USER MOD reduce.3.24.130724 H: found=0, std=0, add=325, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 326 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 11 THR OG1 : rot 69:sc= 0.869 USER MOD Set 1.2: A 16 TYR OH : rot 180:sc= 0.707 USER MOD Single : A 5 THR OG1 : rot 125:sc= 0.185 USER MOD Single : A 6 ASN : amide:sc= 0.664 K(o=0.66,f=-9.2!) USER MOD Single : A 12 LYS NZ :NH3+ 166:sc= 1.23 (180deg=0.68) USER MOD Single : A 15 LYS NZ :NH3+ 170:sc= 1.17 (180deg=1.01) USER MOD Single : A 18 SER OG : rot 107:sc= 1.19 USER MOD Single : A 22 THR OG1 : rot 180:sc=-0.00439 USER MOD Single : A 29 SER OG : rot -39:sc= -0.278 USER MOD Single : A 33 ASN : amide:sc= -0.176 K(o=-0.18,f=-4.9!) USER MOD Single : A 35 LYS NZ :NH3+ 140:sc= 1.8 (180deg=0.941) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.0593 USER MOD Single : A 40 ASN :FLIP amide:sc= -0.396 F(o=-0.9,f=-0.4) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 39 N ILE A 3 -6.440 -2.302 10.447 1.00 0.00 N ATOM 40 CA ILE A 3 -5.552 -2.630 9.354 1.00 0.00 C ATOM 41 C ILE A 3 -6.267 -2.356 8.014 1.00 0.00 C ATOM 42 O ILE A 3 -6.845 -3.240 7.370 1.00 0.00 O ATOM 43 CB ILE A 3 -4.976 -4.083 9.453 1.00 0.00 C ATOM 44 CG1 ILE A 3 -4.050 -4.400 8.255 1.00 0.00 C ATOM 45 CG2 ILE A 3 -6.074 -5.129 9.627 1.00 0.00 C ATOM 46 CD1 ILE A 3 -3.484 -5.805 8.244 1.00 0.00 C ATOM 0 HA ILE A 3 -4.676 -1.984 9.415 1.00 0.00 H new ATOM 0 HB ILE A 3 -4.367 -4.130 10.356 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -4.607 -4.240 7.331 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -3.223 -3.690 8.255 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -5.625 -6.120 9.691 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -6.631 -4.923 10.541 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -6.751 -5.091 8.774 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -2.848 -5.934 7.368 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -2.896 -5.967 9.147 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -4.301 -6.526 8.209 1.00 0.00 H new ATOM 58 N CYS A 4 -6.242 -1.118 7.631 1.00 0.00 N ATOM 59 CA CYS A 4 -6.915 -0.653 6.487 1.00 0.00 C ATOM 60 C CYS A 4 -5.960 0.044 5.545 1.00 0.00 C ATOM 61 O CYS A 4 -6.237 1.125 5.024 1.00 0.00 O ATOM 62 CB CYS A 4 -8.050 0.262 6.905 1.00 0.00 C ATOM 63 SG CYS A 4 -9.462 -0.591 7.705 1.00 0.00 S ATOM 0 H CYS A 4 -5.732 -0.389 8.131 1.00 0.00 H new ATOM 0 HA CYS A 4 -7.334 -1.502 5.948 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.660 1.013 7.592 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -8.414 0.793 6.025 1.00 0.00 H new ATOM 68 N THR A 5 -4.828 -0.561 5.370 1.00 0.00 N ATOM 69 CA THR A 5 -3.855 -0.125 4.417 1.00 0.00 C ATOM 70 C THR A 5 -4.343 -0.598 3.052 1.00 0.00 C ATOM 71 O THR A 5 -5.009 -1.627 2.985 1.00 0.00 O ATOM 72 CB THR A 5 -2.506 -0.772 4.764 1.00 0.00 C ATOM 73 OG1 THR A 5 -2.702 -1.708 5.869 1.00 0.00 O ATOM 74 CG2 THR A 5 -1.496 0.292 5.180 1.00 0.00 C ATOM 0 H THR A 5 -4.548 -1.389 5.896 1.00 0.00 H new ATOM 0 HA THR A 5 -3.727 0.958 4.420 1.00 0.00 H new ATOM 0 HB THR A 5 -2.124 -1.295 3.887 1.00 0.00 H new ATOM 0 HG1 THR A 5 -2.365 -2.592 5.613 1.00 0.00 H new ATOM 0 HG21 THR A 5 -0.546 -0.183 5.423 1.00 0.00 H new ATOM 0 HG22 THR A 5 -1.351 0.996 4.361 1.00 0.00 H new ATOM 0 HG23 THR A 5 -1.869 0.825 6.055 1.00 0.00 H new ATOM 82 N ASN A 6 -4.058 0.118 1.986 1.00 0.00 N ATOM 83 CA ASN A 6 -4.625 -0.275 0.702 1.00 0.00 C ATOM 84 C ASN A 6 -3.590 -0.398 -0.406 1.00 0.00 C ATOM 85 O ASN A 6 -2.635 0.367 -0.479 1.00 0.00 O ATOM 86 CB ASN A 6 -5.789 0.660 0.278 1.00 0.00 C ATOM 87 CG ASN A 6 -5.357 1.994 -0.317 1.00 0.00 C ATOM 88 OD1 ASN A 6 -5.158 2.108 -1.520 1.00 0.00 O ATOM 89 ND2 ASN A 6 -5.275 3.015 0.492 1.00 0.00 N ATOM 0 H ASN A 6 -3.461 0.945 1.972 1.00 0.00 H new ATOM 0 HA ASN A 6 -5.029 -1.276 0.855 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -6.408 0.137 -0.451 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -6.416 0.853 1.149 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -5.040 3.938 0.126 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -5.446 2.890 1.490 1.00 0.00 H new ATOM 96 N CYS A 7 -3.799 -1.379 -1.254 1.00 0.00 N ATOM 97 CA CYS A 7 -2.964 -1.645 -2.418 1.00 0.00 C ATOM 98 C CYS A 7 -3.652 -1.043 -3.668 1.00 0.00 C ATOM 99 O CYS A 7 -3.270 -1.287 -4.809 1.00 0.00 O ATOM 100 CB CYS A 7 -2.808 -3.182 -2.540 1.00 0.00 C ATOM 101 SG CYS A 7 -1.828 -3.821 -3.958 1.00 0.00 S ATOM 0 H CYS A 7 -4.574 -2.035 -1.156 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.977 -1.192 -2.324 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.350 -3.548 -1.621 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.805 -3.619 -2.595 1.00 0.00 H new ATOM 106 N CYS A 8 -4.643 -0.221 -3.418 1.00 0.00 N ATOM 107 CA CYS A 8 -5.461 0.372 -4.460 1.00 0.00 C ATOM 108 C CYS A 8 -4.795 1.645 -4.978 1.00 0.00 C ATOM 109 O CYS A 8 -4.337 1.700 -6.122 1.00 0.00 O ATOM 110 CB CYS A 8 -6.871 0.646 -3.885 1.00 0.00 C ATOM 111 SG CYS