USER MOD reduce.3.24.130724 H: found=0, std=0, add=454, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 463 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ -116:sc= 0.0624 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ -176:sc= 0.0398 (180deg=0.0372) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 150:sc= 0.037 USER MOD Single : A 17 SER OG : rot 13:sc= 0.355 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot 43:sc= 0.221 USER MOD Single : A 30 SER OG : rot 177:sc= 0.276 USER MOD Single : A 32 HIS :FLIP no HE2:sc= 0.117 F(o=-0.5,f=0.12) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ -137:sc= 0 (180deg=-0.299) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 44 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 GLN : amide:sc= -0.0129 X(o=-0.013,f=-0.013) USER MOD Single : A 49 GLN : amide:sc= -0.195 X(o=-0.2,f=-0.18) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot 176:sc= 0.868 USER MOD Single : A 54 HIS : no HD1:sc= 0 X(o=0,f=-0.021) USER MOD Single : A 55 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0428) USER MOD Single : A 58 TYR OH : rot 81:sc= 0.173 USER MOD Single : A 59 LYS NZ :NH3+ 172:sc= 0.469 (180deg=0.441) USER MOD Single : A 62 HIS : no HD1:sc= -0.571 X(o=-0.57,f=-0.13) USER MOD Single : A 63 ASN : amide:sc= 0.326 K(o=0.33,f=-4.3!) USER MOD Single : A 64 SER OG : rot 180:sc= 0.0609 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.554 -21.690 6.278 1.00 0.00 N ATOM 2 CA GLY A 1 -7.816 -20.318 6.758 1.00 0.00 C ATOM 3 C GLY A 1 -7.075 -19.287 5.975 1.00 0.00 C ATOM 4 O GLY A 1 -6.199 -19.593 5.168 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.435 -22.103 5.910 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.842 -21.663 5.521 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.201 -22.272 7.065 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.885 -20.114 6.700 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.534 -20.244 7.808 1.00 0.00 H new ATOM 10 N ASP A 2 -7.410 -18.006 6.204 1.00 0.00 N ATOM 11 CA ASP A 2 -6.829 -16.866 5.522 1.00 0.00 C ATOM 12 C ASP A 2 -7.055 -15.643 6.391 1.00 0.00 C ATOM 13 O ASP A 2 -7.608 -14.628 5.971 1.00 0.00 O ATOM 14 CB ASP A 2 -7.481 -16.570 4.138 1.00 0.00 C ATOM 15 CG ASP A 2 -7.146 -17.655 3.138 1.00 0.00 C ATOM 16 OD1 ASP A 2 -6.084 -17.779 2.551 1.00 0.00 O ATOM 17 OD2 ASP A 2 -8.181 -18.530 2.948 1.00 0.00 O ATOM 0 H ASP A 2 -8.115 -17.741 6.892 1.00 0.00 H new ATOM 0 HA ASP A 2 -5.777 -17.094 5.354 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -8.563 -16.495 4.250 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -7.132 -15.607 3.766 1.00 0.00 H new ATOM 23 N ASP A 3 -6.599 -15.738 7.647 1.00 0.00 N ATOM 24 CA ASP A 3 -6.617 -14.705 8.652 1.00 0.00 C ATOM 25 C ASP A 3 -5.191 -14.244 8.896 1.00 0.00 C ATOM 26 O ASP A 3 -4.459 -14.776 9.725 1.00 0.00 O ATOM 27 CB ASP A 3 -7.353 -15.160 9.944 1.00 0.00 C ATOM 28 CG ASP A 3 -6.761 -16.380 10.636 1.00 0.00 C ATOM 29 OD1 ASP A 3 -6.218 -16.388 11.727 1.00 0.00 O ATOM 30 OD2 ASP A 3 -6.928 -17.533 9.910 1.00 0.00 O ATOM 0 H ASP A 3 -6.183 -16.602 7.996 1.00 0.00 H new ATOM 0 HA ASP A 3 -7.195 -13.852 8.296 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -7.359 -14.330 10.650 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -8.392 -15.373 9.694 1.00 0.00 H new ATOM 36 N VAL A 4 -4.754 -13.260 8.104 1.00 0.00 N ATOM 37 CA VAL A 4 -3.391 -12.778 8.075 1.00 0.00 C ATOM 38 C VAL A 4 -3.438 -11.268 8.235 1.00 0.00 C ATOM 39 O VAL A 4 -4.241 -10.584 7.600 1.00 0.00 O ATOM 40 CB VAL A 4 -2.707 -13.155 6.764 1.00 0.00 C ATOM 41 CG1 VAL A 4 -1.212 -12.801 6.803 1.00 0.00 C ATOM 42 CG2 VAL A 4 -2.871 -14.665 6.493 1.00 0.00 C ATOM 0 H VAL A 4 -5.365 -12.770 7.451 1.00 0.00 H new ATOM 0 HA VAL A 4 -2.814 -13.232 8.881 1.00 0.00 H new ATOM 0 HB VAL A 4 -3.180 -12.588 5.962 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -0.747 -13.080 5.857 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -1.096 -11.729 6.962 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -0.731 -13.343 7.617 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -2.379 -14.922 5.555 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -2.419 -15.232 7.307 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -3.931 -14.909 6.425 1.00 0.00 H new ATOM 52 N LYS A 5 -2.594 -10.699 9.114 1.00 0.00 N ATOM 53 CA LYS A 5 -2.563 -9.283 9.433 1.00 0.00 C ATOM 54 C LYS A 5 -1.416 -8.552 8.770 1.00 0.00 C ATOM 55 O LYS A 5 -1.021 -7.447 9.143 1.00 0.00 O ATOM 56 CB LYS A 5 -2.485 -9.086 10.954 1.00 0.00 C ATOM 57 CG LYS A 5 -3.760 -9.568 11.657 1.00 0.00 C ATOM 58 CD LYS A 5 -3.797 -9.223 13.150 1.00 0.00 C ATOM 59 CE LYS A 5 -3.744 -7.715 13.428 1.00 0.00 C ATOM 60 NZ LYS A 5 -3.902 -7.451 14.869 1.00 0.00 N ATOM 0 H LYS A 5 -1.899 -11.238 9.631 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.487 -8.856 9.043 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -1.626 -9.629 11.347 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -2.324 -8.031 11.176 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -4.627 -9.124 11.167 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -3.846 -10.648 11.539 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -4.707 -9.634 13.588 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -2.957 -9.707 13.648 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -2.795 -7.308 13.079 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -4.532 -7.208 12.871 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -3.932 -6.424 15.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -4.787 -7.881 15.206 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -3.099 -7.861 15.387 1.00 0.00 H new ATOM 74 N SER A 6 -0.886 -9.175 7.718 1.00 0.00 N ATOM 75 CA SER A 6 0.117 -8.635 6.822 1.00 0.00 C ATOM 76 C SER A 6 -0.311 -7.345 6.156 1.00 0.00 C ATOM 77 O SER A 6 -1.494 -7.076 5.948 1.00 0.00 O ATOM 78 CB SER A 6 0.503 -9.635 5.696 1.00 0.00 C ATOM 79 OG SER A 6 -0.611 -9.993 4.868 1.00 0.00 O ATOM 0 H SER A 6 -1.165 -10.122 7.460 1.00 0.00 H new ATOM 0 HA SER A 6 0.975 -8.442 7.467 1.00 0.00 H new ATOM 0 HB2 SER A 6 1.284 -9.194 5.076 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.922 -10.536 6.144 1.00 0.00 H new ATOM 0 HG SER A 6 -0.316 -10.621 4.176 1.00 0.00 H new ATOM 85 N ALA A 7 0.661 -6.524 5.733 1.00 0.00 N ATOM 86 CA ALA A 7 0.410 -5.496 4.754 1.00 0.00 C ATOM 87 C ALA A 7 0.143 -6.129 3.387 1.00 0.00 C ATOM 88 O ALA A 7 0.640 -7.202 3.053 1.00 0.00 O ATOM 89 CB ALA A 7 1.582 -4.498 4.697 1.00 0.00 C ATOM 0 H ALA A 7 1.625 -6.565 6.064 1.00 0.00 H new ATOM 0 HA ALA A 7 -0.478 -4.937 5.048 1.00 0.00 H new ATOM 0 HB1 ALA A 7 1.371 -3.731 3.952 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.709 -4.030 5.673 1.00 0.00 H new ATOM 0 HB3 ALA A 7 2.496 -5.026 4.426 1.00 0.00 H new ATOM 95 N CYS A 8 -0.709 -5.486 2.582 1.00 0.00 N ATOM 96 CA CYS A 8 -1.099 -5.956 1.276 1.00 0.00 C ATOM 97 C CYS A 8 -1.104 -4.805 0.292 1.00 0.00 C ATOM 98 O CYS A 8 -1.240 -3.640 0.663 1.00 0.00 O ATOM 99 CB CYS A 8 -2.469 -6.687 1.287 1.00 0.00 C ATOM 100 SG