USER MOD reduce.3.24.130724 H: found=0, std=0, add=411, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 412 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 8 ASN : amide:sc= -0.182 K(o=-0.18,f=-2.7!) USER MOD Set 1.2: A 55 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 44 THR OG1 : rot 180:sc= -0.777 USER MOD Set 2.2: A 53 THR OG1 : rot 137:sc= 0.3 USER MOD Single : A 4 LYS NZ :NH3+ 167:sc= 0.0477 (180deg=0.0288) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 38:sc= -0.542 USER MOD Single : A 25 THR OG1 : rot -170:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -0.759 K(o=-0.76,f=-2.2!) USER MOD Single : A 37 ASN : amide:sc= -0.466 K(o=-0.47,f=-3.6!) USER MOD Single : A 45 TYR OH : rot 180:sc= -0.779 USER MOD Single : A 49 THR OG1 : rot -52:sc= 0.684 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot 180:sc= -1.51 USER MOD ----------------------------------------------------------------- ATOM 31 N PHE A 3 8.941 1.907 3.053 1.00 0.00 N ATOM 32 CA PHE A 3 7.824 2.242 2.118 1.00 0.00 C ATOM 33 C PHE A 3 6.551 2.553 2.911 1.00 0.00 C ATOM 34 O PHE A 3 6.460 2.262 4.089 1.00 0.00 O ATOM 35 CB PHE A 3 7.634 0.989 1.258 1.00 0.00 C ATOM 36 CG PHE A 3 8.897 0.719 0.473 1.00 0.00 C ATOM 37 CD1 PHE A 3 9.439 1.718 -0.347 1.00 0.00 C ATOM 38 CD2 PHE A 3 9.529 -0.528 0.566 1.00 0.00 C ATOM 39 CE1 PHE A 3 10.610 1.470 -1.072 1.00 0.00 C ATOM 40 CE2 PHE A 3 10.701 -0.775 -0.160 1.00 0.00 C ATOM 41 CZ PHE A 3 11.241 0.224 -0.979 1.00 0.00 C ATOM 0 HA PHE A 3 8.041 3.120 1.509 1.00 0.00 H new ATOM 0 HB2 PHE A 3 7.397 0.134 1.891 1.00 0.00 H new ATOM 0 HB3 PHE A 3 6.793 1.126 0.578 1.00 0.00 H new ATOM 0 HD1 PHE A 3 8.953 2.680 -0.419 1.00 0.00 H new ATOM 0 HD2 PHE A 3 9.112 -1.299 1.198 1.00 0.00 H new ATOM 0 HE1 PHE A 3 11.027 2.240 -1.704 1.00 0.00 H new ATOM 0 HE2 PHE A 3 11.188 -1.736 -0.088 1.00 0.00 H new ATOM 0 HZ PHE A 3 12.145 0.033 -1.539 1.00 0.00 H new ATOM 51 N LYS A 4 5.571 3.145 2.274 1.00 0.00 N ATOM 52 CA LYS A 4 4.301 3.481 2.988 1.00 0.00 C ATOM 53 C LYS A 4 3.100 3.282 2.065 1.00 0.00 C ATOM 54 O LYS A 4 3.213 3.382 0.862 1.00 0.00 O ATOM 55 CB LYS A 4 4.430 4.958 3.359 1.00 0.00 C ATOM 56 CG LYS A 4 3.356 5.322 4.385 1.00 0.00 C ATOM 57 CD LYS A 4 3.511 6.790 4.784 1.00 0.00 C ATOM 58 CE LYS A 4 2.146 7.361 5.179 1.00 0.00 C ATOM 59 NZ LYS A 4 2.141 7.347 6.668 1.00 0.00 N ATOM 0 H LYS A 4 5.596 3.410 1.289 1.00 0.00 H new ATOM 0 HA LYS A 4 4.148 2.845 3.860 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.421 5.156 3.768 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.323 5.578 2.469 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.364 5.150 3.966 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.446 4.683 5.264 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.209 6.879 5.617 1.00 0.00 H new ATOM 0 HD3 LYS A 4 3.929 7.361 3.955 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.014 8.372 4.793 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.333 6.757 4.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 1.345 7.918 7.018 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.040 6.369 7.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 3.034 7.745 7.022 1.00 0.00 H new ATOM 73 N LEU A 5 1.949 3.021 2.628 1.00 0.00 N ATOM 74 CA LEU A 5 0.720 2.835 1.800 1.00 0.00 C ATOM 75 C LEU A 5 -0.511 3.222 2.620 1.00 0.00 C ATOM 76 O LEU A 5 -0.676 2.795 3.747 1.00 0.00 O ATOM 77 CB LEU A 5 0.675 1.347 1.438 1.00 0.00 C ATOM 78 CG LEU A 5 -0.067 1.166 0.100 1.00 0.00 C ATOM 79 CD1 LEU A 5 0.735 0.244 -0.827 1.00 0.00 C ATOM 80 CD2 LEU A 5 -1.447 0.553 0.358 1.00 0.00 C ATOM 0 H LEU A 5 1.807 2.928 3.634 1.00 0.00 H new ATOM 0 HA LEU A 5 0.732 3.457 0.905 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.687 0.950 1.361 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.171 0.786 2.225 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.181 2.140 -0.376 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.202 0.123 -1.770 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.714 0.683 -1.018 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.860 -0.730 -0.353 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.971 0.425 -0.589 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.330 -0.417 0.841 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.023 1.214 1.005 1.00 0.00 H new ATOM 92 N ILE A 6 -1.369 4.034 2.063 1.00 0.00 N ATOM 93 CA ILE A 6 -2.591 4.465 2.803 1.00 0.00 C ATOM 94 C ILE A 6 -3.808 3.668 2.323 1.00 0.00 C ATOM 95 O ILE A 6 -3.976 3.425 1.143 1.00 0.00 O ATOM 96 CB ILE A 6 -2.728 5.953 2.472 1.00 0.00 C ATOM 97 CG1 ILE A 6 -1.509 6.706 3.032 1.00 0.00 C ATOM 98 CG2 ILE A 6 -4.019 6.521 3.080 1.00 0.00 C ATOM 99 CD1 ILE A 6 -1.465 6.595 4.562 1.00 0.00 C ATOM 0 H ILE A 6 -1.276 4.419 1.123 1.00 0.00 H new ATOM 0 HA ILE A 6 -2.523 4.294 3.877 1.00 0.00 H new ATOM 0 HB ILE A 6 -2.774 6.078 1.390 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.594 6.296 2.605 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.556 7.755 2.739 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -4.101 7.580 2.835 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -4.878 5.987 2.674 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -3.995 6.400 4.163 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -0.596 7.133 4.941 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.372 7.027 4.984 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -1.395 5.546 4.849 1.00 0.00 H new ATOM 111 N ILE A 7 -4.653 3.262 3.235 1.00 0.00 N ATOM 112 CA ILE A 7 -5.864 2.478 2.849 1.00 0.00 C ATOM 113 C ILE A 7 -7.046 3.421 2.608 1.00 0.00 C ATOM 114 O ILE A 7 -7.487 4.118 3.502 1.00 0.00 O ATOM 115 CB ILE A 7 -6.142 1.556 4.042 1.00 0.00 C ATOM 116 CG1 ILE A 7 -4.930 0.651 4.286 1.00 0.00 C ATOM 117 CG2 ILE A 7 -7.366 0.686 3.747 1.00 0.00 C ATOM 118 CD1 ILE A 7 -5.064 -0.024 5.652 1.00 0.00 C ATOM 0 H ILE A 7 -4.556 3.441 4.235 1.00 0.00 H new ATOM 0 HA ILE A 7 -5.715 1.913 1.929 1.00 0.00 H new ATOM 0 HB ILE A 7 -6.330 2.164 4.927 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -4.862 -0.102 3.501 