USER MOD reduce.3.24.130724 H: found=0, std=0, add=411, rem=0, adj=14 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= -0.463 K(o=-0.46,f=-4.1!) USER MOD Set 1.2: A 55 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 49 THR OG1 : rot -38:sc= 0.991 USER MOD Set 2.2: A 51 THR OG1 : rot 29:sc= -1.5! USER MOD Set 3.1: A 44 THR OG1 : rot 180:sc= 0.901 USER MOD Set 3.2: A 53 THR OG1 : rot 135:sc= 0.504 USER MOD Single : A 4 LYS NZ :NH3+ -176:sc= -0.27 (180deg=-0.335) USER MOD Single : A 10 LYS NZ :NH3+ 155:sc= 0.00186 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 62:sc= 0.0797 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 39:sc= -0.519 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= -0.135 K(o=-0.13,f=-1.7!) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -0.0168 K(o=-0.017,f=-1.1) USER MOD Single : A 37 ASN : amide:sc= -0.722 K(o=-0.72,f=-2.8!) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 31 N PHE A 3 9.181 1.816 2.745 1.00 0.00 N ATOM 32 CA PHE A 3 7.961 1.903 1.880 1.00 0.00 C ATOM 33 C PHE A 3 6.710 2.097 2.742 1.00 0.00 C ATOM 34 O PHE A 3 6.513 1.416 3.731 1.00 0.00 O ATOM 35 CB PHE A 3 7.895 0.566 1.120 1.00 0.00 C ATOM 36 CG PHE A 3 9.205 0.295 0.398 1.00 0.00 C ATOM 37 CD1 PHE A 3 9.868 1.327 -0.287 1.00 0.00 C ATOM 38 CD2 PHE A 3 9.755 -0.993 0.417 1.00 0.00 C ATOM 39 CE1 PHE A 3 11.074 1.067 -0.948 1.00 0.00 C ATOM 40 CE2 PHE A 3 10.962 -1.250 -0.245 1.00 0.00 C ATOM 41 CZ PHE A 3 11.621 -0.221 -0.926 1.00 0.00 C ATOM 0 HA PHE A 3 8.009 2.750 1.196 1.00 0.00 H new ATOM 0 HB2 PHE A 3 7.684 -0.245 1.817 1.00 0.00 H new ATOM 0 HB3 PHE A 3 7.076 0.590 0.401 1.00 0.00 H new ATOM 0 HD1 PHE A 3 9.447 2.321 -0.304 1.00 0.00 H new ATOM 0 HD2 PHE A 3 9.248 -1.789 0.943 1.00 0.00 H new ATOM 0 HE1 PHE A 3 11.583 1.861 -1.475 1.00 0.00 H new ATOM 0 HE2 PHE A 3 11.385 -2.244 -0.230 1.00 0.00 H new ATOM 0 HZ PHE A 3 12.552 -0.421 -1.435 1.00 0.00 H new ATOM 51 N LYS A 4 5.868 3.028 2.371 1.00 0.00 N ATOM 52 CA LYS A 4 4.625 3.287 3.159 1.00 0.00 C ATOM 53 C LYS A 4 3.391 3.122 2.270 1.00 0.00 C ATOM 54 O LYS A 4 3.463 3.280 1.069 1.00 0.00 O ATOM 55 CB LYS A 4 4.749 4.742 3.616 1.00 0.00 C ATOM 56 CG LYS A 4 3.835 4.988 4.819 1.00 0.00 C ATOM 57 CD LYS A 4 3.715 6.495 5.074 1.00 0.00 C ATOM 58 CE LYS A 4 2.355 6.998 4.576 1.00 0.00 C ATOM 59 NZ LYS A 4 1.855 7.892 5.658 1.00 0.00 N ATOM 0 H LYS A 4 5.989 3.623 1.551 1.00 0.00 H new ATOM 0 HA LYS A 4 4.515 2.596 3.995 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.783 4.962 3.882 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.480 5.413 2.800 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.850 4.561 4.633 1.00 0.00 H new ATOM 0 HG3 LYS A 4 4.237 4.490 5.702 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.823 6.703 6.139 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.519 7.025 4.563 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.454 7.536 3.633 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.668 6.170 4.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 0.898 8.222 5.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 1.828 7.369 6.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.490 8.710 5.753 1.00 0.00 H new ATOM 73 N LEU A 5 2.258 2.826 2.856 1.00 0.00 N ATOM 74 CA LEU A 5 1.004 2.674 2.054 1.00 0.00 C ATOM 75 C LEU A 5 -0.196 3.114 2.893 1.00 0.00 C ATOM 76 O LEU A 5 -0.187 3.006 4.105 1.00 0.00 O ATOM 77 CB LEU A 5 0.897 1.184 1.705 1.00 0.00 C ATOM 78 CG LEU A 5 0.137 1.015 0.373 1.00 0.00 C ATOM 79 CD1 LEU A 5 0.938 0.125 -0.584 1.00 0.00 C ATOM 80 CD2 LEU A 5 -1.228 0.370 0.636 1.00 0.00 C ATOM 0 H LEU A 5 2.147 2.682 3.860 1.00 0.00 H new ATOM 0 HA LEU A 5 1.021 3.286 1.152 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.892 0.747 1.625 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.378 0.650 2.501 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.000 1.997 -0.079 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.391 0.013 -1.520 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.907 0.583 -0.782 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.086 -0.855 -0.131 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.762 0.252 -0.307 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.086 -0.607 1.097 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.808 1.006 1.305 1.00 0.00 H new ATOM 92 N ILE A 6 -1.222 3.614 2.258 1.00 0.00 N ATOM 93 CA ILE A 6 -2.425 4.072 3.013 1.00 0.00 C ATOM 94 C ILE A 6 -3.676 3.355 2.497 1.00 0.00 C ATOM 95 O ILE A 6 -3.925 3.299 1.307 1.00 0.00 O ATOM 96 CB ILE A 6 -2.490 5.580 2.745 1.00 0.00 C ATOM 97 CG1 ILE A 6 -1.241 6.250 3.342 1.00 0.00 C ATOM 98 CG2 ILE A 6 -3.756 6.180 3.371 1.00 0.00 C ATOM 99 CD1 ILE A 6 -1.200 6.056 4.863 1.00 0.00 C ATOM 0 H ILE A 6 -1.279 3.725 1.246 1.00 0.00 H new ATOM 0 HA ILE A 6 -2.369 3.853 4.079 1.00 0.00 H new ATOM 0 HB ILE A 6 -2.523 5.754 1.669 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.344 5.826 2.891 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.244 7.314 3.105 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -3.788 7.251 3.172 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -4.636 5.704 2.938 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -3.745 6.011 4.448 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -0.309 6.537 5.267 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.088 6.502 5.311 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -1.174 4.991 5.093 1.00 0.00 H new ATOM 111 N ILE A 7 -4.460 2.806 3.389 1.00 0.00 N ATOM 112 CA ILE A 7 -5.698 2.085 2.968 1.00 0.00 C ATOM 113 C ILE A 7 -6.840 3.083 2.752 1.00 0.00 C ATOM 114 O ILE A 7 -7.255 3.769 3.665 1.00 0.00 O ATOM 115 CB ILE A 7 -6.022 1.133 4.124 1.00 0.00 C ATOM 116 CG1 ILE A 7 -4.844 0.181 4.354 1.00 0.00 C ATOM 117 CG2 ILE A 7 -7.267 0.313 3.777 1.00 0.00 C ATOM 118 CD1 ILE A 7 -5.046 -0.572 5.671 1.00 0.00 C ATOM 0 H ILE A 7 -4.295 2.826 4.395 1.00 0.00 H new ATOM 0 HA ILE A 7 -5.564 1.547 2.029 1.00 0.00 H new ATOM 0 HB ILE A 7 -6.204 1.715 5.027 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -4.766 -0.525 3.527 