CYS A 8 -3.924 -5.623 1.584 1.00 0.00 S ATOM 0 H CYS A 8 -1.150 -4.603 2.840 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.361 -6.694 0.960 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.599 -7.193 0.330 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.443 -7.460 2.055 1.00 0.00 H new ATOM 105 N CYS A 9 -0.930 -5.117 -1.004 1.00 0.00 N ATOM 106 CA CYS A 9 -0.751 -4.078 -1.982 1.00 0.00 C ATOM 107 C CYS A 9 -1.093 -4.609 -3.355 1.00 0.00 C ATOM 108 O CYS A 9 -0.593 -5.638 -3.789 1.00 0.00 O ATOM 109 CB CYS A 9 0.737 -3.646 -1.984 1.00 0.00 C ATOM 110 SG CYS A 9 1.067 -2.074 -2.829 1.00 0.00 S ATOM 0 H CYS A 9 -0.912 -6.067 -1.375 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.397 -3.235 -1.738 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.080 -3.568 -0.952 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.328 -4.429 -2.458 1.00 0.00 H new ATOM 115 N ASP A 10 -1.977 -3.932 -4.105 1.00 0.00 N ATOM 116 CA ASP A 10 -2.318 -4.391 -5.438 1.00 0.00 C ATOM 117 C ASP A 10 -1.391 -3.814 -6.508 1.00 0.00 C ATOM 118 O ASP A 10 -1.081 -4.485 -7.491 1.00 0.00 O ATOM 119 CB ASP A 10 -3.777 -4.015 -5.748 1.00 0.00 C ATOM 120 CG ASP A 10 -4.743 -4.796 -4.871 1.00 0.00 C ATOM 121 OD1 ASP A 10 -4.657 -5.978 -4.582 1.00 0.00 O ATOM 122 OD2 ASP A 10 -5.776 -4.020 -4.411 1.00 0.00 O ATOM 0 H ASP A 10 -2.455 -3.081 -3.808 1.00 0.00 H new ATOM 0 HA ASP A 10 -2.194 -5.474 -5.458 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -3.921 -2.946 -5.591 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -3.992 -4.215 -6.798 1.00 0.00 H new ATOM 128 N THR A 11 -0.916 -2.567 -6.341 1.00 0.00 N ATOM 129 CA THR A 11 -0.234 -1.821 -7.385 1.00 0.00 C ATOM 130 C THR A 11 0.589 -0.743 -6.718 1.00 0.00 C ATOM 131 O THR A 11 0.170 -0.065 -5.775 1.00 0.00 O ATOM 132 CB THR A 11 -1.224 -1.116 -8.320 1.00 0.00 C ATOM 133 OG1 THR A 11 -2.009 -2.054 -9.046 1.00 0.00 O ATOM 134 CG2 THR A 11 -0.563 -0.191 -9.355 1.00 0.00 C ATOM 0 H THR A 11 -1.002 -2.053 -5.464 1.00 0.00 H new ATOM 0 HA THR A 11 0.369 -2.518 -7.966 1.00 0.00 H new ATOM 0 HB THR A 11 -1.835 -0.512 -7.650 1.00 0.00 H new ATOM 0 HG1 THR A 11 -2.632 -1.575 -9.632 1.00 0.00 H new ATOM 0 HG21 THR A 11 -1.332 0.268 -9.976 1.00 0.00 H new ATOM 0 HG22 THR A 11 0.000 0.587 -8.840 1.00 0.00 H new ATOM 0 HG23 THR A 11 0.112 -0.772 -9.983 1.00 0.00 H new ATOM 142 N CYS A 12 1.830 -0.561 -7.192 1.00 0.00 N ATOM 143 CA CYS A 12 2.891 0.019 -6.419 1.00 0.00 C ATOM 144 C CYS A 12 3.977 0.599 -7.284 1.00 0.00 C ATOM 145 O CYS A 12 3.909 0.627 -8.512 1.00 0.00 O ATOM 146 CB CYS A 12 3.472 -1.088 -5.491 1.00 0.00 C ATOM 147 SG CYS A 12 4.061 -2.610 -6.306 1.00 0.00 S ATOM 0 H CYS A 12 2.109 -0.822 -8.138 1.00 0.00 H new ATOM 0 HA CYS A 12 2.488 0.845 -5.833 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.301 -0.660 -4.928 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.705 -1.364 -4.768 1.00 0.00 H new ATOM 152 N LEU A 13 5.010 1.123 -6.629 1.00 0.00 N ATOM 153 CA LEU A 13 6.054 1.876 -7.258 1.00 0.00 C ATOM 154 C LEU A 13 7.251 1.737 -6.357 1.00 0.00 C ATOM 155 O LEU A 13 7.311 2.234 -5.229 1.00 0.00 O ATOM 156 CB LEU A 13 5.619 3.347 -7.393 1.00 0.00 C ATOM 157 CG LEU A 13 6.558 4.304 -8.157 1.00 0.00 C ATOM 158 CD1 LEU A 13 5.764 5.552 -8.557 1.00 0.00 C ATOM 159 CD2 LEU A 13 7.803 4.723 -7.364 1.00 0.00 C ATOM 0 H LEU A 13 5.133 1.025 -5.621 1.00 0.00 H new ATOM 0 HA LEU A 13 6.282 1.519 -8.262 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.647 3.366 -7.886 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.475 3.748 -6.390 1.00 0.00 H new ATOM 0 HG LEU A 13 6.924 3.761 -9.029 1.00 0.00 H new ATOM 0 HD11 LEU A 13 6.414 6.239 -9.098 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.929 5.263 -9.196 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.383 6.043 -7.662 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.411 5.395 -7.970 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.498 5.234 -6.451 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.386 3.838 -7.107 1.00 0.00 H new ATOM 171 N CYS A 14 8.208 0.931 -6.844 1.00 0.00 N ATOM 172 CA CYS A 14 9.506 0.738 -6.257 1.00 0.00 C ATOM 173 C CYS A 14 10.552 1.654 -6.847 1.00 0.00 C ATOM 174 O CYS A 14 10.571 1.932 -8.047 1.00 0.00 O ATOM 175 CB CYS A 14 9.953 -0.737 -6.299 1.00 0.00 C ATOM 176 SG CYS A 14 8.808 -1.907 -5.473 1.00 0.00 S ATOM 0 H CYS A 14 8.074 0.382 -7.693 1.00 0.00 H new ATOM 0 HA CYS A 14 9.405 1.012 -5.207 1.00 0.00 H new ATOM 0 HB2 CYS A 14 10.070 -1.038 -7.340 1.00 0.00 H new ATOM 0 HB3 CYS A 14 10.934 -0.819 -5.832 1.00 0.00 H new ATOM 181 N THR A 15 11.467 2.162 -6.014 1.00 0.00 N ATOM 182 CA THR A 15 12.504 3.086 -6.462 1.00 0.00 C ATOM 183 C THR A 15 13.727 2.419 -7.056 1.00 0.00 C ATOM 184 O THR A 15 14.124 1.312 -6.701 1.00 0.00 O ATOM 185 CB THR A 15 13.023 4.034 -5.381 1.00 0.00 C ATOM 186 OG1 THR A 15 13.601 3.363 -4.265 1.00 0.00 O ATOM 187 CG2 THR A 15 11.855 4.866 -4.843 1.00 0.00 C ATOM 0 H THR A 15 11.506 1.944 -5.018 1.00 0.00 H new ATOM 0 HA THR A 15 11.966 3.645 -7.228 1.00 0.00 H new ATOM 0 HB THR A 15 13.795 4.641 -5.855 1.00 0.00 H new ATOM 0 HG1 THR A 15 14.302 3.924 -3.873 1.00 0.00 H new ATOM 0 HG21 THR A 15 12.217 5.545 -4.071 1.00 0.00 H new ATOM 0 HG22 THR A 15 11.414 5.443 -5.656 1.00 0.00 H new ATOM 0 HG23 THR A 15 11.101 4.203 -4.418 1.00 0.00 H new ATOM 195 N ARG A 16 14.406 3.151 -7.958 1.00 0.00 N ATOM 196 CA ARG A 16 15.815 2.978 -8.216 1.00 0.00 C ATOM 197 C ARG A 16 16.587 3.737 -7.147 1.00 0.00 C ATOM 198 O ARG A 16 16.440 4.949 -6.997 1.00 0.00 O ATOM 199 CB ARG A 16 16.222 3.506 -9.614 1.00 0.00 C ATOM 200 CG ARG A 16 15.999 2.497 -10.752 1.00 0.00 C ATOM 201 CD ARG A 16 17.034 1.365 -10.737 1.00 0.00 C ATOM 202 NE ARG A 16 16.788 0.434 -11.884 1.00 0.00 N ATOM 203 CZ ARG A 16 16.065 -0.722 -11.771 1.00 0.00 C ATOM 204 NH1 ARG A 16 15.359 -1.009 -10.642 1.00 0.00 N ATOM 205 NH2 ARG A 16 16.062 -1.608 -12.808 1.00 0.00 N ATOM 0 H ARG A 16 13.973 3.881 -8.524 1.00 0.00 H new ATOM 0 HA ARG A 16 16.044 1.913 -8.192 1.00 0.00 H new ATOM 0 HB2 ARG A 16 15.654 4.412 -9.829 1.00 0.00 H new ATOM 0 HB3 ARG A 16 17.275 3.787 -9.593 1.00 0.00 H new ATOM 0 HG2 ARG A 16 14.999 2.073 -10.668 1.00 0.00 H new ATOM 0 HG3 ARG A 16 16.045 3.016 -11.709 1.00 0.00 H new ATOM 0 HD2 ARG A 16 18.040 1.779 -10.803 1.00 0.00 H new ATOM 0 HD3 ARG A 16 16.975 0.819 -9.795 1.00 0.00 H new ATOM 0 HE ARG A 16 17.179 0.674 -12.795 1.00 0.00 H new ATOM 0 HH11 ARG A 16 15.362 -0.356 -9.859 1.00 0.00 H new ATOM 0 HH12 ARG A 16 14.827 -1.877 -10.580 1.00 0.00 H new ATOM 0 HH21 ARG A 16 16.594 -1.405 -13.654 1.00 0.00 H new ATOM 0 HH22 ARG A 16 15.527 -2.474 -12.737 1.00 0.00 H new ATOM 219 N SER A 17 17.429 3.037 -6.374 1.00 0.00 N ATOM 220 CA SER A 17 18.166 3.601 -5.261 1.00 0.00 C ATOM 221 C SER A 17 19.059 2.512 -4.702 1.00 0.00 C ATOM 222 O SER A 17 19.268 1.477 -5.330 1.00 0.00 O ATOM 223 CB SER A 17 17.266 4.162 -4.115 1.00 0.00 C ATOM 224 OG SER A 17 18.006 5.032 -3.257 1.00 0.00 O ATOM 0 H SER A 17 17.613 2.044 -6.517 1.00 0.00 H new ATOM 0 HA SER A 17 18.730 4.453 -5.642 