USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 469 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 ALA N :NH3+ -137:sc= 0.0373 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -143:sc= 0 (180deg=-0.0409) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 11 ASN :FLIP amide:sc= -1.15 F(o=-3.8,f=-1.1) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 16:sc= 0.755 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN :FLIP amide:sc= -1.01 F(o=-4.5!,f=-1) USER MOD Single : A 29 THR OG1 : rot 57:sc= 0.172! USER MOD Single : A 30 LYS NZ :NH3+ 154:sc= 0.617 (180deg=-0.362) USER MOD Single : A 31 ASN :FLIP amide:sc= -0.784 F(o=-1.5,f=-0.78) USER MOD Single : A 34 LYS NZ :NH3+ -143:sc= -0.021 (180deg=-2.11!) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 GLN :FLIP amide:sc= -0.0216 F(o=-1.9!,f=-0.022) USER MOD Single : A 43 THR OG1 : rot 180:sc= -0.225 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -6.71! C(o=-6.7!,f=-10!) USER MOD Single : A 56 ASN : amide:sc= 0 K(o=0,f=-1.6) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 HIS : no HD1:sc= 0 X(o=0,f=-0.04) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -4.026 10.284 3.451 1.00 0.00 N ATOM 2 CA ALA A 1 -4.940 9.488 4.320 1.00 0.00 C ATOM 3 C ALA A 1 -4.171 8.311 4.925 1.00 0.00 C ATOM 4 O ALA A 1 -2.982 8.392 5.163 1.00 0.00 O ATOM 5 CB ALA A 1 -6.106 8.958 3.482 1.00 0.00 C ATOM 0 H1 ALA A 1 -4.182 11.298 3.620 1.00 0.00 H new ATOM 0 H2 ALA A 1 -3.039 10.044 3.674 1.00 0.00 H new ATOM 0 H3 ALA A 1 -4.219 10.066 2.453 1.00 0.00 H new ATOM 0 HA ALA A 1 -5.325 10.121 5.120 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -6.775 8.376 4.116 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -6.653 9.795 3.050 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -5.721 8.325 2.683 1.00 0.00 H new ATOM 13 N ARG A 2 -4.844 7.219 5.177 1.00 0.00 N ATOM 14 CA ARG A 2 -4.157 6.034 5.769 1.00 0.00 C ATOM 15 C ARG A 2 -4.458 4.794 4.927 1.00 0.00 C ATOM 16 O ARG A 2 -5.590 4.535 4.568 1.00 0.00 O ATOM 17 CB ARG A 2 -4.667 5.812 7.194 1.00 0.00 C ATOM 18 CG ARG A 2 -3.913 4.644 7.834 1.00 0.00 C ATOM 19 CD ARG A 2 -4.485 4.370 9.225 1.00 0.00 C ATOM 20 NE ARG A 2 -3.652 3.343 9.912 1.00 0.00 N ATOM 21 CZ ARG A 2 -4.003 2.899 11.088 1.00 0.00 C ATOM 22 NH1 ARG A 2 -5.081 3.357 11.663 1.00 0.00 N ATOM 23 NH2 ARG A 2 -3.274 1.999 11.689 1.00 0.00 N ATOM 0 H ARG A 2 -5.841 7.097 4.998 1.00 0.00 H new ATOM 0 HA ARG A 2 -3.081 6.210 5.786 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -4.527 6.716 7.786 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.737 5.603 7.180 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.002 3.754 7.211 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -2.851 4.878 7.905 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -4.503 5.290 9.810 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -5.515 4.023 9.144 1.00 0.00 H new ATOM 0 HE ARG A 2 -2.808 2.987 9.463 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -5.649 4.062 11.193 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -5.355 3.010 12.582 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -2.430 1.643 11.240 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -3.548 1.652 12.608 1.00 0.00 H new ATOM 37 N ASP A 3 -3.456 4.019 4.618 1.00 0.00 N ATOM 38 CA ASP A 3 -3.685 2.791 3.811 1.00 0.00 C ATOM 39 C ASP A 3 -3.833 1.596 4.751 1.00 0.00 C ATOM 40 O ASP A 3 -3.136 1.486 5.740 1.00 0.00 O ATOM 41 CB ASP A 3 -2.496 2.561 2.877 1.00 0.00 C ATOM 42 CG ASP A 3 -2.404 3.711 1.873 1.00 0.00 C ATOM 43 OD1 ASP A 3 -3.368 4.448 1.755 1.00 0.00 O ATOM 44 OD2 ASP A 3 -1.369 3.836 1.238 1.00 0.00 O ATOM 0 H ASP A 3 -2.487 4.184 4.891 1.00 0.00 H new ATOM 0 HA ASP A 3 -4.591 2.907 3.217 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -1.574 2.494 3.455 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -2.612 1.613 2.351 1.00 0.00 H new ATOM 49 N ALA A 4 -4.734 0.700 4.455 1.00 0.00 N ATOM 50 CA ALA A 4 -4.923 -0.482 5.340 1.00 0.00 C ATOM 51 C ALA A 4 -4.204 -1.692 4.744 1.00 0.00 C ATOM 52 O ALA A 4 -3.120 -2.048 5.159 1.00 0.00 O ATOM 53 CB ALA A 4 -6.416 -0.788 5.469 1.00 0.00 C ATOM 0 H ALA A 4 -5.346 0.736 3.640 1.00 0.00 H new ATOM 0 HA ALA A 4 -4.509 -0.266 6.325 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.555 -1.653 6.117 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.928 0.073 5.898 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.830 -1.002 4.484 1.00 0.00 H new ATOM 59 N TYR A 5 -4.804 -2.329 3.778 1.00 0.00 N ATOM 60 CA TYR A 5 -4.163 -3.524 3.156 1.00 0.00 C ATOM 61 C TYR A 5 -3.642 -3.166 1.764 1.00 0.00 C ATOM 62 O TYR A 5 -3.335 -4.031 0.968 1.00 0.00 O ATOM 63 CB TYR A 5 -5.196 -4.644 3.036 1.00 0.00 C ATOM 64 CG TYR A 5 -5.720 -4.994 4.409 1.00 0.00 C ATOM 65 CD1 TYR A 5 -5.016 -5.892 5.218 1.00 0.00 C ATOM 66 CD2 TYR A 5 -6.910 -4.418 4.870 1.00 0.00 C ATOM 67 CE1 TYR A 5 -5.502 -6.217 6.491 1.00 0.00 C ATOM 68 CE2 TYR A 5 -7.396 -4.742 6.143 1.00 0.00 C ATOM 69 CZ TYR A 5 -6.692 -5.642 6.952 1.00 0.00 C ATOM 70 OH TYR A 5 -7.171 -5.962 8.207 1.00 0.00 O ATOM 0 H TYR A 5 -5.713 -2.074 3.391 1.00 0.00 H new ATOM 0 HA TYR A 5 -3.331 -3.853 3.778 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -6.016 -4.329 2.391 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -4.745 -5.521 2.572 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -4.098 -6.335 4.861 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -7.453 -3.725 4.245 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -4.959 -6.910 7.116 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -8.313 -4.298 6.500 1.00 0.00 H new ATOM 0 HH TYR A 5 -8.006 -5.476 8.372 1.00 0.00 H new ATOM 80 N ILE A 6 -3.544 -1.898 1.462 1.00 0.00 N ATOM 81 CA ILE A 6 -3.051 -1.482 0.120 1.00 0.00 C ATOM 82 C ILE A 6 -1.767 -0.663 0.271 1.00 0.00 C ATOM 83 O ILE A 6 -1.512 -0.075 1.303 1.00 0.00 O ATOM 84 CB ILE A 6 -4.130 -0.639 -0.571 1.00 0.00 C ATOM 85 CG1 ILE A 6 -4.305 0.695 0.165 1.00 0.00 C ATOM 86 CG2 ILE A 6 -5.456 -1.400 -0.551 1.00 0.00 C ATOM 87 CD1 ILE A 6 -5.399 1.514 -0.524 1.00 0.00 C ATOM 0 H ILE A 6 -3.785 -1.132 2.090 1.00 0.00 H new ATOM 0 HA ILE A 6 -2.837 -2.365 -0.482 1.00 0.00 H new ATOM 0 HB ILE A 6 -3.827 -0.445 -1.600 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -4.570 0.516 1.207 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -3.366 1.249 0.166 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -6.225 -0.804 -1.041 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -5.340 -2.347 -1.078 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -5.749 -1.593 0.481 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -5.526 2.463 -0.003 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -5.114 1.703 -1.559 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -6.337 0.960 -0.501 1.00 0.00 H new ATOM 99 N ALA A 7 -0.958 -0.618 -0.752 1.00 0.00 N ATOM 100 CA ALA A 7 0.305 0.165 -0.669 1.00 0.00 C ATOM 101 C ALA A 7 0.098 1.522 -1.343 1.00 0.00 C ATOM 102 O ALA A 7 0.843 2.457 -1.123 1.00 