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -3.910 0.742 4.383 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -7.497 -0.364 4.599 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -8.110 0.984 3.612 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -7.081 -0.265 2.872 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -4.208 -1.249 5.835 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.102 0.141 6.493 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -5.972 -1.145 5.624 1.00 0.00 H new ATOM 130 N ASN A 8 -7.348 3.162 1.548 1.00 0.00 N ATOM 131 CA ASN A 8 -8.466 4.110 1.262 1.00 0.00 C ATOM 132 C ASN A 8 -9.733 3.331 0.903 1.00 0.00 C ATOM 133 O ASN A 8 -10.339 3.552 -0.129 1.00 0.00 O ATOM 134 CB ASN A 8 -7.988 4.940 0.069 1.00 0.00 C ATOM 135 CG ASN A 8 -7.103 6.089 0.560 1.00 0.00 C ATOM 136 OD1 ASN A 8 -6.564 6.037 1.648 1.00 0.00 O ATOM 137 ND2 ASN A 8 -6.928 7.132 -0.204 1.00 0.00 N ATOM 0 H ASN A 8 -7.036 2.609 0.750 1.00 0.00 H new ATOM 0 HA ASN A 8 -8.709 4.737 2.120 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -7.431 4.310 -0.624 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -8.844 5.336 -0.477 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -6.339 7.903 0.112 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -7.380 7.177 -1.117 1.00 0.00 H new ATOM 144 N GLY A 9 -10.134 2.418 1.751 1.00 0.00 N ATOM 145 CA GLY A 9 -11.360 1.616 1.468 1.00 0.00 C ATOM 146 C GLY A 9 -12.593 2.375 1.956 1.00 0.00 C ATOM 147 O GLY A 9 -12.504 3.242 2.804 1.00 0.00 O ATOM 0 H GLY A 9 -9.664 2.194 2.628 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -11.440 1.421 0.399 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -11.296 0.648 1.965 1.00 0.00 H new ATOM 151 N LYS A 10 -13.747 2.055 1.422 1.00 0.00 N ATOM 152 CA LYS A 10 -15.000 2.753 1.842 1.00 0.00 C ATOM 153 C LYS A 10 -15.183 2.661 3.362 1.00 0.00 C ATOM 154 O LYS A 10 -15.181 3.660 4.057 1.00 0.00 O ATOM 155 CB LYS A 10 -16.133 2.018 1.122 1.00 0.00 C ATOM 156 CG LYS A 10 -15.962 2.174 -0.391 1.00 0.00 C ATOM 157 CD LYS A 10 -17.232 1.703 -1.100 1.00 0.00 C ATOM 158 CE LYS A 10 -17.257 2.259 -2.525 1.00 0.00 C ATOM 159 NZ LYS A 10 -18.087 1.294 -3.299 1.00 0.00 N ATOM 0 H LYS A 10 -13.874 1.336 0.710 1.00 0.00 H new ATOM 0 HA LYS A 10 -14.978 3.813 1.590 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -16.126 0.962 1.393 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -17.097 2.420 1.433 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -15.760 3.216 -0.639 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -15.105 1.593 -0.733 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -17.266 0.614 -1.123 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -18.113 2.038 -0.552 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -17.688 3.260 -2.551 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -16.251 2.334 -2.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -18.503 1.776 -4.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -17.491 0.506 -3.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -18.847 0.925 -2.692 1.00 0.00 H new ATOM 173 N THR A 11 -15.333 1.468 3.877 1.00 0.00 N ATOM 174 CA THR A 11 -15.507 1.294 5.346 1.00 0.00 C ATOM 175 C THR A 11 -14.213 0.761 5.972 1.00 0.00 C ATOM 176 O THR A 11 -14.229 0.162 7.030 1.00 0.00 O ATOM 177 CB THR A 11 -16.639 0.268 5.504 1.00 0.00 C ATOM 178 OG1 THR A 11 -16.712 -0.572 4.357 1.00 0.00 O ATOM 179 CG2 THR A 11 -17.970 0.999 5.689 1.00 0.00 C ATOM 0 H THR A 11 -15.342 0.602 3.337 1.00 0.00 H new ATOM 0 HA THR A 11 -15.741 2.235 5.843 1.00 0.00 H new ATOM 0 HB THR A 11 -16.434 -0.349 6.379 1.00 0.00 H new ATOM 0 HG1 THR A 11 -15.874 -1.071 4.263 1.00 0.00 H new ATOM 0 HG21 THR A 11 -18.773 0.270 5.801 1.00 0.00 H new ATOM 0 HG22 THR A 11 -17.921 1.625 6.580 1.00 0.00 H new ATOM 0 HG23 THR A 11 -18.166 1.624 4.818 1.00 0.00 H new ATOM 187 N LEU A 12 -13.092 0.974 5.324 1.00 0.00 N ATOM 188 CA LEU A 12 -11.795 0.482 5.876 1.00 0.00 C ATOM 189 C LEU A 12 -10.687 1.506 5.614 1.00 0.00 C ATOM 190 O LEU A 12 -10.742 2.261 4.662 1.00 0.00 O ATOM 191 CB LEU A 12 -11.508 -0.817 5.122 1.00 0.00 C ATOM 192 CG LEU A 12 -12.401 -1.934 5.666 1.00 0.00 C ATOM 193 CD1 LEU A 12 -12.321 -3.148 4.740 1.00 0.00 C ATOM 194 CD2 LEU A 12 -11.925 -2.329 7.066 1.00 0.00 C ATOM 0 H LEU A 12 -13.022 1.469 4.435 1.00 0.00 H new ATOM 0 HA LEU A 12 -11.839 0.327 6.954 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -11.690 -0.679 4.056 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -10.459 -1.090 5.233 1.00 0.00 H new ATOM 0 HG LEU A 12 -13.432 -1.583 5.717 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -12.957 -3.944 5.128 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -12.658 -2.867 3.742 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -11.291 -3.500 4.689 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -12.560 -3.125 7.455 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -10.894 -2.680 7.014 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -11.981 -1.464 7.727 1.00 0.00 H new ATOM 206 N LYS A 13 -9.683 1.536 6.454 1.00 0.00 N ATOM 207 CA LYS A 13 -8.564 2.509 6.263 1.00 0.00 C ATOM 208 C LYS A 13 -7.402 2.167 7.201 1.00 0.00 C ATOM 209 O LYS A 13 -7.456 1.200 7.939 1.00 0.00 O ATOM 210 CB LYS A 13 -9.160 3.877 6.619 1.00 0.00 C ATOM 211 CG LYS A 13 -9.409 4.690 5.340 1.00 0.00 C ATOM 212 CD LYS A 13 -8.334 5.771 5.195 1.00 0.00 C ATOM 213 CE LYS A 13 -8.784 7.040 5.922 1.00 0.00 C ATOM 214 NZ LYS A 13 -7.531 7.807 6.166 1.00 0.00 N ATOM 0 H LYS A 13 -9.590 0.926 7.267 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.169 2.490 5.247 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -10.095 3.745 7.164 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -8.481 4.419 7.278 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.395 4.032 4.471 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -10.397 5.149 5.377 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.390 5.418 5.609 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.159 5.986 4.141 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -9.487 