1.00 0.00 H new ATOM 0 HB2 SER A 17 16.421 4.701 -4.543 1.00 0.00 H new ATOM 0 HB3 SER A 17 16.856 3.336 -3.534 1.00 0.00 H new ATOM 0 HG SER A 17 18.862 5.257 -3.679 1.00 0.00 H new ATOM 230 N GLN A 18 19.614 2.730 -3.511 1.00 0.00 N ATOM 231 CA GLN A 18 20.595 1.898 -2.861 1.00 0.00 C ATOM 232 C GLN A 18 20.495 2.157 -1.355 1.00 0.00 C ATOM 233 O GLN A 18 21.021 3.159 -0.861 1.00 0.00 O ATOM 234 CB GLN A 18 22.033 2.263 -3.308 1.00 0.00 C ATOM 235 CG GLN A 18 22.413 1.712 -4.702 1.00 0.00 C ATOM 236 CD GLN A 18 23.860 2.020 -5.079 1.00 0.00 C ATOM 237 OE1 GLN A 18 24.116 2.775 -6.017 1.00 0.00 O ATOM 238 NE2 GLN A 18 24.827 1.417 -4.353 1.00 0.00 N ATOM 0 H GLN A 18 19.368 3.545 -2.949 1.00 0.00 H new ATOM 0 HA GLN A 18 20.402 0.857 -3.120 1.00 0.00 H new ATOM 0 HB2 GLN A 18 22.136 3.348 -3.316 1.00 0.00 H new ATOM 0 HB3 GLN A 18 22.740 1.881 -2.572 1.00 0.00 H new ATOM 0 HG2 GLN A 18 22.259 0.633 -4.717 1.00 0.00 H new ATOM 0 HG3 GLN A 18 21.747 2.139 -5.452 1.00 0.00 H new ATOM 0 HE21 GLN A 18 24.575 0.798 -3.583 1.00 0.00 H new ATOM 0 HE22 GLN A 18 25.809 1.581 -4.575 1.00 0.00 H new ATOM 247 N PRO A 19 19.827 1.314 -0.574 1.00 0.00 N ATOM 248 CA PRO A 19 18.955 0.229 -1.018 1.00 0.00 C ATOM 249 C PRO A 19 17.688 0.759 -1.679 1.00 0.00 C ATOM 250 O PRO A 19 17.365 1.928 -1.458 1.00 0.00 O ATOM 251 CB PRO A 19 18.625 -0.495 0.295 1.00 0.00 C ATOM 252 CG PRO A 19 18.620 0.615 1.346 1.00 0.00 C ATOM 253 CD PRO A 19 19.749 1.529 0.873 1.00 0.00 C ATOM 0 HA PRO A 19 19.420 -0.411 -1.768 1.00 0.00 H new ATOM 0 HB2 PRO A 19 17.659 -0.996 0.241 1.00 0.00 H new ATOM 0 HB3 PRO A 19 19.368 -1.259 0.526 1.00 0.00 H new ATOM 0 HG2 PRO A 19 17.664 1.137 1.380 1.00 0.00 H new ATOM 0 HG3 PRO A 19 18.806 0.226 2.347 1.00 0.00 H new ATOM 0 HD2 PRO A 19 19.537 2.572 1.106 1.00 0.00 H new ATOM 0 HD3 PRO A 19 20.691 1.278 1.361 1.00 0.00 H new ATOM 261 N PRO A 20 16.960 0.006 -2.493 1.00 0.00 N ATOM 262 CA PRO A 20 15.661 0.432 -2.991 1.00 0.00 C ATOM 263 C PRO A 20 14.621 0.460 -1.899 1.00 0.00 C ATOM 264 O PRO A 20 14.836 -0.038 -0.793 1.00 0.00 O ATOM 265 CB PRO A 20 15.323 -0.612 -4.061 1.00 0.00 C ATOM 266 CG PRO A 20 16.030 -1.875 -3.576 1.00 0.00 C ATOM 267 CD PRO A 20 17.317 -1.339 -2.950 1.00 0.00 C ATOM 0 HA PRO A 20 15.679 1.449 -3.383 1.00 0.00 H new ATOM 0 HB2 PRO A 20 14.247 -0.764 -4.146 1.00 0.00 H new ATOM 0 HB3 PRO A 20 15.680 -0.307 -5.044 1.00 0.00 H new ATOM 0 HG2 PRO A 20 15.427 -2.420 -2.850 1.00 0.00 H new ATOM 0 HG3 PRO A 20 16.237 -2.561 -4.398 1.00 0.00 H new ATOM 0 HD2 PRO A 20 17.649 -1.966 -2.122 1.00 0.00 H new ATOM 0 HD3 PRO A 20 18.131 -1.311 -3.675 1.00 0.00 H new ATOM 275 N THR A 21 13.478 1.070 -2.197 1.00 0.00 N ATOM 276 CA THR A 21 12.448 1.329 -1.213 1.00 0.00 C ATOM 277 C THR A 21 11.181 1.542 -1.990 1.00 0.00 C ATOM 278 O THR A 21 11.205 1.907 -3.165 1.00 0.00 O ATOM 279 CB THR A 21 12.795 2.470 -0.272 1.00 0.00 C ATOM 280 OG1 THR A 21 11.876 2.557 0.799 1.00 0.00 O ATOM 281 CG2 THR A 21 12.874 3.844 -0.949 1.00 0.00 C ATOM 0 H THR A 21 13.245 1.398 -3.134 1.00 0.00 H new ATOM 0 HA THR A 21 12.335 0.486 -0.531 1.00 0.00 H new ATOM 0 HB THR A 21 13.791 2.221 0.094 1.00 0.00 H new ATOM 0 HG1 THR A 21 11.677 1.657 1.133 1.00 0.00 H new ATOM 0 HG21 THR A 21 13.126 4.601 -0.207 1.00 0.00 H new ATOM 0 HG22 THR A 21 13.641 3.825 -1.723 1.00 0.00 H new ATOM 0 HG23 THR A 21 11.911 4.084 -1.399 1.00 0.00 H new ATOM 289 N CYS A 22 10.029 1.186 -1.415 1.00 0.00 N ATOM 290 CA CYS A 22 8.857 0.983 -2.241 1.00 0.00 C ATOM 291 C CYS A 22 7.605 1.385 -1.516 1.00 0.00 C ATOM 292 O CYS A 22 7.601 1.619 -0.306 1.00 0.00 O ATOM 293 CB CYS A 22 8.811 -0.495 -2.744 1.00 0.00 C ATOM 294 SG CYS A 22 7.694 -0.840 -4.140 1.00 0.00 S ATOM 0 H CYS A 22 9.893 1.039 -0.415 1.00 0.00 H new ATOM 0 HA CYS A 22 8.922 1.628 -3.117 1.00 0.00 H new ATOM 0 HB2 CYS A 22 9.820 -0.789 -3.033 1.00 0.00 H new ATOM 0 HB3 CYS A 22 8.520 -1.132 -1.908 1.00 0.00 H new ATOM 299 N ARG A 23 6.495 1.436 -2.263 1.00 0.00 N ATOM 300 CA ARG A 23 5.207 1.813 -1.729 1.00 0.00 C ATOM 301 C ARG A 23 4.121 1.671 -2.753 1.00 0.00 C ATOM 302 O ARG A 23 4.348 1.604 -3.958 1.00 0.00 O ATOM 303 CB ARG A 23 5.165 3.271 -1.192 1.00 0.00 C ATOM 304 CG ARG A 23 5.794 4.357 -2.089 1.00 0.00 C ATOM 305 CD ARG A 23 4.855 5.096 -3.053 1.00 0.00 C ATOM 306 NE ARG A 23 3.769 5.781 -2.290 1.00 0.00 N ATOM 307 CZ ARG A 23 3.900 6.950 -1.592 1.00 0.00 C ATOM 308 NH1 ARG A 23 5.077 7.633 -1.520 1.00 0.00 N ATOM 309 NH2 ARG A 23 2.780 7.429 -0.979 1.00 0.00 N ATOM 0 H ARG A 23 6.479 1.213 -3.258 1.00 0.00 H new ATOM 0 HA ARG A 23 5.042 1.128 -0.897 1.00 0.00 H new ATOM 0 HB2 ARG A 23 4.123 3.538 -1.013 1.00 0.00 H new ATOM 0 HB3 ARG A 23 5.670 3.293 -0.226 1.00 0.00 H new ATOM 0 HG2 ARG A 23 6.267 5.097 -1.444 1.00 0.00 H new ATOM 0 HG3 ARG A 23 6.586 3.894 -2.677 1.00 0.00 H new ATOM 0 HD2 ARG A 23 5.419 5.827 -3.633 1.00 0.00 H new ATOM 0 HD3 ARG A 23 4.422 4.391 -3.763 1.00 0.00 H new ATOM 0 HE ARG A 23 2.850 5.339 -2.289 1.00 0.00 H new ATOM 0 HH11 ARG A 23 5.904 7.276 -1.998 1.00 0.00 H new ATOM 0 HH12 ARG A 23 5.131 8.502 -0.988 1.00 0.00 H new ATOM 0 HH21 ARG A 23 1.900 6.919 -1.054 1.00 0.00 H new ATOM 0 HH22 ARG A 23 2.822 8.297 -0.445 1.00 0.00 H new ATOM 323 N CYS A 24 2.883 1.557 -2.251 1.00 0.00 N ATOM 324 CA CYS A 24 1.671 1.409 -3.031 1.00 0.00 C ATOM 325 C CYS A 24 1.246 2.740 -3.604 1.00 0.00 C ATOM 326 O CYS A 24 1.813 3.776 -3.285 1.00 0.00 O ATOM 327 CB CYS A 24 0.524 0.836 -2.151 1.00 0.00 C ATOM 328 SG CYS A 24 1.002 -0.713 -1.325 1.00 0.00 S ATOM 0 H CYS A 24 2.704 1.567 -1.247 1.00 0.00 H new ATOM 0 HA CYS A 24 1.877 0.716 -3.847 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.241 1.574 -1.400 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.354 0.659 -2.772 1.00 0.00 H new ATOM 333 N VAL A 25 0.153 2.762 -4.369 1.00 0.00 N ATOM 334 CA VAL A 25 -0.205 3.854 -5.268 1.00 0.00 C ATOM 335 C VAL A 25 -1.558 3.579 -5.927 1.00 0.00 C ATOM 336 O VAL A 25 -2.190 4.519 -6.409 1.00 0.00 O ATOM 337 CB VAL A 25 0.744 4.117 -6.472 1.00 0.00 C ATOM 338 CG1 VAL A 25 2.194 4.468 -6.073 1.00 0.00 C ATOM 339 CG2 VAL A 25 0.769 2.936 -7.464 1.00 0.00 C ATOM 0 H VAL A 25 -0.524 1.999 -4.379 1.00 0.00 H new ATOM 0 HA VAL A 25 -0.172 4.715 -4.600 1.00 0.00 H new ATOM 0 HB VAL A 25 0.316 4.995 -6.955 1.00 0.00 H new ATOM 0 HG11 VAL A 25 2.788 4.636 -6.971 1.00 0.00 H new ATOM 0 HG12 VAL A 25 2.195 5.371 -5.463 1.00 0.00 H new ATOM 0 HG13 VAL A 25 2.624 3.645 -5.502 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.445 3.167 -8.287 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.114 2.038 -6.952 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.234 2.768 -7.855 1.00 0.00 H new ATOM 349 N ASP A 26 -2.145 2.353 -5.841 1.00 0.00 N ATOM 350 CA ASP A 26 -3.580 2.264 -5.627 1.00 0.00 C ATOM 351 C ASP A 26 -3.957 2.737 -4.225 1.00 0.00 C ATOM 352 O ASP A 26 -3.260 2.441 -3.259 1.00 0.00 O ATOM 353 CB ASP A 26 -4.140 0.835 -5.881 1.00 0.00 C ATOM 354 CG ASP A 26 -3.612 -0.225 -4.915 1.00 0.00 C ATOM 355 OD1 ASP A 26 -2.460 -0.624 -4.862 1.00 0.00 O ATOM 356 OD2 ASP A 26 -4.571 -0.752 -4.078 1.00 0.00 O ATOM 0 H ASP A 26 -1.656 1.461 -5.915 1.00 0.00 H new ATOM 0 HA ASP A 26 -4.040 2.926 -6.361 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -5.227 0.865 -5.811 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -3.894 0.536 -6.900 1.00 0.00 H new ATOM 362 N VAL A 27 -5.068 3.474 -4.084 1.00 0.00 N ATOM 363 CA VAL A 27 -5.623 3.766 -2.775 1.00 0.00 C ATOM 364 C VAL A 27 -6.517 2.635 -2.351 1.00 0.00 C ATOM 365 O VAL A 27 -7.142 1.981 -3.185 1.00 0.00 O ATOM 366 CB VAL A 27 -6.371 5.086 -2.685 1.00 0.00 C ATOM 367 CG1 VAL A 27 -5.538 6.178 -3.370 1.00 0.00 C ATOM 368 CG2 VAL A 27 -7.792 5.036 -3.277 1.00 0.00 C ATOM 0 H VAL A 27 -5.591 3.873 -4.864 1.00 0.00 H new ATOM 0 HA VAL A 27 -4.774 3.869 -2.100 1.00 0.00 H new ATOM 0 HB VAL A 27 -6.505 5.311 -1.627 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -6.066 7.130 -3.311 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -4.573 6.267 -2.870 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -5.382 5.914 -4.416 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -8.263 6.014 -3.176 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -7.737 4.766 -4.332 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -8.383 4.292 -2.742 1.00 0.00 H new ATOM 378 N ARG A 28 -6.601 2.360 -1.046 1.00 0.00 N ATOM 379 CA ARG A 28 -7.409 1.258 -0.599 1.00 0.00 C ATOM 380 C ARG A 28 -7.766 1.310 0.863 1.00 0.00 C ATOM 381 O ARG A 28 -7.274 2.128 1.637 1.00 0.00 O ATOM 382 CB ARG A 28 -6.776 -0.099 -0.949 1.00 0.00 C ATOM 383 CG ARG A 28 -5.433 -0.411 -0.266 1.00 0.00 C ATOM 384 CD ARG A 28 -5.522 -1.254 1.017 1.00 0.00 C ATOM 385 NE ARG A 28 -6.520 -2.360 0.889 1.00 0.00 N ATOM 386 CZ ARG A 28 -6.497 -3.322 -0.081 1.00 0.00 C ATOM 387 NH1 ARG A 28 -5.480 -3.432 -0.977 1.00 0.00 N ATOM 388 NH2 ARG A 28 -7.560 -4.166 -0.177 1.00 0.00 N ATOM 0 H ARG A 28 -6.126 2.880 -0.308 1.00 0.00 H new ATOM 0 HA ARG A 28 -8.345 1.361 -1.148 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -7.484 -0.886 -0.690 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -6.631 -0.143 -2.028 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -4.795 -0.933 -0.979 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -4.939 0.531 -0.027 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -4.542 -1.674 1.244 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -5.796 -0.613 1.855 1.00 0.00 H new ATOM 0 HE ARG A 28 -7.273 -2.399 1.576 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -4.695 -2.781 -0.940 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -5.502 -4.165 -1.686 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -8.346 -4.071 0.466 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -7.570 -4.894 -0.892 1.00 0.00 H new ATOM 402 N GLU A 29 -8.691 0.413 1.239 1.00 0.00 N ATOM 403 CA GLU A 29 -9.315 0.263 2.525 1.00 0.00 C ATOM 404 C GLU A 29 -8.371 0.166 3.720 1.00 0.00 C ATOM 405 O GLU A 29 -8.292 1.082 4.536 1.00 0.00 O ATOM 406 CB GLU A 29 -10.292 -0.926 2.404 1.00 0.00 C ATOM 407 CG GLU A 29 -11.543 -0.626 1.536 1.00 0.00 C ATOM 408 CD GLU A 29 -12.382 -1.888 1.332 1.00 0.00 C ATOM 409 OE1 GLU A 29 -12.120 -2.803 0.573 1.00 0.00 O ATOM 410 OE2 GLU A 29 -13.515 -1.923 2.108 1.00 0.00 O ATOM 0 H GLU A 29 -9.040 -0.280 0.576 1.00 0.00 H new ATOM 0 HA GLU A 29 -9.845 1.184 2.765 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -9.762 -1.777 1.978 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -10.616 -1.220 3.402 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -12.147 0.144 2.016 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -11.233 -0.230 0.569 1.00 0.00 H new ATOM 418 N SER A 30 -7.648 -0.956 3.878 1.00 0.00 N ATOM 419 CA SER A 30 -6.803 -1.194 5.048 1.00 0.00 C ATOM 420 C SER A 30 -5.540 -0.364 5.142 1.00 0.00 C ATOM 421 O SER A 30 -4.701 -0.327 4.242 1.00 0.00 O ATOM 422 CB SER A 30 -6.375 -2.675 5.287 1.00 0.00 C ATOM 423 OG SER A 30 -7.504 -3.536 5.474 1.00 0.00 O ATOM 0 H SER A 30 -7.637 -1.717 3.199 1.00 0.00 H new ATOM 0 HA SER A 30 -7.504 -0.879 5.821 1.00 0.00 H new ATOM 0 HB2 SER A 30 -5.789 -3.025 4.437 1.00 0.00 H new ATOM 0 HB3 SER A 30 -5.729 -2.729 6.163 1.00 0.00 H new ATOM 0 HG SER A 30 -7.197 -4.461 5.577 1.00 0.00 H new ATOM 429 N CYS A 31 -5.352 0.282 6.304 1.00 0.00 N ATOM 430 CA CYS A 31 -4.095 0.880 6.721 1.00 0.00 C ATOM 431 C CYS A 31 -3.484 -0.009 7.791 1.00 0.00 C ATOM 432 O CYS A 31 -4.156 -0.848 8.391 1.00 0.00 O ATOM 433 CB CYS A 31 -4.279 2.333 7.240 1.00 0.00 C ATOM 434 SG CYS A 31 -3.611 3.559 6.064 1.00 0.00 S ATOM 0 H CYS A 31 -6.097 0.400 6.991 1.00 0.00 H new ATOM 0 HA CYS A 31 -3.429 0.950 5.861 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.338 2.528 7.407 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.779 2.442 8.202 1.00 0.00 H new ATOM 439 N HIS A 32 -2.165 0.105 8.033 1.00 0.00 N ATOM 440 CA HIS A 32 -1.487 -0.661 9.054 1.00 0.00 C ATOM 441 C HIS A 32 -0.398 0.184 9.671 1.00 0.00 C ATOM 442 O HIS A 32 0.040 1.193 9.119 1.00 0.00 O ATOM 443 CB HIS A 32 -0.820 -1.950 8.500 1.00 0.00 C ATOM 444 CG HIS A 32 -1.760 -3.090 8.283 1.00 0.00 C ATOM 445 ND1 HIS A 32 -2.054 -4.190 9.021 1.00 0.00 N flip ATOM 446 CD2 HIS A 32 -2.480 -3.172 7.133 1.00 0.00 C flip ATOM 447 CE1 HIS A 32 -2.964 -4.915 8.304 1.00 0.00 C flip ATOM 448 NE2 HIS A 32 -3.206 -4.272 7.171 1.00 0.00 N flip ATOM 0 H HIS A 32 -1.553 0.736 7.516 1.00 0.00 H new ATOM 0 HA HIS A 32 -2.245 -0.950 9.782 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -0.331 -1.714 7.555 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -0.039 -2.266 9.192 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -1.670 -4.430 9.935 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -2.461 -2.457 6.324 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -3.409 -5.851 8.608 1.00 0.00 H new ATOM 457 N SER A 33 0.113 -0.252 10.834 1.00 0.00 N ATOM 458 CA SER A 33 1.172 0.408 11.583 1.00 0.00 C ATOM 459 C SER A 33 2.541 0.222 10.957 1.00 0.00 C ATOM 460 O SER A 33 3.541 0.773 11.403 1.00 0.00 O ATOM 461 CB SER A 33 1.260 -0.146 13.020 1.00 0.00 C ATOM 462 OG SER A 33 -0.004 -0.008 13.667 1.00 0.00 O ATOM 0 H SER A 33 -0.218 -1.104 11.286 1.00 0.00 H new ATOM 0 HA SER A 33 0.910 1.466 11.578 1.00 0.00 H new ATOM 0 HB2 SER A 33 1.556 -1.195 12.998 1.00 0.00 H new ATOM 0 HB3 SER A 33 2.026 0.390 13.580 1.00 0.00 H new ATOM 0 HG SER A 33 0.055 -0.362 14.579 1.00 0.00 H new ATOM 468 N ALA A 34 2.607 -0.546 9.853 1.00 0.00 N ATOM 469 CA ALA A 34 3.777 -0.802 9.051 1.00 0.00 C ATOM 470 C ALA A 34 4.306 0.421 8.322 1.00 0.00 C ATOM 471 O ALA A 34 5.465 0.471 7.915 1.00 0.00 O ATOM 472 CB ALA A 34 3.441 -1.919 8.039 1.00 0.00 C ATOM 0 H ALA A 34 1.783 -1.026 9.491 1.00 0.00 H new ATOM 0 HA ALA A 34 4.575 -1.106 9.729 1.00 0.00 H new ATOM 0 HB1 ALA A 34 4.316 -2.127 7.423 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.153 -2.822 8.577 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.617 -1.597 7.403 1.00 0.00 H new ATOM 478 N CYS A 35 3.460 1.451 8.171 1.00 0.00 N ATOM 479 CA CYS A 35 3.826 2.769 7.722 1.00 0.00 C ATOM 480 C CYS A 35 3.559 3.787 