A 8 -8.177 1.075 -5.084 1.00 0.00 S ATOM 0 H CYS A 8 -4.911 0.061 -2.475 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.561 -0.307 -5.307 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -7.192 -0.239 -3.335 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.792 1.459 -3.163 1.00 0.00 H new ATOM 116 N ALA A 9 -4.784 2.666 -4.164 1.00 0.00 N ATOM 117 CA ALA A 9 -4.103 3.886 -4.487 1.00 0.00 C ATOM 118 C ALA A 9 -2.692 3.805 -3.929 1.00 0.00 C ATOM 119 O ALA A 9 -1.708 3.615 -4.667 1.00 0.00 O ATOM 120 CB ALA A 9 -4.855 5.088 -3.928 1.00 0.00 C ATOM 0 H ALA A 9 -5.249 2.673 -3.256 1.00 0.00 H new ATOM 0 HA ALA A 9 -4.058 4.016 -5.568 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.321 6.003 -4.185 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -5.857 5.121 -4.355 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -4.925 5.001 -2.844 1.00 0.00 H new ATOM 126 N GLY A 10 -2.609 3.887 -2.614 1.00 0.00 N ATOM 127 CA GLY A 10 -1.366 3.826 -1.940 1.00 0.00 C ATOM 128 C GLY A 10 -0.544 5.079 -2.124 1.00 0.00 C ATOM 129 O GLY A 10 -1.077 6.145 -2.429 1.00 0.00 O ATOM 0 H GLY A 10 -3.415 3.998 -1.999 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.541 3.664 -0.876 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.801 2.968 -2.305 1.00 0.00 H new ATOM 133 N THR A 11 0.738 4.959 -1.903 1.00 0.00 N ATOM 134 CA THR A 11 1.656 6.042 -2.079 1.00 0.00 C ATOM 135 C THR A 11 2.720 5.632 -3.087 1.00 0.00 C ATOM 136 O THR A 11 3.639 4.862 -2.747 1.00 0.00 O ATOM 137 CB THR A 11 2.337 6.405 -0.740 1.00 0.00 C ATOM 138 OG1 THR A 11 1.382 6.299 0.334 1.00 0.00 O ATOM 139 CG2 THR A 11 2.892 7.823 -0.786 1.00 0.00 C ATOM 0 H THR A 11 1.176 4.092 -1.591 1.00 0.00 H new ATOM 0 HA THR A 11 1.108 6.913 -2.439 1.00 0.00 H new ATOM 0 HB THR A 11 3.161 5.711 -0.571 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.151 5.357 0.475 1.00 0.00 H new ATOM 0 HG21 THR A 11 3.367 8.059 0.166 1.00 0.00 H new ATOM 0 HG22 THR A 11 3.627 7.900 -1.587 1.00 0.00 H new ATOM 0 HG23 THR A 11 2.079 8.526 -0.970 1.00 0.00 H new ATOM 147 N LYS A 12 2.527 6.055 -4.337 1.00 0.00 N ATOM 148 CA LYS A 12 3.485 5.853 -5.429 1.00 0.00 C ATOM 149 C LYS A 12 4.930 6.053 -4.971 1.00 0.00 C ATOM 150 O LYS A 12 5.291 7.104 -4.426 1.00 0.00 O ATOM 151 CB LYS A 12 3.157 6.792 -6.610 1.00 0.00 C ATOM 152 CG LYS A 12 4.186 6.793 -7.736 1.00 0.00 C ATOM 153 CD LYS A 12 4.941 8.116 -7.797 1.00 0.00 C ATOM 154 CE LYS A 12 4.180 9.170 -8.587 1.00 0.00 C ATOM 155 NZ LYS A 12 4.647 10.542 -8.283 1.00 0.00 N ATOM 0 H LYS A 12 1.687 6.556 -4.626 1.00 0.00 H new ATOM 0 HA LYS A 12 3.391 4.818 -5.759 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.189 6.508 -7.023 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.056 7.808 -6.230 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.892 5.976 -7.587 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.686 6.613 -8.688 1.00 0.00 H new ATOM 0 HD2 LYS A 12 5.118 8.479 -6.785 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.918 7.955 -8.254 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.296 8.976 -9.653 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.116 9.092 -8.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.280 11.200 -9.000 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.303 10.826 -7.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.687 10.565 -8.292 1.00 0.00 H new ATOM 169 N GLY A 13 5.723 5.032 -5.152 1.00 0.00 N ATOM 170 CA GLY A 13 7.112 5.095 -4.798 1.00 0.00 C ATOM 171 C GLY A 13 7.458 4.091 -3.735 1.00 0.00 C ATOM 172 O GLY A 13 8.486 3.423 -3.817 1.00 0.00 O ATOM 0 H GLY A 13 5.426 4.139 -5.546 1.00 0.00 H new ATOM 0 HA2 GLY A 13 7.722 4.914 -5.683 1.00 0.00 H new ATOM 0 HA3 GLY A 13 7.353 6.098 -4.445 1.00 0.00 H new ATOM 176 N CYS A 14 6.592 3.966 -2.757 1.00 0.00 N ATOM 177 CA CYS A 14 6.813 3.055 -1.655 1.00 0.00 C ATOM 178 C CYS A 14 6.237 1.691 -1.993 1.00 0.00 C ATOM 179 O CYS A 14 5.230 1.593 -2.698 1.00 0.00 O ATOM 180 CB CYS A 14 6.199 3.615 -0.369 1.00 0.00 C ATOM 181 SG CYS A 14 6.862 5.255 0.109 1.00 0.00 S ATOM 0 H CYS A 14 5.718 4.489 -2.701 1.00 0.00 H new ATOM 0 HA CYS A 14 7.885 2.943 -1.489 1.00 0.00 H new ATOM 0 HB2 CYS A 14 5.119 3.692 -0.496 1.00 0.00 H new ATOM 0 HB3 CYS A 14 6.375 2.911 0.444 1.00 0.00 H new ATOM 186 N LYS A 15 6.857 0.657 -1.501 1.00 0.00 N ATOM 187 CA LYS A 15 6.475 -0.686 -1.825 1.00 0.00 C ATOM 188 C LYS A 15 5.582 -1.236 -0.733 1.00 0.00 C ATOM 189 O LYS A 15 5.997 -1.376 0.411 1.00 0.00 O ATOM 190 CB LYS A 15 7.730 -1.552 -1.991 1.00 0.00 C ATOM 191 CG LYS A 15 8.868 -0.845 -2.730 1.00 0.00 C ATOM 192 CD LYS A 15 10.051 -1.763 -2.959 1.00 0.00 C ATOM 193 CE LYS A 15 9.819 -2.684 -4.140 1.00 0.00 C ATOM 194 NZ LYS A 15 9.881 -1.962 -5.431 1.00 0.00 N ATOM 0 H LYS A 15 7.647 0.723 -0.859 1.00 0.00 H new ATOM 0 HA LYS A 15 5.921 -0.696 -2.764 1.00 0.00 H new ATOM 0 HB2 LYS A 15 8.083 -1.859 -1.006 1.00 0.00 H new ATOM 0 HB3 LYS A 15 7.466 -2.460 -2.532 1.00 0.00 H new ATOM 0 HG2 LYS A 15 8.504 -0.476 -3.689 1.00 0.00 H new ATOM 0 HG3 LYS A 15 9.189 0.024 -2.156 1.00 0.00 H new ATOM 0 HD2 LYS A 15 10.947 -1.167 -3.132 1.00 0.00 H new ATOM 0 HD3 LYS A 15 10.231 -2.357 -2.063 1.00 0.00 H new ATOM 0 HE2 LYS A 15 10.567 -3.477 -4.133 1.00 0.00 H new ATOM 0 HE3 LYS A 15 8.845 -3.163 -4.