7.613 5.317 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -9.289 6.801 6.858 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -7.757 8.693 6.662 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.884 7.239 6.749 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -7.075 8.026 5.257 1.00 0.00 H new ATOM 228 N GLY A 14 -6.356 2.954 7.179 1.00 0.00 N ATOM 229 CA GLY A 14 -5.190 2.683 8.069 1.00 0.00 C ATOM 230 C GLY A 14 -3.888 2.834 7.278 1.00 0.00 C ATOM 231 O GLY A 14 -3.877 2.769 6.064 1.00 0.00 O ATOM 0 H GLY A 14 -6.261 3.775 6.581 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.196 3.374 8.912 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.261 1.676 8.481 1.00 0.00 H new ATOM 235 N GLU A 15 -2.792 3.035 7.965 1.00 0.00 N ATOM 236 CA GLU A 15 -1.478 3.193 7.271 1.00 0.00 C ATOM 237 C GLU A 15 -0.609 1.953 7.509 1.00 0.00 C ATOM 238 O GLU A 15 -0.737 1.284 8.517 1.00 0.00 O ATOM 239 CB GLU A 15 -0.845 4.433 7.912 1.00 0.00 C ATOM 240 CG GLU A 15 0.545 4.693 7.309 1.00 0.00 C ATOM 241 CD GLU A 15 1.628 4.407 8.354 1.00 0.00 C ATOM 242 OE1 GLU A 15 1.617 3.321 8.908 1.00 0.00 O ATOM 243 OE2 GLU A 15 2.448 5.281 8.582 1.00 0.00 O ATOM 0 H GLU A 15 -2.751 3.097 8.982 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.583 3.303 6.192 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.486 5.300 7.753 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.761 4.291 8.989 1.00 0.00 H new ATOM 0 HG2 GLU A 15 0.696 4.061 6.434 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.617 5.727 6.971 1.00 0.00 H new ATOM 250 N THR A 16 0.273 1.643 6.589 1.00 0.00 N ATOM 251 CA THR A 16 1.151 0.444 6.767 1.00 0.00 C ATOM 252 C THR A 16 2.492 0.640 6.051 1.00 0.00 C ATOM 253 O THR A 16 2.587 1.368 5.081 1.00 0.00 O ATOM 254 CB THR A 16 0.372 -0.723 6.148 1.00 0.00 C ATOM 255 OG1 THR A 16 1.138 -1.913 6.265 1.00 0.00 O ATOM 256 CG2 THR A 16 0.090 -0.441 4.669 1.00 0.00 C ATOM 0 H THR A 16 0.422 2.166 5.726 1.00 0.00 H new ATOM 0 HA THR A 16 1.384 0.266 7.817 1.00 0.00 H new ATOM 0 HB THR A 16 -0.575 -0.840 6.674 1.00 0.00 H new ATOM 0 HG1 THR A 16 0.642 -2.661 5.872 1.00 0.00 H new ATOM 0 HG21 THR A 16 -0.464 -1.276 4.239 1.00 0.00 H new ATOM 0 HG22 THR A 16 -0.500 0.471 4.579 1.00 0.00 H new ATOM 0 HG23 THR A 16 1.033 -0.317 4.136 1.00 0.00 H new ATOM 264 N THR A 17 3.524 -0.011 6.525 1.00 0.00 N ATOM 265 CA THR A 17 4.866 0.123 5.880 1.00 0.00 C ATOM 266 C THR A 17 5.579 -1.229 5.864 1.00 0.00 C ATOM 267 O THR A 17 5.271 -2.109 6.646 1.00 0.00 O ATOM 268 CB THR A 17 5.647 1.106 6.753 1.00 0.00 C ATOM 269 OG1 THR A 17 5.803 0.557 8.055 1.00 0.00 O ATOM 270 CG2 THR A 17 4.899 2.435 6.846 1.00 0.00 C ATOM 0 H THR A 17 3.495 -0.632 7.334 1.00 0.00 H new ATOM 0 HA THR A 17 4.783 0.467 4.849 1.00 0.00 H new ATOM 0 HB THR A 17 6.626 1.281 6.307 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.305 1.184 8.616 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.464 3.128 7.470 1.00 0.00 H new ATOM 0 HG22 THR A 17 4.783 2.858 5.848 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.916 2.269 7.286 1.00 0.00 H new ATOM 278 N THR A 18 6.533 -1.395 4.985 1.00 0.00 N ATOM 279 CA THR A 18 7.273 -2.678 4.917 1.00 0.00 C ATOM 280 C THR A 18 8.745 -2.391 4.561 1.00 0.00 C ATOM 281 O THR A 18 9.090 -1.303 4.141 1.00 0.00 O ATOM 282 CB THR A 18 6.518 -3.490 3.829 1.00 0.00 C ATOM 283 OG1 THR A 18 5.766 -4.514 4.462 1.00 0.00 O ATOM 284 CG2 THR A 18 7.478 -4.130 2.826 1.00 0.00 C ATOM 0 H THR A 18 6.829 -0.690 4.310 1.00 0.00 H new ATOM 0 HA THR A 18 7.305 -3.237 5.852 1.00 0.00 H new ATOM 0 HB THR A 18 5.869 -2.804 3.284 1.00 0.00 H new ATOM 0 HG1 THR A 18 5.378 -4.169 5.293 1.00 0.00 H new ATOM 0 HG21 THR A 18 6.909 -4.688 2.083 1.00 0.00 H new ATOM 0 HG22 THR A 18 8.058 -3.352 2.330 1.00 0.00 H new ATOM 0 HG23 THR A 18 8.153 -4.807 3.350 1.00 0.00 H new ATOM 292 N GLU A 19 9.598 -3.370 4.714 1.00 0.00 N ATOM 293 CA GLU A 19 11.039 -3.182 4.375 1.00 0.00 C ATOM 294 C GLU A 19 11.470 -4.260 3.377 1.00 0.00 C ATOM 295 O GLU A 19 11.384 -5.441 3.658 1.00 0.00 O ATOM 296 CB GLU A 19 11.784 -3.345 5.701 1.00 0.00 C ATOM 297 CG GLU A 19 13.285 -3.136 5.476 1.00 0.00 C ATOM 298 CD GLU A 19 13.973 -4.493 5.313 1.00 0.00 C ATOM 299 OE1 GLU A 19 14.026 -4.978 4.195 1.00 0.00 O ATOM 300 OE2 GLU A 19 14.436 -5.024 6.310 1.00 0.00 O ATOM 0 H GLU A 19 9.356 -4.298 5.062 1.00 0.00 H new ATOM 0 HA GLU A 19 11.243 -2.214 3.918 1.00 0.00 H new ATOM 0 HB2 GLU A 19 11.412 -2.625 6.430 1.00 0.00 H new ATOM 0 HB3 GLU A 19 11.602 -4.338 6.112 1.00 0.00 H new ATOM 0 HG2 GLU A 19 13.448 -2.525 4.588 1.00 0.00 H new ATOM 0 HG3 GLU A 19 13.718 -2.596 6.318 1.00 0.00 H new ATOM 307 N ALA A 20 11.918 -3.865 2.212 1.00 0.00 N ATOM 308 CA ALA A 20 12.339 -4.872 1.191 1.00 0.00 C ATOM 309 C ALA A 20 13.329 -4.259 0.196 1.00 0.00 C ATOM 310 O ALA A 20 13.688 -3.101 0.294 1.00 0.00 O ATOM 311 CB ALA A 20 11.045 -5.266 0.480 1.00 0.00 C ATOM 0 H ALA A 20 12.010 -2.891 1.924 1.00 0.00 H new ATOM 0 HA ALA A 20 12.843 -5.726 1.643 1.00 0.00 H new ATOM 0 HB1 ALA A 20 11.264 -6.006 -0.290 1.00 0.00 H new ATOM 0 HB2 ALA A 20 10.347 -5.689 1.203 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.600 -4.384 0.019 1.00 0.00 H new ATOM 317 N VAL A 21 13.770 -5.038 -0.760 1.00 0.00 N ATOM 318 CA VAL A 21 14.742 -4.521 -1.776 1.00 0.00 C ATOM 319 C VAL A 21 14.163 -3.302 -2.504 1.00 0.00 C ATOM 320 O VAL A 21 14.863 -2.349 -2.790 1.00 0.00 O ATOM 321 CB VAL A 21 14.961 -5.682 -2.758 1.00 0.00 C ATOM 322 CG1 VAL A 21 15.537 -6.884 -2.007 1.00 0.00 C ATOM 323 CG2 VAL A 21 13.629 -6.082 -3.409 1.00 0.00 C ATOM 0 H VAL A 21 13.498 -6.014 -0.882 1.00 0.00 H new ATOM 0 HA VAL A 21 15.676 -4.198 -1.316 1.00 0.00 H new ATOM 0 HB VAL A 21 15.657 -5.363 -3.534 1.00 0.00 H new ATOM 0 HG11 VAL A 21 15.692 -7.708 -2.704 1.00 0.00 H new ATOM 0 HG12 VAL A 21 16.489 -6.608 -1.554 1.00 0.00 H new ATOM 0 HG13 VAL A 21 14.841 -7.194 -1.228 1.00 0.00 H new ATOM 0 HG21 VAL A 21 13.796 -6.906 -4.103 1.00 0.00 H new ATOM 0 HG22 VAL A 21 12.926 -6.395 -2.637 1.00 0.00 H new ATOM 0 HG23 VAL A 21 13.218 -5.230 -3.950 1.00 0.00 H new ATOM 333 N