8.813 1.00 0.00 C ATOM 481 O CYS A 35 2.722 3.563 9.683 1.00 0.00 O ATOM 482 CB CYS A 35 3.054 3.075 6.421 1.00 0.00 C ATOM 483 SG CYS A 35 1.254 3.343 6.561 1.00 0.00 S ATOM 0 H CYS A 35 2.463 1.367 8.372 1.00 0.00 H new ATOM 0 HA CYS A 35 4.893 2.821 7.506 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.494 3.964 5.969 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.220 2.250 5.728 1.00 0.00 H new ATOM 488 N ASP A 36 4.264 4.936 8.828 1.00 0.00 N ATOM 489 CA ASP A 36 4.102 5.912 9.896 1.00 0.00 C ATOM 490 C ASP A 36 2.859 6.775 9.730 1.00 0.00 C ATOM 491 O ASP A 36 2.061 6.917 10.649 1.00 0.00 O ATOM 492 CB ASP A 36 5.393 6.758 10.111 1.00 0.00 C ATOM 493 CG ASP A 36 5.719 7.759 9.016 1.00 0.00 C ATOM 494 OD1 ASP A 36 5.660 8.968 9.121 1.00 0.00 O ATOM 495 OD2 ASP A 36 6.080 7.166 7.835 1.00 0.00 O ATOM 0 H ASP A 36 4.943 5.199 8.114 1.00 0.00 H new ATOM 0 HA ASP A 36 3.942 5.342 10.811 1.00 0.00 H new ATOM 0 HB2 ASP A 36 5.298 7.297 11.053 1.00 0.00 H new ATOM 0 HB3 ASP A 36 6.237 6.077 10.217 1.00 0.00 H new ATOM 501 N LYS A 37 2.687 7.380 8.540 1.00 0.00 N ATOM 502 CA LYS A 37 1.597 8.278 8.247 1.00 0.00 C ATOM 503 C LYS A 37 0.583 7.628 7.332 1.00 0.00 C ATOM 504 O LYS A 37 0.777 7.524 6.121 1.00 0.00 O ATOM 505 CB LYS A 37 2.109 9.574 7.574 1.00 0.00 C ATOM 506 CG LYS A 37 1.056 10.694 7.469 1.00 0.00 C ATOM 507 CD LYS A 37 0.705 11.351 8.818 1.00 0.00 C ATOM 508 CE LYS A 37 -0.204 12.586 8.704 1.00 0.00 C ATOM 509 NZ LYS A 37 -1.576 12.216 8.292 1.00 0.00 N ATOM 0 H LYS A 37 3.322 7.244 7.754 1.00 0.00 H new ATOM 0 HA LYS A 37 1.124 8.522 9.198 1.00 0.00 H new ATOM 0 HB2 LYS A 37 2.965 9.948 8.136 1.00 0.00 H new ATOM 0 HB3 LYS A 37 2.466 9.333 6.573 1.00 0.00 H new ATOM 0 HG2 LYS A 37 1.423 11.461 6.787 1.00 0.00 H new ATOM 0 HG3 LYS A 37 0.147 10.284 7.028 1.00 0.00 H new ATOM 0 HD2 LYS A 37 0.216 10.612 9.452 1.00 0.00 H new ATOM 0 HD3 LYS A 37 1.629 11.640 9.319 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -0.238 13.103 9.663 1.00 0.00 H new ATOM 0 HE3 LYS A 37 0.218 13.284 7.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -1.916 12.888 7.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -1.571 11.256 7.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -2.206 12.243 9.119 1.00 0.00 H new ATOM 523 N CYS A 38 -0.556 7.193 7.881 1.00 0.00 N ATOM 524 CA CYS A 38 -1.744 6.943 7.117 1.00 0.00 C ATOM 525 C CYS A 38 -2.533 8.231 6.987 1.00 0.00 C ATOM 526 O CYS A 38 -2.733 8.967 7.949 1.00 0.00 O ATOM 527 CB CYS A 38 -2.601 5.872 7.834 1.00 0.00 C ATOM 528 SG CYS A 38 -4.086 5.343 6.905 1.00 0.00 S ATOM 0 H CYS A 38 -0.662 7.008 8.879 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.476 6.581 6.124 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.979 4.998 8.029 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -2.914 6.263 8.802 1.00 0.00 H new ATOM 533 N VAL A 39 -3.013 8.539 5.778 1.00 0.00 N ATOM 534 CA VAL A 39 -4.035 9.522 5.549 1.00 0.00 C ATOM 535 C VAL A 39 -5.205 8.700 5.076 1.00 0.00 C ATOM 536 O VAL A 39 -5.011 7.816 4.242 1.00 0.00 O ATOM 537 CB VAL A 39 -3.575 10.429 4.436 1.00 0.00 C ATOM 538 CG1 VAL A 39 -4.688 11.339 3.922 1.00 0.00 C ATOM 539 CG2 VAL A 39 -2.423 11.293 4.957 1.00 0.00 C ATOM 0 H VAL A 39 -2.683 8.092 4.922 1.00 0.00 H new ATOM 0 HA VAL A 39 -4.269 10.135 6.420 1.00 0.00 H new ATOM 0 HB VAL A 39 -3.258 9.802 3.603 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -4.301 11.970 3.122 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -5.508 10.731 3.540 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -5.050 11.966 4.736 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -2.078 11.956 4.164 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -2.768 11.888 5.803 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -1.602 10.651 5.276 1.00 0.00 H new ATOM 549 N CYS A 40 -6.434 8.937 5.568 1.00 0.00 N ATOM 550 CA CYS A 40 -7.538 8.063 5.269 1.00 0.00 C ATOM 551 C CYS A 40 -8.827 8.825 5.225 1.00 0.00 C ATOM 552 O CYS A 40 -9.622 8.873 6.159 1.00 0.00 O ATOM 553 CB CYS A 40 -7.592 6.921 6.289 1.00 0.00 C ATOM 554 SG CYS A 40 -8.441 5.425 5.698 1.00 0.00 S ATOM 0 H CYS A 40 -6.668 9.727 6.169 1.00 0.00 H new ATOM 0 HA CYS A 40 -7.387 7.629 4.281 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -6.574 6.657 6.575 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -8.094 7.277 7.189 1.00 0.00 H new ATOM 559 N ALA A 41 -9.028 9.493 4.083 1.00 0.00 N ATOM 560 CA ALA A 41 -10.197 10.279 3.793 1.00 0.00 C ATOM 561 C ALA A 41 -11.466 9.463 3.656 1.00 0.00 C ATOM 562 O ALA A 41 -11.521 8.423 2.995 1.00 0.00 O ATOM 563 CB ALA A 41 -9.982 11.206 2.596 1.00 0.00 C ATOM 0 H ALA A 41 -8.350 9.491 3.321 1.00 0.00 H new ATOM 0 HA ALA A 41 -10.348 10.906 4.672 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -10.890 11.780 2.413 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -9.158 11.888 2.807 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -9.745 10.612 1.714 1.00 0.00 H new ATOM 569 N TYR A 42 -12.540 9.976 4.264 1.00 0.00 N ATOM 570 CA TYR A 42 -13.768 9.296 4.605 1.00 0.00 C ATOM 571 C TYR A 42 -14.776 9.216 3.477 1.00 0.00 C ATOM 572 O TYR A 42 -15.968 8.983 3.676 1.00 0.00 O ATOM 573 CB TYR A 42 -14.375 9.996 5.846 1.00 0.00 C ATOM 574 CG TYR A 42 -14.498 11.491 5.641 1.00 0.00 C ATOM 575 CD1 TYR A 42 -15.624 12.016 4.986 1.00 0.00 C ATOM 576 CD2 TYR A 42 -13.464 12.374 6.020 1.00 0.00 C ATOM 577 CE1 TYR A 42 -15.707 13.379 4.687 1.00 0.00 C ATOM 578 CE2 TYR A 42 -13.541 13.736 5.704 1.00 0.00 C ATOM 579 CZ TYR A 42 -14.661 14.234 5.033 1.00 0.00 C ATOM 580 OH TYR A 42 -14.736 15.593 4.691 1.00 0.00 O ATOM 0 H TYR A 42 -12.563 10.955 4.548 1.00 0.00 H new ATOM 0 HA TYR A 42 -13.520 8.256 4.819 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -15.358 9.575 6.057 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -13.751 9.798 6.717 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -16.435 11.359 4.710 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -12.607 11.996 6.558 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -16.581 13.770 4.188 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -12.736 14.401 5.979 1.00 0.00 H new ATOM 0 HH TYR A 42 -13.930 16.054 5.003 1.00 0.00 H new ATOM 590 N SER A 43 -14.272 9.392 2.255 1.00 0.00 N ATOM 591 CA SER A 43 -14.945 9.309 0.972 1.00 0.00 C ATOM 592 C SER A 43 -15.566 7.956 0.666 1.00 0.00 C ATOM 593 O SER A 43 -15.650 7.048 1.493 1.00 0.00 O ATOM 594 CB SER A 43 -13.973 9.651 -0.187 1.00 0.00 C ATOM 595 OG SER A 43 -13.338 10.909 0.014 1.00 0.00 O ATOM 0 H SER A 43 -13.285 9.618 2.135 1.00 0.00 H new ATOM 0 HA SER A 43 -15.754 10.036 1.049 1.00 0.00 H new ATOM 0 HB2 SER A 43 -13.217 8.871 -0.270 1.00 0.00 H new ATOM 0 HB3 SER A 43 -14.521 9.666 -1.129 1.00 0.00 H new ATOM 0 HG SER A 43 -12.731 11.092 -0.734 1.00 0.00 H new ATOM 601 N ASN A 44 -15.980 7.769 -0.590 1.00 0.00 N ATOM 602 CA ASN A 44 -16.743 6.637 -1.025 1.00 0.00 C ATOM 603 C ASN A 44 -16.365 6.357 -2.476 1.00 0.00 C ATOM 604 O ASN A 44 -16.784 7.092 -3.370 1.00 0.00 O ATOM 605 CB ASN A 44 -18.221 7.063 -0.888 1.00 0.00 