USER MOD reduce.3.24.130724 H: found=0, std=0, add=620, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 617 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 70 SER OG : rot -34:sc= 1.18 USER MOD Set 1.2: A 71 GLN : amide:sc= 1.19 K(o=2.4,f=-1.8) USER MOD Set 2.1: A 4 GLN : amide:sc= 1.96 K(o=3.2,f=-5.2!) USER MOD Set 2.2: A 66 LYS NZ :NH3+ -163:sc= 1.2 (180deg=0) USER MOD Set 3.1: A 37 GLN : amide:sc= 0.261 X(o=0.97,f=1.2) USER MOD Set 3.2: A 43 THR OG1 : rot 140:sc= 0.705 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 140:sc= 0.139 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.277 X(o=-0.28,f=-0.2) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 MET CE :methyl -161:sc= -0.0553 (180deg=-0.49) USER MOD Single : A 15 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0103) USER MOD Single : A 16 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0816) USER MOD Single : A 18 LYS NZ :NH3+ 179:sc= 2.33 (180deg=2.33) USER MOD Single : A 21 GLN : amide:sc= 1.08 K(o=1.1,f=-1.4) USER MOD Single : A 26 LYS NZ :NH3+ 178:sc= 1.22 (180deg=1.18) USER MOD Single : A 27 MET CE :methyl -175:sc= 0 (180deg=-0.0485) USER MOD Single : A 31 SER OG : rot 180:sc= 0.79 USER MOD Single : A 32 ASN : amide:sc= -0.156 X(o=-0.16,f=-0.32) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 26:sc= 0.794 USER MOD Single : A 46 ASN :FLIP amide:sc= -0.511 F(o=-1.1,f=-0.51) USER MOD Single : A 49 ASN : amide:sc= 1.12 K(o=1.1,f=-0.15!) USER MOD Single : A 54 SER OG : rot -81:sc= 0.974 USER MOD Single : A 55 LYS NZ :NH3+ -162:sc= 2.34 (180deg=1.97) USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=0.0002) USER MOD Single : A 59 CYS SG : rot -27:sc= 0.576 USER MOD Single : A 60 SER OG : rot 93:sc= 1.37 USER MOD Single : A 63 TYR OH : rot 180:sc= 0.862 USER MOD Single : A 72 THR OG1 : rot 59:sc= 0.329 USER MOD Single : A 73 ASN : amide:sc= 0.645 K(o=0.64,f=-0.0038) USER MOD Single : A 76 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 12.346 1.332 13.402 1.00 10.24 N ATOM 2 CA MET A 1 12.085 2.126 12.191 1.00 9.19 C ATOM 3 C MET A 1 12.954 3.374 12.290 1.00 8.64 C ATOM 4 O MET A 1 13.072 3.901 13.393 1.00 9.47 O ATOM 5 CB MET A 1 10.585 2.456 12.111 1.00 10.09 C ATOM 6 CG MET A 1 10.180 3.252 10.864 1.00 10.21 C ATOM 7 SD MET A 1 10.421 5.044 10.937 1.00 10.86 S ATOM 8 CE MET A 1 9.748 5.513 9.329 1.00 11.22 C ATOM 0 H1 MET A 1 11.454 0.925 13.749 1.00 10.24 H new ATOM 0 H2 MET A 1 13.012 0.565 13.178 1.00 10.24 H new ATOM 0 H3 MET A 1 12.757 1.943 14.136 1.00 10.24 H new ATOM 0 HA MET A 1 12.334 1.586 11.277 1.00 9.19 H new ATOM 0 HB2 MET A 1 10.018 1.525 12.134 1.00 10.09 H new ATOM 0 HB3 MET A 1 10.302 3.023 12.998 1.00 10.09 H new ATOM 0 HG2 MET A 1 10.744 2.866 10.015 1.00 10.21 H new ATOM 0 HG3 MET A 1 9.127 3.057 10.662 1.00 10.21 H new ATOM 0 HE1 MET A 1 9.818 6.594 9.206 1.00 11.22 H new ATOM 0 HE2 MET A 1 10.316 5.021 8.539 1.00 11.22 H new ATOM 0 HE3 MET A 1 8.703 5.208 9.269 1.00 11.22 H new ATOM 17 N ASN A 2 13.597 3.797 11.199 1.00 7.82 N ATOM 18 CA ASN A 2 14.440 4.989 11.174 1.00 8.01 C ATOM 19 C ASN A 2 14.583 5.440 9.722 1.00 7.01 C ATOM 20 O ASN A 2 15.687 5.559 9.201 1.00 7.01 O ATOM 21 CB ASN A 2 15.799 4.692 11.831 1.00 9.04 C ATOM 22 CG ASN A 2 16.711 5.918 11.883 1.00 10.17 C ATOM 23 OD1 ASN A 2 17.859 5.867 11.457 1.00 10.56 O ATOM 24 ND2 ASN A 2 16.227 7.025 12.443 1.00 11.13 N ATOM 0 H ASN A 2 13.545 3.316 10.301 1.00 7.82 H new ATOM 0 HA ASN A 2 13.987 5.798 11.748 1.00 8.01 H new ATOM 0 HB2 ASN A 2 15.635 4.323 12.844 1.00 9.04 H new ATOM 0 HB3 ASN A 2 16.299 3.896 11.279 1.00 9.04 H new ATOM 0 HD21 ASN A 2 16.815 7.854 12.525 1.00 11.13 H new ATOM 0 HD22 ASN A 2 15.268 7.044 12.790 1.00 11.13 H new ATOM 31 N THR A 3 13.432 5.623 9.068 1.00 6.80 N ATOM 32 CA THR A 3 13.318 5.827 7.630 1.00 6.25 C ATOM 33 C THR A 3 13.712 4.549 6.871 1.00 4.65 C ATOM 34 O THR A 3 14.355 3.653 7.418 1.00 5.16 O ATOM 35 CB THR A 3 14.093 7.086 7.191 1.00 7.86 C ATOM 36 OG1 THR A 3 13.810 8.139 8.095 1.00 9.33 O ATOM 37 CG2 THR A 3 13.706 7.565 5.787 1.00 8.55 C ATOM 0 H THR A 3 12.530 5.633 9.544 1.00 6.80 H new ATOM 0 HA THR A 3 12.277 6.019 7.370 1.00 6.25 H new ATOM 0 HB THR A 3 15.150 6.821 7.183 1.00 7.86 H new ATOM 0 HG1 THR A 3 14.300 8.943 7.824 1.00 9.33 H new ATOM 0 HG21 THR A 3 14.284 8.454 5.534 1.00 8.55 H new ATOM 0 HG22 THR A 3 13.915 6.777 5.063 1.00 8.55 H new ATOM 0 HG23 THR A 3 12.643 7.805 5.765 1.00 8.55 H new ATOM 45 N GLN A 4 13.244 4.440 5.629 1.00 3.62 N ATOM 46 CA GLN A 4 13.255 3.240 4.823 1.00 3.18 C ATOM 47 C GLN A 4 12.438 2.145 5.504 1.00 2.87 C ATOM 48 O GLN A 4 12.965 1.131 5.963 1.00 3.85 O ATOM 49 CB GLN A 4 14.656 2.785 4.425 1.00 4.32 C ATOM 50 CG GLN A 4 14.464 1.708 3.348 1.00 5.55 C ATOM 51 CD GLN A 4 15.332 0.480 3.607 1.00 7.03 C ATOM 52 OE1 GLN A 4 16.135 0.066 2.773 1.00 7.97 O ATOM 53 NE2 GLN A 4 15.129 -0.167 4.749 1.00 7.84 N ATOM 0 H GLN A 4 12.827 5.233 5.141 1.00 3.62 H new ATOM 0 HA GLN A 4 12.775 3.477 3.873 1.00 3.18 H new ATOM 0 HB2 GLN A 4 15.242 3.620 4.041 1.00 4.32 H new ATOM 0 HB3 GLN A 4 15.195 2.385 5.284 1.00 4.32 H new ATOM 0 HG2 GLN A 4 13.416 1.411 3.315 1.00 5.55 H new ATOM 0 HG3 GLN A 4 14.708 2.125 2.371 1.00 5.55 H new ATOM 0 HE21 GLN A 4 14.458 0.194 5.427 1.00 7.84 H new ATOM 0 HE22 GLN A 4 15.644 -1.025 4.948 1.00 7.84 H new ATOM 62 N LEU A 5 11.131 2.354 5.485 1.00 2.20 N ATOM 63 CA LEU A 5 10.105 1.442 5.956 1.00 1.96 C ATOM 64 C LEU A 5 8.865 1.616 5.077 1.00 1.47 C ATOM 65 O LEU A 5 8.827 2.451 4.172 1.00 1.53 O ATOM 66 CB LEU A 5 9.797 1.716 7.442 1.00 2.37 C ATOM 67 CG LEU A 5 9.921 0.503 8.385 1.00 2.62 C ATOM 68 CD1 LEU A 5 8.968 -0.647 8.038 1.00 3.05 C ATOM 69 CD2 LEU A 5 11.362 -0.014 8.479 1.00 3.51 C ATOM 0 H LEU A 5 10.736 3.219 5.117 1.00 2.20 H new ATOM 0 HA LEU A 5 10.446 0.409 5.884 1.00 1.96 H new ATOM 0 HB2 LEU A 5 10.469 2.498 7.795 1.00 2.37 H new ATOM 0 HB3 LEU A 5 8.783 2.109 7.517 1.00 2.37 H new ATOM 0 HG LEU A 5 9.622 0.881 9.363 1.00 2.62 H new ATOM 0 HD11 LEU A 5 9.112 -1.465 8.744 1.00 3.05 H new ATOM 0 HD12 LEU A 5 7.938 -0.296 8.095 1.00 3.05 H new ATOM 0 HD13 LEU A 5 9.176 -0.999 7.028 1.00 3.05 H new ATOM 0 HD21 LEU A 5 11.399 -0.869 9.155 1.00 3.51 H new ATOM 0 HD22 LEU A 5 11.705 -0.318 7.490 1.00 3.51 H new ATOM 0 HD23 LEU A 5 12.008 0.777 8.859 1.00 3.51 H new ATOM 81 N MET A 6 7.853 0.783 5.323 1.00 1.51 N ATOM 82 CA MET A 6 6.631 0.755 4.545 1.00 1.65 C ATOM 83 C MET A 6 5.886 2.088 4.593 1.00 1.69 C ATOM 84 O MET A 6 5.338 2.527 3.579 1.00 1.47 O ATOM 85 CB MET A 6 5.757 -0.409 5.015 1.00 2.33 C ATOM 86 CG MET A 6 4.517 -0.518 4.121 1.00 3.28 C ATOM 87 SD MET A 6 3.867 -2.178 3.850 1.00 4.00 S ATOM 88 CE MET A 6 5.232 -2.920 2.915 1.00 2.74 C ATOM 0 H MET A 6 7.867 0.102 6.082 1.00 1.51 H new ATOM 0 HA MET A 6 6.889 0.599 3.498 1.00 1.65 H new ATOM 0 HB2 MET A 6 6.324 -1.339 4.981 1.00 2.33 H new ATOM 0 HB3 MET A 6 5.457 -0.256 6.052 1.00 2.33 H new ATOM 0 HG2 MET A 6 3.726 0.091 4.558 1.00 3.28 H new ATOM 0 HG3 MET A 6 4.756 -0.082 3.151 1.00 3.28 H new ATOM 0 HE1 MET A 6 4.873 -3.803 2.386 1.00 2.74 H new ATOM 0 HE2 MET A 6 5.616 -2.197 2.195 1.00 2.74 H new ATOM 0 HE3 MET A 6 6.029 -3.207 3.601 1.00 2.74 H new ATOM 98 N GLY A 7 5.851 2.710 5.772 1.00 2.16 N ATOM 99 CA GLY A 7 5.111 3.936 5.995 1.00 2.39 C ATOM 100 C GLY A 7 5.410 4.963 4.914 1.00 1.98 C ATOM 101 O GLY A 7 4.501 5.401 4.212 1.00 1.85 O ATOM 0 H GLY A 7 6.341 2.369 6.599 1.00 2.16 H new ATOM 0 HA2 GLY A 7 4.042 3.721 6.011 1.00 2.39 H new ATOM 0 HA3 GLY A 7 5.368 4.347 6.971 1.00 2.39 H new ATOM 105 N GLU A 8 6.680 5.328 4.750 1.00 1.87 N ATOM 106 CA GLU A 8 7.071 6.360 3.806 1.00 1.79 C ATOM 107 C GLU A 8 6.727 5.953 2.376 1.00 1.27 C ATOM 108 O GLU A 8 6.137 6.743 1.637 1.00 1.23 O ATOM 109 CB GLU A 8 8.562 6.710 3.923 1.00 2.12 C ATOM 110 CG GLU A 8 9.088 6.734 5.363 1.00 2.85 C ATOM 111 CD GLU A 8 9.566 5.353 5.775 1.00 3.60 C ATOM 112 OE1 GLU A 8 10.722 5.032 5.427 1.00 4.75 O ATOM 113 OE2 GLU A 8 8.747 4.623 6.374 1.00 4.27 O ATOM 0 H GLU A 8 7.458 4.917 5.266 1.00 1.87 H new ATOM 0 HA GLU A 8 6.502 7.255 4.058 1.00 1.79 H new ATOM 0 HB2 GLU A 8 9.140 5.986 3.348 1.00 2.12 H new ATOM 0 HB3 GLU A 8 8.732 7.686 3.469 1.00 2.12 H new ATOM 0 HG2 GLU A 8 9.907 7.449 5.446 1.00 2.85 H new ATOM 0 HG3 GLU A 8 8.301 7.070 6.039 1.00 2.85 H new ATOM 120 N ARG A 9 7.095 4.732 1.970 1.00 1.10 N ATOM 121 CA ARG A 9 6.918 4.326 0.580 1.00 1.02 C ATOM 122 C ARG A 9 5.431 4.358 0.193 1.00 0.93 C ATOM 123 O ARG A 9 5.083 4.804 -0.905 1.00 1.02 O ATOM 124 CB ARG A 9 7.609 2.980 0.296 1.00 1.21 C ATOM 125 CG ARG A 9 7.085 1.845 1.176 1.00 1.89 C ATOM 126 CD ARG A 9 7.399 0.440 0.661 1.00 2.32 C ATOM 127 NE ARG A 9 8.817 0.088 0.758 1.00 2.25 N ATOM 128 CZ ARG A 9 9.337 -1.023 1.310 1.00 3.57 C ATOM 129 NH1 ARG A 9 8.623 -1.803 2.131 1.00 4.96 N ATOM 130 NH2 ARG A 9 10.587 -1.370 1.016 1.00 4.12 N ATOM 0 H ARG A 9 7.509 4.023 2.575 1.00 1.10 H new ATOM 0 HA ARG A 9 7.416 5.047 -0.068 1.00 1.02 H new ATOM 0 HB2 ARG A 9 7.464 2.717 -0.752 1.00 1.21 H new ATOM 0 HB3 ARG A 9 8.682 3.088 0.452 1.00 1.21 H new ATOM 0 HG2 ARG A 9 7.507 1.954 2.175 1.00 1.89 H new ATOM 0 HG3 ARG A 9 6.004 1.948 1.273 1.00 1.89 H new ATOM 0 HD2 ARG A 9 6.813 -0.285 1.226 1.00 2.32 H new ATOM 0 HD3 ARG A 9 7.084 0.364 -0.380 1.00 2.32 H new ATOM 0 HE ARG A 9 9.481 0.756 0.366 1.00 2.25 H new ATOM 0 HH11 ARG A 9 7.657 -1.561 2.353 1.00 4.96 H new ATOM 0 HH12 ARG A 9 9.045 -2.640 2.535 1.00 4.96 H new ATOM 0 HH21 ARG A 9 11.139 -0.796 0.379 1.00 4.12 H new ATOM 0 HH22 ARG A 9 10.993 -2.210 1.428 1.00 4.12 H new ATOM 144 N ILE A 10 4.554 3.919 1.105 1.00 1.01 N ATOM 145 CA ILE A 10 3.115 3.915 0.891 1.00 1.06 C ATOM 146 C ILE A 10 2.574 5.346 0.963 1.00 1.09 C ATOM 147 O ILE A 10 1.827 5.763 0.076 1.00 1.07 O ATOM 148 CB ILE A 10 2.434 2.985 1.913 1.00 1.16 C ATOM 149 CG1 ILE A 10 2.812 1.504 1.726 1.00 1.15 C ATOM 150 CG2 ILE A 10 0.912 3.130 1.862 1.00 1.32 C ATOM 151 CD1 ILE A 10 2.211 0.824 0.491 1.00 1.90 C ATOM 0 H ILE A 10 4.833 3.555 2.016 1.00 1.01 H new ATOM 0 HA ILE A 10 2.890 3.529 -0.103 1.00 1.06 H new ATOM 0 HB ILE A 10 2.801 3.299 2.890 1.00 1.16 H new ATOM 0 HG12 ILE A 10 3.898 1.428 1.670 1.00 1.15 H new ATOM 0 HG13 ILE A 10 2.499 0.952 2.612 1.00 1.15 H new ATOM 0 HG21 ILE A 10 0.458 2.462 2.594 1.00 1.32 H new ATOM 0 HG22 ILE A 10 0.637 4.160 2.091 1.00 1.32 H new ATOM 0 HG23 ILE A 10 0.555 2.872 0.865 1.00 1.32 H new ATOM 0 HD11 ILE A 10 2.538 -0.215 0.452 1.00 1.90 H new ATOM 0 HD12 ILE A 10 1.123 0.860 0.549 1.00 1.90 H new ATOM 0 HD13 ILE A 10 2.543 1.343 -0.408 1.00 1.90 H new ATOM 163 N ARG A 11 2.940 6.094 2.010 1.00 1.20 N ATOM 164 CA ARG A 11 2.535 7.481 2.212 1.00 1.35 C ATOM 165 C ARG A 11 2.797 8.281 0.938 1.00 1.18 C ATOM 166 O ARG A 11 1.901 8.963 0.441 1.00 1.18 O ATOM 167 CB ARG A 11 3.293 8.069 3.407 1.00 1.64 C ATOM 168 CG ARG A 11 2.898 9.513 3.744 1.00 2.06 C ATOM 169 CD ARG A 11 1.811 9.614 4.819 1.00 1.93 C ATOM 170 NE ARG A 11 0.508 9.145 4.324 1.00 3.09 N ATOM 171 CZ ARG A 11 -0.261 8.180 4.856 1.00 4.03 C ATOM 172 NH1 ARG A 11 0.131 7.451 5.903 1.00 3.77 N ATOM 173 NH2 ARG A 11 -1.460 7.927 4.332 1.00 5.81 N ATOM 0 H ARG A 11 3.540 5.739 2.755 1.00 1.20 H new ATOM 0 HA ARG A 11 1.468 7.530 2.430 1.00 1.35 H new ATOM 0 HB2 ARG A 11 3.117 7.441 4.281 1.00 1.64 H new ATOM 0 HB3 ARG A 11 4.362 8.034 3.199 1.00 1.64 H new ATOM 0 HG2 ARG A 11 3.782 10.054 4.081 1.00 2.06 H new ATOM 0 HG3 ARG A 11 2.548 10.007 2.837 1.00 2.06 H new ATOM 0 HD2 ARG A 11 2.103 9.024 5.688 1.00 1.93 H new ATOM 0 HD3 ARG A 11 1.723 10.649 5.151 1.00 1.93 H new ATOM 0 HE ARG A 11 0.149 9.602 3.486 1.00 3.09 H new ATOM 0 HH11 ARG A 11 1.043 7.618 6.328 1.00 3.77 H new ATOM 0 HH12 ARG A 11 -0.482 6.727 6.278 1.00 3.77 H new ATOM 0 HH21 ARG A 11 -1.790 8.465 3.531 1.00 5.81 H new ATOM 0 HH22 ARG A 11 -2.047 7.195 4.732 1.00 5.81 H new ATOM 187 N ALA A 12 4.024 8.181 0.417 1.00 1.09 N ATOM 188 CA ALA A 12 4.449 8.865 -0.789 1.00 1.07 C ATOM 189 C ALA A 12 3.459 8.606 -1.922 1.00 0.85 C ATOM 190 O ALA A 12 2.808 9.540 -2.394 1.00 0.86 O ATOM 191 CB ALA A 12 5.867 8.422 -1.162 1.00 1.12 C ATOM 0 H ALA A 12 4.757 7.609 0.837 1.00 1.09 H new ATOM 0 HA ALA A 12 4.467 9.940 -0.611 1.00 1.07 H new ATOM 0 HB1 ALA A 12 6.183 8.938 -2.069 1.00 1.12 H new ATOM 0 HB2 ALA A 12 6.550 8.666 -0.349 1.00 1.12 H new ATOM 0 HB3 ALA A 12 5.878 7.346 -1.334 1.00 1.12 H new ATOM 197 N ARG A 13 3.332 7.342 -2.350 1.00 0.75 N ATOM 198 CA ARG A 13 2.420 6.959 -3.423 1.00 0.65 C ATOM 199 C ARG A 13 1.014 7.486 -3.157 1.00 0.71 C ATOM 200 O ARG A 13 0.431 8.152 -4.016 1.00 0.79 O ATOM 201 CB ARG A 13 2.401 5.440 -3.618 1.00 0.77 C ATOM 202 CG ARG A 13 3.480 4.978 -4.606 1.00 1.44 C ATOM 203 CD ARG A 13 2.970 4.819 -6.048 1.00 1.51 C ATOM 204 NE ARG A 13 2.638 6.078 -6.753 1.00 1.30 N ATOM 205 CZ ARG A 13 2.194 6.108 -8.025 1.00 2.40 C ATOM 206 NH1 ARG A 13 1.749 4.989 -8.589 1.00 3.50 N ATOM 207 NH2 ARG A 13 2.197 7.243 -8.733 1.00 3.19 N ATOM 0 H ARG A 13 3.860 6.562 -1.959 1.00 0.75 H new ATOM 0 HA ARG A 13 2.785 7.411 -4.345 1.00 0.65 H new ATOM 0 HB2 ARG A 13 2.554 4.948 -2.657 1.00 0.77 H new ATOM 0 HB3 ARG A 13 1.420 5.133 -3.981 1.00 0.77 H new ATOM 0 HG2 ARG A 13 4.300 5.696 -4.597 1.00 1.44 H new ATOM 0 HG3 ARG A 13 3.887 4.025 -4.267 1.00 1.44 H new ATOM 0 HD2 ARG A 13 3.728 4.289 -6.626 1.00 1.51 H new ATOM 0 HD3 ARG A 13 2.082 4.188 -6.032 1.00 1.51 H new ATOM 0 HE ARG A 13 2.750 6.961 -6.254 1.00 1.30 H new ATOM 0 HH11 ARG A 13 1.746 4.117 -8.059 1.00 3.50 H new ATOM 0 HH12 ARG A 13 1.411 5.002 -9.551 1.00 3.50 H new ATOM 0 HH21 ARG A 13 2.540 8.106 -8.311 1.00 3.19 H new ATOM 0 HH22 ARG A 13 1.857 7.245 -9.695 1.00 3.19 H new ATOM 221 N ARG A 14 0.485 7.192 -1.968 1.00 0.77 N ATOM 222 CA ARG A 14 -0.867 7.566 -1.597 1.00 0.87 C ATOM 223 C ARG A 14 -1.077 9.067 -1.757 1.00 0.92 C ATOM 224 O ARG A 14 -2.105 9.481 -2.286 1.00 0.92 O ATOM 225 CB ARG A 14 -1.187 7.083 -0.172 1.00 1.00 C ATOM 226 CG ARG A 14 -2.668 7.346 0.161 1.00 1.21 C ATOM 227 CD ARG A 14 -3.261 6.630 1.394 1.00 1.03 C ATOM 228 NE ARG A 14 -2.476 5.489 1.850 1.00 1.28 N ATOM 229 CZ ARG A 14 -2.546 4.299 1.264 1.00 2.88 C ATOM 230 NH1 ARG A 14 -3.153 4.223 0.074 1.00 4.11 N ATOM 231 NH2 ARG A 14 -2.025 3.253 1.899 1.00 3.96 N ATOM 0 H ARG A 14 0.989 6.687 -1.239 1.00 0.77 H new ATOM 0 HA ARG A 14 -1.566 7.073 -2.272 1.00 0.87 H new ATOM 0 HB2 ARG A 14 -0.971 6.018 -0.084 1.00 1.00 H new ATOM 0 HB3 ARG A 14 -0.549 7.598 0.546 1.00 1.00 H new ATOM 0 HG2 ARG A 14 -2.795 8.419 0.302 1.00 1.21 H new ATOM 0 HG3 ARG A 14 -3.263 7.066 -0.708 1.00 1.21 H new ATOM 0 HD2 ARG A 14 -3.350 7.347 2.210 1.00 1.03 H new ATOM 0 HD3 ARG A 14 -4.270 6.292 1.155 1.00 1.03 H new ATOM 0 HE ARG A 14 -1.851 5.609 2.647 1.00 1.28 H new ATOM 0 HH11 ARG A 14 -3.543 5.063 -0.354 1.00 4.11 H new ATOM 0 HH12 ARG A 14 -3.225 3.326 -0.405 1.00 4.11 H new ATOM 0 HH21 ARG A 14 -1.586 3.377 2.812 1.00 3.96 H new ATOM 0 HH22 ARG A 14 -2.064 2.327 1.473 1.00 3.96 H new ATOM 245 N LYS A 15 -0.120 9.878 -1.308 1.00 1.01 N ATOM 246 CA LYS A 15 -0.240 11.325 -1.338 1.00 1.08 C ATOM 247 C LYS A 15 -0.056 11.866 -2.761 1.00 1.06 C ATOM 248 O LYS A 15 -0.740 12.821 -3.149 1.00 1.15 O ATOM 249 CB LYS A 15 0.752 11.915 -0.320 1.00 1.17 C ATOM 250 CG LYS A 15 0.572 13.410 -0.008 1.00 1.83 C ATOM 251 CD LYS A 15 1.456 14.309 -0.888 1.00 2.89 C ATOM 252 CE LYS A 15 1.344 15.799 -0.520 1.00 3.98 C ATOM 253 NZ LYS A 15 1.914 16.115 0.809 1.00 4.36 N ATOM 0 H LYS A 15 0.760 9.544 -0.914 1.00 1.01 H new ATOM 0 HA LYS A 15 -1.244 11.633 -1.047 1.00 1.08 H new ATOM 0 HB2 LYS A 15 0.666 11.355 0.611 1.00 1.17 H new ATOM 0 HB3 LYS A 15 1.764 11.759 -0.693 1.00 1.17 H new ATOM 0 HG2 LYS A 15 -0.473 13.684 -0.150 1.00 1.83 H new ATOM 0 HG3 LYS A 15 0.808 13.589 1.041 1.00 1.83 H new ATOM 0 HD2 LYS A 15 2.495 13.993 -0.794 1.00 2.89 H new ATOM 0 HD3 LYS A 15 1.176 14.175 -1.933 1.00 2.89 H new ATOM 0 HE2 LYS A 15 1.854 16.393 -1.278 1.00 3.98 H new ATOM 0 HE3 LYS A 15 0.295 16.093 -0.538 1.00 3.98 H new ATOM 0 HZ1 LYS A 15 1.870 17.141 0.970 1.00 4.36 H new ATOM 0 HZ2 LYS A 15 1.368 15.625 1.546 1.00 4.36 H new ATOM 0 HZ3 LYS A 15 2.905 15.801 0.845 1.00 4.36 H new ATOM 267 N LYS A 16 0.842 11.282 -3.566 1.00 1.02 N ATOM 268 CA LYS A 16 0.936 11.704 -4.961 1.00 1.01 C ATOM 269 C LYS A 16 -0.347 11.395 -5.725 1.00 0.89 C ATOM 270 O LYS A 16 -0.867 12.270 -6.416 1.00 0.90 O ATOM 271 CB LYS A 16 2.210 11.260 -5.691 1.00 1.28 C ATOM 272 CG LYS A 16 2.656 9.802 -5.730 1.00 2.01 C ATOM 273 CD LYS A 16 3.916 9.645 -6.612 1.00 2.40 C ATOM 274 CE LYS A 16 5.121 10.470 -6.113 1.00 3.15 C ATOM 275 NZ LYS A 16 6.351 10.235 -6.905 1.00 4.04 N ATOM 0 H LYS A 16 1.489 10.545 -3.286 1.00 1.02 H new ATOM 0 HA LYS A 16 1.040 12.789 -4.931 1.00 1.01 H new ATOM 0 HB2 LYS A 16 2.107 11.584 -6.727 1.00 1.28 H new ATOM 0 HB3 LYS A 16 3.033 11.829 -5.259 1.00 1.28 H new ATOM 0 HG2 LYS A 16 2.867 9.453 -4.719 1.00 2.01 H new ATOM 0 HG3 LYS A 16 1.851 9.180 -6.121 1.00 2.01 H new ATOM 