USER MOD reduce.3.24.130724 H: found=0, std=0, add=471, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 464 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 19 HIS :FLIP no HE2:sc= 0.237 F(o=-2,f=0.15) USER MOD Set 1.2: A 21 SER OG : rot -116:sc= -0.0907 USER MOD Single : A 3 THR OG1 : rot 30:sc= 0.438 USER MOD Single : A 5 GLN : amide:sc= -0.87! X(o=-0.87!,f=-0.78) USER MOD Single : A 6 HIS : no HE2:sc= -0.205 K(o=-0.2,f=-2) USER MOD Single : A 8 TYR OH : rot 33:sc= -5.62! USER MOD Single : A 11 SER OG : rot 180:sc= -3.7! USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= -0.316 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -2.05 K(o=-2.1,f=-5.5!) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 HIS :FLIP no HE2:sc=-0.00144 F(o=-1.6,f=-0.0014) USER MOD Single : A 22 LYS NZ :NH3+ -154:sc= -0.232 (180deg=-0.594) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc= -3.65! X(o=-3.7!,f=-3.8) USER MOD Single : A 25 SER OG : rot 129:sc= -1.73! USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -3.29! C(o=-3.3!,f=-2.9!) USER MOD Single : A 31 ASN : amide:sc= -0.111 K(o=-0.11,f=-2.1!) USER MOD Single : A 32 ASN : amide:sc= -5.52! C(o=-5.5!,f=-7.5!) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= -3.78! C(o=-3.8!,f=-7.1!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.839 USER MOD Single : A 41 GLN : amide:sc= -3.98! C(o=-4!,f=-7.3!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 ASN : amide:sc= -0.658 X(o=-0.66,f=-0.49) USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 SER OG : rot 180:sc=-0.00251 USER MOD Single : A 62 TYR OH : rot 180:sc= -0.689 USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 ASN : amide:sc= -3.02! C(o=-3!,f=-3.2!) USER MOD ----------------------------------------------------------------- ATOM 24 N THR A 3 10.752 3.422 -5.260 1.00 0.00 N ATOM 25 CA THR A 3 9.730 3.424 -6.293 1.00 0.00 C ATOM 26 C THR A 3 8.345 3.230 -5.675 1.00 0.00 C ATOM 27 O THR A 3 8.038 2.159 -5.153 1.00 0.00 O ATOM 28 CB THR A 3 10.094 2.348 -7.319 1.00 0.00 C ATOM 29 OG1 THR A 3 11.426 2.674 -7.707 1.00 0.00 O ATOM 30 CG2 THR A 3 9.287 2.476 -8.612 1.00 0.00 C ATOM 0 HA THR A 3 9.689 4.384 -6.807 1.00 0.00 H new ATOM 0 HB THR A 3 9.930 1.362 -6.885 1.00 0.00 H new ATOM 0 HG1 THR A 3 11.887 3.109 -6.960 1.00 0.00 H new ATOM 0 HG21 THR A 3 9.584 1.689 -9.306 1.00 0.00 H new ATOM 0 HG22 THR A 3 8.224 2.381 -8.389 1.00 0.00 H new ATOM 0 HG23 THR A 3 9.477 3.449 -9.065 1.00 0.00 H new ATOM 38 N TRP A 4 7.544 4.283 -5.753 1.00 0.00 N ATOM 39 CA TRP A 4 6.199 4.243 -5.206 1.00 0.00 C ATOM 40 C TRP A 4 5.218 4.125 -6.375 1.00 0.00 C ATOM 41 O TRP A 4 5.378 4.794 -7.395 1.00 0.00 O ATOM 42 CB TRP A 4 5.930 5.461 -4.320 1.00 0.00 C ATOM 43 CG TRP A 4 4.689 5.325 -3.436 1.00 0.00 C ATOM 44 CD1 TRP A 4 4.283 4.252 -2.742 1.00 0.00 C ATOM 45 CD2 TRP A 4 3.702 6.345 -3.176 1.00 0.00 C ATOM 46 NE1 TRP A 4 3.112 4.506 -2.058 1.00 0.00 N ATOM 47 CE2 TRP A 4 2.748 5.819 -2.330 1.00 0.00 C ATOM 48 CE3 TRP A 4 3.619 7.670 -3.641 1.00 0.00 C ATOM 49 CZ2 TRP A 4 1.641 6.547 -1.875 1.00 0.00 C ATOM 50 CZ3 TRP A 4 2.507 8.384 -3.177 1.00 0.00 C ATOM 51 CH2 TRP A 4 1.538 7.868 -2.325 1.00 0.00 C ATOM 0 H TRP A 4 7.801 5.169 -6.187 1.00 0.00 H new ATOM 0 HA TRP A 4 6.072 3.378 -4.555 1.00 0.00 H new ATOM 0 HB2 TRP A 4 6.799 5.634 -3.685 1.00 0.00 H new ATOM 0 HB3 TRP A 4 5.818 6.341 -4.954 1.00 0.00 H new ATOM 0 HD1 TRP A 4 4.807 3.308 -2.721 1.00 0.00 H new ATOM 0 HE1 TRP A 4 2.606 3.850 -1.462 1.00 0.00 H new ATOM 0 HE3 TRP A 4 4.354 8.102 -4.303 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 0.907 6.112 -1.213 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 2.395 9.407 -3.504 1.00 0.00 H new ATOM 0 HH2 TRP A 4 0.708 8.484 -2.011 1.00 0.00 H new ATOM 62 N GLN A 5 4.223 3.270 -6.187 1.00 0.00 N ATOM 63 CA GLN A 5 3.216 3.056 -7.212 1.00 0.00 C ATOM 64 C GLN A 5 1.847 2.824 -6.571 1.00 0.00 C ATOM 65 O GLN A 5 1.432 1.681 -6.382 1.00 0.00 O ATOM 66 CB GLN A 5 3.601 1.888 -8.123 1.00 0.00 C ATOM 67 CG GLN A 5 4.038 2.388 -9.501 1.00 0.00 C ATOM 68 CD GLN A 5 3.164 3.557 -9.963 1.00 0.00 C ATOM 69 OE1 GLN A 5 2.027 3.391 -10.373 1.00 0.00 O ATOM 70 NE2 GLN A 5 3.757 4.744 -9.873 1.00 0.00 N ATOM 0 H GLN A 5 4.093 2.717 -5.340 1.00 0.00 H new ATOM 0 HA GLN A 5 3.158 3.952 -7.830 1.00 0.00 H new ATOM 0 HB2 GLN A 5 4.409 1.317 -7.666 1.00 0.00 H new ATOM 0 HB3 GLN A 5 2.754 1.211 -8.230 1.00 0.00 H new ATOM 0 HG2 GLN A 5 5.081 2.702 -9.464 1.00 0.00 H new ATOM 0 HG3 GLN A 5 3.975 1.574 -10.224 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.712 4.812 -9.521 1.00 0.00 H new ATOM 0 HE22 GLN A 5 3.257 5.587 -10.156 1.00 0.00 H new ATOM 79 N HIS A 6 1.182 3.926 -6.255 1.00 0.00 N ATOM 80 CA HIS A 6 -0.132 3.856 -5.639 1.00 0.00 C ATOM 81 C HIS A 6 -1.210 4.045 -6.707 1.00 0.00 C ATOM 82 O HIS A 6 -1.095 4.921 -7.563 1.00 0.00 O ATOM 83 CB HIS A 6 -0.249 4.864 -4.494 1.00 0.00 C ATOM 84 CG HIS A 6 -1.306 5.920 -4.711 1.00 0.00 C ATOM 85 ND1 HIS A 6 -2.524 5.908 -4.053 1.00 0.00 N ATOM 86 CD2 HIS A 6 -1.315 7.020 -5.518 1.00 0.00 C ATOM 87 CE1 HIS A 6 -3.226 6.958 -4.455 1.00 0.00 C ATOM 88 NE2 HIS A 6 -2.475 7.645 -5.363 1.00 0.00 N ATOM 0 H HIS A 6 1.529 4.872 -6.414 1.00 0.00 H new ATOM 0 HA HIS A 6 -0.278 2.871 -5.196 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -0.471 4.327 -3.572 1.00 0.00 H new ATOM 0 HB3 HIS A 6 0.715 5.353 -4.354 1.00 0.00 H new ATOM 0 HD1 HIS A 6 -2.829 5.210 -3.375 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -0.513 7.330 -6.172 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -4.219 7.223 -4.122 1.00 0.00 H new ATOM 96 N GLY A 7 -2.234 3.208 -6.623 1.00 0.00 N ATOM 97 CA GLY A 7 -3.332 3.272 -7.572 1.00 0.00 C ATOM 98 C GLY A 7 -4.664 2.946 -6.893 1.00 0.00 C ATOM 99 O GLY A 7 -4.761 2.815 -5.675 1.00 0.00 O ATOM 0 H GLY A 7 -2.326 2.482 -5.912 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.379 4.268 -8.013 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.154 2.571 -8.387 1.00 0.00 H new ATOM 103 N TYR A 8 -5.703 2.817 -7.721 1.00 0.00 N ATOM 104 CA TYR A 8 -7.033 2.511 -7.234 1.00 0.00 C ATOM 105 C TYR A 8 -7.844 1.840 -8.334 1.00 0.00 C ATOM 106 O TYR A 8 -8.233 2.519 -9.284 1.00 0.00 O ATOM 107 CB TYR A 8 -7.711 3.797 -6.770 1.00 0.00 C ATOM 108 CG TYR A 8 -8.527 3.627 -5.511 1.00 0.00 C ATOM 109 CD1 TYR A 8 -9.338 2.497 -5.349 1.00 0.00 C ATOM 110 CD2 TYR A 8 -8.473 4.599 -4.505 1.00 0.00 C ATOM 111 CE1 TYR A 8 -10.095 2.340 -4.182 1.00 0.00 C ATOM 112 CE2 TYR A 8 -9.230 4.442 -3.338 1.00 0.00 C ATOM 113 CZ TYR A 8 -10.041 3.312 -3.176 1.00 0.00 C ATOM 114 OH TYR A 8 -10.779 3.160 -2.039 1.00 0.00 O ATOM 0 H TYR A 8 -5.640 2.922 -8.734 1.00 0.00 H new ATOM 0 HA TYR A 8 -6.967 1.825 -6.390 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -6.950 4.559 -6.600 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -8.358 4.165 -7.566 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -9.379 1.746 -6.125 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -7.847 5.470 -4.629 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -10.721 1.469 -4.058 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -9.189 