ASP A 22 12.891 -3.333 -2.802 1.00 0.00 N ATOM 334 CA ASP A 22 12.250 -2.188 -3.511 1.00 0.00 C ATOM 335 C ASP A 22 10.753 -2.159 -3.194 1.00 0.00 C ATOM 336 O ASP A 22 10.179 -3.154 -2.794 1.00 0.00 O ATOM 337 CB ASP A 22 12.485 -2.463 -4.999 1.00 0.00 C ATOM 338 CG ASP A 22 11.874 -1.337 -5.836 1.00 0.00 C ATOM 339 OD1 ASP A 22 12.062 -0.187 -5.475 1.00 0.00 O ATOM 340 OD2 ASP A 22 11.228 -1.644 -6.825 1.00 0.00 O ATOM 0 H ASP A 22 12.265 -4.108 -2.583 1.00 0.00 H new ATOM 0 HA ASP A 22 12.660 -1.224 -3.211 1.00 0.00 H new ATOM 0 HB2 ASP A 22 13.554 -2.539 -5.200 1.00 0.00 H new ATOM 0 HB3 ASP A 22 12.039 -3.418 -5.277 1.00 0.00 H new ATOM 345 N ALA A 23 10.120 -1.027 -3.367 1.00 0.00 N ATOM 346 CA ALA A 23 8.656 -0.933 -3.074 1.00 0.00 C ATOM 347 C ALA A 23 7.874 -1.904 -3.961 1.00 0.00 C ATOM 348 O ALA A 23 6.810 -2.367 -3.596 1.00 0.00 O ATOM 349 CB ALA A 23 8.270 0.514 -3.387 1.00 0.00 C ATOM 0 H ALA A 23 10.552 -0.164 -3.698 1.00 0.00 H new ATOM 0 HA ALA A 23 8.429 -1.195 -2.041 1.00 0.00 H new ATOM 0 HB1 ALA A 23 7.207 0.657 -3.195 1.00 0.00 H new ATOM 0 HB2 ALA A 23 8.847 1.189 -2.755 1.00 0.00 H new ATOM 0 HB3 ALA A 23 8.481 0.728 -4.435 1.00 0.00 H new ATOM 355 N ALA A 24 8.399 -2.224 -5.120 1.00 0.00 N ATOM 356 CA ALA A 24 7.689 -3.179 -6.028 1.00 0.00 C ATOM 357 C ALA A 24 7.510 -4.524 -5.320 1.00 0.00 C ATOM 358 O ALA A 24 6.434 -5.092 -5.308 1.00 0.00 O ATOM 359 CB ALA A 24 8.600 -3.332 -7.249 1.00 0.00 C ATOM 0 H ALA A 24 9.286 -1.866 -5.475 1.00 0.00 H new ATOM 0 HA ALA A 24 6.698 -2.824 -6.311 1.00 0.00 H new ATOM 0 HB1 ALA A 24 8.143 -4.020 -7.960 1.00 0.00 H new ATOM 0 HB2 ALA A 24 8.740 -2.360 -7.723 1.00 0.00 H new ATOM 0 HB3 ALA A 24 9.567 -3.725 -6.935 1.00 0.00 H new ATOM 365 N THR A 25 8.558 -5.023 -4.716 1.00 0.00 N ATOM 366 CA THR A 25 8.461 -6.323 -3.987 1.00 0.00 C ATOM 367 C THR A 25 7.566 -6.153 -2.754 1.00 0.00 C ATOM 368 O THR A 25 6.670 -6.944 -2.509 1.00 0.00 O ATOM 369 CB THR A 25 9.908 -6.665 -3.580 1.00 0.00 C ATOM 370 OG1 THR A 25 10.650 -7.011 -4.741 1.00 0.00 O ATOM 371 CG2 THR A 25 9.926 -7.844 -2.595 1.00 0.00 C ATOM 0 H THR A 25 9.479 -4.585 -4.696 1.00 0.00 H new ATOM 0 HA THR A 25 8.023 -7.116 -4.593 1.00 0.00 H new ATOM 0 HB THR A 25 10.354 -5.796 -3.095 1.00 0.00 H new ATOM 0 HG1 THR A 25 11.519 -7.379 -4.476 1.00 0.00 H new ATOM 0 HG21 THR A 25 10.956 -8.072 -2.319 1.00 0.00 H new ATOM 0 HG22 THR A 25 9.360 -7.580 -1.701 1.00 0.00 H new ATOM 0 HG23 THR A 25 9.475 -8.718 -3.065 1.00 0.00 H new ATOM 379 N ALA A 26 7.809 -5.128 -1.974 1.00 0.00 N ATOM 380 CA ALA A 26 6.983 -4.911 -0.751 1.00 0.00 C ATOM 381 C ALA A 26 5.513 -4.748 -1.132 1.00 0.00 C ATOM 382 O ALA A 26 4.664 -5.478 -0.668 1.00 0.00 O ATOM 383 CB ALA A 26 7.510 -3.622 -0.114 1.00 0.00 C ATOM 0 H ALA A 26 8.541 -4.436 -2.132 1.00 0.00 H new ATOM 0 HA ALA A 26 7.051 -5.755 -0.064 1.00 0.00 H new ATOM 0 HB1 ALA A 26 6.943 -3.406 0.792 1.00 0.00 H new ATOM 0 HB2 ALA A 26 8.563 -3.745 0.138 1.00 0.00 H new ATOM 0 HB3 ALA A 26 7.399 -2.797 -0.817 1.00 0.00 H new ATOM 389 N GLU A 27 5.214 -3.784 -1.972 1.00 0.00 N ATOM 390 CA GLU A 27 3.795 -3.530 -2.396 1.00 0.00 C ATOM 391 C GLU A 27 3.036 -4.833 -2.692 1.00 0.00 C ATOM 392 O GLU A 27 1.855 -4.940 -2.416 1.00 0.00 O ATOM 393 CB GLU A 27 3.904 -2.676 -3.660 1.00 0.00 C ATOM 394 CG GLU A 27 2.508 -2.236 -4.104 1.00 0.00 C ATOM 395 CD GLU A 27 2.511 -1.967 -5.610 1.00 0.00 C ATOM 396 OE1 GLU A 27 3.516 -1.483 -6.103 1.00 0.00 O ATOM 397 OE2 GLU A 27 1.509 -2.251 -6.244 1.00 0.00 O ATOM 0 H GLU A 27 5.900 -3.154 -2.388 1.00 0.00 H new ATOM 0 HA GLU A 27 3.233 -3.036 -1.603 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.528 -1.803 -3.468 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.387 -3.245 -4.455 1.00 0.00 H new ATOM 0 HG2 GLU A 27 1.778 -3.009 -3.864 1.00 0.00 H new ATOM 0 HG3 GLU A 27 2.210 -1.337 -3.564 1.00 0.00 H new ATOM 404 N LYS A 28 3.707 -5.830 -3.218 1.00 0.00 N ATOM 405 CA LYS A 28 3.014 -7.129 -3.489 1.00 0.00 C ATOM 406 C LYS A 28 2.560 -7.718 -2.154 1.00 0.00 C ATOM 407 O LYS A 28 1.436 -8.160 -2.004 1.00 0.00 O ATOM 408 CB LYS A 28 4.062 -8.030 -4.147 1.00 0.00 C ATOM 409 CG LYS A 28 4.540 -7.394 -5.454 1.00 0.00 C ATOM 410 CD LYS A 28 5.946 -7.902 -5.781 1.00 0.00 C ATOM 411 CE LYS A 28 5.849 -9.109 -6.716 1.00 0.00 C ATOM 412 NZ LYS A 28 7.253 -9.394 -7.123 1.00 0.00 N ATOM 0 H LYS A 28 4.695 -5.802 -3.469 1.00 0.00 H new ATOM 0 HA LYS A 28 2.140 -7.020 -4.131 1.00 0.00 H new ATOM 0 HB2 LYS A 28 4.906 -8.176 -3.472 1.00 0.00 H new ATOM 0 HB3 LYS A 28 3.637 -9.014 -4.344 1.00 0.00 H new ATOM 0 HG2 LYS A 28 3.854 -7.642 -6.264 1.00 0.00 H new ATOM 0 HG3 LYS A 28 4.546 -6.308 -5.362 1.00 0.00 H new ATOM 0 HD2 LYS A 28 6.530 -7.111 -6.251 1.00 0.00 H new ATOM 0 HD3 LYS A 28 6.466 -8.180 -4.864 1.00 0.00 H new ATOM 0 HE2 LYS A 28 5.403 -9.965 -6.210 1.00 0.00 H new ATOM 0 HE3 LYS A 28 5.224 -8.889 -7.581 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.269 -10.211 -7.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.649 -8.564 -7.608 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.823 -9.607 -6.279 1.00 0.00 H new ATOM 426 N VAL A 29 3.426 -7.685 -1.173 1.00 0.00 N ATOM 427 CA VAL A 29 3.054 -8.197 0.180 1.00 0.00 C ATOM 428 C VAL A 29 1.993 -7.265 0.772 1.00 0.00 C ATOM 429 O VAL A 29 1.089 -7.699 1.460 1.00 0.00 O ATOM 430 CB VAL A 29 4.365 -8.160 0.994 1.00 0.00 C ATOM 431 CG1 VAL A 29 4.083 -8.211 2.505 1.00 0.00 C ATOM 432 CG2 VAL A 29 5.231 -9.361 0.605 1.00 0.00 C ATOM 0 H VAL A 29 4.377 -7.325 -1.251 1.00 0.00 H new ATOM 0 HA VAL A 29 2.636 -9.203 0.172 1.00 0.00 H new ATOM 0 HB VAL A 29 4.883 -7.227 0.771 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.025 -8.183 3.052 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.473 -7.354 2.790 1.00 0.00 H new ATOM 0 HG13 VAL A 29 3.551 -9.132 2.745 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.159 -9.341 1.177 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.692 -10.283 0.821 1.00 0.00 H new ATOM 0 HG23 VAL A 29 5.460 -9.315 -0.460 1.00 0.00 H new ATOM 442 N LEU A 30 2.105 -5.987 0.515 1.00 0.00 N ATOM 443 CA LEU A 30 