USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 350 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 36 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 41 TYR OH : rot 105:sc= 1.51 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= -1.07 K(o=-1.1,f=-2.5) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot -51:sc= 0.361 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 ASN : amide:sc= -0.0453 X(o=-0.045,f=-0.097) USER MOD Single : A 30 THR OG1 : rot 180:sc= -0.346 USER MOD Single : A 31 ASN : amide:sc= -1.83 K(o=-1.8,f=-6) USER MOD Single : A 37 LYS NZ :NH3+ -135:sc= -0.101 (180deg=-1.29) USER MOD Single : A 40 LYS NZ :NH3+ -137:sc= -0.16 (180deg=-2.25!) USER MOD Single : A 43 SER OG : rot -67:sc= -0.31 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0.371 USER MOD Single : A 54 SER OG : rot 180:sc= -0.345 USER MOD ----------------------------------------------------------------- ATOM 52 N CYS A 4 -4.136 12.674 -1.908 1.00 0.00 N ATOM 53 CA CYS A 4 -2.928 11.851 -1.622 1.00 0.00 C ATOM 54 C CYS A 4 -1.811 12.024 -2.656 1.00 0.00 C ATOM 55 O CYS A 4 -2.009 12.575 -3.723 1.00 0.00 O ATOM 56 CB CYS A 4 -3.343 10.391 -1.574 1.00 0.00 C ATOM 57 SG CYS A 4 -4.542 9.880 -0.322 1.00 0.00 S ATOM 0 HA CYS A 4 -2.523 12.189 -0.668 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -3.750 10.129 -2.551 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.442 9.794 -1.434 1.00 0.00 H new ATOM 62 N THR A 5 -0.663 11.528 -2.277 1.00 0.00 N ATOM 63 CA THR A 5 0.552 11.579 -3.113 1.00 0.00 C ATOM 64 C THR A 5 0.563 10.314 -3.972 1.00 0.00 C ATOM 65 O THR A 5 0.482 9.207 -3.475 1.00 0.00 O ATOM 66 CB THR A 5 1.749 11.636 -2.168 1.00 0.00 C ATOM 67 OG1 THR A 5 1.509 12.765 -1.337 1.00 0.00 O ATOM 68 CG2 THR A 5 2.996 12.008 -2.922 1.00 0.00 C ATOM 0 H THR A 5 -0.523 11.070 -1.377 1.00 0.00 H new ATOM 0 HA THR A 5 0.586 12.448 -3.770 1.00 0.00 H new ATOM 0 HB THR A 5 1.867 10.680 -1.657 1.00 0.00 H new ATOM 0 HG1 THR A 5 2.245 12.863 -0.697 1.00 0.00 H new ATOM 0 HG21 THR A 5 3.840 12.044 -2.234 1.00 0.00 H new ATOM 0 HG22 THR A 5 3.190 11.264 -3.695 1.00 0.00 H new ATOM 0 HG23 THR A 5 2.863 12.986 -3.385 1.00 0.00 H new ATOM 76 N LEU A 6 0.663 10.542 -5.251 1.00 0.00 N ATOM 77 CA LEU A 6 0.689 9.428 -6.249 1.00 0.00 C ATOM 78 C LEU A 6 2.021 8.656 -6.218 1.00 0.00 C ATOM 79 O LEU A 6 2.159 7.644 -6.879 1.00 0.00 O ATOM 80 CB LEU A 6 0.457 10.033 -7.650 1.00 0.00 C ATOM 81 CG LEU A 6 -0.849 10.885 -7.678 1.00 0.00 C ATOM 82 CD1 LEU A 6 -0.996 11.533 -9.070 1.00 0.00 C ATOM 83 CD2 LEU A 6 -2.094 10.004 -7.407 1.00 0.00 C ATOM 0 H LEU A 6 0.730 11.474 -5.659 1.00 0.00 H new ATOM 0 HA LEU A 6 -0.096 8.713 -6.001 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.308 10.655 -7.928 1.00 0.00 H new ATOM 0 HB3 LEU A 6 0.391 9.235 -8.389 1.00 0.00 H new ATOM 0 HG LEU A 6 -0.782 11.646 -6.901 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -1.907 12.131 -9.099 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.136 12.173 -9.266 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -1.049 10.754 -9.830 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -2.991 10.623 -7.432 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -2.166 9.230 -8.172 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.003 9.537 -6.426 1.00 0.00 H new ATOM 95 N ASN A 7 2.959 9.158 -5.450 1.00 0.00 N ATOM 96 CA ASN A 7 4.297 8.531 -5.312 1.00 0.00 C ATOM 97 C ASN A 7 4.233 7.086 -4.797 1.00 0.00 C ATOM 98 O ASN A 7 3.172 6.561 -4.519 1.00 0.00 O ATOM 99 CB ASN A 7 5.152 9.389 -4.348 1.00 0.00 C ATOM 100 CG ASN A 7 5.375 10.806 -4.911 1.00 0.00 C ATOM 101 OD1 ASN A 7 4.926 11.160 -5.984 1.00 0.00 O ATOM 102 ND2 ASN A 7 6.072 11.651 -4.202 1.00 0.00 N ATOM 0 H ASN A 7 2.840 10.007 -4.897 1.00 0.00 H new ATOM 0 HA ASN A 7 4.746 8.490 -6.305 1.00 0.00 H new ATOM 0 HB2 ASN A 7 4.657 9.454 -3.379 1.00 0.00 H new ATOM 0 HB3 ASN A 7 6.115 8.905 -4.183 1.00 0.00 H new ATOM 0 HD21 ASN A 7 6.235 12.596 -4.550 1.00 0.00 H new ATOM 0 HD22 ASN A 7 6.454 11.367 -3.300 1.00 0.00 H new ATOM 109 N CYS A 8 5.397 6.501 -4.692 1.00 0.00 N ATOM 110 CA CYS A 8 5.522 5.095 -4.208 1.00 0.00 C ATOM 111 C CYS A 8 5.962 5.104 -2.739 1.00 0.00 C ATOM 112 O CYS A 8 6.906 5.782 -2.380 1.00 0.00 O ATOM 113 CB CYS A 8 6.562 4.360 -5.076 1.00 0.00 C ATOM 114 SG CYS A 8 7.058 5.111 -6.649 1.00 0.00 S ATOM 0 H CYS A 8 6.284 6.948 -4.926 1.00 0.00 H new ATOM 0 HA CYS A 8 4.564 4.581 -4.285 1.00 0.00 H new ATOM 0 HB2 CYS A 8 7.461 4.226 -4.474 1.00 0.00 H new ATOM 0 HB3 CYS A 8 6.171 3.366 -5.292 1.00 0.00 H new ATOM 119 N ASP A 9 5.257 4.349 -1.936 1.00 0.00 N ATOM 120 CA ASP A 9 5.577 4.265 -0.477 1.00 0.00 C ATOM 121 C ASP A 9 6.609 3.135 -0.264 1.00 0.00 C ATOM 122 O ASP A 9 6.415 2.055 -0.788 1.00 0.00 O ATOM 123 CB ASP A 9 4.270 3.978 0.274 1.00 0.00 C ATOM 124 CG ASP A 9 4.509 3.802 1.782 1.00 0.00 C ATOM 125 OD1 ASP A 9 4.975 2.734 2.151 1.00 0.00 O ATOM 126 OD2 ASP A 9 4.209 4.755 2.483 1.00 0.00 O ATOM 0 H ASP A 9 4.464 3.780 -2.232 1.00 0.00 H new ATOM 0 HA ASP A 9 6.006 5.194 -0.102 1.00 0.00 H new ATOM 0 HB2 ASP A 9 3.568 4.796 0.110 1.00 0.00 H new ATOM 0 HB3 ASP A 9 3.809 3.076 -0.129 1.00 0.00 H new ATOM 131 N PRO A 10 7.659 3.393 0.492 1.00 0.00 N ATOM 132 CA PRO A 10 8.844 2.481 0.572 1.00 0.00 C ATOM 133 C PRO A 10 8.451 1.045 0.932 1.00 0.00 C ATOM 134 O PRO A 10 9.073 0.096 