0.00 O ATOM 103 CB ALA A 7 1.427 -0.594 -1.379 1.00 0.00 C ATOM 0 H ALA A 7 -1.118 -1.090 -1.642 1.00 0.00 H new ATOM 0 HA ALA A 7 0.577 0.312 0.376 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.351 -0.019 -1.317 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.570 -1.563 -0.901 1.00 0.00 H new ATOM 0 HB3 ALA A 7 1.161 -0.742 -2.426 1.00 0.00 H new ATOM 109 N LYS A 8 -0.912 1.636 -2.162 1.00 0.00 N ATOM 110 CA LYS A 8 -1.174 2.929 -2.849 1.00 0.00 C ATOM 111 C LYS A 8 -2.678 3.218 -2.821 1.00 0.00 C ATOM 112 O LYS A 8 -3.486 2.316 -2.720 1.00 0.00 O ATOM 113 CB LYS A 8 -0.695 2.841 -4.299 1.00 0.00 C ATOM 114 CG LYS A 8 -0.198 1.422 -4.586 1.00 0.00 C ATOM 115 CD LYS A 8 0.322 1.343 -6.022 1.00 0.00 C ATOM 116 CE LYS A 8 0.663 -0.109 -6.363 1.00 0.00 C ATOM 117 NZ LYS A 8 0.686 -0.280 -7.843 1.00 0.00 N ATOM 0 H LYS A 8 -1.567 0.887 -2.384 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.639 3.731 -2.341 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.508 3.098 -4.978 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.105 3.560 -4.473 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.594 1.154 -3.886 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.007 0.706 -4.441 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.430 1.723 -6.714 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.206 1.971 -6.135 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.632 -0.375 -5.940 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.073 -0.780 -5.920 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.298 -1.213 -8.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.110 0.464 -8.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.666 -0.210 -8.185 1.00 0.00 H new ATOM 131 N PRO A 9 -3.049 4.467 -2.905 1.00 0.00 N ATOM 132 CA PRO A 9 -4.482 4.885 -2.883 1.00 0.00 C ATOM 133 C PRO A 9 -5.244 4.449 -4.139 1.00 0.00 C ATOM 134 O PRO A 9 -6.436 4.216 -4.100 1.00 0.00 O ATOM 135 CB PRO A 9 -4.423 6.412 -2.799 1.00 0.00 C ATOM 136 CG PRO A 9 -3.080 6.791 -3.326 1.00 0.00 C ATOM 137 CD PRO A 9 -2.144 5.620 -3.032 1.00 0.00 C ATOM 0 HA PRO A 9 -5.016 4.423 -2.052 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -5.218 6.868 -3.388 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -4.552 6.753 -1.772 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.127 6.989 -4.397 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.721 7.703 -2.849 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -1.422 5.474 -3.835 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -1.575 5.784 -2.117 1.00 0.00 H new ATOM 145 N HIS A 10 -4.573 4.349 -5.254 1.00 0.00 N ATOM 146 CA HIS A 10 -5.273 3.943 -6.503 1.00 0.00 C ATOM 147 C HIS A 10 -5.144 2.433 -6.717 1.00 0.00 C ATOM 148 O HIS A 10 -5.949 1.826 -7.396 1.00 0.00 O ATOM 149 CB HIS A 10 -4.654 4.680 -7.691 1.00 0.00 C ATOM 150 CG HIS A 10 -4.732 6.163 -7.453 1.00 0.00 C ATOM 151 ND1 HIS A 10 -5.943 6.830 -7.332 1.00 0.00 N ATOM 152 CD2 HIS A 10 -3.758 7.121 -7.308 1.00 0.00 C ATOM 153 CE1 HIS A 10 -5.669 8.132 -7.125 1.00 0.00 C ATOM 154 NE2 HIS A 10 -4.355 8.360 -7.103 1.00 0.00 N ATOM 0 H HIS A 10 -3.574 4.530 -5.353 1.00 0.00 H new ATOM 0 HA HIS A 10 -6.329 4.198 -6.418 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -3.616 4.375 -7.821 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -5.180 4.420 -8.609 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -2.694 6.940 -7.347 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -6.420 8.897 -6.993 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -3.886 9.255 -6.965 1.00 0.00 H new ATOM 163 N ASN A 11 -4.140 1.817 -6.153 1.00 0.00 N ATOM 164 CA ASN A 11 -3.977 0.347 -6.344 1.00 0.00 C ATOM 165 C ASN A 11 -3.514 -0.303 -5.039 1.00 0.00 C ATOM 166 O ASN A 11 -3.339 0.352 -4.030 1.00 0.00 O ATOM 167 CB ASN A 11 -2.939 0.085 -7.435 1.00 0.00 C ATOM 168 CG ASN A 11 -2.977 1.223 -8.456 1.00 0.00 C ATOM 169 OD1 ASN A 11 -2.429 2.369 -8.159 1.00 0.00 O flip ATOM 170 ND2 ASN A 11 -3.518 1.070 -9.533 1.00 0.00 N flip ATOM 0 H ASN A 11 -3.430 2.264 -5.572 1.00 0.00 H new ATOM 0 HA ASN A 11 -4.936 -0.081 -6.638 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -1.944 0.009 -6.995 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -3.144 -0.866 -7.926 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -3.947 0.174 -9.766 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -3.544 1.837 -10.204 1.00 0.00 H new ATOM 177 N CYS A 12 -3.319 -1.593 -5.057 1.00 0.00 N ATOM 178 CA CYS A 12 -2.872 -2.304 -3.826 1.00 0.00 C ATOM 179 C CYS A 12 -1.839 -3.367 -4.205 1.00 0.00 C ATOM 180 O CYS A 12 -1.473 -3.505 -5.356 1.00 0.00 O ATOM 181 CB CYS A 12 -4.074 -2.978 -3.172 1.00 0.00 C ATOM 182 SG CYS A 12 -4.854 -4.093 -4.364 1.00 0.00 S ATOM 0 H CYS A 12 -3.451 -2.188 -5.875 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.427 -1.593 -3.130 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -3.758 -3.534 -2.289 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.789 -2.227 -2.837 1.00 0.00 H new ATOM 187 N VAL A 13 -1.368 -4.122 -3.247 1.00 0.00 N ATOM 188 CA VAL A 13 -0.362 -5.178 -3.555 1.00 0.00 C ATOM 189 C VAL A 13 -1.023 -6.553 -3.459 1.00 0.00 C ATOM 190 O VAL A 13 -1.703 -6.862 -2.502 1.00 0.00 O ATOM 191 CB VAL A 13 0.788 -5.099 -2.551 1.00 0.00 C ATOM 192 CG1 VAL A 13 1.860 -6.124 -2.923 1.00 0.00 C ATOM 193 CG2 VAL A 13 1.395 -3.696 -2.579 1.00 0.00 C ATOM 0 H VAL A 13 -1.637 -4.052 -2.266 1.00 0.00 H new ATOM 0 HA VAL A 13 0.024 -5.026 -4.563 1.00 0.00 H new ATOM 0 HB VAL A 13 0.411 -5.312 -1.551 1.00 0.00 H new ATOM 0 HG11 VAL A 13 2.680 -6.068 -2.208 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.429 -7.125 -2.903 1.00 0.00 H new ATOM 0 HG13 VAL A 13 2.236 -5.910 -3.924 1.00 0.00 H new ATOM 0 HG21 VAL A 13 2.215 -3.640 -1.863 1.00 0.00 H new ATOM 0 HG22 VAL A 13 1.772 -3.482 -3.579 1.00 0.00 H new ATOM 0 HG23 VAL A 13 0.632 -2.964 -2.315 1.00 0.00 H new ATOM 203 N TYR A 14 -0.821 -7.384 -4.444 1.00 0.00 N ATOM 204 CA TYR A 14 -1.429 -8.744 -4.412 1.00 0.00 C ATOM 205 C TYR A 14 -0.676 -9.606 -3.399 1.00 0.00 C ATOM 206 O TYR A 14 -1.248 -10.441 -2.729 1.00 0.00 O ATOM 207 CB TYR A 14 -1.335 -9.379 -5.801 1.00 0.00 C ATOM 208 CG TYR A 14 0.085 -9.819 -6.061 1.00 0.00 C ATOM 209 CD1 TYR A 14 1.023 -8.900 -6.548 1.00 0.00 C ATOM 210 CD2 TYR A 14 0.464 -11.144 -5.819 1.00 0.00 C ATOM 211 CE1 TYR A 14 2.341 -9.307 -6.791 1.00 0.00 C ATOM 212 CE2 TYR A 14 1.781 -11.552 -6.061 1.00 0.00 C ATOM 213 CZ TYR A 14 2.720 -10.634 -6.548 1.00 0.00 C ATOM 214 OH TYR A 14 4.018 -11.035 -6.789 1.00 0.00 O ATOM 0 H TYR A 14 -0.260 -7.180 -5.271 1.00 0.00 H new ATOM 0 HA TYR A 14 -2.477 -8.672 -4.122 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.009 -10.233 -5.868 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -1.650 -8.664 -6.561 1.00 0.00 H new ATOM 0 HD1 TYR A 14 0.730 -7.878 -6.736 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -0.260 -11.853 -5.445 1.00 0.00 H new ATOM 0 HE1 TYR A 14 3.065 -8.598 -7.166 1.00 0.00 H new ATOM 0 HE2 TYR A 14 