USER MOD reduce.3.24.130724 H: found=0, std=0, add=554, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 554 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 23 LYS NZ :NH3+ -168:sc= -0.333 (180deg=-0.454) USER MOD Set 1.2: A 79 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 59 ASN : amide:sc= -1.02! C(o=-1.4!,f=-11!) USER MOD Set 2.2: A 61 CYS SG : rot 93:sc= -0.374! USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0.0424 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 70:sc= 1.27 USER MOD Single : A 15 MET CE :methyl -171:sc= -0.777 (180deg=-1.07) USER MOD Single : A 18 GLN : amide:sc= 0 K(o=0,f=-0.74) USER MOD Single : A 19 ASN :FLIP amide:sc= -0.323 F(o=-2.4!,f=-0.32) USER MOD Single : A 24 LYS NZ :NH3+ 163:sc=-0.00946 (180deg=-0.192) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0.327 USER MOD Single : A 28 ASN : amide:sc= -0.0289 K(o=-0.029,f=-1.7!) USER MOD Single : A 31 TYR OH : rot -25:sc= -0.427 USER MOD Single : A 32 GLN : amide:sc= -0.0244 K(o=-0.024,f=-1.7!) USER MOD Single : A 35 MET CE :methyl -173:sc= -0.265 (180deg=-0.402) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 ASN : amide:sc= 0 X(o=0,f=-0.36) USER MOD Single : A 45 LYS NZ :NH3+ -164:sc=-0.00558 (180deg=-0.224) USER MOD Single : A 46 GLN : amide:sc=-0.00459 K(o=-0.0046,f=-1.6!) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=-0.34) USER MOD Single : A 50 ASN : amide:sc= -0.0294 K(o=-0.029,f=-1.9!) USER MOD Single : A 51 SER OG : rot -43:sc= 0.64 USER MOD Single : A 54 HIS :FLIP no HD1:sc= -0.145 F(o=-0.81,f=-0.14) USER MOD Single : A 55 ASN : amide:sc= -1.15 K(o=-1.1,f=-1.7!) USER MOD Single : A 57 SER OG : rot 180:sc= -0.375 USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 77 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 77 N PRO A 5 -12.482 13.813 1.694 1.00 0.59 N ATOM 78 CA PRO A 5 -11.271 14.265 2.439 1.00 0.58 C ATOM 79 C PRO A 5 -10.173 14.786 1.496 1.00 0.56 C ATOM 80 O PRO A 5 -10.161 14.465 0.325 1.00 0.67 O ATOM 81 CB PRO A 5 -10.816 12.995 3.158 1.00 0.62 C ATOM 82 CG PRO A 5 -11.205 11.899 2.228 1.00 0.73 C ATOM 83 CD PRO A 5 -12.534 12.340 1.606 1.00 0.58 C ATOM 0 HA PRO A 5 -11.480 15.097 3.111 1.00 0.58 H new ATOM 0 HB2 PRO A 5 -9.741 13.002 3.340 1.00 0.62 H new ATOM 0 HB3 PRO A 5 -11.303 12.888 4.127 1.00 0.62 H new ATOM 0 HG2 PRO A 5 -10.445 11.747 1.462 1.00 0.73 H new ATOM 0 HG3 PRO A 5 -11.315 10.954 2.760 1.00 0.73 H new ATOM 0 HD2 PRO A 5 -12.626 12.002 0.574 1.00 0.58 H new ATOM 0 HD3 PRO A 5 -13.387 11.935 2.151 1.00 0.58 H new ATOM 91 N PRO A 6 -9.256 15.578 1.997 1.00 0.55 N ATOM 92 CA PRO A 6 -8.142 16.136 1.174 1.00 0.57 C ATOM 93 C PRO A 6 -6.993 15.137 0.977 1.00 0.51 C ATOM 94 O PRO A 6 -5.934 15.492 0.498 1.00 0.70 O ATOM 95 CB PRO A 6 -7.671 17.331 2.007 1.00 0.67 C ATOM 96 CG PRO A 6 -7.898 16.900 3.418 1.00 0.84 C ATOM 97 CD PRO A 6 -9.168 16.041 3.397 1.00 0.68 C ATOM 0 HA PRO A 6 -8.466 16.390 0.165 1.00 0.57 H new ATOM 0 HB2 PRO A 6 -6.621 17.557 1.823 1.00 0.67 H new ATOM 0 HB3 PRO A 6 -8.237 18.231 1.769 1.00 0.67 H new ATOM 0 HG2 PRO A 6 -7.048 16.331 3.794 1.00 0.84 H new ATOM 0 HG3 PRO A 6 -8.020 17.761 4.075 1.00 0.84 H new ATOM 0 HD2 PRO A 6 -9.097 15.204 4.092 1.00 0.68 H new ATOM 0 HD3 PRO A 6 -10.047 16.619 3.683 1.00 0.68 H new ATOM 105 N TYR A 7 -7.180 13.898 1.347 1.00 0.42 N ATOM 106 CA TYR A 7 -6.082 12.902 1.185 1.00 0.36 C ATOM 107 C TYR A 7 -6.117 12.327 -0.231 1.00 0.34 C ATOM 108 O TYR A 7 -7.166 12.055 -0.779 1.00 0.36 O ATOM 109 CB TYR A 7 -6.266 11.759 2.189 1.00 0.34 C ATOM 110 CG TYR A 7 -6.514 12.317 3.576 1.00 0.37 C ATOM 111 CD1 TYR A 7 -5.617 13.233 4.146 1.00 1.10 C ATOM 112 CD2 TYR A 7 -7.654 11.926 4.289 1.00 1.12 C ATOM 113 CE1 TYR A 7 -5.864 13.751 5.424 1.00 1.11 C ATOM 114 CE2 TYR A 7 -7.901 12.446 5.563 1.00 1.15 C ATOM 115 CZ TYR A 7 -7.007 13.359 6.132 1.00 0.47 C ATOM 116 OH TYR A 7 -7.251 13.872 7.390 1.00 0.54 O ATOM 0 H TYR A 7 -8.042 13.534 1.753 1.00 0.42 H new ATOM 0 HA TYR A 7 -5.126 13.396 1.362 1.00 0.36 H new ATOM 0 HB2 TYR A 7 -7.104 11.131 1.887 1.00 0.34 H new ATOM 0 HB3 TYR A 7 -5.379 11.126 2.197 1.00 0.34 H new ATOM 0 HD1 TYR A 7 -4.737 13.539 3.600 1.00 1.10 H new ATOM 0 HD2 TYR A 7 -8.345 11.220 3.853 1.00 1.12 H new ATOM 0 HE1 TYR A 7 -5.172 14.454 5.864 1.00 1.11 H new ATOM 0 HE2 TYR A 7 -8.783 12.143 6.108 1.00 1.15 H new ATOM 0 HH TYR A 7 -8.086 13.497 7.740 1.00 0.54 H new ATOM 126 N SER A 8 -4.971 12.129 -0.821 1.00 0.35 N ATOM 127 CA SER A 8 -4.923 11.560 -2.195 1.00 0.38 C ATOM 128 C SER A 8 -5.103 10.043 -2.109 1.00 0.32 C ATOM 129 O SER A 8 -5.087 9.471 -1.037 1.00 0.30 O ATOM 130 CB SER A 8 -3.571 11.878 -2.835 1.00 0.46 C ATOM 131 OG SER A 8 -2.536 11.284 -2.064 1.00 1.39 O ATOM 0 H SER A 8 -4.062 12.338 -0.408 1.00 0.35 H new ATOM 0 HA SER A 8 -5.717 11.994 -2.802 1.00 0.38 H new ATOM 0 HB2 SER A 8 -3.542 11.500 -3.857 1.00 0.46 H new ATOM 0 HB3 SER A 8 -3.426 12.957 -2.890 1.00 0.46 H new ATOM 0 HG SER A 8 -1.668 11.484 -2.472 1.00 1.39 H new ATOM 137 N TYR A 9 -5.281 9.386 -3.220 1.00 0.34 N ATOM 138 CA TYR A 9 -5.466 7.909 -3.178 1.00 0.34 C ATOM 139 C TYR A 9 -4.229 7.266 -2.549 1.00 0.35 C ATOM 140 O TYR A 9 -4.326 6.338 -1.769 1.00 0.36 O ATOM 141 CB TYR A 9 -5.639 7.374 -4.600 1.00 0.39 C ATOM 142 CG TYR A 9 -6.990 7.783 -5.128 1.00 0.39 C ATOM 143 CD1 TYR A 9 -8.108 6.979 -4.882 1.00 1.32 C ATOM 144 CD2 TYR A 9 -7.127 8.970 -5.858 1.00 1.21 C ATOM 145 CE1 TYR A 9 -9.363 7.360 -5.368 1.00 1.32 C ATOM 146 CE2 TYR A 9 -8.383 9.351 -6.344 1.00 1.23 C ATOM 147 CZ TYR A 9 -9.501 8.546 -6.098 1.00 0.44 C ATOM 148 OH TYR A 9 -10.740 8.921 -6.577 1.00 0.50 O ATOM 0 H TYR A 9 -5.306 9.804 -4.150 1.00 0.34 H new ATOM 0 HA TYR A 9 -6.351 7.670 -2.588 1.00 0.34 H new ATOM 0 HB2 TYR A 9 -4.851 7.763 -5.245 1.00 0.39 H new ATOM 0 HB3 TYR A 9 -5.548 6.288 -4.605 1.00 0.39 H new ATOM 0 HD1 TYR A 9 -8.002 6.065 -4.317 1.00 1.32 H new ATOM 0 HD2 TYR A 9 -6.264 9.591 -6.046 1.00 1.21 H new ATOM 0 HE1 TYR A 9 -10.226 6.739 -5.180 1.00 1.32 H new ATOM 0 HE2 TYR A 9 -8.489 10.266 -6.908 1.00 1.23 H new ATOM 0 HH TYR A 9 -10.661 9.769 -7.061 1.00 0.50 H new ATOM 158 N ILE A 10 -3.068 7.757 -2.879 1.00 0.38 N ATOM 159 CA ILE A 10 -1.820 7.183 -2.303 1.00 0.42 C ATOM 160 C ILE A 10 -1.853 7.345 -0.781 1.00 0.38 C ATOM 161 O ILE A 10 -1.586 6.420 -0.040 1.00 0.39 O ATOM 162 CB ILE A 10 -0.610 7.938 -2.866 1.00 0.50 C ATOM 163 CG1 ILE A 10 -0.593 7.847 -4.399 1.00 0.61 C ATOM 164 CG2 ILE A 10 0.680 7.333 -2.306 1.00 0.51 C ATOM 165 CD1 ILE A 10 -0.663 6.389 -4.867 1.00 0.96 C ATOM 0 H ILE A 10 -2.929 8.534 -3.525 1.00 0.38 H new ATOM 0 HA ILE A 10 -1.745 6.127 -2.561 1.00 0.42 H new ATOM 0 HB ILE A 10 -0.681 8.985 -2.573 1.00 0.50 H new ATOM 0 HG12 ILE A 10 -1.435 8.404 -4.809 1.00 0.61 H new ATOM 0 HG13 ILE A 10 0.314 8.312 -4.784 1.00 0.61 H new ATOM 0 HG21 ILE A 10 1.539 7.871 -2.708 1.00 0.51 H new ATOM 0 HG22 ILE A 10 0.678 7.413 -1.219 1.00 0.51 H new ATOM 0 HG23 ILE A 10 0.744 6.283 -2.592 1.00 0.51 H new ATOM 0 HD11 ILE A 10 -0.649 6.355 -5.956 1.00 0.96 H new ATOM 0 HD12 ILE A 10 0.194 5.840 -4.476 1.00 0.96 H new ATOM 0 HD13 ILE A 10 -1.583 5.933 -4.502 1.00 0.96 H new ATOM 177 N ALA A 11 -2.172 8.522 -0.312 1.00 0.36 N ATOM 178 CA ALA A 11 -2.215 8.757 1.160 1.00 0.36 C ATOM 179 C ALA A 11 -3.290 7.881 1.806 1.00 0.32 C ATOM 180 O ALA A 11 -3.076 7.297 2.850 1.00 0.32 O ATOM 181 CB ALA A 11 -2.537 10.231 1.429 1.00 0.38 C ATOM 0 H ALA A 11 -2.405 9.332 -0.886 1.00 0.36 H new ATOM 0 HA ALA A 11 -1.245 8.503 1.587 1.00 0.36 H new ATOM 0 HB1 ALA A 11 -2.569 10.406 2.504 1.00 0.38 H new ATOM 0 HB2 ALA A 11 -1.767 10.859 0.982 1.00 0.38 H new ATOM 0 HB3 ALA A 11 -3.505 10.478 0.992 1.00 0.38 H new ATOM 187 N LEU A 12 -4.446 7.787 1.210 1.00 0.32 N ATOM 188 CA LEU