0.494 1.00 0.00 O ATOM 135 CB PRO A 10 9.779 3.101 1.617 1.00 0.00 C ATOM 136 CG PRO A 10 9.049 4.307 2.227 1.00 0.00 C ATOM 137 CD PRO A 10 7.816 4.599 1.361 1.00 0.00 C ATOM 0 HA PRO A 10 9.336 2.396 -0.397 1.00 0.00 H new ATOM 0 HB2 PRO A 10 10.029 2.373 2.389 1.00 0.00 H new ATOM 0 HB3 PRO A 10 10.717 3.412 1.157 1.00 0.00 H new ATOM 0 HG2 PRO A 10 8.752 4.094 3.254 1.00 0.00 H new ATOM 0 HG3 PRO A 10 9.707 5.175 2.259 1.00 0.00 H new ATOM 0 HD2 PRO A 10 6.931 4.760 1.976 1.00 0.00 H new ATOM 0 HD3 PRO A 10 7.957 5.500 0.764 1.00 0.00 H new ATOM 145 N ARG A 11 7.419 0.947 1.726 1.00 0.00 N ATOM 146 CA ARG A 11 6.909 -0.384 2.170 1.00 0.00 C ATOM 147 C ARG A 11 5.974 -0.970 1.109 1.00 0.00 C ATOM 148 O ARG A 11 5.902 -2.173 0.962 1.00 0.00 O ATOM 149 CB ARG A 11 6.137 -0.237 3.505 1.00 0.00 C ATOM 150 CG ARG A 11 7.089 0.024 4.709 1.00 0.00 C ATOM 151 CD ARG A 11 7.892 1.338 4.568 1.00 0.00 C ATOM 152 NE ARG A 11 6.945 2.477 4.354 1.00 0.00 N ATOM 153 CZ ARG A 11 6.279 3.019 5.343 1.00 0.00 C ATOM 154 NH1 ARG A 11 6.417 2.577 6.565 1.00 0.00 N ATOM 155 NH2 ARG A 11 5.480 4.010 5.067 1.00 0.00 N ATOM 0 H ARG A 11 6.899 1.745 2.092 1.00 0.00 H new ATOM 0 HA ARG A 11 7.758 -1.052 2.312 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.425 0.584 3.422 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.559 -1.143 3.690 1.00 0.00 H new ATOM 0 HG2 ARG A 11 6.503 0.059 5.628 1.00 0.00 H new ATOM 0 HG3 ARG A 11 7.783 -0.811 4.805 1.00 0.00 H new ATOM 0 HD2 ARG A 11 8.489 1.510 5.463 1.00 0.00 H new ATOM 0 HD3 ARG A 11 8.586 1.265 3.731 1.00 0.00 H new ATOM 0 HE ARG A 11 6.814 2.842 3.410 1.00 0.00 H new ATOM 0 HH11 ARG A 11 7.050 1.801 6.758 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.892 3.009 7.326 1.00 0.00 H new ATOM 0 HH21 ARG A 11 5.389 4.339 4.106 1.00 0.00 H new ATOM 0 HH22 ARG A 11 4.945 4.457 5.812 1.00 0.00 H new ATOM 169 N ILE A 12 5.292 -0.109 0.395 1.00 0.00 N ATOM 170 CA ILE A 12 4.350 -0.590 -0.663 1.00 0.00 C ATOM 171 C ILE A 12 5.118 -1.075 -1.892 1.00 0.00 C ATOM 172 O ILE A 12 6.088 -0.475 -2.314 1.00 0.00 O ATOM 173 CB ILE A 12 3.391 0.572 -1.058 1.00 0.00 C ATOM 174 CG1 ILE A 12 2.541 1.028 0.168 1.00 0.00 C ATOM 175 CG2 ILE A 12 2.468 0.159 -2.236 1.00 0.00 C ATOM 176 CD1 ILE A 12 1.539 -0.037 0.618 1.00 0.00 C ATOM 0 H ILE A 12 5.346 0.904 0.499 1.00 0.00 H new ATOM 0 HA ILE A 12 3.773 -1.428 -0.271 1.00 0.00 H new ATOM 0 HB ILE A 12 4.003 1.413 -1.386 1.00 0.00 H new ATOM 0 HG12 ILE A 12 3.206 1.269 0.997 1.00 0.00 H new ATOM 0 HG13 ILE A 12 2.004 1.942 -0.086 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.809 0.989 -2.490 1.00 0.00 H new ATOM 0 HG22 ILE A 12 3.077 -0.100 -3.102 1.00 0.00 H new ATOM 0 HG23 ILE A 12 1.869 -0.703 -1.944 1.00 0.00 H new ATOM 0 HD11 ILE A 12 0.975 0.333 1.474 1.00 0.00 H new ATOM 0 HD12 ILE A 12 0.854 -0.260 -0.200 1.00 0.00 H new ATOM 0 HD13 ILE A 12 2.074 -0.944 0.901 1.00 0.00 H new ATOM 188 N ALA A 13 4.621 -2.166 -2.409 1.00 0.00 N ATOM 189 CA ALA A 13 5.206 -2.821 -3.615 1.00 0.00 C ATOM 190 C ALA A 13 4.148 -2.807 -4.710 1.00 0.00 C ATOM 191 O ALA A 13 4.331 -2.243 -5.771 1.00 0.00 O ATOM 192 CB ALA A 13 5.571 -4.258 -3.276 1.00 0.00 C ATOM 0 H ALA A 13 3.805 -2.647 -2.031 1.00 0.00 H new ATOM 0 HA ALA A 13 6.102 -2.296 -3.945 1.00 0.00 H new ATOM 0 HB1 ALA A 13 5.999 -4.742 -4.154 1.00 0.00 H new ATOM 0 HB2 ALA A 13 6.300 -4.267 -2.465 1.00 0.00 H new ATOM 0 HB3 ALA A 13 4.676 -4.797 -2.965 1.00 0.00 H new ATOM 198 N TYR A 14 3.059 -3.449 -4.377 1.00 0.00 N ATOM 199 CA TYR A 14 1.902 -3.559 -5.309 1.00 0.00 C ATOM 200 C TYR A 14 0.647 -3.896 -4.516 1.00 0.00 C ATOM 201 O TYR A 14 0.694 -3.941 -3.303 1.00 0.00 O ATOM 202 CB TYR A 14 2.222 -4.663 -6.354 1.00 0.00 C ATOM 203 CG TYR A 14 2.742 -5.925 -5.650 1.00 0.00 C ATOM 204 CD1 TYR A 14 1.877 -6.858 -5.119 1.00 0.00 C ATOM 205 CD2 TYR A 14 4.102 -6.128 -5.534 1.00 0.00 C ATOM 206 CE1 TYR A 14 2.369 -7.977 -4.479 1.00 0.00 C ATOM 207 CE2 TYR A 14 4.591 -7.244 -4.895 1.00 0.00 C ATOM 208 CZ TYR A 14 3.729 -8.177 -4.362 1.00 0.00 C ATOM 209 OH TYR A 14 4.224 -9.293 -3.718 1.00 0.00 O ATOM 0 H TYR A 14 2.922 -3.911 -3.478 1.00 0.00 H new ATOM 0 HA TYR A 14 1.728 -2.617 -5.829 1.00 0.00 H new ATOM 0 HB2 TYR A 14 1.327 -4.901 -6.928 1.00 0.00 H new ATOM 0 HB3 TYR A 14 2.967 -4.299 -7.062 1.00 0.00 H new ATOM 0 HD1 TYR A 14 0.810 -6.712 -5.204 1.00 0.00 H new ATOM 0 HD2 TYR A 14 4.788 -5.405 -5.948 1.00 0.00 H new ATOM 0 HE1 TYR A 14 1.684 -8.702 -4.066 1.00 0.00 H new ATOM 0 HE2 TYR A 14 5.658 -7.390 -4.811 1.00 0.00 H new ATOM 0 HH TYR A 14 5.204 -9.270 -3.731 1.00 0.00 H new ATOM 219 N GLY A 15 -0.437 -4.122 -5.214 1.00 0.00 N ATOM 220 CA GLY A 15 -1.703 -4.457 -4.504 1.00 0.00 C ATOM 221 C GLY A 15 -2.795 -4.987 -5.424 1.00 0.00 C ATOM 222 O GLY A 15 -2.810 -4.717 -6.609 1.00 0.00 O ATOM 0 H GLY A 15 -0.498 -4.089 -6.232 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -1.493 -5.202 -3.736 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -2.070 -3.567 -3.993 1.00 0.00 H new ATOM 226 N VAL A 16 -3.680 -5.733 -4.811 1.00 0.00 N ATOM 227 CA VAL A 16 -4.832 -6.344 -5.545 1.00 0.00 C ATOM 228 C VAL A 16 -6.135 -5.627 -5.191 1.00 0.00 C ATOM 229 O VAL A 16 -6.578 -5.673 -4.059 1.00 0.00 O ATOM 230 CB VAL A 16 -4.960 -7.851 -5.179 1.00 0.00 C ATOM 231 CG1 VAL A 16 -5.936 -8.522 -6.168 1.00 0.00 C ATOM 232 CG2 VAL A 16 -3.600 -8.546 -5.358 1.00 0.00 C ATOM 0 H VAL A 16 -3.652 -5.948 -3.814 1.00 0.00 H new ATOM 0 HA VAL A 16 -4.648 -6.242 -6.615 1.00 0.00 H new ATOM 0 HB VAL A 16 -5.307 -7.936 -4.149 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -6.034 -9.579 -5.922 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -6.912 -8.041 -6.099 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -5.553 -8.420 -7.183 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -3.694 -9.601 -5.101 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -3.277 -8.453 -6.395 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -2.863 -8.078 -4.705 1.00 0.00 H new ATOM 242 N CYS A 17 -6.696 -4.990 -6.187 1.00 0.00 N ATOM 243 CA CYS A 17 -7.976 -4.240 -6.013 1.00 0.00 C ATOM 244 C CYS A 17 -9.101 -4.977 -6.766 1.00 0.00 C ATOM 245 O CYS A 17 -8.869 -5.470 -7.854 1.00 0.00 O ATOM 246 CB CYS A 17 -7.826 -2.830 -6.584 1.00 0.00 C ATOM 247 SG CYS A 17 -6.611 -1.706 -5.851 1.00 0.00 S ATOM 0 H CYS A 17 -6.313 -4.958 -7.132 1.00 0.00 H new ATOM 0 HA CYS A 17 -8.220 -4.177 -4.953 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -7.585 -2.928 -7.643 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.800 -2.346 -6.522 1.00 0.00 H new ATOM 252 N PRO A 18 -10.283 -5.041 -6.187 1.00 0.00 N ATOM 253 CA PRO A 18 -11.481 -5.596 -6.877 1.00 0.00 C ATOM 254 C PRO A 18 -11.875 -4.661 -8.024 1.00 0.00 C ATOM 255 O PRO A 18 -11.581 -3.481 -7.986 1.00 0.00 O ATOM 256 CB PRO A 18 -12.568 -5.702 -5.810 1.00 0.00 C ATOM 257 CG PRO A 18 -12.081 -4.902 -4.591 1.00 0.00 C ATOM 258 CD PRO A 18 -10.592 -4.584 -4.799 1.00 0.00 C ATOM 0 HA PRO A 18 -11.304 -6.576 -7.320 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -13.512 -5.303 -6.181 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -12.745 -6.744 -5.542 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -12.656 -3.982 -4.484 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -12.224 -5.476 -3.676 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -10.397 -3.518 -4.683 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -9.973 -5.102 -4.067 1.00 0.00 H new ATOM 266 N ARG A 19 -12.532 -5.226 -9.009 1.00 0.00 N ATOM 267 CA ARG A 19 -12.989 -4.441 -10.203 1.00 0.00 C ATOM 268 C ARG A 19 -11.801 -3.775 -10.915 1.00 0.00 C ATOM 269 O ARG A 19 -11.941 -2.757 -11.565 1.00 0.00 O ATOM 270 CB ARG A 19 -14.002 -3.356 -9.741 1.00 0.00 C ATOM 271 CG ARG A 19 -15.060 -3.947 -8.765 1.00 0.00 C ATOM 272 CD ARG A 19 -15.382 -2.906 -7.684 1.00 0.00 C ATOM 273 NE ARG A 19 -14.144 -2.696 -6.866 1.00 0.00 N ATOM 274 CZ ARG A 19 -13.945 -1.612 -6.159 1.00 0.00 C ATOM 275 NH1 ARG A 19 -14.834 -0.654 -6.135 1.00 0.00 N ATOM 276 NH2 ARG A 19 -12.833 -1.522 -5.484 1.00 0.00 N ATOM 0 H ARG A 19 -12.776 -6.216 -9.037 1.00 0.00 H new ATOM 0 HA ARG A 19 -13.466 -5.122 -10.908 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -13.468 -2.542 -9.251 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -14.504 -2.931 -10.610 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -15.965 -4.216 -9.309 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -14.680 -4.860 -8.307 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -15.702 -1.969 -8.140 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -16.202 -3.251 -7.054 1.00 0.00 H new ATOM 0 HE ARG A 19 -13.430 -3.424 -6.860 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -15.697 -0.745 -6.672 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -14.665 0.185 -5.580 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -12.153 -2.281 -5.518 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -12.643 -0.692 -4.922 1.00 0.00 H new ATOM 290 N SER A 20 -10.663 -4.396 -10.756 1.00 0.00 N ATOM 291 CA SER A 20 -9.407 -3.879 -11.383 1.00 0.00 C ATOM 292 C SER A 20 -8.469 -5.035 -11.782 1.00 0.00 C ATOM 293 O SER A 20 -7.317 -5.077 -11.398 1.00 0.00 O ATOM 294 CB SER A 20 -8.739 -2.932 -10.359 1.00 0.00 C ATOM 295 OG SER A 20 -7.610 -2.394 -11.034 1.00 0.00 O ATOM 0 H SER A 20 -10.547 -5.251 -10.212 1.00 0.00 H new ATOM 0 HA SER A 20 -9.632 -3.339 -12.303 1.00 0.00 H new ATOM 0 HB2 SER A 20 -9.424 -2.144 -10.046 1.00 0.00 H new ATOM 0 HB3 SER A 20 -8.441 -3.471 -9.460 1.00 0.00 H new ATOM 0 HG SER A 20 -7.079 -3.124 -11.416 1.00 0.00 H new ATOM 301 N GLU A 21 -9.042 -5.926 -12.553 1.00 0.00 N ATOM 302 CA GLU A 21 -8.382 -7.159 -13.109 1.00 0.00 C ATOM 303 C GLU A 21 -7.309 -7.914 -12.282 1.00 0.00 C ATOM 304 O GLU A 21 -6.616 -8.739 -12.844 1.00 0.00 O ATOM 305 CB GLU A 21 -7.791 -6.766 -14.513 1.00 0.00 C ATOM 306 CG GLU A 21 -6.697 -5.656 -14.466 1.00 0.00 C ATOM 307 CD GLU A 21 -5.398 -6.151 -13.793 1.00 0.00 C ATOM 308 OE1 GLU A 21 -4.814 -7.068 -14.348 1.00 0.00 O ATOM 309 OE2 GLU A 21 -5.055 -5.590 -12.766 1.00 0.00 O ATOM 0 H GLU A 21 -10.017 -5.841 -12.842 1.00 0.00 H new ATOM 0 HA GLU A 21 -9.182 -7.899 -13.122 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -7.367 -7.657 -14.977 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -8.605 -6.429 -15.155 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -6.475 -5.322 -15.480 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -7.080 -4.792 -13.923 1.00 0.00 H new ATOM 316 N GLU A 22 -7.202 -7.633 -11.003 1.00 0.00 N ATOM 317 CA GLU A 22 -6.197 -8.297 -10.095 1.00 0.00 C ATOM 318 C GLU A 22 -4.735 -8.038 -10.527 1.00 0.00 C ATOM 319 O GLU A 22 -4.398 -8.151 -11.690 1.00 0.00 O ATOM 320 CB GLU A 22 -6.482 -9.836 -10.064 1.00 0.00 C ATOM 321 CG GLU A 22 -5.407 -10.581 -9.236 1.00 0.00 C ATOM 322 CD GLU A 22 -5.756 -12.077 -9.166 1.00 0.00 C ATOM 323 OE1 GLU A 22 -5.388 -12.766 -10.104 1.00 0.00 O ATOM 324 OE2 GLU A 22 -6.371 -12.449 -8.179 1.00 0.00 O ATOM 0 H GLU A 22 -7.790 -6.946 -10.531 1.00 0.00 H new ATOM 0 HA GLU A 22 -6.309 -7.864 -9.101 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -7.468 -10.019 -9.636 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -6.499 -10.227 -11.081 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -4.426 -10.447 -9.691 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -5.353 -10.162 -8.231 1.00 0.00 H new ATOM 331 N LYS A 23 -3.898 -7.698 -9.575 1.00 0.00 N ATOM 332 CA LYS A 23 -2.465 -7.427 -9.893 1.00 0.00 C ATOM 333 C LYS A 23 -1.545 -7.671 -8.687 1.00 0.00 C ATOM 334 O LYS A 23 -1.689 -7.059 -7.646 1.00 0.00 O ATOM 335 CB LYS A 23 -2.339 -5.959 -10.376 1.00 0.00 C ATOM 336 CG LYS A 23 -0.847 -5.587 -10.621 1.00 0.00 C ATOM 337 CD LYS A 23 -0.721 -4.131 -11.124 1.00 0.00 C ATOM 338 CE LYS A 23 -1.339 -3.971 -12.526 1.00 0.00 C ATOM 339 NZ LYS A 23 -1.138 -2.573 -13.001 1.00 0.00 N ATOM 0 H LYS A 23 -4.149 -7.597 -8.591 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.146 -8.117 -10.674 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.909 -5.823 -11.295 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -2.769 -5.288 -9.632 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -0.281 -5.708 -9.697 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -0.413 -6.268 -11.353 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -1.218 -3.458 -10.426 1.00 0.00 H new ATOM 0 HD3 LYS A 23 0.330 -3.843 -11.152 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -0.877 -4.672 -13.221 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -2.403 -4.207 -12.495 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -1.555 -2.465 -13.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.598 -1.913 -12.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -0.120 -2.364 -13.045 1.00 0.00 H new ATOM 353 N LYS A 24 -0.621 -8.577 -8.891 1.00 0.00 N ATOM 354 CA LYS A 24 0.373 -8.949 -7.836 1.00 0.00 C ATOM 355 C LYS A 24 1.563 -9.570 -8.589 1.00 0.00 C ATOM 356 O LYS A 24 2.002 -10.674 -8.324 1.00 0.00 O ATOM 357 CB LYS A 24 -0.252 -9.990 -6.831 1.00 0.00 C ATOM 358 CG LYS A 24 -1.522 -10.673 -7.400 1.00 0.00 C ATOM 359 CD LYS A 24 -2.028 -11.730 -6.398 1.00 0.00 C ATOM 360 CE LYS A 24 -3.346 -12.318 -6.920 1.00 0.00 C ATOM 361 NZ LYS A 24 -3.844 -13.368 -5.990 1.00 0.00 N ATOM 0 H LYS A 24 -0.512 -9.087 -9.767 1.00 0.00 H new ATOM 0 HA LYS A 24 0.678 -8.085 -7.246 1.00 0.00 H new ATOM 0 HB2 LYS A 24 0.491 -10.751 -6.593 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -0.502 -9.485 -5.898 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -2.297 -9.929 -7.583 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.298 -11.142 -8.358 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -1.286 -12.519 -6.275 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -2.179 -11.278 -5.417 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -4.090 -11.528 -7.021 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -3.195 -12.743 -7.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -4.737 -13.759 -6.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -3.138 -14.128 -5.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -4.006 -12.952 -5.051 1.00 0.00 H new ATOM 375 N ASN A 25 2.044 -8.795 -9.526 1.00 0.00 N ATOM 376 CA ASN A 25 3.202 -9.202 -10.384 1.00 0.00 C ATOM 377 C ASN A 25 3.743 -7.966 -11.129 1.00 0.00 C ATOM 378 O ASN A 25 4.330 -8.068 -12.190 1.00 0.00 O ATOM 379 CB ASN A 25 2.712 -10.285 -11.388 1.00 0.00 C ATOM 380 CG ASN A 25 3.202 -11.666 -10.936 1.00 0.00 C ATOM 381 OD1 ASN A 25 2.434 -12.503 -10.503 1.00 0.00 O ATOM 382 ND2 ASN A 25 4.474 -11.941 -11.019 1.00 0.00 N ATOM 0 H ASN A 25 1.672 -7.869 -9.739 1.00 0.00 H new ATOM 0 HA ASN A 25 4.008 -9.615 -9.777 1.00 0.00 H new ATOM 0 HB2 ASN A 25 1.624 -10.275 -11.446 1.00 0.00 H new ATOM 0 HB3 ASN A 25 3.087 -10.064 -12.388 1.00 0.00 H new ATOM 0 HD21 ASN A 25 4.819 -12.854 -10.722 1.00 0.00 H new ATOM 0 HD22 ASN A 25 5.124 -11.243 -11.381 1.00 0.00 H new ATOM 389 N ASP A 26 3.523 -6.823 -10.531 1.00 0.00 N ATOM 390 CA ASP A 26 3.980 -5.531 -11.118 1.00 0.00 C ATOM 391 C ASP A 26 4.121 -4.553 -9.952 1.00 0.00 C ATOM 392 O ASP A 26 3.138 -4.193 -9.336 1.00 0.00 O ATOM 393 CB ASP A 26 2.920 -5.034 -12.136 1.00 0.00 C ATOM 394 CG ASP A 26 3.603 -4.790 -13.489 1.00 0.00 C ATOM 395 OD1 ASP A 26 3.705 -5.759 -14.225 1.00 0.00 O ATOM 396 OD2 ASP A 26 3.985 -3.652 -13.708 1.00 0.00 O ATOM 0 H ASP A 26 3.034 -6.731 -9.640 1.00 0.00 H new ATOM 0 HA ASP A 26 4.928 -5.630 -11.647 1.00 0.00 H new ATOM 0 HB2 ASP A 26 2.125 -5.772 -12.243 1.00 0.00 H new ATOM 0 HB3 ASP A 26 2.455 -4.115 -11.778 1.00 0.00 H new ATOM 401 N ARG A 27 5.342 -4.162 -9.689 1.00 0.00 N ATOM 402 CA ARG A 27 5.634 -3.211 -8.577 1.00 0.00 C ATOM 403 C ARG A 27 5.202 -1.798 -9.025 1.00 0.00 C ATOM 404 O ARG A 27 6.000 -1.004 -9.489 1.00 0.00 O ATOM 405 CB ARG A 27 7.169 -3.285 -8.269 1.00 0.00 C ATOM 406 CG ARG A 27 7.637 -2.120 -7.342 1.00 0.00 C ATOM 407 CD ARG A 27 9.128 -2.271 -6.986 1.00 0.00 C ATOM 408 NE ARG A 27 9.358 -3.530 -6.213 1.00 