1.00 0.00 C ATOM 479 C THR A 36 3.264 8.651 -6.513 1.00 0.00 C ATOM 480 O THR A 36 4.361 9.117 -6.202 1.00 0.00 O ATOM 481 CB THR A 36 1.719 8.655 -8.473 1.00 0.00 C ATOM 482 OG1 THR A 36 1.427 8.056 -9.740 1.00 0.00 O ATOM 483 CG2 THR A 36 1.822 10.164 -8.632 1.00 0.00 C ATOM 0 H THR A 36 2.350 6.228 -7.178 1.00 0.00 H new ATOM 0 HA THR A 36 3.854 8.352 -8.557 1.00 0.00 H new ATOM 0 HB THR A 36 0.914 8.434 -7.772 1.00 0.00 H new ATOM 0 HG1 THR A 36 0.491 7.768 -9.757 1.00 0.00 H new ATOM 0 HG21 THR A 36 0.887 10.552 -9.035 1.00 0.00 H new ATOM 0 HG22 THR A 36 2.015 10.620 -7.661 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.638 10.403 -9.314 1.00 0.00 H new ATOM 491 N CYS A 37 2.230 8.616 -5.679 1.00 0.00 N ATOM 492 CA CYS A 37 2.325 9.136 -4.321 1.00 0.00 C ATOM 493 C CYS A 37 2.480 8.000 -3.313 1.00 0.00 C ATOM 494 O CYS A 37 2.581 8.234 -2.109 1.00 0.00 O ATOM 495 CB CYS A 37 1.086 9.967 -3.982 1.00 0.00 C ATOM 496 SG CYS A 37 -0.423 8.980 -3.724 1.00 0.00 S ATOM 0 H CYS A 37 1.316 8.233 -5.921 1.00 0.00 H new ATOM 0 HA CYS A 37 3.208 9.773 -4.264 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.286 10.547 -3.081 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.908 10.680 -4.787 1.00 0.00 H new ATOM 0 HG CYS A 37 -0.268 7.804 -4.255 1.00 0.00 H new ATOM 501 N SER A 38 2.497 6.769 -3.816 1.00 0.00 N ATOM 502 CA SER A 38 2.635 5.596 -2.960 1.00 0.00 C ATOM 503 C SER A 38 1.470 5.498 -1.980 1.00 0.00 C ATOM 504 O SER A 38 1.668 5.369 -0.772 1.00 0.00 O ATOM 505 CB SER A 38 3.958 5.652 -2.193 1.00 0.00 C ATOM 506 OG SER A 38 5.060 5.461 -3.063 1.00 0.00 O ATOM 0 H SER A 38 2.417 6.558 -4.811 1.00 0.00 H new ATOM 0 HA SER A 38 2.628 4.710 -3.595 1.00 0.00 H new ATOM 0 HB2 SER A 38 4.050 6.615 -1.690 1.00 0.00 H new ATOM 0 HB3 SER A 38 3.965 4.886 -1.418 1.00 0.00 H new ATOM 0 HG SER A 38 5.893 5.503 -2.549 1.00 0.00 H new ATOM 512 N LYS A 39 0.253 5.559 -2.510 1.00 0.00 N ATOM 513 CA LYS A 39 -0.946 5.476 -1.685 1.00 0.00 C ATOM 514 C LYS A 39 -1.330 4.022 -1.429 1.00 0.00 C ATOM 515 O LYS A 39 -1.340 3.201 -2.346 1.00 0.00 O ATOM 516 CB LYS A 39 -2.107 6.210 -2.361 1.00 0.00 C ATOM 517 CG LYS A 39 -3.444 5.997 -1.673 1.00 0.00 C ATOM 518 CD LYS A 39 -3.711 7.068 -0.629 1.00 0.00 C ATOM 519 CE LYS A 39 -3.179 6.661 0.736 1.00 0.00 C ATOM 520 NZ LYS A 39 -3.445 7.701 1.768 1.00 0.00 N ATOM 0 H LYS A 39 0.071 5.666 -3.508 1.00 0.00 H new ATOM 0 HA LYS A 39 -0.732 5.951 -0.728 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -1.886 7.277 -2.385 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -2.183 5.877 -3.396 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -4.242 6.005 -2.416 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -3.458 5.015 -1.200 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -3.244 8.003 -0.938 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -4.783 7.253 -0.562 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -3.640 5.721 1.040 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -2.106 6.482 0.669 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -3.067 7.386 2.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -2.984 8.591 1.