5.193 -2.562 1.00 0.00 H new ATOM 0 HH TYR A 8 -10.850 2.207 -1.820 1.00 0.00 H new ATOM 124 N GLY A 9 -8.080 0.544 -8.191 1.00 0.00 N ATOM 125 CA GLY A 9 -8.845 -0.191 -9.184 1.00 0.00 C ATOM 126 C GLY A 9 -10.347 0.018 -8.985 1.00 0.00 C ATOM 127 O GLY A 9 -11.119 -0.940 -9.008 1.00 0.00 O ATOM 0 H GLY A 9 -7.755 -0.016 -7.403 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -8.558 0.135 -10.184 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -8.610 -1.253 -9.116 1.00 0.00 H new ATOM 131 N VAL A 10 -10.717 1.276 -8.794 1.00 0.00 N ATOM 132 CA VAL A 10 -12.113 1.622 -8.590 1.00 0.00 C ATOM 133 C VAL A 10 -12.854 0.417 -8.007 1.00 0.00 C ATOM 134 O VAL A 10 -13.671 -0.202 -8.686 1.00 0.00 O ATOM 135 CB VAL A 10 -12.725 2.122 -9.901 1.00 0.00 C ATOM 136 CG1 VAL A 10 -12.161 1.353 -11.097 1.00 0.00 C ATOM 137 CG2 VAL A 10 -14.252 2.033 -9.863 1.00 0.00 C ATOM 0 H VAL A 10 -10.074 2.068 -8.776 1.00 0.00 H new ATOM 0 HA VAL A 10 -12.203 2.437 -7.872 1.00 0.00 H new ATOM 0 HB VAL A 10 -12.454 3.171 -10.018 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -12.612 1.728 -12.016 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -11.081 1.490 -11.141 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -12.388 0.293 -10.988 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -14.661 2.394 -10.806 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -14.552 0.996 -9.711 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -14.632 2.645 -9.045 1.00 0.00 H new ATOM 147 N SER A 11 -12.541 0.121 -6.754 1.00 0.00 N ATOM 148 CA SER A 11 -13.166 -0.999 -6.071 1.00 0.00 C ATOM 149 C SER A 11 -12.270 -1.483 -4.930 1.00 0.00 C ATOM 150 O SER A 11 -12.761 -1.864 -3.868 1.00 0.00 O ATOM 151 CB SER A 11 -13.454 -2.145 -7.043 1.00 0.00 C ATOM 152 OG SER A 11 -14.833 -2.216 -7.392 1.00 0.00 O ATOM 0 H SER A 11 -11.863 0.637 -6.194 1.00 0.00 H new ATOM 0 HA SER A 11 -14.116 -0.661 -5.658 1.00 0.00 H new ATOM 0 HB2 SER A 11 -12.858 -2.013 -7.946 1.00 0.00 H new ATOM 0 HB3 SER A 11 -13.145 -3.088 -6.593 1.00 0.00 H new ATOM 0 HG SER A 11 -14.975 -2.960 -8.014 1.00 0.00 H new ATOM 158 N SER A 12 -10.970 -1.452 -5.187 1.00 0.00 N ATOM 159 CA SER A 12 -10.001 -1.883 -4.194 1.00 0.00 C ATOM 160 C SER A 12 -8.836 -0.892 -4.135 1.00 0.00 C ATOM 161 O SER A 12 -8.737 0.005 -4.971 1.00 0.00 O ATOM 162 CB SER A 12 -9.485 -3.290 -4.503 1.00 0.00 C ATOM 163 OG SER A 12 -9.813 -3.701 -5.828 1.00 0.00 O ATOM 0 H SER A 12 -10.566 -1.135 -6.068 1.00 0.00 H new ATOM 0 HA SER A 12 -10.496 -1.911 -3.223 1.00 0.00 H new ATOM 0 HB2 SER A 12 -8.403 -3.316 -4.373 1.00 0.00 H new ATOM 0 HB3 SER A 12 -9.909 -3.996 -3.789 1.00 0.00 H new ATOM 0 HG SER A 12 -9.465 -4.603 -5.986 1.00 0.00 H new ATOM 169 N ALA A 13 -7.985 -1.088 -3.140 1.00 0.00 N ATOM 170 CA ALA A 13 -6.831 -0.222 -2.960 1.00 0.00 C ATOM 171 C ALA A 13 -5.563 -1.076 -2.896 1.00 0.00 C ATOM 172 O ALA A 13 -5.490 -2.084 -2.197 1.00 0.00 O ATOM 173 CB ALA A 13 -7.024 0.632 -1.705 1.00 0.00 C ATOM 0 H ALA A 13 -8.071 -1.834 -2.449 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.727 0.459 -3.804 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.159 1.281 -1.570 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.921 1.241 -1.814 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.129 -0.017 -0.836 1.00 0.00 H new ATOM 179 N TYR A 14 -4.552 -0.642 -3.652 1.00 0.00 N ATOM 180 CA TYR A 14 -3.284 -1.341 -3.703 1.00 0.00 C ATOM 181 C TYR A 14 -2.140 -0.340 -3.626 1.00 0.00 C ATOM 182 O TYR A 14 -2.293 0.777 -4.117 1.00 0.00 O ATOM 183 CB TYR A 14 -3.204 -2.154 -4.992 1.00 0.00 C ATOM 184 CG TYR A 14 -2.872 -1.325 -6.209 1.00 0.00 C ATOM 185 CD1 TYR A 14 -1.579 -0.813 -6.375 1.00 0.00 C ATOM 186 CD2 TYR A 14 -3.856 -1.068 -7.171 1.00 0.00 C ATOM 187 CE1 TYR A 14 -1.271 -0.044 -7.504 1.00 0.00 C ATOM 188 CE2 TYR A 14 -3.548 -0.299 -8.300 1.00 0.00 C ATOM 189 CZ TYR A 14 -2.255 0.213 -8.466 1.00 0.00 C ATOM 190 OH TYR A 14 -1.955 0.962 -9.566 1.00 0.00 O ATOM 0 H TYR A 14 -4.596 0.193 -4.236 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.204 -2.020 -2.854 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.449 -2.931 -4.875 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -4.157 -2.657 -5.154 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.820 -1.011 -5.633 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -4.853 -1.463 -7.042 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.274 0.351 -7.633 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -4.307 -0.101 -9.042 1.00 0.00 H new ATOM 0 HH TYR A 14 -2.750 1.043 -10.133 1.00 0.00 H new ATOM 200 N SER A 15 -1.034 -0.748 -3.022 1.00 0.00 N ATOM 201 CA SER A 15 0.117 0.130 -2.894 1.00 0.00 C ATOM 202 C SER A 15 1.408 -0.691 -2.925 1.00 0.00 C ATOM 203 O SER A 15 1.636 -1.528 -2.053 1.00 0.00 O ATOM 204 CB SER A 15 0.042 0.952 -1.606 1.00 0.00 C ATOM 205 OG SER A 15 0.326 2.329 -1.834 1.00 0.00 O ATOM 0 H SER A 15 -0.910 -1.675 -2.616 1.00 0.00 H new ATOM 0 HA SER A 15 0.114 0.822 -3.736 1.00 0.00 H new ATOM 0 HB2 SER A 15 -0.953 0.854 -1.171 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.749 0.552 -0.879 1.00 0.00 H new ATOM 0 HG SER A 15 0.266 2.820 -0.988 1.00 0.00 H new ATOM 211 N ASN A 16 2.217 -0.423 -3.939 1.00 0.00 N ATOM 212 CA ASN A 16 3.479 -1.127 -4.096 1.00 0.00 C ATOM 213 C ASN A 16 4.632 -0.126 -3.997 1.00 0.00 C ATOM 214 O ASN A 16 4.710 0.854 -4.734 1.00 0.00 O ATOM 215 CB ASN A 16 3.562 -1.811 -5.462 1.00 0.00 C ATOM 216 CG ASN A 16 2.247 -2.516 -5.803 1.00 0.00 C ATOM 217 OD1 ASN A 16 1.503 -2.950 -4.939 1.00 0.00 O ATOM 218 ND2 ASN A 16 2.004 -2.604 -7.107 1.00 0.00 N ATOM 0 H ASN A 16 2.024 0.272 -4.660 1.00 0.00 H new ATOM 0 HA ASN A 16 3.545 -1.881 -3.311 1.00 0.00 H new ATOM 0 HB2 ASN A 16 3.792 -1.072 -6.229 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.377 -2.535 -5.462 1.00 0.00 H new ATOM 0 HD21 ASN A 16 1.152 -3.056 -7.438 1.00 0.00 H new ATOM 0 HD22 ASN A 16 2.670 -2.219 -7.777 1.00 0.00 H new ATOM 225 N TYR A 17 5.538 -0.401 -3.056 1.00 0.00 N ATOM 226 CA TYR A 17 6.690 0.451 -2.835 1.00 0.00 C ATOM 227 C TYR A 17 7.952 -0.397 -2.763 1.00 0.00 C ATOM 228 O TYR A 17 7.985 -1.349 -1.985 1.00 0.00 O ATOM 229 CB TYR A 17 6.495 1.242 -1.544 1.00 0.00 C ATOM 230 CG TYR A 17 7.072 2.636 -1.599 1.00 0.00 C ATOM 231 CD1 TYR A 17 8.306 2.859 -2.221 1.00 0.00 C ATOM 232 CD2 TYR A 17 6.372 3.706 -1.028 1.00 0.00 C ATOM 233 CE1 TYR A 17 8.841 4.152 -2.271 1.00 0.00 C ATOM 234 CE2 TYR A 17 6.907 4.999 -1.078 1.00 0.00 C ATOM 235 CZ TYR A 17 8.141 5.222 -1.700 1.00 0.00 C ATOM 236 OH TYR A 17 8.663 6.481 -1.748 1.00 0.00 O ATOM 0 H TYR A 17 5.489 -1.211 -2.438 1.00 0.00 H new ATOM 0 HA TYR A 17 6.794 1.152 -3.663 1.00 0.00 H new ATOM 0 HB2 TYR A 17 5.429 1.307 -1.324 1.00 0.00 H new ATOM 0 HB3 TYR A 17 6.958 0.698 -0.721 1.00 0.00 H new ATOM 0 HD1 TYR A 17 8.845 2.034 -2.662 1.00 0.00 H new ATOM 0 HD2 TYR A 17 5.419 3.534 -0.549 1.00 0.00 H new ATOM 0 HE1 TYR A 17 9.794 4.324 -2.750 1.00 0.00 H new ATOM 0 HE2 TYR A 17 6.368 5.824 -0.637 1.00 0.00 H new ATOM 0 HH TYR A 17 8.051 7.106 -1.307 1.00 0.00 H new ATOM 246 N HIS A 18 8.950 -0.043 -3.559 1.00 0.00 N ATOM 247 