0 HD2 LYS A 16 4.196 8.592 -6.648 1.00 2.40 H new ATOM 0 HD3 LYS A 16 3.676 9.946 -7.632 1.00 2.40 H new ATOM 0 HE2 LYS A 16 4.869 11.530 -6.150 1.00 3.15 H new ATOM 0 HE3 LYS A 16 5.315 10.224 -5.069 1.00 3.15 H new ATOM 0 HZ1 LYS A 16 7.152 10.721 -6.454 1.00 4.04 H new ATOM 0 HZ2 LYS A 16 6.546 9.214 -6.949 1.00 4.04 H new ATOM 0 HZ3 LYS A 16 6.219 10.604 -7.868 1.00 4.04 H new ATOM 289 N LEU A 17 -0.883 10.191 -5.553 1.00 0.83 N ATOM 290 CA LEU A 17 -2.133 9.799 -6.202 1.00 0.80 C ATOM 291 C LEU A 17 -3.359 10.464 -5.558 1.00 0.77 C ATOM 292 O LEU A 17 -4.384 10.619 -6.212 1.00 0.86 O ATOM 293 CB LEU A 17 -2.274 8.271 -6.212 1.00 0.83 C ATOM 294 CG LEU A 17 -1.193 7.556 -7.042 1.00 0.92 C ATOM 295 CD1 LEU A 17 -1.410 6.045 -6.941 1.00 0.92 C ATOM 296 CD2 LEU A 17 -1.240 7.953 -8.524 1.00 1.09 C ATOM 0 H LEU A 17 -0.470 9.465 -4.967 1.00 0.83 H new ATOM 0 HA LEU A 17 -2.091 10.153 -7.232 1.00 0.80 H new ATOM 0 HB2 LEU A 17 -2.234 7.904 -5.186 1.00 0.83 H new ATOM 0 HB3 LEU A 17 -3.256 8.008 -6.606 1.00 0.83 H new ATOM 0 HG LEU A 17 -0.222 7.849 -6.642 1.00 0.92 H new ATOM 0 HD11 LEU A 17 -0.649 5.528 -7.526 1.00 0.92 H new ATOM 0 HD12 LEU A 17 -1.338 5.736 -5.898 1.00 0.92 H new ATOM 0 HD13 LEU A 17 -2.398 5.793 -7.327 1.00 0.92 H new ATOM 0 HD21 LEU A 17 -0.458 7.422 -9.068 1.00 1.09 H new ATOM 0 HD22 LEU A 17 -2.213 7.692 -8.940 1.00 1.09 H new ATOM 0 HD23 LEU A 17 -1.082 9.027 -8.618 1.00 1.09 H new ATOM 308 N LYS A 18 -3.253 10.851 -4.284 1.00 0.75 N ATOM 309 CA LYS A 18 -4.353 11.273 -3.424 1.00 0.72 C ATOM 310 C LYS A 18 -5.370 10.144 -3.251 1.00 0.83 C ATOM 311 O LYS A 18 -6.560 10.318 -3.504 1.00 1.08 O ATOM 312 CB LYS A 18 -5.022 12.585 -3.872 1.00 0.76 C ATOM 313 CG LYS A 18 -4.047 13.765 -3.926 1.00 0.91 C ATOM 314 CD LYS A 18 -3.732 14.144 -5.378 1.00 1.49 C ATOM 315 CE LYS A 18 -2.605 15.179 -5.442 1.00 2.22 C ATOM 316 NZ LYS A 18 -1.295 14.567 -5.153 1.00 3.76 N ATOM 0 H LYS A 18 -2.353 10.879 -3.805 1.00 0.75 H new ATOM 0 HA LYS A 18 -3.915 11.495 -2.451 1.00 0.72 H new ATOM 0 HB2 LYS A 18 -5.466 12.442 -4.857 1.00 0.76 H new ATOM 0 HB3 LYS A 18 -5.836 12.824 -3.187 1.00 0.76 H new ATOM 0 HG2 LYS A 18 -4.476 14.622 -3.407 1.00 0.91 H new ATOM 0 HG3 LYS A 18 -3.125 13.505 -3.405 1.00 0.91 H new ATOM 0 HD2 LYS A 18 -3.445 13.253 -5.936 1.00 1.49 H new ATOM 0 HD3 LYS A 18 -4.626 14.545 -5.855 1.00 1.49 H new ATOM 0 HE2 LYS A 18 -2.584 15.636 -6.431 1.00 2.22 H new ATOM 0 HE3 LYS A 18 -2.801 15.977 -4.726 1.00 2.22 H new ATOM 0 HZ1 LYS A 18 -0.551 15.291 -5.221 1.00 3.76 H new ATOM 0 HZ2 LYS A 18 -1.303 14.168 -4.193 1.00 3.76 H new ATOM 0 HZ3 LYS A 18 -1.106 13.811 -5.841 1.00 3.76 H new ATOM 330 N ILE A 19 -4.896 8.987 -2.785 1.00 0.81 N ATOM 331 CA ILE A 19 -5.767 7.839 -2.527 1.00 0.92 C ATOM 332 C ILE A 19 -6.197 7.843 -1.056 1.00 0.83 C ATOM 333 O ILE A 19 -5.418 8.203 -0.178 1.00 0.78 O ATOM 334 CB ILE A 19 -5.086 6.533 -2.994 1.00 1.05 C ATOM 335 CG1 ILE A 19 -5.199 6.457 -4.527 1.00 0.97 C ATOM 336 CG2 ILE A 19 -5.707 5.281 -2.355 1.00 1.46 C ATOM 337 CD1 ILE A 19 -4.403 5.301 -5.139 1.00 1.04 C ATOM 0 H ILE A 19 -3.911 8.820 -2.578 1.00 0.81 H new ATOM 0 HA ILE A 19 -6.684 7.910 -3.112 1.00 0.92 H new ATOM 0 HB ILE A 19 -4.043 6.554 -2.678 1.00 1.05 H new ATOM 0 HG12 ILE A 19 -6.248 6.351 -4.802 1.00 0.97 H new ATOM 0 HG13 ILE A 19 -4.850 7.396 -4.957 1.00 0.97 H new ATOM 0 HG21 ILE A 19 -5.190 4.393 -2.718 1.00 1.46 H new ATOM 0 HG22 ILE A 19 -5.610 5.339 -1.271 1.00 1.46 H new ATOM 0 HG23 ILE A 19 -6.762 5.222 -2.622 1.00 1.46 H new ATOM 0 HD11 ILE A 19 -4.527 5.307 -6.222 1.00 1.04 H new ATOM 0 HD12 ILE A 19 -3.347 5.417 -4.894 1.00 1.04 H new ATOM 0 HD13 ILE A 19 -4.767 4.356 -4.737 1.00 1.04 H new ATOM 349 N ARG A 20 -7.438 7.432 -0.779 1.00 1.00 N ATOM 350 CA ARG A 20 -7.943 7.261 0.578 1.00 1.02 C ATOM 351 C ARG A 20 -7.628 5.839 1.050 1.00 0.99 C ATOM 352 O ARG A 20 -7.724 4.898 0.260 1.00 1.02 O ATOM 353 CB ARG A 20 -9.455 7.531 0.608 1.00 1.16 C ATOM 354 CG ARG A 20 -9.765 8.989 0.233 1.00 1.52 C ATOM 355 CD ARG A 20 -11.259 9.311 0.366 1.00 1.78 C ATOM 356 NE ARG A 20 -12.067 8.604 -0.644 1.00 3.00 N ATOM 357 CZ ARG A 20 -13.405 8.686 -0.749 1.00 4.15 C ATOM 358 NH1 ARG A 20 -14.098 9.423 0.126 1.00 4.22 N ATOM 359 NH2 ARG A 20 -14.042 8.033 -1.728 1.00 5.77 N ATOM 0 H ARG A 20 -8.123 7.208 -1.500 1.00 1.00 H new ATOM 0 HA ARG A 20 -7.461 7.970 1.251 1.00 1.02 H new ATOM 0 HB2 ARG A 20 -9.961 6.859 -0.085 1.00 1.16 H new ATOM 0 HB3 ARG A 20 -9.846 7.317 1.603 1.00 1.16 H new ATOM 0 HG2 ARG A 20 -9.191 9.658 0.874 1.00 1.52 H new ATOM 0 HG3 ARG A 20 -9.444 9.176 -0.792 1.00 1.52 H new ATOM 0 HD2 ARG A 20 -11.602 9.035 1.363 1.00 1.78 H new ATOM 0 HD3 ARG A 20 -11.409 10.386 0.263 1.00 1.78 H new ATOM 0 HE ARG A 20 -11.576 8.010 -1.312 1.00 3.00 H new ATOM 0 HH11 ARG A 20 -13.611 9.921 0.871 1.00 4.22 H new ATOM 0 HH12 ARG A 20 -15.113 9.487 0.048 1.00 4.22 H new ATOM 0 HH21 ARG A 20 -13.513 7.472 -2.396 1.00 5.77 H new ATOM 0 HH22 ARG A 20 -15.057 8.096 -1.807 1.00 5.77 H new ATOM 373 N GLN A 21 -7.267 5.670 2.328 1.00 0.98 N ATOM 374 CA GLN A 21 -6.929 4.364 2.888 1.00 0.95 C ATOM 375 C GLN A 21 -8.017 3.333 2.567 1.00 0.88 C ATOM 376 O GLN A 21 -7.725 2.256 2.062 1.00 0.88 O ATOM 377 CB GLN A 21 -6.777 4.441 4.415 1.00 1.01 C ATOM 378 CG GLN A 21 -5.525 5.171 4.920 1.00 1.22 C ATOM 379 CD GLN A 21 -5.475 5.154 6.451 1.00 1.37 C ATOM 380 OE1 GLN A 21 -6.471 4.870 7.107 1.00 2.88 O ATOM 381 NE2 GLN A 21 -4.329 5.456 7.049 1.00 1.10 N ATOM 0 H GLN A 21 -7.202 6.436 2.999 1.00 0.98 H new ATOM 0 HA GLN A 21 -5.984 4.059 2.438 1.00 0.95 H new ATOM 0 HB2 GLN A 21 -7.656 4.938 4.825 1.00 1.01 H new ATOM 0 HB3 GLN A 21 -6.770 3.426 4.813 1.00 1.01 H new ATOM 0 HG2 GLN A 21 -4.632 4.695 4.516 1.00 1.22 H new ATOM 0 HG3 GLN A 21 -5.528 6.200 4.562 1.00 1.22 H new ATOM 0 HE21 GLN A 21 -3.508 5.690 6.490 1.00 1.10 H new ATOM 0 HE22 GLN A 21 -4.269 5.454 8.067 1.00 1.10 H new ATOM 390 N ALA A 22 -9.280 3.656 2.860 1.00 0.87 N ATOM 391 CA ALA A 22 -10.395 2.740 2.643 1.00 0.88 C ATOM 392 C ALA A 22 -10.519 2.357 1.167 1.00 0.82 C ATOM 393 O ALA A 22 -10.733 1.190 0.835 1.00 0.93 O ATOM 394 CB ALA A 22 -11.689 3.375 3.160 1.00 0.95 C ATOM 0 H ALA A 22 -9.554 4.557 3.253 1.00 0.87 H new ATOM 0 HA ALA A 22 -10.207 1.821 3.198 1.00 0.88 H new ATOM 0 HB1 ALA A 22 -12.521 2.690 2.997 1.00 0.95 H new ATOM 0 HB2 ALA A 22 -11.592 3.582 4.226 1.00 0.95 H new ATOM 0 HB3 ALA A 22 -11.876 4.306 2.625 1.00 0.95 H new ATOM 400 N ALA A 23 -10.369 3.344 0.278 1.00 0.75 N ATOM 401 CA ALA A 23 -10.406 3.106 -1.157 1.00 0.72 C ATOM 402 C ALA A 23 -9.302 2.122 -1.537 1.00 0.70 C ATOM 403 O ALA A 23 -9.563 1.144 -2.237 1.00 0.69 O ATOM 404 CB ALA A 23 -10.283 4.423 -1.928 1.00 0.79 C ATOM 0 H ALA A 23 -10.220 4.320 0.536 1.00 0.75 H new ATOM 0 HA ALA A 23 -11.366 2.667 -1.428 1.00 0.72 H new ATOM 0 HB1 ALA A 23 -10.313 4.222 -2.999 1.00 0.79 H new ATOM 0 HB2 ALA A 23 -11.110 5.081 -1.659 1.00 0.79 H new ATOM 0 HB3 ALA A 23 -9.339 4.905 -1.676 1.00 0.79 H new ATOM 410 N LEU A 24 -8.078 2.356 -1.046 1.00 0.74 N ATOM 411 CA LEU A 24 -7.001 1.397 -1.234 1.00 0.76 C ATOM 412 C LEU A 24 -7.451 0.022 -0.740 1.00 0.65 C ATOM 413 O LEU A 24 -7.380 -0.944 -1.489 1.00 0.66 O ATOM 414 CB LEU A 24 -5.702 1.841 -0.540 1.00 0.92 C ATOM 415 CG LEU A 24 -4.551 0.846 -0.796 1.00 1.16 C ATOM 416 CD1 LEU A 24 -4.124 0.819 -2.261 1.00 1.11 C ATOM 417 CD2 LEU A 24 -3.325 1.164 0.056 1.00 1.84 C ATOM 0 H LEU A 24 -7.818 3.192 -0.523 1.00 0.74 H new ATOM 0 HA LEU A 24 -6.777 1.340 -2.299 1.00 0.76 H new ATOM 0 HB2 LEU A 24 -5.416 2.829 -0.900 1.00 0.92 H new ATOM 0 HB3 LEU A 24 -5.874 1.930 0.533 1.00 0.92 H new ATOM 0 HG LEU A 24 -4.945 -0.132 -0.520 1.00 1.16 H new ATOM 0 HD11 LEU A 24 -3.312 0.104 -2.390 1.00 1.11 H new ATOM 0 HD12 LEU A 24 -4.970 0.523 -2.881 1.00 1.11 H new ATOM 0 HD13 LEU A 24 -3.785 1.811 -2.560 1.00 1.11 H new ATOM 0 HD21 LEU A 24 -2.538 0.440 -0.155 1.00 1.84 H new ATOM 0 HD22 LEU A 24 -2.968 2.167 -0.180 1.00 1.84 H new ATOM 0 HD23 LEU A 24 -3.592 1.113 1.111 1.00 1.84 H new ATOM 429 N GLY A 25 -7.933 -0.063 0.502 1.00 0.60 N ATOM 430 CA GLY A 25 -8.436 -1.290 1.100 1.00 0.54 C ATOM 431 C GLY A 25 -9.324 -2.054 0.124 1.00 0.52 C ATOM 432 O GLY A 25 -9.062 -3.219 -0.175 1.00 0.59 O ATOM 0 H GLY A 25 -7.983 0.740 1.129 1.00 0.60 H new ATOM 0 HA2 GLY A 25 -7.600 -1.919 1.404 1.00 0.54 H new ATOM 0 HA3 GLY A 25 -9.001 -1.053 2.002 1.00 0.54 H new ATOM 436 N LYS A 26 -10.337 -1.379 -0.426 1.00 0.50 N ATOM 437 CA