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -4.470 7.854 1.851 1.00 0.00 H new ATOM 534 N LYS A 40 -1.648 3.711 -0.177 1.00 0.00 N ATOM 535 CA LYS A 40 -2.036 2.357 0.200 1.00 0.00 C ATOM 536 C LYS A 40 -3.280 1.914 -0.565 1.00 0.00 C ATOM 537 O LYS A 40 -4.397 2.321 -0.241 1.00 0.00 O ATOM 538 CB LYS A 40 -2.296 2.280 1.706 1.00 0.00 C ATOM 539 CG LYS A 40 -1.034 2.359 2.546 1.00 0.00 C ATOM 540 CD LYS A 40 -0.441 0.982 2.794 1.00 0.00 C ATOM 541 CE LYS A 40 -1.049 0.326 4.023 1.00 0.00 C ATOM 542 NZ LYS A 40 -0.646 1.018 5.278 1.00 0.00 N ATOM 0 H LYS A 40 -1.645 4.379 0.594 1.00 0.00 H new ATOM 0 HA LYS A 40 -1.216 1.686 -0.056 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -2.965 3.092 1.993 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -2.813 1.347 1.930 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -0.299 2.987 2.042 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -1.260 2.836 3.500 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -0.609 0.350 1.922 1.00 0.00 H new ATOM 0 HD3 LYS A 40 0.638 1.067 2.922 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -2.136 0.332 3.938 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -0.739 -0.718 4.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -0.750 0.367 6.082 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 0.346 1.321 5.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -1.252 1.850 5.426 1.00 0.00 H new ATOM 556 N LEU A 41 -3.080 1.080 -1.578 1.00 0.00 N ATOM 557 CA LEU A 41 -4.186 0.580 -2.388 1.00 0.00 C ATOM 558 C LEU A 41 -4.834 -0.636 -1.735 1.00 0.00 C ATOM 559 O LEU A 41 -5.424 -1.476 -2.412 1.00 0.00 O ATOM 560 CB LEU A 41 -3.693 0.218 -3.791 1.00 0.00 C ATOM 561 CG LEU A 41 -2.880 1.292 -4.514 1.00 0.00 C ATOM 562 CD1 LEU A 41 -2.180 0.702 -5.730 1.00 0.00 C ATOM 563 CD2 LEU A 41 -3.773 2.454 -4.922 1.00 0.00 C ATOM 0 H LEU A 41 -2.162 0.735 -1.859 1.00 0.00 H new ATOM 0 HA LEU A 41 -4.934 1.369 -2.464 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -3.084 -0.683 -3.719 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.558 -0.030 -4.406 1.00 0.00 H new ATOM 0 HG LEU A 41 -2.120 1.668 -3.829 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -1.606 1.480 -6.233 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -1.509 -0.096 -5.412 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -2.923 0.298 -6.417 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -3.177 3.208 -5.435 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -4.556 2.094 -5.590 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -4.227 2.893 -4.034 1.00 0.00 H new ATOM 575 N ALA A 42 -4.721 -0.721 -0.413 1.00 0.00 N ATOM 576 CA ALA A 42 -5.300 -1.832 0.333 1.00 0.00 C ATOM 577 C ALA A 42 -6.824 -1.789 0.288 1.00 0.00 C ATOM 578 O ALA A 42 -7.447 -0.900 0.867 1.00 0.00 O ATOM 579 CB ALA A 42 -4.812 -1.811 1.774 1.00 0.00 C ATOM 0 H ALA A 42 -4.234 -0.034 0.163 1.00 0.00 H new ATOM 0 HA ALA A 42 -4.975 -2.761 -0.136 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -5.252 -2.646 2.319 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.726 -1.898 1.792 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -5.108 -0.874 2.245 1.00 0.00 H new ATOM 585 N GLY A 43 -7.418 -2.755 -0.406 1.00 0.00 N ATOM 586 CA GLY A 43 -8.864 -2.808 -0.515 1.00 0.00 C ATOM 587 C GLY A 43 -9.481 -1.438 -0.714 1.00 0.00 C ATOM 588 O GLY A 43 -10.488 -1.107 -0.089 1.00 0.00 O ATOM 0 H GLY A 43 -6.924 -3.502 -0.895 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -9.139 -3.452 -1.351 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -9.277 -3.262 0.386 1.00 0.00 H new ATOM 592 N GLN A 44 -8.875 -0.639 -1.587 1.00 0.00 N ATOM 593 CA GLN A 44 -9.371 0.704 -1.865 1.00 0.00 C ATOM 594 C GLN A 44 -9.713 0.863 -3.342 1.00 0.00 C ATOM 595 O GLN A 44 -9.540 -0.065 -4.133 1.00 0.00 O ATOM 596 CB GLN A 44 -8.332 1.749 -1.454 1.00 0.00 C ATOM 597 CG GLN A 44 -8.329 2.051 0.035 1.00 0.00 C ATOM 598 CD GLN A 44 -9.726 2.213 0.601 1.00 0.00 C ATOM 599 OE1 GLN A 44 -10.367 3.248 0.416 1.00 0.00 O ATOM 600 NE2 GLN A 44 -10.206 1.188 1.296 1.00 0.00 N ATOM 0 H GLN A 44 -8.041 -0.898 -2.113 1.00 0.00 H new ATOM 0 HA GLN A 44 -10.280 0.857 -1.282 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -7.342 1.400 -1.747 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -8.520 2.672 -2.003 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -7.818 1.246 0.564 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -7.760 2.963 0.216 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -9.640 0.349 1.425 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -11.141 1.240 1.701 1.00 0.00 H new ATOM 609 N ARG A 45 -10.200 2.044 -3.708 1.00 0.00 N ATOM 610 CA ARG A 45 -10.569 2.324 -5.091 1.00 0.00 C ATOM 611 C ARG A 45 -9.360 2.807 -5.888 1.00 0.00 C ATOM 612 O ARG A 45 -8.736 3.810 -5.542 1.00 0.00 O ATOM 613 CB ARG A 45 -11.680 3.373 -5.143 1.00 0.00 C ATOM 614 CG ARG A 45 -13.079 2.782 -5.083 1.00 0.00 C ATOM 615 CD ARG A 45 -13.414 2.015 -6.353 1.00 0.00 C ATOM 616 NE ARG A 45 -14.041 2.869 -7.359 1.00 0.00 N ATOM 617 CZ ARG A 45 -13.985 2.629 -8.664 1.00 0.00 C ATOM 618 NH1 ARG A 45 -13.335 1.567 -9.119 1.00 0.00 N ATOM 619 NH2 ARG A 45 -14.581 3.453 -9.517 1.00 0.00 N ATOM 0 H ARG A 45 -10.348 2.823 -3.066 1.00 0.00 H new ATOM 0 HA ARG A 45 -10.932 1.399 -5.539 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -11.552 4.067 -4.312 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -11.578 3.952 -6.061 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -13.158 2.117 -4.223 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -13.807 3.580 -4.936 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -12.503 1.579 -6.764 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -14.082 1.188 -6.112 1.00 0.00 H new ATOM 0 HE ARG A 45 -14.549 3.694 -7.042 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -12.876 0.932 -8.466 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -13.294 1.385 -10.122 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -15.082 4.271 -9.170 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -14.538 3.268 -10.519 1.00 0.00 H new ATOM 633 N PHE A 46 -9.036 2.086 -6.956 1.00 0.00 N ATOM 634 CA PHE A 46 -7.902 2.440 -7.802 1.00 0.00 C ATOM 635 C PHE A 46 -8.133 1.984 -9.240 1.00 0.00 C ATOM 636 O PHE A 46 -9.004 1.157 -9.509 1.00 0.00 O ATOM 637 CB PHE A 46 -6.617 1.814 -7.256 1.00 0.00 C ATOM 638 CG PHE A 46 -6.637 0.312 -7.251 1.00 0.00 C ATOM 639 CD1 PHE A 46 -7.246 -0.383 -6.219 1.00 0.00 C ATOM 640 CD2 PHE A 46 -6.045 -0.405 -8.279 1.00 0.00 C ATOM 641 CE1 PHE A 46 -7.266 -1.765 -6.212 1.00 0.00 C ATOM 642 CE2 PHE A 46 -6.063 -1.787 -8.278 1.00 0.00 C ATOM 643 CZ PHE A 46 -6.673 -2.468 -7.242 1.00 0.00 C ATOM 0 