CA HIS A 18 10.199 -0.785 -3.569 1.00 0.00 C ATOM 248 C HIS A 18 11.280 0.020 -2.846 1.00 0.00 C ATOM 249 O HIS A 18 11.216 1.248 -2.797 1.00 0.00 O ATOM 250 CB HIS A 18 10.596 -1.163 -4.997 1.00 0.00 C ATOM 251 CG HIS A 18 11.891 -1.934 -5.091 1.00 0.00 C ATOM 252 ND1 HIS A 18 12.142 -3.270 -4.984 1.00 0.00 N flip ATOM 253 CD2 HIS A 18 13.112 -1.324 -5.320 1.00 0.00 C flip ATOM 254 CE1 HIS A 18 13.446 -3.466 -5.140 1.00 0.00 C flip ATOM 255 NE2 HIS A 18 14.049 -2.260 -5.348 1.00 0.00 N flip ATOM 0 H HIS A 18 8.919 0.748 -4.202 1.00 0.00 H new ATOM 0 HA HIS A 18 10.072 -1.724 -3.030 1.00 0.00 H new ATOM 0 HB2 HIS A 18 9.798 -1.759 -5.439 1.00 0.00 H new ATOM 0 HB3 HIS A 18 10.682 -0.254 -5.592 1.00 0.00 H new ATOM 0 HD1 HIS A 18 11.446 -3.996 -4.813 1.00 0.00 H new ATOM 0 HD2 HIS A 18 13.274 -0.264 -5.453 1.00 0.00 H new ATOM 0 HE1 HIS A 18 13.947 -4.422 -5.108 1.00 0.00 H new ATOM 263 N HIS A 19 12.248 -0.703 -2.303 1.00 0.00 N ATOM 264 CA HIS A 19 13.342 -0.071 -1.585 1.00 0.00 C ATOM 265 C HIS A 19 14.509 -1.052 -1.460 1.00 0.00 C ATOM 266 O HIS A 19 14.306 -2.231 -1.176 1.00 0.00 O ATOM 267 CB HIS A 19 12.867 0.461 -0.231 1.00 0.00 C ATOM 268 CG HIS A 19 13.342 1.860 0.081 1.00 0.00 C ATOM 269 ND1 HIS A 19 12.661 3.040 0.142 1.00 0.00 N flip ATOM 270 CD2 HIS A 19 14.662 2.156 0.373 1.00 0.00 C flip ATOM 271 CE1 HIS A 19 13.517 4.004 0.455 1.00 0.00 C flip ATOM 272 NE2 HIS A 19 14.759 3.458 0.598 1.00 0.00 N flip ATOM 0 H HIS A 19 12.298 -1.721 -2.346 1.00 0.00 H new ATOM 0 HA HIS A 19 13.698 0.793 -2.145 1.00 0.00 H new ATOM 0 HB2 HIS A 19 11.777 0.445 -0.208 1.00 0.00 H new ATOM 0 HB3 HIS A 19 13.212 -0.212 0.554 1.00 0.00 H new ATOM 0 HD1 HIS A 19 11.662 3.161 -0.025 1.00 0.00 H new ATOM 0 HD2 HIS A 19 15.475 1.446 0.411 1.00 0.00 H new ATOM 0 HE1 HIS A 19 13.271 5.049 0.577 1.00 0.00 H new ATOM 280 N GLY A 20 15.706 -0.528 -1.679 1.00 0.00 N ATOM 281 CA GLY A 20 16.907 -1.342 -1.596 1.00 0.00 C ATOM 282 C GLY A 20 18.017 -0.607 -0.844 1.00 0.00 C ATOM 283 O GLY A 20 19.182 -0.664 -1.237 1.00 0.00 O ATOM 0 H GLY A 20 15.870 0.451 -1.914 1.00 0.00 H new ATOM 0 HA2 GLY A 20 16.680 -2.281 -1.090 1.00 0.00 H new ATOM 0 HA3 GLY A 20 17.249 -1.595 -2.600 1.00 0.00 H new ATOM 287 N SER A 21 17.619 0.067 0.225 1.00 0.00 N ATOM 288 CA SER A 21 18.566 0.813 1.036 1.00 0.00 C ATOM 289 C SER A 21 18.275 0.588 2.521 1.00 0.00 C ATOM 290 O SER A 21 19.188 0.328 3.303 1.00 0.00 O ATOM 291 CB SER A 21 18.517 2.307 0.706 1.00 0.00 C ATOM 292 OG SER A 21 17.494 2.981 1.433 1.00 0.00 O ATOM 0 H SER A 21 16.653 0.112 0.548 1.00 0.00 H new ATOM 0 HA SER A 21 19.569 0.451 0.810 1.00 0.00 H new ATOM 0 HB2 SER A 21 19.482 2.760 0.933 1.00 0.00 H new ATOM 0 HB3 SER A 21 18.348 2.437 -0.363 1.00 0.00 H new ATOM 0 HG SER A 21 16.825 3.332 0.808 1.00 0.00 H new ATOM 298 N LYS A 22 17.000 0.696 2.864 1.00 0.00 N ATOM 299 CA LYS A 22 16.577 0.508 4.242 1.00 0.00 C ATOM 300 C LYS A 22 15.180 -0.114 4.261 1.00 0.00 C ATOM 301 O LYS A 22 14.421 0.024 3.303 1.00 0.00 O ATOM 302 CB LYS A 22 16.676 1.824 5.017 1.00 0.00 C ATOM 303 CG LYS A 22 15.961 2.953 4.272 1.00 0.00 C ATOM 304 CD LYS A 22 15.409 3.992 5.251 1.00 0.00 C ATOM 305 CE LYS A 22 15.005 5.273 4.520 1.00 0.00 C ATOM 306 NZ LYS A 22 14.593 6.315 5.488 1.00 0.00 N ATOM 0 H LYS A 22 16.246 0.911 2.212 1.00 0.00 H new ATOM 0 HA LYS A 22 17.243 -0.187 4.754 1.00 0.00 H new ATOM 0 HB2 LYS A 22 16.237 1.701 6.007 1.00 0.00 H new ATOM 0 HB3 LYS A 22 17.724 2.086 5.163 1.00 0.00 H new ATOM 0 HG2 LYS A 22 16.653 3.432 3.580 1.00 0.00 H new ATOM 0 HG3 LYS A 22 15.147 2.542 3.675 1.00 0.00 H new ATOM 0 HD2 LYS A 22 14.546 3.581 5.775 1.00 0.00 H new ATOM 0 HD3 LYS A 22 16.161 4.221 6.006 1.00 0.00 H new ATOM 0 HE2 LYS A 22 15.840 5.635 3.920 1.00 0.00 H new ATOM 0 HE3 LYS A 22 14.186 5.063 3.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 13.934 6.975 5.028 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 14.124 5.867 6.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 15.432 6.835 5.816 1.00 0.00 H new ATOM 319 N THR A 23 14.882 -0.787 5.364 1.00 0.00 N ATOM 320 CA THR A 23 13.589 -1.431 5.521 1.00 0.00 C ATOM 321 C THR A 23 12.468 -0.498 5.058 1.00 0.00 C ATOM 322 O THR A 23 12.628 0.722 5.067 1.00 0.00 O ATOM 323 CB THR A 23 13.452 -1.868 6.981 1.00 0.00 C ATOM 324 OG1 THR A 23 14.431 -2.892 7.130 1.00 0.00 O ATOM 325 CG2 THR A 23 12.125 -2.576 7.258 1.00 0.00 C ATOM 0 H THR A 23 15.514 -0.900 6.157 1.00 0.00 H new ATOM 0 HA THR A 23 13.511 -2.318 4.893 1.00 0.00 H new ATOM 0 HB THR A 23 13.540 -0.997 7.631 1.00 0.00 H new ATOM 0 HG1 THR A 23 14.412 -3.231 8.049 1.00 0.00 H new ATOM 0 HG21 THR A 23 12.079 -2.865 8.308 1.00 0.00 H new ATOM 0 HG22 THR A 23 11.299 -1.902 7.031 1.00 0.00 H new ATOM 0 HG23 THR A 23 12.050 -3.466 6.633 1.00 0.00 H new ATOM 333 N HIS A 24 11.359 -1.107 4.664 1.00 0.00 N ATOM 334 CA HIS A 24 10.213 -0.346 4.199 1.00 0.00 C ATOM 335 C HIS A 24 8.933 -1.153 4.428 1.00 0.00 C ATOM 336 O HIS A 24 8.972 -2.381 4.489 1.00 0.00 O ATOM 337 CB HIS A 24 10.395 0.074 2.739 1.00 0.00 C ATOM 338 CG HIS A 24 10.594 -1.083 1.788 1.00 0.00 C ATOM 339 ND1 HIS A 24 11.699 -1.914 1.840 1.00 0.00 N ATOM 340 CD2 HIS A 24 9.818 -1.537 0.763 1.00 0.00 C ATOM 341 CE1 HIS A 24 11.583 -2.824 0.883 1.00 0.00 C ATOM 342 NE2 HIS A 24 10.417 -2.588 0.217 1.00 0.00 N ATOM 0 H HIS A 24 11.230 -2.119 4.657 1.00 0.00 H new ATOM 0 HA HIS A 24 10.128 0.576 4.774 1.00 0.00 H new ATOM 0 HB2 HIS A 24 9.521 0.644 2.424 1.00 0.00 H new ATOM 0 HB3 HIS A 24 11.254 0.742 2.668 1.00 0.00 H new ATOM 0 HD2 HIS A 24 8.876 -1.113 0.449 1.00 0.00 H new ATOM 0 HE1 HIS A 24 12.288 -3.613 0.669 1.00 0.00 H new ATOM 0 HE2 HIS A 24 10.063 -3.130 -0.571 1.00 0.00 H new ATOM 351 N SER A 25 7.829 -0.430 4.549 1.00 0.00 N ATOM 352 CA SER A 25 6.541 -1.064 4.771 1.00 0.00 C ATOM 353 C SER A 25 5.433 -0.245 4.104 1.00 0.00 C ATOM 354 O SER A 25 5.415 0.981 4.209 1.00 0.00 O ATOM 355 CB SER A 25 6.256 -1.225 6.265 1.00 0.00 C ATOM 356 OG SER A 25 7.429 -1.044 7.054 1.00 0.00 O ATOM 0 H SER A 25 7.800 0.588 4.497 1.00 0.00 H new ATOM 0 HA SER A 25 6.568 -2.058 4.325 1.00 0.00 H new ATOM 0 HB2 SER A 25 5.499 -0.502 6.570 1.00 0.00 H new ATOM 0 HB3 SER A 25 5.843 -2.217 6.451 1.00 0.00 H new ATOM 0 HG SER A 25 7.249 -0.393 7.764 1.00 0.00 H new ATOM 362 N ALA A 26 4.538 -0.955 3.434 1.00 0.00 N ATOM 363 CA ALA A 26 3.430 -0.309 2.751 1.00 0.00 C ATOM 364 C ALA A 26 2.119 -0.690 3.441 1.00 0.00 C ATOM 365 O ALA A 26 1.758 -1.865 3.491 1.00 0.00 O ATOM 366 CB ALA A 26 3.445 -0.699 1.272 1.00 0.00 C ATOM 0 H ALA A 26 4.557 -1.971 3.349 1.00 0.00 H new ATOM 0 HA ALA A 26 3.527 0.775 2.803 1.00 0.00 H new ATOM 0 HB1 ALA A 26 2.614 -0.215 0.760 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.385 -0.380 0.821 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.347 -1.781 1.180 1.00 0.00 H new ATOM 372 N THR A 27 1.441 0.325 3.957 1.00 0.00 N ATOM 373 CA THR A 27 0.178 0.112 4.642 1.00 0.00 C ATOM 374 C THR A 27 -0.961 0.803 3.890 1.00 0.00 C ATOM 375 O THR A 27 -0.840 1.965 3.506 1.00 0.00 O ATOM 376 CB THR A 27 0.335 0.596 6.085 1.00 0.00 C ATOM 377 OG1 THR A 27 1.613 0.104 6.479 1.00 0.00 O ATOM 