0.00 N ATOM 409 CZ ARG A 27 10.573 -3.898 -5.882 1.00 0.00 C ATOM 410 NH1 ARG A 27 11.604 -3.170 -6.224 1.00 0.00 N ATOM 411 NH2 ARG A 27 10.729 -5.001 -5.206 1.00 0.00 N ATOM 0 H ARG A 27 6.164 -4.469 -10.209 1.00 0.00 H new ATOM 0 HA ARG A 27 5.088 -3.461 -7.667 1.00 0.00 H new ATOM 0 HB2 ARG A 27 7.398 -4.240 -7.795 1.00 0.00 H new ATOM 0 HB3 ARG A 27 7.728 -3.251 -9.204 1.00 0.00 H new ATOM 0 HG2 ARG A 27 7.472 -1.164 -7.840 1.00 0.00 H new ATOM 0 HG3 ARG A 27 7.040 -2.112 -6.430 1.00 0.00 H new ATOM 0 HD2 ARG A 27 9.726 -2.283 -7.897 1.00 0.00 H new ATOM 0 HD3 ARG A 27 9.457 -1.413 -6.400 1.00 0.00 H new ATOM 0 HE ARG A 27 8.563 -4.108 -5.941 1.00 0.00 H new ATOM 0 HH11 ARG A 27 11.467 -2.308 -6.752 1.00 0.00 H new ATOM 0 HH12 ARG A 27 12.545 -3.464 -5.962 1.00 0.00 H new ATOM 0 HH21 ARG A 27 9.916 -5.559 -4.945 1.00 0.00 H new ATOM 0 HH22 ARG A 27 11.664 -5.307 -4.938 1.00 0.00 H new ATOM 425 N ILE A 28 3.929 -1.531 -8.884 1.00 0.00 N ATOM 426 CA ILE A 28 3.375 -0.208 -9.266 1.00 0.00 C ATOM 427 C ILE A 28 3.874 0.829 -8.237 1.00 0.00 C ATOM 428 O ILE A 28 4.501 0.479 -7.254 1.00 0.00 O ATOM 429 CB ILE A 28 1.808 -0.221 -9.252 1.00 0.00 C ATOM 430 CG1 ILE A 28 1.174 -1.615 -9.567 1.00 0.00 C ATOM 431 CG2 ILE A 28 1.315 0.720 -10.351 1.00 0.00 C ATOM 432 CD1 ILE A 28 0.959 -2.424 -8.282 1.00 0.00 C ATOM 0 H ILE A 28 3.243 -2.189 -8.514 1.00 0.00 H new ATOM 0 HA ILE A 28 3.703 0.039 -10.276 1.00 0.00 H new ATOM 0 HB ILE A 28 1.513 0.069 -8.244 1.00 0.00 H new ATOM 0 HG12 ILE A 28 0.221 -1.478 -10.078 1.00 0.00 H new ATOM 0 HG13 ILE A 28 1.823 -2.169 -10.245 1.00 0.00 H new ATOM 0 HG21 ILE A 28 0.225 0.728 -10.361 1.00 0.00 H new ATOM 0 HG22 ILE A 28 1.684 1.728 -10.159 1.00 0.00 H new ATOM 0 HG23 ILE A 28 1.684 0.376 -11.317 1.00 0.00 H new ATOM 0 HD11 ILE A 28 0.517 -3.389 -8.529 1.00 0.00 H new ATOM 0 HD12 ILE A 28 1.917 -2.580 -7.786 1.00 0.00 H new ATOM 0 HD13 ILE A 28 0.290 -1.879 -7.616 1.00 0.00 H new ATOM 444 N CYS A 29 3.573 2.073 -8.500 1.00 0.00 N ATOM 445 CA CYS A 29 3.991 3.187 -7.594 1.00 0.00 C ATOM 446 C CYS A 29 2.750 3.826 -6.963 1.00 0.00 C ATOM 447 O CYS A 29 2.025 4.561 -7.608 1.00 0.00 O ATOM 448 CB CYS A 29 4.769 4.221 -8.416 1.00 0.00 C ATOM 449 SG CYS A 29 5.327 5.686 -7.517 1.00 0.00 S ATOM 0 H CYS A 29 3.045 2.371 -9.320 1.00 0.00 H new ATOM 0 HA CYS A 29 4.628 2.808 -6.795 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.641 3.731 -8.850 1.00 0.00 H new ATOM 0 HB3 CYS A 29 4.140 4.545 -9.245 1.00 0.00 H new ATOM 454 N THR A 30 2.549 3.515 -5.708 1.00 0.00 N ATOM 455 CA THR A 30 1.378 4.058 -4.954 1.00 0.00 C ATOM 456 C THR A 30 1.652 4.043 -3.437 1.00 0.00 C ATOM 457 O THR A 30 2.621 3.469 -2.975 1.00 0.00 O ATOM 458 CB THR A 30 0.138 3.188 -5.344 1.00 0.00 C ATOM 459 OG1 THR A 30 -0.945 3.654 -4.549 1.00 0.00 O ATOM 460 CG2 THR A 30 0.308 1.705 -4.969 1.00 0.00 C ATOM 0 H THR A 30 3.155 2.899 -5.166 1.00 0.00 H new ATOM 0 HA THR A 30 1.189 5.100 -5.212 1.00 0.00 H new ATOM 0 HB THR A 30 -0.007 3.270 -6.421 1.00 0.00 H new ATOM 0 HG1 THR A 30 -1.751 3.138 -4.759 1.00 0.00 H new ATOM 0 HG21 THR A 30 -0.583 1.151 -5.264 1.00 0.00 H new ATOM 0 HG22 THR A 30 1.177 1.296 -5.485 1.00 0.00 H new ATOM 0 HG23 THR A 30 0.451 1.616 -3.892 1.00 0.00 H new ATOM 468 N ASN A 31 0.767 4.691 -2.724 1.00 0.00 N ATOM 469 CA ASN A 31 0.854 4.798 -1.232 1.00 0.00 C ATOM 470 C ASN A 31 -0.450 4.288 -0.598 1.00 0.00 C ATOM 471 O ASN A 31 -1.435 4.093 -1.287 1.00 0.00 O ATOM 472 CB ASN A 31 1.076 6.277 -0.848 1.00 0.00 C ATOM 473 CG ASN A 31 2.324 6.854 -1.529 1.00 0.00 C ATOM 474 OD1 ASN A 31 3.270 6.161 -1.844 1.00 0.00 O ATOM 475 ND2 ASN A 31 2.364 8.131 -1.775 1.00 0.00 N ATOM 0 H ASN A 31 -0.040 5.167 -3.127 1.00 0.00 H new ATOM 0 HA ASN A 31 1.685 4.194 -0.868 1.00 0.00 H new ATOM 0 HB2 ASN A 31 0.202 6.863 -1.132 1.00 0.00 H new ATOM 0 HB3 ASN A 31 1.179 6.362 0.234 1.00 0.00 H new ATOM 0 HD21 ASN A 31 3.183 8.538 -2.227 1.00 0.00 H new ATOM 0 HD22 ASN A 31 1.576 8.725 -1.516 1.00 0.00 H new ATOM 482 N CYS A 32 -0.416 4.090 0.700 1.00 0.00 N ATOM 483 CA CYS A 32 -1.631 3.597 1.434 1.00 0.00 C ATOM 484 C CYS A 32 -2.757 4.625 1.259 1.00 0.00 C ATOM 485 O CYS A 32 -3.909 4.275 1.091 1.00 0.00 O ATOM 486 CB CYS A 32 -1.328 3.449 2.933 1.00 0.00 C ATOM 487 SG CYS A 32 -2.660 2.779 3.961 1.00 0.00 S ATOM 0 H CYS A 32 0.404 4.249 1.286 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.924 2.627 1.033 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.455 2.806 3.043 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.054 4.429 3.325 1.00 0.00 H new ATOM 492 N CYS A 33 -2.355 5.872 1.308 1.00 0.00 N ATOM 493 CA CYS A 33 -3.310 7.008 1.156 1.00 0.00 C ATOM 494 C CYS A 33 -3.910 6.941 -0.255 1.00 0.00 C ATOM 495 O CYS A 33 -5.112 6.986 -0.425 1.00 0.00 O ATOM 496 CB CYS A 33 -2.547 8.321 1.354 1.00 0.00 C ATOM 497 SG CYS A 33 -3.474 9.877 1.392 1.00 0.00 S ATOM 0 H CYS A 33 -1.385 6.153 1.450 1.00 0.00 H new ATOM 0 HA CYS A 33 -4.111 6.952 1.893 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.996 8.243 2.291 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.809 8.397 0.555 1.00 0.00 H new ATOM 502 N ALA A 34 -3.032 6.828 -1.223 1.00 0.00 N ATOM 503 CA ALA A 34 -3.464 6.747 -2.654 1.00 0.00 C ATOM 504 C ALA A 34 -4.325 5.491 -2.890 1.00 0.00 C ATOM 505 O ALA A 34 -4.970 5.365 -3.913 1.00 0.00 O ATOM 506 CB ALA A 34 -2.212 