C ATOM 606 CG ASN A 44 -19.239 5.969 -1.170 1.00 0.00 C ATOM 607 OD1 ASN A 44 -19.727 5.322 -0.238 1.00 0.00 O ATOM 608 ND2 ASN A 44 -19.587 5.751 -2.457 1.00 0.00 N ATOM 0 H ASN A 44 -15.778 8.430 -1.340 1.00 0.00 H new ATOM 0 HA ASN A 44 -16.561 5.729 -0.450 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -18.383 7.436 0.123 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -18.407 7.894 -1.568 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -20.274 5.032 -2.685 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -19.163 6.305 -3.201 1.00 0.00 H new ATOM 615 N PRO A 45 -15.548 5.344 -2.751 1.00 0.00 N ATOM 616 CA PRO A 45 -14.766 4.569 -1.783 1.00 0.00 C ATOM 617 C PRO A 45 -13.680 5.419 -1.126 1.00 0.00 C ATOM 618 O PRO A 45 -13.414 6.508 -1.644 1.00 0.00 O ATOM 619 CB PRO A 45 -14.175 3.446 -2.648 1.00 0.00 C ATOM 620 CG PRO A 45 -13.982 4.094 -4.017 1.00 0.00 C ATOM 621 CD PRO A 45 -15.207 4.999 -4.131 1.00 0.00 C ATOM 0 HA PRO A 45 -15.358 4.196 -0.947 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -13.231 3.084 -2.241 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -14.847 2.590 -2.703 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -13.053 4.661 -4.070 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -13.949 3.353 -4.816 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -14.987 5.890 -4.718 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -16.032 4.487 -4.626 1.00 0.00 H new ATOM 629 N PRO A 46 -13.092 5.048 0.005 1.00 0.00 N ATOM 630 CA PRO A 46 -12.204 5.931 0.747 1.00 0.00 C ATOM 631 C PRO A 46 -10.884 6.148 0.054 1.00 0.00 C ATOM 632 O PRO A 46 -10.429 5.311 -0.724 1.00 0.00 O ATOM 633 CB PRO A 46 -11.991 5.203 2.075 1.00 0.00 C ATOM 634 CG PRO A 46 -12.179 3.730 1.727 1.00 0.00 C ATOM 635 CD PRO A 46 -13.302 3.773 0.693 1.00 0.00 C ATOM 0 HA PRO A 46 -12.634 6.927 0.855 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -10.997 5.393 2.479 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -12.708 5.529 2.828 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -11.269 3.290 1.319 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -12.455 3.139 2.600 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -13.243 2.931 0.003 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -14.283 3.730 1.166 1.00 0.00 H new ATOM 643 N GLN A 47 -10.243 7.288 0.337 1.00 0.00 N ATOM 644 CA GLN A 47 -9.010 7.662 -0.297 1.00 0.00 C ATOM 645 C GLN A 47 -7.990 7.615 0.796 1.00 0.00 C ATOM 646 O GLN A 47 -7.946 8.459 1.686 1.00 0.00 O ATOM 647 CB GLN A 47 -9.093 9.055 -0.958 1.00 0.00 C ATOM 648 CG GLN A 47 -10.230 9.153 -2.004 1.00 0.00 C ATOM 649 CD GLN A 47 -9.959 8.350 -3.279 1.00 0.00 C ATOM 650 OE1 GLN A 47 -10.647 7.377 -3.591 1.00 0.00 O ATOM 651 NE2 GLN A 47 -8.952 8.795 -4.063 1.00 0.00 N ATOM 0 H GLN A 47 -10.581 7.968 1.018 1.00 0.00 H new ATOM 0 HA GLN A 47 -8.756 6.990 -1.117 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -9.248 9.810 -0.187 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -8.142 9.282 -1.439 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -11.158 8.802 -1.554 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -10.380 10.200 -2.269 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -8.401 9.604 -3.775 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -8.743 8.322 -4.942 1.00 0.00 H new ATOM 660 N CYS A 48 -7.156 6.577 0.786 1.00 0.00 N ATOM 661 CA CYS A 48 -6.583 6.105 2.014 1.00 0.00 C ATOM 662 C CYS A 48 -5.357 5.335 1.640 1.00 0.00 C ATOM 663 O CYS A 48 -5.353 4.497 0.738 1.00 0.00 O ATOM 664 CB CYS A 48 -7.600 5.225 2.777 1.00 0.00 C ATOM 665 SG CYS A 48 -7.084 4.617 4.416 1.00 0.00 S ATOM 0 H CYS A 48 -6.875 6.064 -0.050 1.00 0.00 H new ATOM 0 HA CYS A 48 -6.325 6.927 2.681 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -8.520 5.796 2.900 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -7.840 4.363 2.154 1.00 0.00 H new ATOM 670 N GLN A 49 -4.252 5.784 2.245 1.00 0.00 N ATOM 671 CA GLN A 49 -2.924 5.552 1.773 1.00 0.00 C ATOM 672 C GLN A 49 -1.944 5.662 2.908 1.00 0.00 C ATOM 673 O GLN A 49 -2.035 6.535 3.769 1.00 0.00 O ATOM 674 CB GLN A 49 -2.521 6.705 0.823 1.00 0.00 C ATOM 675 CG GLN A 49 -2.994 6.553 -0.636 1.00 0.00 C ATOM 676 CD GLN A 49 -3.091 7.931 -1.288 1.00 0.00 C ATOM 677 OE1 GLN A 49 -2.259 8.346 -2.099 1.00 0.00 O ATOM 678 NE2 GLN A 49 -4.139 8.686 -0.882 1.00 0.00 N ATOM 0 H GLN A 49 -4.281 6.335 3.103 1.00 0.00 H new ATOM 0 HA GLN A 49 -2.906 4.570 1.301 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -2.920 7.638 1.221 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -1.435 6.795 0.828 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -2.298 5.925 -1.191 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -3.964 6.056 -0.665 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -4.808 8.310 -0.210 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -4.260 9.630 -1.248 1.00 0.00 H new ATOM 687 N CYS A 50 -0.902 4.824 2.843 1.00 0.00 N ATOM 688 CA CYS A 50 0.354 5.074 3.522 1.00 0.00 C ATOM 689 C CYS A 50 1.150 6.129 2.778 1.00 0.00 C ATOM 690 O CYS A 50 1.843 5.832 1.810 1.00 0.00 O ATOM 691 CB CYS A 50 1.220 3.795 3.595 1.00 0.00 C ATOM 692 SG CYS A 50 0.593 2.589 4.799 1.00 0.00 S ATOM 0 H CYS A 50 -0.917 3.953 2.313 1.00 0.00 H new ATOM 0 HA CYS A 50 0.112 5.410 4.530 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.259 3.331 2.609 1.00 0.00 H new ATOM 0 HB3 CYS A 50 2.242 4.068 3.859 1.00 0.00 H new ATOM 697 N TYR A 51 1.030 7.398 3.210 1.00 0.00 N ATOM 698 CA TYR A 51 1.893 8.553 2.966 1.00 0.00 C ATOM 699 C TYR A 51 3.383 8.347 3.251 1.00 0.00 C ATOM 700 O TYR A 51 4.029 9.129 3.947 1.00 0.00 O ATOM 701 CB TYR A 51 1.336 9.832 3.659 1.00 0.00 C ATOM 702 CG TYR A 51 0.451 10.581 2.692 1.00 0.00 C ATOM 703 CD1 TYR A 51 -0.774 10.040 2.258 1.00 0.00 C ATOM 704 CD2 TYR A 51 0.862 11.810 2.144 1.00 0.00 C ATOM 705 CE1 TYR A 51 -1.560 10.708 1.312 1.00 0.00 C ATOM 706 CE2 TYR A 51 0.090 12.463 1.183 1.00 0.00 C ATOM 707 CZ TYR A 51 -1.121 11.916 0.763 1.00 0.00 C ATOM 708 OH TYR A 51 -1.879 12.575 -0.223 1.00 0.00 O ATOM 0 H TYR A 51 0.240 7.659 3.800 1.00 0.00 H new ATOM 0 HA TYR A 51 1.858 8.693 1.886 1.00 0.00 H new ATOM 0 HB2 TYR A 51 0.771 9.559 4.550 1.00 0.00 H new ATOM 0 HB3 TYR A 51 2.158 10.469 3.986 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -1.112 9.097 2.661 1.00 0.00 H new ATOM 0 HD2 TYR A 51 1.790 12.255 2.473 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -2.507 10.289 1.006 1.00 0.00 H new ATOM 0 HE2 TYR A 51 0.432 13.397 0.762 1.00 0.00 H new ATOM 0 HH TYR A 51 -1.423 13.400 -0.489 1.00 0.00 H new ATOM 718 N ASP A 52 3.964 7.256 2.756 1.00 0.00 N ATOM 719 CA ASP A 52 5.263 6.789 3.167 1.00 0.00 C ATOM 720 C ASP A 52 5.878 5.879 2.117 1.00 0.00 C ATOM 721 O ASP A 52 5.186 5.158 1.407 1.00 0.00 O ATOM 722 CB ASP A 52 5.027 5.978 4.463 1.00 0.00 C ATOM 723 CG ASP A 52 6.311 5.564 5.142 1.00 0.00 C ATOM 724 OD1 ASP A 52 7.410 6.037 4.957 1.00 0.00 O ATOM 725 OD2 ASP A 52 6.079 4.562 6.041 1.00 0.00 O ATOM 0 H ASP A 52 3.527 6.669 2.045 1.00 0.00 H new ATOM 0 HA ASP A 