2.073 -12.575 -5.872 1.00 0.00 H new ATOM 0 HH TYR A 14 4.113 -11.985 -6.567 1.00 0.00 H new ATOM 224 N GLU A 15 0.607 -9.401 -3.281 1.00 0.00 N ATOM 225 CA GLU A 15 1.406 -10.197 -2.311 1.00 0.00 C ATOM 226 C GLU A 15 2.594 -9.360 -1.845 1.00 0.00 C ATOM 227 O GLU A 15 3.659 -9.398 -2.430 1.00 0.00 O ATOM 228 CB GLU A 15 1.921 -11.469 -2.987 1.00 0.00 C ATOM 229 CG GLU A 15 2.516 -12.403 -1.931 1.00 0.00 C ATOM 230 CD GLU A 15 1.396 -12.949 -1.043 1.00 0.00 C ATOM 231 OE1 GLU A 15 0.268 -12.989 -1.504 1.00 0.00 O ATOM 232 OE2 GLU A 15 1.686 -13.318 0.083 1.00 0.00 O ATOM 0 H GLU A 15 1.137 -8.714 -3.817 1.00 0.00 H new ATOM 0 HA GLU A 15 0.782 -10.469 -1.460 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.108 -11.969 -3.513 1.00 0.00 H new ATOM 0 HB3 GLU A 15 2.676 -11.218 -3.732 1.00 0.00 H new ATOM 0 HG2 GLU A 15 3.045 -13.225 -2.414 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.246 -11.866 -1.325 1.00 0.00 H new ATOM 239 N CYS A 16 2.424 -8.601 -0.801 1.00 0.00 N ATOM 240 CA CYS A 16 3.548 -7.764 -0.311 1.00 0.00 C ATOM 241 C CYS A 16 4.731 -8.664 0.048 1.00 0.00 C ATOM 242 O CYS A 16 4.700 -9.393 1.019 1.00 0.00 O ATOM 243 CB CYS A 16 3.108 -6.981 0.927 1.00 0.00 C ATOM 244 SG CYS A 16 4.413 -7.052 2.176 1.00 0.00 S ATOM 0 H CYS A 16 1.558 -8.525 -0.268 1.00 0.00 H new ATOM 0 HA CYS A 16 3.845 -7.064 -1.092 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.900 -5.945 0.661 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.184 -7.399 1.326 1.00 0.00 H new ATOM 249 N PHE A 17 5.776 -8.614 -0.730 1.00 0.00 N ATOM 250 CA PHE A 17 6.966 -9.457 -0.438 1.00 0.00 C ATOM 251 C PHE A 17 7.555 -9.035 0.909 1.00 0.00 C ATOM 252 O PHE A 17 7.224 -7.992 1.437 1.00 0.00 O ATOM 253 CB PHE A 17 8.001 -9.267 -1.547 1.00 0.00 C ATOM 254 CG PHE A 17 9.382 -9.552 -1.012 1.00 0.00 C ATOM 255 CD1 PHE A 17 10.124 -8.527 -0.411 1.00 0.00 C ATOM 256 CD2 PHE A 17 9.926 -10.838 -1.119 1.00 0.00 C ATOM 257 CE1 PHE A 17 11.406 -8.787 0.085 1.00 0.00 C ATOM 258 CE2 PHE A 17 11.209 -11.099 -0.623 1.00 0.00 C ATOM 259 CZ PHE A 17 11.949 -10.073 -0.022 1.00 0.00 C ATOM 0 H PHE A 17 5.856 -8.023 -1.558 1.00 0.00 H new ATOM 0 HA PHE A 17 6.681 -10.508 -0.393 1.00 0.00 H new ATOM 0 HB2 PHE A 17 7.780 -9.933 -2.381 1.00 0.00 H new ATOM 0 HB3 PHE A 17 7.953 -8.248 -1.931 1.00 0.00 H new ATOM 0 HD1 PHE A 17 9.706 -7.535 -0.330 1.00 0.00 H new ATOM 0 HD2 PHE A 17 9.356 -11.628 -1.584 1.00 0.00 H new ATOM 0 HE1 PHE A 17 11.976 -7.996 0.550 1.00 0.00 H new ATOM 0 HE2 PHE A 17 11.628 -12.091 -0.704 1.00 0.00 H new ATOM 0 HZ PHE A 17 12.939 -10.274 0.359 1.00 0.00 H new ATOM 269 N ASP A 18 8.414 -9.836 1.479 1.00 0.00 N ATOM 270 CA ASP A 18 9.001 -9.469 2.800 1.00 0.00 C ATOM 271 C ASP A 18 9.387 -7.989 2.788 1.00 0.00 C ATOM 272 O ASP A 18 10.352 -7.590 2.168 1.00 0.00 O ATOM 273 CB ASP A 18 10.246 -10.320 3.063 1.00 0.00 C ATOM 274 CG ASP A 18 10.775 -10.028 4.469 1.00 0.00 C ATOM 275 OD1 ASP A 18 10.113 -9.299 5.189 1.00 0.00 O ATOM 276 OD2 ASP A 18 11.830 -10.540 4.802 1.00 0.00 O ATOM 0 H ASP A 18 8.733 -10.723 1.090 1.00 0.00 H new ATOM 0 HA ASP A 18 8.268 -9.650 3.587 1.00 0.00 H new ATOM 0 HB2 ASP A 18 10.003 -11.378 2.967 1.00 0.00 H new ATOM 0 HB3 ASP A 18 11.014 -10.100 2.321 1.00 0.00 H new ATOM 281 N ALA A 19 8.629 -7.173 3.469 1.00 0.00 N ATOM 282 CA ALA A 19 8.933 -5.715 3.502 1.00 0.00 C ATOM 283 C ALA A 19 10.157 -5.461 4.380 1.00 0.00 C ATOM 284 O ALA A 19 10.638 -4.351 4.483 1.00 0.00 O ATOM 285 CB ALA A 19 7.734 -4.958 4.073 1.00 0.00 C ATOM 0 H ALA A 19 7.809 -7.455 4.006 1.00 0.00 H new ATOM 0 HA ALA A 19 9.138 -5.368 2.489 1.00 0.00 H new ATOM 0 HB1 ALA A 19 7.955 -3.891 4.098 1.00 0.00 H new ATOM 0 HB2 ALA A 19 6.861 -5.133 3.445 1.00 0.00 H new ATOM 0 HB3 ALA A 19 7.530 -5.310 5.084 1.00 0.00 H new ATOM 291 N PHE A 20 10.663 -6.478 5.021 1.00 0.00 N ATOM 292 CA PHE A 20 11.851 -6.278 5.892 1.00 0.00 C ATOM 293 C PHE A 20 12.932 -5.535 5.105 1.00 0.00 C ATOM 294 O PHE A 20 13.554 -4.619 5.604 1.00 0.00 O ATOM 295 CB PHE A 20 12.391 -7.638 6.341 1.00 0.00 C ATOM 296 CG PHE A 20 13.512 -7.432 7.330 1.00 0.00 C ATOM 297 CD1 PHE A 20 13.223 -7.243 8.687 1.00 0.00 C ATOM 298 CD2 PHE A 20 14.841 -7.430 6.892 1.00 0.00 C ATOM 299 CE1 PHE A 20 14.262 -7.052 9.605 1.00 0.00 C ATOM 300 CE2 PHE A 20 15.881 -7.238 7.809 1.00 0.00 C ATOM 301 CZ PHE A 20 15.591 -7.050 9.165 1.00 0.00 C ATOM 0 H PHE A 20 10.307 -7.433 4.979 1.00 0.00 H new ATOM 0 HA PHE A 20 11.568 -5.695 6.768 1.00 0.00 H new ATOM 0 HB2 PHE A 20 11.594 -8.226 6.796 1.00 0.00 H new ATOM 0 HB3 PHE A 20 12.750 -8.201 5.480 1.00 0.00 H new ATOM 0 HD1 PHE A 20 12.197 -7.245 9.026 1.00 0.00 H new ATOM 0 HD2 PHE A 20 15.064 -7.577 5.846 1.00 0.00 H new ATOM 0 HE1 PHE A 20 14.039 -6.906 10.652 1.00 0.00 H new ATOM 0 HE2 PHE A 20 16.906 -7.235 7.470 1.00 0.00 H new ATOM 0 HZ PHE A 20 16.393 -6.903 9.873 1.00 0.00 H new ATOM 311 N SER A 21 13.157 -5.915 3.876 1.00 0.00 N ATOM 312 CA SER A 21 14.195 -5.217 3.069 1.00 0.00 C ATOM 313 C SER A 21 13.798 -3.751 2.887 1.00 0.00 C ATOM 314 O SER A 21 14.578 -2.858 3.147 1.00 0.00 O ATOM 315 CB SER A 21 14.311 -5.888 1.699 1.00 0.00 C ATOM 316 OG SER A 21 14.559 -7.277 1.877 1.00 0.00 O ATOM 0 H SER A 21 12.670 -6.674 3.400 1.00 0.00 H new ATOM 0 HA SER A 21 15.154 -5.272 3.583 1.00 0.00 H new ATOM 0 HB2 SER A 21 13.393 -5.740 1.130 1.00 0.00 H new ATOM 0 HB3 SER A 21 15.118 -5.433 1.125 1.00 0.00 H new ATOM 0 HG SER A 21 14.632 -7.711 1.001 1.00 0.00 H new ATOM 322 N SER A 22 12.582 -3.510 2.454 1.00 0.00 N ATOM 323 CA SER A 22 12.094 -2.106 2.251 1.00 0.00 C ATOM 324 C SER A 22 11.031 -2.087 1.145 1.00 0.00 C ATOM 325 O SER A 22 10.666 -1.043 0.646 1.00 0.00 O ATOM 326 CB SER A 22 13.251 -1.193 1.830 1.00 0.00 C ATOM 327 OG SER A 22 12.739 -0.120 1.050 1.00 0.00 O ATOM 0 H SER A 22 11.899 -4.234 2.230 1.00 0.00 H new ATOM 0 HA SER A 22 11.671 -1.748 3.190 1.00 0.00 H new ATOM 0 HB2 SER A 22 13.764 -0.806 2.711 1.00 0.00 H new ATOM 0 HB3 SER A 22 13.986 -1.758 1.256 1.00 0.00 H new ATOM 0 HG SER A 22 11.769 -0.058 1.176 1.00 0.00 H new ATOM 333 N TYR A 23 10.543 -3.231 0.745 1.00 0.00 N ATOM 334 CA TYR A 23 9.521 -3.258 -0.342 1.00 0.00 C ATOM 335 C TYR A 23 8.306 -2.410 0.042 1.00 0.00 C ATOM 336 O TYR A 23 8.082 -1.349 -0.506 1.00 0.00 O ATOM 337 CB TYR A 23 9.069 -4.700 -0.584 1.00 0.00 C ATOM 338 CG TYR A 23 8.100 -4.728 -1.740 1.00 0.00 C ATOM 339 CD1 TYR A 23 8.576 -4.858 -3.051 1.00 0.00 C ATOM 340 CD2 TYR A 23 6.726 -4.619 -1.501 1.00 0.00 C ATOM 341 CE1 TYR A 23 7.675 -4.878 -4.123 1.00 0.00 C ATOM 342 CE2 TYR A 23 5.826 -4.640 -2.573 1.00 0.00 C ATOM 343 CZ TYR A 23 6.300 -4.770 -3.884 1.00 0.00 C ATOM 344 OH TYR A 23 5.412 -4.791 -4.940 1.00 0.00 O ATOM 0 H TYR A 23 10.805 -4.142 1.121 1.00 0.00 H new ATOM 0 HA TYR A 23 9.967 -2.849 -1.249 1.00 0.00 H new ATOM 0 HB2 TYR A 23 9.930 -5.332 -0.800 1.00 0.00 H new ATOM 0 HB3 TYR A 23 8.596 -5.101 0.312 1.00 0.00 H new ATOM 0 HD1 TYR A 23 9.637 -4.943 -3.235 1.00 0.00 H new ATOM 0 HD2 TYR A 23 6.360 -4.519 -0.490 1.00 0.00 H new ATOM 0 HE1 TYR