1.104 -5.033 1.067 1.00 0.00 C ATOM 444 C LEU A 30 -0.249 -5.332 0.431 1.00 0.00 C ATOM 445 O LEU A 30 -1.280 -5.208 1.058 1.00 0.00 O ATOM 446 CB LEU A 30 1.616 -3.635 0.685 1.00 0.00 C ATOM 447 CG LEU A 30 2.779 -3.152 1.600 1.00 0.00 C ATOM 448 CD1 LEU A 30 2.229 -2.458 2.841 1.00 0.00 C ATOM 449 CD2 LEU A 30 3.695 -4.294 2.060 1.00 0.00 C ATOM 0 H LEU A 30 2.843 -5.567 -0.050 1.00 0.00 H new ATOM 0 HA LEU A 30 0.981 -5.109 2.147 1.00 0.00 H new ATOM 0 HB2 LEU A 30 1.955 -3.647 -0.351 1.00 0.00 H new ATOM 0 HB3 LEU A 30 0.793 -2.922 0.743 1.00 0.00 H new ATOM 0 HG LEU A 30 3.367 -2.462 0.995 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.056 -2.127 3.469 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.633 -1.596 2.542 1.00 0.00 H new ATOM 0 HD13 LEU A 30 1.604 -3.154 3.401 1.00 0.00 H new ATOM 0 HD21 LEU A 30 4.486 -3.893 2.694 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.113 -5.023 2.623 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.138 -4.778 1.190 1.00 0.00 H new ATOM 461 N LYS A 31 -0.243 -5.773 -0.803 1.00 0.00 N ATOM 462 CA LYS A 31 -1.526 -6.137 -1.479 1.00 0.00 C ATOM 463 C LYS A 31 -2.152 -7.293 -0.712 1.00 0.00 C ATOM 464 O LYS A 31 -3.333 -7.308 -0.424 1.00 0.00 O ATOM 465 CB LYS A 31 -1.127 -6.611 -2.876 1.00 0.00 C ATOM 466 CG LYS A 31 -2.298 -6.415 -3.847 1.00 0.00 C ATOM 467 CD LYS A 31 -3.356 -7.507 -3.624 1.00 0.00 C ATOM 468 CE LYS A 31 -2.724 -8.894 -3.815 1.00 0.00 C ATOM 469 NZ LYS A 31 -3.586 -9.586 -4.815 1.00 0.00 N ATOM 0 H LYS A 31 0.595 -5.896 -1.371 1.00 0.00 H new ATOM 0 HA LYS A 31 -2.235 -5.310 -1.521 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -0.257 -6.054 -3.224 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -0.841 -7.662 -2.845 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -2.743 -5.431 -3.699 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -1.938 -6.451 -4.875 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -3.772 -7.423 -2.620 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -4.181 -7.374 -4.324 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -1.697 -8.812 -4.171 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -2.693 -9.445 -2.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -3.213 -10.540 -4.994 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -4.556 -9.657 -4.447 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -3.591 -9.044 -5.703 1.00 0.00 H new ATOM 483 N GLN A 32 -1.339 -8.257 -0.364 1.00 0.00 N ATOM 484 CA GLN A 32 -1.839 -9.431 0.413 1.00 0.00 C ATOM 485 C GLN A 32 -2.520 -8.940 1.695 1.00 0.00 C ATOM 486 O GLN A 32 -3.563 -9.430 2.085 1.00 0.00 O ATOM 487 CB GLN A 32 -0.598 -10.251 0.742 1.00 0.00 C ATOM 488 CG GLN A 32 -0.412 -11.345 -0.313 1.00 0.00 C ATOM 489 CD GLN A 32 0.413 -12.490 0.278 1.00 0.00 C ATOM 490 OE1 GLN A 32 0.310 -12.785 1.452 1.00 0.00 O ATOM 491 NE2 GLN A 32 1.234 -13.151 -0.491 1.00 0.00 N ATOM 0 H GLN A 32 -0.344 -8.281 -0.586 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.571 -10.020 -0.140 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.280 -9.606 0.770 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.697 -10.698 1.731 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.383 -11.715 -0.643 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.089 -10.937 -1.191 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.321 -12.903 -1.477 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.789 -13.915 -0.106 1.00 0.00 H new ATOM 500 N TYR A 33 -1.947 -7.944 2.329 1.00 0.00 N ATOM 501 CA TYR A 33 -2.569 -7.377 3.564 1.00 0.00 C ATOM 502 C TYR A 33 -3.924 -6.765 3.189 1.00 0.00 C ATOM 503 O TYR A 33 -4.900 -6.892 3.904 1.00 0.00 O ATOM 504 CB TYR A 33 -1.590 -6.297 4.043 1.00 0.00 C ATOM 505 CG TYR A 33 -2.171 -5.578 5.229 1.00 0.00 C ATOM 506 CD1 TYR A 33 -2.099 -6.166 6.491 1.00 0.00 C ATOM 507 CD2 TYR A 33 -2.793 -4.336 5.064 1.00 0.00 C ATOM 508 CE1 TYR A 33 -2.645 -5.516 7.596 1.00 0.00 C ATOM 509 CE2 TYR A 33 -3.340 -3.681 6.170 1.00 0.00 C ATOM 510 CZ TYR A 33 -3.268 -4.270 7.439 1.00 0.00 C ATOM 511 OH TYR A 33 -3.809 -3.626 8.533 1.00 0.00 O ATOM 0 H TYR A 33 -1.074 -7.500 2.043 1.00 0.00 H new ATOM 0 HA TYR A 33 -2.744 -8.120 4.343 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.636 -6.750 4.312 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -1.391 -5.590 3.238 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -1.620 -7.126 6.612 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -2.850 -3.885 4.084 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -2.588 -5.972 8.573 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -3.818 -2.721 6.047 1.00 0.00 H new ATOM 0 HH TYR A 33 -4.201 -2.774 8.250 1.00 0.00 H new ATOM 521 N ILE A 34 -3.976 -6.116 2.058 1.00 0.00 N ATOM 522 CA ILE A 34 -5.253 -5.494 1.591 1.00 0.00 C ATOM 523 C ILE A 34 -6.258 -6.599 1.241 1.00 0.00 C ATOM 524 O ILE A 34 -7.458 -6.404 1.310 1.00 0.00 O ATOM 525 CB ILE A 34 -4.867 -4.694 0.339 1.00 0.00 C ATOM 526 CG1 ILE A 34 -3.809 -3.626 0.715 1.00 0.00 C ATOM 527 CG2 ILE A 34 -6.118 -4.048 -0.283 1.00 0.00 C ATOM 528 CD1 ILE A 34 -4.454 -2.394 1.360 1.00 0.00 C ATOM 0 H ILE A 34 -3.182 -5.988 1.430 1.00 0.00 H new ATOM 0 HA ILE A 34 -5.718 -4.859 2.346 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.433 -5.362 -0.405 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.083 -4.059 1.403 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -3.262 -3.325 -0.178 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.833 -3.483 -1.170 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -6.829 -4.826 -0.561 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.579 -3.377 0.442 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.681 -1.667 1.610 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -5.161 -1.946 0.662 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -4.979 -2.691 2.268 1.00 0.00 H new ATOM 540 N ASN A 35 -5.771 -7.758 0.866 1.00 0.00 N ATOM 541 CA ASN A 35 -6.685 -8.887 0.509 1.00 0.00 C ATOM 542 C ASN A 35 -7.576 -9.244 1.702 1.00 0.00 C ATOM 543 O ASN A 35 -8.702 -9.676 1.539 1.00 0.00 O ATOM 544 CB ASN