LYS A 26 -11.228 -1.977 -1.410 1.00 0.55 C ATOM 438 C LYS A 26 -10.440 -2.449 -2.645 1.00 0.58 C ATOM 439 O LYS A 26 -10.616 -3.581 -3.099 1.00 0.64 O ATOM 440 CB LYS A 26 -12.343 -0.980 -1.776 1.00 0.79 C ATOM 441 CG LYS A 26 -13.684 -1.611 -2.197 1.00 1.72 C ATOM 442 CD LYS A 26 -13.610 -2.556 -3.410 1.00 3.07 C ATOM 443 CE LYS A 26 -13.574 -4.040 -2.994 1.00 4.76 C ATOM 444 NZ LYS A 26 -12.774 -4.867 -3.922 1.00 6.19 N ATOM 0 H LYS A 26 -10.557 -0.409 -0.200 1.00 0.50 H new ATOM 0 HA LYS A 26 -11.699 -2.862 -0.981 1.00 0.55 H new ATOM 0 HB2 LYS A 26 -12.520 -0.329 -0.920 1.00 0.79 H new ATOM 0 HB3 LYS A 26 -11.988 -0.347 -2.589 1.00 0.79 H new ATOM 0 HG2 LYS A 26 -14.089 -2.164 -1.350 1.00 1.72 H new ATOM 0 HG3 LYS A 26 -14.389 -0.811 -2.422 1.00 1.72 H new ATOM 0 HD2 LYS A 26 -14.471 -2.383 -4.056 1.00 3.07 H new ATOM 0 HD3 LYS A 26 -12.720 -2.323 -3.995 1.00 3.07 H new ATOM 0 HE2 LYS A 26 -13.160 -4.123 -1.989 1.00 4.76 H new ATOM 0 HE3 LYS A 26 -14.592 -4.427 -2.952 1.00 4.76 H new ATOM 0 HZ1 LYS A 26 -12.752 -5.849 -3.581 1.00 6.19 H new ATOM 0 HZ2 LYS A 26 -13.202 -4.839 -4.869 1.00 6.19 H new ATOM 0 HZ3 LYS A 26 -11.804 -4.496 -3.969 1.00 6.19 H new ATOM 458 N MET A 27 -9.613 -1.579 -3.229 1.00 0.62 N ATOM 459 CA MET A 27 -8.901 -1.872 -4.471 1.00 0.72 C ATOM 460 C MET A 27 -7.875 -3.005 -4.319 1.00 0.71 C ATOM 461 O MET A 27 -7.605 -3.730 -5.279 1.00 0.83 O ATOM 462 CB MET A 27 -8.234 -0.600 -5.006 1.00 0.91 C ATOM 463 CG MET A 27 -9.259 0.421 -5.517 1.00 1.52 C ATOM 464 SD MET A 27 -8.563 1.856 -6.378 1.00 1.63 S ATOM 465 CE MET A 27 -7.513 2.583 -5.100 1.00 1.56 C ATOM 0 H MET A 27 -9.419 -0.651 -2.852 1.00 0.62 H new ATOM 0 HA MET A 27 -9.640 -2.223 -5.191 1.00 0.72 H new ATOM 0 HB2 MET A 27 -7.635 -0.147 -4.217 1.00 0.91 H new ATOM 0 HB3 MET A 27 -7.551 -0.862 -5.814 1.00 0.91 H new ATOM 0 HG2 MET A 27 -9.948 -0.087 -6.192 1.00 1.52 H new ATOM 0 HG3 MET A 27 -9.846 0.776 -4.670 1.00 1.52 H new ATOM 0 HE1 MET A 27 -7.094 3.521 -5.464 1.00 1.56 H new ATOM 0 HE2 MET A 27 -8.107 2.773 -4.206 1.00 1.56 H new ATOM 0 HE3 MET A 27 -6.704 1.894 -4.858 1.00 1.56 H new ATOM 475 N VAL A 28 -7.265 -3.153 -3.143 1.00 0.70 N ATOM 476 CA VAL A 28 -6.347 -4.249 -2.860 1.00 0.73 C ATOM 477 C VAL A 28 -7.160 -5.503 -2.553 1.00 0.71 C ATOM 478 O VAL A 28 -6.951 -6.544 -3.170 1.00 0.83 O ATOM 479 CB VAL A 28 -5.406 -3.892 -1.699 1.00 0.72 C ATOM 480 CG1 VAL A 28 -4.356 -4.992 -1.488 1.00 0.74 C ATOM 481 CG2 VAL A 28 -4.632 -2.614 -2.015 1.00 0.73 C ATOM 0 H VAL A 28 -7.396 -2.513 -2.360 1.00 0.70 H new ATOM 0 HA VAL A 28 -5.718 -4.435 -3.731 1.00 0.73 H new ATOM 0 HB VAL A 28 -6.028 -3.772 -0.812 1.00 0.72 H new ATOM 0 HG11 VAL A 28 -3.702 -4.717 -0.661 1.00 0.74 H new ATOM 0 HG12 VAL A 28 -4.856 -5.933 -1.257 1.00 0.74 H new ATOM 0 HG13 VAL A 28 -3.764 -5.109 -2.396 1.00 0.74 H new ATOM 0 HG21 VAL A 28 -3.970 -2.374 -1.183 1.00 0.73 H new ATOM 0 HG22 VAL A 28 -4.041 -2.761 -2.919 1.00 0.73 H new ATOM 0 HG23 VAL A 28 -5.332 -1.793 -2.169 1.00 0.73 H new ATOM 491 N GLY A 29 -8.080 -5.378 -1.595 1.00 0.65 N ATOM 492 CA GLY A 29 -8.855 -6.462 -1.018 1.00 0.67 C ATOM 493 C GLY A 29 -8.446 -6.684 0.438 1.00 0.61 C ATOM 494 O GLY A 29 -8.217 -7.820 0.843 1.00 0.69 O ATOM 0 H GLY A 29 -8.311 -4.473 -1.186 1.00 0.65 H new ATOM 0 HA2 GLY A 29 -9.918 -6.229 -1.074 1.00 0.67 H new ATOM 0 HA3 GLY A 29 -8.699 -7.376 -1.591 1.00 0.67 H new ATOM 498 N VAL A 30 -8.376 -5.607 1.229 1.00 0.51 N ATOM 499 CA VAL A 30 -8.184 -5.669 2.674 1.00 0.48 C ATOM 500 C VAL A 30 -9.058 -4.600 3.339 1.00 0.43 C ATOM 501 O VAL A 30 -9.697 -3.801 2.655 1.00 0.42 O ATOM 502 CB VAL A 30 -6.707 -5.492 3.074 1.00 0.52 C ATOM 503 CG1 VAL A 30 -5.716 -6.435 2.400 1.00 0.57 C ATOM 504 CG2 VAL A 30 -6.180 -4.082 2.817 1.00 0.52 C ATOM 0 H VAL A 30 -8.453 -4.654 0.873 1.00 0.51 H new ATOM 0 HA VAL A 30 -8.482 -6.660 3.018 1.00 0.48 H new ATOM 0 HB VAL A 30 -6.751 -5.724 4.138 1.00 0.52 H new ATOM 0 HG11 VAL A 30 -4.709 -6.220 2.757 1.00 0.57 H new ATOM 0 HG12 VAL A 30 -5.974 -7.466 2.641 1.00 0.57 H new ATOM 0 HG13 VAL A 30 -5.756 -6.294 1.320 1.00 0.57 H new ATOM 0 HG21 VAL A 30 -5.135 -4.023 3.120 1.00 0.52 H new ATOM 0 HG22 VAL A 30 -6.264 -3.850 1.755 1.00 0.52 H new ATOM 0 HG23 VAL A 30 -6.765 -3.364 3.392 1.00 0.52 H new ATOM 514 N SER A 31 -9.067 -4.559 4.673 1.00 0.48 N ATOM 515 CA SER A 31 -9.787 -3.550 5.429 1.00 0.47 C ATOM 516 C SER A 31 -9.005 -2.233 5.452 1.00 0.46 C ATOM 517 O SER A 31 -7.777 -2.216 5.353 1.00 0.53 O ATOM 518 CB SER A 31 -10.005 -4.084 6.849 1.00 0.52 C ATOM 519 OG SER A 31 -8.755 -4.419 7.427 1.00 0.62 O ATOM 0 H SER A 31 -8.570 -5.232 5.256 1.00 0.48 H new ATOM 0 HA SER A 31 -10.750 -3.345 4.960 1.00 0.47 H new ATOM 0 HB2 SER A 31 -10.509 -3.333 7.458 1.00 0.52 H new ATOM 0 HB3 SER A 31 -10.652 -4.961 6.824 1.00 0.52 H new ATOM 0 HG SER A 31 -8.895 -4.759 8.335 1.00 0.62 H new ATOM 525 N ASN A 32 -9.716 -1.119 5.662 1.00 0.46 N ATOM 526 CA ASN A 32 -9.078 0.161 5.960 1.00 0.50 C ATOM 527 C ASN A 32 -8.114 0.009 7.143 1.00 0.49 C ATOM 528 O ASN A 32 -7.033 0.594 7.142 1.00 0.50 O ATOM 529 CB ASN A 32 -10.122 1.258 6.219 1.00 0.59 C ATOM 530 CG ASN A 32 -10.819 1.106 7.570 1.00 1.49 C ATOM 531 OD1 ASN A 32 -10.326 1.581 8.585 1.00 2.49 O ATOM 532 ND2 ASN A 32 -11.963 0.429 7.601 1.00 2.74 N ATOM 0 H ASN A 32 -10.735 -1.082 5.630 1.00 0.46 H new ATOM 0 HA ASN A 32 -8.501 0.470 5.089 1.00 0.50 H new ATOM 0 HB2 ASN A 32 -9.637 2.233 6.174 1.00 0.59 H new ATOM 0 HB3 ASN A 32 -10.869 1.237 5.426 1.00 0.59 H new ATOM 0 HD21 ASN A 32 -12.452 0.295 8.486 1.00 2.74 H new ATOM 0 HD22 ASN A 32 -12.351 0.044 6.740 1.00 2.74 H new ATOM 539 N VAL A 33 -8.488 -0.818 8.127 1.00 0.52 N ATOM 540 CA VAL A 33 -7.632 -1.150 9.251 1.00 0.56 C ATOM 541 C VAL A 33 -6.335 -1.757 8.730 1.00 0.49 C ATOM 542 O VAL A 33 -5.269 -1.238 9.037 1.00 0.51 O ATOM 543 CB VAL A 33 -8.356 -2.095 10.227 1.00 0.64 C ATOM 544 CG1 VAL A 33 -7.404 -2.594 11.326 1.00 0.70 C ATOM 545 CG2 VAL A 33 -9.551 -1.380 10.870 1.00 0.76 C ATOM 0 H VAL A 33 -9.400 -1.273 8.157 1.00 0.52 H new ATOM 0 HA VAL A 33 -7.391 -0.245 9.808 1.00 0.56 H new ATOM 0 HB VAL A 33 -8.709 -2.955 9.658 1.00 0.64 H new ATOM 0 HG11 VAL A 33 -7.943 -3.259 12.000 1.00 0.70 H new ATOM 0 HG12 VAL A 33 -6.574 -3.134 10.871 1.00 0.70 H new ATOM 0 HG13 VAL A 33 -7.019 -1.743 11.888 1.00 0.70 H new ATOM 0 HG21 VAL A 33 -10.054 -2.059 11.558 1.00 0.76 H new ATOM 0 HG22 VAL A 33 -9.200 -0.504 11.416 1.00 0.76 H new ATOM 0 HG23 VAL A 33 -10.249 -1.067 10.093 1.00 0.76 H new ATOM 555 N ALA A 34 -6.407 -2.834 7.942 1.00 0.46 N ATOM 556 CA ALA A 34 -5.214 -3.485 7.415 1.00 0.42 C ATOM 557 C ALA A 34 -4.307 -2.472 6.712 1.00 0.39 C ATOM 558 O ALA A 34 -3.118 -2.398 7.021 1.00 0.40 O ATOM 559 CB ALA A 34 -5.608 -4.619 6.474 1.00 0.43 C ATOM 0 H ALA A 34 -7.284 -3.271 7.657 1.00 0.46 H new ATOM 0 HA ALA A 34 -4.651 -3.909 8.246 1.00 0.42 H new ATOM 0 HB1 ALA A 34 -4.709 -5.099 6.086 1.00 0.43 H new ATOM 0 HB2 ALA A 34 -6.205 -5.352 7.017 1.00 0.43 H new ATOM 0 HB3 ALA A 34 -6.192 -4.218 5.646 1.00 0.43 H new ATOM 565 N ILE A 35 -4.871 -1.662 5.806 1.00 0.40 N ATOM 566 CA ILE A 35 -4.122 -0.556 5.209 1.00 0.43 C ATOM 567 C ILE A 35 -3.451 0.298 6.289 1.00 0.47 C ATOM 568 O ILE A 35 -2.256 0.571 6.199 1.00 0.51 O ATOM 569 CB ILE A 35 -4.995 0.330 4.300 1.00 0.47 C ATOM 570 CG1 ILE A 35 -5.688 -0.432 3.163 1.00 0.47 C ATOM 571 CG2 ILE A 35 -4.129 1.449 3.703 1.00 0.54 C ATOM 572 CD1 ILE A 35 -4.728 -1.266 2.316 1.00 0.62 C ATOM 0 H ILE A 35 -5.832 -1.752 5.476 1.00 0.40 H new ATOM 0 HA ILE A 35 -3.354 -1.008 4.582 1.00 0.43 H new ATOM 0 HB ILE A 35 -5.788 0.731 4.931 1.00 0.47 H new ATOM 0 HG12 ILE A 35 -6.450 -1.087 3.586 1.00 0.47 H new ATOM 0 HG13 ILE A 35 -6.203 0.281 2.519 1.00 0.47 H new ATOM 0 HG21 ILE A 35 -4.742 2.079 3.059 1.00 0.54 H new ATOM 0 HG22 ILE A 35 -3.709 2.053 4.508 1.00 0.54 H new ATOM 0 HG23 ILE A 35 -3.320 1.011 3.118 1.00 0.54 H new ATOM 0 HD11 ILE A 35 -5.286 -1.778 1.531 1.00 0.62 H new ATOM 0 HD12 ILE A 35 -3.981 -0.614 1.864 1.00 0.62 H new ATOM 0 HD13 ILE A 35 -4.232 -2.003 2.948 1.00 0.62 H new ATOM 584 N SER A 36 -4.218 0.738 7.289 1.00 0.50 N ATOM 585 CA SER A 36 -3.700 1.542 8.387 1.00 0.60 C ATOM 586 C SER A 36 -2.482 0.854 9.015 1.00 0.60 C ATOM 587 O SER A 36 -1.406 1.445 9.070 1.00 0.79 O ATOM 588 CB SER A 36 -4.807 1.828 9.414 1.00 0.72 C ATOM 589 OG SER A 36 -4.440 2.907 10.250 1.00 0.96 O ATOM 0 H SER A 36 -5.217 0.544 7.356 1.00 0.50 H new ATOM 0 HA SER A 36 -3.367 2.506 8.004 