USER MOD reduce.3.24.130724 H: found=0, std=0, add=443, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 444 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 8 ASN :FLIP amide:sc= 1.02 F(o=-0.3,f=1) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= -0.0563 K(o=-0.056,f=-1.6!) USER MOD Single : A 21 ASN : amide:sc= -0.396 X(o=-0.4,f=-0.4) USER MOD Single : A 26 MET CE :methyl 166:sc= -3.08! (180deg=-3.69!) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 ASN : amide:sc= -0.298 K(o=-0.3,f=-3.3!) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 57 ASN : amide:sc= -1.85 X(o=-1.8,f=-1.8) USER MOD Single : A 60 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 66 N ASN A 8 1.538 -11.040 -2.212 1.00 0.00 N ATOM 67 CA ASN A 8 2.402 -9.990 -1.686 1.00 0.00 C ATOM 68 C ASN A 8 1.594 -8.964 -0.898 1.00 0.00 C ATOM 69 O ASN A 8 0.690 -8.324 -1.435 1.00 0.00 O ATOM 70 CB ASN A 8 3.151 -9.299 -2.827 1.00 0.00 C ATOM 71 CG ASN A 8 4.076 -10.245 -3.569 1.00 0.00 C ATOM 72 OD1 ASN A 8 5.276 -9.773 -3.884 1.00 0.00 O flip ATOM 73 ND2 ASN A 8 3.714 -11.386 -3.855 1.00 0.00 N flip ATOM 0 HA ASN A 8 3.124 -10.451 -1.013 1.00 0.00 H new ATOM 0 HB2 ASN A 8 2.431 -8.876 -3.527 1.00 0.00 H new ATOM 0 HB3 ASN A 8 3.731 -8.468 -2.426 1.00 0.00 H new ATOM 0 HD21 ASN A 8 2.782 -11.706 -3.593 1.00 0.00 H new ATOM 0 HD22 ASN A 8 4.346 -12.011 -4.354 1.00 0.00 H new ATOM 80 N THR A 9 1.926 -8.812 0.381 1.00 0.00 N ATOM 81 CA THR A 9 1.232 -7.865 1.244 1.00 0.00 C ATOM 82 C THR A 9 2.213 -6.908 1.911 1.00 0.00 C ATOM 83 O THR A 9 3.336 -7.288 2.245 1.00 0.00 O ATOM 84 CB THR A 9 0.418 -8.589 2.332 1.00 0.00 C ATOM 85 OG1 THR A 9 1.209 -9.623 2.929 1.00 0.00 O ATOM 86 CG2 THR A 9 -0.853 -9.189 1.748 1.00 0.00 C ATOM 0 H THR A 9 2.672 -9.333 0.842 1.00 0.00 H new ATOM 0 HA THR A 9 0.551 -7.298 0.609 1.00 0.00 H new ATOM 0 HB THR A 9 0.140 -7.859 3.093 1.00 0.00 H new ATOM 0 HG1 THR A 9 0.685 -10.078 3.621 1.00 0.00 H new ATOM 0 HG21 THR A 9 -1.411 -9.695 2.535 1.00 0.00 H new ATOM 0 HG22 THR A 9 -1.467 -8.396 1.320 1.00 0.00 H new ATOM 0 HG23 THR A 9 -0.592 -9.906 0.969 1.00 0.00 H new ATOM 94 N TYR A 10 1.783 -5.667 2.104 1.00 0.00 N ATOM 95 CA TYR A 10 2.625 -4.655 2.731 1.00 0.00 C ATOM 96 C TYR A 10 1.880 -3.950 3.861 1.00 0.00 C ATOM 97 O TYR A 10 0.655 -3.834 3.835 1.00 0.00 O ATOM 98 CB TYR A 10 3.085 -3.630 1.692 1.00 0.00 C ATOM 99 CG TYR A 10 4.152 -4.153 0.758 1.00 0.00 C ATOM 100 CD1 TYR A 10 3.913 -5.253 -0.056 1.00 0.00 C ATOM 101 CD2 TYR A 10 5.400 -3.546 0.688 1.00 0.00 C ATOM 102 CE1 TYR A 10 4.886 -5.734 -0.911 1.00 0.00 C ATOM 103 CE2 TYR A 10 6.379 -4.019 -0.165 1.00 0.00 C ATOM 104 CZ TYR A 10 6.117 -5.114 -0.962 1.00 0.00 C ATOM 105 OH TYR A 10 7.088 -5.589 -1.813 1.00 0.00 O ATOM 0 H TYR A 10 0.856 -5.337 1.835 1.00 0.00 H new ATOM 0 HA TYR A 10 3.498 -5.154 3.151 1.00 0.00 H new ATOM 0 HB2 TYR A 10 2.225 -3.309 1.104 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.465 -2.748 2.207 1.00 0.00 H new ATOM 0 HD1 TYR A 10 2.950 -5.741 -0.020 1.00 0.00 H new ATOM 0 HD2 TYR A 10 5.609 -2.689 1.311 1.00 0.00 H new ATOM 0 HE1 TYR A 10 4.684 -6.591 -1.536 1.00 0.00 H new ATOM 0 HE2 TYR A 10 7.343 -3.534 -0.207 1.00 0.00 H new ATOM 0 HH TYR A 10 7.895 -5.040 -1.728 1.00 0.00 H new ATOM 115 N VAL A 11 2.630 -3.482 4.853 1.00 0.00 N ATOM 116 CA VAL A 11 2.044 -2.788 5.993 1.00 0.00 C ATOM 117 C VAL A 11 2.399 -1.305 5.976 1.00 0.00 C ATOM 118 O VAL A 11 3.573 -0.937 6.023 1.00 0.00 O ATOM 119 CB VAL A 11 2.513 -3.401 7.326 1.00 0.00 C ATOM 120 CG1 VAL A 11 4.007 -3.191 7.514 1.00 0.00 C ATOM 121 CG2 VAL A 11 1.731 -2.808 8.489 1.00 0.00 C ATOM 0 H VAL A 11 3.645 -3.571 4.890 1.00 0.00 H new ATOM 0 HA VAL A 11 0.963 -2.901 5.910 1.00 0.00 H new ATOM 0 HB VAL A 11 2.323 -4.474 7.300 1.00 0.00 H new ATOM 0 HG11 VAL A 11 4.320 -3.631 8.461 1.00 0.00 H new ATOM 0 HG12 VAL A 11 4.547 -3.668 6.696 1.00 0.00 H new ATOM 0 HG13 VAL A 11 4.226 -2.123 7.520 1.00 0.00 H new ATOM 0 HG21 VAL A 11 2.075 -3.252 9.423 1.00 0.00 H new ATOM 0 HG22 VAL A 11 1.888 -1.730 8.521 1.00 0.00 H new ATOM 0 HG23 VAL A 11 0.669 -3.017 8.358 1.00 0.00 H new ATOM 131 N ALA A 12 1.378 -0.458 5.908 1.00 0.00 N ATOM 132 CA ALA A 12 1.582 0.985 5.887 1.00 0.00 C ATOM 133 C ALA A 12 2.279 1.459 7.157 1.00 0.00 C ATOM 134 O ALA A 12 1.813 1.199 8.267 1.00 0.00 O ATOM 135 CB ALA A 12 0.252 1.704 5.712 1.00 0.00 C ATOM 0 H ALA A 12 0.400 -0.746 5.866 1.00 0.00 H new ATOM 0 HA ALA A 12 2.225 1.224 5.040 1.00 0.00 H new ATOM 0 HB1 ALA A 12 0.420 2.781 5.698 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -0.207 1.396 4.773 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -0.410 1.451 6.540 1.00 0.00 H new ATOM 141 N LEU A 13 3.397 2.156 6.988 1.00 0.00 N ATOM 142 CA LEU A 13 4.159 2.667 8.122 1.00 0.00 C ATOM 143 C LEU A 13 3.460 3.867 8.752 1.00 0.00 C ATOM 144 O LEU A 13 3.351 3.963 9.975 1.00 0.00 O ATOM 145 CB LEU A 13 5.570 3.059 7.678 1.00 0.00 C ATOM 146 CG LEU A 13 6.380 1.969 6.977 1.00 0.00 C ATOM 147 CD1 LEU A 13 7.392 2.586 6.024 1.00 0.00 C ATOM 148 CD2 LEU A 13 7.079 1.084 7.999 1.00 0.00 C ATOM 0 H LEU A 13 3.796 2.380 6.077 1.00 0.00 H new ATOM 0 HA LEU A 13 4.226 1.876 8.869 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.494 3.915 7.007 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.126 3.390 8.555 1.00 0.00 H new ATOM 0 HG LEU A 13 5.695 1.350 6.397 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.960 1.795 5.534 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.870 3.177 5.272 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.073 3.228 6.582 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.651 0.313 7.482 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.752 1.690 8.605 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.335 0.614 8.642 1.00 0.00 H new ATOM 160 N TYR A 14 2.986 4.778 7.910 1.00 0.00 N ATOM 161 CA TYR A 14 2.296 5.972 8.384 1.00 0.00 C ATOM 162 C TYR A 14 0.996 6.192 7.617 1.00 0.00 C ATOM 163 O TYR A 14 0.742 5.543 6.602 1.00 0.00 O ATOM 164 CB TYR A 14 3.199 7.199 8.241 1.00 0.00 C ATOM 165 CG TYR A 14 4.671 6.889 8.397 1.00 0.00 C ATOM 166 CD1 TYR A 14 5.420 6.423 7.323 1.00 0.00 C ATOM 167 CD2 TYR A 14 5.312 7.061 9.617 1.00 0.00 C ATOM 168 CE1 TYR A 14 6.765 6.138 7.461 1.00 0.00 C ATOM 169 CE2 TYR A 14 6.656 6.780 9.764 1.00 0.00 C ATOM 170 CZ TYR A 14 7.379 6.318 8.683 1.00 0.00 C ATOM 171 OH TYR A 14 8.718 6.036 8.825 1.00 0.00 O ATOM 0 H TYR A 14 3.067 4.713 6.895 1.00 0.00 H new ATOM 0 HA TYR A 14 2.055 5.827 9.437 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.033 7.650 7.263 1.00 0.00 H new ATOM 0 HB3 TYR A 14 