A 12 -5.519 6.951 1.821 1.00 0.31 C ATOM 189 C LEU A 12 -5.028 5.508 1.935 1.00 0.30 C ATOM 190 O LEU A 12 -5.206 4.860 2.947 1.00 0.32 O ATOM 191 CB LEU A 12 -6.772 7.000 0.944 1.00 0.33 C ATOM 192 CG LEU A 12 -7.406 8.397 1.005 1.00 0.34 C ATOM 193 CD1 LEU A 12 -8.520 8.483 -0.043 1.00 0.37 C ATOM 194 CD2 LEU A 12 -7.987 8.669 2.404 1.00 0.36 C ATOM 0 H LEU A 12 -4.694 8.248 0.334 1.00 0.32 H new ATOM 0 HA LEU A 12 -5.761 7.334 2.812 1.00 0.31 H new ATOM 0 HB2 LEU A 12 -6.514 6.754 -0.086 1.00 0.33 H new ATOM 0 HB3 LEU A 12 -7.490 6.252 1.280 1.00 0.33 H new ATOM 0 HG LEU A 12 -6.641 9.146 0.800 1.00 0.34 H new ATOM 0 HD11 LEU A 12 -8.977 9.472 -0.008 1.00 0.37 H new ATOM 0 HD12 LEU A 12 -8.101 8.312 -1.035 1.00 0.37 H new ATOM 0 HD13 LEU A 12 -9.276 7.726 0.167 1.00 0.37 H new ATOM 0 HD21 LEU A 12 -8.432 9.664 2.426 1.00 0.36 H new ATOM 0 HD22 LEU A 12 -8.751 7.925 2.632 1.00 0.36 H new ATOM 0 HD23 LEU A 12 -7.191 8.611 3.146 1.00 0.36 H new ATOM 206 N ILE A 13 -4.401 5.001 0.910 1.00 0.31 N ATOM 207 CA ILE A 13 -3.889 3.604 0.970 1.00 0.32 C ATOM 208 C ILE A 13 -2.713 3.539 1.946 1.00 0.29 C ATOM 209 O ILE A 13 -2.568 2.598 2.701 1.00 0.30 O ATOM 210 CB ILE A 13 -3.413 3.181 -0.418 1.00 0.37 C ATOM 211 CG1 ILE A 13 -4.606 3.140 -1.375 1.00 0.42 C ATOM 212 CG2 ILE A 13 -2.777 1.792 -0.337 1.00 0.40 C ATOM 213 CD1 ILE A 13 -4.098 3.014 -2.812 1.00 0.49 C ATOM 0 H ILE A 13 -4.221 5.493 0.035 1.00 0.31 H new ATOM 0 HA ILE A 13 -4.683 2.937 1.305 1.00 0.32 H new ATOM 0 HB ILE A 13 -2.677 3.897 -0.784 1.00 0.37 H new ATOM 0 HG12 ILE A 13 -5.254 2.298 -1.131 1.00 0.42 H new ATOM 0 HG13 ILE A 13 -5.205 4.044 -1.267 1.00 0.42 H new ATOM 0 HG21 ILE A 13 -2.437 1.489 -1.327 1.00 0.40 H new ATOM 0 HG22 ILE A 13 -1.928 1.820 0.345 1.00 0.40 H new ATOM 0 HG23 ILE A 13 -3.513 1.076 0.029 1.00 0.40 H new ATOM 0 HD11 ILE A 13 -4.946 2.985 -3.496 1.00 0.49 H new ATOM 0 HD12 ILE A 13 -3.468 3.871 -3.052 1.00 0.49 H new ATOM 0 HD13 ILE A 13 -3.518 2.097 -2.914 1.00 0.49 H new ATOM 225 N THR A 14 -1.868 4.534 1.928 1.00 0.29 N ATOM 226 CA THR A 14 -0.692 4.535 2.844 1.00 0.31 C ATOM 227 C THR A 14 -1.167 4.564 4.298 1.00 0.32 C ATOM 228 O THR A 14 -0.624 3.890 5.151 1.00 0.34 O ATOM 229 CB THR A 14 0.166 5.770 2.566 1.00 0.35 C ATOM 230 OG1 THR A 14 0.613 5.741 1.218 1.00 0.37 O ATOM 231 CG2 THR A 14 1.373 5.784 3.507 1.00 0.39 C ATOM 0 H THR A 14 -1.942 5.348 1.317 1.00 0.29 H new ATOM 0 HA THR A 14 -0.104 3.633 2.676 1.00 0.31 H new ATOM 0 HB THR A 14 -0.429 6.668 2.733 1.00 0.35 H new ATOM 0 HG1 THR A 14 -0.145 5.901 0.618 1.00 0.37 H new ATOM 0 HG21 THR A 14 1.981 6.666 3.305 1.00 0.39 H new ATOM 0 HG22 THR A 14 1.028 5.810 4.541 1.00 0.39 H new ATOM 0 HG23 THR A 14 1.970 4.886 3.346 1.00 0.39 H new ATOM 239 N MET A 15 -2.180 5.332 4.585 1.00 0.33 N ATOM 240 CA MET A 15 -2.691 5.396 5.983 1.00 0.37 C ATOM 241 C MET A 15 -3.369 4.075 6.334 1.00 0.34 C ATOM 242 O MET A 15 -3.292 3.599 7.448 1.00 0.36 O ATOM 243 CB MET A 15 -3.698 6.540 6.122 1.00 0.44 C ATOM 244 CG MET A 15 -2.971 7.883 6.022 1.00 0.49 C ATOM 245 SD MET A 15 -4.118 9.224 6.429 1.00 0.67 S ATOM 246 CE MET A 15 -5.162 9.105 4.955 1.00 1.14 C ATOM 0 H MET A 15 -2.676 5.918 3.913 1.00 0.33 H new ATOM 0 HA MET A 15 -1.857 5.573 6.662 1.00 0.37 H new ATOM 0 HB2 MET A 15 -4.456 6.467 5.342 1.00 0.44 H new ATOM 0 HB3 MET A 15 -4.217 6.467 7.078 1.00 0.44 H new ATOM 0 HG2 MET A 15 -2.120 7.899 6.703 1.00 0.49 H new ATOM 0 HG3 MET A 15 -2.577 8.021 5.015 1.00 0.49 H new ATOM 0 HE1 MET A 15 -5.846 9.953 4.924 1.00 1.14 H new ATOM 0 HE2 MET A 15 -4.535 9.112 4.063 1.00 1.14 H new ATOM 0 HE3 MET A 15 -5.735 8.178 4.989 1.00 1.14 H new ATOM 256 N ALA A 16 -4.042 3.482 5.389 1.00 0.32 N ATOM 257 CA ALA A 16 -4.736 2.195 5.662 1.00 0.31 C ATOM 258 C ALA A 16 -3.717 1.147 6.119 1.00 0.29 C ATOM 259 O ALA A 16 -3.934 0.436 7.080 1.00 0.31 O ATOM 260 CB ALA A 16 -5.416 1.718 4.378 1.00 0.31 C ATOM 0 H ALA A 16 -4.141 3.835 4.437 1.00 0.32 H new ATOM 0 HA ALA A 16 -5.480 2.337 6.446 1.00 0.31 H new ATOM 0 HB1 ALA A 16 -5.928 0.775 4.566 1.00 0.31 H new ATOM 0 HB2 ALA A 16 -6.139 2.465 4.050 1.00 0.31 H new ATOM 0 HB3 ALA A 16 -4.666 1.574 3.601 1.00 0.31 H new ATOM 266 N ILE A 17 -2.607 1.042 5.440 1.00 0.27 N ATOM 267 CA ILE A 17 -1.580 0.037 5.840 1.00 0.28 C ATOM 268 C ILE A 17 -1.106 0.314 7.265 1.00 0.30 C ATOM 269 O ILE A 17 -1.055 -0.565 8.104 1.00 0.33 O ATOM 270 CB ILE A 17 -0.378 0.159 4.904 1.00 0.29 C ATOM 271 CG1 ILE A 17 -0.830 -0.114 3.471 1.00 0.29 C ATOM 272 CG2 ILE A 17 0.698 -0.848 5.315 1.00 0.33 C ATOM 273 CD1 ILE A 17 0.290 0.259 2.497 1.00 0.32 C ATOM 0 H ILE A 17 -2.367 1.608 4.626 1.00 0.27 H new ATOM 0 HA ILE A 17 -2.016 -0.961 5.784 1.00 0.28 H new ATOM 0 HB ILE A 17 0.038 1.165 4.967 1.00 0.29 H new ATOM 0 HG12 ILE A 17 -1.090 -1.166 3.356 1.00 0.29 H new ATOM 0 HG13 ILE A 17 -1.727 0.462 3.246 1.00 0.29 H new ATOM 0 HG21 ILE A 17 1.554 -0.759 4.646 1.00 0.33 H new ATOM 0 HG22 ILE A 17 1.014 -0.645 6.338 1.00 0.33 H new ATOM 0 HG23 ILE A 17 0.293 -1.858 5.254 1.00 0.33 H new ATOM 0 HD11 ILE A 17 -0.036 0.063 1.475 1.00 0.32 H new ATOM 0 HD12 ILE A 17 0.529 1.317 2.605 1.00 0.32 H new ATOM 0 HD13 ILE A 17 1.176 -0.337 2.716 1.00 0.32 H new ATOM 285 N GLN A 18 -0.745 1.535 7.531 1.00 0.32 N ATOM 286 CA GLN A 18 -0.252 1.900 8.890 1.00 0.36 C ATOM 287 C GLN A 18 -1.397 1.856 9.904 1.00 0.36 C ATOM 288 O GLN A 18 -1.217 1.464 11.041 1.00 0.38 O ATOM 289 CB GLN A 18 0.349 3.306 8.852 1.00 0.44 C ATOM 290 CG GLN A 18 1.657 3.275 8.057 1.00 0.51 C ATOM 291 CD GLN A 18 2.262 4.679 8.014 1.00 1.09 C ATOM 292 OE1 GLN A 18 1.550 5.659 7.921 1.00 1.76 O ATOM 293 NE2 GLN A 18 3.559 4.818 8.074 1.00 1.82 N ATOM 0 H GLN A 18 -0.770 2.304 6.861 1.00 0.32 H new ATOM 0 HA GLN A 18 0.510 1.183 9.194 1.00 0.36 H new ATOM 0 HB2 GLN A 18 -0.353 4.002 8.393 1.00 0.44 H new ATOM 0 HB3 GLN A 18 0.534 3.662 9.865 1.00 0.44 H new ATOM 0 HG2 GLN A 18 2.358 2.579 8.518 1.00 0.51 H new ATOM 0 HG3 GLN A 18 1.471 2.917 7.045 1.00 0.51 H new ATOM 0 HE21 GLN A 18 4.157 3.995 8.152 1.00 1.82 H new ATOM 0 HE22 GLN A 18 3.974 5.749 8.043 1.00 1.82 H new ATOM 302 N ASN A 19 -2.567 2.274 9.512 1.00 0.37 N ATOM 303 CA ASN A 19 -3.718 2.276 10.459 1.00 0.42 C ATOM 304 C ASN A 19 -4.246 0.851 10.648 1.00 0.43 C ATOM 305 O ASN A 19 -5.171 0.619 11.400 1.00 0.58 O ATOM 306 CB ASN A 19 -4.832 3.163 9.901 1.00 0.51 C ATOM 307 CG ASN A 19 -4.385 4.626 9.936 1.00 0.84 C ATOM 308 OD1 ASN A 19 -3.236 4.933 10.475 1.00 1.67 O flip ATOM 309 ND2 ASN A 19 -5.086 5.499 9.465 1.00 1.28 N flip ATOM 0 H ASN A 19 -2.777 2.616 8.574 1.00 0.37 H new ATOM 0 HA ASN A 19 -3.387 2.663 11.423 1.00 0.42 H new ATOM 0 HB2 ASN A 19 -5.068 2.868 8.879 1.00 0.51 H new ATOM 0 HB3 ASN A 19 -5.742 3.035 10.488 1.00 0.51 H new ATOM 0 HD21 ASN A 19 -5.984 5.260 9.044 1.00 1.28 H new ATOM 0 HD22 ASN A 19 -4.777 6.471 9.491 1.00 1.28 H new ATOM 316 N ALA A 20 -3.672 -0.105 9.972 1.00 0.39 N ATOM 317 CA ALA A 20 -4.153 -1.510 10.114 1.00 0.47 C ATOM 318 C ALA A 20 -3.612 -2.108 11.420 1.00 0.53 C ATOM 319 O ALA A 20 -2.522 -1.779 11.841 1.00 0.63 O ATOM 320 CB ALA A 20 -3.631 -2.341 8.938 1.00 0.49 C ATOM 0 H ALA A 20 -2.892 0.024 9.328 1.00 0.39 H new ATOM 0 HA ALA A 20 -5.243 -1.520 10.127 1.00 0.47 H new ATOM 0 HB1 ALA A 20 -3.979 -3.369 9.036 1.00 0.49 H new ATOM 0 HB2 ALA A 20 -4.001 -1.920 8.003 1.00 0.49 H new ATOM 0 HB3 ALA A 20 -2.541 -2.326 8.937 1.00 0.49 H new ATOM 326 N PRO A 21 -4.347 -2.994 12.053 1.00 0.71 N ATOM 327 CA PRO A 21 -3.885 -3.641 13.316 1.00 0.87 C ATOM 328 C PRO A 21 -2.667 -4.523 13.034 1.00 0.80 C ATOM 329 O PRO A 21 -1.892 -4.848 13.913 1.00 1.04 O ATOM 330 CB PRO A 21 -5.092 -4.473 13.778 1.00 1.10 C ATOM 331 CG PRO A 21 -5.906 -4.702 12.544 1.00 1.29 C ATOM 332 CD PRO A 21 -5.677 -3.480 11.649 1.00 0.94 C ATOM 0 HA PRO A 21 -3.573 -2.927 14.078 1.00 0.87 H new ATOM 0 HB2 PRO A 21 -4.773 -5.417 14.220 1.00 1.10 H new ATOM 0 HB3 PRO A 21 -5.668 -3.944 14.537 1.00 1.10 H new ATOM 0 HG2 PRO A 21 -5.598 -5.618 12.039 1.00 1.29 H new ATOM 0 HG3 PRO A 21 -6.962 -4.813 12.789 1.00 1.29 H new ATOM 0 HD2 PRO A 21 -5.701 -3.747 10.593 1.00 0.94 H new ATOM 0 HD3 PRO A 21 -6.444 -2.721 11.804 1.00 0.94 H new ATOM 340 N GLU A 22 -2.493 -4.880 11.791 1.00 0.72 N ATOM 341 CA GLU A 22 -1.329 -5.711 11.374 1.00 0.83 C ATOM 342 C GLU A 22 -0.695 -5.024 10.167 1.00 0.80 C ATOM 343 O GLU A 22 -1.384 -4.522 9.300 1.00 1.16 O ATOM 344 CB GLU A 22 -1.805 -7.115 10.989 1.00 0.98 C ATOM 345 CG GLU A 22 -0.597 -8.000 10.675 1.00 1.51 C ATOM 346 CD GLU A 22 -1.074 -9.420 10.364 1.00 2.01 C ATOM 347 OE1 GLU A 22 -2.247 -9.685 10.564 1.00 2.51 O ATOM 348 OE2 GLU A 22 -0.258 -10.217 9.930 1.00 2.63 O ATOM 0 H GLU A 22 -3.123 -4.624 11.031 1.00 0.72 H new ATOM 0 HA GLU A 22 -0.608 -5.808 12.186 1.00 0.83 H new ATOM 0 HB2 GLU A 22 -2.384 -7.549 11.804 1.00 0.98 H new ATOM 0 HB3 GLU A 22 -2.464 -7.061 10.122 1.00 0.98 H new ATOM 0 HG2 GLU A 22 -0.047 -7.595 9.826 1.00 1.51 H new ATOM 0 HG3 GLU A 22 0.089 -8.012 11.522 1.00 1.51 H new ATOM 355 N LYS A 23 0.603 -4.966 10.107 1.00 0.66 N ATOM 356 CA LYS A 23 1.253 -4.275 8.959 1.00 0.68 C ATOM 357 C LYS A 23 0.841 -4.966 7.659 1.00 0.56 C ATOM 358 O LYS A 23 0.582 -4.325 6.660 1.00 0.59 O ATOM 359 CB LYS A 23 2.774 -4.341 9.126 1.00 0.84 C ATOM 360 CG LYS A 23 3.480 -3.543 8.020 1.00 0.96 C ATOM 361 CD LYS A 23 3.230 -2.037 8.208 1.00 0.79 C ATOM 362 CE LYS A 23 4.308 -1.227 7.480 1.00 1.23 C ATOM 363 NZ LYS A 23 4.163 -1.407 6.008 1.00 2.02 N ATOM 0 H LYS A 23 1.240 -5.364 10.797 1.00 0.66 H new ATOM 0 HA LYS A 23 0.940 -3.231 8.927 1.00 0.68 H new ATOM 0 HB2 LYS A 23 3.055 -3.945 10.102 1.00 0.84 H new ATOM 0 HB3 LYS A 23 3.103 -5.380 9.097 1.00 0.84 H new ATOM 0 HG2 LYS A 23 4.551 -3.747 8.042 1.00 0.96 H new ATOM 0 HG3 LYS A 23 3.115 -3.860 7.043 1.00 0.96 H new ATOM 0 HD2 LYS A 23 2.245 -1.774 7.823 1.00 0.79 H new ATOM 0 HD3 LYS A 23 3.234 -1.790 9.270 1.00 0.79 H new ATOM 0 HE2 LYS A 23 4.219 -0.172 7.737 1.00 1.23 H new ATOM 0 HE3 LYS A 23 5.298 -1.551 7.800 1.00 1.23 H new ATOM 0 HZ1 LYS A 23 5.005 -1.030 5.528 1.00 2.02 H new ATOM 0 HZ2 LYS A 23 4.065 -2.419 5.790 1.00 2.02 H new ATOM 0 HZ3 LYS A 23 3.318 -0.898 5.678 1.00 2.02 H new ATOM 377 N LYS A 24 0.770 -6.268 7.663 1.00 0.49 N ATOM 378 CA LYS A 24 0.367 -6.988 6.425 1.00 0.43 C ATOM 379 C LYS A 24 -1.154 -6.915 6.288 1.00 0.44 C ATOM 380 O LYS A 24 -1.886 -7.181 7.221 1.00 0.75 O ATOM 381 CB LYS A 24 0.819 -8.448 6.515 1.00 0.41 C ATOM 382 CG LYS A 24 2.345 -8.504 6.421 1.00 0.45 C ATOM 383 CD LYS A 24 2.815 -9.957 6.508 1.00 0.50 C ATOM 384 CE LYS A 24 4.344 -9.998 6.481 1.00 0.59 C ATOM 385 NZ LYS A 24 4.873 -9.517 7.789 1.00 1.55 N ATOM 0 H LYS A 24 0.973 -6.862 8.467 1.00 0.49 H new ATOM 0 HA LYS A 24 0.833 -6.529 5.553 1.00 0.43 H new ATOM 0 HB2 LYS A 24 0.483 -8.889 7.454 1.00 0.41 H new ATOM 0 HB3 LYS A 24 0.371 -9.031 5.711 1.00 0.41 H new ATOM 0 HG2 LYS A 24 2.678 -8.060 5.483 1.00 0.45 H new ATOM 0 HG3 LYS A 24 2.790 -7.919 7.226 1.00 0.45 H new ATOM 0 HD2 LYS A 24 2.444 -10.417 7.424 1.00 0.50 H new ATOM 0 HD3 LYS A 24 2.410 -10.532 5.676 1.00 0.50 H new ATOM 0 HE2 LYS A 24 4.689 -11.014 6.288 1.00 0.59 H new ATOM 0 HE3 LYS A 24 4.722 -9.374 5.671 1.00 0.59 H new ATOM 0 HZ1 LYS A 24 5.867 -9.806 7.889 1.00 1.55 H new ATOM 0 HZ2 LYS A 24 4.808 -8.480 7.829 1.00 1.55 H new ATOM 0 HZ3 LYS A 24 4.313 -9.929 8.563 1.00 1.55 H new ATOM 399 N ILE A 25 -1.635 -6.540 5.131 1.00 0.35 N ATOM 400 CA ILE A 25 -3.109 -6.425 4.920 1.00 0.34 C ATOM 401 C ILE A 25 -3.468 -6.952 3.528 1.00 0.31 C ATOM 402 O ILE A 25 -2.692 -6.861 2.599 1.00 0.33 O ATOM 403 CB ILE A 25 -3.517 -4.953 5.042 1.00 0.38 C ATOM 404 CG1 ILE A 25 -5.044 -4.843 5.067 1.00 0.39 C ATOM 405 CG2 ILE A 25 -2.964 -4.155 3.858 1.00 0.38 C ATOM 406 CD1 ILE A 25 -5.445 -3.420 5.458 1.00 0.47 C ATOM 0 H ILE A 25 -1.066 -6.307 4.317 1.00 0.35 H new ATOM 0 HA ILE A 25 -3.639 -7.013 5.670 1.00 0.34 H new ATOM 0 HB ILE A 25 -3.108 -4.547 5.967 1.00 0.38 H new ATOM 0 HG12 ILE A 25 -5.453 -5.092 4.088 1.00 0.39 H new ATOM 0 HG13 ILE A 25 -5.459 -5.558 5.777 1.00 0.39 H new ATOM 0 HG21 ILE A 25 -3.259 -3.110 3.954 1.00 0.38 H new ATOM 0 HG22 ILE A 25 -1.876 -4.225 3.848 1.00 0.38 H new ATOM 0 HG23 ILE A 25 -3.362 -4.561 2.928 1.00 0.38 H new ATOM 0 HD11 ILE A 25 -6.532 -3.340 5.476 1.00 0.47 H new ATOM 0 HD12 ILE A 25 -5.048 -3.189 6.446 1.00 0.47 H new ATOM 0 HD13 ILE A 25 -5.042 -2.715 4.731 1.00 0.47 H new ATOM 418 N THR A 26 -4.639 -7.510 3.382 1.00 0.30 N ATOM 419 CA THR A 26 -5.046 -8.053 2.054 1.00 0.31 C ATOM 420 C THR A 26 -5.610 -6.933 1.177 1.00 0.28 C ATOM 421 O THR A 26 -5.907 -5.850 1.638 1.00 0.27 O ATOM 422 CB THR A 26 -6.115 -9.129 2.252 1.00 0.37 C ATOM 423 OG1 THR A 26 -7.250 -8.557 2.888 1.00 0.76 O ATOM 424 CG2 THR A 26 -5.554 -10.256 3.122 1.00 0.81 C ATOM 0 H THR A 26 -5.331 -7.613 4.124 1.00 0.30 H new ATOM 0 HA THR A 26 -4.173 -8.484 1.563 1.00 0.31 H new ATOM 0 HB THR A 26 -6.407 -9.533 1.283 1.00 0.37 H new ATOM 0 HG1 THR A 26 -7.936 -9.245 3.014 1.00 0.76 H new ATOM 0 HG21 THR A 26 -6.317 -11.022 3.262 1.00 0.81 H new ATOM 0 HG22 THR A 26 -4.685 -10.695 2.633 1.00 0.81 H new ATOM 0 HG23 THR A 26 -5.260 -9.855 4.092 1.00 0.81 H new ATOM 432 N LEU A 27 -5.763 -7.203 -0.091 1.00 0.31 N ATOM 433 CA LEU A 27 -6.314 -6.184 -1.029 1.00 0.34 C ATOM 434 C LEU A 27 -7.718 -5.804 -0.547 1.00 0.30 C ATOM 435 O LEU A 27 -8.059 -4.645 -0.395 1.00 0.31 O ATOM 436 CB LEU A 27 -6.387 -6.833 -2.415 1.00 0.44 C ATOM 437 CG LEU A 27 -6.585 -5.789 -3.520 1.00 0.47 C ATOM 438 CD1 LEU A 27 -5.364 -4.855 -3.603 1.00 0.70 C ATOM 439 CD2 LEU A 27 -6.769 -6.538 -4.844 1.00 0.68 C ATOM 0 H LEU A 27 -5.527 -8.097 -0.522 1.00 0.31 H new ATOM 0 HA LEU A 27 -5.694 -5.288 -1.070 1.00 0.34 H new ATOM 0 HB2 LEU A 27 -5.471 -7.393 -2.603 1.00 0.44 H new ATOM 0 HB3 LEU A 27 -7.209 -7.549 -2.439 1.00 0.44 H new ATOM 0 HG LEU A 27 -7.460 -5.175 -3.305 1.00 0.47 H new ATOM 0 HD11 LEU A 27 -5.521 -4.120 -4.392 1.00 0.70 H new ATOM 0 HD12 LEU A 27 -5.233 -4.342 -2.650 1.00 0.70 H new ATOM 0 HD13 LEU A 27 -4.472 -5.441 -3.825 1.00 0.70 H new ATOM 0 HD21 LEU A 27 -6.913 -5.820 -5.651 1.00 0.68 H new ATOM 0 HD22 LEU A 27 -5.884 -7.140 -5.047 1.00 0.68 H new ATOM 0 HD23 LEU A 27 -7.642 -7.187 -4.776 1.00 0.68 H new ATOM 451 N ASN A 28 -8.522 -6.797 -0.291 1.00 0.30 N ATOM 452 CA ASN A 28 -9.909 -6.563 0.204 1.00 0.31 C ATOM 453 C ASN A 28 -9.880 -5.804 1.535 1.00 0.29 C ATOM 454 O ASN A 28 -10.699 -4.941 1.785 1.00 0.32 O ATOM 455 CB ASN A 28 -10.600 -7.911 0.422 1.00 0.36 C ATOM 456 CG ASN A 28 -10.893 -8.574 -0.924 1.00 0.43 C ATOM 457 OD1 ASN A 28 -10.941 -7.914 -1.944 1.00 1.07 O ATOM 458 ND2 ASN A 28 -11.093 -9.863 -0.971 1.00 1.25 N ATOM 0 H ASN A 28 -8.273 -7.779 -0.406 1.00 0.30 H new ATOM 0 HA ASN A 28 -10.451 -5.973 -0.535 1.00 0.31 H new ATOM 0 HB2 ASN A 28 -9.966 -8.560 1.026 1.00 0.36 H new ATOM 0 HB3 ASN A 28 -11.528 -7.768 0.975 1.00 0.36 H new ATOM 0 HD21 ASN A 28 -11.289 -10.316 -1.863 1.00 1.25 H new ATOM 0 HD22 ASN A 28 -11.053 -10.417 -0.115 1.00 1.25 H new ATOM 465 N GLY A 29 -8.962 -6.134 2.402 1.00 0.28 N ATOM 466 CA GLY A 29 -8.904 -5.450 3.727 1.00 0.29 C ATOM 467 C GLY A 29 -8.719 -3.943 3.541 1.00 0.28 C ATOM 468 O GLY A 29 -9.308 -3.147 4.247 1.00 0.29 O ATOM 0 H GLY A 29 -8.249 -6.848 2.251 1.00 0.28 H new ATOM 0 HA2 GLY A 29 -9.820 -5.644 4.284 1.00 0.29 H new ATOM 0 HA3 GLY A 29 -8.081 -5.854 4.316 1.00 0.29 H new ATOM 472 N ILE A 30 -7.909 -3.539 2.604 1.00 0.26 N ATOM 473 CA ILE A 30 -7.694 -2.080 2.390 1.00 0.27 C ATOM 