1.00 0.60 H new ATOM 0 HB2 SER A 36 -5.739 2.061 8.898 1.00 0.72 H new ATOM 0 HB3 SER A 36 -4.990 0.939 10.017 1.00 0.72 H new ATOM 0 HG SER A 36 -5.156 3.078 10.897 1.00 0.96 H new ATOM 595 N GLN A 37 -2.626 -0.405 9.445 1.00 0.53 N ATOM 596 CA GLN A 37 -1.539 -1.163 10.055 1.00 0.56 C ATOM 597 C GLN A 37 -0.313 -1.184 9.142 1.00 0.55 C ATOM 598 O GLN A 37 0.813 -0.989 9.602 1.00 0.66 O ATOM 599 CB GLN A 37 -1.951 -2.607 10.359 1.00 0.62 C ATOM 600 CG GLN A 37 -3.228 -2.744 11.198 1.00 0.74 C ATOM 601 CD GLN A 37 -3.391 -4.112 11.862 1.00 1.20 C ATOM 602 OE1 GLN A 37 -4.298 -4.294 12.668 1.00 2.07 O ATOM 603 NE2 GLN A 37 -2.573 -5.106 11.517 1.00 2.01 N ATOM 0 H GLN A 37 -3.502 -0.923 9.378 1.00 0.53 H new ATOM 0 HA GLN A 37 -1.296 -0.662 10.992 1.00 0.56 H new ATOM 0 HB2 GLN A 37 -2.093 -3.136 9.417 1.00 0.62 H new ATOM 0 HB3 GLN A 37 -1.133 -3.102 10.883 1.00 0.62 H new ATOM 0 HG2 GLN A 37 -3.228 -1.974 11.970 1.00 0.74 H new ATOM 0 HG3 GLN A 37 -4.092 -2.556 10.560 1.00 0.74 H new ATOM 0 HE21 GLN A 37 -1.823 -4.940 10.846 1.00 2.01 H new ATOM 0 HE22 GLN A 37 -2.697 -6.033 11.924 1.00 2.01 H new ATOM 612 N TRP A 38 -0.545 -1.441 7.851 1.00 0.48 N ATOM 613 CA TRP A 38 0.492 -1.430 6.835 1.00 0.55 C ATOM 614 C TRP A 38 1.232 -0.090 6.814 1.00 0.62 C ATOM 615 O TRP A 38 2.446 -0.060 7.008 1.00 0.71 O ATOM 616 CB TRP A 38 -0.086 -1.831 5.469 1.00 0.54 C ATOM 617 CG TRP A 38 -0.587 -3.235 5.318 1.00 0.55 C ATOM 618 CD1 TRP A 38 -0.357 -4.297 6.123 1.00 0.60 C ATOM 619 CD2 TRP A 38 -1.342 -3.755 4.195 1.00 0.55 C ATOM 620 NE1 TRP A 38 -0.863 -5.442 5.536 1.00 0.62 N ATOM 621 CE2 TRP A 38 -1.457 -5.166 4.321 1.00 0.58 C ATOM 622 CE3 TRP A 38 -1.879 -3.161 3.044 1.00 0.54 C ATOM 623 CZ2 TRP A 38 -2.041 -5.951 3.317 1.00 0.59 C ATOM 624 CZ3 TRP A 38 -2.441 -3.925 2.013 1.00 0.55 C ATOM 625 CH2 TRP A 38 -2.506 -5.327 2.143 1.00 0.57 C ATOM 0 H TRP A 38 -1.471 -1.664 7.486 1.00 0.48 H new ATOM 0 HA TRP A 38 1.242 -2.180 7.086 1.00 0.55 H new ATOM 0 HB2 TRP A 38 -0.908 -1.153 5.239 1.00 0.54 H new ATOM 0 HB3 TRP A 38 0.684 -1.665 4.716 1.00 0.54 H new ATOM 0 HD1 TRP A 38 0.145 -4.257 7.078 1.00 0.60 H new ATOM 0 HE1 TRP A 38 -0.805 -6.373 5.949 1.00 0.62 H new ATOM 0 HE3 TRP A 38 -1.859 -2.085 2.950 1.00 0.54 H new ATOM 0 HZ2 TRP A 38 -2.133 -7.020 3.442 1.00 0.59 H new ATOM 0 HZ3 TRP A 38 -2.822 -3.443 1.125 1.00 0.55 H new ATOM 0 HH2 TRP A 38 -2.913 -5.924 1.341 1.00 0.57 H new ATOM 636 N GLU A 39 0.538 1.033 6.605 1.00 0.66 N ATOM 637 CA GLU A 39 1.229 2.316 6.507 1.00 0.88 C ATOM 638 C GLU A 39 1.716 2.857 7.859 1.00 0.86 C ATOM 639 O GLU A 39 2.576 3.734 7.881 1.00 1.05 O ATOM 640 CB GLU A 39 0.443 3.329 5.671 1.00 1.50 C ATOM 641 CG GLU A 39 -0.900 3.769 6.259 1.00 1.10 C ATOM 642 CD GLU A 39 -1.559 4.776 5.341 1.00 1.50 C ATOM 643 OE1 GLU A 39 -1.604 4.528 4.120 1.00 2.42 O ATOM 644 OE2 GLU A 39 -1.959 5.853 5.839 1.00 2.12 O ATOM 0 H GLU A 39 -0.476 1.079 6.503 1.00 0.66 H new ATOM 0 HA GLU A 39 2.150 2.129 5.955 1.00 0.88 H new ATOM 0 HB2 GLU A 39 1.063 4.213 5.526 1.00 1.50 H new ATOM 0 HB3 GLU A 39 0.265 2.900 4.685 1.00 1.50 H new ATOM 0 HG2 GLU A 39 -1.550 2.904 6.391 1.00 1.10 H new ATOM 0 HG3 GLU A 39 -0.749 4.207 7.245 1.00 1.10 H new ATOM 651 N ARG A 40 1.224 2.329 8.985 1.00 0.88 N ATOM 652 CA ARG A 40 1.834 2.572 10.293 1.00 1.01 C ATOM 653 C ARG A 40 3.022 1.616 10.525 1.00 1.11 C ATOM 654 O ARG A 40 3.706 1.727 11.542 1.00 1.49 O ATOM 655 CB ARG A 40 0.757 2.574 11.407 1.00 1.52 C ATOM 656 CG ARG A 40 1.018 1.663 12.614 1.00 2.25 C ATOM 657 CD ARG A 40 -0.170 1.657 13.584 1.00 2.79 C ATOM 658 NE ARG A 40 0.188 0.949 14.825 1.00 4.37 N ATOM 659 CZ ARG A 40 -0.583 0.069 15.486 1.00 5.38 C ATOM 660 NH1 ARG A 40 -1.836 -0.175 15.101 1.00 5.23 N ATOM 661 NH2 ARG A 40 -0.081 -0.632 16.502 1.00 7.09 N ATOM 0 H ARG A 40 0.401 1.728 9.014 1.00 0.88 H new ATOM 0 HA ARG A 40 2.269 3.571 10.324 1.00 1.01 H new ATOM 0 HB2 ARG A 40 0.643 3.596 11.769 1.00 1.52 H new ATOM 0 HB3 ARG A 40 -0.195 2.286 10.961 1.00 1.52 H new ATOM 0 HG2 ARG A 40 1.212 0.647 12.269 1.00 2.25 H new ATOM 0 HG3 ARG A 40 1.914 1.998 13.137 1.00 2.25 H new ATOM 0 HD2 ARG A 40 -0.466 2.681 13.814 1.00 2.79 H new ATOM 0 HD3 ARG A 40 -1.028 1.174 13.116 1.00 2.79 H new ATOM 0 HE ARG A 40 1.108 1.145 15.220 1.00 4.37 H new ATOM 0 HH11 ARG A 40 -2.225 0.310 14.292 1.00 5.23 H new ATOM 0 HH12 ARG A 40 -2.406 -0.847 15.615 1.00 5.23 H new ATOM 0 HH21 ARG A 40 0.892 -0.502 16.780 1.00 7.09 H new ATOM 0 HH22 ARG A 40 -0.669 -1.299 17.001 1.00 7.09 H new ATOM 675 N SER A 41 3.304 0.695 9.592 1.00 1.27 N ATOM 676 CA SER A 41 4.376 -0.291 9.683 1.00 1.83 C ATOM 677 C SER A 41 4.278 -1.125 10.966 1.00 1.27 C ATOM 678 O SER A 41 5.273 -1.317 11.662 1.00 1.54 O ATOM 679 CB SER A 41 5.755 0.346 9.444 1.00 2.98 C ATOM 680 OG SER A 41 5.980 1.550 10.150 1.00 3.87 O ATOM 0 H SER A 41 2.770 0.619 8.726 1.00 1.27 H new ATOM 0 HA SER A 41 4.247 -1.007 8.871 1.00 1.83 H new ATOM 0 HB2 SER A 41 6.525 -0.373 9.724 1.00 2.98 H new ATOM 0 HB3 SER A 41 5.871 0.539 8.378 1.00 2.98 H new ATOM 0 HG SER A 41 5.421 1.567 10.955 1.00 3.87 H new ATOM 686 N GLU A 42 3.077 -1.635 11.258 1.00 0.98 N ATOM 687 CA GLU A 42 2.844 -2.562 12.364 1.00 1.10 C ATOM 688 C GLU A 42 2.882 -3.984 11.794 1.00 1.03 C ATOM 689 O GLU A 42 3.606 -4.844 12.289 1.00 1.44 O ATOM 690 CB GLU A 42 1.518 -2.202 13.058 1.00 1.52 C ATOM 691 CG GLU A 42 0.614 -3.366 13.486 1.00 1.93 C ATOM 692 CD GLU A 42 -0.607 -2.808 14.190 1.00 2.00 C ATOM 693 OE1 GLU A 42 -1.376 -2.106 13.496 1.00 2.52 O ATOM 694 OE2 GLU A 42 -0.682 -2.915 15.435 1.00 2.68 O ATOM 0 H GLU A 42 2.235 -1.413 10.728 1.00 0.98 H new ATOM 0 HA GLU A 42 3.613 -2.494 13.134 1.00 1.10 H new ATOM 0 HB2 GLU A 42 1.750 -1.610 13.944 1.00 1.52 H new ATOM 0 HB3 GLU A 42 0.948 -1.560 12.386 1.00 1.52 H new ATOM 0 HG2 GLU A 42 0.313 -3.949 12.616 1.00 1.93 H new ATOM 0 HG3 GLU A 42 1.156 -4.040 14.149 1.00 1.93 H new ATOM 701 N THR A 43 2.121 -4.205 10.721 1.00 0.85 N ATOM 702 CA THR A 43 2.172 -5.392 9.881 1.00 0.84 C ATOM 703 C THR A 43 2.558 -4.933 8.472 1.00 0.80 C ATOM 704 O THR A 43 2.627 -3.730 8.228 1.00 0.74 O ATOM 705 CB THR A 43 0.802 -6.096 9.917 1.00 0.97 C ATOM 706 OG1 THR A 43 -0.265 -5.166 9.818 1.00 1.05 O ATOM 707 CG2 THR A 43 0.629 -6.872 11.224 1.00 1.19 C ATOM 0 H THR A 43 1.425 -3.530 10.404 1.00 0.85 H new ATOM 0 HA THR A 43 2.909 -6.114 10.231 1.00 0.84 H new ATOM 0 HB THR A 43 0.775 -6.774 9.064 1.00 0.97 H new ATOM 0 HG1 THR A 43 -0.966 -5.533 9.240 1.00 1.05 H new ATOM 0 HG21 THR A 43 -0.345 -7.362 11.230 1.00 1.19 H new ATOM 0 HG22 THR A 43 1.414 -7.624 11.308 1.00 1.19 H new ATOM 0 HG23 THR A 43 0.694 -6.184 12.067 1.00 1.19 H new ATOM 715 N GLU A 44 2.760 -5.862 7.535 1.00 1.00 N ATOM 716 CA GLU A 44 2.979 -5.561 6.127 1.00 1.11 C ATOM 717 C GLU A 44 2.414 -6.721 5.292 1.00 0.93 C ATOM 718 O GLU A 44 2.176 -7.794 5.849 1.00 1.01 O ATOM 719 CB GLU A 44 4.464 -5.234 5.871 1.00 1.53 C ATOM 720 CG GLU A 44 5.499 -6.138 6.550 1.00 2.28 C ATOM 721 CD GLU A 44 6.924 -5.690 6.220 1.00 2.99 C ATOM 722 OE1 GLU A 44 7.075 -4.845 5.306 1.00 3.57 O ATOM 723 OE2 GLU A 44 7.843 -6.195 6.897 1.00 3.95 O ATOM 0 H GLU A 44 2.775 -6.861 7.742 1.00 1.00 H new ATOM 0 HA GLU A 44 2.445 -4.662 5.818 1.00 1.11 H new ATOM 0 HB2 GLU A 44 4.638 -5.267 4.796 1.00 1.53 H new ATOM 0 HB3 GLU A 44 4.646 -4.209 6.192 1.00 1.53 H new ATOM 0 HG2 GLU A 44 5.350 -6.120 7.630 1.00 2.28 H new ATOM 0 HG3 GLU A 44 5.354 -7.169 6.226 1.00 2.28 H new ATOM 730 N PRO A 45 2.104 -6.499 4.002 1.00 0.95 N ATOM 731 CA PRO A 45 1.569 -7.504 3.094 1.00 0.98 C ATOM 732 C PRO A 45 2.590 -8.602 2.780 1.00 0.99 C ATOM 733 O PRO A 45 3.722 -8.597 3.256 1.00 1.45 O ATOM 734 CB PRO A 45 1.212 -6.735 1.814 1.00 1.14 C ATOM 735 CG PRO A 45 2.202 -5.575 1.829 1.00 1.15 C ATOM 736 CD PRO A 45 2.215 -5.230 3.310 1.00 1.12 C ATOM 0 HA PRO A 45 0.712 -8.011 3.538 1.00 0.98 H new ATOM 0 HB2 PRO A 45 1.328 -7.354 0.925 1.00 1.14 H new ATOM 0 HB3 PRO A 45 0.180 -6.386 1.827 1.00 1.14 H new ATOM 0 HG2 PRO A 45 3.187 -5.867 1.464 1.00 1.15 H new ATOM 0 HG3 PRO A 45 1.869 -4.740 1.213 1.00 1.15 H new ATOM 0 HD2 PRO A 45 3.134 -4.712 3.585 1.00 1.12 H new ATOM 0 HD3 PRO A 45 1.387 -4.569 3.567 1.00 1.12 H new ATOM 744 N ASN A 46 2.171 -9.518 1.908 1.00 0.81 N ATOM 745 CA ASN A 46 2.944 -10.614 1.348 1.00 0.79 C ATOM 746 C ASN A 46 2.567 -10.726 -0.126 1.00 0.80 C ATOM 747 O ASN A 46 1.692 -9.994 -0.574 1.00 0.73 O ATOM 748 CB ASN A 46 2.627 -11.909 2.113 1.00 0.81 C ATOM 749 CG ASN A 46 1.118 -12.137 2.154 1.00 0.93 C ATOM 750 OD1 ASN A 46 0.552 -12.724 1.110 1.00 1.79 O flip ATOM 751 ND2 ASN A 46 0.451 -11.719 3.096 1.00 1.59 N flip ATOM 0 H ASN A 46 1.215 -9.509 1.553 1.00 0.81 H new ATOM 0 HA ASN A 46 4.016 -10.438 1.439 1.00 0.79 H new ATOM 0 HB2 ASN A 46 3.118 -12.755 1.631 1.00 0.81 H new ATOM 0 HB3 ASN A 46 3.021 -11.847 3.127 1.00 0.81 H new ATOM 0 HD21 ASN A 46 0.912 -11.271 3.888 1.00 1.59 H new ATOM 0 HD22 ASN A 46 -0.564 -11.820 3.087 1.00 1.59 H new ATOM 758 N GLY A 47 3.255 -11.594 -0.873 1.00 0.87 N ATOM 759 CA GLY A 47 3.363 -11.576 -2.329 1.00 0.77 C ATOM 760 C GLY A 47 2.142 -11.043 -3.077 1.00 0.68 C ATOM 761 O GLY A 47 2.179 -9.952 -3.647 1.00 0.54 O ATOM 0 H GLY A 47 3.776 -12.365 -0.455 1.00 0.87 H new ATOM 0 HA2 GLY A 47 4.227 -10.971 -2.603 1.00 0.77 H new ATOM 0 HA3 GLY A 47 3.562 -12.591 -2.673 1.00 0.77 H new ATOM 765 N GLU A 48 1.064 -11.820 -3.107 1.00 0.84 N ATOM 766 CA GLU A 48 -0.121 -11.480 -3.880 1.00 0.88 C ATOM 767 C GLU A 48 -0.746 -10.174 -3.376 1.00 0.76 C ATOM 768 O GLU A 48 -1.137 -9.329 -4.180 1.00 0.70 O ATOM 769 CB GLU A 48 -1.084 -12.680 -3.954 1.00 1.35 C ATOM 770 CG GLU A 48 -1.877 -12.998 -2.678 1.00 1.40 C ATOM 771 CD GLU A 48 -1.034 -12.945 -1.419 1.00 2.52 C ATOM 772 OE1 GLU A 48 0.049 -13.576 -1.398 1.00 3.33 O ATOM 773 OE2 GLU A 48 -1.413 -12.139 -0.539 1.00 3.59 O ATOM 0 H GLU A 48 0.989 -12.700 -2.597 1.00 0.84 H new ATOM 0 HA GLU A 48 0.157 -11.275 -4.914 1.00 0.88 H new ATOM 0 HB2 GLU A 48 -1.794 -12.499 -4.761 1.00 1.35 H new ATOM 0 HB3 GLU A 48 -0.508 -13.564 -4.228 1.00 1.35 H new ATOM 0 HG2 GLU A 48 -2.701 -12.291 -2.585 1.00 1.40 H new ATOM 0 HG3 GLU A 48 -2.318 -13.991 -2.770 1.00 1.40 H new ATOM 780 N ASN A 49 -0.786 -9.959 -2.057 1.00 0.79 N ATOM 781 CA ASN A 49 -1.228 -8.690 -1.501 1.00 0.72 C ATOM 782 C ASN A 49 -0.315 -7.565 -1.966 1.00 0.66 C ATOM 783 O ASN A 49 -0.817 -6.511 -2.311 1.00 0.68 O ATOM 784 CB ASN A 49 -1.341 -8.699 0.030 1.00 0.80 C ATOM 785 CG ASN A 49 -2.740 -9.097 0.488 1.00 1.06 C ATOM 786 OD1 ASN A 49 -3.401 -8.365 1.216 1.00 1.87 O ATOM 787 ND2 ASN A 49 -3.217 -10.244 0.035 1.00 0.99 N ATOM 0 H ASN A 49 -0.516 -10.652 -1.359 1.00 0.79 H new ATOM 0 HA ASN A 49 -2.237 -8.521 -1.877 1.00 0.72 H new ATOM 0 HB2 ASN A 49 -0.611 -9.393 0.445 1.00 0.80 H new ATOM 0 HB3 ASN A 49 -1.098 -7.710 0.419 1.00 0.80 H new ATOM 0 HD21 ASN A 49 -4.159 -10.541 0.290 1.00 0.99 H new ATOM 0 HD22 ASN A 49 -2.643 -10.832 -0.569 1.00 0.99 H new ATOM 794 N LEU A 50 1.005 -7.754 -1.989 1.00 0.63 N ATOM 795 CA LEU A 50 1.974 -6.756 -2.440 1.00 0.54 C ATOM 796 C LEU A 50 1.746 -6.411 -3.921 1.00 0.44 C ATOM 797 O LEU A 50 1.752 -5.237 -4.302 1.00 0.39 O ATOM 798 CB LEU A 50 3.401 -7.248 -2.142 1.00 0.50 C ATOM 799 CG LEU A 50 4.486 -6.199 -2.452 1.00 0.56 C ATOM 800 CD1 LEU A 50 4.331 -4.908 -1.637 1.00 1.62 C ATOM 801 CD2 LEU A 50 5.863 -6.804 -2.158 1.00 1.78 C ATOM 0 H LEU A 50 1.440 -8.626 -1.687 1.00 0.63 H new ATOM 0 HA LEU A 50 1.835 -5.826 -1.889 1.00 0.54 H new ATOM 0 HB2 LEU A 50 3.468 -7.530 -1.091 1.00 0.50 H new ATOM 0 HB3 LEU A 50 3.597 -8.147 -2.727 1.00 0.50 H new ATOM 0 HG LEU A 50 4.380 -5.932 -3.504 1.00 0.56 H new ATOM 0 HD11 LEU A 50 5.126 -4.212 -1.903 1.00 1.62 H new ATOM 0 HD12 LEU A 50 3.364 -4.454 -1.854 1.00 1.62 H new ATOM 0 HD13 LEU A 50 4.392 -5.139 -0.574 1.00 1.62 H new ATOM 0 HD21 LEU A 50 6.637 -6.068 -2.375 1.00 1.78 H new ATOM 0 HD22 LEU A 50 5.918 -7.090 -1.108 1.00 1.78 H new ATOM 0 HD23 LEU A 50 6.014 -7.685 -2.782 1.00 1.78 H new ATOM 813 N LEU A 51 1.485 -7.414 -4.763 1.00 0.47 N ATOM 814 CA LEU A 51 1.008 -7.166 -6.123 1.00 0.47 C ATOM 815 C LEU A 51 -0.275 -6.324 -6.073 1.00 0.40 C ATOM 816 O LEU A 51 -0.397 -5.299 -6.746 1.00 0.46 O ATOM 817 CB LEU A 51 0.774 -8.490 -6.875 1.00 0.59 C ATOM 818 CG LEU A 51 1.984 -9.029 -7.660 1.00 0.85 C ATOM 819 CD1 LEU A 51 2.328 -8.141 -8.862 1.00 2.69 C ATOM 820 CD2 LEU A 51 3.223 -9.251 -6.788 1.00 1.53 C ATOM 0 H LEU A 51 1.596 -8.400 -4.527 1.00 0.47 H new ATOM 0 HA LEU A 51 1.771 -6.612 -6.670 1.00 0.47 H new ATOM 0 HB2 LEU A 51 0.464 -9.247 -6.155 1.00 0.59 H new ATOM 0 HB3 LEU A 51 -0.055 -8.352 -7.569 1.00 0.59 H new ATOM 0 HG LEU A 51 1.675 -10.007 -8.029 1.00 0.85 H new ATOM 0 HD11 LEU A 51 3.187 -8.557 -9.388 1.00 2.69 H new ATOM 0 HD12 LEU A 51 1.474 -8.098 -9.539 1.00 2.69 H new ATOM 0 HD13 LEU A 51 2.567 -7.136 -8.515 1.00 2.69 H new ATOM 0 HD21 LEU A 51 4.038 -9.631 -7.404 1.00 1.53 H new ATOM 0 HD22 LEU A 51 3.522 -8.307 -6.333 1.00 1.53 H new ATOM 0 HD23 LEU A 51 2.992 -9.974 -6.005 1.00 1.53 H new ATOM 832 N ALA A 52 -1.246 -6.739 -5.259 1.00 0.40 N ATOM 833 CA ALA A 52 -2.525 -6.058 -5.160 1.00 0.43 C ATOM 834 C ALA A 52 -2.381 -4.614 -4.650 1.00 0.45 C ATOM 835 O ALA A 52 -3.119 -3.745 -5.125 1.00 0.62 O ATOM 836 CB ALA A 52 -3.500 -6.898 -4.333 1.00 0.60 C ATOM 0 H ALA A 52 -1.163 -7.555 -4.653 1.00 0.40 H new ATOM 0 HA ALA A 52 -2.945 -5.959 -6.161 1.00 0.43 H new ATOM 0 HB1 ALA A 52 -4.457 -6.381 -4.263 1.00 0.60 H new ATOM 0 HB2 ALA A 52 -3.645 -7.866 -4.813 1.00 0.60 H new ATOM 0 HB3 ALA A 52 -3.094 -7.047 -3.332 1.00 0.60 H new ATOM 842 N LEU A 53 -1.450 -4.366 -3.719 1.00 0.41 N ATOM 843 CA LEU A 53 -1.038 -3.069 -3.197 1.00 0.48 C ATOM 844 C LEU A 53 -0.545 -2.254 -4.375 1.00 0.48 C ATOM 845 O LEU A 53 -1.124 -1.225 -4.703 1.00 0.61 O ATOM 846 CB LEU A 53 0.144 -3.196 -2.207 1.00 0.46 C ATOM 847 CG LEU A 53 -0.017 -3.112 -0.698 1.00 0.70 C ATOM 848 CD1 LEU A 53 -0.860 -1.907 -0.271 1.00 1.73 C ATOM 849 CD2 LEU A 53 -0.429 -4.460 -0.139 1.00 2.83 C ATOM 0 H LEU A 53 -0.930 -5.128 -3.283 1.00 0.41 H new ATOM 0 HA LEU A 53 -1.882 -2.615 -2.678 1.00 0.48 H new ATOM 0 HB2 LEU A 53 0.616 -4.157 -2.413 1.00 0.46 H new ATOM 0 HB3 LEU A 53 0.861 -2.423 -2.483 1.00 0.46 H new ATOM 0 HG LEU A 53 0.946 -2.900 -0.234 1.00 0.70 H new ATOM 0 HD11 LEU A 53 -0.947 -1.890 0.815 1.00 1.73 H new ATOM 0 HD12 LEU A 53 -0.381 -0.989 -0.611 1.00 1.73 H new ATOM 0 HD13 LEU A 53 -1.853 -1.983 -0.713 1.00 1.73 H new ATOM 0 HD21 LEU A 53 -0.541 -4.386 0.943 1.00 2.83 H new ATOM 0 HD22 LEU A 53 -1.378 -4.763 -0.582 1.00 2.83 H new ATOM 0 HD23 LEU A 53 0.335 -5.201 -0.375 1.00 2.83 H new ATOM 861 N SER A 54 0.550 -2.708 -4.985 1.00 0.40 N ATOM 862 CA SER A 54 1.247 -1.944 -5.999 1.00 0.52 C ATOM 863 C SER A 54 0.304 -1.577 -7.138 1.00 0.51 C ATOM 864 O SER A 54 0.227 -0.406 -7.515 1.00 0.71 O ATOM 865 CB SER A 54 2.495 -2.691 -6.466 1.00 0.61 C ATOM 866 OG SER A 54 2.215 -4.036 -6.791 1.00 1.44 O ATOM 0 H SER A 54 0.972 -3.615 -4.785 1.00 0.40 H new ATOM 0 HA SER A 54 1.591 -1.003 -5.570 1.00 0.52 H new ATOM 0 HB2 SER A 54 2.915 -2.187 -7.337 1.00 0.61 H new ATOM 0 HB3 SER A 54 3.252 -2.657 -5.683 1.00 0.61 H new ATOM 0 HG SER A 54 2.181 -4.571 -5.970 1.00 1.44 H new ATOM 872 N LYS A 55 -0.474 -2.547 -7.627 1.00 0.38 N ATOM 873 CA LYS A 55 -1.443 -2.264 -8.670 1.00 0.40 C ATOM 874 C LYS A 55 -2.508 -1.290 -8.151 1.00 0.43 C ATOM 875 O LYS A 55 -2.835 -0.337 -8.854 1.00 0.58 O ATOM 876 CB LYS A 55 -1.980 -3.557 -9.310 1.00 0.60 C ATOM 877 CG LYS A 55 -3.060 -4.271 -8.490 1.00 1.62 C ATOM 878 CD LYS A 55 -4.485 -3.882 -8.936 1.00 2.77 C ATOM 879 CE LYS A 55 -5.518 -3.604 -7.828 1.00 4.75 C ATOM 880 NZ LYS A 55 -5.358 -4.428 -6.614 1.00 5.51 N ATOM 0 H LYS A 55 -0.448 -3.519 -7.318 1.00 0.38 H new ATOM 0 HA LYS A 55 -0.958 -1.748 -9.498 1.00 0.40 H new ATOM 0 HB2 LYS A 55 -2.386 -3.319 -10.293 1.00 0.60 H new ATOM 0 HB3 LYS A 55 -1.147 -4.243 -9.466 1.00 0.60 H new ATOM 0 HG2 LYS A 55 -2.933 -5.349 -8.586 1.00 1.62 H new ATOM 0 HG3 LYS A 55 -2.933 -4.028 -7.435 1.00 1.62 H new ATOM 0 HD2 LYS A 55 -4.412 -2.992 -9.561 1.00 2.77 H new ATOM 0 HD3 LYS A 55 -4.872 -4.683 -9.566 1.00 2.77 H new ATOM 0 HE2 LYS A 55 -5.456 -2.553 -7.548 1.00 4.75 H new ATOM 0 HE3 LYS A 55 -6.517 -3.767 -8.232 1.00 4.75 H new ATOM 0 HZ1 LYS A 55 -6.239 -4.407 -6.062 1.00 5.51 H new ATOM 0 HZ2 LYS A 55 -5.143 -5.409 -6.886 1.00 5.51 H new ATOM 0 HZ3 LYS A 55 -4.579 -4.050 -6.038 1.00 5.51 H new ATOM 894 N ALA A 56 -3.024 -1.456 -6.919 1.00 0.45 N ATOM 895 CA ALA A 56 -3.997 -0.491 -6.404 1.00 0.56 C ATOM 896 C ALA A 56 -3.406 0.904 -6.190 1.00 0.70 C ATOM 897 O ALA A 56 -4.113 1.908 -6.230 1.00 0.95 O ATOM 898 CB ALA A 56 -4.634 -1.018 -5.126 1.00 0.74 C ATOM 0 H ALA A 56 -2.791 -2.221 -6.286 1.00 0.45 H new ATOM 0 HA ALA A 56 -4.766 -0.377 -7.168 1.00 0.56 H new ATOM 0 HB1 ALA A 56 -5.356 -0.291 -4.753 1.00 0.74 H new ATOM 0 HB2 ALA A 56 -5.142 -1.960 -5.334 1.00 0.74 H new ATOM 0 HB3 ALA