A 35 -5.760 -10.057 0.162 1.00 0.00 C ATOM 545 CG ASN A 35 -6.576 -11.179 -0.483 1.00 0.00 C ATOM 546 OD1 ASN A 35 -7.507 -10.922 -1.220 1.00 0.00 O ATOM 547 ND2 ASN A 35 -6.265 -12.421 -0.235 1.00 0.00 N ATOM 0 H ASN A 35 -4.776 -7.970 0.792 1.00 0.00 H new ATOM 0 HA ASN A 35 -7.347 -8.633 -0.319 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -4.976 -9.725 -0.519 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -5.266 -10.423 1.062 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -6.803 -13.176 -0.660 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -5.483 -12.637 0.384 1.00 0.00 H new ATOM 554 N ASP A 36 -7.078 -9.063 2.899 1.00 0.00 N ATOM 555 CA ASP A 36 -7.891 -9.386 4.112 1.00 0.00 C ATOM 556 C ASP A 36 -9.011 -8.357 4.281 1.00 0.00 C ATOM 557 O ASP A 36 -10.124 -8.691 4.642 1.00 0.00 O ATOM 558 CB ASP A 36 -6.912 -9.310 5.286 1.00 0.00 C ATOM 559 CG ASP A 36 -7.336 -10.303 6.369 1.00 0.00 C ATOM 560 OD1 ASP A 36 -8.165 -9.939 7.187 1.00 0.00 O ATOM 561 OD2 ASP A 36 -6.824 -11.411 6.363 1.00 0.00 O ATOM 0 H ASP A 36 -6.142 -8.705 3.089 1.00 0.00 H new ATOM 0 HA ASP A 36 -8.363 -10.366 4.043 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -5.901 -9.536 4.946 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -6.893 -8.299 5.692 1.00 0.00 H new ATOM 566 N ASN A 37 -8.722 -7.108 4.018 1.00 0.00 N ATOM 567 CA ASN A 37 -9.762 -6.046 4.157 1.00 0.00 C ATOM 568 C ASN A 37 -10.662 -6.024 2.918 1.00 0.00 C ATOM 569 O ASN A 37 -11.819 -5.656 2.988 1.00 0.00 O ATOM 570 CB ASN A 37 -8.981 -4.736 4.275 1.00 0.00 C ATOM 571 CG ASN A 37 -8.111 -4.773 5.533 1.00 0.00 C ATOM 572 OD1 ASN A 37 -7.196 -5.567 5.630 1.00 0.00 O ATOM 573 ND2 ASN A 37 -8.359 -3.941 6.508 1.00 0.00 N ATOM 0 H ASN A 37 -7.807 -6.778 3.712 1.00 0.00 H new ATOM 0 HA ASN A 37 -10.409 -6.212 5.018 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -8.358 -4.591 3.393 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -9.670 -3.892 4.321 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -7.785 -3.957 7.351 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -9.127 -3.275 6.427 1.00 0.00 H new ATOM 580 N GLY A 38 -10.135 -6.418 1.785 1.00 0.00 N ATOM 581 CA GLY A 38 -10.950 -6.425 0.536 1.00 0.00 C ATOM 582 C GLY A 38 -11.032 -5.007 -0.030 1.00 0.00 C ATOM 583 O GLY A 38 -12.071 -4.574 -0.492 1.00 0.00 O ATOM 0 H GLY A 38 -9.172 -6.736 1.673 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -10.503 -7.095 -0.198 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -11.951 -6.803 0.745 1.00 0.00 H new ATOM 587 N ILE A 39 -9.943 -4.281 0.004 1.00 0.00 N ATOM 588 CA ILE A 39 -9.950 -2.886 -0.531 1.00 0.00 C ATOM 589 C ILE A 39 -8.870 -2.728 -1.607 1.00 0.00 C ATOM 590 O ILE A 39 -7.813 -2.181 -1.358 1.00 0.00 O ATOM 591 CB ILE A 39 -9.646 -1.992 0.679 1.00 0.00 C ATOM 592 CG1 ILE A 39 -10.724 -2.188 1.759 1.00 0.00 C ATOM 593 CG2 ILE A 39 -9.615 -0.522 0.246 1.00 0.00 C ATOM 594 CD1 ILE A 39 -12.109 -1.827 1.204 1.00 0.00 C ATOM 0 H ILE A 39 -9.048 -4.595 0.380 1.00 0.00 H new ATOM 0 HA ILE A 39 -10.901 -2.626 -0.997 1.00 0.00 H new ATOM 0 HB ILE A 39 -8.674 -2.268 1.087 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -10.721 -3.223 2.102 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -10.498 -1.565 2.625 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -9.399 0.107 1.109 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -8.841 -0.381 -0.509 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -10.583 -0.245 -0.171 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -12.861 -1.971 1.980 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -12.113 -0.785 0.884 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -12.339 -2.468 0.353 1.00 0.00 H new ATOM 606 N ASP A 40 -9.133 -3.200 -2.798 1.00 0.00 N ATOM 607 CA ASP A 40 -8.128 -3.078 -3.898 1.00 0.00 C ATOM 608 C ASP A 40 -8.726 -2.300 -5.076 1.00 0.00 C ATOM 609 O ASP A 40 -9.790 -2.628 -5.568 1.00 0.00 O ATOM 610 CB ASP A 40 -7.800 -4.519 -4.308 1.00 0.00 C ATOM 611 CG ASP A 40 -9.075 -5.243 -4.754 1.00 0.00 C ATOM 612 OD1 ASP A 40 -9.456 -5.077 -5.901 1.00 0.00 O ATOM 613 OD2 ASP A 40 -9.647 -5.949 -3.940 1.00 0.00 O ATOM 0 H ASP A 40 -10.002 -3.666 -3.058 1.00 0.00 H new ATOM 0 HA ASP A 40 -7.236 -2.538 -3.583 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -7.071 -4.518 -5.118 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -7.345 -5.049 -3.471 1.00 0.00 H new ATOM 618 N GLY A 41 -8.050 -1.273 -5.527 1.00 0.00 N ATOM 619 CA GLY A 41 -8.577 -0.471 -6.670 1.00 0.00 C ATOM 620 C GLY A 41 -7.421 0.227 -7.390 1.00 0.00 C ATOM 621 O GLY A 41 -6.859 -0.300 -8.332 1.00 0.00 O ATOM 0 H GLY A 41 -7.156 -0.956 -5.152 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -9.112 -1.119 -7.365 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -9.292 0.268 -6.309 1.00 0.00 H new ATOM 625 N GLU A 42 -7.067 1.412 -6.957 1.00 0.00 N ATOM 626 CA GLU A 42 -5.951 2.153 -7.619 1.00 0.00 C ATOM 627 C GLU A 42 -4.886 2.552 -6.596 1.00 0.00 C ATOM 628 O GLU A 42 -5.156 3.279 -5.658 1.00 0.00 O ATOM 629 CB GLU A 42 -6.605 3.397 -8.219 1.00 0.00 C ATOM 630 CG GLU A 42 -7.123 3.077 -9.623 1.00 0.00 C ATOM 631 CD GLU A 42 -8.597 2.675 -9.545 1.00 0.00 C ATOM 632 OE1 GLU A 42 -9.417 3.547 -9.308 1.00 0.00 O ATOM 633 OE2 GLU A 42 -8.881 1.502 -9.724 1.00 0.00 O ATOM 0 H GLU A 42 -7.503 1.898 -6.173 1.00 0.00 H new ATOM 0 HA GLU A 42 -5.449 1.546 -8.373 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -7.426 3.731 -7.585 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -5.884 4.214 -8.263 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -7.006 3.945 -10.272 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -6.538 2.269 -10.063 1.00 0.00 H new ATOM 640 N TRP A 43 -3.678 2.078 -6.773 1.00 0.00 N ATOM 641 CA TRP A 43 -2.587 2.424 -5.816 1.00 0.00 C ATOM 642 C TRP A 43 -1.697 3.526 -6.398 1.00 0.00 C ATOM 643 O TRP A 43 -0.676 3.246 -7.001 1.00 0.00 O ATOM 644 CB TRP A 43 -1.756 1.148 -5.654 1.00 0.00 C ATOM 645 CG TRP A 43 -2.473 0.116 -4.845 1.00 0.00 C ATOM 646 CD1 TRP A 43 -3.809 -0.111 -4.822 1.00 0.00 C ATOM 647 CD2 TRP A 43 -1.883 -0.848 -3.940 1.00 0.00 C ATOM 648 NE1 TRP A 43 -4.064 -1.171 -3.974 1.00 0.00 N ATOM 649 CE2 TRP A 43 -2.907 -1.651 -3.397 1.00 0.00 C ATOM 650 CE3 TRP A 43 -0.562 -1.094 -3.549 1.00 0.00 C ATOM 651 CZ2 TRP A 43 -2.629 -2.669 -2.491 1.00 0.00 C ATOM 652 CZ3 TRP A 43 -0.273 -2.117 -2.633 1.00 0.00 C ATOM 653 CH2 TRP A 43 -1.305 -2.903 -2.104 1.00 0.00 C ATOM 0 H TRP A 43 -3.402 1.466 -7.541 1.00 0.00 H new ATOM 0 HA TRP A 43 -2.993 2.781 -4.869 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -1.521 0.740 -6.637 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -0.808 1.391 -5.175 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -4.551 0.445 -5.375 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -4.993 -1.552 -3.796 1.00 0.00 H new ATOM 0 HE3 TRP A 43 0.239 -0.494 -3.954 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -3.429 -3.274 -2.090 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 0.749 -2.299 -2.335 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -1.079 -3.689 -1.398 1.00 0.00 H new ATOM 664 N THR A 44 -2.055 4.774 -6.216 1.00 0.00 N ATOM 665 CA THR A 44 -1.194 5.869 -6.758 1.00 0.00 C ATOM 666 C THR A 44 0.172 5.821 -6.072 1.00 0.00 C ATOM 667 O THR A 44 0.267 5.768 -4.860 1.00 0.00 O ATOM 668 CB THR A 44 -1.913 7.178 -6.437 1.00 0.00 C ATOM 669 OG1 THR A 44 -2.122 7.281 -5.032 1.00 0.00 O ATOM 670 CG2 THR A 44 -3.256 7.223 -7.175 1.00 0.00 C ATOM 0 H THR A 44 -2.894 5.078 -5.723 1.00 0.00 H new ATOM 0 HA THR A 44 -1.033 5.771 -7.832 1.00 0.00 H new ATOM 0 HB THR A 44 -1.300 8.017 -6.765 1.00 0.00 H new ATOM 0 HG1 THR A 44 -2.582 8.123 -4.831 1.00 0.00 H new ATOM 0 HG21 THR A 44 -3.767 8.158 -6.944 1.00 0.00 H new ATOM 0 HG22 THR A 44 -3.083 7.160 -8.249 1.00 0.00 H new ATOM 0 HG23 THR A 44 -3.874 6.384 -6.857 1.00 0.00 H new ATOM 678 N TYR A 45 1.225 5.824 -6.842 1.00 0.00 N ATOM 679 CA TYR A 45 2.595 5.761 -6.250 1.00 0.00 C ATOM 680 C TYR A 45 3.193 7.169 -6.152 1.00 0.00 C ATOM 681 O TYR A 45 2.751 8.085 -6.821 1.00 0.00 O ATOM 682 CB TYR A 45 3.401 4.900 -7.228 1.00 0.00 C ATOM 683 CG TYR A 45 4.812 4.725 -6.715 1.00 0.00 C ATOM 684 CD1 TYR A 45 5.033 4.228 -5.426 1.00 0.00 C ATOM 685 CD2 TYR A 45 5.897 5.059 -7.532 1.00 0.00 C ATOM 686 CE1 TYR A 45 6.340 4.065 -4.953 1.00 0.00 C ATOM 687 CE2 TYR A 45 7.205 4.896 -7.061 1.00 0.00 C ATOM 688 CZ TYR A 45 7.427 4.399 -5.771 1.00 0.00 C ATOM 689 OH TYR A 45 8.716 4.238 -5.305 1.00 0.00 O ATOM 0 H TYR A 45 1.197 5.868 -7.861 1.00 0.00 H new ATOM 0 HA TYR A 45 2.596 5.347 -5.242 1.00 0.00 H new ATOM 0 HB2 TYR A 45 2.925 3.927 -7.348 1.00 0.00 H new ATOM 0 HB3 TYR A 45 3.418 5.370 -8.211 1.00 0.00 H new ATOM 0 HD1 TYR A 45 4.195 3.970 -4.796 1.00 0.00 H new ATOM 0 HD2 TYR A 45 5.725 5.443 -8.527 1.00 0.00 H new ATOM 0 HE1 TYR A 45 6.510 3.682 -3.958 1.00 0.00 H new ATOM 0 HE2 TYR A 45 8.043 5.153 -7.692 1.00 0.00 H new ATOM 0 HH TYR A 45 9.351 4.515 -5.998 1.00 0.00 H new ATOM 699 N ASP A 46 4.199 7.345 -5.331 1.00 0.00 N ATOM 700 CA ASP A 46 4.834 8.692 -5.196 1.00 0.00 C ATOM 701 C ASP A 46 6.278 8.555 -4.697 1.00 0.00 C ATOM 702 O ASP A 46 6.533 8.017 -3.635 1.00 0.00 O ATOM 703 CB ASP A 46 3.972 9.452 -4.180 1.00 0.00 C ATOM 704 CG ASP A 46 3.919 8.686 -2.856 1.00 0.00 C ATOM 705 OD1 ASP A 46 4.822 8.862 -2.056 1.00 0.00 O ATOM 706 OD2 ASP A 46 2.973 7.940 -2.665 1.00 0.00 O ATOM 0 H ASP A 46 4.608 6.614 -4.749 1.00 0.00 H new ATOM 0 HA ASP A 46 4.882 9.218 -6.150 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.383 10.448 -4.016 1.00 0.00 H new ATOM 0 HB3 ASP A 46 2.964 9.584 -4.573 1.00 0.00 H new ATOM 711 N ASP A 47 7.222 9.038 -5.463 1.00 0.00 N ATOM 712 CA ASP A 47 8.656 8.942 -5.051 1.00 0.00 C ATOM 713 C ASP A 47 9.017 10.066 -4.070 1.00 0.00 C ATOM 714 O ASP A 47 10.010 9.988 -3.371 1.00 0.00 O ATOM 715 CB ASP A 47 9.452 9.090 -6.348 1.00 0.00 C ATOM 716 CG ASP A 47 10.932 8.817 -6.072 1.00 0.00 C ATOM 717 OD1 ASP A 47 11.221 7.816 -5.439 1.00 0.00 O ATOM 718 OD2 ASP A 47 11.751 9.615 -6.499 1.00 0.00 O ATOM 0 H ASP A 47 7.061 9.497 -6.360 1.00 0.00 H new ATOM 0 HA ASP A 47 8.870 8.003 -4.541 1.00 0.00 H new ATOM 0 HB2 ASP A 47 9.077 8.395 -7.099 1.00 0.00 H new ATOM 0 HB3 ASP A 47 9.326 10.094 -6.752 1.00 0.00 H new ATOM 723 N ALA A 48 8.224 11.112 -4.013 1.00 0.00 N ATOM 724 CA ALA A 48 8.528 12.243 -3.077 1.00 0.00 C ATOM 725 C ALA A 48 8.660 11.733 -1.636 1.00 0.00 C ATOM 726 O ALA A 48 9.341 12.328 -0.821 1.00 0.00 O ATOM 727 CB ALA A 48 7.336 13.196 -3.196 1.00 0.00 C ATOM 0 H ALA A 48 7.380 11.231 -4.574 1.00 0.00 H new ATOM 0 HA ALA A 48 9.470 12.731 -3.326 1.00 0.00 H new ATOM 0 HB1 ALA A 48 7.487 14.051 -2.538 1.00 0.00 H new ATOM 0 HB2 ALA A 48 7.248 13.542 -4.226 1.00 0.00 H new ATOM 0 HB3 ALA A 48 6.423 12.674 -2.909 1.00 0.00 H new ATOM 733 N THR A 49 8.016 10.638 -1.321 1.00 0.00 N ATOM 734 CA THR A 49 8.102 10.085 0.064 1.00 0.00 C ATOM 735 C THR A 49 7.896 8.565 0.049 1.00 0.00 C ATOM 736 O THR A 49 7.412 7.996 1.007 1.00 0.00 O ATOM 737 CB THR A 49 6.981 10.781 0.846 1.00 0.00 C ATOM 738 OG1 THR A 49 6.974 10.302 2.183 1.00 0.00 O ATOM 739 CG2 THR A 49 5.627 10.491 0.193 1.00 0.00 C ATOM 0 H THR A 49 7.433 10.102 -1.965 1.00 0.00 H new ATOM 0 HA THR A 49 9.078 10.262 0.516 1.00 0.00 H new ATOM 0 HB THR A 49 7.155 11.857 0.840 1.00 0.00 H new ATOM 0 HG1 THR A 49 7.174 9.343 2.188 1.00 0.00 H new ATOM 0 HG21 THR A 49 4.838 10.989 0.756 1.00 0.00 H new ATOM 0 HG22 THR A 49 5.631 10.861 -0.832 1.00 0.00 H new ATOM 0 HG23 THR A 49 5.447 9.416 0.190 1.00 0.00 H new ATOM 747 N LYS A 50 8.265 7.919 -1.040 1.00 0.00 N ATOM 748 CA LYS A 50 8.120 6.422 -1.181 1.00 0.00 C ATOM 749 C LYS A 50 6.821 5.894 -0.549 1.00 0.00 C ATOM 750 O LYS A 50 6.769 4.782 -0.058 1.00 0.00 O ATOM 751 CB LYS A 50 9.358 5.819 -0.499 1.00 0.00 C ATOM 752 CG LYS A 50 9.358 6.129 1.001 1.00 0.00 C ATOM 753 CD LYS A 50 10.354 5.211 1.713 1.00 0.00 C ATOM 754 CE LYS A 50 11.776 5.547 1.259 1.00 0.00 C ATOM 755 NZ LYS A 50 12.587 4.350 1.617 1.00 0.00 N ATOM 0 H LYS A 50 8.670 8.376 -1.857 1.00 0.00 H new ATOM 0 HA LYS A 50 8.057 6.139 -2.232 1.00 0.00 H new ATOM 0 HB2 LYS A 50 9.374 4.740 -0.652 1.00 0.00 H new ATOM 0 HB3 LYS A 50 10.262 6.219 -0.958 1.00 0.00 H new ATOM 0 HG2 LYS A 50 9.626 7.172 1.167 1.00 0.00 H new ATOM 0 HG3 LYS A 50 8.359 5.987 1.412 1.00 0.00 H new ATOM 0 HD2 LYS A 50 10.268 5.332 2.793 1.00 0.00 H new ATOM 0 HD3 LYS A 50 10.127 4.169 1.490 1.00 0.00 H new ATOM 0 HE2 LYS A 50 11.812 5.742 0.187 1.00 0.00 H new ATOM 0 HE3 LYS A 50 12.149 6.441 1.759 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 13.576 4.504 1.