A 23 8.041 -4.977 -5.134 1.00 0.00 H new ATOM 0 HE2 TYR A 23 4.765 -4.556 -2.389 1.00 0.00 H new ATOM 0 HH TYR A 23 4.497 -4.707 -4.600 1.00 0.00 H new ATOM 354 N CYS A 24 7.516 -2.869 0.972 1.00 0.00 N ATOM 355 CA CYS A 24 6.314 -2.083 1.379 1.00 0.00 C ATOM 356 C CYS A 24 6.762 -0.725 1.918 1.00 0.00 C ATOM 357 O CYS A 24 6.287 0.316 1.497 1.00 0.00 O ATOM 358 CB CYS A 24 5.548 -2.844 2.464 1.00 0.00 C ATOM 359 SG CYS A 24 3.896 -2.128 2.658 1.00 0.00 S ATOM 0 H CYS A 24 7.648 -3.751 1.467 1.00 0.00 H new ATOM 0 HA CYS A 24 5.662 -1.936 0.518 1.00 0.00 H new ATOM 0 HB2 CYS A 24 5.469 -3.898 2.196 1.00 0.00 H new ATOM 0 HB3 CYS A 24 6.090 -2.794 3.408 1.00 0.00 H new ATOM 364 N ASN A 25 7.682 -0.725 2.840 1.00 0.00 N ATOM 365 CA ASN A 25 8.170 0.562 3.399 1.00 0.00 C ATOM 366 C ASN A 25 8.712 1.417 2.256 1.00 0.00 C ATOM 367 O ASN A 25 8.568 2.623 2.242 1.00 0.00 O ATOM 368 CB ASN A 25 9.285 0.292 4.412 1.00 0.00 C ATOM 369 CG ASN A 25 8.724 -0.518 5.582 1.00 0.00 C ATOM 370 OD1 ASN A 25 7.485 -0.928 5.540 1.00 0.00 O flip ATOM 371 ND2 ASN A 25 9.420 -0.786 6.541 1.00 0.00 N flip ATOM 0 H ASN A 25 8.116 -1.561 3.230 1.00 0.00 H new ATOM 0 HA ASN A 25 7.354 1.084 3.899 1.00 0.00 H new ATOM 0 HB2 ASN A 25 10.100 -0.253 3.936 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.699 1.233 4.773 1.00 0.00 H new ATOM 0 HD21 ASN A 25 10.388 -0.466 6.574 1.00 0.00 H new ATOM 0 HD22 ASN A 25 9.036 -1.331 7.313 1.00 0.00 H new ATOM 378 N GLY A 26 9.329 0.794 1.290 1.00 0.00 N ATOM 379 CA GLY A 26 9.875 1.562 0.138 1.00 0.00 C ATOM 380 C GLY A 26 8.737 2.311 -0.552 1.00 0.00 C ATOM 381 O GLY A 26 8.884 3.447 -0.954 1.00 0.00 O ATOM 0 H GLY A 26 9.478 -0.214 1.249 1.00 0.00 H new ATOM 0 HA2 GLY A 26 10.633 2.265 0.481 1.00 0.00 H new ATOM 0 HA3 GLY A 26 10.362 0.887 -0.566 1.00 0.00 H new ATOM 385 N VAL A 27 7.597 1.688 -0.686 1.00 0.00 N ATOM 386 CA VAL A 27 6.453 2.376 -1.346 1.00 0.00 C ATOM 387 C VAL A 27 6.081 3.610 -0.528 1.00 0.00 C ATOM 388 O VAL A 27 5.925 4.696 -1.052 1.00 0.00 O ATOM 389 CB VAL A 27 5.255 1.428 -1.414 1.00 0.00 C ATOM 390 CG1 VAL A 27 4.024 2.194 -1.901 1.00 0.00 C ATOM 391 CG2 VAL A 27 5.563 0.288 -2.387 1.00 0.00 C ATOM 0 H VAL A 27 7.410 0.737 -0.368 1.00 0.00 H new ATOM 0 HA VAL A 27 6.733 2.672 -2.357 1.00 0.00 H new ATOM 0 HB VAL A 27 5.059 1.019 -0.423 1.00 0.00 H new ATOM 0 HG11 VAL A 27 3.170 1.518 -1.949 1.00 0.00 H new ATOM 0 HG12 VAL A 27 3.804 3.007 -1.209 1.00 0.00 H new ATOM 0 HG13 VAL A 27 4.219 2.604 -2.892 1.00 0.00 H new ATOM 0 HG21 VAL A 27 4.710 -0.389 -2.436 1.00 0.00 H new ATOM 0 HG22 VAL A 27 5.759 0.698 -3.378 1.00 0.00 H new ATOM 0 HG23 VAL A 27 6.440 -0.259 -2.041 1.00 0.00 H new ATOM 401 N CYS A 28 5.949 3.454 0.759 1.00 0.00 N ATOM 402 CA CYS A 28 5.603 4.620 1.621 1.00 0.00 C ATOM 403 C CYS A 28 6.801 5.575 1.693 1.00 0.00 C ATOM 404 O CYS A 28 6.661 6.746 1.985 1.00 0.00 O ATOM 405 CB CYS A 28 5.250 4.126 3.029 1.00 0.00 C ATOM 406 SG CYS A 28 3.705 3.179 2.978 1.00 0.00 S ATOM 0 H CYS A 28 6.066 2.569 1.253 1.00 0.00 H new ATOM 0 HA CYS A 28 4.747 5.146 1.198 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.056 3.504 3.419 1.00 0.00 H new ATOM 0 HB3 CYS A 28 5.146 4.974 3.706 1.00 0.00 H new ATOM 411 N THR A 29 7.980 5.073 1.438 1.00 0.00 N ATOM 412 CA THR A 29 9.205 5.926 1.499 1.00 0.00 C ATOM 413 C THR A 29 9.160 7.029 0.433 1.00 0.00 C ATOM 414 O THR A 29 9.706 8.099 0.617 1.00 0.00 O ATOM 415 CB THR A 29 10.440 5.052 1.268 1.00 0.00 C ATOM 416 OG1 THR A 29 10.444 3.985 2.206 1.00 0.00 O ATOM 417 CG2 THR A 29 11.704 5.894 1.443 1.00 0.00 C ATOM 0 H THR A 29 8.149 4.099 1.187 1.00 0.00 H new ATOM 0 HA THR A 29 9.252 6.395 2.482 1.00 0.00 H new ATOM 0 HB THR A 29 10.415 4.647 0.256 1.00 0.00 H new ATOM 0 HG1 THR A 29 9.613 3.472 2.122 1.00 0.00 H new ATOM 0 HG21 THR A 29 12.582 5.270 1.278 1.00 0.00 H new ATOM 0 HG22 THR A 29 11.699 6.712 0.722 1.00 0.00 H new ATOM 0 HG23 THR A 29 11.733 6.301 2.454 1.00 0.00 H new ATOM 425 N LYS A 30 8.539 6.775 -0.686 1.00 0.00 N ATOM 426 CA LYS A 30 8.494 7.811 -1.762 1.00 0.00 C ATOM 427 C LYS A 30 7.972 9.133 -1.199 1.00 0.00 C ATOM 428 O LYS A 30 8.399 10.198 -1.599 1.00 0.00 O ATOM 429 CB LYS A 30 7.572 7.338 -2.889 1.00 0.00 C ATOM 430 CG LYS A 30 8.322 6.351 -3.786 1.00 0.00 C ATOM 431 CD LYS A 30 8.600 5.066 -3.009 1.00 0.00 C ATOM 432 CE LYS A 30 9.073 3.979 -3.974 1.00 0.00 C ATOM 433 NZ LYS A 30 10.262 3.287 -3.403 1.00 0.00 N ATOM 0 H LYS A 30 8.062 5.900 -0.903 1.00 0.00 H new ATOM 0 HA LYS A 30 9.501 7.963 -2.150 1.00 0.00 H new ATOM 0 HB2 LYS A 30 6.684 6.863 -2.471 1.00 0.00 H new ATOM 0 HB3 LYS A 30 7.231 8.191 -3.476 1.00 0.00 H new ATOM 0 HG2 LYS A 30 7.731 6.130 -4.675 1.00 0.00 H new ATOM 0 HG3 LYS A 30 9.259 6.792 -4.127 1.00 0.00 H new ATOM 0 HD2 LYS A 30 9.358 5.246 -2.247 1.00 0.00 H new ATOM 0 HD3 LYS A 30 7.698 4.740 -2.490 1.00 0.00 H new ATOM 0 HE2 LYS A 30 8.272 3.261 -4.150 1.00 0.00 H new ATOM 0 HE3 LYS A 30 9.324 4.419 -4.939 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 10.320 2.322 -3.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 11.124 3.812 -3.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 10.174 3.242 -2.368 1.00 0.00 H new ATOM 447 N ASN A 31 7.058 9.081 -0.275 1.00 0.00 N ATOM 448 CA ASN A 31 6.523 10.344 0.308 1.00 0.00 C ATOM 449 C ASN A 31 7.677 11.163 0.887 1.00 0.00 C ATOM 450 O ASN A 31 7.659 12.378 0.874 1.00 0.00 O ATOM 451 CB ASN A 31 5.538 10.014 1.426 1.00 0.00 C ATOM 452 CG ASN A 31 4.720 11.260 1.772 1.00 0.00 C ATOM 453 OD1 ASN A 31 4.822 11.782 2.963 1.00 0.00 O flip ATOM 454 ND2 ASN A 31 3.981 11.762 0.948 1.00 0.00 N flip ATOM 0 H ASN A 31 6.657 8.222 0.103 1.00 0.00 H new ATOM 0 HA ASN A 31 6.017 10.915 -0.470 1.00 0.00 H new ATOM 0 HB2 ASN A 31 4.876 9.206 1.114 1.00 0.00 H new ATOM 0 HB3 ASN A 31 6.076 9.663 2.307 1.00 0.00 H new ATOM 0 HD21 ASN A 31 3.902 11.353 0.017 1.00 0.00 H new ATOM 0 HD22 ASN A 31 3.440 12.593 1.187 1.00 0.00 H new ATOM 461 N GLY A 32 8.676 10.505 1.407 1.00 0.00 N ATOM 462 CA GLY A 32 9.826 11.239 2.003 1.00 0.00 C ATOM 463 C GLY A 32 9.664 11.273 3.523 1.00 0.00 C ATOM 464 O GLY A 32 10.464 11.849 4.232 1.00 0.00 O ATOM 0 H GLY A 32 8.745 9.488 1.445 1.00 0.00 H new ATOM 0 HA2 GLY A 32 10.763 10.751 1.736 1.00 0.00 H new ATOM 0 HA3 GLY A 32 9.871 12.253 1.607 1.00 0.00 H new ATOM 468 N ALA A 33 8.632 10.652 4.026 1.00 0.00 N ATOM 469 CA ALA A 33 8.409 10.638 5.500 1.00 0.00 C ATOM 470 C ALA A 33 7.259 9.689 5.825 1.00 0.00 C ATOM 471 O ALA A 33 7.184 9.132 6.902 1.00 0.00 O ATOM 472 CB ALA A 33 8.053 12.040 5.983 1.00 0.00 C ATOM 0 H ALA A 33 7.932 10.152 3.478 1.00 0.00 H new ATOM 0 HA ALA A 33 9.319 10.305 5.999 1.00 0.00 H new ATOM 0 HB1 ALA A 33 7.891 12.023 7.061 1.00 0.00 H new ATOM 0 HB2 ALA A 33 8.869 12.724 5.749 1.00 0.00 H new ATOM 0 HB3 ALA A 33 7.144 12.377 5.485 1.00 0.00 H new ATOM 478 N LYS A 34 6.363 9.497 4.897 1.00 0.00 N ATOM 479 CA LYS A 34 5.220 8.580 5.149 1.00 0.00 C ATOM 480 C LYS A 34 5.772 7.228 5.584 1.00 0.00 C ATOM 481 O LYS A 34 6.674 6.695 4.968 1.00 0.00 O ATOM 482 CB LYS A 34 4.416 8.420 3.858 1.00 0.00 C ATOM 483 CG LYS A 34 3.135 7.635 4.128 1.00 0.00 C ATOM 484 CD LYS A 34 2.353 7.508 2.820 1.00 0.00 C ATOM 485 CE LYS A 34 0.918 7.060 3.110 1.00 0.00 C ATOM 486 NZ LYS A 34 0.001 8.231 2.998 1.00 0.00 N ATOM 0 H LYS A 34 6.374 9.936 3.976 1.00 0.00 H new ATOM 0 HA LYS A 34 4.572 8.982 5.928 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.171 9.401 3.450 1.00 0.00 H new ATOM 0 HB3 LYS A 34 5.016 7.904 3.109 1.00 0.00 H new ATOM 0 HG2 LYS A 34 3.373 6.648 4.523 1.00 0.00 H new ATOM 0 HG3 LYS A 34 2.532 8.143 4.881 1.00 0.00 H new ATOM 0 HD2 LYS A 34 2.346 8.464 2.297 1.00 0.00 H new ATOM 0 HD3 LYS A 34 2.842 6.789 2.163 1.00 0.00 H new ATOM 0 HE2 LYS A 34 0.619 6.282 2.408 1.00 0.00 H new ATOM 0 HE3 LYS A 34 0.855 6.629 4.