A 56 -3.861 -1.181 -4.375 1.00 0.74 H new ATOM 904 N LEU A 57 -2.098 0.953 -5.976 1.00 0.62 N ATOM 905 CA LEU A 57 -1.291 2.160 -5.915 1.00 0.65 C ATOM 906 C LEU A 57 -0.673 2.458 -7.282 1.00 0.68 C ATOM 907 O LEU A 57 0.347 3.143 -7.339 1.00 0.80 O ATOM 908 CB LEU A 57 -0.199 2.008 -4.841 1.00 0.65 C ATOM 909 CG LEU A 57 -0.743 1.963 -3.408 1.00 0.68 C ATOM 910 CD1 LEU A 57 0.388 1.577 -2.451 1.00 0.88 C ATOM 911 CD2 LEU A 57 -1.318 3.320 -2.980 1.00 0.90 C ATOM 0 H LEU A 57 -1.545 0.108 -5.833 1.00 0.62 H new ATOM 0 HA LEU A 57 -1.930 3.000 -5.643 1.00 0.65 H new ATOM 0 HB2 LEU A 57 0.364 1.095 -5.035 1.00 0.65 H new ATOM 0 HB3 LEU A 57 0.501 2.839 -4.928 1.00 0.65 H new ATOM 0 HG LEU A 57 -1.545 1.225 -3.374 1.00 0.68 H new ATOM 0 HD11 LEU A 57 0.006 1.544 -1.431 1.00 0.88 H new ATOM 0 HD12 LEU A 57 0.778 0.596 -2.725 1.00 0.88 H new ATOM 0 HD13 LEU A 57 1.187 2.316 -2.515 1.00 0.88 H new ATOM 0 HD21 LEU A 57 -1.694 3.250 -1.959 1.00 0.90 H new ATOM 0 HD22 LEU A 57 -0.536 4.078 -3.028 1.00 0.90 H new ATOM 0 HD23 LEU A 57 -2.133 3.597 -3.649 1.00 0.90 H new ATOM 923 N GLN A 58 -1.275 1.984 -8.380 1.00 0.82 N ATOM 924 CA GLN A 58 -0.941 2.371 -9.743 1.00 0.99 C ATOM 925 C GLN A 58 0.574 2.348 -9.998 1.00 0.96 C ATOM 926 O GLN A 58 1.128 3.318 -10.524 1.00 1.05 O ATOM 927 CB GLN A 58 -1.549 3.757 -10.033 1.00 1.17 C ATOM 928 CG GLN A 58 -3.008 3.906 -9.568 1.00 1.49 C ATOM 929 CD GLN A 58 -3.942 2.914 -10.245 1.00 1.86 C ATOM 930 OE1 GLN A 58 -4.606 2.117 -9.593 1.00 3.36 O ATOM 931 NE2 GLN A 58 -4.003 2.972 -11.570 1.00 2.62 N ATOM 0 H GLN A 58 -2.030 1.300 -8.335 1.00 0.82 H new ATOM 0 HA GLN A 58 -1.368 1.641 -10.430 1.00 0.99 H new ATOM 0 HB2 GLN A 58 -0.942 4.519 -9.544 1.00 1.17 H new ATOM 0 HB3 GLN A 58 -1.498 3.949 -11.105 1.00 1.17 H new ATOM 0 HG2 GLN A 58 -3.057 3.767 -8.488 1.00 1.49 H new ATOM 0 HG3 GLN A 58 -3.350 4.920 -9.775 1.00 1.49 H new ATOM 0 HE21 GLN A 58 -3.434 3.650 -12.078 1.00 2.62 H new ATOM 0 HE22 GLN A 58 -4.619 2.339 -12.080 1.00 2.62 H new ATOM 940 N CYS A 59 1.253 1.282 -9.566 1.00 0.91 N ATOM 941 CA CYS A 59 2.703 1.131 -9.660 1.00 0.91 C ATOM 942 C CYS A 59 3.072 -0.352 -9.635 1.00 0.89 C ATOM 943 O CYS A 59 2.201 -1.213 -9.517 1.00 0.89 O ATOM 944 CB CYS A 59 3.418 1.882 -8.525 1.00 0.91 C ATOM 945 SG CYS A 59 3.045 1.089 -6.947 1.00 1.01 S ATOM 0 H CYS A 59 0.796 0.481 -9.130 1.00 0.91 H new ATOM 0 HA CYS A 59 3.032 1.567 -10.603 1.00 0.91 H new ATOM 0 HB2 CYS A 59 4.494 1.884 -8.698 1.00 0.91 H new ATOM 0 HB3 CYS A 59 3.097 2.923 -8.505 1.00 0.91 H new ATOM 0 HG CYS A 59 1.889 0.499 -7.020 1.00 1.01 H new ATOM 951 N SER A 60 4.362 -0.642 -9.790 1.00 0.91 N ATOM 952 CA SER A 60 4.946 -1.968 -9.867 1.00 0.88 C ATOM 953 C SER A 60 5.374 -2.450 -8.468 1.00 0.76 C ATOM 954 O SER A 60 5.570 -1.630 -7.569 1.00 0.81 O ATOM 955 CB SER A 60 6.092 -1.825 -10.872 1.00 1.07 C ATOM 956 OG SER A 60 6.817 -0.639 -10.595 1.00 1.20 O ATOM 0 H SER A 60 5.066 0.092 -9.869 1.00 0.91 H new ATOM 0 HA SER A 60 4.253 -2.739 -10.205 1.00 0.88 H new ATOM 0 HB2 SER A 60 6.752 -2.690 -10.812 1.00 1.07 H new ATOM 0 HB3 SER A 60 5.698 -1.794 -11.888 1.00 1.07 H new ATOM 0 HG SER A 60 7.564 -0.845 -9.995 1.00 1.20 H new ATOM 962 N PRO A 61 5.440 -3.772 -8.230 1.00 0.70 N ATOM 963 CA PRO A 61 5.683 -4.332 -6.906 1.00 0.70 C ATOM 964 C PRO A 61 7.060 -3.935 -6.380 1.00 0.76 C ATOM 965 O PRO A 61 7.186 -3.498 -5.237 1.00 0.83 O ATOM 966 CB PRO A 61 5.521 -5.848 -7.056 1.00 0.71 C ATOM 967 CG PRO A 61 5.784 -6.102 -8.541 1.00 0.72 C ATOM 968 CD PRO A 61 5.246 -4.835 -9.205 1.00 0.71 C ATOM 0 HA PRO A 61 4.980 -3.946 -6.168 1.00 0.70 H new ATOM 0 HB2 PRO A 61 6.228 -6.389 -6.427 1.00 0.71 H new ATOM 0 HB3 PRO A 61 4.522 -6.173 -6.766 1.00 0.71 H new ATOM 0 HG2 PRO A 61 6.845 -6.245 -8.745 1.00 0.72 H new ATOM 0 HG3 PRO A 61 5.268 -6.994 -8.896 1.00 0.72 H new ATOM 0 HD2 PRO A 61 5.780 -4.620 -10.131 1.00 0.71 H new ATOM 0 HD3 PRO A 61 4.192 -4.944 -9.462 1.00 0.71 H new ATOM 976 N ASP A 62 8.072 -4.073 -7.236 1.00 0.80 N ATOM 977 CA ASP A 62 9.468 -3.679 -7.026 1.00 0.95 C ATOM 978 C ASP A 62 9.544 -2.370 -6.239 1.00 0.98 C ATOM 979 O ASP A 62 10.184 -2.306 -5.189 1.00 1.20 O ATOM 980 CB ASP A 62 10.155 -3.464 -8.386 1.00 1.20 C ATOM 981 CG ASP A 62 9.146 -3.015 -9.423 1.00 2.12 C ATOM 982 OD1 ASP A 62 8.871 -1.795 -9.450 1.00 2.77 O ATOM 983 OD2 ASP A 62 8.513 -3.918 -10.009 1.00 3.49 O ATOM 0 H ASP A 62 7.931 -4.490 -8.156 1.00 0.80 H new ATOM 0 HA ASP A 62 9.966 -4.472 -6.467 1.00 0.95 H new ATOM 0 HB2 ASP A 62 10.943 -2.717 -8.289 1.00 1.20 H new ATOM 0 HB3 ASP A 62 10.632 -4.389 -8.710 1.00 1.20 H new ATOM 988 N TYR A 63 8.880 -1.330 -6.753 1.00 0.86 N ATOM 989 CA TYR A 63 8.904 0.007 -6.188 1.00 0.87 C ATOM 990 C TYR A 63 8.592 -0.002 -4.687 1.00 0.94 C ATOM 991 O TYR A 63 9.142 0.791 -3.922 1.00 1.15 O ATOM 992 CB TYR A 63 7.951 0.933 -6.961 1.00 0.92 C ATOM 993 CG TYR A 63 7.823 2.306 -6.329 1.00 0.96 C ATOM 994 CD1 TYR A 63 8.975 3.098 -6.174 1.00 2.14 C ATOM 995 CD2 TYR A 63 6.672 2.607 -5.578 1.00 1.86 C ATOM 996 CE1 TYR A 63 9.035 4.048 -5.142 1.00 2.44 C ATOM 997 CE2 TYR A 63 6.754 3.511 -4.507 1.00 2.06 C ATOM 998 CZ TYR A 63 7.958 4.181 -4.252 1.00 1.78 C ATOM 999 OH TYR A 63 8.071 4.966 -3.143 1.00 2.55 O ATOM 0 H TYR A 63 8.302 -1.404 -7.590 1.00 0.86 H new ATOM 0 HA TYR A 63 9.916 0.398 -6.293 1.00 0.87 H new ATOM 0 HB2 TYR A 63 8.309 1.041 -7.985 1.00 0.92 H new ATOM 0 HB3 TYR A 63 6.966 0.470 -7.015 1.00 0.92 H new ATOM 0 HD1 TYR A 63 9.811 2.976 -6.847 1.00 2.14 H new ATOM 0 HD2 TYR A 63 5.728 2.144 -5.825 1.00 1.86 H new ATOM 0 HE1 TYR A 63 9.908 4.675 -5.033 1.00 2.44 H new ATOM 0 HE2 TYR A 63 5.892 3.689 -3.882 1.00 2.06 H new ATOM 0 HH TYR A 63 7.230 4.944 -2.640 1.00 2.55 H new ATOM 1009 N LEU A 64 7.666 -0.863 -4.273 1.00 0.90 N ATOM 1010 CA LEU A 64 7.280 -1.018 -2.876 1.00 1.06 C ATOM 1011 C LEU A 64 8.012 -2.149 -2.160 1.00 1.33 C ATOM 1012 O LEU A 64 8.062 -2.160 -0.934 1.00 1.76 O ATOM 1013 CB LEU A 64 5.765 -1.168 -2.784 1.00 1.23 C ATOM 1014 CG LEU A 64 5.106 0.129 -3.274 1.00 1.17 C ATOM 1015 CD1 LEU A 64 3.656 -0.148 -3.667 1.00 1.60 C ATOM 1016 CD2 LEU A 64 5.123 1.236 -2.215 1.00 1.36 C ATOM 0 H LEU A 64 7.157 -1.479 -4.907 1.00 0.90 H new ATOM 0 HA LEU A 64 7.586 -0.115 -2.348 1.00 1.06 H new ATOM 0 HB2 LEU A 64 5.432 -2.012 -3.389 1.00 1.23 H new ATOM 0 HB3 LEU A 64 5.469 -1.376 -1.756 1.00 1.23 H new ATOM 0 HG LEU A 64 5.685 0.474 -4.131 1.00 1.17 H new ATOM 0 HD11 LEU A 64 3.191 0.774 -4.014 1.00 1.60 H new ATOM 0 HD12 LEU A 64 3.631 -0.890 -4.465 1.00 1.60 H new ATOM 0 HD13 LEU A 64 3.111 -0.526 -2.802 1.00 1.60 H new ATOM 0 HD21 LEU A 64 4.644 2.130 -2.615 1.00 1.36 H new ATOM 0 HD22 LEU A 64 4.583 0.901 -1.330 1.00 1.36 H new ATOM 0 HD23 LEU A 64 6.154 1.466 -1.946 1.00 1.36 H new ATOM 1028 N LEU A 65 8.579 -3.104 -2.893 1.00 1.24 N ATOM 1029 CA LEU A 65 9.488 -4.081 -2.314 1.00 1.43 C ATOM 1030 C LEU A 65 10.701 -3.332 -1.754 1.00 1.70 C ATOM 1031 O LEU A 65 11.025 -3.462 -0.569 1.00 2.11 O ATOM 1032 CB LEU A 65 9.856 -5.130 -3.378 1.00 1.33 C ATOM 1033 CG LEU A 65 10.633 -6.371 -2.900 1.00 1.35 C ATOM 1034 CD1 LEU A 65 12.095 -6.078 -2.542 1.00 2.91 C ATOM 1035 CD2 LEU A 65 9.938 -7.096 -1.741 1.00 1.80 C ATOM 0 H LEU A 65 8.422 -3.219 -3.894 1.00 1.24 H new ATOM 0 HA LEU A 65 9.026 -4.626 -1.491 1.00 1.43 H new ATOM 0 HB2 LEU A 65 8.935 -5.469 -3.851 1.00 1.33 H new ATOM 0 HB3 LEU A 65 10.448 -4.637 -4.149 1.00 1.33 H new ATOM 0 HG LEU A 65 10.638 -7.037 -3.763 1.00 1.35 H new ATOM 0 HD11 LEU A 65 12.580 -6.997 -2.214 1.00 2.91 H new ATOM 0 HD12 LEU A 65 12.613 -5.687 -3.418 1.00 2.91 H new ATOM 0 HD13 LEU A 65 12.132 -5.341 -1.740 1.00 2.91 H new ATOM 0 HD21 LEU A 65 10.531 -7.962 -1.446 1.00 1.80 H new ATOM 0 HD22 LEU A 65 9.840 -6.417 -0.894 1.00 1.80 H new ATOM 0 HD23 LEU A 65 8.948 -7.425 -2.059 1.00 1.80 H new ATOM 1047 N LYS A 66 11.346 -2.516 -2.594 1.00 1.60 N ATOM 1048 CA LYS A 66 12.517 -1.729 -2.248 1.00 1.97 C ATOM 1049 C LYS A 66 12.756 -0.715 -3.368 1.00 1.66 C ATOM 1050 O LYS A 66 13.773 -0.770 -4.056 1.00 2.59 O ATOM 1051 CB LYS A 66 13.740 -2.637 -1.993 1.00 3.07 C ATOM 1052 CG LYS A 66 15.014 -1.892 -1.541 1.00 4.17 C ATOM 1053 CD LYS A 66 14.789 -0.858 -0.424 1.00 6.01 C ATOM 1054 CE LYS A 66 14.205 -1.467 0.859 1.00 7.83 C ATOM 1055 NZ LYS A 66 15.231 -2.171 1.649 1.00 8.96 N ATOM 0 H LYS A 66 11.052 -2.386 -3.562 1.00 1.60 H new ATOM 0 HA LYS A 66 12.353 -1.189 -1.316 1.00 1.97 H new ATOM 0 HB2 LYS A 66 13.477 -3.373 -1.233 1.00 3.07 H new