2.911 7.940 8.987 1.00 0.00 H new ATOM 0 HD1 TYR A 14 4.943 6.281 6.365 1.00 0.00 H new ATOM 0 HD2 TYR A 14 4.749 7.421 10.466 1.00 0.00 H new ATOM 0 HE1 TYR A 14 7.333 5.776 6.616 1.00 0.00 H new ATOM 0 HE2 TYR A 14 7.139 6.921 10.720 1.00 0.00 H new ATOM 0 HH TYR A 14 8.995 6.218 9.747 1.00 0.00 H new ATOM 181 N LYS A 15 0.174 7.113 8.110 1.00 0.00 N ATOM 182 CA LYS A 15 -1.100 7.421 7.472 1.00 0.00 C ATOM 183 C LYS A 15 -0.899 8.344 6.274 1.00 0.00 C ATOM 184 O LYS A 15 -0.278 9.400 6.389 1.00 0.00 O ATOM 185 CB LYS A 15 -2.052 8.074 8.478 1.00 0.00 C ATOM 186 CG LYS A 15 -3.280 8.696 7.837 1.00 0.00 C ATOM 187 CD LYS A 15 -4.198 9.316 8.877 1.00 0.00 C ATOM 188 CE LYS A 15 -5.119 10.356 8.258 1.00 0.00 C ATOM 189 NZ LYS A 15 -6.378 9.748 7.745 1.00 0.00 N ATOM 0 H LYS A 15 0.368 7.659 8.950 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.537 6.487 7.120 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.371 7.325 9.203 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -1.512 8.843 9.031 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.972 9.458 7.122 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.824 7.935 7.277 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.794 8.535 9.349 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.600 9.779 9.662 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -5.360 11.116 9.001 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -4.601 10.860 7.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -6.978 10.490 7.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -6.151 9.041 7.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -6.886 9.289 8.528 1.00 0.00 H new ATOM 203 N PHE A 16 -1.431 7.938 5.126 1.00 0.00 N ATOM 204 CA PHE A 16 -1.310 8.729 3.906 1.00 0.00 C ATOM 205 C PHE A 16 -2.564 9.568 3.676 1.00 0.00 C ATOM 206 O PHE A 16 -3.679 9.129 3.960 1.00 0.00 O ATOM 207 CB PHE A 16 -1.066 7.816 2.703 1.00 0.00 C ATOM 208 CG PHE A 16 -0.710 8.560 1.448 1.00 0.00 C ATOM 209 CD1 PHE A 16 -1.700 9.010 0.589 1.00 0.00 C ATOM 210 CD2 PHE A 16 0.614 8.810 1.127 1.00 0.00 C ATOM 211 CE1 PHE A 16 -1.375 9.694 -0.567 1.00 0.00 C ATOM 212 CE2 PHE A 16 0.945 9.495 -0.028 1.00 0.00 C ATOM 213 CZ PHE A 16 -0.051 9.938 -0.875 1.00 0.00 C ATOM 0 H PHE A 16 -1.950 7.067 5.014 1.00 0.00 H new ATOM 0 HA PHE A 16 -0.460 9.401 4.021 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -0.263 7.119 2.943 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -1.961 7.221 2.521 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -2.737 8.824 0.826 1.00 0.00 H new ATOM 0 HD2 PHE A 16 1.397 8.466 1.786 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -2.156 10.038 -1.229 1.00 0.00 H new ATOM 0 HE2 PHE A 16 1.981 9.683 -0.267 1.00 0.00 H new ATOM 0 HZ PHE A 16 0.205 10.474 -1.777 1.00 0.00 H new ATOM 223 N VAL A 17 -2.373 10.777 3.159 1.00 0.00 N ATOM 224 CA VAL A 17 -3.487 11.679 2.890 1.00 0.00 C ATOM 225 C VAL A 17 -3.599 11.983 1.400 1.00 0.00 C ATOM 226 O VAL A 17 -2.965 12.902 0.880 1.00 0.00 O ATOM 227 CB VAL A 17 -3.338 13.002 3.663 1.00 0.00 C ATOM 228 CG1 VAL A 17 -4.507 13.929 3.366 1.00 0.00 C ATOM 229 CG2 VAL A 17 -3.224 12.735 5.157 1.00 0.00 C ATOM 0 H VAL A 17 -1.457 11.155 2.918 1.00 0.00 H new ATOM 0 HA VAL A 17 -4.392 11.173 3.224 1.00 0.00 H new ATOM 0 HB VAL A 17 -2.423 13.495 3.334 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.384 14.859 3.921 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -4.538 14.145 2.298 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -5.438 13.448 3.666 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -3.119 13.681 5.689 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -4.120 12.221 5.504 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -2.351 12.112 5.350 1.00 0.00 H new ATOM 239 N PRO A 18 -4.425 11.195 0.695 1.00 0.00 N ATOM 240 CA PRO A 18 -4.641 11.362 -0.745 1.00 0.00 C ATOM 241 C PRO A 18 -5.417 12.634 -1.071 1.00 0.00 C ATOM 242 O PRO A 18 -6.567 12.790 -0.664 1.00 0.00 O ATOM 243 CB PRO A 18 -5.457 10.125 -1.127 1.00 0.00 C ATOM 244 CG PRO A 18 -6.149 9.724 0.130 1.00 0.00 C ATOM 245 CD PRO A 18 -5.211 10.081 1.251 1.00 0.00 C ATOM 0 HA PRO A 18 -3.702 11.455 -1.290 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -6.172 10.351 -1.918 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -4.815 9.326 -1.497 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -7.100 10.246 0.236 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -6.370 8.657 0.131 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.753 10.380 2.149 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -4.576 9.239 1.527 1.00 0.00 H new ATOM 253 N GLN A 19 -4.780 13.537 -1.809 1.00 0.00 N ATOM 254 CA GLN A 19 -5.412 14.795 -2.189 1.00 0.00 C ATOM 255 C GLN A 19 -6.452 14.573 -3.281 1.00 0.00 C ATOM 256 O GLN A 19 -7.414 15.332 -3.398 1.00 0.00 O ATOM 257 CB GLN A 19 -4.358 15.796 -2.667 1.00 0.00 C ATOM 258 CG GLN A 19 -3.231 16.015 -1.672 1.00 0.00 C ATOM 259 CD GLN A 19 -1.969 16.544 -2.326 1.00 0.00 C ATOM 260 OE1 GLN A 19 -1.935 16.783 -3.533 1.00 0.00 O ATOM 261 NE2 GLN A 19 -0.923 16.730 -1.529 1.00 0.00 N ATOM 0 H GLN A 19 -3.828 13.421 -2.155 1.00 0.00 H new ATOM 0 HA GLN A 19 -5.915 15.200 -1.311 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -3.937 15.445 -3.609 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -4.842 16.751 -2.871 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -3.560 16.717 -0.905 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -3.008 15.074 -1.169 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -0.996 16.518 -0.534 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -0.047 17.084 -1.912 1.00 0.00 H new ATOM 270 N GLU A 20 -6.252 13.528 -4.079 1.00 0.00 N ATOM 271 CA GLU A 20 -7.174 13.208 -5.163 1.00 0.00 C ATOM 272 C GLU A 20 -7.505 11.718 -5.173 1.00 0.00 C ATOM 273 O GLU A 20 -6.733 10.897 -4.679 1.00 0.00 O ATOM 274 CB GLU A 20 -6.574 13.618 -6.509 1.00 0.00 C ATOM 275 CG GLU A 20 -6.527 15.122 -6.722 1.00 0.00 C ATOM 276 CD GLU A 20 -7.903 15.725 -6.927 1.00 0.00 C ATOM 277 OE1 GLU A 20 -8.769 15.043 -7.514 1.00 0.00 O ATOM 278 OE2 GLU A 20 -8.113 16.880 -6.500 1.00 0.00 O ATOM 0 H GLU A 20 -5.461 12.890 -3.995 1.00 0.00 H new ATOM 0 HA GLU A 20 -8.096 13.766 -4.999 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -5.563 13.217 -6.584 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -7.157 13.164 -7.310 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -6.053 15.593 -5.861 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -5.905 15.343 -7.589 1.00 0.00 H new ATOM 285 N ASN A 21 -8.657 11.378 -5.740 1.00 0.00 N ATOM 286 CA ASN A 21 -9.092 9.988 -5.814 1.00 0.00 C ATOM 287 C ASN A 21 -7.935 9.077 -6.216 1.00 0.00 C ATOM 288 O ASN A 21 -7.679 8.063 -5.569 1.00 0.00 O ATOM 289 CB ASN A 21 -10.240 9.844 -6.815 1.00 0.00 C ATOM 290 CG ASN A 21 -11.212 11.006 -6.752 1.00 0.00 C ATOM 291 OD1 ASN A 21 -11.405 11.723 -7.734 1.00 0.00 O ATOM 292 ND2 ASN A 21 -11.830 11.198 -5.592 1.00 0.00 N ATOM 0 H ASN A 21 -9.307 12.046 -6.155 1.00 0.00 H new ATOM 0 HA ASN A 21 -9.441 9.689 -4.826 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -9.832 9.770 -7.823 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -10.775 8.915 -6.618 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -12.495 11.964 -5.489 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -11.640 10.579 -4.804 1.00 0.00 H new ATOM 299 N GLU A 22 -7.241 9.448 -7.287 1.00 0.00 N ATOM 300 CA GLU A 22 -6.113 8.664 -7.774 1.00 0.00 C ATOM 301 C GLU A 22 -5.303 8.096 -6.612 1.00 0.00 C ATOM 302 O GLU A 22 -4.984 6.907 -6.587 1.00 0.00 O ATOM 303 CB GLU A 22 -5.213 9.524 -8.665 1.00 0.00 C ATOM 304 CG GLU A 22 -5.906 10.037 -9.916 1.00 0.00 C ATOM 305 CD GLU A 22 -5.028 10.970 -10.727 1.00 0.00 C ATOM 306 OE1 GLU A 22 -3.791 10.806 -10.688 1.00 0.00 O ATOM 307 OE2 GLU A 22 -5.580 11.865 -11.403 1.00 0.00 O ATOM 0 H GLU A 22 -7.440 10.286 -7.833 1.00 0.00 H new ATOM 0 HA GLU A 22 -6.507 7.834 -8.360 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -4.849 10.374 -8.087 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -4.340 8.940 -8.957 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -6.201 9.191 -10.536 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -6.820 10.559 -9.633 1.00 0.00 H new ATOM 314 N ASP A 23 -4.974 8.954 -5.653 1.00 0.00 N ATOM 315 CA ASP A 23 -4.203 8.538 -4.487 1.00 0.00 C ATOM 316 C ASP A 23 -5.011 7.586 -3.611 1.00 0.00 C ATOM 317 O ASP A 23 -6.233 7.492 -3.742 1.00 0.00 O ATOM 318 CB ASP A 23 -3.772 9.759 -3.673 1.00 0.00 C ATOM 319 CG ASP A 23 -2.856 10.681 -4.453 1.00 0.00 C ATOM 320 OD1 ASP A 23 -2.216 10.207 -5.415 1.00 0.00 O ATOM 321 OD2 ASP A 23 -2.778 11.877 -4.101 1.00 0.00 O ATOM 0 H ASP A 23 -5.229 9.942 -5.660 1.00 0.00 H new ATOM 0 HA ASP A 23 -3.315 8.013 -4.838 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -4.657 10.312 -3.357 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -3.264 9.427 -2.768 1.00 0.00 H new ATOM 326 N LEU A 24 -4.323 6.882 -2.720 1.00 0.00 N ATOM 327 CA LEU A 24 -4.977 5.936 -1.822 1.00 0.00 C ATOM 328 C LEU A 24 -4.724 6.305 -0.364 1.00 0.00 C ATOM 329 O LEU A 24 -3.618 6.700 0.003 1.00 0.00 O ATOM 330 CB LEU A 24 -4.478 4.516 -2.094 1.00 0.00 C ATOM 331 CG LEU A 24 -4.467 3.567 -0.896 1.00 0.00 C ATOM 332 CD1 LEU A 24 -5.888 3.241 -0.460 1.00 0.00 C ATOM 333 CD2 LEU A 24 -3.706 2.293 -1.231 1.00 0.00 C ATOM 0 H LEU A 24 -3.312 6.948 -2.600 1.00 0.00 H new ATOM 0 HA LEU A 24 -6.050 5.980 -2.008 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -5.100 4.077 -2.874 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -3.465 4.578 -2.492 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.959 4.063 -0.069 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -5.860 2.564 0.394 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -6.402 4.160 -0.178 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -6.421 2.765 -1.283 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.709 1.629 -0.366 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -4.185 1.794 -2.073 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.678 2.542 -1.494 1.00 0.00 H new ATOM 345 N GLU A 25 -5.757 6.172 0.463 1.00 0.00 N ATOM 346 CA GLU A 25 -5.645 6.490 1.881 1.00 0.00 C ATOM 347 C GLU A 25 -5.307 5.244 2.694 1.00 0.00 C ATOM 348 O GLU A 25 -5.970 4.214 2.574 1.00 0.00 O ATOM 349 CB GLU A 25 -6.948 7.108 2.392 1.00 0.00 C ATOM 350 CG GLU A 25 -6.809 7.794 3.741 1.00 0.00 C ATOM 351 CD GLU A 25 -7.929 8.779 4.013 1.00 0.00 C ATOM 352 OE1 GLU A 25 -7.842 9.926 3.525 1.00 0.00 O ATOM 353 OE2 GLU A 25 -8.893 8.405 4.713 1.00 0.00 O ATOM 0 H GLU A 25 -6.680 5.846 0.175 1.00 0.00 H new ATOM 0 HA GLU A 25 -4.837 7.211 2.002 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -7.308 7.832 1.661 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -7.705 6.328 2.467 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -6.794 7.040 4.528 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -5.853 8.316 3.782 1.00 0.00 H new ATOM 360 N MET A 26 -4.272 5.346 3.520 1.00 0.00 N ATOM 361 CA MET A 26 -3.846 4.227 4.353 1.00 0.00 C ATOM 362 C MET A 26 -3.520 4.696 5.768 1.00 0.00 C ATOM 363 O MET A 26 -3.324 5.887 6.007 1.00 0.00 O ATOM 364 CB MET A 26 -2.626 3.540 3.737 1.00 0.00 C ATOM 365 CG MET A 26 -1.698 4.493 3.002 1.00 0.00 C ATOM 366 SD MET A 26 -0.319 3.646 2.207 1.00 0.00 S ATOM 367 CE MET A 26 0.994 4.840 2.444 1.00 0.00 C ATOM 0 H MET A 26 -3.712 6.192 3.631 1.00 0.00 H new ATOM 0 HA MET A 26 -4.668 3.513 4.406 1.00 0.00 H new ATOM 0 HB2 MET A 26 -2.066 3.037 4.525 1.00 0.00 H new ATOM 0 HB3 MET A 26 -2.964 2.769 3.045 1.00 0.00 H new ATOM 0 HG2 MET A 26 -2.267 5.039 2.249 1.00 0.00 H new ATOM 0 HG3 MET A 26 -1.310 5.230 3.705 1.00 0.00 H new ATOM 0 HE1 MET A 26 1.955 4.370 2.235 1.00 0.00 H new ATOM 0 HE2 MET A 26 0.847 5.682 1.767 1.00 0.00 H new ATOM 0 HE3 MET A 26 0.980 5.196 3.474 1.00 0.00 H new ATOM 377 N ARG A 27 -3.463 3.751 6.701 1.00 0.00 N ATOM 378 CA ARG A 27 -3.162 4.068 8.092 1.00 0.00 C ATOM 379 C ARG A 27 -2.071 3.150 8.635 1.00 0.00 C ATOM 380 O ARG A 27 -1.826 2.061 8.115 1.00 0.00 O ATOM 381 CB ARG A 27 -4.422 3.944 8.950 1.00 0.00 C ATOM 382 CG ARG A 27 -5.337 2.806 8.528 1.00 0.00 C ATOM 383 CD ARG A 27 -6.771 3.049 8.972 1.00 0.00 C ATOM 384 NE ARG A 27 -6.946 2.820 10.404 1.00 0.00 N ATOM 385 CZ ARG A 27 -8.085 3.045 11.049 1.00 0.00 C ATOM 386 NH1 ARG A 27 -9.144 3.502 10.395 1.00 0.00 N ATOM 387 NH2 ARG A 27 -8.167 2.812 12.353 1.00 0.00 N ATOM 0 H ARG A 27 -3.621 2.760 6.519 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.802 5.096 8.134 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -4.130 3.798 9.990 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -4.977 4.881 8.903 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -5.305 2.695 7.444 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -4.976 1.870 8.955 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -7.057 4.073 8.731 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -7.439 2.392 8.415 1.00 0.00 H new ATOM 0 HE ARG A 27 -6.151 2.468 10.937 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -9.086 3.682 9.393 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -10.017 