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -4.012 1.237 4.246 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -7.561 0.032 4.597 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -8.233 1.324 3.574 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -7.177 0.082 2.860 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -4.202 -0.668 5.826 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.111 0.737 6.431 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -5.974 -0.623 5.674 1.00 0.00 H new ATOM 130 N ASN A 8 -7.562 3.441 1.406 1.00 0.00 N ATOM 131 CA ASN A 8 -8.721 4.330 1.098 1.00 0.00 C ATOM 132 C ASN A 8 -9.966 3.483 0.835 1.00 0.00 C ATOM 133 O ASN A 8 -10.639 3.642 -0.167 1.00 0.00 O ATOM 134 CB ASN A 8 -8.315 5.100 -0.161 1.00 0.00 C ATOM 135 CG ASN A 8 -7.606 6.402 0.229 1.00 0.00 C ATOM 136 OD1 ASN A 8 -7.636 6.810 1.375 1.00 0.00 O ATOM 137 ND2 ASN A 8 -6.967 7.079 -0.685 1.00 0.00 N ATOM 0 H ASN A 8 -7.229 2.878 0.623 1.00 0.00 H new ATOM 0 HA ASN A 8 -8.958 5.005 1.921 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -7.656 4.487 -0.776 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -9.197 5.322 -0.762 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -6.494 7.948 -0.438 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -6.940 6.739 -1.646 1.00 0.00 H new ATOM 144 N GLY A 9 -10.271 2.582 1.732 1.00 0.00 N ATOM 145 CA GLY A 9 -11.468 1.711 1.551 1.00 0.00 C ATOM 146 C GLY A 9 -12.716 2.452 2.031 1.00 0.00 C ATOM 147 O GLY A 9 -12.664 3.237 2.959 1.00 0.00 O ATOM 0 H GLY A 9 -9.739 2.412 2.586 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -11.576 1.437 0.502 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -11.344 0.784 2.111 1.00 0.00 H new ATOM 151 N LYS A 10 -13.837 2.211 1.399 1.00 0.00 N ATOM 152 CA LYS A 10 -15.100 2.899 1.802 1.00 0.00 C ATOM 153 C LYS A 10 -15.406 2.649 3.284 1.00 0.00 C ATOM 154 O LYS A 10 -15.974 3.489 3.958 1.00 0.00 O ATOM 155 CB LYS A 10 -16.192 2.284 0.923 1.00 0.00 C ATOM 156 CG LYS A 10 -15.883 2.566 -0.549 1.00 0.00 C ATOM 157 CD LYS A 10 -17.132 2.304 -1.392 1.00 0.00 C ATOM 158 CE LYS A 10 -17.153 3.261 -2.587 1.00 0.00 C ATOM 159 NZ LYS A 10 -17.683 2.451 -3.718 1.00 0.00 N ATOM 0 H LYS A 10 -13.931 1.563 0.617 1.00 0.00 H new ATOM 0 HA LYS A 10 -15.029 3.979 1.673 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -16.249 1.209 1.094 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -17.164 2.700 1.188 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -15.559 3.599 -0.672 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -15.063 1.932 -0.887 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -17.139 1.271 -1.740 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -18.028 2.442 -0.786 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -17.787 4.126 -2.389 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -16.155 3.641 -2.807 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -17.727 3.039 -4.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -17.056 1.639 -3.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -18.637 2.109 -3.483 1.00 0.00 H new ATOM 173 N THR A 11 -15.036 1.500 3.790 1.00 0.00 N ATOM 174 CA THR A 11 -15.306 1.187 5.226 1.00 0.00 C ATOM 175 C THR A 11 -13.993 1.015 5.999 1.00 0.00 C ATOM 176 O THR A 11 -13.937 1.239 7.193 1.00 0.00 O ATOM 177 CB THR A 11 -16.088 -0.127 5.203 1.00 0.00 C ATOM 178 OG1 THR A 11 -17.176 -0.012 4.296 1.00 0.00 O ATOM 179 CG2 THR A 11 -16.619 -0.433 6.604 1.00 0.00 C ATOM 0 H THR A 11 -14.558 0.764 3.270 1.00 0.00 H new ATOM 0 HA THR A 11 -15.857 1.986 5.721 1.00 0.00 H new ATOM 0 HB THR A 11 -15.431 -0.936 4.883 1.00 0.00 H new ATOM 0 HG1 THR A 11 -17.678 -0.854 4.278 1.00 0.00 H new ATOM 0 HG21 THR A 11 -17.176 -1.370 6.585 1.00 0.00 H new ATOM 0 HG22 THR A 11 -15.784 -0.521 7.299 1.00 0.00 H new ATOM 0 HG23 THR A 11 -17.277 0.374 6.928 1.00 0.00 H new ATOM 187 N LEU A 12 -12.941 0.616 5.327 1.00 0.00 N ATOM 188 CA LEU A 12 -11.632 0.425 6.022 1.00 0.00 C ATOM 189 C LEU A 12 -10.625 1.483 5.562 1.00 0.00 C ATOM 190 O LEU A 12 -10.605 1.872 4.410 1.00 0.00 O ATOM 191 CB LEU A 12 -11.166 -0.973 5.612 1.00 0.00 C ATOM 192 CG LEU A 12 -12.175 -2.016 6.104 1.00 0.00 C ATOM 193 CD1 LEU A 12 -13.144 -2.368 4.972 1.00 0.00 C ATOM 194 CD2 LEU A 12 -11.431 -3.279 6.547 1.00 0.00 C ATOM 0 H LEU A 12 -12.933 0.415 4.327 1.00 0.00 H new ATOM 0 HA LEU A 12 -11.722 0.525 7.104 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -11.067 -1.031 4.528 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -10.182 -1.177 6.033 1.00 0.00 H new ATOM 0 HG LEU A 12 -12.734 -1.608 6.946 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -13.861 -3.110 5.324 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -13.676 -1.471 4.656 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -12.586 -2.774 4.129 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -12.149 -4.021 6.897 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -10.871 -3.685 5.705 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -10.743 -3.031 7.355 1.00 0.00 H new ATOM 206 N LYS A 13 -9.790 1.947 6.458 1.00 0.00 N ATOM 207 CA LYS A 13 -8.778 2.981 6.084 1.00 0.00 C ATOM 208 C LYS A 13 -7.574 2.912 7.029 1.00 0.00 C ATOM 209 O LYS A 13 -7.490 2.043 7.877 1.00 0.00 O ATOM 210 CB LYS A 13 -9.503 4.319 6.239 1.00 0.00 C ATOM 211 CG LYS A 13 -10.437 4.537 5.047 1.00 0.00 C ATOM 212 CD LYS A 13 -10.912 5.991 5.030 1.00 0.00 C ATOM 213 CE LYS A 13 -12.104 6.150 5.976 1.00 0.00 C ATOM 214 NZ LYS A 13 -12.926 7.240 5.379 1.00 0.00 N ATOM 0 H LYS A 13 -9.766 1.653 7.434 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.397 2.837 5.073 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -10.073 4.330 7.168 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -8.779 5.132 6.300 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.919 4.302 4.117 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -11.292 3.865 5.114 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -10.101 6.653 5.335 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -11.196 6.280 4.018 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -12.673 5.224 6.053 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -11.777 6.408 6.983 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -13.764 7.408 5.