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 9.887 -2.648 -6.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 9.052 -1.341 -5.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 10.748 -1.389 -5.467 1.00 0.00 H new ATOM 208 N TYR A 16 4.367 -1.527 -1.082 1.00 0.00 N ATOM 209 CA TYR A 16 3.400 -2.032 -0.153 1.00 0.00 C ATOM 210 C TYR A 16 3.677 -3.496 0.092 1.00 0.00 C ATOM 211 O TYR A 16 3.605 -4.343 -0.818 1.00 0.00 O ATOM 212 CB TYR A 16 1.980 -1.738 -0.644 1.00 0.00 C ATOM 213 CG TYR A 16 1.573 -0.305 -0.351 1.00 0.00 C ATOM 214 CD1 TYR A 16 2.261 0.767 -0.905 1.00 0.00 C ATOM 215 CD2 TYR A 16 0.539 -0.029 0.517 1.00 0.00 C ATOM 216 CE1 TYR A 16 1.917 2.061 -0.601 1.00 0.00 C ATOM 217 CE2 TYR A 16 0.194 1.259 0.832 1.00 0.00 C ATOM 218 CZ TYR A 16 0.882 2.299 0.274 1.00 0.00 C ATOM 219 OH TYR A 16 0.540 3.592 0.593 1.00 0.00 O ATOM 0 H TYR A 16 4.013 -1.420 -2.032 1.00 0.00 H new ATOM 0 HA TYR A 16 3.482 -1.525 0.809 1.00 0.00 H new ATOM 0 HB2 TYR A 16 1.920 -1.922 -1.717 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.280 -2.421 -0.164 1.00 0.00 H new ATOM 0 HD1 TYR A 16 3.079 0.580 -1.585 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -0.012 -0.846 0.959 1.00 0.00 H new ATOM 0 HE1 TYR A 16 2.455 2.886 -1.045 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -0.618 1.451 1.518 1.00 0.00 H new ATOM 0 HH TYR A 16 -0.211 3.586 1.222 1.00 0.00 H new ATOM 229 N PHE A 17 4.014 -3.779 1.305 1.00 0.00 N ATOM 230 CA PHE A 17 4.584 -5.020 1.668 1.00 0.00 C ATOM 231 C PHE A 17 3.973 -5.592 2.940 1.00 0.00 C ATOM 232 O PHE A 17 3.478 -4.871 3.815 1.00 0.00 O ATOM 233 CB PHE A 17 6.106 -4.756 1.731 1.00 0.00 C ATOM 234 CG PHE A 17 6.960 -5.498 2.701 1.00 0.00 C ATOM 235 CD1 PHE A 17 7.132 -4.999 3.978 1.00 0.00 C ATOM 236 CD2 PHE A 17 7.653 -6.630 2.329 1.00 0.00 C ATOM 237 CE1 PHE A 17 7.962 -5.616 4.873 1.00 0.00 C ATOM 238 CE2 PHE A 17 8.501 -7.251 3.221 1.00 0.00 C ATOM 239 CZ PHE A 17 8.653 -6.743 4.498 1.00 0.00 C ATOM 0 H PHE A 17 3.895 -3.134 2.086 1.00 0.00 H new ATOM 0 HA PHE A 17 4.374 -5.807 0.944 1.00 0.00 H new ATOM 0 HB2 PHE A 17 6.508 -4.947 0.736 1.00 0.00 H new ATOM 0 HB3 PHE A 17 6.241 -3.693 1.930 1.00 0.00 H new ATOM 0 HD1 PHE A 17 6.602 -4.106 4.275 1.00 0.00 H new ATOM 0 HD2 PHE A 17 7.531 -7.032 1.334 1.00 0.00 H new ATOM 0 HE1 PHE A 17 8.074 -5.219 5.871 1.00 0.00 H new ATOM 0 HE2 PHE A 17 9.046 -8.134 2.922 1.00 0.00 H new ATOM 0 HZ PHE A 17 9.314 -7.231 5.199 1.00 0.00 H new ATOM 249 N SER A 18 3.947 -6.880 2.993 1.00 0.00 N ATOM 250 CA SER A 18 3.447 -7.600 4.097 1.00 0.00 C ATOM 251 C SER A 18 4.652 -7.936 4.993 1.00 0.00 C ATOM 252 O SER A 18 5.683 -8.408 4.493 1.00 0.00 O ATOM 253 CB SER A 18 2.752 -8.847 3.558 1.00 0.00 C ATOM 254 OG SER A 18 1.543 -9.132 4.255 1.00 0.00 O ATOM 0 H SER A 18 4.287 -7.475 2.238 1.00 0.00 H new ATOM 0 HA SER A 18 2.720 -7.041 4.687 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.535 -8.711 2.498 1.00 0.00 H new ATOM 0 HB3 SER A 18 3.426 -9.700 3.639 1.00 0.00 H new ATOM 0 HG SER A 18 0.777 -8.910 3.686 1.00 0.00 H new ATOM 260 N ASP A 19 4.497 -7.718 6.300 1.00 0.00 N ATOM 261 CA ASP A 19 5.602 -7.754 7.303 1.00 0.00 C ATOM 262 C ASP A 19 6.394 -9.067 7.344 1.00 0.00 C ATOM 263 O ASP A 19 7.524 -9.087 7.812 1.00 0.00 O ATOM 264 CB ASP A 19 5.087 -7.402 8.717 1.00 0.00 C ATOM 265 CG ASP A 19 4.622 -8.603 9.528 1.00 0.00 C ATOM 266 OD1 ASP A 19 3.552 -9.172 9.221 1.00 0.00 O ATOM 267 OD2 ASP A 19 5.308 -8.982 10.501 1.00 0.00 O ATOM 0 H ASP A 19 3.590 -7.506 6.715 1.00 0.00 H new ATOM 0 HA ASP A 19 6.304 -6.993 6.963 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.881 -6.893 9.264 1.00 0.00 H new ATOM 0 HB3 ASP A 19 4.260 -6.697 8.626 1.00 0.00 H new ATOM 272 N ASP A 20 5.814 -10.134 6.842 1.00 0.00 N ATOM 273 CA ASP A 20 6.474 -11.445 6.825 1.00 0.00 C ATOM 274 C ASP A 20 7.547 -11.525 5.731 1.00 0.00 C ATOM 275 O ASP A 20 8.379 -12.442 5.722 1.00 0.00 O ATOM 276 CB ASP A 20 5.454 -12.567 6.618 1.00 0.00 C ATOM 277 CG ASP A 20 5.022 -12.710 5.175 1.00 0.00 C ATOM 278 OD1 ASP A 20 4.379 -11.783 4.632 1.00 0.00 O ATOM 279 OD2 ASP A 20 5.288 -13.746 4.558 1.00 0.00 O ATOM 0 H ASP A 20 4.879 -10.131 6.434 1.00 0.00 H new ATOM 0 HA ASP A 20 6.957 -11.570 7.794 1.00 0.00 H new ATOM 0 HB2 ASP A 20 5.883 -13.509 6.959 1.00 0.00 H new ATOM 0 HB3 ASP A 20 4.578 -12.374 7.237 1.00 0.00 H new ATOM 284 N GLY A 21 7.532 -10.576 4.821 1.00 0.00 N ATOM 285 CA GLY A 21 8.494 -10.582 3.744 1.00 0.00 C ATOM 286 C GLY A 21 7.839 -10.783 2.401 1.00 0.00 C ATOM 287 O GLY A 21 8.488 -11.162 1.432 1.00 0.00 O ATOM 0 H GLY A 21 6.872 -9.799 4.805 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.042 -9.640 3.742 