H PHE A 46 -9.542 1.253 -7.256 1.00 0.00 H new ATOM 0 HA PHE A 46 -7.800 3.525 -7.796 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -5.773 2.156 -7.855 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -6.452 2.171 -6.239 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -7.711 0.161 -5.410 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -5.564 0.122 -9.090 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -7.745 -2.295 -5.402 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -5.601 -2.334 -9.086 1.00 0.00 H new ATOM 0 HZ PHE A 46 -6.686 -3.548 -7.238 1.00 0.00 H new ATOM 653 N THR A 47 -7.345 2.530 -10.161 1.00 0.00 N ATOM 654 CA THR A 47 -7.463 2.181 -11.571 1.00 0.00 C ATOM 655 C THR A 47 -6.193 1.509 -12.080 1.00 0.00 C ATOM 656 O THR A 47 -5.085 1.987 -11.834 1.00 0.00 O ATOM 657 CB THR A 47 -7.753 3.424 -12.434 1.00 0.00 C ATOM 658 OG1 THR A 47 -8.868 4.144 -11.896 1.00 0.00 O ATOM 659 CG2 THR A 47 -8.046 3.027 -13.873 1.00 0.00 C ATOM 0 H THR A 47 -6.618 3.216 -9.955 1.00 0.00 H new ATOM 0 HA THR A 47 -8.298 1.485 -11.655 1.00 0.00 H new ATOM 0 HB THR A 47 -6.869 4.062 -12.423 1.00 0.00 H new ATOM 0 HG1 THR A 47 -8.738 5.104 -12.041 1.00 0.00 H new ATOM 0 HG21 THR A 47 -8.248 3.921 -14.463 1.00 0.00 H new ATOM 0 HG22 THR A 47 -7.185 2.504 -14.289 1.00 0.00 H new ATOM 0 HG23 THR A 47 -8.916 2.371 -13.899 1.00 0.00 H new ATOM 667 N ALA A 48 -6.360 0.398 -12.790 1.00 0.00 N ATOM 668 CA ALA A 48 -5.227 -0.338 -13.336 1.00 0.00 C ATOM 669 C ALA A 48 -4.934 0.089 -14.770 1.00 0.00 C ATOM 670 O ALA A 48 -5.783 -0.037 -15.652 1.00 0.00 O ATOM 671 CB ALA A 48 -5.490 -1.835 -13.272 1.00 0.00 C ATOM 0 H ALA A 48 -7.270 -0.012 -13.000 1.00 0.00 H new ATOM 0 HA ALA A 48 -4.350 -0.108 -12.730 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -4.635 -2.372 -13.683 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -5.642 -2.134 -12.235 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -6.382 -2.073 -13.852 1.00 0.00 H new ATOM 677 N VAL A 49 -3.726 0.597 -14.997 1.00 0.00 N ATOM 678 CA VAL A 49 -3.321 1.042 -16.324 1.00 0.00 C ATOM 679 C VAL A 49 -2.233 0.142 -16.898 1.00 0.00 C ATOM 680 O VAL A 49 -1.237 -0.143 -16.235 1.00 0.00 O ATOM 681 CB VAL A 49 -2.809 2.495 -16.297 1.00 0.00 C ATOM 682 CG1 VAL A 49 -2.490 2.975 -17.704 1.00 0.00 C ATOM 683 CG2 VAL A 49 -3.828 3.406 -15.631 1.00 0.00 C ATOM 0 H VAL A 49 -3.011 0.710 -14.278 1.00 0.00 H new ATOM 0 HA VAL A 49 -4.205 0.988 -16.959 1.00 0.00 H new ATOM 0 HB VAL A 49 -1.890 2.528 -15.712 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -2.130 4.003 -17.665 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -1.721 2.338 -18.140 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -3.390 2.929 -18.317 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -3.450 4.428 -15.621 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -4.765 3.371 -16.187 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -4.000 3.072 -14.608 1.00 0.00 H new ATOM 693 N GLU A 50 -2.431 -0.302 -18.135 1.00 0.00 N ATOM 694 CA GLU A 50 -1.466 -1.171 -18.798 1.00 0.00 C ATOM 695 C GLU A 50 -0.052 -0.898 -18.293 1.00 0.00 C ATOM 696 O GLU A 50 0.716 -1.825 -18.034 1.00 0.00 O ATOM 697 CB GLU A 50 -1.525 -0.974 -20.314 1.00 0.00 C ATOM 698 CG GLU A 50 -1.769 0.467 -20.731 1.00 0.00 