6.702 -3.537 1.00 0.00 C ATOM 0 H ALA A 34 -2.023 6.788 -1.080 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.068 7.619 -2.904 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -2.507 6.643 -4.585 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -1.621 7.604 -3.377 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -1.616 5.827 -3.278 1.00 0.00 H new ATOM 512 N GLY A 35 -4.294 4.606 -1.920 1.00 0.00 N ATOM 513 CA GLY A 35 -5.061 3.332 -1.957 1.00 0.00 C ATOM 514 C GLY A 35 -6.536 3.526 -2.344 1.00 0.00 C ATOM 515 O GLY A 35 -7.081 4.599 -2.163 1.00 0.00 O ATOM 0 H GLY A 35 -3.742 4.728 -1.071 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -4.591 2.653 -2.669 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.008 2.855 -0.978 1.00 0.00 H new ATOM 519 N THR A 36 -7.137 2.479 -2.857 1.00 0.00 N ATOM 520 CA THR A 36 -8.572 2.548 -3.278 1.00 0.00 C ATOM 521 C THR A 36 -9.459 1.593 -2.440 1.00 0.00 C ATOM 522 O THR A 36 -9.014 1.032 -1.459 1.00 0.00 O ATOM 523 CB THR A 36 -8.652 2.180 -4.770 1.00 0.00 C ATOM 524 OG1 THR A 36 -7.477 2.705 -5.377 1.00 0.00 O ATOM 525 CG2 THR A 36 -9.770 2.927 -5.533 1.00 0.00 C ATOM 0 H THR A 36 -6.691 1.573 -3.003 1.00 0.00 H new ATOM 0 HA THR A 36 -8.946 3.558 -3.113 1.00 0.00 H new ATOM 0 HB THR A 36 -8.805 1.102 -4.819 1.00 0.00 H new ATOM 0 HG1 THR A 36 -7.481 2.494 -6.334 1.00 0.00 H new ATOM 0 HG21 THR A 36 -9.767 2.618 -6.578 1.00 0.00 H new ATOM 0 HG22 THR A 36 -10.736 2.689 -5.087 1.00 0.00 H new ATOM 0 HG23 THR A 36 -9.597 4.001 -5.472 1.00 0.00 H new ATOM 533 N LYS A 37 -10.694 1.432 -2.849 1.00 0.00 N ATOM 534 CA LYS A 37 -11.650 0.533 -2.117 1.00 0.00 C ATOM 535 C LYS A 37 -11.356 -0.955 -2.345 1.00 0.00 C ATOM 536 O LYS A 37 -10.985 -1.364 -3.428 1.00 0.00 O ATOM 537 CB LYS A 37 -13.131 0.801 -2.565 1.00 0.00 C ATOM 538 CG LYS A 37 -13.263 1.983 -3.551 1.00 0.00 C ATOM 539 CD LYS A 37 -14.756 2.300 -3.777 1.00 0.00 C ATOM 540 CE LYS A 37 -14.894 3.488 -4.745 1.00 0.00 C ATOM 541 NZ LYS A 37 -14.247 4.702 -4.171 1.00 0.00 N ATOM 0 H LYS A 37 -11.088 1.891 -3.670 1.00 0.00 H new ATOM 0 HA LYS A 37 -11.518 0.764 -1.060 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -13.532 -0.099 -3.031 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -13.740 1.002 -1.684 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -12.750 2.860 -3.155 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -12.785 1.735 -4.499 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -15.266 1.426 -4.183 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -15.235 2.535 -2.827 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -14.435 3.241 -5.702 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -15.948 3.687 -4.939 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -14.873 5.523 -4.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -14.072 4.555 -3.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -13.344 4.876 -4.656 1.00 0.00 H new ATOM 555 N GLY A 38 -11.540 -1.703 -1.286 1.00 0.00 N ATOM 556 CA GLY A 38 -11.313 -3.183 -1.293 1.00 0.00 C ATOM 557 C GLY A 38 -9.894 -3.634 -1.665 1.00 0.00 C ATOM 558 O GLY A 38 -9.630 -4.821 -1.680 1.00 0.00 O ATOM 0 H GLY A 38 -11.849 -1.336 -0.386 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -11.552 -3.574 -0.304 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -12.015 -3.637 -1.993 1.00 0.00 H new ATOM 562 N CYS A 39 -9.019 -2.702 -1.950 1.00 0.00 N ATOM 563 CA CYS A 39 -7.624 -3.067 -2.321 1.00 0.00 C ATOM 564 C CYS A 39 -6.834 -3.647 -1.146 1.00 0.00 C ATOM 565 O CYS A 39 -7.209 -3.497 0.000 1.00 0.00 O ATOM 566 CB CYS A 39 -6.909 -1.832 -2.831 1.00 0.00 C ATOM 567 SG CYS A 39 -7.558 -0.918 -4.250 1.00 0.00 S ATOM 0 H CYS A 39 -9.215 -1.701 -1.941 1.00 0.00 H new ATOM 0 HA CYS A 39 -7.682 -3.837 -3.090 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -6.844 -1.131 -1.999 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.890 -2.129 -3.078 1.00 0.00 H new ATOM 572 N LYS A 40 -5.757 -4.295 -1.508 1.00 0.00 N ATOM 573 CA LYS A 40 -4.834 -4.938 -0.535 1.00 0.00 C ATOM 574 C LYS A 40 -3.427 -4.660 -1.085 1.00 0.00 C ATOM 575 O LYS A 40 -2.966 -5.368 -1.958 1.00 0.00 O ATOM 576 CB LYS A 40 -5.154 -6.459 -0.493 1.00 0.00 C ATOM 577 CG LYS A 40 -5.306 -6.935 0.960 1.00 0.00 C ATOM 578 CD LYS A 40 -6.601 -6.345 1.561 1.00 0.00 C ATOM 579 CE LYS A 40 -6.720 -6.798 3.010 1.00 0.00 C ATOM 580 NZ LYS A 40 -7.985 -6.287 3.609 1.00 0.00 N ATOM 0 H LYS A 40 -5.472 -4.407 -2.481 1.00 0.00 H new ATOM 0 HA LYS A 40 -4.927 -4.561 0.483 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -6.072 -6.659 -1.046 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -4.358 -7.018 -0.984 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -5.339 -8.024 0.996 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -4.444 -6.622 1.549 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -6.581 -5.257 1.506 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -7.468 -6.677 0.989 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -6.699 -7.887 3.061 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -5.866 -6.436 3.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -7.796 -5.933 4.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -8.360 -5.515 3.