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -12.360 8.111 5.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -13.229 6.963 4.423 1.00 0.00 H new ATOM 228 N GLY A 14 -6.645 3.824 6.888 1.00 0.00 N ATOM 229 CA GLY A 14 -5.444 3.822 7.774 1.00 0.00 C ATOM 230 C GLY A 14 -4.175 3.929 6.924 1.00 0.00 C ATOM 231 O GLY A 14 -4.211 4.373 5.792 1.00 0.00 O ATOM 0 H GLY A 14 -6.668 4.572 6.195 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.495 4.656 8.474 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.420 2.908 8.368 1.00 0.00 H new ATOM 235 N GLU A 15 -3.055 3.521 7.466 1.00 0.00 N ATOM 236 CA GLU A 15 -1.774 3.591 6.699 1.00 0.00 C ATOM 237 C GLU A 15 -0.888 2.389 7.043 1.00 0.00 C ATOM 238 O GLU A 15 -1.150 1.671 7.990 1.00 0.00 O ATOM 239 CB GLU A 15 -1.111 4.904 7.136 1.00 0.00 C ATOM 240 CG GLU A 15 -0.860 4.894 8.649 1.00 0.00 C ATOM 241 CD GLU A 15 0.552 4.377 8.928 1.00 0.00 C ATOM 242 OE1 GLU A 15 1.482 5.158 8.809 1.00 0.00 O ATOM 243 OE2 GLU A 15 0.680 3.209 9.256 1.00 0.00 O ATOM 0 H GLU A 15 -2.973 3.141 8.409 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.936 3.565 5.621 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.169 5.038 6.605 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.749 5.747 6.872 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.978 5.899 9.055 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.595 4.261 9.146 1.00 0.00 H new ATOM 250 N THR A 16 0.153 2.163 6.280 1.00 0.00 N ATOM 251 CA THR A 16 1.051 1.000 6.567 1.00 0.00 C ATOM 252 C THR A 16 2.400 1.158 5.859 1.00 0.00 C ATOM 253 O THR A 16 2.493 1.758 4.807 1.00 0.00 O ATOM 254 CB THR A 16 0.304 -0.226 6.026 1.00 0.00 C ATOM 255 OG1 THR A 16 1.094 -1.388 6.238 1.00 0.00 O ATOM 256 CG2 THR A 16 0.032 -0.060 4.526 1.00 0.00 C ATOM 0 H THR A 16 0.419 2.730 5.475 1.00 0.00 H new ATOM 0 HA THR A 16 1.269 0.914 7.632 1.00 0.00 H new ATOM 0 HB THR A 16 -0.647 -0.325 6.549 1.00 0.00 H new ATOM 0 HG1 THR A 16 0.619 -2.174 5.895 1.00 0.00 H new ATOM 0 HG21 THR A 16 -0.499 -0.936 4.153 1.00 0.00 H new ATOM 0 HG22 THR A 16 -0.577 0.829 4.363 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.978 0.045 3.994 1.00 0.00 H new ATOM 264 N THR A 17 3.443 0.610 6.430 1.00 0.00 N ATOM 265 CA THR A 17 4.792 0.706 5.796 1.00 0.00 C ATOM 266 C THR A 17 5.490 -0.651 5.855 1.00 0.00 C ATOM 267 O THR A 17 5.171 -1.485 6.683 1.00 0.00 O ATOM 268 CB THR A 17 5.567 1.725 6.629 1.00 0.00 C ATOM 269 OG1 THR A 17 5.518 1.350 7.999 1.00 0.00 O ATOM 270 CG2 THR A 17 4.953 3.114 6.456 1.00 0.00 C ATOM 0 H THR A 17 3.417 0.098 7.312 1.00 0.00 H new ATOM 0 HA THR A 17 4.728 1.003 4.749 1.00 0.00 H new ATOM 0 HB THR A 17 6.604 1.749 6.293 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.016 2.002 8.535 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.511 3.835 7.053 1.00 0.00 H new ATOM 0 HG22 THR A 17 4.995 3.402 5.406 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.914 3.096 6.786 1.00 0.00 H new ATOM 278 N THR A 18 6.442 -0.878 4.987 1.00 0.00 N ATOM 279 CA THR A 18 7.165 -2.174 4.992 1.00 0.00 C ATOM 280 C THR A 18 8.655 -1.927 4.681 1.00 0.00 C ATOM 281 O THR A 18 9.029 -0.887 4.172 1.00 0.00 O ATOM 282 CB THR A 18 6.432 -3.017 3.911 1.00 0.00 C ATOM 283 OG1 THR A 18 5.661 -4.018 4.558 1.00 0.00 O ATOM 284 CG2 THR A 18 7.414 -3.695 2.953 1.00 0.00 C ATOM 0 H THR A 18 6.747 -0.215 4.274 1.00 0.00 H new ATOM 0 HA THR A 18 7.157 -2.696 5.949 1.00 0.00 H new ATOM 0 HB THR A 18 5.800 -2.346 3.329 1.00 0.00 H new ATOM 0 HG1 THR A 18 5.264 -3.648 5.374 1.00 0.00 H new ATOM 0 HG21 THR A 18 6.860 -4.274 2.214 1.00 0.00 H new ATOM 0 HG22 THR A 18 8.011 -2.936 2.447 1.00 0.00 H new ATOM 0 HG23 THR A 18 8.071 -4.359 3.515 1.00 0.00 H new ATOM 292 N GLU A 19 9.492 -2.888 4.975 1.00 0.00 N ATOM 293 CA GLU A 19 10.949 -2.736 4.692 1.00 0.00 C ATOM 294 C GLU A 19 11.389 -3.807 3.692 1.00 0.00 C ATOM 295 O GLU A 19 11.313 -4.990 3.969 1.00 0.00 O ATOM 296 CB GLU A 19 11.643 -2.938 6.039 1.00 0.00 C ATOM 297 CG GLU A 19 13.101 -2.487 5.934 1.00 0.00 C ATOM 298 CD GLU A 19 13.976 -3.373 6.823 1.00 0.00 C ATOM 299 OE1 GLU A 19 14.145 -3.032 7.982 1.00 0.00 O ATOM 300 OE2 GLU A 19 14.463 -4.376 6.329 1.00 0.00 O ATOM 0 H GLU A 19 9.227 -3.776 5.401 1.00 0.00 H new ATOM 0 HA GLU A 19 11.193 -1.766 4.259 1.00 0.00 H new ATOM 0 HB2 GLU A 19 11.130 -2.368 6.814 1.00 0.00 H new ATOM 0 HB3 GLU A 19 11.596 -3.987 6.331 1.00 0.00 H new ATOM 0 HG2 GLU A 19 13.438 -2.547 4.899 1.00 0.00 H new ATOM 0 HG3 GLU A 19 13.193 -1.445 6.239 1.00 0.00 H new ATOM 307 N ALA A 20 11.837 -3.404 2.530 1.00 0.00 N ATOM 308 CA ALA A 20 12.269 -4.402 1.506 1.00 0.00 C ATOM 309 C ALA A 20 13.311 -3.794 0.563 1.00 0.00 C ATOM 310 O ALA A 20 13.714 -2.656 0.716 1.00 0.00 O ATOM 311 CB ALA A 20 10.993 -4.745 0.738 1.00 0.00 C ATOM 0 H ALA A 20 11.922 -2.428 2.247 1.00 0.00 H new ATOM 0 HA ALA A 20 12.732 -5.279 1.958 1.00 0.00 H new ATOM 0 HB1 ALA A 20 11.221 -5.476 -0.038 1.00 0.00 H new ATOM 0 HB2 ALA A 20 10.256 -5.162 1.424 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.591 -3.842 0.279 1.00 0.00 H new ATOM 317 N VAL A 21 13.746 -4.553 -0.411 1.00 0.00 N ATOM 318 CA VAL A 21 14.764 -4.036 -1.377 1.00 0.00 C ATOM 319 C VAL A 21 14.188 -2.872 -2.179 1.00 0.00 C ATOM 320 O VAL A 21 14.866 -1.910 -2.485 1.00 0.00 O ATOM 321 CB VAL A 21 15.075 -5.218 -2.314 1.00 0.00 C ATOM 322 CG1 VAL A 21 13.827 -5.638 -3.103 1.00 0.00 C ATOM 323 CG2 VAL A 21 16.179 -4.811 -3.293 1.00 0.00 C ATOM 0 H VAL A 21 13.439 -5.511 -0.580 1.00 0.00 H new ATOM 0 HA VAL A 21 15.656 -3.671 -0.868 1.00 0.00 H new ATOM 0 HB VAL A 21 15.402 -6.063 -1.708 1.00 0.00 H new ATOM 0 HG11 VAL A 21 14.074 -6.474 -3.757 1.00 0.00 H new ATOM 0 HG12 VAL A 21 13.042 -5.940 -2.409 1.00 0.00 H new ATOM 0 HG13 VAL A 21 13.477 -4.799 -3.704 1.00 0.00 H new ATOM 0 HG21 VAL A 21 16.402 -5.646 -3.958 1.00 0.00 H new ATOM 0 HG22 VAL A 21 15.846 -3.957 -3.882 1.00 0.00 H new ATOM 0 HG23 VAL A 21 17.077 -4.541 -2.737 1.00 0.00 