C ATOM 699 CD GLU A 50 -0.481 1.234 -20.958 1.00 0.00 C ATOM 700 OE1 GLU A 50 0.423 0.691 -21.627 1.00 0.00 O ATOM 701 OE2 GLU A 50 -0.376 2.377 -20.466 1.00 0.00 O ATOM 0 H GLU A 50 -3.250 -0.074 -18.698 1.00 0.00 H new ATOM 0 HA GLU A 50 -1.724 -2.204 -18.563 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -0.588 -1.317 -20.753 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -2.317 -1.601 -20.723 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -2.362 0.481 -21.645 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -2.356 0.969 -19.962 1.00 0.00 H new ATOM 708 N ASP A 51 0.285 0.380 -18.157 1.00 0.00 N ATOM 709 CA ASP A 51 1.606 0.776 -17.684 1.00 0.00 C ATOM 710 C ASP A 51 1.786 0.416 -16.212 1.00 0.00 C ATOM 711 O ASP A 51 2.520 -0.513 -15.877 1.00 0.00 O ATOM 712 CB ASP A 51 1.813 2.278 -17.883 1.00 0.00 C ATOM 713 CG ASP A 51 3.263 2.690 -17.719 1.00 0.00 C ATOM 714 OD1 ASP A 51 4.151 1.848 -17.971 1.00 0.00 O ATOM 715 OD2 ASP A 51 3.510 3.853 -17.339 1.00 0.00 O ATOM 0 H ASP A 51 -0.339 1.159 -18.368 1.00 0.00 H new ATOM 0 HA ASP A 51 2.351 0.234 -18.266 1.00 0.00 H new ATOM 0 HB2 ASP A 51 1.468 2.561 -18.878 1.00 0.00 H new ATOM 0 HB3 ASP A 51 1.200 2.824 -17.166 1.00 0.00 H new ATOM 720 N GLN A 52 1.113 1.159 -15.340 1.00 0.00 N ATOM 721 CA GLN A 52 1.201 0.918 -13.904 1.00 0.00 C ATOM 722 C GLN A 52 -0.133 1.205 -13.222 1.00 0.00 C ATOM 723 O GLN A 52 -1.124 1.521 -13.881 1.00 0.00 O ATOM 724 CB GLN A 52 2.300 1.784 -13.287 1.00 0.00 C ATOM 725 CG GLN A 52 3.680 1.522 -13.869 1.00 0.00 C ATOM 726 CD GLN A 52 4.483 0.536 -13.044 1.00 0.00 C ATOM 727 OE1 GLN A 52 5.555 0.864 -12.533 1.00 0.00 O ATOM 728 NE2 GLN A 52 3.969 -0.681 -12.908 1.00 0.00 N ATOM 0 H GLN A 52 0.501 1.932 -15.602 1.00 0.00 H new ATOM 0 HA GLN A 52 1.448 -0.133 -13.751 1.00 0.00 H new ATOM 0 HB2 GLN A 52 2.047 2.834 -13.431 1.00 0.00 H new ATOM 0 HB3 GLN A 52 2.329 1.608 -12.212 1.00 0.00 H new ATOM 0 HG2 GLN A 52 3.575 1.140 -14.885 1.00 0.00 H new ATOM 0 HG3 GLN A 52 4.226 2.463 -13.937 1.00 0.00 H new ATOM 0 HE21 GLN A 52 3.078 -0.910 -13.348 1.00 0.00 H new ATOM 0 HE22 GLN A 52 4.465 -1.386 -12.363 1.00 0.00 H new ATOM 737 N TYR A 53 -0.150 1.093 -11.898 1.00 0.00 N ATOM 738 CA TYR A 53 -1.362 1.338 -11.126 1.00 0.00 C ATOM 739 C TYR A 53 -1.346 2.736 -10.514 1.00 0.00 C ATOM 740 O TYR A 53 -0.293 3.243 -10.125 1.00 0.00 O ATOM 741 CB TYR A 53 -1.511 0.289 -10.023 1.00 0.00 C ATOM 742 CG TYR A 53 -1.302 -1.129 -10.505 1.00 0.00 C ATOM 743 CD1 TYR A 53 -1.873 -1.571 -11.692 1.00 0.00 C ATOM 744 CD2 TYR A 53 -0.535 -2.027 -9.773 1.00 0.00 C ATOM 745 CE1 TYR A 53 -1.686 -2.866 -12.136 1.00 0.00 C ATOM 746 CE2 TYR A 53 -0.341 -3.323 -10.210 1.00 0.00 C ATOM 747 CZ TYR A 53 -0.919 -3.738 -11.392 1.00 0.00 C ATOM 748 OH TYR A 53 -0.730 -5.029 -11.830 1.00 0.00 O ATOM 0 H TYR A 53 0.662 0.834 -11.338 1.00 0.00 H new ATOM 0 HA TYR A 53 -2.213 1.267 -11.803 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -0.795 0.504 -9.230 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -2.506 0.372 -9.586 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -2.473 -0.891 -12.278 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -0.083 -1.706 -8.846 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -2.138 -3.194 -13.061 1.00 0.00 H new ATOM 0 