378 CG2 THR A 27 -0.641 -0.091 7.043 1.00 0.00 C ATOM 0 H THR A 27 1.743 1.298 3.914 1.00 0.00 H new ATOM 0 HA THR A 27 -0.085 -0.946 4.665 1.00 0.00 H new ATOM 0 HB THR A 27 0.183 1.675 6.124 1.00 0.00 H new ATOM 0 HG1 THR A 27 1.797 0.374 7.403 1.00 0.00 H new ATOM 0 HG21 THR A 27 -0.487 0.289 8.053 1.00 0.00 H new ATOM 0 HG22 THR A 27 -1.664 0.115 6.730 1.00 0.00 H new ATOM 0 HG23 THR A 27 -0.467 -1.167 7.030 1.00 0.00 H new ATOM 386 N VAL A 28 -2.040 0.058 3.701 1.00 0.00 N ATOM 387 CA VAL A 28 -3.199 0.584 3.001 1.00 0.00 C ATOM 388 C VAL A 28 -4.469 0.194 3.760 1.00 0.00 C ATOM 389 O VAL A 28 -4.683 -0.980 4.057 1.00 0.00 O ATOM 390 CB VAL A 28 -3.198 0.101 1.549 1.00 0.00 C ATOM 391 CG1 VAL A 28 -3.184 -1.428 1.481 1.00 0.00 C ATOM 392 CG2 VAL A 28 -4.391 0.673 0.780 1.00 0.00 C ATOM 0 H VAL A 28 -2.136 -0.906 4.021 1.00 0.00 H new ATOM 0 HA VAL A 28 -3.162 1.673 2.967 1.00 0.00 H new ATOM 0 HB VAL A 28 -2.287 0.467 1.074 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -3.184 -1.746 0.438 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.289 -1.806 1.976 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -4.069 -1.823 1.980 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -4.366 0.314 -0.249 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -5.318 0.351 1.255 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -4.340 1.762 0.786 1.00 0.00 H new ATOM 402 N VAL A 29 -5.278 1.201 4.053 1.00 0.00 N ATOM 403 CA VAL A 29 -6.521 0.978 4.772 1.00 0.00 C ATOM 404 C VAL A 29 -7.702 1.308 3.857 1.00 0.00 C ATOM 405 O VAL A 29 -7.681 2.315 3.149 1.00 0.00 O ATOM 406 CB VAL A 29 -6.527 1.787 6.071 1.00 0.00 C ATOM 407 CG1 VAL A 29 -7.864 1.645 6.799 1.00 0.00 C ATOM 408 CG2 VAL A 29 -5.363 1.379 6.976 1.00 0.00 C ATOM 0 H VAL A 29 -5.097 2.174 3.806 1.00 0.00 H new ATOM 0 HA VAL A 29 -6.614 -0.070 5.057 1.00 0.00 H new ATOM 0 HB VAL A 29 -6.397 2.838 5.812 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -7.841 2.230 7.719 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.668 2.008 6.158 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -8.037 0.596 7.040 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -5.390 1.969 7.892 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -5.448 0.321 7.223 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -4.420 1.556 6.458 1.00 0.00 H new ATOM 418 N ASN A 30 -8.703 0.442 3.900 1.00 0.00 N ATOM 419 CA ASN A 30 -9.890 0.629 3.083 1.00 0.00 C ATOM 420 C ASN A 30 -10.988 1.279 3.927 1.00 0.00 C ATOM 421 O ASN A 30 -11.535 0.650 4.832 1.00 0.00 O ATOM 422 CB ASN A 30 -10.421 -0.710 2.568 1.00 0.00 C ATOM 423 CG ASN A 30 -11.371 -0.505 1.386 1.00 0.00 C ATOM 424 OD1 ASN A 30 -11.411 0.542 0.762 1.00 0.00 O ATOM 425 ND2 ASN A 30 -12.133 -1.561 1.116 1.00 0.00 N ATOM 0 H ASN A 30 -8.717 -0.391 4.488 1.00 0.00 H new ATOM 0 HA ASN A 30 -9.620 1.260 2.236 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -9.587 -1.343 2.264 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -10.941 -1.232 3.371 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -12.801 -1.524 0.346 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -12.049 -2.408 1.679 1.00 0.00 H new ATOM 432 N ASN A 31 -11.278 2.531 3.602 1.00 0.00 N ATOM 433 CA ASN A 31 -12.300 3.273 4.319 1.00 0.00 C ATOM 434 C ASN A 31 -13.629 3.155 3.571 1.00 0.00 C ATOM 435 O ASN A 31 -14.003 4.053 2.817 1.00 0.00 O ATOM 436 CB ASN A 31 -11.940 4.757 4.413 1.00 0.00 C ATOM 437 CG ASN A 31 -12.597 5.405 5.634 1.00 0.00 C ATOM 438 OD1 ASN A 31 -13.209 4.750 6.461 1.00 0.00 O ATOM 439 ND2 ASN A 31 -12.436 6.723 5.699 1.00 0.00 N ATOM 0 H ASN A 31 -10.822 3.050 2.851 1.00 0.00 H new ATOM 0 HA ASN A 31 -12.376 2.857 5.323 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -10.858 4.869 4.476 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -12.262 5.271 3.507 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -12.837 7.248 6.476 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -11.911 7.209 4.972 1.00 0.00 H new ATOM 446 N ASN A 32 -14.307 2.041 3.805 1.00 0.00 N ATOM 447 CA ASN A 32 -15.587 1.795 3.162 1.00 0.00 C ATOM 448 C ASN A 32 -16.302 0.649 3.881 1.00 0.00 C ATOM 449 O ASN A 32 -17.413 0.822 4.380 1.00 0.00 O ATOM 450 CB ASN A 32 -15.399 1.390 1.699 1.00 0.00 C ATOM 451 CG ASN A 32 -16.648 0.691 1.158 1.00 0.00 C ATOM 452 OD1 ASN A 32 -16.585 -0.356 0.536 1.00 0.00 O ATOM 453 ND2 ASN A 32 -17.784 1.328 1.429 1.00 0.00 N ATOM 0 H ASN A 32 -13.994 1.299 4.431 1.00 0.00 H new ATOM 0 HA ASN A 32 -16.171 2.714 3.210 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -15.184 2.274 1.098 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -14.539 0.726 1.609 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -18.673 0.943 1.111 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -17.766 2.202 1.955 1.00 0.00 H new ATOM 460 N THR A 33 -15.635 -0.495 3.912 1.00 0.00 N ATOM 461 CA THR A 33 -16.193 -1.669 4.562 1.00 0.00 C ATOM 462 C THR A 33 -15.428 -1.980 5.850 1.00 0.00 C ATOM 463 O THR A 33 -15.901 -2.747 6.687 1.00 0.00 O ATOM 464 CB THR A 33 -16.179 -2.819 3.554 1.00 0.00 C ATOM 465 OG1 THR A 33 -14.796 -3.122 3.392 1.00 0.00 O ATOM 466 CG2 THR A 33 -16.629 -2.381 2.159 1.00 0.00 C ATOM 0 H THR A 33 -14.713 -0.634 3.498 1.00 0.00 H new ATOM 0 HA THR A 33 -17.225 -1.499 4.868 1.00 0.00 H new ATOM 0 HB THR A 33 -16.827 -3.620 3.910 1.00 0.00 H new ATOM 0 HG1 THR A 33 -14.695 -3.860 2.755 1.00 0.00 H new ATOM 0 HG21 THR A 33 -16.600 -3.235 1.483 1.00 0.00 H new ATOM 0 HG22 THR A 33 -17.646 -1.992 2.210 1.00 0.00 H new ATOM 0 HG23 THR A 33 -15.961 -1.603 1.789 1.00 0.00 H new ATOM 474 N GLY A 34 -14.259 -1.369 5.968 1.00 0.00 N ATOM 475 CA GLY A 34 -13.423 -1.571 7.139 1.00 0.00 C ATOM 476 C GLY A 34 -12.322 -2.596 6.857 1.00 0.00 C ATOM 477 O GLY A 34 -12.241 -3.625 7.527 1.00 0.00 O ATOM 0 H GLY A 34 -13.870 -0.733 5.271 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -12.975 -0.623 7.438 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -14.036 -1.911 7.974 1.00 0.00 H new ATOM 481 N ARG A 35 -11.503 -2.279 5.866 1.00 0.00 N ATOM 482 CA ARG A 35 -10.411 -3.160 5.487 1.00 0.00 C ATOM 483 C ARG A 35 -9.066 -2.515 5.829 1.00 0.00 C ATOM 484 O ARG A 35 -8.987 -1.304 6.028 1.00 0.00 O ATOM 485 CB ARG A 35 -10.452 -3.475 3.990 1.00 0.00 C ATOM 486 CG ARG A 35 -10.325 -4.979 3.743 1.00 0.00 C ATOM 487 CD ARG A 35 -11.704 -5.637 3.645 1.00 0.00 C ATOM 488 NE ARG A 35 -11.963 -6.449 4.855 1.00 0.00 N ATOM 489 CZ ARG A 35 -12.934 -7.383 4.945 1.00 0.00 C ATOM 490 NH1 ARG A 35 -13.747 -7.630 3.896 1.00 0.00 N ATOM 491 NH2 ARG A 35 -13.077 -8.050 6.075 1.00 0.00 N ATOM 0 H ARG A 35 -11.573 -1.424 5.314 1.00 0.00 H new ATOM 0 HA ARG A 35 -10.525 -4.089 6.045 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -11.386 -3.110 3.563 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -9.643 -2.950 3.482 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -9.768 -5.154 2.822 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -9.756 -5.437 4.552 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -12.474 -4.873 3.538 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -11.754 -6.267 2.757 1.00 0.00 H new ATOM 0 HE ARG A 35 -11.372 -6.293 5.671 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -13.630 -7.109 3.027 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -14.478 -8.337 3.973 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -12.459 -7.856 6.863 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -13.805 -8.759 6.160 1.00 0.00 H new ATOM 504 N GLN A 36 -8.042 -3.354 5.887 1.00 0.00 N ATOM 505 CA GLN A 36 -6.705 -2.881 6.202 1.00 0.00 C ATOM 506 C GLN A 36 -5.668 -3.951 5.856 1.00 0.00 C ATOM 507 O GLN A 36 -5.869 -5.131 6.142 1.00 0.00 O ATOM 508 CB GLN A 36 -6.600 -2.471 7.673 1.00 0.00 C ATOM 509 CG GLN A 36 -5.836 -3.522 8.481 1.00 0.00 C ATOM 510 CD GLN A 36 -6.602 -4.846 8.522 1.00 0.00 C ATOM 511 OE1 GLN A 36 -7.750 -4.942 8.121 1.00 0.00 O ATOM 512 NE2 GLN A 36 -5.903 -5.859 9.028 1.00 0.00 N ATOM 0 H GLN A 36 -8.111 -4.358 5.721 1.00 0.00 H new ATOM 0 HA GLN A 36 -6.502 -1.997 5.597 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -6.094 -1.509 7.751 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -7.599 -2.341 8.090 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -4.852 -3.681 8.040 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -5.675 -3.159 9.496 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -4.945 -5.709 9.346 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -6.325 -6.785 9.098 1.00 0.00 H new ATOM 521 N GLY A 37 -4.581 -3.502 5.246 1.00 0.00 N ATOM 522 CA GLY A 37 -3.513 -4.407 4.857 1.00 0.00 C ATOM 523 C GLY A 37 -2.142 -3.792 5.145 1.00 0.00 C ATOM 524 O GLY A 37 -2.050 -2.633 5.549 1.00 0.00 O ATOM 0 H GLY A 37 -4.417 -2.523 5.012 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.614 -5.348 5.397 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -3.596 -4.638 3.795 1.00 0.00 H new ATOM 528 N LYS A 38 -1.111 -4.594 4.926 1.00 0.00 N ATOM 529 CA LYS A 38 0.251 -4.144 5.157 1.00 0.00 C ATOM 530 C LYS A 38 1.226 -5.253 4.756 1.00 0.00 C ATOM 531 O LYS A 38 1.017 -6.418 5.090 1.00 0.00 O ATOM 532 CB LYS A 38 0.420 -3.668 6.601 1.00 0.00 C ATOM 533 CG LYS A 38 0.283 -4.835 7.582 1.00 0.00 C ATOM 534 CD LYS A 38 1.656 -5.360 8.006 1.00 0.00 C ATOM 535 CE LYS A 38 1.523 -6.648 8.820 1.00 0.00 C ATOM 536 NZ LYS A 38 2.297 -6.548 10.078 1.00 0.00 N ATOM 0 H LYS A 38 -1.191 -5.554 4.591 1.00 0.00 H new ATOM 0 HA LYS A 38 0.478 -3.280 4.532 1.00 0.00 H new ATOM 0 HB2 LYS A 38 1.397 -3.200 6.721 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -0.328 -2.908 6.827 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -0.274 -4.512 8.461 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -0.290 -5.638 7.119 1.00 0.00 H new ATOM 0 HD2 LYS A 38 2.267 -5.545 7.123 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.172 -4.603 8.597 1.00 0.00 H new ATOM 0 HE2 LYS A 38 0.473 -6.836 9.046 1.00 0.00 H new ATOM 0 HE3 LYS A 38 1.879 -7.495 8.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 2.196 -7.431 10.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 3.301 -6.391 9.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 1.939 -5.752 10.644 1.00 0.00 H new ATOM 549 N ASP A 39 2.269 -4.851 4.045 1.00 0.00 N ATOM 550 CA ASP A 39 3.277 -5.797 3.595 1.00 0.00 C ATOM 551 C ASP A 39 4.664 -5.281 3.983 1.00 0.00 C ATOM 552 O ASP A 39 5.383 -4.734 3.148 1.00 0.00 O ATOM 553 CB ASP A 39 3.240 -5.957 2.074 1.00 0.00 C ATOM 554 CG ASP A 39 2.062 -6.773 1.538 1.00 0.00 C ATOM 555 OD1 ASP A 39 0.894 -6.472 1.825 1.00 0.00 O ATOM 556 OD2 ASP A 39 2.386 -7.768 0.784 1.00 0.00 O ATOM 0 H ASP A 39 2.438 -3.884 3.769 1.00 0.00 H new ATOM 0 HA ASP A 39 3.071 -6.759 4.064 1.00 0.00 H new ATOM 0 HB2 ASP A 39 3.213 -4.966 1.620 1.00 0.00 H new ATOM 0 HB3 ASP A 39 4.167 -6.430 1.751 1.00 0.00 H new ATOM 562 N THR A 40 4.998 -5.472 5.251 1.00 0.00 N ATOM 563 CA THR A 40 6.286 -5.033 5.759 1.00 0.00 C ATOM 564 C THR A 40 7.395 -5.976 5.290 1.00 0.00 C ATOM 565 O THR A 40 7.237 -7.195 5.331 1.00 0.00 O ATOM 566 CB THR A 40 6.182 -4.927 7.282 1.00 0.00 C ATOM 567 OG1 THR A 40 5.067 -4.066 7.495 1.00 0.00 O ATOM 568 CG2 THR A 40 7.360 -4.171 7.899 1.00 0.00 C ATOM 0 H THR A 40 4.399 -5.925 5.941 1.00 0.00 H new ATOM 0 HA THR A 40 6.551 -4.051 5.367 1.00 0.00 H new ATOM 0 HB THR A 40 6.128 -5.927 7.712 1.00 0.00 H new ATOM 0 HG1 THR A 40 4.927 -3.944 8.457 1.00 0.00 H new ATOM 0 HG21 THR A 40 7.236 -4.125 8.981 1.00 0.00 H new ATOM 0 HG22 THR A 40 8.289 -4.689 7.662 1.00 0.00 H new ATOM 0 HG23 THR A 40 7.395 -3.159 7.494 1.00 0.00 H new ATOM 576 N GLN A 41 8.493 -5.377 4.855 1.00 0.00 N ATOM 577 CA GLN A 41 9.628 -6.148 4.378 1.00 0.00 C ATOM 578 C GLN A 41 10.935 -5.409 4.674 1.00 0.00 C ATOM 579 O GLN A 41 10.917 -4.259 5.108 1.00 0.00 O ATOM 580 CB GLN A 41 9.497 -6.451 2.884 1.00 0.00 C ATOM 581 CG GLN A 41 8.145 -7.097 2.572 1.00 0.00 C ATOM 582 CD GLN A 41 8.033 -8.477 3.225 1.00 0.00 C ATOM 583 OE1 GLN A 41 8.885 -8.902 3.988 1.00 0.00 O ATOM 584 NE2 GLN A 41 6.938 -9.149 2.884 1.00 0.00 N ATOM 0 H GLN A 41 8.621 -4.366 4.823 1.00 0.00 H new ATOM 0 HA GLN A 41 9.643 -7.100 4.909 1.00 0.00 H new ATOM 0 HB2 GLN A 41 9.605 -5.530 2.312 1.00 0.00 H new ATOM 0 HB3 GLN A 41 10.302 -7.116 2.572 1.00 0.00 H new ATOM 0 HG2 GLN A 41 7.340 -6.455 2.930 1.00 0.00 H new ATOM 0 HG3 GLN A 41 8.023 -7.190 1.493 1.00 0.00 H new ATOM 0 HE21 GLN A 41 6.265 -8.734 2.240 1.00 0.00 H new ATOM 0 HE22 GLN A 41 6.771 -10.080 3.267 1.00 0.00 H new ATOM 593 N ARG A 42 12.038 -6.101 4.428 1.00 0.00 N ATOM 594 CA ARG A 42 13.351 -5.525 4.663 1.00 0.00 C ATOM 595 C ARG A 42 13.850 -4.810 3.406 1.00 0.00 C ATOM 596 O ARG A 42 13.098 -4.632 2.448 1.00 0.00 O ATOM 597 CB ARG A 42 14.361 -6.602 5.064 1.00 0.00 C ATOM 598 CG ARG A 42 14.847 -7.380 3.840 1.00 0.00 C ATOM 599 CD ARG A 42 14.821 -8.888 4.103 1.00 0.00 C ATOM 600 NE ARG A 42 16.163 -9.352 4.518 1.00 0.00 N ATOM 601 CZ ARG A 42 16.521 -10.651 4.604 1.00 0.00 C ATOM 602 NH1 ARG A 42 15.638 -11.627 4.304 1.00 0.00 N ATOM 603 NH2 ARG A 42 17.748 -10.953 4.987 1.00 0.00 N ATOM 0 H ARG A 42 12.049 -7.055 4.068 1.00 0.00 H new ATOM 0 HA ARG A 42 13.257 -4.809 5.479 1.00 0.00 H new ATOM 0 HB2 ARG A 42 15.211 -6.140 5.567 1.00 0.00 H new ATOM 0 HB3 ARG A 42 13.903 -7.288 5.777 1.00 0.00 H new ATOM 0 HG2 ARG A 42 14.217 -7.146 2.982 1.00 0.00 H new ATOM 0 HG3 ARG A 42 15.860 -7.069 3.586 1.00 0.00 H new ATOM 0 HD2 ARG A 42 14.091 -9.118 4.880 1.00 0.00 H new ATOM 0 HD3 ARG A 42 14.506 -9.417 3.204 1.00 0.00 H new ATOM 0 HE ARG A 42 16.861 -8.647 4.754 1.00 0.00 H new ATOM 0 HH11 ARG A 42 14.692 -11.386 4.010 1.00 0.00 H new ATOM 0 HH12 ARG A 42 15.917 -12.606 4.372 1.00 0.00 H new ATOM 0 HH21 ARG A 42 18.409 -10.210 5.213 1.00 0.00 H new ATOM 0 HH22 ARG A 42 18.035 -11.929 5.057 1.00 0.00 H new ATOM 616 N ALA A 43 15.115 -4.419 3.449 1.00 0.00 N ATOM 617 CA ALA A 43 15.723 -3.727 2.325 1.00 0.00 C ATOM 618 C ALA A 43 15.893 -4.705 1.161 1.00 0.00 C ATOM 619 O ALA A 43 16.442 -5.792 1.333 1.00 0.00 O ATOM 620 CB ALA A 43 17.052 -3.109 2.765 1.00 0.00 C ATOM 0 H ALA A 43 15.736 -4.568 4.244 1.00 0.00 H new ATOM 0 HA ALA A 43 15.082 -2.915 1.982 1.00 0.00 H new ATOM 0 HB1 ALA A 43 17.509 -2.590 1.922 1.00 0.00 H new