3.673 10.894 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -7.355 2.460 12.860 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -9.042 2.985 12.848 1.00 0.00 H new ATOM 401 N PRO A 28 -1.400 3.597 9.707 1.00 0.00 N ATOM 402 CA PRO A 28 -0.325 2.831 10.344 1.00 0.00 C ATOM 403 C PRO A 28 -0.845 1.592 11.065 1.00 0.00 C ATOM 404 O PRO A 28 -1.337 1.677 12.189 1.00 0.00 O ATOM 405 CB PRO A 28 0.271 3.823 11.346 1.00 0.00 C ATOM 406 CG PRO A 28 -0.838 4.771 11.646 1.00 0.00 C ATOM 407 CD PRO A 28 -1.639 4.886 10.379 1.00 0.00 C ATOM 0 HA PRO A 28 0.394 2.455 9.617 1.00 0.00 H new ATOM 0 HB2 PRO A 28 0.614 3.317 12.248 1.00 0.00 H new ATOM 0 HB3 PRO A 28 1.132 4.342 10.925 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -1.455 4.403 12.466 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -0.449 5.742 11.951 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -2.698 5.041 10.586 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -1.307 5.725 9.768 1.00 0.00 H new ATOM 415 N GLY A 29 -0.730 0.441 10.411 1.00 0.00 N ATOM 416 CA GLY A 29 -1.193 -0.800 11.005 1.00 0.00 C ATOM 417 C GLY A 29 -2.155 -1.550 10.106 1.00 0.00 C ATOM 418 O GLY A 29 -2.683 -2.596 10.486 1.00 0.00 O ATOM 0 H GLY A 29 -0.324 0.345 9.480 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.335 -1.436 11.225 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -1.682 -0.584 11.955 1.00 0.00 H new ATOM 422 N ASP A 30 -2.385 -1.016 8.912 1.00 0.00 N ATOM 423 CA ASP A 30 -3.291 -1.642 7.956 1.00 0.00 C ATOM 424 C ASP A 30 -2.528 -2.556 7.002 1.00 0.00 C ATOM 425 O ASP A 30 -1.318 -2.413 6.825 1.00 0.00 O ATOM 426 CB ASP A 30 -4.048 -0.575 7.164 1.00 0.00 C ATOM 427 CG ASP A 30 -5.333 -0.150 7.848 1.00 0.00 C ATOM 428 OD1 ASP A 30 -5.467 -0.395 9.065 1.00 0.00 O ATOM 429 OD2 ASP A 30 -6.204 0.429 7.165 1.00 0.00 O ATOM 0 H ASP A 30 -1.957 -0.151 8.583 1.00 0.00 H new ATOM 0 HA ASP A 30 -4.007 -2.246 8.514 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -3.407 0.296 7.028 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -4.278 -0.959 6.170 1.00 0.00 H new ATOM 434 N ILE A 31 -3.243 -3.494 6.390 1.00 0.00 N ATOM 435 CA ILE A 31 -2.633 -4.430 5.454 1.00 0.00 C ATOM 436 C ILE A 31 -3.013 -4.096 4.016 1.00 0.00 C ATOM 437 O ILE A 31 -4.176 -4.211 3.628 1.00 0.00 O ATOM 438 CB ILE A 31 -3.047 -5.882 5.759 1.00 0.00 C ATOM 439 CG1 ILE A 31 -2.772 -6.216 7.227 1.00 0.00 C ATOM 440 CG2 ILE A 31 -2.310 -6.847 4.843 1.00 0.00 C ATOM 441 CD1 ILE A 31 -1.314 -6.494 7.520 1.00 0.00 C ATOM 0 H ILE A 31 -4.245 -3.626 6.526 1.00 0.00 H new ATOM 0 HA ILE A 31 -1.554 -4.336 5.573 1.00 0.00 H new ATOM 0 HB ILE A 31 -4.117 -5.985 5.577 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -3.108 -5.386 7.849 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -3.364 -7.086 7.510 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -2.613 -7.869 5.071 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -2.552 -6.620 3.805 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -1.236 -6.745 4.996 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -1.193 -6.723 8.579 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -0.979 -7.343 6.924 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -0.719 -5.616 7.268 1.00 0.00 H new ATOM 453 N ILE A 32 -2.025 -3.684 3.229 1.00 0.00 N ATOM 454 CA ILE A 32 -2.255 -3.336 1.832 1.00 0.00 C ATOM 455 C ILE A 32 -1.821 -4.467 0.906 1.00 0.00 C ATOM 456 O ILE A 32 -0.788 -5.102 1.123 1.00 0.00 O ATOM 457 CB ILE A 32 -1.505 -2.050 1.441 1.00 0.00 C ATOM 458 CG1 ILE A 32 -1.980 -0.875 2.299 1.00 0.00 C ATOM 459 CG2 ILE A 32 -1.705 -1.748 -0.036 1.00 0.00 C ATOM 460 CD1 ILE A 32 -0.915 0.173 2.532 1.00 0.00 C ATOM 0 H ILE A 32 -1.057 -3.583 3.535 1.00 0.00 H new ATOM 0 HA ILE A 32 -3.326 -3.169 1.720 1.00 0.00 H new ATOM 0 HB ILE A 32 -0.440 -2.200 1.620 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -2.839 -0.408 1.817 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -2.322 -1.254 3.262 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -1.168 -0.836 -0.297 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -1.323 -2.577 -0.632 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -2.768 -1.615 -0.240 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -1.322 0.975 3.147 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -0.065 -0.280 3.042 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -0.589 0.580 1.575 1.00 0.00 H new ATOM 472 N THR A 33 -2.615 -4.713 -0.132 1.00 0.00 N ATOM 473 CA THR A 33 -2.313 -5.766 -1.093 1.00 0.00 C ATOM 474 C THR A 33 -1.601 -5.204 -2.318 1.00 0.00 C ATOM 475 O THR A 33 -2.230 -4.611 -3.197 1.00 0.00 O ATOM 476 CB THR A 33 -3.591 -6.496 -1.546 1.00 0.00 C ATOM 477 OG1 THR A 33 -4.296 -7.002 -0.407 1.00 0.00 O ATOM 478 CG2 THR A 33 -3.254 -7.641 -2.489 1.00 0.00 C ATOM 0 H THR A 33 -3.472 -4.197 -0.328 1.00 0.00 H new ATOM 0 HA THR A 33 -1.657 -6.476 -0.589 1.00 0.00 H new ATOM 0 HB THR A 33 -4.222 -5.783 -2.076 1.00 0.00 H new ATOM 0 HG1 THR A 33 -5.108 -7.463 -0.703 1.00 0.00 H new ATOM 0 HG21 THR A 33 -4.172 -8.142 -2.796 1.00 0.00 H new ATOM 0 HG22 THR A 33 -2.743 -7.250 -3.369 1.00 0.00 H new ATOM 0 HG23 THR A 33 -2.605 -8.353 -1.979 1.00 0.00 H new ATOM 486 N LEU A 34 -0.288 -5.393 -2.372 1.00 0.00 N ATOM 487 CA LEU A 34 0.511 -4.906 -3.492 1.00 0.00 C ATOM 488 C LEU A 34 0.013 -5.489 -4.810 1.00 0.00 C ATOM 489 O LEU A 34 0.019 -6.705 -5.005 1.00 0.00 O ATOM 490 CB LEU A 34 1.984 -5.262 -3.287 1.00 0.00 C ATOM 491 CG LEU A 34 2.991 -4.442 -4.094 1.00 0.00 C ATOM 492 CD1 LEU A 34 3.076 -3.022 -3.557 1.00 0.00 C ATOM 493 CD2 LEU A 34 4.361 -5.106 -4.069 1.00 0.00 C ATOM 0 H LEU A 34 0.247 -5.880 -1.653 1.00 0.00 H new ATOM 0 HA LEU A 34 0.409 -3.822 -3.534 1.00 0.00 H new ATOM 0 HB2 LEU A 34 2.220 -5.151 -2.229 1.00 0.00 H new ATOM 0 HB3 LEU A 34 2.121 -6.315 -3.535 1.00 0.00 H new ATOM 0 HG LEU A 34 2.649 -4.398 -5.128 1.00 0.00 H new ATOM 0 HD11 LEU A 34 3.798 -2.454 -4.144 1.00 0.00 H new ATOM 0 HD12 LEU A 34 2.097 -2.547 -3.627 1.00 0.00 H new ATOM 0 HD13 LEU A 34 3.394 -3.046 -2.515 1.00 0.00 H new ATOM 0 HD21 LEU A 34 5.065 -4.509 -4.648 1.00 0.00 H new ATOM 0 HD22 LEU A 34 4.710 -5.181 -3.039 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.290 -6.104 -4.502 1.00 0.00 H new ATOM 505 N LEU A 35 -0.415 -4.615 -5.714 1.00 0.00 N ATOM 506 CA LEU A 35 -0.914 -5.043 -7.016 1.00 0.00 C ATOM 507 C LEU A 35 0.095 -4.729 -8.116 1.00 0.00 C ATOM 508 O LEU A 35 0.455 -5.600 -8.907 1.00 0.00 O ATOM 509 CB LEU A 35 -2.248 -4.360 -7.323 1.00 0.00 C ATOM 510 CG LEU A 35 -3.358 -4.559 -6.290 1.00 