52 5.945 7.627 3.312 1.00 0.00 H new ATOM 0 HB2 ASP A 52 4.432 6.574 5.155 1.00 0.00 H new ATOM 0 HB3 ASP A 52 4.444 5.088 4.227 1.00 0.00 H new ATOM 731 N THR A 53 7.219 5.867 2.054 1.00 0.00 N ATOM 732 CA THR A 53 8.007 4.970 1.236 1.00 0.00 C ATOM 733 C THR A 53 8.936 4.194 2.147 1.00 0.00 C ATOM 734 O THR A 53 9.874 4.770 2.694 1.00 0.00 O ATOM 735 CB THR A 53 8.865 5.713 0.223 1.00 0.00 C ATOM 736 OG1 THR A 53 8.091 6.636 -0.528 1.00 0.00 O ATOM 737 CG2 THR A 53 9.437 4.720 -0.785 1.00 0.00 C ATOM 0 H THR A 53 7.793 6.512 2.597 1.00 0.00 H new ATOM 0 HA THR A 53 7.319 4.322 0.692 1.00 0.00 H new ATOM 0 HB THR A 53 9.645 6.232 0.779 1.00 0.00 H new ATOM 0 HG1 THR A 53 8.677 7.143 -1.128 1.00 0.00 H new ATOM 0 HG21 THR A 53 10.052 5.252 -1.511 1.00 0.00 H new ATOM 0 HG22 THR A 53 10.047 3.983 -0.263 1.00 0.00 H new ATOM 0 HG23 THR A 53 8.621 4.215 -1.302 1.00 0.00 H new ATOM 745 N HIS A 54 8.711 2.890 2.420 1.00 0.00 N ATOM 746 CA HIS A 54 9.657 2.124 3.220 1.00 0.00 C ATOM 747 C HIS A 54 9.794 0.660 2.848 1.00 0.00 C ATOM 748 O HIS A 54 10.845 0.194 2.415 1.00 0.00 O ATOM 749 CB HIS A 54 9.480 2.298 4.743 1.00 0.00 C ATOM 750 CG HIS A 54 10.808 2.350 5.440 1.00 0.00 C ATOM 751 ND1 HIS A 54 11.293 3.538 5.904 1.00 0.00 N ATOM 752 CD2 HIS A 54 11.774 1.424 5.641 1.00 0.00 C ATOM 753 CE1 HIS A 54 12.503 3.343 6.389 1.00 0.00 C ATOM 754 NE2 HIS A 54 12.825 2.067 6.238 1.00 0.00 N ATOM 0 H HIS A 54 7.897 2.366 2.100 1.00 0.00 H new ATOM 0 HA HIS A 54 10.607 2.584 2.949 1.00 0.00 H new ATOM 0 HB2 HIS A 54 8.924 3.213 4.945 1.00 0.00 H new ATOM 0 HB3 HIS A 54 8.890 1.472 5.140 1.00 0.00 H new ATOM 0 HD2 HIS A 54 11.725 0.377 5.380 1.00 0.00 H new ATOM 0 HE1 HIS A 54 13.130 4.100 6.837 1.00 0.00 H new ATOM 0 HE2 HIS A 54 13.706 1.637 6.519 1.00 0.00 H new ATOM 763 N LYS A 55 8.723 -0.129 3.065 1.00 0.00 N ATOM 764 CA LYS A 55 8.714 -1.561 2.856 1.00 0.00 C ATOM 765 C LYS A 55 8.648 -1.923 1.381 1.00 0.00 C ATOM 766 O LYS A 55 8.526 -1.073 0.502 1.00 0.00 O ATOM 767 CB LYS A 55 7.516 -2.219 3.595 1.00 0.00 C ATOM 768 CG LYS A 55 7.786 -2.676 5.040 1.00 0.00 C ATOM 769 CD LYS A 55 8.163 -1.555 6.020 1.00 0.00 C ATOM 770 CE LYS A 55 8.387 -2.044 7.460 1.00 0.00 C ATOM 771 NZ LYS A 55 7.122 -2.515 8.069 1.00 0.00 N ATOM 0 H LYS A 55 7.830 0.235 3.397 1.00 0.00 H new ATOM 0 HA LYS A 55 9.651 -1.941 3.262 1.00 0.00 H new ATOM 0 HB2 LYS A 55 6.688 -1.510 3.607 1.00 0.00 H new ATOM 0 HB3 LYS A 55 7.187 -3.083 3.017 1.00 0.00 H new ATOM 0 HG2 LYS A 55 6.897 -3.182 5.416 1.00 0.00 H new ATOM 0 HG3 LYS A 55 8.590 -3.412 5.027 1.00 0.00 H new ATOM 0 HD2 LYS A 55 9.070 -1.065 5.667 1.00 0.00 H new ATOM 0 HD3 LYS A 55 7.374 -0.803 6.019 1.00 0.00 H new ATOM 0 HE2 LYS A 55 9.118 -2.853 7.463 1.00 0.00 H new ATOM 0 HE3 LYS A 55 8.804 -1.236 8.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 7.279 -2.727 9.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 6.397 -1.775 7.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 6.800 -3.375 7.580 1.00 0.00 H new ATOM 785 N PHE A 56 8.706 -3.228 1.078 1.00 0.00 N ATOM 786 CA PHE A 56 8.636 -3.763 -0.265 1.00 0.00 C ATOM 787 C PHE A 56 7.189 -3.851 -0.768 1.00 0.00 C ATOM 788 O PHE A 56 6.239 -3.517 -0.057 1.00 0.00 O ATOM 789 CB PHE A 56 9.383 -5.117 -0.342 1.00 0.00 C ATOM 790 CG PHE A 56 8.853 -6.146 0.613 1.00 0.00 C ATOM 791 CD1 PHE A 56 9.327 -6.222 1.935 1.00 0.00 C ATOM 792 CD2 PHE A 56 7.917 -7.094 0.168 1.00 0.00 C ATOM 793 CE1 PHE A 56 8.894 -7.241 2.787 1.00 0.00 C ATOM 794 CE2 PHE A 56 7.490 -8.118 1.014 1.00 0.00 C ATOM 795 CZ PHE A 56 7.983 -8.195 2.321 1.00 0.00 C ATOM 0 H PHE A 56 8.806 -3.951 1.790 1.00 0.00 H new ATOM 0 HA PHE A 56 9.142 -3.073 -0.940 1.00 0.00 H new ATOM 0 HB2 PHE A 56 9.313 -5.505 -1.358 1.00 0.00 H new ATOM 0 HB3 PHE A 56 10.441 -4.952 -0.136 1.00 0.00 H new ATOM 0 HD1 PHE A 56 10.032 -5.487 2.294 1.00 0.00 H new ATOM 0 HD2 PHE A 56 7.525 -7.030 -0.836 1.00 0.00 H new ATOM 0 HE1 PHE A 56 9.261 -7.292 3.801 1.00 0.00 H new ATOM 0 HE2 PHE A 56 6.780 -8.850 0.660 1.00 0.00 H new ATOM 0 HZ PHE A 56 7.659 -8.993 2.972 1.00 0.00 H new ATOM 805 N CYS A 57 6.962 -4.272 -2.027 1.00 0.00 N ATOM 806 CA CYS A 57 5.622 -4.383 -2.568 1.00 0.00 C ATOM 807 C CYS A 57 5.033 -5.739 -2.241 1.00 0.00 C ATOM 808 O CYS A 57 5.458 -6.778 -2.739 1.00 0.00 O ATOM 809 CB CYS A 57 5.590 -4.104 -4.096 1.00 0.00 C ATOM 810 SG CYS A 57 3.918 -4.001 -4.823 1.00 0.00 S ATOM 0 H CYS A 57 7.701 -4.538 -2.678 1.00 0.00 H new ATOM 0 HA CYS A 57 5.006 -3.618 -2.096 1.00 0.00 H new ATOM 0 HB2 CYS A 57 6.114 -3.168 -4.291 1.00 0.00 H new ATOM 0 HB3 CYS A 57 6.144 -4.892 -4.606 1.00 0.00 H new ATOM 815 N TYR A 58 4.025 -5.748 -1.360 1.00 0.00 N ATOM 816 CA TYR A 58 3.373 -6.955 -0.884 1.00 0.00 C ATOM 817 C TYR A 58 2.402 -7.527 -1.891 1.00 0.00 C ATOM 818 O TYR A 58 2.024 -6.892 -2.872 1.00 0.00 O ATOM 819 CB TYR A 58 2.600 -6.692 0.432 1.00 0.00 C ATOM 820 CG TYR A 58 3.562 -6.618 1.587 1.00 0.00 C ATOM 821 CD1 TYR A 58 4.005 -7.801 2.207 1.00 0.00 C ATOM 822 CD2 TYR A 58 4.025 -5.386 2.084 1.00 0.00 C ATOM 823 CE1 TYR A 58 4.873 -7.754 3.303 1.00 0.00 C ATOM 824 CE2 TYR A 58 4.917 -5.344 3.160 1.00 0.00 C ATOM 825 CZ TYR A 58 5.342 -6.525 3.772 1.00 0.00 C ATOM 826 OH TYR A 58 6.247 -6.460 4.848 1.00 0.00 O ATOM 0 H TYR A 58 3.639 -4.895 -0.955 1.00 0.00 H new ATOM 0 HA TYR A 58 4.174 -7.675 -0.717 1.00 0.00 H new ATOM 0 HB2 TYR A 58 2.040 -5.760 0.354 1.00 0.00 H new ATOM 0 HB3 TYR A 58 1.874 -7.487 0.603 1.00 0.00 H new ATOM 0 HD1 TYR A 58 3.671 -8.757 1.832 1.00 0.00 H new ATOM 0 HD2 TYR A 58 3.689 -4.465 1.631 1.00 0.00 H new ATOM 0 HE1 TYR A 58 5.181 -8.669 3.787 1.00 0.00 H new ATOM 0 HE2 TYR A 58 5.279 -4.392 3.520 1.00 0.00 H new ATOM 0 HH TYR A 58 7.154 -6.641 4.524 1.00 0.00 H new ATOM 836 N LYS A 59 2.014 -8.790 -1.661 1.00 0.00 N ATOM 837 CA LYS A 59 0.986 -9.528 -2.364 1.00 0.00 C ATOM 838 C LYS A 59 -0.350 -8.815 -2.513 1.00 0.00 C ATOM 839 O LYS A 59 -0.729 -7.945 -1.724 1.00 0.00 O ATOM 840 CB LYS A 59 0.798 -10.925 -1.744 1.00 0.00 C ATOM 841 CG LYS A 59 2.049 -11.804 -1.899 1.00 0.00 C ATOM 842 CD LYS A 59 2.033 -13.040 -0.995 1.00 0.00 C ATOM 843 CE LYS A 59 3.412 -13.704 -0.956 1.00 0.00 C ATOM 844 NZ LYS A 59 3.416 -14.832 -0.009 1.00 0.00 N ATOM 0 H LYS A 59 2.447 -9.350 -0.927 1.00 0.00 H new ATOM 0 HA LYS A 59 1.360 -9.620 -3.384 1.00 0.00 H new ATOM 0 HB2 LYS A 59 0.558 -10.821 -0.686 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -0.051 -11.419 -2.216 1.00 0.00 H new ATOM 0 HG2 LYS A 59 2.135 -12.123 -2.938 1.00 0.00 H new ATOM 0 HG3 LYS A 59 2.934 -11.209 -1.674 1.00 0.00 H new ATOM 0 HD2 LYS A 59 1.733 -12.755 0.013 1.00 0.00 H new ATOM 0 HD3 LYS A 59 1.292 -13.752 -1.358 1.00 0.00 H new ATOM 0 HE2 LYS A 59 3.680 -14.057 -1.952 1.00 0.00 H new ATOM 0 HE3 LYS A 59 4.166 -12.973 -0.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 4.312 -15.353 -0.