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -0.742 8.161 3.723 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 0.540 9.109 3.139 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -0.436 8.241 2.054 1.00 0.00 H new ATOM 500 N SER A 35 5.250 6.672 6.644 1.00 0.00 N ATOM 501 CA SER A 35 5.761 5.358 7.117 1.00 0.00 C ATOM 502 C SER A 35 4.674 4.298 6.956 1.00 0.00 C ATOM 503 O SER A 35 3.512 4.544 7.214 1.00 0.00 O ATOM 504 CB SER A 35 6.150 5.466 8.591 1.00 0.00 C ATOM 505 OG SER A 35 4.987 5.727 9.366 1.00 0.00 O ATOM 0 H SER A 35 4.494 7.071 7.200 1.00 0.00 H new ATOM 0 HA SER A 35 6.633 5.075 6.528 1.00 0.00 H new ATOM 0 HB2 SER A 35 6.622 4.541 8.923 1.00 0.00 H new ATOM 0 HB3 SER A 35 6.880 6.264 8.729 1.00 0.00 H new ATOM 0 HG SER A 35 5.233 5.795 10.312 1.00 0.00 H new ATOM 511 N GLY A 36 5.037 3.118 6.534 1.00 0.00 N ATOM 512 CA GLY A 36 4.016 2.052 6.363 1.00 0.00 C ATOM 513 C GLY A 36 4.589 0.693 6.760 1.00 0.00 C ATOM 514 O GLY A 36 5.786 0.484 6.766 1.00 0.00 O ATOM 0 H GLY A 36 5.993 2.849 6.302 1.00 0.00 H new ATOM 0 HA2 GLY A 36 3.141 2.277 6.974 1.00 0.00 H new ATOM 0 HA3 GLY A 36 3.682 2.023 5.326 1.00 0.00 H new ATOM 518 N TYR A 37 3.730 -0.235 7.085 1.00 0.00 N ATOM 519 CA TYR A 37 4.195 -1.593 7.476 1.00 0.00 C ATOM 520 C TYR A 37 3.435 -2.629 6.649 1.00 0.00 C ATOM 521 O TYR A 37 2.342 -2.375 6.182 1.00 0.00 O ATOM 522 CB TYR A 37 3.901 -1.831 8.959 1.00 0.00 C ATOM 523 CG TYR A 37 4.290 -0.610 9.755 1.00 0.00 C ATOM 524 CD1 TYR A 37 5.640 -0.284 9.927 1.00 0.00 C ATOM 525 CD2 TYR A 37 3.296 0.193 10.326 1.00 0.00 C ATOM 526 CE1 TYR A 37 5.997 0.849 10.668 1.00 0.00 C ATOM 527 CE2 TYR A 37 3.652 1.326 11.067 1.00 0.00 C ATOM 528 CZ TYR A 37 5.003 1.654 11.238 1.00 0.00 C ATOM 529 OH TYR A 37 5.355 2.770 11.969 1.00 0.00 O ATOM 0 H TYR A 37 2.718 -0.107 7.096 1.00 0.00 H new ATOM 0 HA TYR A 37 5.267 -1.678 7.300 1.00 0.00 H new ATOM 0 HB2 TYR A 37 2.842 -2.047 9.100 1.00 0.00 H new ATOM 0 HB3 TYR A 37 4.454 -2.701 9.315 1.00 0.00 H new ATOM 0 HD1 TYR A 37 6.406 -0.906 9.488 1.00 0.00 H new ATOM 0 HD2 TYR A 37 2.255 -0.061 10.195 1.00 0.00 H new ATOM 0 HE1 TYR A 37 7.039 1.102 10.800 1.00 0.00 H new ATOM 0 HE2 TYR A 37 2.885 1.947 11.507 1.00 0.00 H new ATOM 0 HH TYR A 37 4.546 3.217 12.293 1.00 0.00 H new ATOM 539 N CYS A 38 3.989 -3.795 6.468 1.00 0.00 N ATOM 540 CA CYS A 38 3.277 -4.832 5.680 1.00 0.00 C ATOM 541 C CYS A 38 2.593 -5.801 6.641 1.00 0.00 C ATOM 542 O CYS A 38 3.221 -6.392 7.496 1.00 0.00 O ATOM 543 CB CYS A 38 4.274 -5.583 4.803 1.00 0.00 C ATOM 544 SG CYS A 38 3.427 -6.922 3.933 1.00 0.00 S ATOM 0 H CYS A 38 4.901 -4.072 6.831 1.00 0.00 H new ATOM 0 HA CYS A 38 2.529 -4.364 5.040 1.00 0.00 H new ATOM 0 HB2 CYS A 38 4.729 -4.900 4.086 1.00 0.00 H new ATOM 0 HB3 CYS A 38 5.081 -5.986 5.415 1.00 0.00 H new ATOM 549 N GLN A 39 1.302 -5.947 6.516 1.00 0.00 N ATOM 550 CA GLN A 39 0.555 -6.855 7.430 1.00 0.00 C ATOM 551 C GLN A 39 -0.045 -8.011 6.639 1.00 0.00 C ATOM 552 O GLN A 39 0.080 -8.087 5.430 1.00 0.00 O ATOM 553 CB GLN A 39 -0.565 -6.074 8.111 1.00 0.00 C ATOM 554 CG GLN A 39 0.036 -4.917 8.907 1.00 0.00 C ATOM 555 CD GLN A 39 -1.071 -4.214 9.688 1.00 0.00 C ATOM 556 OE1 GLN A 39 -2.296 -4.650 9.587 1.00 0.00 O flip ATOM 557 NE2 GLN A 39 -0.820 -3.262 10.401 1.00 0.00 N flip ATOM 0 H GLN A 39 0.730 -5.474 5.816 1.00 0.00 H new ATOM 0 HA GLN A 39 1.239 -7.252 8.180 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -1.263 -5.693 7.366 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -1.131 -6.730 8.772 1.00 0.00 H new ATOM 0 HG2 GLN A 39 0.800 -5.288 9.590 1.00 0.00 H new ATOM 0 HG3 GLN A 39 0.526 -4.213 8.234 1.00 0.00 H new ATOM 0 HE21 GLN A 39 0.138 -2.922 10.479 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -1.568 -2.803 10.921 1.00 0.00 H new ATOM 566 N ILE A 40 -0.695 -8.918 7.313 1.00 0.00 N ATOM 567 CA ILE A 40 -1.296 -10.076 6.607 1.00 0.00 C ATOM 568 C ILE A 40 -2.751 -9.781 6.261 1.00 0.00 C ATOM 569 O ILE A 40 -3.521 -9.317 7.078 1.00 0.00 O ATOM 570 CB ILE A 40 -1.257 -11.301 7.509 1.00 0.00 C ATOM 571 CG1 ILE A 40 0.182 -11.565 7.958 1.00 0.00 C ATOM 572 CG2 ILE A 40 -1.785 -12.508 6.738 1.00 0.00 C ATOM 573 CD1 ILE A 40 0.202 -12.727 8.954 1.00 0.00 C ATOM 0 H ILE A 40 -0.834 -8.905 8.323 1.00 0.00 H new ATOM 0 HA ILE A 40 -0.728 -10.259 5.695 1.00 0.00 H new ATOM 0 HB ILE A 40 -1.878 -11.128 8.388 1.00 0.00 H new ATOM 0 HG12 ILE A 40 0.806 -11.801 7.096 1.00 0.00 H new ATOM 0 HG13 ILE A 40 0.600 -10.670 8.419 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -1.759 -13.389 7.379 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -2.811 -12.318 6.423 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -1.162 -12.680 5.860 1.00 0.00 H new ATOM 0 HD11 ILE A 40 1.227 -12.915 9.274 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -0.408 -12.473 9.821 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -0.199 -13.622 8.478 1.00 0.00 H new ATOM 585 N LEU A 41 -3.127 -10.064 5.052 1.00 0.00 N ATOM 586 CA LEU A 41 -4.526 -9.830 4.617 1.00 0.00 C ATOM 587 C LEU A 41 -5.460 -10.738 5.417 1.00 0.00 C ATOM 588 O LEU A 41 -6.625 -10.448 5.603 1.00 0.00 O ATOM 589 CB LEU A 41 -4.635 -10.170 3.135 1.00 0.00 C ATOM 590 CG LEU A 41 -5.982 -9.686 2.592 1.00 0.00 C ATOM 591 CD1 LEU A 41 -6.014 -8.156 2.568 1.00 0.00 C ATOM 592 CD2 LEU A 41 -6.175 -10.219 1.169 1.00 0.00 C ATOM 0 H LEU A 41 -2.515 -10.454 4.335 1.00 0.00 H new ATOM 0 HA LEU A 41 -4.804 -8.789 4.783 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -3.820 -9.701 2.584 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.539 -11.246 2.991 1.00 0.00 H new ATOM 0 HG LEU A 41 -6.782 -10.052 3.236 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -6.975 -7.818 2.181 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -5.876 -7.773 3.579 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -5.214 -7.785 1.927 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -7.133 -9.876 0.779 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -5.371 -9.852 0.531 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -6.158 -11.309 1.183 1.00 0.00 H new ATOM 604 N GLY A 42 -4.956 -11.855 5.863 1.00 0.00 N ATOM 605 CA GLY A 42 -5.802 -12.817 6.621 1.00 0.00 C ATOM 606 C GLY A 42 -6.093 -13.999 5.702 