ATOM 0 HB2 ALA A 43 16.874 -2.401 3.574 1.00 0.00 H new ATOM 0 HB3 ALA A 43 17.722 -3.896 3.112 1.00 0.00 H new ATOM 626 N GLY A 44 15.410 -4.284 0.001 1.00 0.00 N ATOM 627 CA GLY A 44 15.501 -5.109 -1.192 1.00 0.00 C ATOM 628 C GLY A 44 14.303 -6.055 -1.297 1.00 0.00 C ATOM 629 O GLY A 44 14.427 -7.251 -1.037 1.00 0.00 O ATOM 0 H GLY A 44 14.954 -3.382 -0.138 1.00 0.00 H new ATOM 0 HA2 GLY A 44 15.545 -4.473 -2.076 1.00 0.00 H new ATOM 0 HA3 GLY A 44 16.425 -5.687 -1.169 1.00 0.00 H new ATOM 633 N VAL A 45 13.170 -5.483 -1.678 1.00 0.00 N ATOM 634 CA VAL A 45 11.950 -6.260 -1.820 1.00 0.00 C ATOM 635 C VAL A 45 10.824 -5.348 -2.309 1.00 0.00 C ATOM 636 O VAL A 45 10.937 -4.125 -2.243 1.00 0.00 O ATOM 637 CB VAL A 45 11.621 -6.963 -0.501 1.00 0.00 C ATOM 638 CG1 VAL A 45 10.805 -6.050 0.417 1.00 0.00 C ATOM 639 CG2 VAL A 45 10.890 -8.283 -0.750 1.00 0.00 C ATOM 0 H VAL A 45 13.071 -4.491 -1.893 1.00 0.00 H new ATOM 0 HA VAL A 45 12.080 -7.044 -2.566 1.00 0.00 H new ATOM 0 HB VAL A 45 12.561 -7.191 0.001 1.00 0.00 H new ATOM 0 HG11 VAL A 45 10.584 -6.573 1.347 1.00 0.00 H new ATOM 0 HG12 VAL A 45 11.377 -5.148 0.635 1.00 0.00 H new ATOM 0 HG13 VAL A 45 9.872 -5.778 -0.076 1.00 0.00 H new ATOM 0 HG21 VAL A 45 10.668 -8.762 0.204 1.00 0.00 H new ATOM 0 HG22 VAL A 45 9.960 -8.089 -1.283 1.00 0.00 H new ATOM 0 HG23 VAL A 45 11.520 -8.941 -1.348 1.00 0.00 H new ATOM 649 N TRP A 46 9.762 -5.979 -2.790 1.00 0.00 N ATOM 650 CA TRP A 46 8.616 -5.239 -3.291 1.00 0.00 C ATOM 651 C TRP A 46 7.465 -5.423 -2.300 1.00 0.00 C ATOM 652 O TRP A 46 6.937 -6.524 -2.153 1.00 0.00 O ATOM 653 CB TRP A 46 8.258 -5.680 -4.712 1.00 0.00 C ATOM 654 CG TRP A 46 8.927 -4.849 -5.808 1.00 0.00 C ATOM 655 CD1 TRP A 46 10.043 -5.132 -6.492 1.00 0.00 C ATOM 656 CD2 TRP A 46 8.473 -3.579 -6.323 1.00 0.00 C ATOM 657 NE1 TRP A 46 10.341 -4.142 -7.407 1.00 0.00 N ATOM 658 CE2 TRP A 46 9.356 -3.168 -7.300 1.00 0.00 C ATOM 659 CE3 TRP A 46 7.353 -2.804 -5.974 1.00 0.00 C ATOM 660 CZ2 TRP A 46 9.211 -1.969 -8.009 1.00 0.00 C ATOM 661 CZ3 TRP A 46 7.222 -1.609 -6.692 1.00 0.00 C ATOM 662 CH2 TRP A 46 8.102 -1.181 -7.678 1.00 0.00 C ATOM 0 H TRP A 46 9.671 -6.994 -2.843 1.00 0.00 H new ATOM 0 HA TRP A 46 8.845 -4.176 -3.365 1.00 0.00 H new ATOM 0 HB2 TRP A 46 8.540 -6.725 -4.839 1.00 0.00 H new ATOM 0 HB3 TRP A 46 7.177 -5.625 -4.837 1.00 0.00 H new ATOM 0 HD1 TRP A 46 10.636 -6.023 -6.346 1.00 0.00 H new ATOM 0 HE1 TRP A 46 11.137 -4.128 -8.044 1.00 0.00 H new ATOM 0 HE3 TRP A 46 6.649 -3.106 -5.212 1.00 0.00 H new ATOM 0 HZ2 TRP A 46 9.916 -1.669 -8.770 1.00 0.00 H new ATOM 0 HZ3 TRP A 46 6.378 -0.976 -6.463 1.00 0.00 H new ATOM 0 HH2 TRP A 46 7.931 -0.244 -8.187 1.00 0.00 H new ATOM 673 N ALA A 47 7.110 -4.327 -1.645 1.00 0.00 N ATOM 674 CA ALA A 47 6.031 -4.353 -0.672 1.00 0.00 C ATOM 675 C ALA A 47 4.721 -3.961 -1.358 1.00 0.00 C ATOM 676 O ALA A 47 4.475 -2.782 -1.608 1.00 0.00 O ATOM 677 CB ALA A 47 6.376 -3.429 0.497 1.00 0.00 C ATOM 0 H ALA A 47 7.551 -3.415 -1.769 1.00 0.00 H new ATOM 0 HA ALA A 47 5.903 -5.357 -0.268 1.00 0.00 H new ATOM 0 HB1 ALA A 47 5.567 -3.448 1.227 1.00 0.00 H new ATOM 0 HB2 ALA A 47 7.298 -3.768 0.969 1.00 0.00 H new ATOM 0 HB3 ALA A 47 6.509 -2.411 0.130 1.00 0.00 H new ATOM 683 N LYS A 48 3.914 -4.973 -1.644 1.00 0.00 N ATOM 684 CA LYS A 48 2.636 -4.749 -2.297 1.00 0.00 C ATOM 685 C LYS A 48 1.505 -5.064 -1.316 1.00 0.00 C ATOM 686 O LYS A 48 1.358 -6.204 -0.878 1.00 0.00 O ATOM 687 CB LYS A 48 2.555 -5.541 -3.603 1.00 0.00 C ATOM 688 CG LYS A 48 3.925 -5.626 -4.279 1.00 0.00 C ATOM 689 CD LYS A 48 3.810 -5.375 -5.784 1.00 0.00 C ATOM 690 CE LYS A 48 4.092 -6.653 -6.576 1.00 0.00 C ATOM 691 NZ LYS A 48 2.963 -6.961 -7.483 1.00 0.00 N ATOM 0 H LYS A 48 4.121 -5.950 -1.435 1.00 0.00 H new ATOM 0 HA LYS A 48 2.531 -3.701 -2.580 1.00 0.00 H new ATOM 0 HB2 LYS A 48 2.182 -6.545 -3.401 1.00 0.00 H new ATOM 0 HB3 LYS A 48 1.842 -5.066 -4.277 1.00 0.00 H new ATOM 0 HG2 LYS A 48 4.600 -4.894 -3.835 1.00 0.00 H new ATOM 0 HG3 LYS A 48 4.361 -6.609 -4.103 1.00 0.00 H new ATOM 0 HD2 LYS A 48 2.811 -5.010 -6.020 1.00 0.00 H new ATOM 0 HD3 LYS A 48 4.512 -4.596 -6.081 1.00 0.00 H new ATOM 0 HE2 LYS A 48 5.009 -6.535 -7.154 1.00 0.00 H new ATOM 0 HE3 LYS A 48 4.253 -7.485 -5.890 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 3.171 -7.831 -8.013 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 2.096 -7.094 -6.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 2.828 -6.174 -8.149 1.00 0.00 H new ATOM 704 N ALA A 49 0.735 -4.033 -1.000 1.00 0.00 N ATOM 705 CA ALA A 49 -0.378 -4.186 -0.078 1.00 0.00 C ATOM 706 C ALA A 49 -1.694 -4.048 -0.847 1.00 0.00 C ATOM 707 O ALA A 49 -1.769 -3.310 -1.828 1.00 0.00 O ATOM 708 CB ALA A 49 -0.252 -3.159 1.049 1.00 0.00 C ATOM 0 H ALA A 49 0.860 -3.089 -1.366 1.00 0.00 H new ATOM 0 HA ALA A 49 -0.365 -5.176 0.379 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -1.087 -3.274 1.741 1.00 0.00 H new ATOM 0 HB2 ALA A 49 0.685 -3.317 1.582 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -0.265 -2.154 0.628 1.00 0.00 H new ATOM 714 N THR A 50 -2.698 -4.769 -0.372 1.00 0.00 N ATOM 715 CA THR A 50 -4.007 -4.737 -1.002 1.00 0.00 C ATOM 716 C THR A 50 -5.109 -4.881 0.049 1.00 0.00 C ATOM 717 O THR A 50 -4.916 -5.538 1.071 1.00 0.00 O ATOM 718 CB THR A 50 -4.043 -5.829 -2.074 1.00 0.00 C ATOM 719 OG1 THR A 50 -3.961 -5.113 -3.303 1.00 0.00 O ATOM 720 CG2 THR A 50 -5.398 -6.536 -2.144 1.00 0.00 C ATOM 0 H THR A 50 -2.632 -5.379 0.442 1.00 0.00 H new ATOM 0 HA THR A 50 -4.188 -3.778 -1.488 1.00 0.00 H new ATOM 0 HB THR A 50 -3.261 -6.561 -1.872 1.00 0.00 H new ATOM 0 HG1 THR A 50 -3.976 -5.745 -4.052 1.00 0.00 H new ATOM 0 HG21 THR A 50 -5.370 -7.301 -2.920 1.00 0.00 H new ATOM 0 HG22 THR A 50 -5.615 -7.002 -1.183 1.00 0.00 H new ATOM 0 HG23 THR A 50 -6.176 -5.809 -2.379 1.00 0.00 H new ATOM 728 N VAL A 51 -6.242 -4.257 -0.238 1.00 0.00 N ATOM 729 CA VAL A 51 -7.375 -4.307 0.670 1.00 0.00 C ATOM 730 C VAL A 51 -8.598 -3.692 -0.014 1.00 0.00 C ATOM 731 O VAL A 51 -8.470 -2.746 -0.789 1.00 0.00 O ATOM 732 CB VAL A 51 -7.019 -3.619 1.989 1.00 0.00 C ATOM 733 CG1 VAL A 51 -6.533 -4.636 3.024 1.00 0.00 C ATOM 734 CG2 VAL A 51 -5.979 -2.519 1.771 1.00 0.00 C ATOM 0 H VAL A 51 -6.400 -3.714 -1.087 1.00 0.00 H new ATOM 0 HA VAL A 51 -7.624 -5.340 0.914 1.00 0.00 H new ATOM 0 HB VAL A 51 -7.924 -3.152 2.378 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -6.286 -4.121 3.952 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -7.319 -5.367 3.212 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -5.647 -5.145 2.645 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -5.744 -2.046 2.725 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -5.073 -2.953 1.348 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -6.378 -1.772 1.084 1.00 0.00 H new ATOM 744 N GLY A 52 -9.756 -4.255 0.299 1.00 0.00 N ATOM 745 CA GLY A 52 -11.001 -3.774 -0.276 1.00 0.00 C ATOM 746 C GLY A 52 -11.279 -4.445 -1.623 1.00 0.00 C ATOM 747 O GLY A 52 -10.531 -5.325 -2.048 1.00 0.00 O ATOM 0 H GLY A 52 -9.858 -5.039 0.943 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -11.824 -3.974 0.410 