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -8.683 -7.057 3.655 1.00 0.00 H new ATOM 594 N TYR A 41 -2.788 -3.636 -0.568 1.00 0.00 N ATOM 595 CA TYR A 41 -1.424 -3.267 -1.021 1.00 0.00 C ATOM 596 C TYR A 41 -0.357 -3.854 -0.094 1.00 0.00 C ATOM 597 O TYR A 41 -0.307 -3.541 1.077 1.00 0.00 O ATOM 598 CB TYR A 41 -1.319 -1.749 -1.037 1.00 0.00 C ATOM 599 CG TYR A 41 -2.221 -1.128 -2.114 1.00 0.00 C ATOM 600 CD1 TYR A 41 -1.804 -1.064 -3.430 1.00 0.00 C ATOM 601 CD2 TYR A 41 -3.458 -0.616 -1.781 1.00 0.00 C ATOM 602 CE1 TYR A 41 -2.613 -0.499 -4.396 1.00 0.00 C ATOM 603 CE2 TYR A 41 -4.263 -0.051 -2.747 1.00 0.00 C ATOM 604 CZ TYR A 41 -3.849 0.012 -4.059 1.00 0.00 C ATOM 605 OH TYR A 41 -4.663 0.581 -5.018 1.00 0.00 O ATOM 0 H TYR A 41 -3.169 -3.034 0.162 1.00 0.00 H new ATOM 0 HA TYR A 41 -1.254 -3.672 -2.019 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -1.596 -1.355 -0.059 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -0.284 -1.458 -1.217 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -0.837 -1.459 -3.705 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -3.798 -0.658 -0.757 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -2.276 -0.457 -5.421 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -5.229 0.347 -2.472 1.00 0.00 H new ATOM 0 HH TYR A 41 -5.388 -0.039 -5.242 1.00 0.00 H new ATOM 615 N PHE A 42 0.464 -4.696 -0.660 1.00 0.00 N ATOM 616 CA PHE A 42 1.563 -5.364 0.083 1.00 0.00 C ATOM 617 C PHE A 42 2.924 -4.981 -0.456 1.00 0.00 C ATOM 618 O PHE A 42 3.059 -4.378 -1.504 1.00 0.00 O ATOM 619 CB PHE A 42 1.465 -6.884 -0.039 1.00 0.00 C ATOM 620 CG PHE A 42 0.222 -7.329 -0.789 1.00 0.00 C ATOM 621 CD1 PHE A 42 0.134 -7.188 -2.158 1.00 0.00 C ATOM 622 CD2 PHE A 42 -0.817 -7.879 -0.082 1.00 0.00 C ATOM 623 CE1 PHE A 42 -1.005 -7.604 -2.811 1.00 0.00 C ATOM 624 CE2 PHE A 42 -1.956 -8.295 -0.727 1.00 0.00 C ATOM 625 CZ PHE A 42 -2.050 -8.158 -2.093 1.00 0.00 C ATOM 0 H PHE A 42 0.413 -4.956 -1.645 1.00 0.00 H new ATOM 0 HA PHE A 42 1.457 -5.041 1.119 1.00 0.00 H new ATOM 0 HB2 PHE A 42 2.349 -7.262 -0.552 1.00 0.00 H new ATOM 0 HB3 PHE A 42 1.462 -7.326 0.958 1.00 0.00 H new ATOM 0 HD1 PHE A 42 0.952 -6.755 -2.714 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -0.739 -7.986 0.990 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -1.082 -7.498 -3.883 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -2.772 -8.726 -0.166 1.00 0.00 H new ATOM 0 HZ PHE A 42 -2.942 -8.484 -2.606 1.00 0.00 H new ATOM 635 N SER A 43 3.879 -5.378 0.343 1.00 0.00 N ATOM 636 CA SER A 43 5.307 -5.162 0.064 1.00 0.00 C ATOM 637 C SER A 43 5.707 -6.246 -0.953 1.00 0.00 C ATOM 638 O SER A 43 4.915 -7.089 -1.334 1.00 0.00 O ATOM 639 CB SER A 43 6.078 -5.364 1.329 1.00 0.00 C ATOM 640 OG SER A 43 5.519 -4.510 2.310 1.00 0.00 O ATOM 0 H SER A 43 3.704 -5.868 1.220 1.00 0.00 H new ATOM 0 HA SER A 43 5.505 -4.160 -0.317 1.00 0.00 H new ATOM 0 HB2 SER A 43 6.022 -6.404 1.650 1.00 0.00 H new ATOM 0 HB3 SER A 43 7.132 -5.134 1.176 1.00 0.00 H new ATOM 0 HG SER A 43 5.693 -3.576 2.069 1.00 0.00 H new ATOM 646 N ASP A 44 6.945 -6.173 -1.352 1.00 0.00 N ATOM 647 CA ASP A 44 7.495 -7.156 -2.340 1.00 0.00 C ATOM 648 C ASP A 44 8.216 -8.292 -1.591 1.00 0.00 C ATOM 649 O ASP A 44 8.870 -9.121 -2.194 1.00 0.00 O ATOM 650 CB ASP A 44 8.476 -6.413 -3.281 1.00 0.00 C ATOM 651 CG ASP A 44 8.227 -6.856 -4.737 1.00 0.00 C ATOM 652 OD1 ASP A 44 8.528 -8.006 -5.012 1.00 0.00 O ATOM 653 OD2 ASP A 44 7.752 -6.023 -5.493 1.00 0.00 O ATOM 0 H ASP A 44 7.611 -5.468 -1.035 1.00 0.00 H new ATOM 0 HA ASP A 44 6.689 -7.593 -2.931 1.00 0.00 H new ATOM 0 HB2 ASP A 44 8.339 -5.336 -3.189 1.00 0.00 H new ATOM 0 HB3 ASP A 44 9.505 -6.629 -2.995 1.00 0.00 H new ATOM 658 N ASP A 45 8.056 -8.282 -0.290 1.00 0.00 N ATOM 659 CA ASP A 45 8.679 -9.302 0.613 1.00 0.00 C ATOM 660 C ASP A 45 8.167 -9.103 2.053 1.00 0.00 C ATOM 661 O ASP A 45 8.056 -10.051 2.805 1.00 0.00 O ATOM 662 CB ASP A 45 10.218 -9.144 0.585 1.00 0.00 C ATOM 663 CG ASP A 45 10.866 -10.207 1.491 1.00 0.00 C ATOM 664 OD1 ASP A 45 11.040 -11.309 0.997 1.00 0.00 O ATOM 665 OD2 ASP A 45 11.150 -9.857 2.626 1.00 0.00 O ATOM 0 H ASP A 45 7.499 -7.583 0.201 1.00 0.00 H new ATOM 0 HA ASP A 45 8.409 -10.301 0.270 1.00 0.00 H new ATOM 0 HB2 ASP A 45 10.585 -9.250 -0.436 1.00 0.00 H new ATOM 0 HB3 ASP A 45 10.497 -8.146 0.923 1.00 0.00 H new ATOM 670 N GLY A 46 7.873 -7.868 2.385 1.00 0.00 N ATOM 671 CA GLY A 46 7.369 -7.499 3.732 1.00 0.00 C ATOM 672 C GLY A 46 5.849 -7.675 3.839 1.00 0.00 C ATOM 673 O GLY A 46 5.234 -7.173 4.760 1.00 0.00 O ATOM 0 H GLY A 46 7.968 -7.077 1.748 1.00 0.00 H new ATOM 0 HA2 GLY A 46 7.860 -8.115 4.485 1.00 0.00 H new ATOM 0 HA3 GLY A 46 7.631 -6.463 3.947 1.00 0.00 H new ATOM 677 N THR A 47 5.319 -8.386 2.874 1.00 0.00 N ATOM 678 CA THR A 47 3.864 -8.710 2.741 1.00 0.00 C ATOM 679 C THR A 47 2.904 -7.526 3.020 1.00 0.00 C ATOM 680 O THR A 47 3.323 -6.387 3.085 1.00 0.00 O ATOM 681 CB THR A 47 3.613 -9.939 3.687 1.00 0.00 C ATOM 682 OG1 THR A 47 2.353 -10.486 3.319 1.00 0.00 O ATOM 683 CG2 THR A 47 3.439 -9.590 5.182 1.00 0.00 C ATOM 0 H THR A 47 5.881 -8.782 2.120 1.00 0.00 H new ATOM 0 HA THR A 47 3.634 -8.947 1.702 1.00 0.00 H new ATOM 0 HB THR A 47 4.483 -10.586 3.576 1.00 0.00 H new ATOM 0 HG1 THR A 47 2.155 -11.261 3.885 1.00 0.00 H new ATOM 0 HG21 THR A 47 3.271 -10.504 5.752 1.00 0.00 H new ATOM 0 HG22 THR A 47 4.339 -9.095 5.547 1.00 0.00 H new ATOM 0 HG23 THR A 47 2.584 -8.925 5.303 1.00 0.00 H new