1.00 0.00 H new ATOM 0 HA3 GLY A 21 9.223 -11.374 3.914 1.00 0.00 H new ATOM 291 N THR A 22 6.559 -10.536 2.338 1.00 0.00 N ATOM 292 CA THR A 22 5.836 -10.693 1.105 1.00 0.00 C ATOM 293 C THR A 22 5.530 -9.331 0.475 1.00 0.00 C ATOM 294 O THR A 22 4.750 -8.546 1.016 1.00 0.00 O ATOM 295 CB THR A 22 4.528 -11.478 1.342 1.00 0.00 C ATOM 296 OG1 THR A 22 4.831 -12.717 2.011 1.00 0.00 O ATOM 297 CG2 THR A 22 3.815 -11.777 0.028 1.00 0.00 C ATOM 0 H THR A 22 5.994 -10.224 3.128 1.00 0.00 H new ATOM 0 HA THR A 22 6.463 -11.257 0.414 1.00 0.00 H new ATOM 0 HB THR A 22 3.869 -10.866 1.958 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.002 -13.217 2.165 1.00 0.00 H new ATOM 0 HG21 THR A 22 2.898 -12.331 0.229 1.00 0.00 H new ATOM 0 HG22 THR A 22 3.571 -10.841 -0.475 1.00 0.00 H new ATOM 0 HG23 THR A 22 4.466 -12.373 -0.612 1.00 0.00 H new ATOM 305 N PHE A 23 6.179 -9.042 -0.625 1.00 0.00 N ATOM 306 CA PHE A 23 5.918 -7.834 -1.380 1.00 0.00 C ATOM 307 C PHE A 23 4.580 -7.995 -2.092 1.00 0.00 C ATOM 308 O PHE A 23 4.358 -8.995 -2.790 1.00 0.00 O ATOM 309 CB PHE A 23 7.052 -7.598 -2.393 1.00 0.00 C ATOM 310 CG PHE A 23 6.807 -6.489 -3.381 1.00 0.00 C ATOM 311 CD1 PHE A 23 6.712 -5.174 -2.966 1.00 0.00 C ATOM 312 CD2 PHE A 23 6.671 -6.771 -4.730 1.00 0.00 C ATOM 313 CE1 PHE A 23 6.486 -4.166 -3.879 1.00 0.00 C ATOM 314 CE2 PHE A 23 6.446 -5.764 -5.645 1.00 0.00 C ATOM 315 CZ PHE A 23 6.353 -4.461 -5.219 1.00 0.00 C ATOM 0 H PHE A 23 6.905 -9.636 -1.026 1.00 0.00 H new ATOM 0 HA PHE A 23 5.875 -6.970 -0.716 1.00 0.00 H new ATOM 0 HB2 PHE A 23 7.968 -7.379 -1.844 1.00 0.00 H new ATOM 0 HB3 PHE A 23 7.224 -8.523 -2.944 1.00 0.00 H new ATOM 0 HD1 PHE A 23 6.816 -4.934 -1.918 1.00 0.00 H new ATOM 0 HD2 PHE A 23 6.742 -7.794 -5.070 1.00 0.00 H new ATOM 0 HE1 PHE A 23 6.413 -3.142 -3.543 1.00 0.00 H new ATOM 0 HE2 PHE A 23 6.343 -5.999 -6.694 1.00 0.00 H new ATOM 0 HZ PHE A 23 6.176 -3.670 -5.932 1.00 0.00 H new ATOM 325 N VAL A 24 3.692 -7.054 -1.890 1.00 0.00 N ATOM 326 CA VAL A 24 2.367 -7.135 -2.466 1.00 0.00 C ATOM 327 C VAL A 24 2.306 -6.345 -3.764 1.00 0.00 C ATOM 328 O VAL A 24 2.072 -6.907 -4.835 1.00 0.00 O ATOM 329 CB VAL A 24 1.283 -6.606 -1.479 1.00 0.00 C ATOM 330 CG1 VAL A 24 -0.120 -6.835 -2.027 1.00 0.00 C ATOM 331 CG2 VAL A 24 1.434 -7.255 -0.112 1.00 0.00 C ATOM 0 H VAL A 24 3.861 -6.219 -1.329 1.00 0.00 H new ATOM 0 HA VAL A 24 2.160 -8.186 -2.670 1.00 0.00 H new ATOM 0 HB VAL A 24 1.431 -5.532 -1.369 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -0.855 -6.456 -1.317 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.230 -6.311 -2.977 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -0.281 -7.902 -2.180 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.667 -6.870 0.560 1.00 0.00 H new ATOM 0 HG22 VAL A 24 1.324 -8.335 -0.208 1.00 0.00 H new ATOM 0 HG23 VAL A 24 2.420 -7.025 0.293 1.00 0.00 H new ATOM 341 N CYS A 25 2.549 -5.062 -3.670 1.00 0.00 N ATOM 342 CA CYS A 25 2.461 -4.173 -4.807 1.00 0.00 C ATOM 343 C CYS A 25 3.212 -2.914 -4.490 1.00 0.00 C ATOM 344 O CYS A 25 3.484 -2.642 -3.340 1.00 0.00 O ATOM 345 CB CYS A 25 0.992 -3.827 -5.071 1.00 0.00 C ATOM 346 SG CYS A 25 0.076 -3.241 -3.593 1.00 0.00 S ATOM 0 H CYS A 25 2.815 -4.600 -2.800 1.00 0.00 H new ATOM 0 HA CYS A 25 2.885 -4.654 -5.688 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.945 -3.058 -5.842 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.489 -4.708 -5.470 1.00 0.00 H new ATOM 351 N GLU A 26 3.587 -2.174 -5.475 1.00 0.00 N ATOM 352 CA GLU A 26 4.210 -0.905 -5.235 1.00 0.00 C ATOM 353 C GLU A 26 3.128 0.147 -5.356 1.00 0.00 C ATOM 354 O GLU A 26 2.194 -0.037 -6.154 1.00 0.00 O ATOM 355 CB GLU A 26 5.348 -0.663 -6.232 1.00 0.00 C ATOM 356 CG GLU A 26 6.203 0.554 -5.912 1.00 0.00 C ATOM 357 CD GLU A 26 7.542 0.513 -6.589 1.00 0.00 C ATOM 358 OE1 GLU A 26 7.614 0.712 -7.814 1.00 0.00 O ATOM 359 OE2 GLU A 26 8.552 0.267 -5.915 1.00 0.00 O ATOM 0 H GLU A 26 3.476 -2.420 -6.459 1.00 0.00 H new ATOM 0 HA GLU A 26 4.659 -0.869 -4.243 1.00 0.00 H new ATOM 0 HB2 GLU A 26 5.987 -1.546 -6.260 1.00 0.00 H new ATOM 0 HB3 GLU A 26 4.924 -0.545 -7.229 1.00 0.00 H new ATOM 0 HG2 GLU A 26 5.673 1.456 -6.217 1.00 0.00 H new ATOM 0 HG3 GLU A 26 6.347 0.619 -4.834 1.00 0.00 H new ATOM 366 N GLY A 27 3.227 1.213 -4.542 1.00 0.00 N ATOM 367 CA GLY A 27 2.243 2.290 -4.530 1.00 0.00 C ATOM 368 C GLY A 27 1.893 2.753 -5.917 1.00 0.00 C ATOM 369 O GLY A 27 2.777 3.174 -6.686 1.00 0.00 O ATOM 0 H GLY A 27 3.991 1.344 -3.879 1.00 0.00 H new ATOM 0 HA2 GLY A 27 1.340 1.949 -4.023 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.633 3.130 -3.956 1.00 0.00 H new ATOM 373 N GLU A 28 0.633 2.677 -6.240 1.00 0.00 N ATOM 374 CA GLU A 28 0.174 2.961 -7.566 1.00 0.00 C ATOM 375 C GLU A 28 0.001 4.448 -7.776 1.00 0.00 C ATOM 376 O GLU A 28 0.592 5.033 -8.691 1.00 0.00 O ATOM 377 CB GLU A 28 -1.144 2.200 -7.857 1.00 0.00 C ATOM 378 CG GLU A 28 -1.539 2.190 -9.331 1.00 0.00 C ATOM 379 CD GLU A 28 -2.748 3.043 -9.633 1.00 