H new ATOM 333 N ASP A 22 12.944 -2.984 -2.543 1.00 0.00 N ATOM 334 CA ASP A 22 12.285 -1.934 -3.360 1.00 0.00 C ATOM 335 C ASP A 22 10.780 -1.927 -3.086 1.00 0.00 C ATOM 336 O ASP A 22 10.224 -2.904 -2.618 1.00 0.00 O ATOM 337 CB ASP A 22 12.572 -2.357 -4.802 1.00 0.00 C ATOM 338 CG ASP A 22 14.076 -2.303 -5.080 1.00 0.00 C ATOM 339 OD1 ASP A 22 14.650 -1.238 -4.920 1.00 0.00 O ATOM 340 OD2 ASP A 22 14.628 -3.327 -5.447 1.00 0.00 O ATOM 0 H ASP A 22 12.346 -3.775 -2.304 1.00 0.00 H new ATOM 0 HA ASP A 22 12.647 -0.929 -3.141 1.00 0.00 H new ATOM 0 HB2 ASP A 22 12.199 -3.367 -4.973 1.00 0.00 H new ATOM 0 HB3 ASP A 22 12.043 -1.701 -5.493 1.00 0.00 H new ATOM 345 N ALA A 23 10.118 -0.836 -3.372 1.00 0.00 N ATOM 346 CA ALA A 23 8.644 -0.767 -3.128 1.00 0.00 C ATOM 347 C ALA A 23 7.921 -1.818 -3.972 1.00 0.00 C ATOM 348 O ALA A 23 6.861 -2.292 -3.607 1.00 0.00 O ATOM 349 CB ALA A 23 8.227 0.643 -3.549 1.00 0.00 C ATOM 0 H ALA A 23 10.533 0.010 -3.763 1.00 0.00 H new ATOM 0 HA ALA A 23 8.391 -0.965 -2.086 1.00 0.00 H new ATOM 0 HB1 ALA A 23 7.155 0.766 -3.397 1.00 0.00 H new ATOM 0 HB2 ALA A 23 8.765 1.376 -2.948 1.00 0.00 H new ATOM 0 HB3 ALA A 23 8.464 0.793 -4.602 1.00 0.00 H new ATOM 355 N ALA A 24 8.491 -2.195 -5.091 1.00 0.00 N ATOM 356 CA ALA A 24 7.841 -3.230 -5.955 1.00 0.00 C ATOM 357 C ALA A 24 7.680 -4.531 -5.164 1.00 0.00 C ATOM 358 O ALA A 24 6.622 -5.132 -5.147 1.00 0.00 O ATOM 359 CB ALA A 24 8.795 -3.434 -7.134 1.00 0.00 C ATOM 0 H ALA A 24 9.377 -1.831 -5.443 1.00 0.00 H new ATOM 0 HA ALA A 24 6.850 -2.927 -6.292 1.00 0.00 H new ATOM 0 HB1 ALA A 24 8.382 -4.182 -7.811 1.00 0.00 H new ATOM 0 HB2 ALA A 24 8.921 -2.492 -7.667 1.00 0.00 H new ATOM 0 HB3 ALA A 24 9.762 -3.774 -6.765 1.00 0.00 H new ATOM 365 N THR A 25 8.723 -4.955 -4.496 1.00 0.00 N ATOM 366 CA THR A 25 8.643 -6.207 -3.686 1.00 0.00 C ATOM 367 C THR A 25 7.707 -5.985 -2.491 1.00 0.00 C ATOM 368 O THR A 25 6.823 -6.784 -2.225 1.00 0.00 O ATOM 369 CB THR A 25 10.087 -6.478 -3.221 1.00 0.00 C ATOM 370 OG1 THR A 25 10.867 -6.884 -4.336 1.00 0.00 O ATOM 371 CG2 THR A 25 10.111 -7.585 -2.156 1.00 0.00 C ATOM 0 H THR A 25 9.629 -4.486 -4.477 1.00 0.00 H new ATOM 0 HA THR A 25 8.245 -7.051 -4.249 1.00 0.00 H new ATOM 0 HB THR A 25 10.496 -5.565 -2.788 1.00 0.00 H new ATOM 0 HG1 THR A 25 11.738 -7.208 -4.025 1.00 0.00 H new ATOM 0 HG21 THR A 25 11.139 -7.763 -1.839 1.00 0.00 H new ATOM 0 HG22 THR A 25 9.515 -7.277 -1.297 1.00 0.00 H new ATOM 0 HG23 THR A 25 9.696 -8.502 -2.575 1.00 0.00 H new ATOM 379 N ALA A 26 7.899 -4.909 -1.767 1.00 0.00 N ATOM 380 CA ALA A 26 7.027 -4.643 -0.586 1.00 0.00 C ATOM 381 C ALA A 26 5.568 -4.539 -1.025 1.00 0.00 C ATOM 382 O ALA A 26 4.721 -5.263 -0.552 1.00 0.00 O ATOM 383 CB ALA A 26 7.500 -3.306 -0.007 1.00 0.00 C ATOM 0 H ALA A 26 8.619 -4.208 -1.943 1.00 0.00 H new ATOM 0 HA ALA A 26 7.092 -5.444 0.150 1.00 0.00 H new ATOM 0 HB1 ALA A 26 6.897 -3.054 0.866 1.00 0.00 H new ATOM 0 HB2 ALA A 26 8.547 -3.386 0.286 1.00 0.00 H new ATOM 0 HB3 ALA A 26 7.393 -2.525 -0.760 1.00 0.00 H new ATOM 389 N GLU A 27 5.280 -3.633 -1.930 1.00 0.00 N ATOM 390 CA GLU A 27 3.872 -3.436 -2.421 1.00 0.00 C ATOM 391 C GLU A 27 3.146 -4.771 -2.654 1.00 0.00 C ATOM 392 O GLU A 27 1.959 -4.884 -2.407 1.00 0.00 O ATOM 393 CB GLU A 27 4.019 -2.667 -3.736 1.00 0.00 C ATOM 394 CG GLU A 27 2.636 -2.308 -4.283 1.00 0.00 C ATOM 395 CD GLU A 27 2.737 -2.030 -5.784 1.00 0.00 C ATOM 396 OE1 GLU A 27 3.731 -1.454 -6.194 1.00 0.00 O ATOM 397 OE2 GLU A 27 1.818 -2.397 -6.497 1.00 0.00 O ATOM 0 H GLU A 27 5.968 -3.012 -2.356 1.00 0.00 H new ATOM 0 HA GLU A 27 3.270 -2.902 -1.686 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.603 -1.761 -3.575 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.562 -3.271 -4.463 1.00 0.00 H new ATOM 0 HG2 GLU A 27 1.938 -3.125 -4.100 1.00 0.00 H new ATOM 0 HG3 GLU A 27 2.245 -1.432 -3.766 1.00 0.00 H new ATOM 404 N LYS A 28 3.850 -5.788 -3.095 1.00 0.00 N ATOM 405 CA LYS A 28 3.189 -7.115 -3.300 1.00 0.00 C ATOM 406 C LYS A 28 2.709 -7.626 -1.943 1.00 0.00 C ATOM 407 O LYS A 28 1.589 -8.077 -1.794 1.00 0.00 O ATOM 408 CB LYS A 28 4.271 -8.035 -3.871 1.00 0.00 C ATOM 409 CG LYS A 28 4.779 -7.473 -5.200 1.00 0.00 C ATOM 410 CD LYS A 28 6.208 -7.964 -5.445 1.00 0.00 C ATOM 411 CE LYS A 28 6.172 -9.247 -6.279 1.00 0.00 C ATOM 412 NZ LYS A 28 6.191 -8.786 -7.695 1.00 0.00 N ATOM 0 H LYS A 28 4.844 -5.757 -3.320 1.00 0.00 H new ATOM 0 HA LYS A 28 2.331 -7.065 -3.971 1.00 0.00 H new ATOM 0 HB2 LYS A 28 5.096 -8.124 -3.164 1.00 0.00 H new ATOM 0 HB3 LYS A 28 3.868 -9.037 -4.019 1.00 0.00 H new ATOM 0 HG2 LYS A 28 4.128 -7.791 -6.015 1.00 0.00 H new ATOM 0 HG3 LYS A 28 4.755 -6.383 -5.180 1.00 0.00 H new ATOM 0 HD2 LYS A 28 6.783 -7.197 -5.963 1.00 0.00 H new ATOM 0 HD3 LYS A 28 6.708 -8.150 -4.494 1.00 0.00 H new ATOM 0 HE2 LYS A 28 7.029 -9.885 -6.060 1.00 0.00 H new ATOM 0 HE3 LYS A 28 5.277 -9.831 -6.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 6.168 -9.610 -8.329 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 5.360 -8.187 -7.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.058 -8.238 -7.870 1.00 0.00 H new ATOM 426 N VAL A 29 3.548 -7.516 -0.945 1.00 0.00 N ATOM 427 CA VAL A 29 3.150 -7.948 0.427 1.00 0.00 C ATOM 428 C VAL A 29 2.055 -7.006 0.933 1.00 0.00 C ATOM 429 O VAL A 29 1.139 -7.417 1.619 1.00 0.00 O ATOM 430 CB VAL A 29 4.437 -7.827 1.271 1.00 0.00 C ATOM 431 CG1 VAL A 29 4.114 -7.811 2.775 1.00 0.00 C ATOM 432 CG2 VAL A 29 5.350 -9.017 0.967 1.00 0.00 C ATOM 0 H VAL A 29 4.495 -7.144 -1.022 1.00 0.00 H new ATOM 0 HA VAL A 29 2.753 -8.962 0.470 1.00 0.00 H new ATOM 0 HB VAL A 29 4.932 -6.891 1.014 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.039 -7.725 3.345 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.469 -6.961 3.000 1.00 0.00 H new ATOM 0 HG13 VAL A 29 3.605 -8.735 3.048 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.261 -8.937 1.560 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.834 -9.944 1.217 1.00 0.00 H new ATOM 0 HG23 VAL A 29 5.606 -9.018 -0.093 1.00 0.00 H new ATOM 442 N LEU A 30 2.150 -5.742 0.608 1.00 0.00 N ATOM 443 CA LEU A 