0.00 C ATOM 511 CD1 LEU A 35 -4.521 -3.620 -6.568 1.00 0.00 C ATOM 512 CD2 LEU A 35 -3.828 -6.007 -6.285 1.00 0.00 C ATOM 0 H LEU A 35 -0.427 -3.605 -5.569 1.00 0.00 H new ATOM 0 HA LEU A 35 -1.064 -6.122 -6.983 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -2.069 -3.290 -7.433 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -2.606 -4.724 -8.286 1.00 0.00 H new ATOM 0 HG LEU A 35 -2.957 -4.324 -5.304 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -5.301 -3.776 -5.823 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -4.175 -2.588 -6.520 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -4.922 -3.822 -7.561 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -4.618 -6.131 -5.544 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -4.211 -6.268 -7.271 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -2.992 -6.660 -6.036 1.00 0.00 H new ATOM 524 N GLU A 36 0.549 -3.481 -8.157 1.00 0.00 N ATOM 525 CA GLU A 36 1.519 -3.054 -9.159 1.00 0.00 C ATOM 526 C GLU A 36 2.840 -2.661 -8.505 1.00 0.00 C ATOM 527 O GLU A 36 2.878 -1.800 -7.626 1.00 0.00 O ATOM 528 CB GLU A 36 0.967 -1.877 -9.966 1.00 0.00 C ATOM 529 CG GLU A 36 1.532 -1.785 -11.374 1.00 0.00 C ATOM 530 CD GLU A 36 0.648 -0.979 -12.306 1.00 0.00 C ATOM 531 OE1 GLU A 36 0.698 0.267 -12.241 1.00 0.00 O ATOM 532 OE2 GLU A 36 -0.093 -1.595 -13.100 1.00 0.00 O ATOM 0 H GLU A 36 0.261 -2.748 -7.509 1.00 0.00 H new ATOM 0 HA GLU A 36 1.702 -3.893 -9.831 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -0.118 -1.964 -10.024 1.00 0.00 H new ATOM 0 HB3 GLU A 36 1.184 -0.950 -9.435 1.00 0.00 H new ATOM 0 HG2 GLU A 36 2.522 -1.331 -11.335 1.00 0.00 H new ATOM 0 HG3 GLU A 36 1.658 -2.790 -11.777 1.00 0.00 H new ATOM 539 N ASP A 37 3.921 -3.299 -8.941 1.00 0.00 N ATOM 540 CA ASP A 37 5.245 -3.016 -8.399 1.00 0.00 C ATOM 541 C ASP A 37 6.208 -2.600 -9.506 1.00 0.00 C ATOM 542 O ASP A 37 7.352 -3.054 -9.551 1.00 0.00 O ATOM 543 CB ASP A 37 5.792 -4.242 -7.665 1.00 0.00 C ATOM 544 CG ASP A 37 6.092 -5.393 -8.605 1.00 0.00 C ATOM 545 OD1 ASP A 37 5.136 -5.957 -9.178 1.00 0.00 O ATOM 546 OD2 ASP A 37 7.283 -5.730 -8.768 1.00 0.00 O ATOM 0 H ASP A 37 3.906 -4.015 -9.667 1.00 0.00 H new ATOM 0 HA ASP A 37 5.152 -2.191 -7.693 1.00 0.00 H new ATOM 0 HB2 ASP A 37 6.701 -3.966 -7.131 1.00 0.00 H new ATOM 0 HB3 ASP A 37 5.069 -4.567 -6.917 1.00 0.00 H new ATOM 551 N SER A 38 5.738 -1.735 -10.399 1.00 0.00 N ATOM 552 CA SER A 38 6.555 -1.262 -11.509 1.00 0.00 C ATOM 553 C SER A 38 7.138 0.115 -11.206 1.00 0.00 C ATOM 554 O SER A 38 8.323 0.361 -11.426 1.00 0.00 O ATOM 555 CB SER A 38 5.725 -1.205 -12.794 1.00 0.00 C ATOM 556 OG SER A 38 6.551 -1.318 -13.940 1.00 0.00 O ATOM 0 H SER A 38 4.795 -1.348 -10.375 1.00 0.00 H new ATOM 0 HA SER A 38 7.377 -1.964 -11.647 1.00 0.00 H new ATOM 0 HB2 SER A 38 4.989 -2.009 -12.791 1.00 0.00 H new ATOM 0 HB3 SER A 38 5.172 -0.267 -12.832 1.00 0.00 H new ATOM 0 HG SER A 38 5.997 -1.281 -14.748 1.00 0.00 H new ATOM 562 N ASN A 39 6.295 1.010 -10.700 1.00 0.00 N ATOM 563 CA ASN A 39 6.726 2.363 -10.367 1.00 0.00 C ATOM 564 C ASN A 39 7.318 2.414 -8.962 1.00 0.00 C ATOM 565 O ASN A 39 6.639 2.787 -8.006 1.00 0.00 O ATOM 566 CB ASN A 39 5.549 3.335 -10.473 1.00 0.00 C ATOM 567 CG ASN A 39 4.992 3.418 -11.881 1.00 0.00 C ATOM 568 OD1 ASN A 39 5.211 2.526 -12.700 1.00 0.00 O ATOM 569 ND2 ASN A 39 4.268 4.493 -12.168 1.00 0.00 N ATOM 0 H ASN A 39 5.310 0.823 -10.512 1.00 0.00 H new ATOM 0 HA ASN A 39 7.498 2.658 -11.078 1.00 0.00 H new ATOM 0 HB2 ASN A 39 4.759 3.020 -9.791 1.00 0.00 H new ATOM 0 HB3 ASN A 39 5.870 4.326 -10.153 1.00 0.00 H new ATOM 0 HD21 ASN A 39 3.867 4.604 -13.099 1.00 0.00 H new ATOM 0 HD22 ASN A 39 4.112 5.208 -11.457 1.00 0.00 H new ATOM 576 N GLU A 40 8.588 2.039 -8.847 1.00 0.00 N ATOM 577 CA GLU A 40 9.271 2.043 -7.559 1.00 0.00 C ATOM 578 C GLU A 40 8.801 3.211 -6.697 1.00 0.00 C ATOM 579 O GLU A 40 8.418 3.028 -5.541 1.00 0.00 O ATOM 580 CB GLU A 40 10.786 2.121 -7.760 1.00 0.00 C ATOM 581 CG GLU A 40 11.406 0.815 -8.229 1.00 0.00 C ATOM 582 CD GLU A 40 12.872 0.962 -8.589 1.00 0.00 C ATOM 583 OE1 GLU A 40 13.197 1.859 -9.395 1.00 0.00 O ATOM 584 OE2 GLU A 40 13.693 0.180 -8.066 1.00 0.00 O ATOM 0 H GLU A 40 9.164 1.729 -9.629 1.00 0.00 H new ATOM 0 HA GLU A 40 9.027 1.113 -7.045 1.00 0.00 H new ATOM 0 HB2 GLU A 40 11.008 2.901 -8.489 1.00 0.00 H new ATOM 0 HB3 GLU A 40 11.254 2.419 -6.822 1.00 0.00 H new ATOM 0 HG2 GLU A 40 11.302 0.065 -7.445 1.00 0.00 H new ATOM 0 HG3 GLU A 40 10.858 0.448 -9.096 1.00 0.00 H new ATOM 591 N ASP A 41 8.832 4.410 -7.267 1.00 0.00 N ATOM 592 CA ASP A 41 8.409 5.608 -6.553 1.00 0.00 C ATOM 593 C ASP A 41 7.066 5.385 -5.865 1.00 0.00 C ATOM 594 O ASP A 41 6.966 5.452 -4.640 1.00 0.00 O ATOM 595 CB ASP A 41 8.312 6.794 -7.514 1.00 0.00 C ATOM 596 CG ASP A 41 9.549 6.940 -8.379 1.00 0.00 C ATOM 597 OD1 ASP A 41 10.663 6.699 -7.868 1.00 0.00 O ATOM 598 OD2 ASP A 41 9.402 7.294 -9.568 1.00 0.00 O ATOM 0 H ASP A 41 9.146 4.578 -8.223 1.00 0.00 H new ATOM 0 HA ASP A 41 9.156 5.828 -5.790 1.00 0.00 H new ATOM 0 HB2 ASP A 41 7.438 6.670 -8.153 1.00 0.00 H new ATOM 0 HB3 ASP A 41 8.161 7.710 -6.942 1.00 0.00 H new ATOM 603 N TRP A 42 6.036 5.120 -6.661 1.00 0.00 N ATOM 604 CA TRP A 42 4.698 4.888 -6.129 1.00 0.00 C ATOM 605 C TRP A 42 4.224 3.475 -6.446 1.00 0.00 C ATOM 606 O TRP A 42 4.260 3.042 -7.598 1.00 0.00 O ATOM 607 CB TRP A 42 3.715 5.911 -6.701 1.00 0.00 C ATOM 608 CG TRP A 42 4.037 7.323 -6.319 1.00 0.00 C ATOM 609 CD1 TRP A 42 5.154 8.031 -6.660 1.00 0.00 C ATOM 610 CD2 TRP A 42 3.233 8.199 -5.520 1.00 0.00 C ATOM 611 NE1 TRP A 42 5.094 9.294 -6.122 1.00 0.00 N ATOM 612 CE2 TRP A 42 3.925 9.422 -5.419 1.00 0.00 C ATOM 613 CE3 TRP A 42 1.997 8.070 -4.882 1.00 0.00 C ATOM 614 CZ2 TRP A 42 3.420 10.506 -4.705 1.00 0.00 C ATOM 615 CZ3 TRP A 42 1.497 9.146 -4.174 1.00 0.00 C ATOM 616 CH2 TRP A 42 2.207 10.351 -4.090 1.00 0.00 C ATOM 0 H TRP A 42 6.102 5.060 -7.677 1.00 0.00 H new ATOM 0 HA TRP A 42 4.740 5.002 -5.046 1.00 0.00 H new ATOM 0 HB2 TRP A 42 3.708 5.829 -7.788 1.00 0.00 H new ATOM 0 HB3 TRP A 42 2.709 5.670 -6.357 1.00 0.00 H new ATOM 0 HD1 TRP A 42 5.966 7.653 -7.264 1.00 0.00 H new ATOM 0 HE1 TRP A 42 5.804 10.018 -6.229 1.00 0.00 H new ATOM 0 HE3 TRP A 42 1.442 7.145 -4.941 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 3.966 11.436 -4.639 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 0.542 9.057 -3.677 1.00 0.00 H new ATOM 0 HH2 TRP A 42 1.789 11.174 -3.529 1.00 0.00 H new ATOM 627 N TRP A 43 3.779 2.760 -5.419 1.00 0.00 N ATOM 628 CA TRP A 43 3.296 1.394 -5.590 1.00 0.00 C ATOM 629 C TRP A 43 1.779 