0.00 C ATOM 380 OE1 GLU A 28 -2.660 4.287 -9.559 1.00 0.00 O ATOM 381 OE2 GLU A 28 -3.820 2.476 -9.956 1.00 0.00 O ATOM 0 H GLU A 28 -0.106 2.415 -5.587 1.00 0.00 H new ATOM 0 HA GLU A 28 0.931 2.615 -8.270 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -1.042 1.171 -7.511 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -1.949 2.653 -7.278 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -0.697 2.542 -9.928 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -1.741 1.164 -9.639 1.00 0.00 H new ATOM 388 N SER A 29 -0.729 5.064 -6.905 1.00 0.00 N ATOM 389 CA SER A 29 -1.121 6.405 -7.089 1.00 0.00 C ATOM 390 C SER A 29 -0.307 7.348 -6.251 1.00 0.00 C ATOM 391 O SER A 29 0.127 7.021 -5.145 1.00 0.00 O ATOM 392 CB SER A 29 -2.577 6.516 -6.719 1.00 0.00 C ATOM 393 OG SER A 29 -3.286 5.377 -7.173 1.00 0.00 O ATOM 0 H SER A 29 -1.068 4.639 -6.042 1.00 0.00 H new ATOM 0 HA SER A 29 -0.958 6.683 -8.130 1.00 0.00 H new ATOM 0 HB2 SER A 29 -2.679 6.609 -5.638 1.00 0.00 H new ATOM 0 HB3 SER A 29 -3.004 7.418 -7.158 1.00 0.00 H new ATOM 0 HG SER A 29 -2.953 5.116 -8.057 1.00 0.00 H new ATOM 399 N ASP A 30 -0.070 8.490 -6.798 1.00 0.00 N ATOM 400 CA ASP A 30 0.546 9.571 -6.100 1.00 0.00 C ATOM 401 C ASP A 30 -0.601 10.286 -5.460 1.00 0.00 C ATOM 402 O ASP A 30 -1.650 10.404 -6.085 1.00 0.00 O ATOM 403 CB ASP A 30 1.235 10.497 -7.106 1.00 0.00 C ATOM 404 CG ASP A 30 1.920 11.699 -6.483 1.00 0.00 C ATOM 405 OD1 ASP A 30 1.252 12.719 -6.219 1.00 0.00 O ATOM 406 OD2 ASP A 30 3.156 11.659 -6.302 1.00 0.00 O ATOM 0 H ASP A 30 -0.304 8.706 -7.767 1.00 0.00 H new ATOM 0 HA ASP A 30 1.297 9.245 -5.380 1.00 0.00 H new ATOM 0 HB2 ASP A 30 1.974 9.922 -7.664 1.00 0.00 H new ATOM 0 HB3 ASP A 30 0.495 10.848 -7.825 1.00 0.00 H new ATOM 411 N PRO A 31 -0.454 10.736 -4.205 1.00 0.00 N ATOM 412 CA PRO A 31 -1.528 11.416 -3.460 1.00 0.00 C ATOM 413 C PRO A 31 -2.210 12.567 -4.228 1.00 0.00 C ATOM 414 O PRO A 31 -3.337 12.953 -3.896 1.00 0.00 O ATOM 415 CB PRO A 31 -0.815 11.943 -2.219 1.00 0.00 C ATOM 416 CG PRO A 31 0.301 10.986 -2.006 1.00 0.00 C ATOM 417 CD PRO A 31 0.760 10.580 -3.376 1.00 0.00 C ATOM 0 HA PRO A 31 -2.349 10.730 -3.253 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -0.446 12.957 -2.372 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -1.483 11.973 -1.358 1.00 0.00 H new ATOM 0 HG2 PRO A 31 1.112 11.450 -1.444 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -0.030 10.120 -1.432 1.00 0.00 H new ATOM 0 HD2 PRO A 31 1.573 11.213 -3.731 1.00 0.00 H new ATOM 0 HD3 PRO A 31 1.126 9.553 -3.389 1.00 0.00 H new ATOM 425 N ARG A 32 -1.544 13.099 -5.246 1.00 0.00 N ATOM 426 CA ARG A 32 -2.101 14.161 -6.049 1.00 0.00 C ATOM 427 C ARG A 32 -3.036 13.651 -7.157 1.00 0.00 C ATOM 428 O ARG A 32 -3.869 14.403 -7.638 1.00 0.00 O ATOM 429 CB ARG A 32 -1.008 15.059 -6.617 1.00 0.00 C ATOM 430 CG ARG A 32 -0.573 16.149 -5.657 1.00 0.00 C ATOM 431 CD ARG A 32 -1.493 17.359 -5.734 1.00 0.00 C ATOM 432 NE ARG A 32 -1.235 18.145 -6.947 1.00 0.00 N ATOM 433 CZ ARG A 32 -1.997 19.134 -7.428 1.00 0.00 C ATOM 434 NH1 ARG A 32 -3.144 19.460 -6.842 1.00 0.00 N ATOM 435 NH2 ARG A 32 -1.611 19.778 -8.518 1.00 0.00 N ATOM 0 H ARG A 32 -0.610 12.803 -5.530 1.00 0.00 H new ATOM 0 HA ARG A 32 -2.718 14.759 -5.378 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -0.144 14.448 -6.879 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -1.366 15.517 -7.539 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -0.568 15.758 -4.639 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.448 16.452 -5.887 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -2.532 17.030 -5.725 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -1.349 17.986 -4.854 1.00 0.00 H new ATOM 0 HE ARG A 32 -0.393 17.915 -7.474 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -3.455 18.954 -6.013 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -3.713 20.217 -7.221 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -0.741 19.519 -8.982 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -2.184 20.534 -8.894 1.00 0.00 H new ATOM 449 N ASN A 33 -2.920 12.393 -7.565 1.00 0.00 N ATOM 450 CA ASN A 33 -3.834 11.899 -8.590 1.00 0.00 C ATOM 451 C ASN A 33 -5.084 11.288 -7.955 1.00 0.00 C ATOM 452 O ASN A 33 -5.014 10.330 -7.173 1.00 0.00 O ATOM 453 CB ASN A 33 -3.180 11.023 -9.712 1.00 0.00 C ATOM 454 CG ASN A 33 -2.676 9.647 -9.305 1.00 0.00 C ATOM 455 OD1 ASN A 33 -1.513 9.485 -8.928 1.00 0.00 O ATOM 456 ND2 ASN A 33 -3.507 8.645 -9.454 1.00 0.00 N ATOM 0 H ASN A 33 -2.234 11.721 -7.221 1.00 0.00 H new ATOM 0 HA ASN A 33 -4.153 12.774 -9.156 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -3.910 10.894 -10.511 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -2.343 11.580 -10.133 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -3.199 7.693 -9.256 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -4.462 8.817 -9.768 1.00 0.00 H new ATOM 463 N PRO A 34 -6.250 11.872 -8.269 1.00 0.00 N ATOM 464 CA PRO A 34 -7.514 