1.00 0.00 C ATOM 607 O GLY A 42 -6.642 -15.006 6.103 1.00 0.00 O ATOM 0 H GLY A 42 -3.986 -12.144 5.733 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -5.288 -13.150 7.523 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -6.730 -12.342 6.940 1.00 0.00 H new ATOM 611 N THR A 43 -5.703 -13.872 4.464 1.00 0.00 N ATOM 612 CA THR A 43 -5.915 -14.963 3.479 1.00 0.00 C ATOM 613 C THR A 43 -4.577 -15.269 2.805 1.00 0.00 C ATOM 614 O THR A 43 -3.601 -14.573 3.006 1.00 0.00 O ATOM 615 CB THR A 43 -6.932 -14.515 2.425 1.00 0.00 C ATOM 616 OG1 THR A 43 -6.304 -13.624 1.514 1.00 0.00 O ATOM 617 CG2 THR A 43 -8.103 -13.808 3.110 1.00 0.00 C ATOM 0 H THR A 43 -5.239 -13.044 4.090 1.00 0.00 H new ATOM 0 HA THR A 43 -6.296 -15.853 3.980 1.00 0.00 H new ATOM 0 HB THR A 43 -7.304 -15.385 1.885 1.00 0.00 H new ATOM 0 HG1 THR A 43 -6.952 -13.337 0.837 1.00 0.00 H new ATOM 0 HG21 THR A 43 -8.826 -13.490 2.359 1.00 0.00 H new ATOM 0 HG22 THR A 43 -8.583 -14.493 3.808 1.00 0.00 H new ATOM 0 HG23 THR A 43 -7.735 -12.937 3.652 1.00 0.00 H new ATOM 625 N TYR A 44 -4.514 -16.300 2.013 1.00 0.00 N ATOM 626 CA TYR A 44 -3.229 -16.635 1.339 1.00 0.00 C ATOM 627 C TYR A 44 -2.622 -15.363 0.737 1.00 0.00 C ATOM 628 O TYR A 44 -1.477 -15.342 0.334 1.00 0.00 O ATOM 629 CB TYR A 44 -3.492 -17.647 0.224 1.00 0.00 C ATOM 630 CG TYR A 44 -4.108 -16.940 -0.959 1.00 0.00 C ATOM 631 CD1 TYR A 44 -5.485 -16.689 -0.985 1.00 0.00 C ATOM 632 CD2 TYR A 44 -3.303 -16.536 -2.031 1.00 0.00 C ATOM 633 CE1 TYR A 44 -6.058 -16.034 -2.082 1.00 0.00 C ATOM 634 CE2 TYR A 44 -3.875 -15.881 -3.129 1.00 0.00 C ATOM 635 CZ TYR A 44 -5.253 -15.630 -3.154 1.00 0.00 C ATOM 636 OH TYR A 44 -5.816 -14.985 -4.235 1.00 0.00 O ATOM 0 H TYR A 44 -5.293 -16.924 1.803 1.00 0.00 H new ATOM 0 HA TYR A 44 -2.536 -17.061 2.065 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -2.560 -18.130 -0.071 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -4.159 -18.432 0.580 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -6.106 -17.001 -0.158 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -2.241 -16.729 -2.011 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -7.120 -15.841 -2.101 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -3.254 -15.570 -3.956 1.00 0.00 H new ATOM 0 HH TYR A 44 -5.118 -14.773 -4.889 1.00 0.00 H new ATOM 646 N GLY A 45 -3.384 -14.303 0.670 1.00 0.00 N ATOM 647 CA GLY A 45 -2.852 -13.035 0.088 1.00 0.00 C ATOM 648 C GLY A 45 -2.164 -12.202 1.174 1.00 0.00 C ATOM 649 O GLY A 45 -2.055 -12.610 2.312 1.00 0.00 O ATOM 0 H GLY A 45 -4.351 -14.260 0.993 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -2.145 -13.261 -0.710 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -3.665 -12.463 -0.359 1.00 0.00 H new ATOM 653 N ASN A 46 -1.702 -11.030 0.820 1.00 0.00 N ATOM 654 CA ASN A 46 -1.021 -10.150 1.812 1.00 0.00 C ATOM 655 C ASN A 46 -1.454 -8.701 1.569 1.00 0.00 C ATOM 656 O ASN A 46 -2.006 -8.383 0.534 1.00 0.00 O ATOM 657 CB ASN A 46 0.496 -10.269 1.641 1.00 0.00 C ATOM 658 CG ASN A 46 1.195 -9.740 2.894 1.00 0.00 C ATOM 659 OD1 ASN A 46 0.640 -9.778 3.972 1.00 0.00 O ATOM 660 ND2 ASN A 46 2.398 -9.244 2.800 1.00 0.00 N ATOM 0 H ASN A 46 -1.769 -10.644 -0.122 1.00 0.00 H new ATOM 0 HA ASN A 46 -1.293 -10.451 2.824 1.00 0.00 H new ATOM 0 HB2 ASN A 46 0.773 -11.309 1.470 1.00 0.00 H new ATOM 0 HB3 ASN A 46 0.819 -9.705 0.766 1.00 0.00 H new ATOM 0 HD21 ASN A 46 2.870 -8.889 3.632 1.00 0.00 H new ATOM 0 HD22 ASN A 46 2.867 -9.211 1.895 1.00 0.00 H new ATOM 667 N GLY A 47 -1.221 -7.817 2.506 1.00 0.00 N ATOM 668 CA GLY A 47 -1.638 -6.397 2.297 1.00 0.00 C ATOM 669 C GLY A 47 -0.573 -5.439 2.838 1.00 0.00 C ATOM 670 O GLY A 47 0.220 -5.787 3.691 1.00 0.00 O ATOM 0 H GLY A 47 -0.765 -8.014 3.397 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -1.797 -6.211 1.235 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -2.589 -6.214 2.798 1.00 0.00 H new ATOM 674 N CYS A 48 -0.564 -4.224 2.351 1.00 0.00 N ATOM 675 CA CYS A 48 0.429 -3.225 2.830 1.00 0.00 C ATOM 676 C CYS A 48 -0.277 -2.189 3.709 1.00 0.00 C ATOM 677 O CYS A 48 -1.458 -1.945 3.564 1.00 0.00 O ATOM 678 CB CYS A 48 1.074 -2.521 1.633 1.00 0.00 C ATOM 679 SG CYS A 48 2.742 -3.175 1.368 1.00 0.00 S ATOM 0 H CYS A 48 -1.208 -3.882 1.637 1.00 0.00 H new ATOM 0 HA CYS A 48 1.201 -3.733 3.408 1.00 0.00 H new ATOM 0 HB2 CYS A 48 0.468 -2.672 0.740 1.00 0.00 H new ATOM 0 HB3 CYS A 48 1.118 -1.447 1.811 1.00 0.00 H new ATOM 684 N TRP A 49 0.437 -1.580 4.619 1.00 0.00 N ATOM 685 CA TRP A 49 -0.187 -0.563 5.509 1.00 0.00 C ATOM 686 C TRP A 49 0.611 0.741 5.423 1.00 0.00 C ATOM 687 O TRP A 49 1.817 0.744 5.566 1.00 0.00 O ATOM 688 CB TRP A 49 -0.167 -1.081 6.949 1.00 0.00 C ATOM 689 CG TRP A 49 -1.303 -0.487 7.716 1.00 0.00 C ATOM 690 CD1 TRP A 49 -1.304 0.744 8.274 1.00 0.00 C ATOM 691 CD2 TRP A 49 -2.597 -1.079 8.026 1.00 0.00 C ATOM 692 NE1 TRP A 49 -2.520 0.949 8.902 1.00 0.00 N ATOM 693 CE2 TRP A 49 -3.351 -0.146 8.777 1.00 0.00 C ATOM 694 CE3 TRP A 49 -3.185 -2.322 7.729 1.00 0.00 C ATOM 695 CZ2 TRP A 49 -4.643 -0.436 9.219 1.00 0.00 C ATOM 696 CZ3 TRP A 49 -4.485 -2.617 8.173 1.00 0.00 C ATOM 697 CH2 TRP A 49 -5.212 -1.677 8.914 1.00 0.00 C ATOM 0 H TRP A 49 1.430 -1.746 4.783 1.00 0.00 H new ATOM 0 HA TRP A 49 -1.216 -0.379 5.199 1.00 0.00 H new ATOM 0 HB2 TRP A 49 -0.241 -2.168 6.955 1.00 0.00 H new ATOM 0 HB3 TRP A 49 0.779 -0.823 7.425 1.00 0.00 H new ATOM 0 HD1 TRP A 49 -0.489 1.452 8.236 1.00 0.00 H new ATOM 0 HE1 TRP A 49 -2.771 1.805 9.397 1.00 0.00 H new ATOM 0 HE3 TRP A 49 -2.634 -3.054 7.157 1.00 0.00 H new ATOM 0 HZ2 TRP A 49 -5.199 0.292 9.792 1.00 0.00 H new ATOM 0 HZ3 TRP A 49 -4.927 -3.575 7.941 1.00 0.00 H new ATOM 0 HH2 TRP A 49 -6.212 -1.910 9.250 1.00 0.00 H new ATOM 708 N CYS A 50 -0.046 1.850 5.194 1.00 0.00 N ATOM 709 CA CYS A 50 0.690 3.147 5.105 1.00 0.00 C ATOM 710 C CYS A 50 -0.023 4.206 5.952 1.00 0.00 C ATOM 711 O CYS A 50 -1.223 4.377 5.867 1.00 0.00 O ATOM 712 CB CYS A 50 0.761 3.603 3.647 1.00 0.00 C ATOM 713 SG CYS A 50 2.282 4.552 3.394 1.00 0.00 S ATOM 0 H CYS A 50 -1.056 1.913 5.065 1.00 0.00 H new ATOM 0 HA CYS A 50 1.703 3.012 5.484 1.00 0.00 H new ATOM 0 HB2 CYS A 50 0.742 2.740 2.982 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -0.108 4.214 3.402 1.00 0.00 H new ATOM 718 N ILE A 51 0.712 4.909 6.778 1.00 0.00 N ATOM 719 CA ILE A 51 0.088 5.950 7.647 1.00 0.00 C ATOM 720 C ILE A 51 0.744 7.314 7.406 1.00 0.00 C ATOM 721 O ILE A 51 1.946 7.420 7.242 1.00 0.00 O ATOM 722 CB ILE A 51 0.266 5.549 9.111 1.00 0.00 C ATOM 723 CG1 ILE A 51 -0.381 4.181 9.339 1.00 0.00 C ATOM 724 CG2 ILE A 51 -0.406 6.587 10.011 1.00 0.00 C ATOM 725 CD1 ILE A 51 0.579 3.282 10.120 1.00 0.00 C ATOM 0 H ILE A 51 1.721 4.805 6.887 1.00 0.00 H new ATOM 0 HA ILE A 51 -0.972 6.027 7.406 1.00 0.00 H new ATOM 0 HB ILE A 51 1.328 5.498 9.350 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -1.315 4.297 9.889 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -0.629 3.721 8.382 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -0.279 6.300 