ATOM 691 N PHE A 48 1.641 -7.849 3.165 1.00 0.00 N ATOM 692 CA PHE A 48 0.557 -6.851 3.435 1.00 0.00 C ATOM 693 C PHE A 48 0.934 -5.593 4.243 1.00 0.00 C ATOM 694 O PHE A 48 1.296 -5.670 5.401 1.00 0.00 O ATOM 695 CB PHE A 48 -0.600 -7.607 4.146 1.00 0.00 C ATOM 696 CG PHE A 48 -1.638 -6.589 4.653 1.00 0.00 C ATOM 697 CD1 PHE A 48 -2.599 -6.050 3.818 1.00 0.00 C ATOM 698 CD2 PHE A 48 -1.591 -6.192 5.975 1.00 0.00 C ATOM 699 CE1 PHE A 48 -3.497 -5.123 4.310 1.00 0.00 C ATOM 700 CE2 PHE A 48 -2.483 -5.269 6.464 1.00 0.00 C ATOM 701 CZ PHE A 48 -3.435 -4.733 5.632 1.00 0.00 C ATOM 0 H PHE A 48 1.303 -8.810 3.104 1.00 0.00 H new ATOM 0 HA PHE A 48 0.285 -6.442 2.462 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -1.069 -8.309 3.456 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -0.210 -8.191 4.979 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -2.648 -6.353 2.783 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -0.844 -6.612 6.632 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -4.249 -4.703 3.659 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -2.436 -4.966 7.499 1.00 0.00 H new ATOM 0 HZ PHE A 48 -4.136 -4.005 6.013 1.00 0.00 H new ATOM 711 N VAL A 49 0.830 -4.478 3.564 1.00 0.00 N ATOM 712 CA VAL A 49 1.139 -3.145 4.178 1.00 0.00 C ATOM 713 C VAL A 49 -0.152 -2.357 4.500 1.00 0.00 C ATOM 714 O VAL A 49 -0.250 -1.783 5.568 1.00 0.00 O ATOM 715 CB VAL A 49 1.987 -2.311 3.201 1.00 0.00 C ATOM 716 CG1 VAL A 49 2.394 -0.949 3.826 1.00 0.00 C ATOM 717 CG2 VAL A 49 3.249 -3.070 2.824 1.00 0.00 C ATOM 0 H VAL A 49 0.537 -4.433 2.588 1.00 0.00 H new ATOM 0 HA VAL A 49 1.683 -3.325 5.105 1.00 0.00 H new ATOM 0 HB VAL A 49 1.379 -2.127 2.315 1.00 0.00 H new ATOM 0 HG11 VAL A 49 2.992 -0.384 3.110 1.00 0.00 H new ATOM 0 HG12 VAL A 49 1.498 -0.382 4.077 1.00 0.00 H new ATOM 0 HG13 VAL A 49 2.978 -1.123 4.729 1.00 0.00 H new ATOM 0 HG21 VAL A 49 3.841 -2.471 2.133 1.00 0.00 H new ATOM 0 HG22 VAL A 49 3.834 -3.272 3.721 1.00 0.00 H new ATOM 0 HG23 VAL A 49 2.978 -4.012 2.347 1.00 0.00 H new ATOM 727 N CYS A 50 -1.099 -2.345 3.588 1.00 0.00 N ATOM 728 CA CYS A 50 -2.381 -1.596 3.815 1.00 0.00 C ATOM 729 C CYS A 50 -3.513 -2.199 2.971 1.00 0.00 C ATOM 730 O CYS A 50 -3.255 -3.021 2.115 1.00 0.00 O ATOM 731 CB CYS A 50 -2.132 -0.148 3.430 1.00 0.00 C ATOM 732 SG CYS A 50 -1.883 1.082 4.733 1.00 0.00 S ATOM 0 H CYS A 50 -1.038 -2.825 2.690 1.00 0.00 H new ATOM 0 HA CYS A 50 -2.687 -1.664 4.859 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -1.253 -0.126 2.786 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -2.978 0.181 2.826 1.00 0.00 H new ATOM 737 N GLU A 51 -4.728 -1.774 3.237 1.00 0.00 N ATOM 738 CA GLU A 51 -5.910 -2.290 2.479 1.00 0.00 C ATOM 739 C GLU A 51 -6.582 -1.133 1.720 1.00 0.00 C ATOM 740 O GLU A 51 -7.760 -0.862 1.852 1.00 0.00 O ATOM 741 CB GLU A 51 -6.919 -2.953 3.476 1.00 0.00 C ATOM 742 CG GLU A 51 -6.545 -2.749 4.956 1.00 0.00 C ATOM 743 CD GLU A 51 -7.403 -3.686 5.821 1.00 0.00 C ATOM 744 OE1 GLU A 51 -8.483 -3.257 6.193 1.00 0.00 O ATOM 745 OE2 GLU A 51 -6.924 -4.784 6.060 1.00 0.00 O ATOM 0 H GLU A 51 -4.950 -1.084 3.955 1.00 0.00 H new ATOM 0 HA GLU A 51 -5.586 -3.039 1.756 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -7.913 -2.542 3.301 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -6.974 -4.021 3.268 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -5.486 -2.959 5.109 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -6.710 -1.712 5.247 1.00 0.00 H new ATOM 752 N GLY A 52 -5.773 -0.482 0.928 1.00 0.00 N ATOM 753 CA GLY A 52 -6.244 0.675 0.107 1.00 0.00 C ATOM 754 C GLY A 52 -6.830 1.814 0.956 1.00 0.00 C ATOM 755 O GLY A 52 -6.519 1.915 2.128 1.00 0.00 O ATOM 0 H GLY A 52 -4.785 -0.707 0.812 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -5.411 1.059 -0.481 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -7.000 0.329 -0.599 1.00 0.00 H new ATOM 759 N GLU A 53 -7.656 2.639 0.348 1.00 0.00 N ATOM 760 CA GLU A 53 -8.268 3.773 1.110 1.00 0.00 C ATOM 761 C GLU A 53 -9.541 4.381 0.482 1.00 0.00 C ATOM 762 O GLU A 53 -10.301 4.986 1.215 1.00 0.00 O ATOM 763 CB GLU A 53 -7.189 4.884 1.283 1.00 0.00 C ATOM 764 CG GLU A 53 -7.742 6.040 2.157 1.00 0.00 C ATOM 765 CD GLU A 53 -6.613 7.016 2.520 1.00 0.00 C ATOM 766 OE1 GLU A 53 -5.946 6.722 3.500 1.00 0.00 O ATOM 767 OE2 GLU A 53 -6.477 7.996 1.806 1.00 0.00 O ATOM 0 H GLU A 53 -7.929 2.575 -0.633 1.00 0.00 H new ATOM 0 HA GLU A 53 -8.596 3.359 2.064 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -6.296 4.464 1.746 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -6.892 5.267 0.307 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -8.530 6.567 1.619 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -8.190 5.637 3.065 1.00 0.00 H new ATOM 774 N SER A 54 -9.787 4.238 -0.803 1.00 0.00 N ATOM 775 CA SER A 54 -11.049 4.867 -1.346 1.00 0.00 C ATOM 776 C SER A 54 -12.317 4.067 -0.979 1.00 0.00 C ATOM 777 O SER A 54 -12.158 3.014 -0.384 1.00 0.00 O ATOM 778 CB SER A 54 -10.951 4.981 -2.881 1.00 0.00 C ATOM 779 OG SER A 54 -9.770 5.739 -3.102 1.00 0.00 O ATOM 0 H SER A 54 -9.204 3.739 -1.475 1.00 0.00 H new ATOM 0 HA SER A 54 -11.138 5.853 -0.890 1.00 0.00 H new ATOM 0 HB2 SER A 54 -10.887 3.999 -3.350 1.00 0.00 H new ATOM 0 HB3 SER A 54 -11.826 5.477 -3.300 1.00 0.00 H new ATOM 0 HG SER A 54 -9.632 5.857 -4.065 1.00 0.00 H new