11.562 -7.607 1.00 0.00 C ATOM 465 C PRO A 34 -8.173 10.229 -7.995 1.00 0.00 C ATOM 466 O PRO A 34 -9.183 10.198 -8.719 1.00 0.00 O ATOM 467 CB PRO A 34 -8.406 12.742 -7.994 1.00 0.00 C ATOM 468 CG PRO A 34 -7.897 13.172 -9.323 1.00 0.00 C ATOM 469 CD PRO A 34 -6.423 12.900 -9.321 1.00 0.00 C ATOM 0 HA PRO A 34 -7.351 11.432 -6.537 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -9.454 12.447 -8.047 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -8.338 13.548 -7.263 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -8.392 12.623 -10.124 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -8.096 14.230 -9.491 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -6.082 12.539 -10.292 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -5.851 13.801 -9.097 1.00 0.00 H new ATOM 477 N LYS A 35 -7.609 9.147 -7.523 1.00 0.00 N ATOM 478 CA LYS A 35 -8.240 7.853 -7.652 1.00 0.00 C ATOM 479 C LYS A 35 -8.255 7.162 -6.315 1.00 0.00 C ATOM 480 O LYS A 35 -7.876 6.009 -6.166 1.00 0.00 O ATOM 481 CB LYS A 35 -7.636 6.973 -8.737 1.00 0.00 C ATOM 482 CG LYS A 35 -6.151 6.664 -8.608 1.00 0.00 C ATOM 483 CD LYS A 35 -5.857 5.239 -9.058 1.00 0.00 C ATOM 484 CE LYS A 35 -6.098 4.232 -7.931 1.00 0.00 C ATOM 485 NZ LYS A 35 -5.932 2.842 -8.385 1.00 0.00 N ATOM 0 H LYS A 35 -6.709 9.134 -7.043 1.00 0.00 H new ATOM 0 HA LYS A 35 -9.264 8.030 -7.981 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -8.181 6.029 -8.755 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -7.802 7.455 -9.700 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -5.575 7.367 -9.209 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -5.835 6.796 -7.573 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -6.487 4.989 -9.911 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -4.823 5.169 -9.394 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -5.405 4.431 -7.113 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -7.105 4.366 -7.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -5.444 2.292 -7.649 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -6.866 2.423 -8.568 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -5.369 2.827 -9.259 1.00 0.00 H new ATOM 499 N ALA A 36 -8.707 7.882 -5.361 1.00 0.00 N ATOM 500 CA ALA A 36 -8.770 7.404 -4.013 1.00 0.00 C ATOM 501 C ALA A 36 -9.976 6.515 -3.852 1.00 0.00 C ATOM 502 O ALA A 36 -11.114 6.920 -4.131 1.00 0.00 O ATOM 503 CB ALA A 36 -8.804 8.556 -3.036 1.00 0.00 C ATOM 0 H ALA A 36 -9.051 8.834 -5.484 1.00 0.00 H new ATOM 0 HA ALA A 36 -7.874 6.822 -3.797 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -8.852 8.169 -2.018 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -7.903 9.159 -3.153 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -9.681 9.173 -3.231 1.00 0.00 H new ATOM 509 N CYS A 37 -9.722 5.324 -3.428 1.00 0.00 N ATOM 510 CA CYS A 37 -10.719 4.303 -3.285 1.00 0.00 C ATOM 511 C CYS A 37 -11.469 4.504 -1.956 1.00 0.00 C ATOM 512 O CYS A 37 -11.080 5.374 -1.157 1.00 0.00 O ATOM 513 CB CYS A 37 -10.001 2.949 -3.383 1.00 0.00 C ATOM 514 SG CYS A 37 -8.635 2.999 -4.633 1.00 0.00 S ATOM 0 H CYS A 37 -8.786 5.018 -3.161 1.00 0.00 H new ATOM 0 HA CYS A 37 -11.475 4.347 -4.069 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -9.595 2.679 -2.408 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -10.718 2.174 -3.655 1.00 0.00 H new ATOM 519 N THR A 38 -12.553 3.753 -1.743 1.00 0.00 N ATOM 520 CA THR A 38 -13.402 3.891 -0.562 1.00 0.00 C ATOM 521 C THR A 38 -12.601 3.880 0.746 1.00 0.00 C ATOM 522 O THR A 38 -12.550 4.889 1.454 1.00 0.00 O ATOM 523 CB THR A 38 -14.475 2.796 -0.560 1.00 0.00 C ATOM 524 OG1 THR A 38 -14.936 2.618 -1.916 1.00 0.00 O ATOM 525 CG2 THR A 38 -15.653 3.195 0.321 1.00 0.00 C ATOM 0 H THR A 38 -12.866 3.029 -2.390 1.00 0.00 H new ATOM 0 HA THR A 38 -13.885 4.867 -0.617 1.00 0.00 H new ATOM 0 HB THR A 38 -14.050 1.872 -0.167 1.00 0.00 H new ATOM 0 HG1 THR A 38 -15.623 1.920 -1.939 1.00 0.00 H new ATOM 0 HG21 THR A 38 -16.402 2.403 0.307 1.00 0.00 H new ATOM 0 HG22 THR A 38 -15.307 3.350 1.343 1.00 0.00 H new ATOM 0 HG23 THR A 38 -16.094 4.118 -0.056 1.00 0.00 H new ATOM 533 N LEU A 39 -11.978 2.783 1.035 1.00 0.00 N ATOM 534 CA LEU A 39 -11.141 2.666 2.204 1.00 0.00 C ATOM 535 C LEU A 39 -10.133 1.585 1.928 1.00 0.00 C ATOM 536 O LEU A 39 -8.923 1.816 2.012 1.00 0.00 O ATOM 537 CB LEU A 39 -11.991 2.316 3.449 1.00 0.00 C ATOM 538 CG LEU A 39 -11.595 2.996 4.783 1.00 0.00 C ATOM 539 CD1 LEU A 39 -10.191 2.611 5.217 1.00 0.00 C ATOM 540 CD2 LEU A 39 -11.727 4.509 4.683 1.00 0.00 C ATOM 0 H LEU A 39 -12.030 1.935 0.470 1.00 0.00 H new ATOM 0 HA LEU A 39 -10.639 3.611 2.411 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -13.029 2.571 3.234 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -11.951 1.236 3.594 1.00 0.00 H new ATOM 0 HG LEU A 39 -12.287 2.637 5.545 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -9.951 3.109 6.157 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -10.136 1.531 5.354 