ATOM 0 HB3 LYS A 66 13.963 -3.188 -2.907 1.00 3.07 H new ATOM 0 HG2 LYS A 66 15.745 -2.624 -1.198 1.00 4.17 H new ATOM 0 HG3 LYS A 66 15.449 -1.387 -2.403 1.00 4.17 H new ATOM 0 HD2 LYS A 66 15.737 -0.375 -0.189 1.00 6.01 H new ATOM 0 HD3 LYS A 66 14.117 -0.081 -0.788 1.00 6.01 H new ATOM 0 HE2 LYS A 66 13.758 -0.678 1.465 1.00 7.83 H new ATOM 0 HE3 LYS A 66 13.406 -2.162 0.600 1.00 7.83 H new ATOM 0 HZ1 LYS A 66 14.769 -2.800 2.336 1.00 8.96 H new ATOM 0 HZ2 LYS A 66 15.833 -2.734 1.014 1.00 8.96 H new ATOM 0 HZ3 LYS A 66 15.817 -1.476 2.155 1.00 8.96 H new ATOM 1069 N GLY A 67 11.816 0.212 -3.547 1.00 1.44 N ATOM 1070 CA GLY A 67 12.004 1.368 -4.425 1.00 2.28 C ATOM 1071 C GLY A 67 11.989 2.637 -3.601 1.00 1.45 C ATOM 1072 O GLY A 67 12.972 3.372 -3.563 1.00 1.84 O ATOM 0 H GLY A 67 10.905 0.184 -3.089 1.00 1.44 H new ATOM 0 HA2 GLY A 67 12.949 1.281 -4.961 1.00 2.28 H new ATOM 0 HA3 GLY A 67 11.214 1.400 -5.176 1.00 2.28 H new ATOM 1076 N ASP A 68 10.873 2.839 -2.904 1.00 1.71 N ATOM 1077 CA ASP A 68 10.866 3.594 -1.656 1.00 3.36 C ATOM 1078 C ASP A 68 11.401 5.015 -1.849 1.00 3.82 C ATOM 1079 O ASP A 68 12.404 5.384 -1.246 1.00 4.96 O ATOM 1080 CB ASP A 68 11.704 2.856 -0.588 1.00 4.83 C ATOM 1081 CG ASP A 68 11.428 1.373 -0.422 1.00 6.34 C ATOM 1082 OD1 ASP A 68 10.558 0.812 -1.124 1.00 6.68 O ATOM 1083 OD2 ASP A 68 12.062 0.759 0.460 1.00 7.80 O ATOM 0 H ASP A 68 9.958 2.488 -3.186 1.00 1.71 H new ATOM 0 HA ASP A 68 9.832 3.671 -1.321 1.00 3.36 H new ATOM 0 HB2 ASP A 68 12.758 2.982 -0.834 1.00 4.83 H new ATOM 0 HB3 ASP A 68 11.540 3.344 0.373 1.00 4.83 H new ATOM 1088 N LEU A 69 10.717 5.848 -2.639 1.00 3.89 N ATOM 1089 CA LEU A 69 11.281 7.095 -3.165 1.00 4.69 C ATOM 1090 C LEU A 69 11.567 8.188 -2.119 1.00 5.80 C ATOM 1091 O LEU A 69 11.832 9.334 -2.480 1.00 6.47 O ATOM 1092 CB LEU A 69 10.412 7.621 -4.320 1.00 5.38 C ATOM 1093 CG LEU A 69 8.982 8.057 -3.935 1.00 6.99 C ATOM 1094 CD1 LEU A 69 8.907 9.518 -3.468 1.00 8.76 C ATOM 1095 CD2 LEU A 69 8.073 7.890 -5.157 1.00 7.09 C ATOM 0 H LEU A 69 9.755 5.677 -2.932 1.00 3.89 H new ATOM 0 HA LEU A 69 12.272 6.834 -3.537 1.00 4.69 H new ATOM 0 HB2 LEU A 69 10.921 8.470 -4.776 1.00 5.38 H new ATOM 0 HB3 LEU A 69 10.343 6.844 -5.082 1.00 5.38 H new ATOM 0 HG LEU A 69 8.664 7.430 -3.103 1.00 6.99 H new ATOM 0 HD11 LEU A 69 7.877 9.766 -3.211 1.00 8.76 H new ATOM 0 HD12 LEU A 69 9.542 9.653 -2.592 1.00 8.76 H new ATOM 0 HD13 LEU A 69 9.249 10.174 -4.269 1.00 8.76 H new ATOM 0 HD21 LEU A 69 7.058 8.194 -4.900 1.00 7.09 H new ATOM 0 HD22 LEU A 69 8.443 8.511 -5.973 1.00 7.09 H new ATOM 0 HD23 LEU A 69 8.070 6.845 -5.469 1.00 7.09 H new ATOM 1107 N SER A 70 11.482 7.876 -0.824 1.00 6.52 N ATOM 1108 CA SER A 70 11.602 8.851 0.247 1.00 8.13 C ATOM 1109 C SER A 70 13.041 9.373 0.311 1.00 8.63 C ATOM 1110 O SER A 70 13.904 8.744 0.918 1.00 9.32 O ATOM 1111 CB SER A 70 11.135 8.227 1.574 1.00 9.45 C ATOM 1112 OG SER A 70 10.540 9.207 2.403 1.00 10.62 O ATOM 0 H SER A 70 11.326 6.924 -0.492 1.00 6.52 H new ATOM 0 HA SER A 70 10.957 9.708 0.052 1.00 8.13 H new ATOM 0 HB2 SER A 70 10.420 7.429 1.375 1.00 9.45 H new ATOM 0 HB3 SER A 70 11.983 7.775 2.088 1.00 9.45 H new ATOM 0 HG SER A 70 10.988 10.068 2.266 1.00 10.62 H new ATOM 1118 N GLN A 71 13.292 10.522 -0.327 1.00 8.76 N ATOM 1119 CA GLN A 71 14.549 11.261 -0.300 1.00 9.66 C ATOM 1120 C GLN A 71 15.689 10.472 -0.965 1.00 9.62 C ATOM 1121 O GLN A 71 16.865 10.772 -0.756 1.00 10.82 O ATOM 1122 CB GLN A 71 14.906 11.686 1.143 1.00 11.38 C ATOM 1123 CG GLN A 71 14.000 12.735 1.813 1.00 12.27 C ATOM 1124 CD GLN A 71 12.507 12.471 1.662 1.00 12.20 C ATOM 1125 OE1 GLN A 71 11.967 11.553 2.272 1.00 12.54 O ATOM 1126 NE2 GLN A 71 11.821 13.266 0.845 1.00 12.21 N ATOM 0 H GLN A 71 12.586 10.980 -0.903 1.00 8.76 H new ATOM 0 HA GLN A 71 14.414 12.169 -0.888 1.00 9.66 H new ATOM 0 HB2 GLN A 71 14.907 10.793 1.768 1.00 11.38 H new ATOM 0 HB3 GLN A 71 15.925 12.073 1.139 1.00 11.38 H new ATOM 0 HG2 GLN A 71 14.242 12.780 2.875 1.00 12.27 H new ATOM 0 HG3 GLN A 71 14.227 13.714 1.392 1.00 12.27 H new ATOM 0 HE21 GLN A 71 12.296 14.021 0.351 1.00 12.21 H new ATOM 0 HE22 GLN A 71 10.820 13.120 0.713 1.00 12.21 H new ATOM 1135 N THR A 72 15.369 9.473 -1.790 1.00 8.69 N ATOM 1136 CA THR A 72 16.370 8.623 -2.414 1.00 9.31 C ATOM 1137 C THR A 72 16.966 9.330 -3.628 1.00 9.21 C ATOM 1138 O THR A 72 16.665 8.981 -4.772 1.00 8.67 O ATOM 1139 CB THR A 72 15.736 7.303 -2.825 1.00 9.44 C ATOM 1140 OG1 THR A 72 14.610 7.566 -3.636 1.00 8.72 O ATOM 1141 CG2 THR A 72 15.320 6.458 -1.620 1.00 10.50 C ATOM 0 H THR A 72 14.409 9.235 -2.040 1.00 8.69 H new ATOM 0 HA THR A 72 17.170 8.422 -1.702 1.00 9.31 H new ATOM 0 HB THR A 72 16.481 6.730 -3.377 1.00 9.44 H new ATOM 0 HG1 THR A 72 14.887 8.077 -4.425 1.00 8.72 H new ATOM 0 HG21 THR A 72 14.873 5.526 -1.966 1.00 10.50 H new ATOM 0 HG22 THR A 72 16.197 6.236 -1.011 1.00 10.50 H new ATOM 0 HG23 THR A 72 14.594 7.009 -1.023 1.00 10.50 H new ATOM 1149 N ASN A 73 17.803 10.324 -3.349 1.00 10.26 N ATOM 1150 CA ASN A 73 18.137 11.439 -4.228 1.00 10.81 C ATOM 1151 C ASN A 73 16.936 12.379 -4.258 1.00 10.76 C ATOM 1152 O ASN A 73 15.799 11.938 -4.110 1.00 10.77 O ATOM 1153 CB ASN A 73 18.544 11.037 -5.657 1.00 11.04 C ATOM 1154 CG ASN A 73 19.647 9.985 -5.704 1.00 12.18 C ATOM 1155 OD1 ASN A 73 20.828 10.313 -5.744 1.00 13.22 O ATOM 1156 ND2 ASN A 73 19.267 8.712 -5.717 1.00 12.38 N ATOM 0 H ASN A 73 18.293 10.376 -2.456 1.00 10.26 H new ATOM 0 HA ASN A 73 19.025 11.922 -3.820 1.00 10.81 H new ATOM 0 HB2 ASN A 73 17.668 10.657 -6.182 1.00 11.04 H new ATOM 0 HB3 ASN A 73 18.877 11.925 -6.194 1.00 11.04 H new ATOM 0 HD21 ASN A 73 19.967 7.971 -5.761 1.00 12.38 H new ATOM 0 HD22 ASN A 73 18.275 8.475 -5.683 1.00 12.38 H new ATOM 1163 N VAL A 74 17.198 13.676 -4.427 1.00 11.11 N ATOM 1164 CA VAL A 74 16.176 14.719 -4.410 1.00 11.63 C ATOM 1165 C VAL A 74 15.463 14.675 -3.055 1.00 12.15 C ATOM 1166 O VAL A 74 14.335 14.200 -2.936 1.00 11.94 O ATOM 1167 CB VAL A 74 15.222 14.595 -5.619 1.00 11.19 C ATOM 1168 CG1 VAL A 74 14.246 15.779 -5.675 1.00 11.97 C ATOM 1169 CG2 VAL A 74 16.012 14.557 -6.935 1.00 11.51 C ATOM 0 H VAL A 74 18.140 14.035 -4.582 1.00 11.11 H new ATOM 0 HA VAL A 74 16.634 15.702 -4.518 1.00 11.63 H new ATOM 0 HB VAL A 74 14.665 13.667 -5.494 1.00 11.19 H new ATOM 0 HG11 VAL A 74 13.586 15.666 -6.535 1.00 11.97 H new ATOM 0 HG12 VAL A 74 13.651 15.803 -4.762 1.00 11.97 H new ATOM 0 HG13 VAL A 74 14.807 16.709 -5.767 1.00 11.97 H new ATOM 0 HG21 VAL A 74 15.320 14.469 -7.772 1.00 11.51 H new ATOM 0 HG22 VAL A 74 16.592 15.474 -7.038 1.00 11.51 H new ATOM 0 HG23 VAL A 74 16.686 13.700 -6.930 1.00 11.51 H new ATOM 1179 N ALA A 75 16.157 15.141 -2.010 1.00 13.18 N ATOM 1180 CA ALA A 75 15.589 15.202 -0.669 1.00 14.16 C ATOM 1181 C ALA A 75 14.260 15.949 -0.682 1.00 14.41 C ATOM 1182 O ALA A 75 13.236 15.499 -0.166 1.00 14.77 O ATOM 1183 CB ALA A 75 16.592 15.813 0.313 1.00 15.57 C ATOM 0 H ALA A 75 17.116 15.481 -2.074 1.00 13.18 H new ATOM 0 HA ALA A 75 15.382 14.188 -0.326 1.00 14.16 H new ATOM 0 HB1 ALA A 75 16.150 15.850 1.309 1.00 15.57 H new ATOM 0 HB2 ALA A 75 17.494 15.202 0.339 1.00 15.57 H new ATOM 0 HB3 ALA A 75 16.847 16.823 -0.009 1.00 15.57 H new ATOM 1189 N TYR A 76 14.346 17.076 -1.357 1.00 14.53 N ATOM 1190 CA TYR A 76 13.302 17.762 -2.080 1.00 14.83 C ATOM 1191 C TYR A 76 13.988 18.276 -3.349 1.00 15.47 C ATOM 1192 O TYR A 76 13.284 18.621 -4.294 1.00 15.74 O ATOM 1193 CB TYR A 76 12.723 18.890 -1.219 1.00 15.74 C ATOM 1194 CG TYR A 76 11.570 19.632 -1.865 1.00 15.90 C ATOM 1195 CD1 TYR A 76 10.283 19.065 -1.863 1.00 15.94 C ATOM 1196 CD2 TYR A 76 11.794 20.856 -2.522 1.00 16.33 C ATOM 1197 CE1 TYR A 76 9.219 19.726 -2.502 1.00 16.45 C ATOM 1198 CE2 TYR A 76 10.728 21.522 -3.152 1.00 16.82 C ATOM 1199 CZ TYR A 76 9.446 20.951 -3.152 1.00 16.90 C ATOM 1200 OH TYR A 76 8.419 21.596 -3.776 1.00 17.71 O ATOM 1201 OXT TYR A 76 15.204 18.074 -3.451 1.00 15.82 O ATOM 0 H TYR A 76 15.231 17.579 -1.417 1.00 14.53 H new ATOM 0 HA TYR A 76 12.454 17.125 -2.330 1.00 14.83 H new ATOM 0 HB2 TYR A 76 12.386 18.472 -0.270 1.00 15.74 H new ATOM 0 HB3 TYR A 76 13.516 19.602 -0.990 1.00 15.74 H new ATOM 0 HD1 TYR A 76 10.111 18.120 -1.370 1.00 15.94 H new ATOM 0 HD2 TYR A 76 12.785 21.284 -2.542 1.00 16.33 H new ATOM 0 HE1 TYR A 76 8.230 19.293 -2.493 1.00 16.45 H new ATOM 0 HE2 TYR A 76 10.896 22.473 -3.636 1.00 16.82 H new ATOM 0 HH TYR A 76 8.749 22.429 -4.173 1.00 17.71 H new TER 1211 TYR A 76