30 1.116 -4.779 1.077 1.00 0.00 C ATOM 444 C LEU A 30 -0.215 -5.140 0.423 1.00 0.00 C ATOM 445 O LEU A 30 -1.266 -4.989 1.010 1.00 0.00 O ATOM 446 CB LEU A 30 1.616 -3.392 0.636 1.00 0.00 C ATOM 447 CG LEU A 30 2.746 -2.843 1.558 1.00 0.00 C ATOM 448 CD1 LEU A 30 2.152 -2.116 2.759 1.00 0.00 C ATOM 449 CD2 LEU A 30 3.676 -3.944 2.080 1.00 0.00 C ATOM 0 H LEU A 30 2.896 -5.339 0.041 1.00 0.00 H new ATOM 0 HA LEU A 30 0.962 -4.798 2.156 1.00 0.00 H new ATOM 0 HB2 LEU A 30 1.984 -3.451 -0.388 1.00 0.00 H new ATOM 0 HB3 LEU A 30 0.781 -2.692 0.635 1.00 0.00 H new ATOM 0 HG LEU A 30 3.330 -2.160 0.941 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.956 -1.740 3.391 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.541 -1.282 2.414 1.00 0.00 H new ATOM 0 HD13 LEU A 30 1.533 -2.806 3.332 1.00 0.00 H new ATOM 0 HD21 LEU A 30 4.443 -3.501 2.716 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.098 -4.665 2.657 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.150 -4.449 1.238 1.00 0.00 H new ATOM 461 N LYS A 31 -0.167 -5.667 -0.778 1.00 0.00 N ATOM 462 CA LYS A 31 -1.424 -6.098 -1.461 1.00 0.00 C ATOM 463 C LYS A 31 -2.039 -7.225 -0.644 1.00 0.00 C ATOM 464 O LYS A 31 -3.226 -7.253 -0.381 1.00 0.00 O ATOM 465 CB LYS A 31 -0.982 -6.639 -2.821 1.00 0.00 C ATOM 466 CG LYS A 31 -2.132 -6.514 -3.828 1.00 0.00 C ATOM 467 CD LYS A 31 -3.182 -7.604 -3.565 1.00 0.00 C ATOM 468 CE LYS A 31 -2.532 -8.992 -3.659 1.00 0.00 C ATOM 469 NZ LYS A 31 -3.365 -9.753 -4.633 1.00 0.00 N ATOM 0 H LYS A 31 0.689 -5.816 -1.313 1.00 0.00 H new ATOM 0 HA LYS A 31 -2.150 -5.292 -1.566 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -0.113 -6.087 -3.177 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -0.680 -7.682 -2.727 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -2.591 -5.529 -3.748 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -1.748 -6.605 -4.844 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -3.623 -7.466 -2.578 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -3.992 -7.523 -4.290 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -1.498 -8.920 -3.998 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -2.515 -9.485 -2.687 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -2.978 -10.712 -4.746 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -4.342 -9.813 -4.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -3.357 -9.266 -5.552 1.00 0.00 H new ATOM 483 N GLN A 32 -1.213 -8.148 -0.222 1.00 0.00 N ATOM 484 CA GLN A 32 -1.705 -9.286 0.611 1.00 0.00 C ATOM 485 C GLN A 32 -2.435 -8.736 1.841 1.00 0.00 C ATOM 486 O GLN A 32 -3.471 -9.233 2.237 1.00 0.00 O ATOM 487 CB GLN A 32 -0.455 -10.054 1.023 1.00 0.00 C ATOM 488 CG GLN A 32 -0.212 -11.202 0.042 1.00 0.00 C ATOM 489 CD GLN A 32 -0.915 -12.464 0.547 1.00 0.00 C ATOM 490 OE1 GLN A 32 -1.960 -12.385 1.161 1.00 0.00 O ATOM 491 NE2 GLN A 32 -0.382 -13.631 0.312 1.00 0.00 N ATOM 0 H GLN A 32 -0.213 -8.162 -0.420 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.405 -9.927 0.075 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.406 -9.386 1.037 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.572 -10.445 2.034 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.587 -10.935 -0.946 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.857 -11.386 -0.061 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.496 -13.696 -0.204 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.843 -14.478 0.644 1.00 0.00 H new ATOM 500 N TYR A 33 -1.910 -7.681 2.419 1.00 0.00 N ATOM 501 CA TYR A 33 -2.583 -7.055 3.598 1.00 0.00 C ATOM 502 C TYR A 33 -3.937 -6.500 3.141 1.00 0.00 C ATOM 503 O TYR A 33 -4.939 -6.631 3.818 1.00 0.00 O ATOM 504 CB TYR A 33 -1.643 -5.925 4.039 1.00 0.00 C ATOM 505 CG TYR A 33 -2.278 -5.151 5.161 1.00 0.00 C ATOM 506 CD1 TYR A 33 -2.238 -5.660 6.457 1.00 0.00 C ATOM 507 CD2 TYR A 33 -2.917 -3.934 4.900 1.00 0.00 C ATOM 508 CE1 TYR A 33 -2.835 -4.956 7.502 1.00 0.00 C ATOM 509 CE2 TYR A 33 -3.514 -3.225 5.945 1.00 0.00 C ATOM 510 CZ TYR A 33 -3.474 -3.735 7.249 1.00 0.00 C ATOM 511 OH TYR A 33 -4.065 -3.038 8.283 1.00 0.00 O ATOM 0 H TYR A 33 -1.045 -7.228 2.124 1.00 0.00 H new ATOM 0 HA TYR A 33 -2.767 -7.751 4.417 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.688 -6.338 4.363 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -1.435 -5.263 3.199 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -1.744 -6.600 6.652 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -2.949 -3.544 3.893 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -2.805 -5.352 8.506 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -4.006 -2.284 5.748 1.00 0.00 H new ATOM 0 HH TYR A 33 -4.462 -2.212 7.936 1.00 0.00 H new ATOM 521 N ILE A 34 -3.961 -5.898 1.981 1.00 0.00 N ATOM 522 CA ILE A 34 -5.238 -5.341 1.438 1.00 0.00 C ATOM 523 C ILE A 34 -6.206 -6.494 1.143 1.00 0.00 C ATOM 524 O ILE A 34 -7.411 -6.337 1.204 1.00 0.00 O ATOM 525 CB ILE A 34 -4.833 -4.623 0.142 1.00 0.00 C ATOM 526 CG1 ILE A 34 -3.833 -3.490 0.477 1.00 0.00 C ATOM 527 CG2 ILE A 34 -6.080 -4.074 -0.575 1.00 0.00 C ATOM 528 CD1 ILE A 34 -4.552 -2.248 1.018 1.00 0.00 C ATOM 0 H ILE A 34 -3.146 -5.767 1.382 1.00 0.00 H new ATOM 0 HA ILE A 34 -5.739 -4.665 2.131 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.348 -5.328 -0.533 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.113 -3.845 1.214 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -3.269 -3.225 -0.417 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.779 -3.567 -1.492 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -6.751 -4.897 -0.819 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.594 -3.368 0.078 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.820 -1.473 1.243 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -5.253 -1.879 0.270 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.095 -2.509 1.927 1.00 0.00 H new ATOM 540 N ASN A 35 -5.679 -7.651 0.824 1.00 0.00 N ATOM 541 CA ASN A 35 -6.552 -8.828 0.523 1.00 0.00 C ATOM 542 C ASN A 35 -7.438 -9.157 1.728 1.00 0.00 C ATOM 543 O ASN A 35 -8.526 -9.682 1.583 1.00 0.00 O ATOM 544 CB ASN A 35 -5.586 -9.981 0.238 1.00 0.00 C ATOM 545 CG ASN A 35 -6.355 -11.154 -0.373 1.00 0.00 C ATOM 546 OD1 ASN A 35 -7.507 -11.372 -0.055 1.00 0.00 O ATOM 547 ND2 ASN A 35 -5.762 -11.924 -1.243 1.00 0.00 N ATOM 0 H ASN A 35 -4.677 -7.831 0.759 1.00 0.00 H new ATOM 0 HA ASN A 35 -7.219 -8.638 -0.318 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -4.802 -9.652 -0.444 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -5.096 -10.295 1.160 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -6.266 -12.709 -1.656 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -4.795 -11.741 -1.510 1.00 0.00 H new ATOM 554 N ASP A 36 -6.978 -8.850 2.915 1.00 0.00 N ATOM 555 CA ASP A 36 -7.788 -9.141 4.137 1.00 0.00 C ATOM 556 C ASP A 36 -8.893 -8.094 4.300 1.00 0.00 C ATOM 557 O ASP A 36 -10.035 -8.422 4.563 1.00 0.00 O ATOM 558 CB ASP A 36 -6.799 -9.063 5.301 1.00 0.00 C ATOM 559 CG ASP A 36 -6.108 -10.416 5.476 1.00 0.00 C ATOM 560 OD1 ASP A 36 -6.755 -11.332 5.956 1.00 0.00 O ATOM 561 OD2 ASP A 36 -4.943 -10.514 5.127 1.00 0.00 O ATOM 0 H ASP A 36 -6.075 -8.410 3.091 1.00 0.00 H new ATOM 0 HA ASP A 36 -8.277 -10.114 4.085 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -6.058 -8.286 5.111 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -7.321 -8.788 6.218 1.00 0.00 H new ATOM 566 N ASN A 37 -8.558 -6.838 4.143 1.00 0.00 N ATOM 567 CA ASN A 37 -9.586 -5.761 4.286 1.00 0.00 C ATOM 568 C ASN A 37 -10.548 -5.788 3.095 1.00 0.00 C ATOM 569 O ASN A 37 -11.695 -5.398 3.206 1.00 0.00 O ATOM 570 CB ASN A 37 -8.796 -4.450 4.306 1.00 0.00 C ATOM 571 CG ASN A 37 -7.991 -4.358 5.604 1.00 0.00 C ATOM 572 OD1 ASN A 37 -7.425 -5.335 6.052 1.00 0.00 O ATOM 573 ND2 ASN A 37 -7.917 -3.216 6.231 1.00 0.00 N ATOM 0 H ASN A 37 -7.617 -6.511 3.922 1.00 0.00 H new ATOM 0 HA ASN A 37 -10.188 -5.885 5.186 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -8.127 -4.403 3.447 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -9.476 -3.602 4.227 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -7.384 -3.144 7.097 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -8.392 -2.396 5.855 1.00 0.00 H new ATOM 580 N GLY A 38 -10.086 -6.245 1.958 1.00 0.00 N ATOM 581 CA GLY A 38 -10.966 -6.299 0.754 1.00 0.00 C ATOM 582 C GLY A 38 -11.025 -4.918 0.101 1.00 0.00 C ATOM 583 O GLY A 38 -12.015 -4.550 -0.502 1.00 0.00 O ATOM 0 H GLY A 38 -9.135 -6.583 1.813 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -10.584 -7.032 0.044 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -11.968 -6.622 1.037 1.00 0.00 H new ATOM 587 N ILE A 39 -9.969 -4.152 0.218 1.00 0.00 N ATOM 588 CA ILE A 39 -9.955 -2.789 -0.394 1.00 0.00 C ATOM 589 C ILE A 39 -8.952 -2.744 -1.552 1.00 0.00 C ATOM 590 O ILE A 39 -7.887 -2.167 -1.440 1.00 0.00 O ATOM 591 CB ILE A 39 -9.523 -1.846 0.737 1.00 0.00 C ATOM 592 CG1 ILE A 39 -10.516 -1.942 1.909 1.00 0.00 C ATOM 593 CG2 ILE A 39 -9.476 -0.404 0.222 1.00 0.00 C ATOM 594 CD1 ILE A 39 -11.929 -1.559 1.448 1.00 0.00 C ATOM 0 H ILE A 39 -9.115 -4.413 0.712 1.00 0.00 H new ATOM 0 HA ILE A 39 -10.925 -2.508 -0.803 1.00 0.00 H new ATOM 0 HB ILE A 39 -8.531 -2.139 1.082 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -10.520 -2.956 2.308 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -10.199 -1.282 2.717 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -9.169 0.261 1.029 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -8.761 -0.334 -0.598 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -10.465 -0.112 -0.132 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -12.618 -1.632 2.289 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -11.924 -0.536 1.071 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -12.249 -2.236 0.656 1.00 0.00 H new ATOM 606 N ASP A 40 -9.290 -3.348 -2.663 1.00 0.00 N ATOM 607 CA ASP A 40 -8.366 -3.346 -3.836 1.00 0.00 C ATOM 608 C ASP A 40 -9.030 -2.647 -5.025 1.00 0.00 C ATOM 609 O ASP A 40 -9.885 -3.208 -5.685 1.00 0.00 O ATOM 610 CB ASP A 40 -8.120 -4.822 -4.150 1.00 0.00 C ATOM 611 CG ASP A 40 -7.114 -4.940 -5.296 1.00 0.00 C ATOM 612 OD1 ASP A 40 -7.409 -4.442 -6.370 1.00 0.00 O ATOM 613 OD2 ASP A 40 -6.066 -5.526 -5.081 1.00 0.00 O ATOM 0 H ASP A 40 -10.169 -3.844 -2.808 1.00 0.00 H new ATOM 0 HA ASP A 40 -7.437 -2.814 -3.631 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -7.741 -5.335 -3.266 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -9.057 -5.308 -4.423 1.00 0.00 H new ATOM 618 N GLY A 41 -8.644 -1.426 -5.298 1.00 0.00 N ATOM 619 CA GLY A 41 -9.252 -0.683 -6.441 1.00 0.00 C ATOM 620 C GLY A 41 -8.150 -0.038 -7.284 1.00 0.00 C ATOM 621 O GLY A 41 -7.711 -0.594 -8.273 1.00 0.00 O ATOM 0 H GLY A 41 -7.933 -0.912 -4.777 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -9.842 -1.363 -7.056 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -9.933 0.082 -6.068 1.00 0.00 H new ATOM 625 N GLU A 42 -7.707 1.134 -6.903 1.00 0.00 N ATOM 626 CA GLU A 42 -6.636 1.825 -7.683 1.00 0.00 C ATOM 627 C GLU A 42 -5.547 2.354 -6.747 1.00 0.00 C ATOM 628 O GLU A 42 -5.809 3.155 -5.869 1.00 0.00 O ATOM 629 CB GLU A 42 -7.346 2.987 -8.387 1.00 0.00 C ATOM 630 CG GLU A 42 -7.540 2.655 -9.868 1.00 0.00 C ATOM 631 CD GLU A 42 -8.812 3.331 -10.381 1.00 0.00 C ATOM 632 OE1 GLU A 42 -9.005 4.496 -10.075 1.00 0.00 O ATOM 633 OE2 GLU A 42 -9.572 2.673 -11.072 1.00 0.00 O ATOM 0 H GLU A 42 -8.042 1.642 -6.084 1.00 0.00 H new ATOM 0 HA GLU A 42 -6.146 1.154 -8.389 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -8.312 3.173 -7.917 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -6.760 3.900 -8.283 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -6.678 2.994 -10.443 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -7.609 1.576 -10.003 1.00 0.00 H new ATOM 640 N TRP A 43 -4.327 1.916 -6.935 1.00 0.00 N ATOM 641 CA TRP A 43 -3.214 2.396 -6.064 1.00 0.00 C ATOM 642 C TRP A 43 -2.470 3.534 -6.765 1.00 0.00 C ATOM 643 O TRP A 43 -2.604 3.730 -7.959 1.00 0.00 O ATOM 644 CB TRP A 43 -2.263 1.206 -5.899 1.00 0.00 C ATOM 645 CG TRP A 43 -2.865 0.113 -5.065 1.00 0.00 C ATOM 646 CD1 TRP A 43 -4.182 -0.197 -4.956 1.00 0.00 C ATOM 647 CD2 TRP A 43 -2.160 -0.832 -4.219 