HE2 TYR A 53 0.260 -4.008 -9.630 1.00 0.00 H new ATOM 0 HH TYR A 53 -0.165 -5.512 -11.191 1.00 0.00 H new ATOM 758 N TYR A 54 -2.519 3.352 -10.432 1.00 0.00 N ATOM 759 CA TYR A 54 -2.641 4.692 -9.870 1.00 0.00 C ATOM 760 C TYR A 54 -3.831 4.777 -8.919 1.00 0.00 C ATOM 761 O TYR A 54 -4.966 4.482 -9.297 1.00 0.00 O ATOM 762 CB TYR A 54 -2.792 5.725 -10.987 1.00 0.00 C ATOM 763 CG TYR A 54 -1.579 5.830 -11.883 1.00 0.00 C ATOM 764 CD1 TYR A 54 -1.321 4.867 -12.851 1.00 0.00 C ATOM 765 CD2 TYR A 54 -0.689 6.890 -11.761 1.00 0.00 C ATOM 766 CE1 TYR A 54 -0.213 4.957 -13.672 1.00 0.00 C ATOM 767 CE2 TYR A 54 0.420 6.990 -12.578 1.00 0.00 C ATOM 768 CZ TYR A 54 0.654 6.021 -13.532 1.00 0.00 C ATOM 769 OH TYR A 54 1.759 6.116 -14.347 1.00 0.00 O ATOM 0 H TYR A 54 -3.400 2.945 -10.747 1.00 0.00 H new ATOM 0 HA TYR A 54 -1.733 4.906 -9.307 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -3.660 5.467 -11.594 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -2.991 6.701 -10.544 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -1.998 4.033 -12.964 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -0.868 7.649 -11.014 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -0.027 4.199 -14.419 1.00 0.00 H new ATOM 0 HE2 TYR A 54 1.100 7.822 -12.471 1.00 0.00 H new ATOM 0 HH TYR A 54 2.265 6.924 -14.119 1.00 0.00 H new ATOM 779 N CYS A 55 -3.564 5.184 -7.682 1.00 0.00 N ATOM 780 CA CYS A 55 -4.611 5.309 -6.675 1.00 0.00 C ATOM 781 C CYS A 55 -5.666 6.321 -7.111 1.00 0.00 C ATOM 782 O CYS A 55 -5.370 7.269 -7.839 1.00 0.00 O ATOM 783 CB CYS A 55 -4.008 5.729 -5.333 1.00 0.00 C ATOM 784 SG CYS A 55 -3.424 7.454 -5.288 1.00 0.00 S ATOM 0 H CYS A 55 -2.631 5.433 -7.353 1.00 0.00 H new ATOM 0 HA CYS A 55 -5.091 4.337 -6.562 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -4.755 5.589 -4.551 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -3.174 5.068 -5.099 1.00 0.00 H new ATOM 0 HG CYS A 55 -2.252 7.501 -4.728 1.00 0.00 H new ATOM 789 N VAL A 56 -6.899 6.114 -6.659 1.00 0.00 N ATOM 790 CA VAL A 56 -7.999 7.008 -7.001 1.00 0.00 C ATOM 791 C VAL A 56 -7.580 8.468 -6.872 1.00 0.00 C ATOM 792 O VAL A 56 -7.901 9.294 -7.726 1.00 0.00 O ATOM 793 CB VAL A 56 -9.226 6.756 -6.104 1.00 0.00 C ATOM 794 CG1 VAL A 56 -8.862 6.933 -4.638 1.00 0.00 C ATOM 795 CG2 VAL A 56 -10.369 7.681 -6.494 1.00 0.00 C ATOM 0 H VAL A 56 -7.161 5.335 -6.055 1.00 0.00 H new ATOM 0 HA VAL A 56 -8.267 6.800 -8.037 1.00 0.00 H new ATOM 0 HB VAL A 56 -9.555 5.727 -6.249 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -9.741 6.751 -4.020 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -8.077 6.225 -4.370 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -8.506 7.950 -4.472 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -11.228 7.490 -5.850 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -10.053 8.718 -6.379 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -10.646 7.499 -7.532 1.00 0.00 H new ATOM 805 N ASP A 57 -6.862 8.779 -5.799 1.00 0.00 N ATOM 806 CA ASP A 57 -6.397 10.140 -5.558 1.00 0.00 C ATOM 807 C ASP A 57 -5.557 10.643 -6.728 1.00 0.00 C ATOM 808 O ASP A 57 -5.673 11.798 -7.138 1.00 0.00 O ATOM 809 CB ASP A 57 -5.581 10.202 -4.266 1.00 0.00 C ATOM 810 CG ASP A 57 -6.453 10.374 -3.038 1.00 0.00 C ATOM 811 OD1 ASP A 57 -7.601 9.881 -3.052 1.00 0.00 O ATOM 812 OD2 ASP A 57 -5.989 11.000 -2.062 1.00 0.00 O ATOM 0 H ASP A 57 -6.589 8.107 -5.082 1.00 0.00 H new ATOM 0 HA ASP A 57 -7.271 10.783 -5.458 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -4.994 9.289 -4.166 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -4.875 11.030 -4.325 1.00 0.00 H new ATOM 817 N CYS A 58 -4.712 9.768 -7.263 1.00 0.00 N ATOM 818 CA CYS A 58 -3.852 10.122 -8.385 1.00 0.00 C ATOM 819 C CYS A 58 -4.629 10.089 -9.698 1.00 0.00 C ATOM 820 O CYS A 58 -4.737 11.099 -10.393 1.00 0.00 O ATOM 821 CB CYS A 58 -2.659 9.167 -8.461 1.00 0.00 C ATOM 822 SG CYS A 58 -1.388 9.462 -7.190 1.00 0.00 S ATOM 0 H CYS A 58 -4.605 8.808 -6.937 1.00 0.00 H new ATOM 0 HA CYS A 58 -3.487 11.137 -8.225 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -3.021 8.143 -8.367 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -2.200 9.254 -9.446 1.00 0.00 H new ATOM 0 HG CYS A 58 -1.713 8.837 -6.098 1.00 0.00 H new ATOM 827 N TYR A 59 -5.169 8.921 -10.030 1.00 0.00 N ATOM 828 CA TYR A 59 -5.934 8.755 -11.260 1.00 0.00 C ATOM 829 C TYR A 59 -6.771 9.997 -11.552 1.00 0.00 C ATOM 830 O TYR A 59 -6.647 10.608 -12.614 1.00 0.00 O ATOM 831 CB TYR A 59 -6.841 7.528 -11.159 1.00 0.00 C ATOM 832 CG TYR A 59 -7.534 7.178 -12.457 1.00 0.00 C ATOM 833 CD1 TYR A 59 -6.850 6.532 -13.480 1.00 0.00 C ATOM 834 CD2 TYR A 59 -8.871 7.495 -12.660 1.00 0.00 C ATOM 835 CE1 TYR A 59 -7.478 6.212 -14.667 1.00 0.00 C ATOM 836 CE2 TYR A 59 -9.508 7.177 -13.844 1.00 0.00 C ATOM 837 CZ TYR A 59 -8.808 6.536 -14.845 1.00 0.00 C ATOM 838 OH TYR A 59 -9.438 6.218 -16.026 1.00 0.00 O ATOM 0 H TYR A 59 -5.091 8.076 -9.464 1.00 0.00 H new ATOM 0 HA TYR A 59 -5.230 8.612 -12.080 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -6.248 6.674 -10.832 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -7.594 7.706 -10.391 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -5.810 6.276 -13.344 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -9.422 7.998 -11.879 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -6.932 5.711 -15.452 1.00 0.00 H new ATOM 0 HE2 TYR A 59 -10.549 7.429 -13.985 1.00 0.00 H new ATOM 0 HH TYR A 59 -10.372 6.514 -15.989 1.00 0.00 H new ATOM 848 N LYS A 60 -7.624 10.365 -10.602 1.00 0.00 N ATOM 849 CA LYS A 60 -8.481 11.534 -10.754 1.00 0.00 C ATOM 850 C LYS A 60 -7.663 12.763 -11.139 1.00 0.00 C ATOM 851 O LYS A 60 -8.107 13.592 -11.931 1.00 0.00 O ATOM 852 CB LYS A 60 -9.246 11.804 -9.457 1.00 0.00 C ATOM 853 CG LYS A 60 -8.378 12.366 -8.345 1.00 0.00 C ATOM 854 CD LYS A 60 -9.219 12.947 -7.220 1.00 0.00 C ATOM 855 CE LYS A 60 -9.840 11.853 -6.366 1.00 0.00 C ATOM 856 NZ LYS A 60 -10.319 12.376 -5.057 1.00 0.00 N ATOM 0 H LYS A 60 -7.740 9.870 -9.718 1.00 0.00 H new ATOM 0 HA LYS A 60 -9.194 11.329 -11.553 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -10.057 12.503 -9.662 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -9.704 10.876 -9.115 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -7.735 11.579 -7.951 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -7.724 13.139 -8.748 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -8.599 13.590 -6.595 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -10.006 13.574 -7.639 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -10.674 11.402 -6.904 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -9.107 11.065 -6.