1.331 -5.453 1.00 0.00 C ATOM 630 O TRP A 43 1.195 1.996 -4.597 1.00 0.00 O ATOM 631 CB TRP A 43 3.953 0.468 -4.566 1.00 0.00 C ATOM 632 CG TRP A 43 5.345 0.058 -4.941 1.00 0.00 C ATOM 633 CD1 TRP A 43 5.877 0.021 -6.198 1.00 0.00 C ATOM 634 CD2 TRP A 43 6.380 -0.374 -4.051 1.00 0.00 C ATOM 635 NE1 TRP A 43 7.181 -0.408 -6.143 1.00 0.00 N ATOM 636 CE2 TRP A 43 7.514 -0.656 -4.838 1.00 0.00 C ATOM 637 CE3 TRP A 43 6.460 -0.548 -2.667 1.00 0.00 C ATOM 638 CZ2 TRP A 43 8.711 -1.104 -4.284 1.00 0.00 C ATOM 639 CZ3 TRP A 43 7.648 -0.993 -2.119 1.00 0.00 C ATOM 640 CH2 TRP A 43 8.761 -1.266 -2.926 1.00 0.00 C ATOM 0 H TRP A 43 3.742 3.103 -4.459 1.00 0.00 H new ATOM 0 HA TRP A 43 3.564 1.063 -6.593 1.00 0.00 H new ATOM 0 HB2 TRP A 43 3.978 0.968 -3.598 1.00 0.00 H new ATOM 0 HB3 TRP A 43 3.339 -0.425 -4.448 1.00 0.00 H new ATOM 0 HD1 TRP A 43 5.350 0.289 -7.102 1.00 0.00 H new ATOM 0 HE1 TRP A 43 7.801 -0.523 -6.945 1.00 0.00 H new ATOM 0 HE3 TRP A 43 5.608 -0.338 -2.037 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 9.569 -1.316 -4.904 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 7.720 -1.133 -1.051 1.00 0.00 H new ATOM 0 HH2 TRP A 43 9.676 -1.611 -2.467 1.00 0.00 H new ATOM 651 N LYS A 44 1.145 0.528 -6.301 1.00 0.00 N ATOM 652 CA LYS A 44 -0.305 0.377 -6.273 1.00 0.00 C ATOM 653 C LYS A 44 -0.713 -0.786 -5.374 1.00 0.00 C ATOM 654 O LYS A 44 -0.042 -1.816 -5.331 1.00 0.00 O ATOM 655 CB LYS A 44 -0.842 0.154 -7.689 1.00 0.00 C ATOM 656 CG LYS A 44 -2.358 0.172 -7.774 1.00 0.00 C ATOM 657 CD LYS A 44 -2.835 0.288 -9.212 1.00 0.00 C ATOM 658 CE LYS A 44 -4.269 0.787 -9.285 1.00 0.00 C ATOM 659 NZ LYS A 44 -4.645 1.196 -10.667 1.00 0.00 N ATOM 0 H LYS A 44 1.613 -0.028 -7.016 1.00 0.00 H new ATOM 0 HA LYS A 44 -0.734 1.294 -5.868 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -0.440 0.925 -8.347 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -0.477 -0.804 -8.060 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -2.759 -0.739 -7.329 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -2.746 1.008 -7.193 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -2.183 0.970 -9.759 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -2.762 -0.684 -9.700 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -4.944 0.003 -8.942 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -4.394 1.633 -8.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -5.630 1.530 -10.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -4.017 1.962 -10.985 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -4.551 0.382 -11.308 1.00 0.00 H new ATOM 673 N GLY A 45 -1.821 -0.614 -4.659 1.00 0.00 N ATOM 674 CA GLY A 45 -2.300 -1.658 -3.772 1.00 0.00 C ATOM 675 C GLY A 45 -3.813 -1.691 -3.680 1.00 0.00 C ATOM 676 O GLY A 45 -4.502 -0.971 -4.402 1.00 0.00 O ATOM 0 H GLY A 45 -2.395 0.229 -4.678 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -1.939 -2.624 -4.125 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -1.882 -1.506 -2.777 1.00 0.00 H new ATOM 680 N LYS A 46 -4.331 -2.530 -2.790 1.00 0.00 N ATOM 681 CA LYS A 46 -5.772 -2.656 -2.605 1.00 0.00 C ATOM 682 C LYS A 46 -6.119 -2.824 -1.129 1.00 0.00 C ATOM 683 O LYS A 46 -5.743 -3.814 -0.503 1.00 0.00 O ATOM 684 CB LYS A 46 -6.308 -3.846 -3.405 1.00 0.00 C ATOM 685 CG LYS A 46 -7.757 -4.182 -3.098 1.00 0.00 C ATOM 686 CD LYS A 46 -8.232 -5.383 -3.898 1.00 0.00 C ATOM 687 CE LYS A 46 -8.493 -5.017 -5.351 1.00 0.00 C ATOM 688 NZ LYS A 46 -9.883 -4.524 -5.558 1.00 0.00 N ATOM 0 H LYS A 46 -3.774 -3.133 -2.185 1.00 0.00 H new ATOM 0 HA LYS A 46 -6.241 -1.741 -2.968 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -6.211 -3.631 -4.469 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -5.690 -4.720 -3.199 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -7.866 -4.387 -2.033 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -8.387 -3.321 -3.323 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -7.483 -6.173 -3.850 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -9.144 -5.781 -3.452 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -7.785 -4.250 -5.665 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -8.319 -5.889 -5.982 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -10.021 -4.285 -6.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -10.559 -5.265 -5.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -10.041 -3.677 -4.976 1.00 0.00 H new ATOM 702 N ILE A 47 -6.839 -1.851 -0.581 1.00 0.00 N ATOM 703 CA ILE A 47 -7.239 -1.893 0.820 1.00 0.00 C ATOM 704 C ILE A 47 -8.688 -2.345 0.965 1.00 0.00 C ATOM 705 O ILE A 47 -9.451 -2.334 -0.001 1.00 0.00 O ATOM 706 CB ILE A 47 -7.072 -0.519 1.495 1.00 0.00 C ATOM 707 CG1 ILE A 47 -5.661 0.024 1.254 1.00 0.00 C ATOM 708 CG2 ILE A 47 -7.358 -0.623 2.985 1.00 0.00 C ATOM 709 CD1 ILE A 47 -5.365 1.296 2.016 1.00 0.00 C ATOM 0 H ILE A 47 -7.157 -1.024 -1.086 1.00 0.00 H new ATOM 0 HA ILE A 47 -6.585 -2.613 1.313 1.00 0.00 H new ATOM 0 HB ILE A 47 -7.788 0.175 1.055 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -4.934 -0.737 1.537 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -5.529 0.210 0.188 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -7.236 0.356 3.448 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -8.380 -0.971 3.136 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -6.664 -1.329 3.440 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -4.348 1.623 1.797 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -6.068 2.072 1.715 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -5.464 1.111 3.086 1.00 0.00 H new ATOM 721 N GLN A 48 -9.060 -2.741 2.178 1.00 0.00 N ATOM 722 CA GLN A 48 -10.418 -3.196 2.450 1.00 0.00 C ATOM 723 C GLN A 48 -11.424 -2.461 1.570 1.00 0.00 C ATOM 724 O GLN A 48 -11.979 -3.034 0.632 1.00 0.00 O ATOM 725 CB GLN A 48 -10.764 -2.986 3.925 1.00 0.00 C ATOM 726 CG GLN A 48 -9.972 -3.878 4.868 1.00 0.00 C ATOM 727 CD GLN A 48 -10.361 -3.683 6.320 1.00 0.00 C ATOM 728 OE1 GLN A 48 -9.766 -2.872 7.031 1.00 0.00 O ATOM 729 NE2 GLN A 48 -11.366 -4.426 6.769 1.00 0.00 N ATOM 0 H GLN A 48 -8.440 -2.756 2.988 1.00 0.00 H new ATOM 0 HA GLN A 48 -10.470 -4.260 2.220 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -10.584 -1.943 4.187 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -11.828 -3.172 4.070 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -10.127 -4.921 4.591 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -8.908 -3.671 4.750 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -11.831 -5.086 6.145 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -11.673 -4.337 7.738 1.00 0.00 