1.00 0.00 C ATOM 648 NE1 TRP A 43 -4.314 -1.287 -4.120 1.00 0.00 N ATOM 649 CE2 TRP A 43 -3.098 -1.707 -3.632 1.00 0.00 C ATOM 650 CE3 TRP A 43 -0.803 -1.010 -3.913 1.00 0.00 C ATOM 651 CZ2 TRP A 43 -2.705 -2.726 -2.771 1.00 0.00 C ATOM 652 CZ3 TRP A 43 -0.402 -2.033 -3.041 1.00 0.00 C ATOM 653 CH2 TRP A 43 -1.350 -2.888 -2.471 1.00 0.00 C ATOM 0 H TRP A 43 -4.055 1.246 -7.655 1.00 0.00 H new ATOM 0 HA TRP A 43 -3.585 2.760 -5.106 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -2.004 0.811 -6.881 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -1.336 1.545 -5.437 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -4.993 0.324 -5.443 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -5.205 -1.728 -3.892 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -0.063 -0.356 -4.351 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -3.441 -3.387 -2.338 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 0.645 -2.161 -2.809 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -1.035 -3.673 -1.799 1.00 0.00 H new ATOM 664 N THR A 44 -1.669 4.266 -6.038 1.00 0.00 N ATOM 665 CA THR A 44 -0.886 5.376 -6.658 1.00 0.00 C ATOM 666 C THR A 44 0.401 5.596 -5.865 1.00 0.00 C ATOM 667 O THR A 44 0.384 5.691 -4.652 1.00 0.00 O ATOM 668 CB THR A 44 -1.777 6.619 -6.592 1.00 0.00 C ATOM 669 OG1 THR A 44 -2.119 6.889 -5.242 1.00 0.00 O ATOM 670 CG2 THR A 44 -3.050 6.390 -7.410 1.00 0.00 C ATOM 0 H THR A 44 -1.522 4.143 -5.036 1.00 0.00 H new ATOM 0 HA THR A 44 -0.608 5.152 -7.688 1.00 0.00 H new ATOM 0 HB THR A 44 -1.235 7.470 -7.005 1.00 0.00 H new ATOM 0 HG1 THR A 44 -2.688 7.686 -5.202 1.00 0.00 H new ATOM 0 HG21 THR A 44 -3.680 7.278 -7.359 1.00 0.00 H new ATOM 0 HG22 THR A 44 -2.785 6.192 -8.449 1.00 0.00 H new ATOM 0 HG23 THR A 44 -3.594 5.536 -7.006 1.00 0.00 H new ATOM 678 N TYR A 45 1.515 5.669 -6.542 1.00 0.00 N ATOM 679 CA TYR A 45 2.814 5.874 -5.837 1.00 0.00 C ATOM 680 C TYR A 45 3.047 7.375 -5.602 1.00 0.00 C ATOM 681 O TYR A 45 2.365 8.212 -6.163 1.00 0.00 O ATOM 682 CB TYR A 45 3.872 5.297 -6.791 1.00 0.00 C ATOM 683 CG TYR A 45 5.263 5.561 -6.253 1.00 0.00 C ATOM 684 CD1 TYR A 45 5.776 4.776 -5.215 1.00 0.00 C ATOM 685 CD2 TYR A 45 6.035 6.597 -6.794 1.00 0.00 C ATOM 686 CE1 TYR A 45 7.061 5.025 -4.717 1.00 0.00 C ATOM 687 CE2 TYR A 45 7.320 6.847 -6.296 1.00 0.00 C ATOM 688 CZ TYR A 45 7.833 6.061 -5.257 1.00 0.00 C ATOM 689 OH TYR A 45 9.099 6.306 -4.766 1.00 0.00 O ATOM 0 H TYR A 45 1.582 5.595 -7.557 1.00 0.00 H new ATOM 0 HA TYR A 45 2.846 5.392 -4.860 1.00 0.00 H new ATOM 0 HB2 TYR A 45 3.718 4.225 -6.910 1.00 0.00 H new ATOM 0 HB3 TYR A 45 3.765 5.746 -7.778 1.00 0.00 H new ATOM 0 HD1 TYR A 45 5.181 3.977 -4.797 1.00 0.00 H new ATOM 0 HD2 TYR A 45 5.639 7.203 -7.595 1.00 0.00 H new ATOM 0 HE1 TYR A 45 7.457 4.418 -3.916 1.00 0.00 H new ATOM 0 HE2 TYR A 45 7.915 7.646 -6.713 1.00 0.00 H new ATOM 0 HH TYR A 45 9.498 7.058 -5.252 1.00 0.00 H new ATOM 699 N ASP A 46 4.016 7.714 -4.788 1.00 0.00 N ATOM 700 CA ASP A 46 4.312 9.157 -4.525 1.00 0.00 C ATOM 701 C ASP A 46 5.824 9.363 -4.417 1.00 0.00 C ATOM 702 O ASP A 46 6.498 8.683 -3.666 1.00 0.00 O ATOM 703 CB ASP A 46 3.636 9.498 -3.189 1.00 0.00 C ATOM 704 CG ASP A 46 2.150 9.124 -3.239 1.00 0.00 C ATOM 705 OD1 ASP A 46 1.440 9.703 -4.045 1.00 0.00 O ATOM 706 OD2 ASP A 46 1.749 8.266 -2.470 1.00 0.00 O ATOM 0 H ASP A 46 4.616 7.053 -4.294 1.00 0.00 H new ATOM 0 HA ASP A 46 3.944 9.795 -5.328 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.127 8.961 -2.377 1.00 0.00 H new ATOM 0 HB3 ASP A 46 3.744 10.562 -2.979 1.00 0.00 H new ATOM 711 N ASP A 47 6.359 10.299 -5.159 1.00 0.00 N ATOM 712 CA ASP A 47 7.832 10.558 -5.100 1.00 0.00 C ATOM 713 C ASP A 47 8.210 11.290 -3.801 1.00 0.00 C ATOM 714 O ASP A 47 9.375 11.510 -3.529 1.00 0.00 O ATOM 715 CB ASP A 47 8.132 11.436 -6.316 1.00 0.00 C ATOM 716 CG ASP A 47 8.646 10.566 -7.465 1.00 0.00 C ATOM 717 OD1 ASP A 47 9.804 10.186 -7.423 1.00 0.00 O ATOM 718 OD2 ASP A 47 7.871 10.294 -8.368 1.00 0.00 O ATOM 0 H ASP A 47 5.841 10.896 -5.804 1.00 0.00 H new ATOM 0 HA ASP A 47 8.405 9.631 -5.111 1.00 0.00 H new ATOM 0 HB2 ASP A 47 7.232 11.968 -6.624 1.00 0.00 H new ATOM 0 HB3 ASP A 47 8.875 12.191 -6.058 1.00 0.00 H new ATOM 723 N ALA A 48 7.240 11.667 -2.995 1.00 0.00 N ATOM 724 CA ALA A 48 7.551 12.382 -1.715 1.00 0.00 C ATOM 725 C ALA A 48 8.487 11.535 -0.846 1.00 0.00 C ATOM 726 O ALA A 48 9.647 11.854 -0.670 1.00 0.00 O ATOM 727 CB ALA A 48 6.197 12.557 -1.022 1.00 0.00 C ATOM 0 H ALA A 48 6.248 11.509 -3.170 1.00 0.00 H new ATOM 0 HA ALA A 48 8.052 13.335 -1.887 1.00 0.00 H new ATOM 0 HB1 ALA A 48 6.338 13.075 -0.073 1.00 0.00 H new ATOM 0 HB2 ALA A 48 5.535 13.143 -1.660 1.00 0.00 H new ATOM 0 HB3 ALA A 48 5.753 11.579 -0.839 1.00 0.00 H new ATOM 733 N THR A 49 7.982 10.458 -0.306 1.00 0.00 N ATOM 734 CA THR A 49 8.819 9.571 0.554 1.00 0.00 C ATOM 735 C THR A 49 8.526 8.107 0.215 1.00 0.00 C ATOM 736 O THR A 49 8.429 7.265 1.086 1.00 0.00 O ATOM 737 CB THR A 49 8.387 9.894 1.989 1.00 0.00 C ATOM 738 OG1 THR A 49 9.150 9.113 2.898 1.00 0.00 O ATOM 739 CG2 THR A 49 6.899 9.575 2.162 1.00 0.00 C ATOM 0 H THR A 49 7.016 10.152 -0.425 1.00 0.00 H new ATOM 0 HA THR A 49 9.888 9.727 0.411 1.00 0.00 H new ATOM 0 HB THR A 49 8.554 10.952 2.189 1.00 0.00 H new ATOM 0 HG1 THR A 49 9.106 8.170 2.636 1.00 0.00 H new ATOM 0 HG21 THR A 49 6.594 9.805 3.183 1.00 0.00 H new ATOM 0 HG22 THR A 49 6.315 10.175 1.464 1.00 0.00 H new ATOM 0 HG23 THR A 49 6.728 8.517 1.962 1.00 0.00 H new ATOM 747 N LYS A 50 8.362 7.812 -1.048 1.00 0.00 N ATOM 748 CA LYS A 50 8.049 6.414 -1.481 1.00 0.00 C ATOM 749 C LYS A 50 6.768 5.917 -0.803 1.00 0.00 C ATOM 750 O LYS A 50 6.741 4.859 -0.204 1.00 0.00 O ATOM 751 CB LYS A 50 9.253 5.552 -1.074 1.00 0.00 C ATOM 752 CG LYS A 50 10.524 6.102 -1.727 1.00 0.00 C ATOM 753 CD LYS A 50 11.537 4.969 -1.908 1.00 0.00 C ATOM 754 CE LYS A 50 11.382 4.363 -3.305 1.00 0.00 C ATOM 755 NZ LYS A 50 12.766 4.012 -3.728 1.00 0.00 N ATOM 0 H LYS A 50 8.432 8.488 -1.809 1.00 0.00 H new ATOM 0 HA LYS A 50 7.880 6.362 -2.556 1.00 0.00 H new ATOM 0 HB2 LYS A 50 9.361 5.550 0.011 1.00 0.00 H new ATOM 0 HB3 LYS A 50 9.093 4.518 -1.380 1.00 0.00 H new ATOM 0 HG2 LYS A 50 10.286 6.548 -2.692 1.00 0.00 H new ATOM 0 HG3 LYS A 50 10.951 6.891 -1.108 1.00 0.00 H new ATOM 0 HD2 LYS A 50 12.550 5.348 -1.775 1.00 0.00 H new ATOM 0 HD3 LYS A 50 11.381 4.203 -1.148 1.00 0.00 H new ATOM 0 HE2 LYS A 50 10.740 3.482 -3.284 1.00 0.00 H new ATOM 0 HE3 LYS A 50 10.926 5.073 -3.995 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 12.742 3.590 -4.678 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 13.352 4.871 -3.