474 C ILE A 30 -9.026 -1.409 2.040 1.00 0.27 C ATOM 475 O ILE A 30 -9.344 -0.347 2.537 1.00 0.29 O ATOM 476 CB ILE A 30 -6.688 -1.882 1.252 1.00 0.29 C ATOM 477 CG1 ILE A 30 -5.314 -2.378 1.712 1.00 0.32 C ATOM 478 CG2 ILE A 30 -6.600 -0.398 0.888 1.00 0.34 C ATOM 479 CD1 ILE A 30 -4.360 -2.439 0.518 1.00 0.35 C ATOM 0 H ILE A 30 -7.388 -4.153 1.978 1.00 0.26 H new ATOM 0 HA ILE A 30 -7.301 -1.627 3.300 1.00 0.27 H new ATOM 0 HB ILE A 30 -7.012 -2.444 0.376 1.00 0.29 H new ATOM 0 HG12 ILE A 30 -4.913 -1.712 2.476 1.00 0.32 H new ATOM 0 HG13 ILE A 30 -5.406 -3.364 2.166 1.00 0.32 H new ATOM 0 HG21 ILE A 30 -5.883 -0.264 0.078 1.00 0.34 H new ATOM 0 HG22 ILE A 30 -7.580 -0.043 0.568 1.00 0.34 H new ATOM 0 HG23 ILE A 30 -6.275 0.172 1.759 1.00 0.34 H new ATOM 0 HD11 ILE A 30 -3.384 -2.792 0.850 1.00 0.35 H new ATOM 0 HD12 ILE A 30 -4.758 -3.123 -0.231 1.00 0.35 H new ATOM 0 HD13 ILE A 30 -4.257 -1.445 0.083 1.00 0.35 H new ATOM 491 N TYR A 31 -9.811 -2.015 1.190 1.00 0.28 N ATOM 492 CA TYR A 31 -11.121 -1.401 0.819 1.00 0.30 C ATOM 493 C TYR A 31 -12.012 -1.228 2.056 1.00 0.30 C ATOM 494 O TYR A 31 -12.713 -0.245 2.192 1.00 0.32 O ATOM 495 CB TYR A 31 -11.849 -2.303 -0.189 1.00 0.36 C ATOM 496 CG TYR A 31 -11.309 -2.086 -1.583 1.00 0.38 C ATOM 497 CD1 TYR A 31 -11.571 -0.879 -2.235 1.00 1.20 C ATOM 498 CD2 TYR A 31 -10.580 -3.089 -2.234 1.00 1.36 C ATOM 499 CE1 TYR A 31 -11.104 -0.667 -3.533 1.00 1.23 C ATOM 500 CE2 TYR A 31 -10.119 -2.879 -3.540 1.00 1.40 C ATOM 501 CZ TYR A 31 -10.382 -1.667 -4.186 1.00 0.58 C ATOM 502 OH TYR A 31 -9.941 -1.455 -5.473 1.00 0.72 O ATOM 0 H TYR A 31 -9.604 -2.905 0.737 1.00 0.28 H new ATOM 0 HA TYR A 31 -10.925 -0.423 0.379 1.00 0.30 H new ATOM 0 HB2 TYR A 31 -11.727 -3.348 0.096 1.00 0.36 H new ATOM 0 HB3 TYR A 31 -12.918 -2.090 -0.170 1.00 0.36 H new ATOM 0 HD1 TYR A 31 -12.136 -0.108 -1.733 1.00 1.20 H new ATOM 0 HD2 TYR A 31 -10.374 -4.022 -1.730 1.00 1.36 H new ATOM 0 HE1 TYR A 31 -11.301 0.270 -4.032 1.00 1.23 H new ATOM 0 HE2 TYR A 31 -9.561 -3.652 -4.047 1.00 1.40 H new ATOM 0 HH TYR A 31 -10.516 -0.793 -5.911 1.00 0.72 H new ATOM 512 N GLN A 32 -12.019 -2.183 2.943 1.00 0.31 N ATOM 513 CA GLN A 32 -12.898 -2.081 4.144 1.00 0.35 C ATOM 514 C GLN A 32 -12.546 -0.840 4.970 1.00 0.33 C ATOM 515 O GLN A 32 -13.413 -0.140 5.451 1.00 0.34 O ATOM 516 CB GLN A 32 -12.718 -3.335 5.004 1.00 0.41 C ATOM 517 CG GLN A 32 -13.614 -3.249 6.242 1.00 1.25 C ATOM 518 CD GLN A 32 -13.552 -4.574 7.004 1.00 1.79 C ATOM 519 OE1 GLN A 32 -13.096 -5.570 6.478 1.00 2.35 O ATOM 520 NE2 GLN A 32 -13.985 -4.627 8.234 1.00 2.51 N ATOM 0 H GLN A 32 -11.454 -3.031 2.889 1.00 0.31 H new ATOM 0 HA GLN A 32 -13.934 -1.996 3.817 1.00 0.35 H new ATOM 0 HB2 GLN A 32 -12.968 -4.223 4.424 1.00 0.41 H new ATOM 0 HB3 GLN A 32 -11.675 -3.434 5.305 1.00 0.41 H new ATOM 0 HG2 GLN A 32 -13.288 -2.431 6.885 1.00 1.25 H new ATOM 0 HG3 GLN A 32 -14.641 -3.033 5.947 1.00 1.25 H new ATOM 0 HE21 GLN A 32 -14.368 -3.791 8.676 1.00 2.51 H new ATOM 0 HE22 GLN A 32 -13.940 -5.504 8.753 1.00 2.51 H new ATOM 529 N PHE A 33 -11.286 -0.573 5.152 1.00 0.33 N ATOM 530 CA PHE A 33 -10.882 0.611 5.963 1.00 0.35 C ATOM 531 C PHE A 33 -11.419 1.915 5.357 1.00 0.32 C ATOM 532 O PHE A 33 -11.960 2.751 6.053 1.00 0.34 O ATOM 533 CB PHE A 33 -9.356 0.681 6.028 1.00 0.40 C ATOM 534 CG PHE A 33 -8.949 1.895 6.827 1.00 0.46 C ATOM 535 CD1 PHE A 33 -8.782 3.125 6.182 1.00 1.23 C ATOM 536 CD2 PHE A 33 -8.750 1.795 8.209 1.00 1.34 C ATOM 537 CE1 PHE A 33 -8.413 4.257 6.917 1.00 1.27 C ATOM 538 CE2 PHE A 33 -8.382 2.928 8.945 1.00 1.37 C ATOM 539 CZ PHE A 33 -8.213 4.159 8.299 1.00 0.63 C ATOM 0 H PHE A 33 -10.515 -1.123 4.774 1.00 0.33 H new ATOM 0 HA PHE A 33 -11.303 0.498 6.962 1.00 0.35 H new ATOM 0 HB2 PHE A 33 -8.958 -0.223 6.489 1.00 0.40 H new ATOM 0 HB3 PHE A 33 -8.939 0.736 5.022 1.00 0.40 H new ATOM 0 HD1 PHE A 33 -8.938 3.201 5.116 1.00 1.23 H new ATOM 0 HD2 PHE A 33 -8.880 0.845 8.707 1.00 1.34 H new ATOM 0 HE1 PHE A 33 -8.283 5.206 6.418 1.00 1.27 H new ATOM 0 HE2 PHE A 33 -8.228 2.852 10.011 1.00 1.37 H new ATOM 0 HZ PHE A 33 -7.928 5.032 8.867 1.00 0.63 H new ATOM 549 N ILE A 34 -11.241 2.118 4.080 1.00 0.28 N ATOM 550 CA ILE A 34 -11.706 3.392 3.455 1.00 0.27 C ATOM 551 C ILE A 34 -13.219 3.577 3.621 1.00 0.26 C ATOM 552 O ILE A 34 -13.676 4.625 4.029 1.00 0.27 O ATOM 553 CB ILE A 34 -11.351 3.397 1.965 1.00 0.27 C ATOM 554 CG1 ILE A 34 -9.828 3.375 1.812 1.00 0.32 C ATOM 555 CG2 ILE A 34 -11.910 4.661 1.305 1.00 0.29 C ATOM 556 CD1 ILE A 34 -9.461 3.138 0.346 1.00 0.59 C ATOM 0 H ILE A 34 -10.795 1.459 3.442 1.00 0.28 H new ATOM 0 HA ILE A 34 -11.204 4.217 3.960 1.00 0.27 H new ATOM 0 HB ILE A 34 -11.784 2.519 1.485 1.00 0.27 H new ATOM 0 HG12 ILE A 34 -9.405 4.319 2.155 1.00 0.32 H new ATOM 0 HG13 ILE A 34 -9.401 2.589 2.435 1.00 0.32 H new ATOM 0 HG21 ILE A 34 -11.655 4.661 0.245 1.00 0.29 H new ATOM 0 HG22 ILE A 34 -12.994 4.681 1.418 1.00 0.29 H new ATOM 0 HG23 ILE A 34 -11.479 5.541 1.782 1.00 0.29 H new ATOM 0 HD11 ILE A 34 -8.376 3.123 0.240 1.00 0.59 H new ATOM 0 HD12 ILE A 34 -9.871 2.183 0.018 1.00 0.59 H new ATOM 0 HD13 ILE A 34 -9.874 3.939 -0.267 1.00 0.59 H new ATOM 568 N MET A 35 -14.003 2.589 3.292 1.00 0.27 N ATOM 569 CA MET A 35 -15.481 2.750 3.419 1.00 0.29 C ATOM 570 C MET A 35 -15.870 3.047 4.871 1.00 0.29 C ATOM 571 O MET A 35 -16.658 3.932 5.137 1.00 0.31 O ATOM 572 CB MET A 35 -16.179 1.474 2.946 1.00 0.37 C ATOM 573 CG MET A 35 -16.031 1.351 1.428 1.00 0.44 C ATOM 574 SD MET A 35 -16.851 -0.162 0.858 1.00 0.69 S ATOM 575 CE MET A 35 -15.384 -1.048 0.272 1.00 0.47 C ATOM 0 H MET A 35 -13.689 1.683 2.943 1.00 0.27 H new ATOM 0 HA MET A 35 -15.795 3.589 2.799 1.00 0.29 H new ATOM 0 HB2 MET A 35 -15.744 0.604 3.437 1.00 0.37 H new ATOM 0 HB3 MET A 35 -17.234 1.500 3.219 1.00 0.37 H new ATOM 0 HG2 MET A 35 -16.469 2.221 0.938 1.00 0.44 H new ATOM 0 HG3 MET A 35 -14.976 1.329 1.156 1.00 0.44 H new ATOM 0 HE1 MET A 35 -15.690 -1.963 -0.235 1.00 0.47 H new ATOM 0 HE2 MET A 35 -14.830 -0.416 -0.422 1.00 0.47 H new ATOM 0 HE3 MET A 35 -14.748 -1.299 1.121 1.00 0.47 H new ATOM 585 N ASP A 36 -15.336 2.321 5.813 1.00 0.31 N ATOM 586 CA ASP A 36 -15.697 2.582 7.236 1.00 0.37 C ATOM 587 C ASP A 36 -15.100 3.914 7.693 1.00 0.38 C ATOM 588 O ASP A 36 -15.716 4.663 8.425 1.00 0.45 O ATOM 589 CB ASP A 36 -15.146 1.460 8.118 1.00 0.43 C ATOM 590 CG ASP A 36 -15.924 0.172 7.850 1.00 0.51 C ATOM 591 OD1 ASP A 36 -17.045 0.268 7.377 1.00 1.17 O ATOM 592 OD2 ASP A 36 -15.388 -0.888 8.128 1.00 1.12 O ATOM 0 H ASP A 36 -14.670 1.563 5.662 1.00 0.31 H new ATOM 0 HA ASP A 36 -16.783 2.623 7.322 1.00 0.37 H new ATOM 0 HB2 ASP A 36 -14.087 1.307 7.911 1.00 0.43 H new ATOM 0 HB3 ASP A 36 -15.229 1.735 9.169 1.00 0.43 H new ATOM 597 N ARG A 37 -13.895 4.201 7.287 1.00 0.39 N ATOM 598 CA ARG A 37 -13.244 5.469 7.720 1.00 0.46 C ATOM 599 C ARG A 37 -13.939 6.673 7.075 1.00 0.45 C ATOM 600 O ARG A 37 -14.126 7.694 7.706 1.00 0.59 O ATOM 601 CB ARG A 37 -11.770 5.437 7.305 1.00 0.53 C ATOM 602 CG ARG A 37 -11.006 6.584 7.979 1.00 1.16 C ATOM 603 CD ARG A 37 -10.879 6.334 9.491 1.00 1.28 C ATOM 604 NE ARG A 37 -9.643 6.990 10.000 1.00 1.77 N ATOM 605 CZ ARG A 37 -9.487 7.182 11.281 1.00 2.16 C ATOM 606 NH1 ARG A 37 -10.433 6.838 12.111 1.00 2.31 N ATOM 607 NH2 ARG A 37 -8.388 7.724 11.732 1.00 3.00 N ATOM 0 H ARG A 37 -13.332 3.612 6.673 1.00 0.39 H new ATOM 0 HA ARG A 37 -13.323 5.564 8.803 1.00 0.46 H new ATOM 0 HB2 ARG A 37 -11.327 4.481 7.584 1.00 0.53 H new ATOM 0 HB3 ARG A 37 -11.688 5.522 6.221 1.00 0.53 H new ATOM 0 HG2 ARG A 37 -10.015 6.678 7.536 1.00 1.16 H new ATOM 0 HG3 ARG A 37 -11.524 7.527 7.803 1.00 1.16 H new ATOM 0 HD2 ARG A 37 -11.753 6.728 10.010 1.00 1.28 H new ATOM 0 HD3 ARG A 37 -10.844 5.263 9.692 