H new ATOM 738 N ASP A 49 -11.655 -1.190 1.879 1.00 0.00 N ATOM 739 CA ASP A 49 -12.594 -0.376 1.116 1.00 0.00 C ATOM 740 C ASP A 49 -11.897 0.843 0.519 1.00 0.00 C ATOM 741 O ASP A 49 -12.548 1.804 0.109 1.00 0.00 O ATOM 742 CB ASP A 49 -13.755 0.071 2.006 1.00 0.00 C ATOM 743 CG ASP A 49 -14.573 -1.098 2.520 1.00 0.00 C ATOM 744 OD1 ASP A 49 -14.888 -2.001 1.717 1.00 0.00 O ATOM 745 OD2 ASP A 49 -14.897 -1.110 3.726 1.00 0.00 O ATOM 0 H ASP A 49 -11.205 -0.701 2.653 1.00 0.00 H new ATOM 0 HA ASP A 49 -12.984 -0.985 0.301 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -13.364 0.637 2.852 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -14.402 0.744 1.444 1.00 0.00 H new ATOM 750 N ARG A 50 -10.570 0.796 0.475 1.00 0.00 N ATOM 751 CA ARG A 50 -9.784 1.897 -0.069 1.00 0.00 C ATOM 752 C ARG A 50 -8.888 1.415 -1.206 1.00 0.00 C ATOM 753 O ARG A 50 -8.196 0.405 -1.078 1.00 0.00 O ATOM 754 CB ARG A 50 -8.933 2.536 1.030 1.00 0.00 C ATOM 755 CG ARG A 50 -9.618 3.697 1.733 1.00 0.00 C ATOM 756 CD ARG A 50 -10.470 3.217 2.898 1.00 0.00 C ATOM 757 NE ARG A 50 -11.844 2.935 2.492 1.00 0.00 N ATOM 758 CZ ARG A 50 -12.730 3.878 2.193 1.00 0.00 C ATOM 759 NH1 ARG A 50 -12.388 5.157 2.254 1.00 0.00 N ATOM 760 NH2 ARG A 50 -13.962 3.541 1.832 1.00 0.00 N ATOM 0 H ARG A 50 -10.016 0.007 0.809 1.00 0.00 H new ATOM 0 HA ARG A 50 -10.474 2.643 -0.464 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -8.677 1.776 1.768 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -7.997 2.887 0.595 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -8.867 4.399 2.095 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -10.243 4.237 1.022 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -10.026 2.318 3.325 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -10.472 3.974 3.682 1.00 0.00 H new ATOM 0 HE ARG A 50 -12.139 1.960 2.435 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -11.442 5.419 2.531 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -13.071 5.879 2.024 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -14.228 2.558 1.784 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -14.642 4.265 1.602 1.00 0.00 H new ATOM 774 N ILE A 51 -8.907 2.144 -2.317 1.00 0.00 N ATOM 775 CA ILE A 51 -8.096 1.791 -3.476 1.00 0.00 C ATOM 776 C ILE A 51 -7.425 3.023 -4.072 1.00 0.00 C ATOM 777 O ILE A 51 -7.978 4.122 -4.041 1.00 0.00 O ATOM 778 CB ILE A 51 -8.940 1.102 -4.565 1.00 0.00 C ATOM 779 CG1 ILE A 51 -9.734 -0.060 -3.966 1.00 0.00 C ATOM 780 CG2 ILE A 51 -8.048 0.614 -5.696 1.00 0.00 C ATOM 781 CD1 ILE A 51 -10.723 -0.677 -4.930 1.00 0.00 C ATOM 0 H ILE A 51 -9.475 2.982 -2.439 1.00 0.00 H new ATOM 0 HA ILE A 51 -7.332 1.097 -3.127 1.00 0.00 H new ATOM 0 HB ILE A 51 -9.645 1.827 -4.971 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -9.039 -0.829 -3.630 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -10.270 0.293 -3.085 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -8.659 0.129 -6.458 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -7.523 1.461 -6.137 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -7.322 -0.099 -5.305 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -11.250 -1.494 -4.437 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -11.441 0.079 -5.248 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -10.191 -1.061 -5.801 1.00 0.00 H new ATOM 793 N GLY A 52 -6.227 2.832 -4.618 1.00 0.00 N ATOM 794 CA GLY A 52 -5.500 3.936 -5.216 1.00 0.00 C ATOM 795 C GLY A 52 -3.999 3.721 -5.196 1.00 0.00 C ATOM 796 O GLY A 52 -3.528 2.607 -4.968 1.00 0.00 O ATOM 0 H GLY A 52 -5.748 1.932 -4.656 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -5.831 4.069 -6.246 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -5.739 4.856 -4.683 1.00 0.00 H new ATOM 800 N PHE A 53 -3.246 4.789 -5.437 1.00 0.00 N ATOM 801 CA PHE A 53 -1.790 4.711 -5.448 1.00 0.00 C ATOM 802 C PHE A 53 -1.207 5.243 -4.142 1.00 0.00 C ATOM 803 O PHE A 53 -1.908 5.867 -3.345 1.00 0.00 O ATOM 804 CB PHE A 53 -1.225 5.501 -6.631 1.00 0.00 C ATOM 805 CG PHE A 53 -1.915 5.207 -7.932 1.00 0.00 C ATOM 806 CD1 PHE A 53 -1.628 4.049 -8.637 1.00 0.00 C ATOM 807 CD2 PHE A 53 -2.850 6.087 -8.451 1.00 0.00 C ATOM 808 CE1 PHE A 53 -2.260 3.776 -9.835 1.00 0.00 C ATOM 809 CE2 PHE A 53 -3.486 5.820 -9.649 1.00 0.00 C ATOM 810 CZ PHE A 53 -3.191 4.662 -10.341 1.00 0.00 C ATOM 0 H PHE A 53 -3.620 5.719 -5.627 1.00 0.00 H new ATOM 0 HA PHE A 53 -1.508 3.663 -5.551 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -1.307 6.567 -6.418 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -0.163 5.277 -6.733 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -0.902 3.352 -8.246 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -3.085 6.993 -7.913 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -2.026 2.871 -10.375 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -4.212 6.516 -10.043 1.00 0.00 H new ATOM 0 HZ PHE A 53 -3.687 4.449 -11.276 1.00 0.00 H new ATOM 820 N PHE A 54 0.080 4.990 -3.930 1.00 0.00 N ATOM 821 CA PHE A 54 0.758 5.441 -2.720 1.00 0.00 C ATOM 822 C PHE A 54 2.268 5.255 -2.842 1.00 0.00 C ATOM 823 O PHE A 54 2.756 4.391 -3.570 1.00 0.00 O ATOM 824 CB PHE A 54 0.236 4.676 -1.502 1.00 0.00 C ATOM 825 CG PHE A 54 0.401 3.188 -1.612 1.00 0.00 C ATOM 826 CD1 PHE A 54 1.609 2.586 -1.300 1.00 0.00 C ATOM 827 CD2 PHE A 54 -0.653 2.390 -2.027 1.00 0.00 C ATOM 828 CE1 PHE A 54 1.764 1.217 -1.402 1.00 0.00 C ATOM 829 CE2 PHE A 54 -0.505 1.019 -2.130 1.00 0.00 C ATOM 830 CZ PHE A 54 0.705 0.432 -1.816 1.00 0.00 C ATOM 0 H PHE A 54 0.674 4.475 -4.580 1.00 0.00 H new ATOM 0 HA PHE A 54 0.549 6.503 -2.591 1.00 0.00 H new ATOM 0 HB2 PHE A 54 0.758 5.026 -0.612 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -0.820 4.907 -1.363 1.00 0.00 H new ATOM 0 HD1 PHE A 54 2.440 3.194 -0.973 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -1.601 2.844 -2.273 1.00 0.00 H new ATOM 0 HE1 PHE A 54 2.712 0.761 -1.158 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -1.334 0.408 -2.455 1.00 0.00 H new ATOM 0 HZ PHE A 54 0.823 -0.639 -1.894 1.00 0.00 H new ATOM 840 N PRO A 55 3.026 6.087 -2.112 1.00 0.00 N ATOM 841 CA PRO A 55 4.491 6.035 -2.121 1.00 0.00 C ATOM 842 C PRO A 55 5.031 4.784 -1.436 1.00 0.00 C ATOM 843 O PRO A 55 4.465 4.311 -0.451 1.00 0.00 O ATOM 844 CB PRO A 55 4.895 7.289 -1.340 1.00 0.00 C ATOM 845 CG PRO A 55 3.731 7.576 -0.456 1.00 0.00 C ATOM 846 CD PRO A 55 2.512 7.141 -1.222 1.00 0.00 C ATOM 0 HA PRO A 55 4.891 5.999 -3.134 1.00 0.00 H new ATOM 0 HB2 PRO A 55 5.801 7.118 -0.759 1.00 0.00 H new ATOM 0 HB3 PRO A 55 5.099 8.124 -2.010 1.00 0.00 H new ATOM 