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 13.172 3.329 -3.056 1.00 0.00 H new ATOM 769 N THR A 51 5.703 6.674 -0.910 1.00 0.00 N ATOM 770 CA THR A 51 4.410 6.254 -0.291 1.00 0.00 C ATOM 771 C THR A 51 3.527 5.592 -1.354 1.00 0.00 C ATOM 772 O THR A 51 3.855 5.591 -2.526 1.00 0.00 O ATOM 773 CB THR A 51 3.765 7.550 0.209 1.00 0.00 C ATOM 774 OG1 THR A 51 4.714 8.289 0.962 1.00 0.00 O ATOM 775 CG2 THR A 51 2.559 7.219 1.092 1.00 0.00 C ATOM 0 H THR A 51 5.675 7.567 -1.401 1.00 0.00 H new ATOM 0 HA THR A 51 4.546 5.535 0.517 1.00 0.00 H new ATOM 0 HB THR A 51 3.435 8.142 -0.645 1.00 0.00 H new ATOM 0 HG1 THR A 51 4.303 9.120 1.281 1.00 0.00 H new ATOM 0 HG21 THR A 51 2.103 8.143 1.446 1.00 0.00 H new ATOM 0 HG22 THR A 51 1.829 6.652 0.514 1.00 0.00 H new ATOM 0 HG23 THR A 51 2.885 6.625 1.946 1.00 0.00 H new ATOM 783 N TRP A 52 2.417 5.026 -0.955 1.00 0.00 N ATOM 784 CA TRP A 52 1.517 4.359 -1.940 1.00 0.00 C ATOM 785 C TRP A 52 0.053 4.694 -1.645 1.00 0.00 C ATOM 786 O TRP A 52 -0.249 5.529 -0.814 1.00 0.00 O ATOM 787 CB TRP A 52 1.746 2.868 -1.735 1.00 0.00 C ATOM 788 CG TRP A 52 2.999 2.433 -2.415 1.00 0.00 C ATOM 789 CD1 TRP A 52 4.205 2.287 -1.824 1.00 0.00 C ATOM 790 CD2 TRP A 52 3.175 2.066 -3.803 1.00 0.00 C ATOM 791 NE1 TRP A 52 5.118 1.865 -2.777 1.00 0.00 N ATOM 792 CE2 TRP A 52 4.525 1.713 -4.016 1.00 0.00 C ATOM 793 CE3 TRP A 52 2.292 2.014 -4.886 1.00 0.00 C ATOM 794 CZ2 TRP A 52 4.985 1.319 -5.274 1.00 0.00 C ATOM 795 CZ3 TRP A 52 2.745 1.618 -6.155 1.00 0.00 C ATOM 796 CH2 TRP A 52 4.091 1.271 -6.349 1.00 0.00 C ATOM 0 H TRP A 52 2.096 4.998 0.013 1.00 0.00 H new ATOM 0 HA TRP A 52 1.726 4.683 -2.960 1.00 0.00 H new ATOM 0 HB2 TRP A 52 1.808 2.647 -0.669 1.00 0.00 H new ATOM 0 HB3 TRP A 52 0.898 2.307 -2.128 1.00 0.00 H new ATOM 0 HD1 TRP A 52 4.422 2.469 -0.782 1.00 0.00 H new ATOM 0 HE1 TRP A 52 6.105 1.689 -2.588 1.00 0.00 H new ATOM 0 HE3 TRP A 52 1.255 2.280 -4.746 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 6.022 1.054 -5.416 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 2.055 1.580 -6.985 1.00 0.00 H new ATOM 0 HH2 TRP A 52 4.436 0.967 -7.326 1.00 0.00 H new ATOM 807 N THR A 53 -0.858 4.031 -2.317 1.00 0.00 N ATOM 808 CA THR A 53 -2.311 4.284 -2.078 1.00 0.00 C ATOM 809 C THR A 53 -3.137 3.066 -2.509 1.00 0.00 C ATOM 810 O THR A 53 -2.619 2.119 -3.067 1.00 0.00 O ATOM 811 CB THR A 53 -2.663 5.500 -2.938 1.00 0.00 C ATOM 812 OG1 THR A 53 -1.627 6.467 -2.846 1.00 0.00 O ATOM 813 CG2 THR A 53 -3.976 6.112 -2.448 1.00 0.00 C ATOM 0 H THR A 53 -0.655 3.323 -3.023 1.00 0.00 H new ATOM 0 HA THR A 53 -2.525 4.462 -1.024 1.00 0.00 H new ATOM 0 HB THR A 53 -2.774 5.186 -3.976 1.00 0.00 H new ATOM 0 HG1 THR A 53 -1.433 6.824 -3.738 1.00 0.00 H new ATOM 0 HG21 THR A 53 -4.225 6.978 -3.061 1.00 0.00 H new ATOM 0 HG22 THR A 53 -4.773 5.372 -2.524 1.00 0.00 H new ATOM 0 HG23 THR A 53 -3.867 6.423 -1.409 1.00 0.00 H new ATOM 821 N VAL A 54 -4.420 3.085 -2.242 1.00 0.00 N ATOM 822 CA VAL A 54 -5.300 1.930 -2.621 1.00 0.00 C ATOM 823 C VAL A 54 -6.770 2.293 -2.364 1.00 0.00 C ATOM 824 O VAL A 54 -7.350 1.911 -1.366 1.00 0.00 O ATOM 825 CB VAL A 54 -4.844 0.754 -1.726 1.00 0.00 C ATOM 826 CG1 VAL A 54 -4.817 1.191 -0.264 1.00 0.00 C ATOM 827 CG2 VAL A 54 -5.799 -0.439 -1.869 1.00 0.00 C ATOM 0 H VAL A 54 -4.900 3.854 -1.775 1.00 0.00 H new ATOM 0 HA VAL A 54 -5.220 1.670 -3.677 1.00 0.00 H new ATOM 0 HB VAL A 54 -3.845 0.455 -2.044 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -4.495 0.357 0.359 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -4.122 2.022 -0.145 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -5.815 1.507 0.040 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -5.460 -1.255 -1.231 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -6.803 -0.139 -1.571 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -5.813 -0.772 -2.907 1.00 0.00 H new ATOM 837 N THR A 55 -7.369 3.029 -3.265 1.00 0.00 N ATOM 838 CA THR A 55 -8.799 3.427 -3.090 1.00 0.00 C ATOM 839 C THR A 55 -9.724 2.331 -3.626 1.00 0.00 C ATOM 840 O THR A 55 -9.566 1.866 -4.739 1.00 0.00 O ATOM 841 CB THR A 55 -8.955 4.708 -3.912 1.00 0.00 C ATOM 842 OG1 THR A 55 -7.819 5.538 -3.715 1.00 0.00 O ATOM 843 CG2 THR A 55 -10.215 5.451 -3.467 1.00 0.00 C ATOM 0 H THR A 55 -6.928 3.373 -4.118 1.00 0.00 H new ATOM 0 HA THR A 55 -9.060 3.578 -2.043 1.00 0.00 H new ATOM 0 HB THR A 55 -9.040 4.453 -4.968 1.00 0.00 H new ATOM 0 HG1 THR A 55 -7.918 6.358 -4.242 1.00 0.00 H new ATOM 0 HG21 THR A 55 -10.325 6.363 -4.053 1.00 0.00 H new ATOM 0 HG22 THR A 55 -11.086 4.814 -3.620 1.00 0.00 H new ATOM 0 HG23 THR A 55 -10.133 5.706 -2.410 1.00 0.00 H new ATOM 851 N GLU A 56 -10.689 1.919 -2.841 1.00 0.00 N ATOM 852 CA GLU A 56 -11.631 0.851 -3.303 1.00 0.00 C ATOM 853 C GLU A 56 -12.407 1.329 -4.533 1.00 0.00 C ATOM 854 O GLU A 56 -13.059 2.356 -4.435 1.00 0.00 O ATOM 855 CB GLU A 56 -12.583 0.613 -2.128 1.00 0.00 C ATOM 856 CG GLU A 56 -13.348 -0.693 -2.348 1.00 0.00 C ATOM 857 CD GLU A 56 -14.657 -0.401 -3.083 1.00 0.00 C ATOM 858 OE1 GLU A 56 -14.619 -0.281 -4.297 1.00 0.00 O ATOM 859 OE2 GLU A 56 -15.676 -0.302 -2.420 1.00 0.00 O ATOM 860 OXT GLU A 56 -12.337 0.660 -5.550 1.00 0.00 O ATOM 0 H GLU A 56 -10.865 2.275 -1.902 1.00 0.00 H new ATOM 0 HA GLU A 56 -11.107 -0.061 -3.589 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -12.021 0.565 -1.195 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -13.281 1.445 -2.037 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -12.741 -1.389 -2.927 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -13.555 -1.171 -1.391 1.00 0.00 H new