11.055 1.00 0.00 H new ATOM 0 HG22 ILE A 51 0.050 7.563 9.844 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -1.469 6.639 9.776 1.00 0.00 H new ATOM 0 HD11 ILE A 51 0.116 2.308 10.281 1.00 0.00 H new ATOM 0 HD12 ILE A 51 1.502 3.156 9.553 1.00 0.00 H new ATOM 0 HD13 ILE A 51 0.805 3.740 11.083 1.00 0.00 H new ATOM 737 N ALA A 52 -0.044 8.359 7.393 1.00 0.00 N ATOM 738 CA ALA A 52 0.517 9.723 7.174 1.00 0.00 C ATOM 739 C ALA A 52 -0.467 10.774 7.695 1.00 0.00 C ATOM 740 O ALA A 52 -0.080 11.852 8.098 1.00 0.00 O ATOM 741 CB ALA A 52 0.746 9.952 5.681 1.00 0.00 C ATOM 0 H ALA A 52 -1.055 8.324 7.525 1.00 0.00 H new ATOM 0 HA ALA A 52 1.463 9.808 7.708 1.00 0.00 H new ATOM 0 HB1 ALA A 52 1.156 10.950 5.525 1.00 0.00 H new ATOM 0 HB2 ALA A 52 1.447 9.208 5.302 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -0.201 9.862 5.150 1.00 0.00 H new ATOM 747 N LEU A 53 -1.740 10.470 7.678 1.00 0.00 N ATOM 748 CA LEU A 53 -2.753 11.455 8.161 1.00 0.00 C ATOM 749 C LEU A 53 -3.684 10.783 9.180 1.00 0.00 C ATOM 750 O LEU A 53 -3.710 9.574 9.296 1.00 0.00 O ATOM 751 CB LEU A 53 -3.573 11.950 6.964 1.00 0.00 C ATOM 752 CG LEU A 53 -3.165 13.385 6.618 1.00 0.00 C ATOM 753 CD1 LEU A 53 -1.719 13.401 6.116 1.00 0.00 C ATOM 754 CD2 LEU A 53 -4.089 13.925 5.523 1.00 0.00 C ATOM 0 H LEU A 53 -2.121 9.582 7.350 1.00 0.00 H new ATOM 0 HA LEU A 53 -2.250 12.296 8.639 1.00 0.00 H new ATOM 0 HB2 LEU A 53 -3.411 11.298 6.105 1.00 0.00 H new ATOM 0 HB3 LEU A 53 -4.637 11.910 7.198 1.00 0.00 H new ATOM 0 HG LEU A 53 -3.246 14.010 7.508 1.00 0.00 H new ATOM 0 HD11 LEU A 53 -1.430 14.423 5.870 1.00 0.00 H new ATOM 0 HD12 LEU A 53 -1.060 13.015 6.893 1.00 0.00 H new ATOM 0 HD13 LEU A 53 -1.636 12.777 5.226 1.00 0.00 H new ATOM 0 HD21 LEU A 53 -3.801 14.946 5.275 1.00 0.00 H new ATOM 0 HD22 LEU A 53 -4.006 13.298 4.635 1.00 0.00 H new ATOM 0 HD23 LEU A 53 -5.119 13.915 5.879 1.00 0.00 H new ATOM 766 N PRO A 54 -4.450 11.559 9.915 1.00 0.00 N ATOM 767 CA PRO A 54 -5.398 11.020 10.935 1.00 0.00 C ATOM 768 C PRO A 54 -6.287 9.900 10.383 1.00 0.00 C ATOM 769 O PRO A 54 -7.110 9.357 11.091 1.00 0.00 O ATOM 770 CB PRO A 54 -6.256 12.226 11.319 1.00 0.00 C ATOM 771 CG PRO A 54 -5.424 13.424 11.011 1.00 0.00 C ATOM 772 CD PRO A 54 -4.494 13.035 9.861 1.00 0.00 C ATOM 0 HA PRO A 54 -4.862 10.576 11.774 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -7.188 12.240 10.754 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -6.524 12.196 12.375 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -6.053 14.269 10.730 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -4.850 13.731 11.885 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -4.876 13.387 8.903 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -3.502 13.468 9.987 1.00 0.00 H new ATOM 780 N ASP A 55 -6.128 9.566 9.124 1.00 0.00 N ATOM 781 CA ASP A 55 -6.954 8.487 8.491 1.00 0.00 C ATOM 782 C ASP A 55 -8.224 9.092 7.891 1.00 0.00 C ATOM 783 O ASP A 55 -9.318 8.614 8.117 1.00 0.00 O ATOM 784 CB ASP A 55 -7.342 7.421 9.523 1.00 0.00 C ATOM 785 CG ASP A 55 -7.602 6.093 8.810 1.00 0.00 C ATOM 786 OD1 ASP A 55 -7.898 6.128 7.626 1.00 0.00 O ATOM 787 OD2 ASP A 55 -7.508 5.066 9.459 1.00 0.00 O ATOM 0 H ASP A 55 -5.450 10.002 8.499 1.00 0.00 H new ATOM 0 HA ASP A 55 -6.360 8.018 7.707 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -6.545 7.302 10.257 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -8.233 7.734 10.068 1.00 0.00 H new ATOM 792 N ASN A 56 -8.086 10.135 7.118 1.00 0.00 N ATOM 793 CA ASN A 56 -9.280 10.764 6.492 1.00 0.00 C ATOM 794 C ASN A 56 -9.341 10.359 5.018 1.00 0.00 C ATOM 795 O ASN A 56 -8.359 10.436 4.306 1.00 0.00 O ATOM 796 CB ASN A 56 -9.174 12.286 6.602 1.00 0.00 C ATOM 797 CG ASN A 56 -9.203 12.697 8.076 1.00 0.00 C ATOM 798 OD1 ASN A 56 -9.617 11.931 8.923 1.00 0.00 O ATOM 799 ND2 ASN A 56 -8.779 13.882 8.419 1.00 0.00 N ATOM 0 H ASN A 56 -7.195 10.578 6.894 1.00 0.00 H new ATOM 0 HA ASN A 56 -10.183 10.430 7.003 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -8.251 12.631 6.136 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -9.998 12.758 6.066 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -8.795 14.166 9.399 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -8.431 14.525 7.708 1.00 0.00 H new ATOM 806 N VAL A 57 -10.480 9.925 4.553 1.00 0.00 N ATOM 807 CA VAL A 57 -10.585 9.513 3.124 1.00 0.00 C ATOM 808 C VAL A 57 -9.486 8.493 2.815 1.00 0.00 C ATOM 809 O VAL A 57 -8.564 8.769 2.074 1.00 0.00 O ATOM 810 CB VAL A 57 -10.412 10.739 2.225 1.00 0.00 C ATOM 811 CG1 VAL A 57 -10.389 10.298 0.761 1.00 0.00 C ATOM 812 CG2 VAL A 57 -11.579 11.703 2.448 1.00 0.00 C ATOM 0 H VAL A 57 -11.338 9.838 5.097 1.00 0.00 H new ATOM 0 HA VAL A 57 -11.562 9.067 2.941 1.00 0.00 H new ATOM 0 HB VAL A 57 -9.475 11.239 2.469 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -10.266 11.171 0.120 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -9.559 9.610 0.601 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -11.326 9.798 0.517 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -11.457 12.577 1.808 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -12.516 11.203 2.204 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -11.597 12.017 3.492 1.00 0.00 H new ATOM 822 N PRO A 58 -9.581 7.324 3.392 1.00 0.00 N ATOM 823 CA PRO A 58 -8.575 6.240 3.191 1.00 0.00 C ATOM 824 C PRO A 58 -8.717 5.555 1.829 1.00 0.00 C ATOM 825 O PRO A 58 -7.841 5.638 0.991 1.00 0.00 O ATOM 826 CB PRO A 58 -8.883 5.254 4.317 1.00 0.00 C ATOM 827 CG PRO A 58 -10.332 5.446 4.622 1.00 0.00 C ATOM 828 CD PRO A 58 -10.662 6.905 4.300 1.00 0.00 C ATOM 0 HA PRO A 58 -7.556 6.626 3.210 1.00 0.00 H new ATOM 0 HB2 PRO A 58 -8.678 4.229 4.009 1.00 0.00 H new ATOM 0 HB3 PRO A 58 -8.267 5.453 5.194 1.00 0.00 H new ATOM 0 HG2 PRO A 58 -10.945 4.770 4.026 1.00 0.00 H new ATOM 0 HG3 PRO A 58 -10.539 5.225 5.669 1.00 0.00 H new ATOM 0 HD2 PRO A 58 -11.639 6.998 3.826 1.00 0.00 H new ATOM 0 HD3 PRO A 58 -10.685 7.517 5.202 1.00 0.00 H new ATOM 836 N ILE A 59 -9.813 4.878 1.606 1.00 0.00 N ATOM 837 CA ILE A 59 -10.013 4.188 0.302 1.00 0.00 C ATOM 838 C ILE A 59 -11.208 4.808 -0.423 1.00 0.00 C ATOM 839 O ILE A 59 -12.301 4.869 0.102 1.00 0.00 O ATOM 840 CB ILE A 59 -10.287 2.702 0.550 1.00 0.00 C ATOM 841 CG1 ILE A 59 -9.132 2.094 1.350 1.00 0.00 C ATOM 842 CG2 ILE A 59 -10.414 1.977 -0.790 1.00 0.00 C ATOM 843 CD1 ILE A 59 -9.465 0.643 1.705 1.00 0.00 C ATOM 0 H ILE A 59 -10.578 4.774 2.273 1.00 0.00 H new ATOM 0 HA ILE A 59 -9.117 4.298 -0.309 1.00 0.00 H new ATOM 0 HB ILE A 59 -11.214 2.594 1.113 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -8.211 2.135 0.768 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -8.961 2.672 2.258 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -10.609 0.919 -0.614 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -11.237 2.408 -1.360 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -9.487 2.086 -1.352 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -8.643 0.210 2.275 