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -10.951 -2.693 -0.408 1.00 0.00 H new ATOM 751 N ARG A 53 -12.355 -4.005 -2.256 1.00 0.00 N ATOM 752 CA ARG A 53 -12.741 -4.552 -3.546 1.00 0.00 C ATOM 753 C ARG A 53 -14.265 -4.628 -3.656 1.00 0.00 C ATOM 754 O ARG A 53 -14.866 -5.647 -3.319 1.00 0.00 O ATOM 755 CB ARG A 53 -12.152 -5.949 -3.750 1.00 0.00 C ATOM 756 CG ARG A 53 -12.907 -6.708 -4.843 1.00 0.00 C ATOM 757 CD ARG A 53 -13.267 -5.782 -6.006 1.00 0.00 C ATOM 758 NE ARG A 53 -13.114 -6.499 -7.291 1.00 0.00 N ATOM 759 CZ ARG A 53 -14.009 -7.388 -7.773 1.00 0.00 C ATOM 760 NH1 ARG A 53 -15.130 -7.676 -7.078 1.00 0.00 N ATOM 761 NH2 ARG A 53 -13.771 -7.971 -8.933 1.00 0.00 N ATOM 0 H ARG A 53 -12.973 -3.275 -1.900 1.00 0.00 H new ATOM 0 HA ARG A 53 -12.350 -3.889 -4.318 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -11.099 -5.868 -4.020 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -12.199 -6.508 -2.815 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -12.295 -7.533 -5.207 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -13.815 -7.144 -4.427 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -14.293 -5.430 -5.897 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -12.624 -4.902 -5.993 1.00 0.00 H new ATOM 0 HE ARG A 53 -12.280 -6.310 -7.848 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -15.306 -7.221 -6.182 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -15.801 -8.349 -7.449 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -12.921 -7.748 -9.451 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -14.437 -8.645 -9.311 1.00 0.00 H new ATOM 774 N ASN A 54 -14.847 -3.536 -4.130 1.00 0.00 N ATOM 775 CA ASN A 54 -16.290 -3.466 -4.288 1.00 0.00 C ATOM 776 C ASN A 54 -16.625 -2.545 -5.464 1.00 0.00 C ATOM 777 O ASN A 54 -16.995 -3.015 -6.539 1.00 0.00 O ATOM 778 CB ASN A 54 -16.955 -2.893 -3.035 1.00 0.00 C ATOM 779 CG ASN A 54 -17.515 -4.010 -2.152 1.00 0.00 C ATOM 780 OD1 ASN A 54 -17.313 -4.046 -0.949 1.00 0.00 O ATOM 781 ND2 ASN A 54 -18.226 -4.918 -2.814 1.00 0.00 N ATOM 0 H ASN A 54 -14.346 -2.693 -4.410 1.00 0.00 H new ATOM 0 HA ASN A 54 -16.660 -4.477 -4.462 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -16.230 -2.307 -2.470 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -17.758 -2.215 -3.323 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -18.641 -5.704 -2.314 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -18.357 -4.828 -3.822 1.00 0.00 H new ATOM 788 N LEU A 55 -16.485 -1.251 -5.219 1.00 0.00 N ATOM 789 CA LEU A 55 -16.769 -0.260 -6.244 1.00 0.00 C ATOM 790 C LEU A 55 -16.901 1.118 -5.592 1.00 0.00 C ATOM 791 O LEU A 55 -17.588 1.268 -4.583 1.00 0.00 O ATOM 792 CB LEU A 55 -17.993 -0.673 -7.063 1.00 0.00 C ATOM 793 CG LEU A 55 -17.716 -1.144 -8.492 1.00 0.00 C ATOM 794 CD1 LEU A 55 -19.007 -1.194 -9.313 1.00 0.00 C ATOM 795 CD2 LEU A 55 -16.647 -0.275 -9.158 1.00 0.00 C ATOM 0 H LEU A 55 -16.179 -0.865 -4.326 1.00 0.00 H new ATOM 0 HA LEU A 55 -15.945 -0.199 -6.955 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -18.508 -1.473 -6.531 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -18.678 0.173 -7.107 1.00 0.00 H new ATOM 0 HG LEU A 55 -17.323 -2.160 -8.447 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -18.782 -1.532 -10.325 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -19.708 -1.886 -8.847 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -19.451 -0.200 -9.353 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -16.469 -0.631 -10.173 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -16.988 0.760 -9.191 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -15.721 -0.334 -8.585 1.00 0.00 H new ATOM 807 N THR A 56 -16.231 2.089 -6.196 1.00 0.00 N ATOM 808 CA THR A 56 -16.264 3.449 -5.687 1.00 0.00 C ATOM 809 C THR A 56 -16.130 3.452 -4.162 1.00 0.00 C ATOM 810 O THR A 56 -17.123 3.318 -3.448 1.00 0.00 O ATOM 811 CB THR A 56 -17.552 4.109 -6.185 1.00 0.00 C ATOM 812 OG1 THR A 56 -17.768 3.524 -7.466 1.00 0.00 O ATOM 813 CG2 THR A 56 -17.370 5.599 -6.480 1.00 0.00 C ATOM 0 H THR A 56 -15.662 1.960 -7.033 1.00 0.00 H new ATOM 0 HA THR A 56 -15.419 4.030 -6.057 1.00 0.00 H new ATOM 0 HB THR A 56 -18.338 3.981 -5.440 1.00 0.00 H new ATOM 0 HG1 THR A 56 -18.585 3.894 -7.861 1.00 0.00 H new ATOM 0 HG21 THR A 56 -18.313 6.018 -6.830 1.00 0.00 H new ATOM 0 HG22 THR A 56 -17.059 6.114 -5.571 1.00 0.00 H new ATOM 0 HG23 THR A 56 -16.608 5.727 -7.249 1.00 0.00 H new ATOM 821 N GLU A 57 -14.895 3.605 -3.709 1.00 0.00 N ATOM 822 CA GLU A 57 -14.618 3.627 -2.283 1.00 0.00 C ATOM 823 C GLU A 57 -13.321 4.389 -2.005 1.00 0.00 C ATOM 824 O GLU A 57 -12.499 4.569 -2.902 1.00 0.00 O ATOM 825 CB GLU A 57 -14.552 2.208 -1.716 1.00 0.00 C ATOM 826 CG GLU A 57 -13.564 1.347 -2.505 1.00 0.00 C ATOM 827 CD GLU A 57 -14.252 0.673 -3.695 1.00 0.00 C ATOM 828 OE1 GLU A 57 -14.720 -0.468 -3.574 1.00 0.00 O ATOM 829 OE2 GLU A 57 -14.290 1.379 -4.774 1.00 0.00 O ATOM 0 H GLU A 57 -14.074 3.715 -4.305 1.00 0.00 H new ATOM 0 HA GLU A 57 -15.435 4.146 -1.782 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -14.252 2.245 -0.669 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -15.542 1.753 -1.748 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -12.740 1.966 -2.860 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -13.135 0.588 -1.851 1.00 0.00 H new ATOM 837 N LYS A 58 -13.179 4.817 -0.759 1.00 0.00 N ATOM 838 CA LYS A 58 -11.996 5.557 -0.352 1.00 0.00 C ATOM 839 C LYS A 58 -10.939 4.577 0.161 1.00 0.00 C ATOM 840 O LYS A 58 -11.214 3.389 0.321 1.00 0.00 O ATOM 841 CB LYS A 58 -12.366 6.646 0.657 1.00 0.00 C ATOM 842 CG LYS A 58 -13.210 7.739 -0.002 1.00 0.00 C ATOM 843 CD LYS A 58 -12.342 8.658 -0.864 1.00 0.00 C ATOM 844 CE LYS A 58 -13.202 9.481 -1.825 1.00 0.00 C ATOM 845 NZ LYS A 58 -13.074 8.964 -3.206 1.00 0.00 N ATOM 0 H LYS A 58 -13.863 4.666 -0.018 1.00 0.00 H new ATOM 0 HA LYS A 58 -11.561 6.079 -1.204 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -12.919 6.205 1.487 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -11.459 7.084 1.074 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -13.985 7.283 -0.617 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -13.716 8.325 0.765 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -11.765 9.326 -0.224 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -11.626 8.062 -1.430 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -14.245 9.444 -1.512 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -12.896 10.527 -1.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -13.664 9.533 -3.846 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -12.080 9.022 -3.