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 3.316 -14.471 0.961 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 2.623 -15.469 -0.225 1.00 0.00 H new ATOM 858 N ALA A 60 -1.110 -9.192 -3.559 1.00 0.00 N ATOM 859 CA ALA A 60 -2.404 -8.624 -3.834 1.00 0.00 C ATOM 860 C ALA A 60 -3.459 -9.002 -2.820 1.00 0.00 C ATOM 861 O ALA A 60 -3.396 -10.031 -2.157 1.00 0.00 O ATOM 862 CB ALA A 60 -2.866 -8.994 -5.248 1.00 0.00 C ATOM 0 H ALA A 60 -0.824 -9.905 -4.230 1.00 0.00 H new ATOM 0 HA ALA A 60 -2.281 -7.543 -3.760 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -3.846 -8.556 -5.437 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -2.151 -8.612 -5.976 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -2.930 -10.078 -5.338 1.00 0.00 H new ATOM 868 N CYS A 61 -4.444 -8.115 -2.655 1.00 0.00 N ATOM 869 CA CYS A 61 -5.318 -8.112 -1.504 1.00 0.00 C ATOM 870 C CYS A 61 -6.751 -8.377 -1.899 1.00 0.00 C ATOM 871 O CYS A 61 -7.681 -7.642 -1.566 1.00 0.00 O ATOM 872 CB CYS A 61 -5.202 -6.741 -0.826 1.00 0.00 C ATOM 873 SG CYS A 61 -5.434 -6.813 0.971 1.00 0.00 S ATOM 0 H CYS A 61 -4.650 -7.377 -3.328 1.00 0.00 H new ATOM 0 HA CYS A 61 -5.020 -8.907 -0.820 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -4.222 -6.317 -1.043 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -5.943 -6.066 -1.255 1.00 0.00 H new ATOM 878 N HIS A 62 -6.969 -9.457 -2.656 1.00 0.00 N ATOM 879 CA HIS A 62 -8.287 -9.835 -3.120 1.00 0.00 C ATOM 880 C HIS A 62 -8.876 -10.891 -2.208 1.00 0.00 C ATOM 881 O HIS A 62 -8.728 -12.090 -2.433 1.00 0.00 O ATOM 882 CB HIS A 62 -8.257 -10.363 -4.560 1.00 0.00 C ATOM 883 CG HIS A 62 -7.678 -9.388 -5.541 1.00 0.00 C ATOM 884 ND1 HIS A 62 -7.816 -9.592 -6.882 1.00 0.00 N ATOM 885 CD2 HIS A 62 -6.935 -8.262 -5.384 1.00 0.00 C ATOM 886 CE1 HIS A 62 -7.180 -8.627 -7.523 1.00 0.00 C ATOM 887 NE2 HIS A 62 -6.635 -7.804 -6.637 1.00 0.00 N ATOM 0 H HIS A 62 -6.228 -10.088 -2.959 1.00 0.00 H new ATOM 0 HA HIS A 62 -8.908 -8.939 -3.102 1.00 0.00 H new ATOM 0 HB2 HIS A 62 -7.676 -11.284 -4.589 1.00 0.00 H new ATOM 0 HB3 HIS A 62 -9.272 -10.617 -4.867 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -6.638 -7.814 -4.448 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -7.115 -8.525 -8.596 1.00 0.00 H new ATOM 0 HE2 HIS A 62 -6.086 -6.972 -6.853 1.00 0.00 H new ATOM 896 N ASN A 63 -9.521 -10.448 -1.117 1.00 0.00 N ATOM 897 CA ASN A 63 -10.120 -11.261 -0.091 1.00 0.00 C ATOM 898 C ASN A 63 -11.272 -12.128 -0.582 1.00 0.00 C ATOM 899 O ASN A 63 -11.086 -13.257 -1.040 1.00 0.00 O ATOM 900 CB ASN A 63 -10.419 -10.428 1.190 1.00 0.00 C ATOM 901 CG ASN A 63 -11.133 -9.108 0.887 1.00 0.00 C ATOM 902 OD1 ASN A 63 -12.358 -9.121 0.777 1.00 0.00 O ATOM 903 ND2 ASN A 63 -10.404 -7.979 0.724 1.00 0.00 N ATOM 0 H ASN A 63 -9.635 -9.451 -0.933 1.00 0.00 H new ATOM 0 HA ASN A 63 -9.377 -12.001 0.205 1.00 0.00 H new ATOM 0 HB2 ASN A 63 -11.033 -11.021 1.868 1.00 0.00 H new ATOM 0 HB3 ASN A 63 -9.483 -10.219 1.708 1.00 0.00 H new ATOM 0 HD21 ASN A 63 -10.869 -7.099 0.502 1.00 0.00 H new ATOM 0 HD22 ASN A 63 -9.389 -8.008 0.823 1.00 0.00 H new ATOM 910 N SER A 64 -12.499 -11.604 -0.502 1.00 0.00 N ATOM 911 CA SER A 64 -13.696 -12.246 -1.006 1.00 0.00 C ATOM 912 C SER A 64 -14.326 -11.392 -2.089 1.00 0.00 C ATOM 913 O SER A 64 -13.788 -10.368 -2.503 1.00 0.00 O ATOM 914 CB SER A 64 -14.702 -12.583 0.120 1.00 0.00 C ATOM 915 OG SER A 64 -15.642 -13.581 -0.304 1.00 0.00 O ATOM 0 H SER A 64 -12.682 -10.697 -0.072 1.00 0.00 H new ATOM 0 HA SER A 64 -13.406 -13.201 -1.444 1.00 0.00 H new ATOM 0 HB2 SER A 64 -14.163 -12.938 0.998 1.00 0.00 H new ATOM 0 HB3 SER A 64 -15.236 -11.680 0.417 1.00 0.00 H new ATOM 0 HG SER A 64 -16.264 -13.776 0.427 1.00 0.00 H new ATOM 921 N GLU A 65 -15.469 -11.842 -2.636 1.00 0.00 N ATOM 922 CA GLU A 65 -16.257 -11.137 -3.628 1.00 0.00 C ATOM 923 C GLU A 65 -16.695 -9.744 -3.213 1.00 0.00 C ATOM 924 O GLU A 65 -16.511 -8.755 -3.921 1.00 0.00 O ATOM 925 CB GLU A 65 -17.422 -12.003 -4.189 1.00 0.00 C ATOM 926 CG GLU A 65 -18.665 -12.196 -3.282 1.00 0.00 C ATOM 927 CD GLU A 65 -19.611 -13.271 -3.805 1.00 0.00 C ATOM 928 OE1 GLU A 65 -19.908 -14.299 -3.219 1.00 0.00 O ATOM 929 OE2 GLU A 65 -20.107 -12.991 -5.053 1.00 0.00 O ATOM 0 H GLU A 65 -15.874 -12.743 -2.380 1.00 0.00 H new ATOM 0 HA GLU A 65 -15.571 -10.963 -4.457 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -17.754 -11.556 -5.126 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -17.024 -12.989 -4.430 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -18.339 -12.462 -2.277 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -19.203 -11.251 -3.203 1.00 0.00 H new ATOM 937 N ILE A 66 -17.294 -9.651 -2.017 1.00 0.00 N ATOM 938 CA ILE A 66 -17.728 -8.415 -1.411 1.00 0.00 C ATOM 939 C ILE A 66 -16.594 -7.685 -0.710 1.00 0.00 C ATOM 940 O ILE A 66 -15.705 -8.292 -0.120 1.00 0.00 O ATOM 941 CB ILE A 66 -18.927 -8.623 -0.507 1.00 0.00 C ATOM 942 CG1 ILE A 66 -19.650 -7.294 -0.228 1.00 0.00 C ATOM 943 CG2 ILE A 66 -18.524 -9.347 0.789 1.00 0.00 C ATOM 944 CD1 ILE A 66 -21.056 -7.481 0.340 1.00 0.00 C ATOM 0 H ILE A 66 -17.489 -10.468 -1.439 1.00 0.00 H new ATOM 0 HA ILE A 66 -18.053 -7.763 -2.221 1.00 0.00 H new ATOM 0 HB ILE A 66 -19.636 -9.268 -1.027 1.00 0.00 H new ATOM 0 HG12 ILE A 66 -19.057 -6.706 0.473 1.00 0.00 H new ATOM 0 HG13 ILE A 66 -19.712 -6.721 -1.153 1.00 0.00 H new ATOM 0 HG21 ILE A 66 -19.403 -9.483 1.418 1.00 0.00 H new ATOM 0 HG22 ILE A 66 -18.099 -10.320 0.545 1.00 0.00 H new ATOM 0 HG23 ILE A 66 -17.784 -8.751 1.323 1.00 0.00 H new ATOM 0 HD11 ILE A 66 -21.511 -6.506 0.514 1.00 0.00 H new ATOM 0 HD12 ILE A 66 -21.663 -8.043 -0.370 1.00 0.00 H new ATOM 0 HD13 ILE A 66 -20.998 -8.028 1.281 1.00 0.00 H new ATOM 956 N GLU A 67 -16.544 -6.327 -0.737 1.00 0.00 N ATOM 957 CA GLU A 67 -15.442 -5.546 -0.165 1.00 0.00 C ATOM 958 C GLU A 67 -15.895 -4.589 0.956 1.00 0.00 C ATOM 959 O GLU A 67 -15.036 -4.150 1.774 1.00 0.00 O ATOM 960 CB GLU A 67 -14.744 -4.671 -1.243 1.00 0.00 C ATOM 961 CG GLU A 67 -15.606 -3.548 -1.886 1.00 0.00 C ATOM 962 CD GLU A 67 -15.559 -2.170 -1.189 1.00 0.00 C ATOM 963 OE1 GLU A 67 -14.834 -1.250 -1.520 1.00 0.00 O ATOM 964 OE2 GLU A 67 -16.513 -1.994 -0.197 1.00 0.00 O ATOM 965 OXT GLU A 67 -17.087 -4.168 0.916 1.00 0.00 O ATOM 0 H GLU A 67 -17.274 -5.753 -1.159 1.00 0.00 H new ATOM 0 HA GLU A 67 -14.760 -6.292 0.243 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -13.864 -4.211 -0.793 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -14.389 -5.327 -2.038 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -15.286 -3.420 -2.920 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -16.643 -3.884 -1.912 1.00 0.00 H new TER 973 GLU A 67 HETATM 974 CL CL A 68 3.111 -13.798 3.270 1.00 0.00 CL HETATM 975 CL CL A 69 -1.114 -3.197 12.137 1.00 0.00 CL HETATM 976 CL CL A 70 -8.231 -0.176 8.582 1.00 0.00 CL HETATM 977 CL CL A 71 -6.040 -6.665 5.801 1.00 0.00 CL HETATM 978 CL CL A 72 -3.187 8.216 12.247 1.00 0.00 CL HETATM 979 CL CL A 73 9.422 -5.547 -4.120 1.00 0.00 CL HETATM 980 CL CL A 74 -9.696 -2.123 -3.078 1.00 0.00 CL HETATM 981 CL CL A 75 9.978 8.358 -2.555 1.00 0.00 CL HETATM 982 CL CL A 76 8.453 4.046 7.959 1.00 0.00 CL HETATM 983 CL CL A 77 1.151 14.968 4.476 1.00 0.00 CL HETATM 984 CL CL A 78 -0.897 -9.037 16.326 1.00 0.00 CL