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -10.376 0.615 2.303 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -9.614 0.070 0.790 1.00 0.00 H new ATOM 855 N ARG A 60 -11.005 5.260 -1.632 1.00 0.00 N ATOM 856 CA ARG A 60 -12.123 5.870 -2.405 1.00 0.00 C ATOM 857 C ARG A 60 -12.327 5.070 -3.691 1.00 0.00 C ATOM 858 O ARG A 60 -13.200 5.357 -4.485 1.00 0.00 O ATOM 859 CB ARG A 60 -11.772 7.317 -2.762 1.00 0.00 C ATOM 860 CG ARG A 60 -10.963 7.944 -1.626 1.00 0.00 C ATOM 861 CD ARG A 60 -9.469 7.786 -1.918 1.00 0.00 C ATOM 862 NE ARG A 60 -8.679 8.310 -0.770 1.00 0.00 N ATOM 863 CZ ARG A 60 -7.416 8.600 -0.924 1.00 0.00 C ATOM 864 NH1 ARG A 60 -6.846 8.433 -2.086 1.00 0.00 N ATOM 865 NH2 ARG A 60 -6.724 9.059 0.083 1.00 0.00 N ATOM 0 H ARG A 60 -10.109 5.232 -2.118 1.00 0.00 H new ATOM 0 HA ARG A 60 -13.034 5.857 -1.807 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -11.199 7.345 -3.689 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -12.683 7.891 -2.933 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -11.215 9.000 -1.525 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -11.212 7.464 -0.679 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -9.230 6.736 -2.088 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -9.207 8.324 -2.829 1.00 0.00 H new ATOM 0 HE ARG A 60 -9.125 8.442 0.138 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -7.388 8.076 -2.873 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -5.859 8.659 -2.207 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -7.170 9.191 0.991 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -5.737 9.286 -0.038 1.00 0.00 H new ATOM 879 N ILE A 61 -11.516 4.070 -3.900 1.00 0.00 N ATOM 880 CA ILE A 61 -11.643 3.246 -5.133 1.00 0.00 C ATOM 881 C ILE A 61 -12.941 2.428 -5.072 1.00 0.00 C ATOM 882 O ILE A 61 -13.394 2.059 -4.006 1.00 0.00 O ATOM 883 CB ILE A 61 -10.435 2.307 -5.221 1.00 0.00 C ATOM 884 CG1 ILE A 61 -10.630 1.130 -4.259 1.00 0.00 C ATOM 885 CG2 ILE A 61 -9.169 3.078 -4.837 1.00 0.00 C ATOM 886 CD1 ILE A 61 -9.273 0.669 -3.723 1.00 0.00 C ATOM 0 H ILE A 61 -10.768 3.788 -3.267 1.00 0.00 H new ATOM 0 HA ILE A 61 -11.674 3.888 -6.013 1.00 0.00 H new ATOM 0 HB ILE A 61 -10.339 1.928 -6.239 1.00 0.00 H new ATOM 0 HG12 ILE A 61 -11.276 1.427 -3.433 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -11.127 0.307 -4.773 1.00 0.00 H new ATOM 0 HG21 ILE A 61 -8.306 2.414 -4.898 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -9.032 3.916 -5.521 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -9.267 3.454 -3.818 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -9.417 -0.168 -3.040 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -8.641 0.354 -4.554 1.00 0.00 H new ATOM 0 HD13 ILE A 61 -8.793 1.492 -3.193 1.00 0.00 H new ATOM 898 N PRO A 62 -13.542 2.148 -6.205 1.00 0.00 N ATOM 899 CA PRO A 62 -14.812 1.364 -6.269 1.00 0.00 C ATOM 900 C PRO A 62 -14.667 -0.022 -5.635 1.00 0.00 C ATOM 901 O PRO A 62 -15.563 -0.840 -5.693 1.00 0.00 O ATOM 902 CB PRO A 62 -15.117 1.239 -7.766 1.00 0.00 C ATOM 903 CG PRO A 62 -13.857 1.614 -8.478 1.00 0.00 C ATOM 904 CD PRO A 62 -13.086 2.544 -7.545 1.00 0.00 C ATOM 0 HA PRO A 62 -15.609 1.858 -5.714 1.00 0.00 H new ATOM 0 HB2 PRO A 62 -15.420 0.223 -8.019 1.00 0.00 H new ATOM 0 HB3 PRO A 62 -15.937 1.897 -8.053 1.00 0.00 H new ATOM 0 HG2 PRO A 62 -13.268 0.728 -8.715 1.00 0.00 H new ATOM 0 HG3 PRO A 62 -14.079 2.111 -9.422 1.00 0.00 H new ATOM 0 HD2 PRO A 62 -12.009 2.419 -7.655 1.00 0.00 H new ATOM 0 HD3 PRO A 62 -13.308 3.591 -7.750 1.00 0.00 H new ATOM 912 N GLY A 63 -13.543 -0.293 -5.032 1.00 0.00 N ATOM 913 CA GLY A 63 -13.339 -1.624 -4.397 1.00 0.00 C ATOM 914 C GLY A 63 -12.507 -2.513 -5.323 1.00 0.00 C ATOM 915 O GLY A 63 -12.335 -3.691 -5.077 1.00 0.00 O ATOM 0 H GLY A 63 -12.756 0.351 -4.952 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -12.834 -1.507 -3.438 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -14.302 -2.093 -4.195 1.00 0.00 H new ATOM 919 N LYS A 64 -11.985 -1.961 -6.385 1.00 0.00 N ATOM 920 CA LYS A 64 -11.162 -2.777 -7.319 1.00 0.00 C ATOM 921 C LYS A 64 -10.005 -3.413 -6.547 1.00 0.00 C ATOM 922 O LYS A 64 -9.624 -4.539 -6.796 1.00 0.00 O ATOM 923 CB LYS A 64 -10.600 -1.879 -8.422 1.00 0.00 C ATOM 924 CG LYS A 64 -9.926 -2.743 -9.490 1.00 0.00 C ATOM 925 CD LYS A 64 -9.043 -1.862 -10.378 1.00 0.00 C ATOM 926 CE LYS A 64 -9.917 -0.901 -11.187 1.00 0.00 C ATOM 927 NZ LYS A 64 -9.753 0.482 -10.658 1.00 0.00 N ATOM 0 H LYS A 64 -12.094 -0.981 -6.645 1.00 0.00 H new ATOM 0 HA LYS A 64 -11.781 -3.556 -7.764 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -11.400 -1.289 -8.868 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -9.882 -1.175 -8.002 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -9.325 -3.520 -9.018 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -10.680 -3.247 -10.095 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -8.340 -1.299 -9.764 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -8.452 -2.484 -11.050 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -9.636 -0.935 -12.240 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -10.962 -1.204 -11.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -10.346 1.136 -11.207 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -10.041 0.508 -9.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -8.756 0.768 -10.738 1.00 0.00 H new ATOM 941 N CYS A 65 -9.449 -2.696 -5.611 1.00 0.00 N ATOM 942 CA CYS A 65 -8.318 -3.248 -4.814 1.00 0.00 C ATOM 943 C CYS A 65 -8.797 -3.562 -3.395 1.00 0.00 C ATOM 944 O CYS A 65 -9.788 -3.032 -2.932 1.00 0.00 O ATOM 945 CB CYS A 65 -7.187 -2.221 -4.755 1.00 0.00 C ATOM 946 SG CYS A 65 -5.762 -2.850 -5.673 1.00 0.00 S ATOM 0 H CYS A 65 -9.730 -1.748 -5.363 1.00 0.00 H new ATOM 0 HA CYS A 65 -7.955 -4.162 -5.284 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -7.518 -1.273 -5.179 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -6.910 -2.027 -3.719 1.00 0.00 H new ATOM 951 N HIS A 66 -8.102 -4.422 -2.702 1.00 0.00 N ATOM 952 CA HIS A 66 -8.519 -4.771 -1.314 1.00 0.00 C ATOM 953 C HIS A 66 -7.375 -5.501 -0.607 1.00 0.00 C ATOM 954 O HIS A 66 -6.549 -4.830 -0.010 1.00 0.00 O ATOM 955 CB HIS A 66 -9.750 -5.679 -1.365 1.00 0.00 C ATOM 956 CG HIS A 66 -10.227 -5.956 0.034 1.00 0.00 C ATOM 957 ND1 HIS A 66 -10.735 -4.958 0.854 1.00 0.00 N ATOM 958 CD2 HIS A 66 -10.282 -7.113 0.773 1.00 0.00 C ATOM 959 CE1 HIS A 66 -11.070 -5.528 2.027 1.00 0.00 C ATOM 960 NE2 HIS A 66 -10.814 -6.837 2.027 1.00 0.00 N ATOM 961 OXT HIS A 66 -7.343 -6.718 -0.675 1.00 0.00 O ATOM 0 H HIS A 66 -7.264 -4.898 -3.036 1.00 0.00 H new ATOM 0 HA HIS A 66 -8.762 -3.860 -0.767 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -10.542 -5.203 -1.943 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -9.505 -6.614 -1.869 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -9.961 -8.086 0.432 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -11.493 -4.992 2.864 1.00 0.00 H new ATOM 0 HE2 HIS A 66 -10.975 -7.497 2.788 1.00 0.00 H new TER 970 HIS A 66