0 HG2 PRO A 55 3.814 7.034 0.486 1.00 0.00 H new ATOM 0 HG3 PRO A 55 3.680 8.637 -0.210 1.00 0.00 H new ATOM 0 HD2 PRO A 55 1.734 6.763 -0.558 1.00 0.00 H new ATOM 0 HD3 PRO A 55 2.076 7.966 -1.786 1.00 0.00 H new ATOM 854 N ALA A 56 6.129 4.254 -1.963 1.00 0.00 N ATOM 855 CA ALA A 56 6.747 3.059 -1.401 1.00 0.00 C ATOM 856 C ALA A 56 7.508 3.386 -0.120 1.00 0.00 C ATOM 857 O ALA A 56 7.784 2.503 0.691 1.00 0.00 O ATOM 858 CB ALA A 56 7.676 2.415 -2.419 1.00 0.00 C ATOM 0 H ALA A 56 6.610 4.633 -2.779 1.00 0.00 H new ATOM 0 HA ALA A 56 5.954 2.353 -1.153 1.00 0.00 H new ATOM 0 HB1 ALA A 56 8.130 1.524 -1.985 1.00 0.00 H new ATOM 0 HB2 ALA A 56 7.107 2.137 -3.306 1.00 0.00 H new ATOM 0 HB3 ALA A 56 8.458 3.122 -2.697 1.00 0.00 H new ATOM 864 N ASN A 57 7.844 4.660 0.054 1.00 0.00 N ATOM 865 CA ASN A 57 8.575 5.102 1.236 1.00 0.00 C ATOM 866 C ASN A 57 7.652 5.182 2.448 1.00 0.00 C ATOM 867 O ASN A 57 8.095 5.463 3.562 1.00 0.00 O ATOM 868 CB ASN A 57 9.220 6.466 0.982 1.00 0.00 C ATOM 869 CG ASN A 57 8.304 7.617 1.352 1.00 0.00 C ATOM 870 OD1 ASN A 57 8.224 8.011 2.515 1.00 0.00 O ATOM 871 ND2 ASN A 57 7.608 8.161 0.361 1.00 0.00 N ATOM 0 H ASN A 57 7.622 5.404 -0.608 1.00 0.00 H new ATOM 0 HA ASN A 57 9.356 4.371 1.444 1.00 0.00 H new ATOM 0 HB2 ASN A 57 10.143 6.541 1.557 1.00 0.00 H new ATOM 0 HB3 ASN A 57 9.492 6.546 -0.070 1.00 0.00 H new ATOM 0 HD21 ASN A 57 6.975 8.938 0.549 1.00 0.00 H new ATOM 0 HD22 ASN A 57 7.706 7.802 -0.588 1.00 0.00 H new ATOM 878 N PHE A 58 6.366 4.932 2.223 1.00 0.00 N ATOM 879 CA PHE A 58 5.380 4.976 3.297 1.00 0.00 C ATOM 880 C PHE A 58 5.058 3.570 3.797 1.00 0.00 C ATOM 881 O PHE A 58 4.612 3.389 4.930 1.00 0.00 O ATOM 882 CB PHE A 58 4.101 5.664 2.815 1.00 0.00 C ATOM 883 CG PHE A 58 4.102 7.150 3.032 1.00 0.00 C ATOM 884 CD1 PHE A 58 5.125 7.936 2.530 1.00 0.00 C ATOM 885 CD2 PHE A 58 3.078 7.760 3.739 1.00 0.00 C ATOM 886 CE1 PHE A 58 5.129 9.304 2.729 1.00 0.00 C ATOM 887 CE2 PHE A 58 3.075 9.128 3.941 1.00 0.00 C ATOM 888 CZ PHE A 58 4.102 9.900 3.435 1.00 0.00 C ATOM 0 H PHE A 58 5.983 4.697 1.307 1.00 0.00 H new ATOM 0 HA PHE A 58 5.803 5.548 4.123 1.00 0.00 H new ATOM 0 HB2 PHE A 58 3.966 5.460 1.753 1.00 0.00 H new ATOM 0 HB3 PHE A 58 3.247 5.230 3.334 1.00 0.00 H new ATOM 0 HD1 PHE A 58 5.930 7.475 1.976 1.00 0.00 H new ATOM 0 HD2 PHE A 58 2.273 7.160 4.137 1.00 0.00 H new ATOM 0 HE1 PHE A 58 5.934 9.906 2.333 1.00 0.00 H new ATOM 0 HE2 PHE A 58 2.271 9.592 4.493 1.00 0.00 H new ATOM 0 HZ PHE A 58 4.102 10.969 3.591 1.00 0.00 H new ATOM 898 N VAL A 59 5.286 2.578 2.942 1.00 0.00 N ATOM 899 CA VAL A 59 5.021 1.189 3.296 1.00 0.00 C ATOM 900 C VAL A 59 6.315 0.387 3.382 1.00 0.00 C ATOM 901 O VAL A 59 7.334 0.774 2.812 1.00 0.00 O ATOM 902 CB VAL A 59 4.082 0.519 2.275 1.00 0.00 C ATOM 903 CG1 VAL A 59 2.807 1.332 2.108 1.00 0.00 C ATOM 904 CG2 VAL A 59 4.788 0.339 0.940 1.00 0.00 C ATOM 0 H VAL A 59 5.653 2.711 2.000 1.00 0.00 H new ATOM 0 HA VAL A 59 4.537 1.198 4.273 1.00 0.00 H new ATOM 0 HB VAL A 59 3.809 -0.467 2.651 1.00 0.00 H new ATOM 0 HG11 VAL A 59 2.156 0.843 1.383 1.00 0.00 H new ATOM 0 HG12 VAL A 59 2.293 1.404 3.067 1.00 0.00 H new ATOM 0 HG13 VAL A 59 3.057 2.332 1.755 1.00 0.00 H new ATOM 0 HG21 VAL A 59 4.110 -0.136 0.231 1.00 0.00 H new ATOM 0 HG22 VAL A 59 5.092 1.312 0.555 1.00 0.00 H new ATOM 0 HG23 VAL A 59 5.669 -0.289 1.076 1.00 0.00 H new ATOM 914 N GLN A 60 6.265 -0.732 4.098 1.00 0.00 N ATOM 915 CA GLN A 60 7.434 -1.588 4.258 1.00 0.00 C ATOM 916 C GLN A 60 7.073 -3.052 4.026 1.00 0.00 C ATOM 917 O GLN A 60 6.140 -3.575 4.636 1.00 0.00 O ATOM 918 CB GLN A 60 8.032 -1.413 5.655 1.00 0.00 C ATOM 919 CG GLN A 60 9.283 -2.245 5.890 1.00 0.00 C ATOM 920 CD GLN A 60 10.058 -1.801 7.114 1.00 0.00 C ATOM 921 OE1 GLN A 60 11.005 -1.020 7.014 1.00 0.00 O ATOM 922 NE2 GLN A 60 9.660 -2.297 8.280 1.00 0.00 N ATOM 0 H GLN A 60 5.428 -1.066 4.576 1.00 0.00 H new ATOM 0 HA GLN A 60 8.174 -1.293 3.514 1.00 0.00 H new ATOM 0 HB2 GLN A 60 8.271 -0.361 5.810 1.00 0.00 H new ATOM 0 HB3 GLN A 60 7.282 -1.682 6.399 1.00 0.00 H new ATOM 0 HG2 GLN A 60 9.002 -3.292 6.003 1.00 0.00 H new ATOM 0 HG3 GLN A 60 9.928 -2.180 5.013 1.00 0.00 H new ATOM 0 HE21 GLN A 60 8.870 -2.941 8.317 1.00 0.00 H new ATOM 0 HE22 GLN A 60 10.144 -2.033 9.138 1.00 0.00 H new ATOM 931 N ARG A 61 7.817 -3.707 3.141 1.00 0.00 N ATOM 932 CA ARG A 61 7.574 -5.110 2.828 1.00 0.00 C ATOM 933 C ARG A 61 7.125 -5.874 4.070 1.00 0.00 C ATOM 934 O ARG A 61 7.685 -5.702 5.154 1.00 0.00 O ATOM 935 CB ARG A 61 8.836 -5.751 2.249 1.00 0.00 C ATOM 936 CG ARG A 61 8.704 -7.246 2.008 1.00 0.00 C ATOM 937 CD ARG A 61 8.996 -8.041 3.271 1.00 0.00 C ATOM 938 NE ARG A 61 9.345 -9.428 2.976 1.00 0.00 N ATOM 939 CZ ARG A 61 10.527 -9.803 2.498 1.00 0.00 C ATOM 940 NH1 ARG A 61 11.467 -8.898 2.262 1.00 0.00 N ATOM 941 NH2 ARG A 61 10.769 -11.084 2.254 1.00 0.00 N ATOM 0 H ARG A 61 8.593 -3.289 2.628 1.00 0.00 H new ATOM 0 HA ARG A 61 6.777 -5.158 2.086 1.00 0.00 H new ATOM 0 HB2 ARG A 61 9.083 -5.260 1.308 1.00 0.00 H new ATOM 0 HB3 ARG A 61 9.669 -5.573 2.930 1.00 0.00 H new ATOM 0 HG2 ARG A 61 7.696 -7.472 1.659 1.00 0.00 H new ATOM 0 HG3 ARG A 61 9.391 -7.550 1.218 1.00 0.00 H new ATOM 0 HD2 ARG A 61 9.814 -7.569 3.815 1.00 0.00 H new ATOM 0 HD3 ARG A 61 8.123 -8.018 3.924 1.00 0.00 H new ATOM 0 HE ARG A 61 8.643 -10.148 3.146 1.00 0.00 H new ATOM 0 HH11 ARG A 61 11.284 -7.912 2.447 1.00 0.00 H new ATOM 0 HH12 ARG A 61 12.373 -9.188 1.895 1.00 0.00 H new ATOM 0 HH21 ARG A 61 10.048 -11.782 2.433 1.00 0.00 H new ATOM 0 HH22 ARG A 61 11.677 -11.371 1.887 1.00 0.00 H new ATOM 955 N LEU A 62 6.113 -6.719 3.905 1.00 0.00 N ATOM 956 CA LEU A 62 5.589 -7.510 5.012 1.00 0.00 C ATOM 957 C LEU A 62 6.143 -8.931 4.976 1.00 0.00 C ATOM 958 O LEU A 62 5.929 -9.667 4.013 1.00 0.00 O ATOM 959 CB LEU A 62 4.060 -7.545 4.961 1.00 0.00 C ATOM 960 CG LEU A 62 3.347 -7.704 6.305 1.00 0.00 C ATOM 961 CD1 LEU A 62 1.843 -7.564 6.130 1.00 0.00 C ATOM 962 CD2 LEU A 62 3.691 -9.045 6.935 1.00 0.00 C ATOM 0 H LEU A 62 5.639 -6.874 3.015 1.00 0.00 H new ATOM 0 HA LEU A 62 5.905 -7.040 5.943 1.00 0.00 H new ATOM 0 HB2 LEU A 62 3.711 -6.624 4.494 1.00 0.00 H new ATOM 0 HB3 LEU A 62 3.757 -8.367 4.312 1.00 0.00 H new ATOM 0 HG LEU A 62 3.689 -6.914 6.973 1.00 0.00 H new ATOM 0 HD11 LEU A 62 1.352 -7.680 7.096 1.00 0.00 H new ATOM 0 HD12 LEU A 62 1.614 -6.579 5.722 1.00 0.00 H new ATOM 0 HD13 LEU A 62 1.483 -8.332 5.446 1.00 0.00 H new ATOM 0 HD21 LEU A 62 3.175 -9.141 7.890 1.00 0.00 H new ATOM 0 HD22 LEU A 62 3.377 -9.850 6.271 1.00 0.00 H new ATOM 0 HD23 LEU A 62 4.767 -9.106 7.096 1.00 0.00 H new