1.00 1.28 H new ATOM 0 HE ARG A 37 -8.918 7.289 9.347 1.00 1.77 H new ATOM 0 HH11 ARG A 37 -11.294 6.419 11.758 1.00 2.31 H new ATOM 0 HH12 ARG A 37 -10.312 6.988 13.113 1.00 2.31 H new ATOM 0 HH21 ARG A 37 -7.651 7.998 11.083 1.00 3.00 H new ATOM 0 HH22 ARG A 37 -8.267 7.874 12.734 1.00 3.00 H new ATOM 621 N PHE A 38 -14.315 6.567 5.824 1.00 0.40 N ATOM 622 CA PHE A 38 -14.993 7.708 5.128 1.00 0.41 C ATOM 623 C PHE A 38 -16.255 7.214 4.410 1.00 0.39 C ATOM 624 O PHE A 38 -16.244 6.999 3.214 1.00 0.51 O ATOM 625 CB PHE A 38 -14.038 8.321 4.098 1.00 0.43 C ATOM 626 CG PHE A 38 -12.744 8.701 4.771 1.00 0.54 C ATOM 627 CD1 PHE A 38 -12.621 9.944 5.403 1.00 1.47 C ATOM 628 CD2 PHE A 38 -11.663 7.812 4.757 1.00 1.21 C ATOM 629 CE1 PHE A 38 -11.416 10.297 6.023 1.00 1.54 C ATOM 630 CE2 PHE A 38 -10.458 8.165 5.375 1.00 1.27 C ATOM 631 CZ PHE A 38 -10.334 9.407 6.009 1.00 0.82 C ATOM 0 H PHE A 38 -14.181 5.734 5.251 1.00 0.40 H new ATOM 0 HA PHE A 38 -15.270 8.458 5.869 1.00 0.41 H new ATOM 0 HB2 PHE A 38 -13.847 7.609 3.296 1.00 0.43 H new ATOM 0 HB3 PHE A 38 -14.494 9.200 3.642 1.00 0.43 H new ATOM 0 HD1 PHE A 38 -13.455 10.630 5.412 1.00 1.47 H new ATOM 0 HD2 PHE A 38 -11.759 6.853 4.269 1.00 1.21 H new ATOM 0 HE1 PHE A 38 -11.321 11.255 6.512 1.00 1.54 H new ATOM 0 HE2 PHE A 38 -9.624 7.479 5.363 1.00 1.27 H new ATOM 0 HZ PHE A 38 -9.405 9.679 6.487 1.00 0.82 H new ATOM 641 N PRO A 39 -17.337 7.038 5.127 1.00 0.53 N ATOM 642 CA PRO A 39 -18.627 6.567 4.539 1.00 0.55 C ATOM 643 C PRO A 39 -18.972 7.308 3.242 1.00 0.47 C ATOM 644 O PRO A 39 -19.887 6.949 2.528 1.00 0.47 O ATOM 645 CB PRO A 39 -19.647 6.874 5.638 1.00 0.70 C ATOM 646 CG PRO A 39 -18.869 6.774 6.910 1.00 1.21 C ATOM 647 CD PRO A 39 -17.457 7.270 6.579 1.00 0.88 C ATOM 0 HA PRO A 39 -18.598 5.514 4.259 1.00 0.55 H new ATOM 0 HB2 PRO A 39 -20.078 7.868 5.513 1.00 0.70 H new ATOM 0 HB3 PRO A 39 -20.474 6.164 5.622 1.00 0.70 H new ATOM 0 HG2 PRO A 39 -19.322 7.381 7.694 1.00 1.21 H new ATOM 0 HG3 PRO A 39 -18.847 5.747 7.275 1.00 1.21 H new ATOM 0 HD2 PRO A 39 -17.334 8.324 6.828 1.00 0.88 H new ATOM 0 HD3 PRO A 39 -16.698 6.721 7.136 1.00 0.88 H new ATOM 655 N PHE A 40 -18.235 8.340 2.937 1.00 0.44 N ATOM 656 CA PHE A 40 -18.492 9.121 1.696 1.00 0.42 C ATOM 657 C PHE A 40 -18.348 8.211 0.469 1.00 0.34 C ATOM 658 O PHE A 40 -19.099 8.310 -0.480 1.00 0.36 O ATOM 659 CB PHE A 40 -17.475 10.272 1.629 1.00 0.48 C ATOM 660 CG PHE A 40 -17.401 10.838 0.229 1.00 1.33 C ATOM 661 CD1 PHE A 40 -18.439 11.638 -0.261 1.00 2.20 C ATOM 662 CD2 PHE A 40 -16.295 10.549 -0.583 1.00 2.34 C ATOM 663 CE1 PHE A 40 -18.372 12.152 -1.562 1.00 3.29 C ATOM 664 CE2 PHE A 40 -16.229 11.062 -1.883 1.00 3.41 C ATOM 665 CZ PHE A 40 -17.267 11.863 -2.373 1.00 3.74 C ATOM 0 H PHE A 40 -17.456 8.679 3.502 1.00 0.44 H new ATOM 0 HA PHE A 40 -19.505 9.524 1.706 1.00 0.42 H new ATOM 0 HB2 PHE A 40 -17.760 11.057 2.330 1.00 0.48 H new ATOM 0 HB3 PHE A 40 -16.492 9.914 1.934 1.00 0.48 H new ATOM 0 HD1 PHE A 40 -19.292 11.859 0.364 1.00 2.20 H new ATOM 0 HD2 PHE A 40 -15.494 9.931 -0.205 1.00 2.34 H new ATOM 0 HE1 PHE A 40 -19.172 12.771 -1.940 1.00 3.29 H new ATOM 0 HE2 PHE A 40 -15.377 10.840 -2.508 1.00 3.41 H new ATOM 0 HZ PHE A 40 -17.216 12.258 -3.377 1.00 3.74 H new ATOM 675 N TYR A 41 -17.379 7.340 0.473 1.00 0.27 N ATOM 676 CA TYR A 41 -17.171 6.440 -0.699 1.00 0.25 C ATOM 677 C TYR A 41 -18.318 5.437 -0.827 1.00 0.29 C ATOM 678 O TYR A 41 -18.540 4.881 -1.884 1.00 0.35 O ATOM 679 CB TYR A 41 -15.847 5.696 -0.534 1.00 0.23 C ATOM 680 CG TYR A 41 -14.722 6.678 -0.733 1.00 0.25 C ATOM 681 CD1 TYR A 41 -14.348 7.517 0.315 1.00 1.04 C ATOM 682 CD2 TYR A 41 -14.067 6.754 -1.966 1.00 1.10 C ATOM 683 CE1 TYR A 41 -13.315 8.441 0.138 1.00 1.05 C ATOM 684 CE2 TYR A 41 -13.032 7.676 -2.149 1.00 1.12 C ATOM 685 CZ TYR A 41 -12.654 8.522 -1.097 1.00 0.34 C ATOM 686 OH TYR A 41 -11.633 9.434 -1.277 1.00 0.40 O ATOM 0 H TYR A 41 -16.719 7.211 1.240 1.00 0.27 H new ATOM 0 HA TYR A 41 -17.145 7.045 -1.606 1.00 0.25 H new ATOM 0 HB2 TYR A 41 -15.786 5.245 0.457 1.00 0.23 H new ATOM 0 HB3 TYR A 41 -15.775 4.885 -1.258 1.00 0.23 H new ATOM 0 HD1 TYR A 41 -14.857 7.453 1.265 1.00 1.04 H new ATOM 0 HD2 TYR A 41 -14.360 6.102 -2.775 1.00 1.10 H new ATOM 0 HE1 TYR A 41 -13.026 9.092 0.950 1.00 1.05 H new ATOM 0 HE2 TYR A 41 -12.524 7.736 -3.100 1.00 1.12 H new ATOM 0 HH TYR A 41 -11.283 9.358 -2.189 1.00 0.40 H new ATOM 696 N ARG A 42 -19.049 5.191 0.223 1.00 0.33 N ATOM 697 CA ARG A 42 -20.166 4.214 0.112 1.00 0.42 C ATOM 698 C ARG A 42 -21.163 4.695 -0.943 1.00 0.44 C ATOM 699 O ARG A 42 -21.690 3.915 -1.711 1.00 0.53 O ATOM 700 CB ARG A 42 -20.892 4.088 1.452 1.00 0.50 C ATOM 701 CG ARG A 42 -20.003 3.371 2.468 1.00 0.58 C ATOM 702 CD ARG A 42 -20.758 3.262 3.795 1.00 0.63 C ATOM 703 NE ARG A 42 -19.929 2.523 4.801 1.00 1.26 N ATOM 704 CZ ARG A 42 -19.538 1.293 4.600 1.00 1.66 C ATOM 705 NH1 ARG A 42 -19.972 0.619 3.570 1.00 1.95 N ATOM 706 NH2 ARG A 42 -18.745 0.717 5.460 1.00 2.51 N ATOM 0 H ARG A 42 -18.924 5.617 1.141 1.00 0.33 H new ATOM 0 HA ARG A 42 -19.756 3.245 -0.173 1.00 0.42 H new ATOM 0 HB2 ARG A 42 -21.158 5.077 1.824 1.00 0.50 H new ATOM 0 HB3 ARG A 42 -21.823 3.537 1.319 1.00 0.50 H new ATOM 0 HG2 ARG A 42 -19.737 2.379 2.103 1.00 0.58 H new ATOM 0 HG3 ARG A 42 -19.072 3.920 2.608 1.00 0.58 H new ATOM 0 HD2 ARG A 42 -20.996 4.258 4.170 1.00 0.63 H new ATOM 0 HD3 ARG A 42 -21.705 2.744 3.642 1.00 0.63 H new ATOM 0 HE ARG A 42 -19.663 2.993 5.666 1.00 1.26 H new ATOM 0 HH11 ARG A 42 -20.622 1.052 2.914 1.00 1.95 H new ATOM 0 HH12 ARG A 42 -19.661 -0.341 3.421 1.00 1.95 H new ATOM 0 HH21 ARG A 42 -18.432 1.227 6.286 1.00 2.51 H new ATOM 0 HH22 ARG A 42 -18.438 -0.243 5.307 1.00 2.51 H new ATOM 720 N GLU A 43 -21.435 5.969 -0.984 1.00 0.42 N ATOM 721 CA GLU A 43 -22.406 6.488 -1.987 1.00 0.48 C ATOM 722 C GLU A 43 -21.878 6.253 -3.400 1.00 0.45 C ATOM 723 O GLU A 43 -22.613 5.903 -4.302 1.00 0.66 O ATOM 724 CB GLU A 43 -22.631 7.981 -1.750 1.00 0.62 C ATOM 725 CG GLU A 43 -23.414 8.171 -0.449 1.00 1.27 C ATOM 726 CD GLU A 43 -23.589 9.664 -0.166 1.00 1.75 C ATOM 727 OE1 GLU A 43 -24.475 10.259 -0.759 1.00 2.34 O ATOM 728 OE2 GLU A 43 -22.836 10.187 0.638 1.00 2.28 O ATOM 0 H GLU A 43 -21.028 6.672 -0.368 1.00 0.42 H new ATOM 0 HA GLU A 43 -23.353 5.960 -1.879 1.00 0.48 H new ATOM 0 HB2 GLU A 43 -21.675 8.501 -1.692 1.00 0.62 H new ATOM 0 HB3 GLU A 43 -23.180 8.416 -2.586 1.00 0.62 H new ATOM 0 HG2 GLU A 43 -24.389 7.689 -0.526 1.00 1.27 H new ATOM 0 HG3 GLU A 43 -22.887 7.694 0.377 1.00 1.27 H new ATOM 735 N ASN A 44 -20.607 6.450 -3.589 1.00 0.44 N ATOM 736 CA ASN A 44 -19.989 6.250 -4.937 1.00 0.43 C ATOM 737 C ASN A 44 -19.173 4.956 -4.946 1.00 0.37 C ATOM 738 O ASN A 44 -18.099 4.886 -4.382 1.00 0.47 O ATOM 739 CB ASN A 44 -19.063 7.430 -5.246 1.00 0.54 C ATOM 740 CG ASN A 44 -19.887 8.715 -5.338 1.00 1.30 C ATOM 741 OD1 ASN A 44 -20.921 8.743 -5.976 1.00 2.01 O ATOM 742 ND2 ASN A 44 -19.471 9.790 -4.727 1.00 1.97 N ATOM 0 H ASN A 44 -19.957 6.745 -2.861 1.00 0.44 H new ATOM 0 HA ASN A 44 -20.776 6.187 -5.689 1.00 0.43 H new ATOM 0 HB2 ASN A 44 -18.306 7.526 -4.467 1.00 0.54 H new ATOM 0 HB3 ASN A 44 -18.535 7.256 -6.184 1.00 0.54 H new ATOM 0 HD21 ASN A 44 -20.013 10.652 -4.785 1.00 1.97 H new ATOM 0 HD22 ASN A 44 -18.603 9.769 -4.191 1.00 1.97 H new ATOM 749 N LYS A 45 -19.672 3.929 -5.586 1.00 0.49 N ATOM 750 CA LYS A 45 -18.928 2.634 -5.639 1.00 0.61 C ATOM 751 C LYS A 45 -18.143 2.519 -6.948 1.00 0.71 C ATOM 752 O LYS A 45 -17.030 2.033 -6.968 1.00 0.97 O ATOM 753 CB LYS A 45 -19.918 1.474 -5.537 1.00 0.76 C ATOM 754 CG LYS A 45 -20.501 1.420 -4.122 1.00 0.74 C ATOM 755 CD LYS A 45 -21.492 0.258 -4.019 1.00 0.93 C ATOM 756 CE LYS A 45 -22.059 0.196 -2.600 1.00 