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 12.539 4.193 2.644 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 12.213 3.516 1.121 1.00 0.00 H new ATOM 769 N THR A 51 5.777 6.684 -0.568 1.00 0.00 N ATOM 770 CA THR A 51 4.481 6.234 0.019 1.00 0.00 C ATOM 771 C THR A 51 3.617 5.587 -1.069 1.00 0.00 C ATOM 772 O THR A 51 3.915 5.680 -2.246 1.00 0.00 O ATOM 773 CB THR A 51 3.821 7.508 0.554 1.00 0.00 C ATOM 774 OG1 THR A 51 4.665 8.099 1.533 1.00 0.00 O ATOM 775 CG2 THR A 51 2.469 7.167 1.187 1.00 0.00 C ATOM 0 H THR A 51 5.768 7.623 -0.966 1.00 0.00 H new ATOM 0 HA THR A 51 4.613 5.491 0.806 1.00 0.00 H new ATOM 0 HB THR A 51 3.666 8.206 -0.269 1.00 0.00 H new ATOM 0 HG1 THR A 51 5.600 7.885 1.331 1.00 0.00 H new ATOM 0 HG21 THR A 51 2.005 8.077 1.566 1.00 0.00 H new ATOM 0 HG22 THR A 51 1.820 6.713 0.438 1.00 0.00 H new ATOM 0 HG23 THR A 51 2.618 6.467 2.009 1.00 0.00 H new ATOM 783 N TRP A 52 2.556 4.928 -0.681 1.00 0.00 N ATOM 784 CA TRP A 52 1.672 4.266 -1.683 1.00 0.00 C ATOM 785 C TRP A 52 0.206 4.589 -1.399 1.00 0.00 C ATOM 786 O TRP A 52 -0.109 5.407 -0.556 1.00 0.00 O ATOM 787 CB TRP A 52 1.904 2.773 -1.491 1.00 0.00 C ATOM 788 CG TRP A 52 3.130 2.341 -2.219 1.00 0.00 C ATOM 789 CD1 TRP A 52 4.356 2.195 -1.671 1.00 0.00 C ATOM 790 CD2 TRP A 52 3.259 1.982 -3.616 1.00 0.00 C ATOM 791 NE1 TRP A 52 5.236 1.778 -2.656 1.00 0.00 N ATOM 792 CE2 TRP A 52 4.603 1.632 -3.875 1.00 0.00 C ATOM 793 CE3 TRP A 52 2.342 1.933 -4.671 1.00 0.00 C ATOM 794 CZ2 TRP A 52 5.023 1.245 -5.149 1.00 0.00 C ATOM 795 CZ3 TRP A 52 2.755 1.544 -5.956 1.00 0.00 C ATOM 796 CH2 TRP A 52 4.095 1.201 -6.195 1.00 0.00 C ATOM 0 H TRP A 52 2.264 4.820 0.290 1.00 0.00 H new ATOM 0 HA TRP A 52 1.893 4.601 -2.697 1.00 0.00 H new ATOM 0 HB2 TRP A 52 2.005 2.548 -0.429 1.00 0.00 H new ATOM 0 HB3 TRP A 52 1.041 2.215 -1.855 1.00 0.00 H new ATOM 0 HD1 TRP A 52 4.608 2.374 -0.636 1.00 0.00 H new ATOM 0 HE1 TRP A 52 6.228 1.601 -2.500 1.00 0.00 H new ATOM 0 HE3 TRP A 52 1.309 2.196 -4.496 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 6.055 0.982 -5.326 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 2.039 1.509 -6.763 1.00 0.00 H new ATOM 0 HH2 TRP A 52 4.409 0.904 -7.185 1.00 0.00 H new ATOM 807 N THR A 53 -0.693 3.935 -2.094 1.00 0.00 N ATOM 808 CA THR A 53 -2.146 4.182 -1.867 1.00 0.00 C ATOM 809 C THR A 53 -2.966 2.963 -2.303 1.00 0.00 C ATOM 810 O THR A 53 -2.439 2.003 -2.830 1.00 0.00 O ATOM 811 CB THR A 53 -2.496 5.397 -2.731 1.00 0.00 C ATOM 812 OG1 THR A 53 -1.436 6.342 -2.684 1.00 0.00 O ATOM 813 CG2 THR A 53 -3.779 6.045 -2.208 1.00 0.00 C ATOM 0 H THR A 53 -0.480 3.240 -2.809 1.00 0.00 H new ATOM 0 HA THR A 53 -2.368 4.358 -0.814 1.00 0.00 H new ATOM 0 HB THR A 53 -2.645 5.073 -3.761 1.00 0.00 H new ATOM 0 HG1 THR A 53 -1.246 6.665 -3.589 1.00 0.00 H new ATOM 0 HG21 THR A 53 -4.027 6.910 -2.824 1.00 0.00 H new ATOM 0 HG22 THR A 53 -4.595 5.323 -2.251 1.00 0.00 H new ATOM 0 HG23 THR A 53 -3.631 6.365 -1.177 1.00 0.00 H new ATOM 821 N VAL A 54 -4.255 2.996 -2.073 1.00 0.00 N ATOM 822 CA VAL A 54 -5.139 1.843 -2.458 1.00 0.00 C ATOM 823 C VAL A 54 -6.601 2.204 -2.157 1.00 0.00 C ATOM 824 O VAL A 54 -7.119 1.908 -1.097 1.00 0.00 O ATOM 825 CB VAL A 54 -4.661 0.637 -1.607 1.00 0.00 C ATOM 826 CG1 VAL A 54 -4.514 1.048 -0.146 1.00 0.00 C ATOM 827 CG2 VAL A 54 -5.661 -0.523 -1.694 1.00 0.00 C ATOM 0 H VAL A 54 -4.740 3.777 -1.632 1.00 0.00 H new ATOM 0 HA VAL A 54 -5.080 1.604 -3.520 1.00 0.00 H new ATOM 0 HB VAL A 54 -3.698 0.313 -2.001 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -4.178 0.193 0.441 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -3.783 1.852 -0.066 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -5.476 1.393 0.233 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -5.304 -1.357 -1.089 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -6.632 -0.195 -1.323 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -5.758 -0.843 -2.732 1.00 0.00 H new ATOM 837 N THR A 55 -7.262 2.845 -3.089 1.00 0.00 N ATOM 838 CA THR A 55 -8.687 3.236 -2.875 1.00 0.00 C ATOM 839 C THR A 55 -9.625 2.183 -3.473 1.00 0.00 C ATOM 840 O THR A 55 -9.317 1.567 -4.475 1.00 0.00 O ATOM 841 CB THR A 55 -8.841 4.568 -3.611 1.00 0.00 C ATOM 842 OG1 THR A 55 -7.740 5.409 -3.298 1.00 0.00 O ATOM 843 CG2 THR A 55 -10.142 5.245 -3.179 1.00 0.00 C ATOM 0 H THR A 55 -6.873 3.115 -3.992 1.00 0.00 H new ATOM 0 HA THR A 55 -8.938 3.318 -1.818 1.00 0.00 H new ATOM 0 HB THR A 55 -8.868 4.389 -4.686 1.00 0.00 H new ATOM 0 HG1 THR A 55 -7.836 6.263 -3.770 1.00 0.00 H new ATOM 0 HG21 THR A 55 -10.250 6.194 -3.704 1.00 0.00 H new ATOM 0 HG22 THR A 55 -10.986 4.599 -3.420 1.00 0.00 H new ATOM 0 HG23 THR A 55 -10.119 5.426 -2.104 1.00 0.00 H new ATOM 851 N GLU A 56 -10.767 1.976 -2.865 1.00 0.00 N ATOM 852 CA GLU A 56 -11.731 0.965 -3.396 1.00 0.00 C ATOM 853 C GLU A 56 -12.594 1.586 -4.497 1.00 0.00 C ATOM 854 O GLU A 56 -13.166 0.834 -5.270 1.00 0.00 O ATOM 855 CB GLU A 56 -12.596 0.569 -2.198 1.00 0.00 C ATOM 856 CG GLU A 56 -13.147 -0.842 -2.411 1.00 0.00 C ATOM 857 CD GLU A 56 -14.343 -0.784 -3.364 1.00 0.00 C ATOM 858 OE1 GLU A 56 -15.205 0.052 -3.151 1.00 0.00 O ATOM 859 OE2 GLU A 56 -14.377 -1.578 -4.290 1.00 0.00 O ATOM 860 OXT GLU A 56 -12.669 2.802 -4.549 1.00 0.00 O ATOM 0 H GLU A 56 -11.073 2.464 -2.023 1.00 0.00 H new ATOM 0 HA GLU A 56 -11.225 0.105 -3.834 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -12.006 0.606 -1.282 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -13.416 1.277 -2.078 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -12.372 -1.488 -2.822 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -13.449 -1.274 -1.457 1.00 0.00 H new