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -9.477 2.917 4.452 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -11.443 4.963 5.633 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -11.073 4.880 3.894 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -12.760 4.770 4.451 1.00 0.00 H new ATOM 552 N ASN A 40 -10.653 0.427 1.547 1.00 0.00 N ATOM 553 CA ASN A 40 -9.864 -0.753 1.208 1.00 0.00 C ATOM 554 C ASN A 40 -9.012 -1.213 2.368 1.00 0.00 C ATOM 555 O ASN A 40 -7.824 -0.912 2.441 1.00 0.00 O ATOM 556 CB ASN A 40 -8.978 -0.556 -0.042 1.00 0.00 C ATOM 557 CG ASN A 40 -9.701 -0.713 -1.364 1.00 0.00 C ATOM 558 OD1 ASN A 40 -9.053 -1.358 -2.307 1.00 0.00 O flip ATOM 559 ND2 ASN A 40 -10.841 -0.279 -1.537 1.00 0.00 N flip ATOM 0 H ASN A 40 -11.658 0.276 1.462 1.00 0.00 H new ATOM 0 HA ASN A 40 -10.595 -1.527 0.974 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -8.534 0.439 -0.002 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -8.158 -1.273 -0.005 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -11.317 0.218 -0.784 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -11.309 -0.417 -2.433 1.00 0.00 H new ATOM 566 N CYS A 41 -9.615 -1.898 3.287 1.00 0.00 N ATOM 567 CA CYS A 41 -8.880 -2.503 4.360 1.00 0.00 C ATOM 568 C CYS A 41 -8.310 -3.794 3.814 1.00 0.00 C ATOM 569 O CYS A 41 -8.966 -4.844 3.822 1.00 0.00 O ATOM 570 CB CYS A 41 -9.795 -2.742 5.561 1.00 0.00 C ATOM 571 SG CYS A 41 -10.627 -1.224 6.164 1.00 0.00 S ATOM 0 H CYS A 41 -10.622 -2.055 3.318 1.00 0.00 H new ATOM 0 HA CYS A 41 -8.075 -1.859 4.714 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -10.552 -3.478 5.290 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -9.209 -3.172 6.373 1.00 0.00 H new ATOM 576 N ASP A 42 -7.128 -3.691 3.267 1.00 0.00 N ATOM 577 CA ASP A 42 -6.502 -4.763 2.520 1.00 0.00 C ATOM 578 C ASP A 42 -5.642 -5.641 3.417 1.00 0.00 C ATOM 579 O ASP A 42 -4.558 -5.236 3.833 1.00 0.00 O ATOM 580 CB ASP A 42 -5.633 -4.133 1.450 1.00 0.00 C ATOM 581 CG ASP A 42 -5.501 -4.938 0.215 1.00 0.00 C ATOM 582 OD1 ASP A 42 -5.594 -6.176 0.261 1.00 0.00 O ATOM 583 OD2 ASP A 42 -5.326 -4.330 -0.843 1.00 0.00 O ATOM 0 H ASP A 42 -6.558 -2.847 3.326 1.00 0.00 H new ATOM 0 HA ASP A 42 -7.275 -5.396 2.083 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -6.047 -3.158 1.191 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -4.639 -3.958 1.863 1.00 0.00 H new ATOM 588 N PRO A 43 -6.085 -6.884 3.695 1.00 0.00 N ATOM 589 CA PRO A 43 -5.368 -7.815 4.579 1.00 0.00 C ATOM 590 C PRO A 43 -4.081 -8.354 3.941 1.00 0.00 C ATOM 591 O PRO A 43 -3.303 -9.075 4.583 1.00 0.00 O ATOM 592 CB PRO A 43 -6.377 -8.963 4.800 1.00 0.00 C ATOM 593 CG PRO A 43 -7.667 -8.480 4.224 1.00 0.00 C ATOM 594 CD PRO A 43 -7.303 -7.500 3.156 1.00 0.00 C ATOM 0 HA PRO A 43 -5.049 -7.328 5.501 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -6.045 -9.877 4.307 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -6.483 -9.193 5.860 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -8.244 -9.308 3.813 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -8.284 -8.010 4.990 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -7.121 -7.990 2.200 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -8.092 -6.765 2.993 1.00 0.00 H new ATOM 602 N ARG A 44 -3.869 -8.009 2.687 1.00 0.00 N ATOM 603 CA ARG A 44 -2.686 -8.417 1.965 1.00 0.00 C ATOM 604 C ARG A 44 -1.490 -7.601 2.423 1.00 0.00 C ATOM 605 O ARG A 44 -0.375 -8.122 2.560 1.00 0.00 O ATOM 606 CB ARG A 44 -2.889 -8.219 0.453 1.00 0.00 C ATOM 607 CG ARG A 44 -3.852 -9.205 -0.179 1.00 0.00 C ATOM 608 CD ARG A 44 -4.660 -8.583 -1.310 1.00 0.00 C ATOM 609 NE ARG A 44 -3.855 -8.194 -2.485 1.00 0.00 N ATOM 610 CZ ARG A 44 -4.104 -7.102 -3.234 1.00 0.00 C ATOM 611 NH1 ARG A 44 -4.893 -6.152 -2.775 1.00 0.00 N ATOM 612 NH2 ARG A 44 -3.482 -6.925 -4.387 1.00 0.00 N ATOM 0 H ARG A 44 -4.514 -7.437 2.141 1.00 0.00 H new ATOM 0 HA ARG A 44 -2.504 -9.473 2.167 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -3.254 -7.207 0.276 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -1.923 -8.301 -0.046 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -3.294 -10.059 -0.562 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -4.532 -9.584 0.584 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -5.426 -9.291 -1.626 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -5.178 -7.702 -0.930 1.00 0.00 H new ATOM 0 HE ARG A 44 -3.066 -8.786 -2.744 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -5.316 -6.243 -1.851 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -5.081 -5.326 -3.343 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -2.809 -7.618 -4.715 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -3.675 -6.096 -4.949 1.00 0.00 H new ATOM 626 N ILE A 45 -1.726 -6.342 2.709 1.00 0.00 N ATOM 627 CA ILE A 45 -0.659 -5.435 2.976 1.00 0.00 C ATOM 628 C ILE A 45 -0.579 -5.021 4.459 1.00 0.00 C ATOM 629 O ILE A 45 -1.587 -4.736 5.108 1.00 0.00 O ATOM 630 CB ILE A 45 -0.793 -4.214 2.023 1.00 0.00 C ATOM 631 CG1 ILE A 45 0.446 -3.304 2.040 1.00 0.00 C ATOM 632 CG2 ILE A 45 -2.094 -3.439 2.244 1.00 0.00 C ATOM 633 CD1 ILE A 45 0.404 -2.174 3.048 1.00 0.00 C ATOM 0 H ILE A 45 -2.658 -5.930 2.760 1.00 0.00 H new ATOM 0 HA ILE A 45 0.287 -5.940 2.781 1.00 0.00 H new ATOM 0 HB ILE A 45 -0.848 -4.625 1.015 1.00 0.00 H new ATOM 0 HG12 ILE A 45 1.324 -3.917 2.242 1.00 0.00 H new ATOM 0 HG13 ILE A 45 0.577 -2.877 1.046 1.00 0.00 H new ATOM 0 HG21 ILE A 45 -2.138 -2.597 1.553 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -2.944 -4.098 2.067 1.00 0.00 H new ATOM 0 HG23 ILE A 45 -2.128 -3.070 3.269 1.00 0.00 H new ATOM 0 HD11 ILE A 45 1.323 -1.592 2.980 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -0.450 -1.530 2.837 1.00 0.00 H new ATOM 0 HD13 ILE A 45 0.309 -2.586 4.053 1.00 0.00 H new ATOM 645 N ALA A 46 0.645 -5.000 4.978 1.00 0.00 N ATOM 646 CA ALA A 46 0.896 -4.595 6.346 1.00 0.00 C ATOM 647 C ALA A 46 1.258 -3.117 6.377 1.00 0.00 C ATOM 648 O ALA A 46 0.564 -2.307 6.984 1.00 0.00 O ATOM 649 CB ALA A 46 2.016 -5.429 6.950 1.00 0.00 C ATOM 0 H ALA A 46 1.483 -5.263 4.460 1.00 0.00 H new ATOM 0 HA ALA A 46 -0.004 -4.756 6.939 1.00 0.00 H new ATOM 0 HB1 ALA A 46 2.192 -5.112 7.978 1.00 0.00 H new ATOM 0 HB2 ALA A 46 1.733 -6.482 6.938 1.00 0.00 H new ATOM 0 HB3 ALA A 46 2.927 -5.292 6.367 1.00 0.00 H new ATOM 655 N TYR A 47 2.334 -2.766 5.699 1.00 0.00 N ATOM 656 CA TYR A 47 2.771 -1.387 5.616 1.00 0.00 C ATOM 657 C TYR A 47 3.562 -1.170 4.344 1.00 0.00 C ATOM 658 O TYR A 47 3.957 -2.127 3.677 1.00 0.00 O ATOM 659 CB TYR A 47 3.578 -0.946 6.865 1.00 0.00 C ATOM 660 CG TYR A 47 4.700 -1.874 7.286 1.00 0.00 C ATOM 661 CD1 TYR A 47 5.954 -1.767 6.718 1.00 0.00 C ATOM 662 CD2 TYR A 47 4.506 -2.845 8.262 1.00 0.00 C ATOM 663 CE1 TYR A 47 6.980 -2.596 7.096 1.00 0.00 C ATOM 664 CE2 TYR A 47 5.536 -3.681 8.647 1.00 0.00 C ATOM 665 CZ TYR A 47 6.774 -3.547 8.055 1.00 0.00 C ATOM 666 OH TYR A 47 7.810 -4.374 8.418 1.00 0.00 O ATOM 0 H TYR A 47 2.926 -3.425 5.193 1.00 0.00 H new ATOM 0 HA TYR A 47 1.881 -0.758 5.589 1.00 0.00 H new ATOM 0 HB2 TYR A 47 4.000 0.040 6.672 1.00 0.00 H new ATOM 0 HB3 TYR A 47 2.887 -0.839 7.701 1.00 0.00 H new ATOM 0 HD1 TYR A 47 6.131 -1.016 5.962 1.00 0.00 H new ATOM 0 HD2 TYR A 47 3.536 -2.947 8.726 1.00 0.00 H new ATOM 0 HE1 TYR A 47 7.952 -2.497 6.635 1.00 0.00 H new ATOM 0 HE2 TYR A 47 5.373 -4.433 9.405 1.00 0.00 H new ATOM 0 HH TYR A 47 7.505 -4.995 9.112 1.00 0.00 H new ATOM 676 N GLY A 48 3.757 0.057 3.997 1.00 0.00 N ATOM 677 CA GLY A 48 4.482 0.381 2.809 1.00 0.00 C ATOM 678 C GLY A 48 5.909 0.721 3.117 1.00 0.00 C ATOM 679 O GLY A 48 6.182 1.717 3.790 1.00 0.00 O ATOM 0 H GLY A 48 3.421 0.863 4.524 1.00 0.00 H new ATOM 0 HA2 GLY A 48 4.448 -0.462 2.118 1.00 0.00 H new ATOM 0 HA3 GLY A 48 4.005 1.223 2.308 1.00 0.00 H new ATOM 683 N VAL A 49 6.809 -0.092 2.650 1.00 0.00 N ATOM 684 CA VAL A 49 8.212 0.132 2.841 1.00 0.00 C ATOM 685 C VAL A 49 8.721 0.896 1.645 1.00 0.00 C ATOM 686 O VAL A 49 8.670 0.413 0.517 1.00 0.00 O ATOM 687 CB VAL A 49 9.017 -1.207 3.009 1.00 0.00 C ATOM 688 CG1 VAL A 49 10.523 -0.975 2.910 1.00 0.00 C ATOM 689 CG2 VAL A 49 8.703 -1.840 4.341 1.00 0.00 C ATOM 0 H VAL A 49 6.589 -0.936 2.121 1.00 0.00 H new ATOM 0 HA VAL A 49 8.357 0.696 3.762 1.00 0.00 H new ATOM 0 HB VAL A 49 8.715 -1.872 2.200 1.00 0.00 H new ATOM 0 HG11 VAL A 49 11.046 -1.924 3.031 1.00 0.00 H new ATOM 0 HG12 VAL A 49 10.762 -0.550 1.935 1.00 0.00 H new ATOM 0 HG13 VAL A 49 10.837 -0.285 3.693 1.00 0.00 H new ATOM 0 HG21 VAL A 49 9.267 -2.767 4.445 1.00 0.00 H new ATOM 0 HG22 VAL A 49 8.979 -1.155 5.143 1.00 0.00 H new ATOM 0 HG23 VAL A 49 7.636 -2.056 4.399 1.00 0.00 H new ATOM 699 N CYS A 50 9.136 2.092 1.861 1.00 0.00 N ATOM 700 CA CYS A 50 9.694 2.859 0.804 1.00 0.00 C ATOM 701 C CYS A 50 11.126 2.388 0.632 1.00 0.00 C ATOM 702 O CYS A 50 11.788 2.107 1.630 1.00 0.00 O ATOM 703 CB CYS A 50 9.615 4.345 1.137 1.00 0.00 C ATOM 704 SG CYS A 50 7.975 4.881 1.774 1.00 0.00 S ATOM 0 H CYS A 50 9.100 2.564 2.765 1.00 0.00 H new ATOM 0 HA CYS A 50 9.146 2.723 -0.128 1.00 0.00 H new ATOM 0 HB2 CYS A 50 10.377 4.582 1.880 1.00 0.00 H new ATOM 0 HB3 CYS A 50 9.852 4.921 0.242 1.00 0.00 H new ATOM 709 N PRO A 51 11.584 2.216 -0.627 1.00 0.00 N ATOM 710 CA PRO A 51 12.920 1.676 -0.961 1.00 0.00 C ATOM 711 C PRO A 51 14.092 2.405 -0.277 1.00 0.00 C ATOM 712 O PRO A 51 14.730 3.283 -0.857 1.00 0.00 O ATOM 713 CB PRO A 51 13.002 1.828 -2.488 1.00 0.00 C ATOM 714 CG PRO A 51 11.898 2.756 -2.846 1.00 0.00 C ATOM 715 CD PRO A 51 10.827 2.523 -1.843 1.00 0.00 C ATOM 0 HA PRO A 51 13.017 0.650 -0.606 1.00 0.00 H new ATOM 0 HB2 PRO A 51 13.969 2.229 -2.793 1.00 0.00 H new ATOM 0 HB3 PRO A 51 12.885 0.866 -2.987 1.00 0.00 H new ATOM 0 HG2 PRO A 51 12.236 3.792 -2.823 1.00 0.00 H new ATOM 0 HG3 PRO A 51 11.536 2.561 -3.856 1.00 0.00 H new ATOM 0 HD2 PRO A 51 10.194 3.401 -1.715 1.00 0.00 H new ATOM 0 HD3 PRO A 51 10.174 1.699 -2.132 1.00 0.00 H new