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -10.736 11.600 -4.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -9.519 12.784 -4.532 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -11.038 13.110 -5.218 1.00 0.00 H new ATOM 870 N ASN A 61 -6.465 12.871 -10.573 1.00 0.00 N ATOM 871 CA ASN A 61 -5.584 13.998 -10.858 1.00 0.00 C ATOM 872 C ASN A 61 -5.016 13.901 -12.270 1.00 0.00 C ATOM 873 O ASN A 61 -4.937 14.897 -12.989 1.00 0.00 O ATOM 874 CB ASN A 61 -4.444 14.051 -9.840 1.00 0.00 C ATOM 875 CG ASN A 61 -3.188 14.682 -10.410 1.00 0.00 C ATOM 876 OD1 ASN A 61 -3.217 15.809 -10.906 1.00 0.00 O ATOM 877 ND2 ASN A 61 -2.078 13.957 -10.341 1.00 0.00 N ATOM 0 H ASN A 61 -6.082 12.192 -9.915 1.00 0.00 H new ATOM 0 HA ASN A 61 -6.171 14.914 -10.784 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -4.767 14.617 -8.966 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -4.217 13.041 -9.500 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -1.202 14.329 -10.708 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -2.101 13.028 -9.921 1.00 0.00 H new ATOM 884 N PHE A 62 -4.622 12.694 -12.662 1.00 0.00 N ATOM 885 CA PHE A 62 -4.061 12.466 -13.988 1.00 0.00 C ATOM 886 C PHE A 62 -5.100 12.736 -15.073 1.00 0.00 C ATOM 887 O PHE A 62 -4.839 13.465 -16.030 1.00 0.00 O ATOM 888 CB PHE A 62 -3.545 11.030 -14.107 1.00 0.00 C ATOM 889 CG PHE A 62 -3.248 10.615 -15.520 1.00 0.00 C ATOM 890 CD1 PHE A 62 -2.117 11.082 -16.170 1.00 0.00 C ATOM 891 CD2 PHE A 62 -4.100 9.758 -16.198 1.00 0.00 C ATOM 892 CE1 PHE A 62 -1.840 10.702 -17.469 1.00 0.00 C ATOM 893 CE2 PHE A 62 -3.828 9.374 -17.497 1.00 0.00 C ATOM 894 CZ PHE A 62 -2.697 9.847 -18.134 1.00 0.00 C ATOM 0 H PHE A 62 -4.681 11.859 -12.080 1.00 0.00 H new ATOM 0 HA PHE A 62 -3.229 13.157 -14.126 1.00 0.00 H new ATOM 0 HB2 PHE A 62 -2.640 10.927 -13.509 1.00 0.00 H new ATOM 0 HB3 PHE A 62 -4.285 10.350 -13.685 1.00 0.00 H new ATOM 0 HD1 PHE A 62 -1.444 11.751 -15.655 1.00 0.00 H new ATOM 0 HD2 PHE A 62 -4.986 9.386 -15.706 1.00 0.00 H new ATOM 0 HE1 PHE A 62 -0.955 11.073 -17.964 1.00 0.00 H new ATOM 0 HE2 PHE A 62 -4.499 8.704 -18.014 1.00 0.00 H new ATOM 0 HZ PHE A 62 -2.483 9.549 -19.150 1.00 0.00 H new ATOM 904 N VAL A 63 -6.279 12.143 -14.916 1.00 0.00 N ATOM 905 CA VAL A 63 -7.358 12.319 -15.880 1.00 0.00 C ATOM 906 C VAL A 63 -7.915 13.738 -15.827 1.00 0.00 C ATOM 907 O VAL A 63 -8.466 14.235 -16.809 1.00 0.00 O ATOM 908 CB VAL A 63 -8.503 11.320 -15.629 1.00 0.00 C ATOM 909 CG1 VAL A 63 -9.145 11.572 -14.274 1.00 0.00 C ATOM 910 CG2 VAL A 63 -9.537 11.406 -16.742 1.00 0.00 C ATOM 0 H VAL A 63 -6.511 11.536 -14.130 1.00 0.00 H new ATOM 0 HA VAL A 63 -6.935 12.134 -16.867 1.00 0.00 H new ATOM 0 HB VAL A 63 -8.088 10.312 -15.625 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -9.952 10.856 -14.115 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -8.397 11.456 -13.490 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -9.547 12.585 -14.245 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -10.339 10.694 -16.549 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -9.949 12.415 -16.779 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -9.065 11.171 -17.696 1.00 0.00 H new