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -13.388 7.973 -3.236 1.00 0.00 H new ATOM 858 N ALA A 59 -9.751 5.111 0.404 1.00 0.00 N ATOM 859 CA ALA A 59 -8.652 4.299 0.895 1.00 0.00 C ATOM 860 C ALA A 59 -7.538 5.213 1.410 1.00 0.00 C ATOM 861 O ALA A 59 -7.400 6.347 0.954 1.00 0.00 O ATOM 862 CB ALA A 59 -8.171 3.365 -0.217 1.00 0.00 C ATOM 0 H ALA A 59 -9.526 6.097 0.270 1.00 0.00 H new ATOM 0 HA ALA A 59 -8.978 3.675 1.727 1.00 0.00 H new ATOM 0 HB1 ALA A 59 -7.346 2.755 0.151 1.00 0.00 H new ATOM 0 HB2 ALA A 59 -8.991 2.717 -0.528 1.00 0.00 H new ATOM 0 HB3 ALA A 59 -7.833 3.956 -1.068 1.00 0.00 H new ATOM 868 N SER A 60 -6.773 4.686 2.355 1.00 0.00 N ATOM 869 CA SER A 60 -5.676 5.440 2.937 1.00 0.00 C ATOM 870 C SER A 60 -4.354 4.705 2.707 1.00 0.00 C ATOM 871 O SER A 60 -4.179 3.578 3.168 1.00 0.00 O ATOM 872 CB SER A 60 -5.901 5.673 4.433 1.00 0.00 C ATOM 873 OG SER A 60 -7.128 5.104 4.883 1.00 0.00 O ATOM 0 H SER A 60 -6.891 3.746 2.732 1.00 0.00 H new ATOM 0 HA SER A 60 -5.632 6.413 2.447 1.00 0.00 H new ATOM 0 HB2 SER A 60 -5.073 5.241 4.996 1.00 0.00 H new ATOM 0 HB3 SER A 60 -5.901 6.744 4.637 1.00 0.00 H new ATOM 0 HG SER A 60 -7.234 5.272 5.843 1.00 0.00 H new ATOM 879 N PHE A 61 -3.459 5.372 1.995 1.00 0.00 N ATOM 880 CA PHE A 61 -2.158 4.796 1.698 1.00 0.00 C ATOM 881 C PHE A 61 -1.070 5.419 2.574 1.00 0.00 C ATOM 882 O PHE A 61 -0.921 6.636 2.665 1.00 0.00 O ATOM 883 CB PHE A 61 -1.856 5.107 0.231 1.00 0.00 C ATOM 884 CG PHE A 61 -2.998 4.761 -0.727 1.00 0.00 C ATOM 885 CD1 PHE A 61 -3.139 3.489 -1.187 1.00 0.00 C ATOM 886 CD2 PHE A 61 -3.873 5.726 -1.117 1.00 0.00 C ATOM 887 CE1 PHE A 61 -4.199 3.169 -2.076 1.00 0.00 C ATOM 888 CE2 PHE A 61 -4.934 5.406 -2.006 1.00 0.00 C ATOM 889 CZ PHE A 61 -5.074 4.134 -2.466 1.00 0.00 C ATOM 0 H PHE A 61 -3.608 6.306 1.615 1.00 0.00 H new ATOM 0 HA PHE A 61 -2.173 3.723 1.892 1.00 0.00 H new ATOM 0 HB2 PHE A 61 -1.624 6.168 0.136 1.00 0.00 H new ATOM 0 HB3 PHE A 61 -0.964 4.558 -0.070 1.00 0.00 H new ATOM 0 HD1 PHE A 61 -2.445 2.722 -0.876 1.00 0.00 H new ATOM 0 HD2 PHE A 61 -3.761 6.736 -0.751 1.00 0.00 H new ATOM 0 HE1 PHE A 61 -4.310 2.159 -2.442 1.00 0.00 H new ATOM 0 HE2 PHE A 61 -5.629 6.172 -2.316 1.00 0.00 H new ATOM 0 HZ PHE A 61 -5.881 3.890 -3.141 1.00 0.00 H new ATOM 899 N TYR A 62 -0.300 4.544 3.225 1.00 0.00 N ATOM 900 CA TYR A 62 0.775 4.974 4.097 1.00 0.00 C ATOM 901 C TYR A 62 2.053 4.225 3.749 1.00 0.00 C ATOM 902 O TYR A 62 2.008 3.185 3.095 1.00 0.00 O ATOM 903 CB TYR A 62 0.380 4.725 5.550 1.00 0.00 C ATOM 904 CG TYR A 62 -0.994 5.244 5.899 1.00 0.00 C ATOM 905 CD1 TYR A 62 -1.296 6.600 5.720 1.00 0.00 C ATOM 906 CD2 TYR A 62 -1.966 4.371 6.401 1.00 0.00 C ATOM 907 CE1 TYR A 62 -2.570 7.081 6.044 1.00 0.00 C ATOM 908 CE2 TYR A 62 -3.239 4.852 6.725 1.00 0.00 C ATOM 909 CZ TYR A 62 -3.542 6.208 6.547 1.00 0.00 C ATOM 910 OH TYR A 62 -4.783 6.677 6.863 1.00 0.00 O ATOM 0 H TYR A 62 -0.408 3.532 3.159 1.00 0.00 H new ATOM 0 HA TYR A 62 0.955 6.040 3.961 1.00 0.00 H new ATOM 0 HB2 TYR A 62 0.416 3.654 5.749 1.00 0.00 H new ATOM 0 HB3 TYR A 62 1.114 5.196 6.203 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -0.546 7.274 5.332 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -1.733 3.325 6.538 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -2.803 8.126 5.906 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -3.988 4.178 7.112 1.00 0.00 H new ATOM 0 HH TYR A 62 -5.336 5.940 7.197 1.00 0.00 H new ATOM 920 N TYR A 63 3.196 4.756 4.188 1.00 0.00 N ATOM 921 CA TYR A 63 4.478 4.137 3.920 1.00 0.00 C ATOM 922 C TYR A 63 5.522 4.667 4.893 1.00 0.00 C ATOM 923 O TYR A 63 5.216 5.588 5.648 1.00 0.00 O ATOM 924 CB TYR A 63 4.888 4.423 2.478 1.00 0.00 C ATOM 925 CG TYR A 63 4.486 5.798 1.999 1.00 0.00 C ATOM 926 CD1 TYR A 63 4.369 6.851 2.913 1.00 0.00 C ATOM 927 CD2 TYR A 63 4.230 6.018 0.640 1.00 0.00 C ATOM 928 CE1 TYR A 63 3.995 8.125 2.469 1.00 0.00 C ATOM 929 CE2 TYR A 63 3.856 7.292 0.196 1.00 0.00 C ATOM 930 CZ TYR A 63 3.739 8.346 1.110 1.00 0.00 C ATOM 931 OH TYR A 63 3.375 9.587 0.677 1.00 0.00 O ATOM 0 H TYR A 63 3.251 5.617 4.732 1.00 0.00 H new ATOM 0 HA TYR A 63 4.400 3.058 4.055 1.00 0.00 H new ATOM 0 HB2 TYR A 63 5.969 4.317 2.388 1.00 0.00 H new ATOM 0 HB3 TYR A 63 4.439 3.674 1.826 1.00 0.00 H new ATOM 0 HD1 TYR A 63 4.567 6.681 3.961 1.00 0.00 H new ATOM 0 HD2 TYR A 63 4.321 5.205 -0.065 1.00 0.00 H new ATOM 0 HE1 TYR A 63 3.904 8.937 3.175 1.00 0.00 H new ATOM 0 HE2 TYR A 63 3.658 7.462 -0.852 1.00 0.00 H new ATOM 0 HH TYR A 63 3.236 9.567 -0.293 1.00 0.00 H new ATOM 941 N ASN A 64 6.713 4.088 4.859 1.00 0.00 N ATOM 942 CA ASN A 64 7.780 4.518 5.746 1.00 0.00 C ATOM 943 C ASN A 64 9.028 3.675 5.482 1.00 0.00 C ATOM 944 O ASN A 64 9.013 2.784 4.634 1.00 0.00 O ATOM 945 CB ASN A 64 7.385 4.333 7.213 1.00 0.00 C ATOM 946 CG ASN A 64 6.702 5.588 7.760 1.00 0.00 C ATOM 947 OD1 ASN A 64 5.594 5.551 8.268 1.00 0.00 O ATOM 948 ND2 ASN A 64 7.424 6.697 7.629 1.00 0.00 N ATOM 0 H ASN A 64 6.963 3.324 4.231 1.00 0.00 H new ATOM 0 HA ASN A 64 7.972 5.574 5.555 1.00 0.00 H new ATOM 0 HB2 ASN A 64 6.714 3.479 7.308 1.00 0.00 H new ATOM 0 HB3 ASN A 64 8.271 4.109 7.806 1.00 0.00 H new ATOM 0 HD21 ASN A 64 7.056 7.587 7.964 1.00 0.00 H new ATOM 0 HD22 ASN A 64 8.346 6.657 7.194 1.00 0.00 H new ATOM 955 N PHE A 65 10.081 3.985 6.225 1.00 0.00 N ATOM 956 CA PHE A 65 11.336 3.266 6.082 1.00 0.00 C ATOM 957 C PHE A 65 12.207 3.430 7.329 1.00 0.00 C ATOM 958 O PHE A 65 12.083 4.418 8.052 1.00 0.00 O ATOM 959 CB PHE A 65 12.064 3.874 4.882 1.00 0.00 C ATOM 960 CG PHE A 65 11.162 4.691 3.955 1.00 0.00 C ATOM 961 CD1 PHE A 65 10.514 4.082 2.926 1.00 0.00 C ATOM 962 CD2 PHE A 65 11.009 6.027 4.159 1.00 0.00 C ATOM 963 CE1 PHE A 65 9.677 4.841 2.065 1.00 0.00 C ATOM 964 CE2 PHE A 65 10.172 6.786 3.299 1.00 0.00 C ATOM 965 CZ PHE A 65 9.523 6.176 2.270 1.00 0.00 C ATOM 0 H PHE A 65 10.091 4.724 6.928 1.00 0.00 H new ATOM 0 HA PHE A 65 11.142 2.202 5.945 1.00 0.00 H new ATOM 0 HB2 PHE A 65 12.869 4.513 5.244 1.00 0.00 H new ATOM 0 HB3 PHE A 65 12.528 3.072 4.307 1.00 0.00 H new ATOM 0 HD1 PHE A 65 10.636 3.021 2.763 1.00 0.00 H new ATOM 0 HD2 PHE A 65 11.524 6.511 4.976 1.00 0.00 H new ATOM 0 HE1 PHE A 65 9.163 4.357 1.247 1.00 0.00 H new ATOM 0 HE2 PHE A 65 10.050 7.847 3.461 1.00 0.00 H new ATOM 0 HZ PHE A 65 8.886 6.753 1.616 1.00 0.00 H new ATOM 975 N TRP A 66 13.070 2.448 7.542 1.00 0.00 N ATOM 976 CA TRP A 66 13.961 2.471 8.690 1.00 0.00 C ATOM 977 C TRP A 66 15.037 1.405 8.473 1.00 0.00 C ATOM 978 O TRP A 66 16.163 1.550 8.947 1.00 0.00 O ATOM 979 CB TRP A 66 13.183 2.278 9.993 1.00 0.00 C ATOM 980 CG TRP A 66 12.515 0.908 10.122 1.00 0.00 C ATOM 981 CD1 TRP A 66 13.066 -0.243 10.530 1.00 0.00 C ATOM 982 CD2 TRP A 66 11.138 0.591 9.824 1.00 0.00 C ATOM 983 NE1 TRP A 66 12.149 -1.275 10.517 1.00 0.00 N ATOM 984 CE2 TRP A 66 10.940 -0.752 10.074 1.00 0.00 C ATOM 985 CE3 TRP A 66 10.096 1.412 9.359 1.00 0.00 C ATOM 986 CZ2 TRP A 66 9.709 -1.392 9.888 1.00 0.00 C ATOM 987 CZ3 TRP A 66 8.872 0.756 9.178 1.00 0.00 C ATOM 988 CH2 TRP A 66 8.656 -0.594 9.425 1.00 0.00 C ATOM 0 H TRP A 66 13.171 1.631 6.939 1.00 0.00 H new ATOM 0 HA TRP A 66 14.446 3.443 8.783 1.00 0.00 H new ATOM 0 HB2 TRP A 66 13.862 2.420 10.834 1.00 0.00 H new ATOM 0 HB3 TRP A 66 12.419 3.052 10.066 1.00 0.00 H new ATOM 0 HD1 TRP A 66 14.098 -0.350 10.831 1.00 0.00 H new ATOM 0 HE1 TRP A 66 12.326 -2.243 10.784 1.00 0.00 H new ATOM 0 HE3 TRP A 66 10.229 2.465 9.157 1.00 0.00 H new ATOM 0 HZ2 TRP A 66 9.579 -2.445 10.091 1.00 0.00 H new ATOM 0 HZ3 TRP A 66 8.037 1.341 8.821 1.00 0.00 H new ATOM 0 HH2 TRP A 66 7.680 -1.026 9.261 1.00 0.00 H new