1.11 C ATOM 757 NZ LYS A 45 -21.002 -0.290 -1.669 1.00 1.68 N ATOM 0 H LYS A 45 -20.567 3.932 -6.076 1.00 0.49 H new ATOM 0 HA LYS A 45 -18.227 2.598 -4.805 1.00 0.61 H new ATOM 0 HB2 LYS A 45 -20.718 1.600 -6.266 1.00 0.76 H new ATOM 0 HB3 LYS A 45 -19.418 0.534 -5.772 1.00 0.76 H new ATOM 0 HG2 LYS A 45 -19.701 1.294 -3.393 1.00 0.74 H new ATOM 0 HG3 LYS A 45 -21.001 2.360 -3.888 1.00 0.74 H new ATOM 0 HD2 LYS A 45 -22.299 0.390 -4.739 1.00 0.93 H new ATOM 0 HD3 LYS A 45 -20.995 -0.681 -4.265 1.00 0.93 H new ATOM 0 HE2 LYS A 45 -22.407 1.182 -2.291 1.00 1.11 H new ATOM 0 HE3 LYS A 45 -22.921 -0.470 -2.569 1.00 1.11 H new ATOM 0 HZ1 LYS A 45 -21.439 -0.591 -0.775 1.00 1.68 H new ATOM 0 HZ2 LYS A 45 -20.504 -1.095 -2.099 1.00 1.68 H new ATOM 0 HZ3 LYS A 45 -20.324 0.477 -1.482 1.00 1.68 H new ATOM 771 N GLN A 46 -18.709 2.948 -8.043 1.00 0.95 N ATOM 772 CA GLN A 46 -17.981 2.844 -9.340 1.00 1.12 C ATOM 773 C GLN A 46 -16.985 3.998 -9.472 1.00 0.71 C ATOM 774 O GLN A 46 -17.237 5.101 -9.029 1.00 1.16 O ATOM 775 CB GLN A 46 -18.979 2.913 -10.498 1.00 1.90 C ATOM 776 CG GLN A 46 -19.819 1.635 -10.533 1.00 2.64 C ATOM 777 CD GLN A 46 -20.893 1.761 -11.616 1.00 3.38 C ATOM 778 OE1 GLN A 46 -21.207 2.852 -12.051 1.00 3.81 O ATOM 779 NE2 GLN A 46 -21.474 0.685 -12.074 1.00 3.98 N ATOM 0 H GLN A 46 -19.639 3.364 -8.096 1.00 0.95 H new ATOM 0 HA GLN A 46 -17.446 1.895 -9.369 1.00 1.12 H new ATOM 0 HB2 GLN A 46 -19.627 3.782 -10.381 1.00 1.90 H new ATOM 0 HB3 GLN A 46 -18.448 3.036 -11.442 1.00 1.90 H new ATOM 0 HG2 GLN A 46 -19.182 0.774 -10.735 1.00 2.64 H new ATOM 0 HG3 GLN A 46 -20.284 1.466 -9.562 1.00 2.64 H new ATOM 0 HE21 GLN A 46 -21.211 -0.231 -11.710 1.00 3.98 H new ATOM 0 HE22 GLN A 46 -22.191 0.760 -12.796 1.00 3.98 H new ATOM 788 N GLY A 47 -15.862 3.751 -10.096 1.00 0.78 N ATOM 789 CA GLY A 47 -14.842 4.825 -10.287 1.00 0.73 C ATOM 790 C GLY A 47 -13.683 4.653 -9.303 1.00 0.54 C ATOM 791 O GLY A 47 -12.585 4.297 -9.684 1.00 0.64 O ATOM 0 H GLY A 47 -15.606 2.843 -10.485 1.00 0.78 H new ATOM 0 HA2 GLY A 47 -14.465 4.797 -11.309 1.00 0.73 H new ATOM 0 HA3 GLY A 47 -15.304 5.802 -10.145 1.00 0.73 H new ATOM 795 N TRP A 48 -13.900 4.936 -8.048 1.00 0.44 N ATOM 796 CA TRP A 48 -12.790 4.823 -7.057 1.00 0.33 C ATOM 797 C TRP A 48 -12.406 3.359 -6.810 1.00 0.31 C ATOM 798 O TRP A 48 -11.308 3.070 -6.378 1.00 0.37 O ATOM 799 CB TRP A 48 -13.202 5.498 -5.738 1.00 0.36 C ATOM 800 CG TRP A 48 -14.091 4.613 -4.917 1.00 0.35 C ATOM 801 CD1 TRP A 48 -15.424 4.465 -5.092 1.00 0.37 C ATOM 802 CD2 TRP A 48 -13.734 3.772 -3.779 1.00 0.35 C ATOM 803 NE1 TRP A 48 -15.906 3.589 -4.138 1.00 0.37 N ATOM 804 CE2 TRP A 48 -14.905 3.131 -3.307 1.00 0.36 C ATOM 805 CE3 TRP A 48 -12.523 3.501 -3.119 1.00 0.37 C ATOM 806 CZ2 TRP A 48 -14.875 2.256 -2.219 1.00 0.39 C ATOM 807 CZ3 TRP A 48 -12.488 2.622 -2.024 1.00 0.41 C ATOM 808 CH2 TRP A 48 -13.661 2.000 -1.575 1.00 0.42 C ATOM 0 H TRP A 48 -14.795 5.240 -7.665 1.00 0.44 H new ATOM 0 HA TRP A 48 -11.915 5.329 -7.465 1.00 0.33 H new ATOM 0 HB2 TRP A 48 -12.310 5.751 -5.164 1.00 0.36 H new ATOM 0 HB3 TRP A 48 -13.718 6.433 -5.954 1.00 0.36 H new ATOM 0 HD1 TRP A 48 -16.015 4.952 -5.853 1.00 0.37 H new ATOM 0 HE1 TRP A 48 -16.885 3.314 -4.058 1.00 0.37 H new ATOM 0 HE3 TRP A 48 -11.612 3.973 -3.457 1.00 0.37 H new ATOM 0 HZ2 TRP A 48 -15.783 1.781 -1.878 1.00 0.39 H new ATOM 0 HZ3 TRP A 48 -11.551 2.424 -1.525 1.00 0.41 H new ATOM 0 HH2 TRP A 48 -13.627 1.324 -0.733 1.00 0.42 H new ATOM 819 N GLN A 49 -13.294 2.432 -7.045 1.00 0.41 N ATOM 820 CA GLN A 49 -12.950 1.005 -6.779 1.00 0.47 C ATOM 821 C GLN A 49 -11.747 0.553 -7.618 1.00 0.37 C ATOM 822 O GLN A 49 -10.811 -0.022 -7.104 1.00 0.38 O ATOM 823 CB GLN A 49 -14.155 0.117 -7.104 1.00 0.65 C ATOM 824 CG GLN A 49 -13.814 -1.341 -6.777 1.00 1.21 C ATOM 825 CD GLN A 49 -15.060 -2.213 -6.940 1.00 1.35 C ATOM 826 OE1 GLN A 49 -15.825 -2.033 -7.867 1.00 1.96 O ATOM 827 NE2 GLN A 49 -15.297 -3.158 -6.071 1.00 1.59 N ATOM 0 H GLN A 49 -14.234 2.597 -7.406 1.00 0.41 H new ATOM 0 HA GLN A 49 -12.687 0.912 -5.725 1.00 0.47 H new ATOM 0 HB2 GLN A 49 -15.023 0.437 -6.528 1.00 0.65 H new ATOM 0 HB3 GLN A 49 -14.418 0.213 -8.157 1.00 0.65 H new ATOM 0 HG2 GLN A 49 -13.022 -1.696 -7.436 1.00 1.21 H new ATOM 0 HG3 GLN A 49 -13.437 -1.416 -5.757 1.00 1.21 H new ATOM 0 HE21 GLN A 49 -14.654 -3.308 -5.293 1.00 1.59 H new ATOM 0 HE22 GLN A 49 -16.125 -3.746 -6.170 1.00 1.59 H new ATOM 836 N ASN A 50 -11.765 0.784 -8.901 1.00 0.37 N ATOM 837 CA ASN A 50 -10.622 0.337 -9.755 1.00 0.39 C ATOM 838 C ASN A 50 -9.390 1.223 -9.545 1.00 0.34 C ATOM 839 O ASN A 50 -8.268 0.766 -9.646 1.00 0.39 O ATOM 840 CB ASN A 50 -11.026 0.383 -11.231 1.00 0.53 C ATOM 841 CG ASN A 50 -12.014 -0.746 -11.531 1.00 0.63 C ATOM 842 OD1 ASN A 50 -12.106 -1.703 -10.787 1.00 1.25 O ATOM 843 ND2 ASN A 50 -12.745 -0.686 -12.610 1.00 1.28 N ATOM 0 H ASN A 50 -12.518 1.261 -9.397 1.00 0.37 H new ATOM 0 HA ASN A 50 -10.370 -0.684 -9.467 1.00 0.39 H new ATOM 0 HB2 ASN A 50 -11.479 1.347 -11.464 1.00 0.53 H new ATOM 0 HB3 ASN A 50 -10.143 0.284 -11.863 1.00 0.53 H new ATOM 0 HD21 ASN A 50 -13.394 -1.442 -12.829 1.00 1.28 H new ATOM 0 HD22 ASN A 50 -12.668 0.117 -13.234 1.00 1.28 H new ATOM 850 N SER A 51 -9.581 2.486 -9.288 1.00 0.31 N ATOM 851 CA SER A 51 -8.411 3.395 -9.114 1.00 0.36 C ATOM 852 C SER A 51 -7.530 2.929 -7.952 1.00 0.37 C ATOM 853 O SER A 51 -6.322 3.047 -7.998 1.00 0.50 O ATOM 854 CB SER A 51 -8.912 4.813 -8.832 1.00 0.38 C ATOM 855 OG SER A 51 -9.500 4.854 -7.539 1.00 1.49 O ATOM 0 H SER A 51 -10.494 2.929 -9.191 1.00 0.31 H new ATOM 0 HA SER A 51 -7.818 3.381 -10.028 1.00 0.36 H new ATOM 0 HB2 SER A 51 -8.086 5.522 -8.891 1.00 0.38 H new ATOM 0 HB3 SER A 51 -9.641 5.110 -9.586 1.00 0.38 H new ATOM 0 HG SER A 51 -10.059 4.060 -7.409 1.00 1.49 H new ATOM 861 N ILE A 52 -8.114 2.417 -6.905 1.00 0.33 N ATOM 862 CA ILE A 52 -7.293 1.966 -5.743 1.00 0.43 C ATOM 863 C ILE A 52 -6.311 0.869 -6.178 1.00 0.42 C ATOM 864 O ILE A 52 -5.132 0.932 -5.894 1.00 0.47 O ATOM 865 CB ILE A 52 -8.235 1.419 -4.660 1.00 0.51 C ATOM 866 CG1 ILE A 52 -9.096 2.563 -4.082 1.00 0.62 C ATOM 867 CG2 ILE A 52 -7.423 0.745 -3.548 1.00 0.64 C ATOM 868 CD1 ILE A 52 -8.356 3.319 -2.970 1.00 0.64 C ATOM 0 H ILE A 52 -9.121 2.291 -6.802 1.00 0.33 H new ATOM 0 HA ILE A 52 -6.720 2.807 -5.353 1.00 0.43 H new ATOM 0 HB ILE A 52 -8.896 0.676 -5.106 1.00 0.51 H new ATOM 0 HG12 ILE A 52 -9.363 3.257 -4.879 1.00 0.62 H new ATOM 0 HG13 ILE A 52 -10.027 2.156 -3.689 1.00 0.62 H new ATOM 0 HG21 ILE A 52 -8.100 0.361 -2.785 1.00 0.64 H new ATOM 0 HG22 ILE A 52 -6.844 -0.078 -3.968 1.00 0.64 H new ATOM 0 HG23 ILE A 52 -6.746 1.472 -3.099 1.00 0.64 H new ATOM 0 HD11 ILE A 52 -8.992 4.117 -2.587 1.00 0.64 H new ATOM 0 HD12 ILE A 52 -8.112 2.630 -2.162 1.00 0.64 H new ATOM 0 HD13 ILE A 52 -7.438 3.748 -3.371 1.00 0.64 H new ATOM 880 N ARG A 53 -6.790 -0.136 -6.858 1.00 0.45 N ATOM 881 CA ARG A 53 -5.895 -1.246 -7.307 1.00 0.53 C ATOM 882 C ARG A 53 -4.948 -0.763 -8.408 1.00 0.49 C ATOM 883 O ARG A 53 -3.790 -1.127 -8.443 1.00 0.47 O ATOM 884 CB ARG A 53 -6.757 -2.394 -7.828 1.00 0.76 C ATOM 885 CG ARG A 53 -7.481 -3.036 -6.650 1.00 0.56 C ATOM 886 CD ARG A 53 -8.583 -3.964 -7.161 1.00 0.37 C ATOM 887 NE ARG A 53 -8.013 -4.914 -8.158 1.00 1.42 N ATOM 888 CZ ARG A 53 -8.701 -5.958 -8.533 1.00 1.74 C ATOM 889 NH1 ARG A 53 -9.893 -6.162 -8.042 1.00 1.58 N ATOM 890 NH2 ARG A 53 -8.201 -6.793 -9.401 1.00 2.76 N ATOM 0 H ARG A 53 -7.769 -0.239 -7.125 1.00 0.45 H new ATOM 0 HA ARG A 53 -5.292 -1.585 -6.465 1.00 0.53 H new ATOM 0 HB2 ARG A 53 -7.477 -2.024 -8.558 1.00 0.76 H new ATOM 0 HB3 ARG A 53 -6.136 -3.131 -8.337 1.00 0.76 H new ATOM 0 HG2 ARG A 53 -6.774 -3.598 -6.040 1.00 0.56 H new ATOM 0 HG3 ARG A 53 -7.910 -2.264 -6.011 1.00 0.56 H new ATOM 0 HD2 ARG A 53 -9.024 -4.514 -6.330 1.00 0.37 H new ATOM 0 HD3 ARG A 53 -9.383 -3.380 -7.616 1.00 0.37 H new ATOM 0 HE ARG A 53 -7.085 -4.748 -8.547 1.00 1.42 H new ATOM 0 HH11 ARG A 53 -10.285 -5.506 -7.366 1.00 1.58 H new ATOM 0 HH12 ARG A 53 -10.432 -6.977 -8.334 1.00 1.58 H new ATOM 0 HH21 ARG A 53 -7.271 -6.631 -9.788 1.00 2.76 H new ATOM 0 HH22 ARG A 53 -8.740 -7.608 -9.693 1.00 2.76 H new ATOM 904 N HIS A 54 -5.425 0.052 -9.310 1.00 0.52 N ATOM 905 CA HIS A 54 -4.535 0.541 -10.400 1.00 0.59 C ATOM 906 C HIS A 54 -3.368 1.294 -9.771 1.00 0.53 C ATOM 907 O HIS A 54 -2.235 1.173 -10.194 1.00 0.59 O ATOM 908 CB HIS A 54 -5.305 1.482 -11.332 1.00 0.67 C ATOM 909 CG HIS A 54 -6.319 0.711 -12.136 1.00 1.12 C ATOM 910 ND1 HIS A 54 -6.477 -0.632 -12.395 1.00 1.81 N flip ATOM 911 CD2 HIS A 54 -7.355 1.345 -12.804 1.00 1.99 C flip ATOM 912 CE1 HIS A 54 -7.591 -0.824 -13.208 1.00 2.38 C flip ATOM 913 NE2 HIS A 54 -8.081 0.399 -13.424 1.00 2.48 N flip ATOM 0 H HIS A 54 -6.384 0.398 -9.339 1.00 0.52 H new ATOM 0 HA HIS A 54 -4.172 -0.306 -10.982 1.00 0.59 H new ATOM 0 HB2 HIS A 54 -5.806 2.254 -10.747 1.00 0.67 H new ATOM 0 HB3 HIS A 54 -4.611 1.990 -12.001 1.00 0.67 H new ATOM 0 HD2 HIS A 54 -7.545 2.408 -12.823 1.00 1.99 H new ATOM 0 HE1 HIS A 54 -7.976 -1.761 -13.583 1.00 2.38 H new ATOM 0 HE2 HIS A 54 -8.907 0.592 -13.991 1.00 2.48 H new ATOM 921 N ASN A 55 -3.631 2.059 -8.751 1.00 0.46 N ATOM 922 CA ASN A 55 -2.530 2.804 -8.087 1.00 0.50 C ATOM 923 C ASN A 55 -1.515 1.786 -7.568 1.00 0.45 C ATOM 924 O ASN A 55 -0.319 1.984 -7.650 1.00 0.51 O ATOM 925 CB ASN A 55 -3.098 3.593 -6.907 1.00 0.53 C ATOM 926 CG ASN A 55 -3.963 4.740 -7.429 1.00 1.27 C ATOM 927 OD1 ASN A 55 -3.706 5.278 -8.488 1.00 2.07 O ATOM 928 ND2 ASN A 55 -4.992 5.132 -6.730 1.00 1.97 N ATOM 0 H ASN A 55 -4.558 2.200 -8.350 1.00 0.46 H new ATOM 0 HA ASN A 55 -2.057 3.491 -8.788 1.00 0.50 H new ATOM 0 HB2 ASN A 55 -3.691 2.937 -6.269 1.00 0.53 H new ATOM 0 HB3 ASN A 55 -2.287 3.985 -6.294 1.00 0.53 H new ATOM 0 HD21 ASN A 55 -5.582 5.891 -7.072 1.00 1.97 H new ATOM 0 HD22 ASN A 55 -5.207 4.680 -5.841 1.00 1.97 H new ATOM 935 N LEU A 56 -1.990 0.693 -7.037 1.00 0.39 N ATOM 936 CA LEU A 56 -1.060 -0.345 -6.513 1.00 0.39 C ATOM 937 C LEU A 56 -0.276 -0.967 -7.673 1.00 0.44 C ATOM 938 O LEU A 56 0.904 -1.235 -7.559 1.00 0.78 O ATOM 939 CB LEU A 56 -1.852 -1.434 -5.782 1.00 0.44 C ATOM 940 CG LEU A 56 -2.441 -0.870 -4.479 1.00 0.50 C ATOM 941 CD1 LEU A 56 -3.370 -1.916 -3.852 1.00 0.65 C ATOM 942 CD2 LEU A 56 -1.318 -0.510 -3.486 1.00 0.53 C ATOM 0 H LEU A 56 -2.982 0.474 -6.944 1.00 0.39 H new ATOM 0 HA LEU A 56 -0.364 0.119 -5.814 1.00 0.39 H new ATOM 0 HB2 LEU A 56 -2.653 -1.805 -6.422 1.00 0.44 H new ATOM 0 HB3 LEU A 56 -1.203 -2.281 -5.561 1.00 0.44 H new ATOM 0 HG LEU A 56 -3.003 0.036 -4.707 1.00 0.50 H new ATOM 0 HD11 LEU A 56 -3.791 -1.521 -2.927 1.00 0.65 H new ATOM 0 HD12 LEU A 56 -4.177 -2.149 -4.547 1.00 0.65 H new ATOM 0 HD13 LEU A 56 -2.804 -2.822 -3.635 1.00 0.65 H new ATOM 0 HD21 LEU A 56 -1.756 -0.113 -2.570 1.00 0.53 H new ATOM 0 HD22 LEU A 56 -0.738 -1.403 -3.253 1.00 0.53 H new ATOM 0 HD23 LEU A 56 -0.665 0.241 -3.932 1.00 0.53 H new ATOM 954 N SER A 57 -0.917 -1.204 -8.786 1.00 0.55 N ATOM 955 CA SER A 57 -0.199 -1.813 -9.943 1.00 0.61 C ATOM 956 C SER A 57 0.698 -0.769 -10.610 1.00 0.64 C ATOM 957 O SER A 57 1.862 -1.011 -10.863 1.00 0.69 O ATOM 958 CB SER A 57 -1.215 -2.332 -10.962 1.00 0.71 C ATOM 959 OG SER A 57 -1.933 -1.236 -11.510 1.00 1.60 O ATOM 0 H SER A 57 -1.904 -1.003 -8.944 1.00 0.55 H new ATOM 0 HA SER A 57 0.415 -2.639 -9.584 1.00 0.61 H new ATOM 0 HB2 SER A 57 -0.705 -2.880 -11.754 1.00 0.71 H new ATOM 0 HB3 SER A 57 -1.903 -3.029 -10.484 1.00 0.71 H new ATOM 0 HG SER A 57 -2.584 -1.566 -12.164 1.00 1.60 H new ATOM 965 N LEU A 58 0.172 0.389 -10.903 1.00 0.65 N ATOM 966 CA LEU A 58 1.007 1.437 -11.557 1.00 0.73 C ATOM 967 C LEU A 58 2.128 1.854 -10.607 1.00 0.69 C ATOM 968 O LEU A 58 3.253 2.065 -11.013 1.00 0.76 O ATOM 969 CB LEU A 58 0.148 2.663 -11.866 1.00 0.81 C ATOM 970 CG LEU A 58 -0.895 2.332 -12.943 1.00 0.95 C ATOM 971 CD1 LEU A 58 -2.036 3.351 -12.883 1.00 1.38 C ATOM 972 CD2 LEU A 58 -0.262 2.390 -14.340 1.00 1.31 C ATOM 0 H LEU A 58 -0.796 0.654 -10.719 1.00 0.65 H new ATOM 0 HA LEU A 58 1.425 1.036 -12.481 1.00 0.73 H new ATOM 0 HB2 LEU A 58 -0.352 3.002 -10.959 1.00 0.81 H new ATOM 0 HB3 LEU A 58 0.782 3.482 -12.205 1.00 0.81 H new ATOM 0 HG LEU A 58 -1.274 1.327 -12.758 1.00 0.95 H new ATOM 0 HD11 LEU A 58 -2.775 3.115 -13.648 1.00 1.38 H new ATOM 0 HD12 LEU A 58 -2.506 3.314 -11.900 1.00 1.38 H new ATOM 0 HD13 LEU A 58 -1.640 4.351 -13.058 1.00 1.38 H new ATOM 0 HD21 LEU A 58 -1.016 2.153 -15.091 1.00 1.31 H new ATOM 0 HD22 LEU A 58 0.128 3.391 -14.521 1.00 1.31 H new ATOM 0 HD23 LEU A 58 0.551 1.667 -14.401 1.00 1.31 H new ATOM 984 N ASN A 59 1.828 1.974 -9.342 1.00 0.62 N ATOM 985 CA ASN A 59 2.876 2.377 -8.364 1.00 0.61 C ATOM 986 C ASN A 59 3.654 1.129 -7.949 1.00 0.56 C ATOM 987 O ASN A 59 3.109 0.200 -7.385 1.00 0.52 O ATOM 988 CB ASN A 59 2.213 3.029 -7.143 1.00 0.64 C ATOM 989 CG ASN A 59 3.229 3.916 -6.417 1.00 0.83 C ATOM 990 OD1 ASN A 59 4.265 3.449 -5.990 1.00 1.42 O ATOM 991 ND2 ASN A 59 2.978 5.189 -6.271 1.00 1.29 N ATOM 0 H ASN A 59 0.903 1.810 -8.945 1.00 0.62 H new ATOM 0 HA ASN A 59 3.559 3.099 -8.811 1.00 0.61 H new ATOM 0 HB2 ASN A 59 1.355 3.624 -7.457 1.00 0.64 H new ATOM 0 HB3 ASN A 59 1.838 2.261 -6.467 1.00 0.64 H new ATOM 0 HD21 ASN A 59 3.652 5.791 -5.798 1.00 1.29 H new ATOM 0 HD22 ASN A 59 2.108 5.582 -6.630 1.00 1.29 H new ATOM 998 N GLU A 60 4.922 1.092 -8.248 1.00 0.62 N ATOM 999 CA GLU A 60 5.745 -0.101 -7.906 1.00 0.65 C ATOM 1000 C GLU A 60 6.330 0.054 -6.500 1.00 0.58 C ATOM 1001 O GLU A 60 7.058 -0.795 -6.026 1.00 0.55 O ATOM 1002 CB GLU A 60 6.876 -0.217 -8.926 1.00 0.84 C ATOM 1003 CG GLU A 60 6.276 -0.370 -10.327 1.00 0.97 C ATOM 1004 CD GLU A 60 7.404 -0.462 -11.356 1.00 1.52 C ATOM 1005 OE1 GLU A 60 7.844 -1.567 -11.627 1.00 2.02 O ATOM 1006 OE2 GLU A 60 7.810 0.575 -11.854 1.00 2.17 O ATOM 0 H GLU A 60 5.427 1.843 -8.718 1.00 0.62 H new ATOM 0 HA GLU A 60 5.126 -0.998 -7.929 1.00 0.65 H new ATOM 0 HB2 GLU A 60 7.512 0.667 -8.884 1.00 0.84 H new ATOM 0 HB3 GLU A 60 7.507 -1.075 -8.692 1.00 0.84 H new ATOM 0 HG2 GLU A 60 5.654 -1.264 -10.372 1.00 0.97 H new ATOM 0 HG3 GLU A 60 5.631 0.479 -10.553 1.00 0.97 H new ATOM 1013 N CYS A 61 6.015 1.125 -5.827 1.00 0.62 N ATOM 1014 CA CYS A 61 6.554 1.320 -4.452 1.00 0.65 C ATOM 1015 C CYS A 61 6.085 0.161 -3.575 1.00 0.53 C ATOM 1016 O CYS A 61 6.822 -0.350 -2.754 1.00 0.57 O ATOM 1017 CB CYS A 61 6.032 2.634 -3.870 1.00 0.78 C ATOM 1018 SG CYS A 61 6.688 4.023 -4.828 1.00 1.56 S ATOM 0 H CYS A 61 5.410 1.872 -6.168 1.00 0.62 H new ATOM 0 HA CYS A 61 7.643 1.353 -4.486 1.00 0.65 H new ATOM 0 HB2 CYS A 61 4.942 2.646 -3.892 1.00 0.78 H new ATOM 0 HB3 CYS A 61 6.331 2.725 -2.826 1.00 0.78 H new ATOM 0 HG CYS A 61 5.846 4.339 -5.767 1.00 1.56 H new ATOM 1024 N PHE A 62 4.860 -0.255 -3.743 1.00 0.46 N ATOM 1025 CA PHE A 62 4.337 -1.379 -2.921 1.00 0.40 C ATOM 1026 C PHE A 62 4.855 -2.699 -3.496 1.00 0.44 C ATOM 1027 O PHE A 62 5.018 -2.841 -4.692 1.00 0.55 O ATOM 1028 CB PHE A 62 2.809 -1.382 -2.980 1.00 0.44 C ATOM 1029 CG PHE A 62 2.282 -0.050 -2.509 1.00 0.40 C ATOM 1030 CD1 PHE A 62 2.045 0.170 -1.148 1.00 1.29 C ATOM 1031 CD2 PHE A 62 2.028 0.967 -3.437 1.00 1.27 C ATOM 1032 CE1 PHE A 62 1.554 1.407 -0.716 1.00 1.32 C ATOM 1033 CE2 PHE A 62 1.538 2.204 -3.005 1.00 1.32 C ATOM 1034 CZ PHE A 62 1.300 2.424 -1.644 1.00 0.59 C ATOM 0 H PHE A 62 4.199 0.136 -4.415 1.00 0.46 H new ATOM 0 HA PHE A 62 4.667 -1.263 -1.889 1.00 0.40 H new ATOM 0 HB2 PHE A 62 2.475 -1.577 -3.999 1.00 0.44 H new ATOM 0 HB3 PHE A 62 2.412 -2.183 -2.356 1.00 0.44 H new ATOM 0 HD1 PHE A 62 2.241 -0.614 -0.432 1.00 1.29 H new ATOM 0 HD2 PHE A 62 2.211 0.796 -4.488 1.00 1.27 H new ATOM 0 HE1 PHE A 62 1.371 1.577 0.335 1.00 1.32 H new ATOM 0 HE2 PHE A 62 1.344 2.988 -3.721 1.00 1.32 H new ATOM 0 HZ PHE A 62 0.920 3.378 -1.309 1.00 0.59 H new ATOM 1044 N VAL A 63 5.108 -3.664 -2.651 1.00 0.46 N ATOM 1045 CA VAL A 63 5.612 -4.990 -3.125 1.00 0.55 C ATOM 1046 C VAL A 63 4.623 -6.070 -2.681 1.00 0.45 C ATOM 1047 O VAL A 63 4.236 -6.129 -1.530 1.00 0.45 O ATOM 1048 CB VAL A 63 6.980 -5.253 -2.494 1.00 0.74 C ATOM 1049 CG1 VAL A 63 7.537 -6.585 -3.003 1.00 0.85 C ATOM 1050 CG2 VAL A 63 7.939 -4.120 -2.867 1.00 0.91 C ATOM 0 H VAL A 63 4.986 -3.590 -1.641 1.00 0.46 H new ATOM 0 HA VAL A 63 5.707 -4.999 -4.211 1.00 0.55 H new ATOM 0 HB VAL A 63 6.875 -5.299 -1.410 1.00 0.74 H new ATOM 0 HG11 VAL A 63 8.512 -6.768 -2.551 1.00 0.85 H new ATOM 0 HG12 VAL A 63 6.855 -7.391 -2.734 1.00 0.85 H new ATOM 0 HG13 VAL A 63 7.642 -6.545 -4.087 1.00 0.85 H new ATOM 0 HG21 VAL A 63 8.914 -4.306 -2.418 1.00 0.91 H new ATOM 0 HG22 VAL A 63 8.042 -4.072 -3.951 1.00 0.91 H new ATOM 0 HG23 VAL A 63 7.545 -3.173 -2.498 1.00 0.91 H new ATOM 1060 N LYS A 64 4.201 -6.921 -3.577 1.00 0.53 N ATOM 1061 CA LYS A 64 3.229 -7.982 -3.183 1.00 0.56 C ATOM 1062 C LYS A 64 3.897 -8.971 -2.227 1.00 0.54 C ATOM 1063 O LYS A 64 5.035 -9.357 -2.410 1.00 0.77 O ATOM 1064 CB LYS A 64 2.747 -8.737 -4.425 1.00 0.84 C ATOM 1065 CG LYS A 64 1.849 -7.838 -5.277 1.00 0.94 C ATOM 1066 CD LYS A 64 1.386 -8.622 -6.507 1.00 1.11 C ATOM 1067 CE LYS A 64 0.485 -7.746 -7.378 1.00 1.05 C ATOM 1068 NZ LYS A 64 0.202 -8.448 -8.662 1.00 1.81 N ATOM 0 H LYS A 64 4.484 -6.928 -4.557 1.00 0.53 H new ATOM 0 HA LYS A 64 2.379 -7.511 -2.689 1.00 0.56 H new ATOM 0 HB2 LYS A 64 3.603 -9.069 -5.012 1.00 0.84 H new ATOM 0 HB3 LYS A 64 2.200 -9.631 -4.126 1.00 0.84 H new ATOM 0 HG2 LYS A 64 0.989 -7.506 -4.696 1.00 0.94 H new ATOM 0 HG3 LYS A 64 2.392 -6.944 -5.583 1.00 0.94 H new ATOM 0 HD2 LYS A 64 2.250 -8.955 -7.083 1.00 1.11 H new ATOM 0 HD3 LYS A 64 0.846 -9.517 -6.196 1.00 1.11 H new ATOM 0 HE2 LYS A 64 -0.447 -7.531 -6.855 1.00 1.05 H new ATOM 0 HE3 LYS A 64 0.969 -6.789 -7.573 1.00 1.05 H new ATOM 0 HZ1 LYS A 64 -0.411 -7.853 -9.255 1.00 1.81 H new ATOM 0 HZ2 LYS A 64 1.095 -8.631 -9.162 1.00 1.81 H new ATOM 0 HZ3 LYS A 64 -0.276 -9.350 -8.466 1.00 1.81 H new ATOM 1082 N VAL A 65 3.185 -9.391 -1.213 1.00 0.50 N ATOM 1083 CA VAL A 65 3.738 -10.368 -0.226 1.00 0.57 C ATOM 1084 C VAL A 65 2.975 -11.695 -0.371 1.00 0.63 C ATOM 1085 O VAL A 65 1.773 -11.721 -0.200 1.00 0.84 O ATOM 1086 CB VAL A 65 3.518 -9.827 1.185 1.00 0.69 C ATOM 1087 CG1 VAL A 65 4.070 -10.820 2.209 1.00 1.28 C ATOM 1088 CG2 VAL A 65 4.238 -8.485 1.341 1.00 0.69 C ATOM 0 H VAL A 65 2.228 -9.093 -1.024 1.00 0.50 H new ATOM 0 HA VAL A 65 4.802 -10.521 -0.404 1.00 0.57 H new ATOM 0 HB VAL A 65 2.450 -9.688 1.352 1.00 0.69 H new ATOM 0 HG11 VAL A 65 3.912 -10.431 3.215 1.00 1.28 H new ATOM 0 HG12 VAL A 65 3.555 -11.775 2.104 1.00 1.28 H new ATOM 0 HG13 VAL A 65 5.137 -10.962 2.039 1.00 1.28 H new ATOM 0 HG21 VAL A 65 4.079 -8.102 2.349 1.00 0.69 H new ATOM 0 HG22 VAL A 65 5.306 -8.623 1.169 1.00 0.69 H new ATOM 0 HG23 VAL A 65 3.843 -7.774 0.616 1.00 0.69 H new ATOM 1098 N PRO A 66 3.629 -12.788 -0.688 1.00 0.81 N ATOM 1099 CA PRO A 66 2.930 -14.094 -0.855 1.00 0.96 C ATOM 1100 C PRO A 66 2.546 -14.724 0.490 1.00 0.95 C ATOM 1101 O PRO A 66 2.823 -14.184 1.542 1.00 1.13 O ATOM 1102 CB PRO A 66 3.952 -14.959 -1.601 1.00 1.25 C ATOM 1103 CG PRO A 66 5.286 -14.415 -1.197 1.00 1.65 C ATOM 1104 CD PRO A 66 5.082 -12.921 -0.917 1.00 1.18 C ATOM 0 HA PRO A 66 1.986 -13.989 -1.390 1.00 0.96 H new ATOM 0 HB2 PRO A 66 3.855 -16.010 -1.327 1.00 1.25 H new ATOM 0 HB3 PRO A 66 3.810 -14.896 -2.680 1.00 1.25 H new ATOM 0 HG2 PRO A 66 5.662 -14.928 -0.311 1.00 1.65 H new ATOM 0 HG3 PRO A 66 6.021 -14.564 -1.988 1.00 1.65 H new ATOM 0 HD2 PRO A 66 5.653 -12.598 -0.047 1.00 1.18 H new ATOM 0 HD3 PRO A 66 5.410 -12.310 -1.758 1.00 1.18 H new ATOM 1265 N TYR A 77 -0.531 -10.406 0.872 1.00 0.60 N ATOM 1266 CA TYR A 77 -0.676 -9.138 1.640 1.00 0.46 C ATOM 1267 C TYR A 77 0.101 -8.025 0.935 1.00 0.38 C ATOM 1268 O TYR A 77 0.990 -8.280 0.146 1.00 0.50 O ATOM 1269 CB TYR A 77 -0.120 -9.305 3.055 1.00 0.65 C ATOM 1270 CG TYR A 77 -0.679 -10.553 3.694 1.00 0.53 C ATOM 1271 CD1 TYR A 77 -0.046 -11.785 3.489 1.00 1.39 C ATOM 1272 CD2 TYR A 77 -1.820 -10.479 4.501 1.00 1.23 C ATOM 1273 CE1 TYR A 77 -0.553 -12.943 4.088 1.00 1.38 C ATOM 1274 CE2 TYR A 77 -2.330 -11.638 5.100 1.00 1.32 C ATOM 1275 CZ TYR A 77 -1.696 -12.871 4.893 1.00 0.70 C ATOM 1276 OH TYR A 77 -2.197 -14.011 5.487 1.00 0.90 O ATOM 0 HA TYR A 77 -1.734 -8.884 1.696 1.00 0.46 H new ATOM 0 HB2 TYR A 77 0.968 -9.362 3.021 1.00 0.65 H new ATOM 0 HB3 TYR A 77 -0.375 -8.434 3.658 1.00 0.65 H new ATOM 0 HD1 TYR A 77 0.835 -11.841 2.867 1.00 1.39 H new ATOM 0 HD2 TYR A 77 -2.307 -9.529 4.662 1.00 1.23 H new ATOM 0 HE1 TYR A 77 -0.063 -13.892 3.929 1.00 1.38 H new ATOM 0 HE2 TYR A 77 -3.212 -11.582 5.721 1.00 1.32 H new ATOM 0 HH TYR A 77 -2.992 -13.784 6.012 1.00 0.90 H new ATOM 1286 N TRP A 78 -0.229 -6.793 1.223 1.00 0.32 N ATOM 1287 CA TRP A 78 0.476 -5.638 0.591 1.00 0.31 C ATOM 1288 C TRP A 78 1.265 -4.887 1.664 1.00 0.32 C ATOM 1289 O TRP A 78 0.809 -4.717 2.778 1.00 0.38 O ATOM 1290 CB TRP A 78 -0.563 -4.705 -0.035 1.00 0.34 C ATOM 1291 CG TRP A 78 -1.161 -5.372 -1.232 1.00 0.34 C ATOM 1292 CD1 TRP A 78 -2.155 -6.288 -1.203 1.00 0.44 C ATOM 1293 CD2 TRP A 78 -0.815 -5.189 -2.635 1.00 0.32 C ATOM 1294 NE1 TRP A 78 -2.441 -6.680 -2.499 1.00 0.46 N ATOM 1295 CE2 TRP A 78 -1.640 -6.029 -3.418 1.00 0.38 C ATOM 1296 CE3 TRP A 78 0.127 -4.383 -3.293 1.00 0.37 C ATOM 1297 CZ2 TRP A 78 -1.532 -6.064 -4.811 1.00 0.43 C ATOM 1298 CZ3 TRP A 78 0.239 -4.416 -4.691 1.00 0.45 C ATOM 1299 CH2 TRP A 78 -0.588 -5.253 -5.449 1.00 0.46 C ATOM 0 H TRP A 78 -0.967 -6.535 1.878 1.00 0.32 H new ATOM 0 HA TRP A 78 1.160 -5.991 -0.181 1.00 0.31 H new ATOM 0 HB2 TRP A 78 -1.341 -4.467 0.691 1.00 0.34 H new ATOM 0 HB3 TRP A 78 -0.097 -3.763 -0.323 1.00 0.34 H new ATOM 0 HD1 TRP A 78 -2.646 -6.654 -0.313 1.00 0.44 H new ATOM 0 HE1 TRP A 78 -3.155 -7.365 -2.746 1.00 0.46 H new ATOM 0 HE3 TRP A 78 0.770 -3.733 -2.719 1.00 0.37 H new ATOM 0 HZ2 TRP A 78 -2.173 -6.712 -5.390 1.00 0.43 H new ATOM 0 HZ3 TRP A 78 0.968 -3.791 -5.186 1.00 0.45 H new ATOM 0 HH2 TRP A 78 -0.497 -5.273 -6.525 1.00 0.46 H new ATOM 1310 N THR A 79 2.455 -4.448 1.345 1.00 0.33 N ATOM 1311 CA THR A 79 3.291 -3.723 2.348 1.00 0.37 C ATOM 1312 C THR A 79 4.074 -2.600 1.659 1.00 0.40 C ATOM 1313 O THR A 79 4.252 -2.604 0.457 1.00 0.45 O ATOM 1314 CB THR A 79 4.267 -4.713 2.993 1.00 0.49 C ATOM 1315 OG1 THR A 79 4.939 -4.078 4.072 1.00 0.55 O ATOM 1316 CG2 THR A 79 5.290 -5.182 1.956 1.00 0.56 C ATOM 0 H THR A 79 2.886 -4.561 0.427 1.00 0.33 H new ATOM 0 HA THR A 79 2.649 -3.287 3.113 1.00 0.37 H new ATOM 0 HB THR A 79 3.714 -5.575 3.365 1.00 0.49 H new ATOM 0 HG1 THR A 79 5.562 -4.710 4.487 1.00 0.55 H new ATOM 0 HG21 THR A 79 5.982 -5.886 2.419 1.00 0.56 H new ATOM 0 HG22 THR A 79 4.773 -5.672 1.131 1.00 0.56 H new ATOM 0 HG23 THR A 79 5.845 -4.323 1.578 1.00 0.56 H new ATOM 1324 N LEU A 80 4.542 -1.640 2.414 1.00 0.45 N ATOM 1325 CA LEU A 80 5.318 -0.516 1.812 1.00 0.53 C ATOM 1326 C LEU A 80 6.559 -1.069 1.108 1.00 0.74 C ATOM 1327 O LEU A 80 6.474 -1.889 0.215 1.00 1.42 O ATOM 1328 CB LEU A 80 5.759 0.448 2.922 1.00 0.54 C ATOM 1329 CG LEU A 80 4.543 1.033 3.649 1.00 0.63 C ATOM 1330 CD1 LEU A 80 5.027 1.825 4.867 1.00 0.86 C ATOM 1331 CD2 LEU A 80 3.759 1.963 2.710 1.00 0.81 C ATOM 0 H LEU A 80 4.419 -1.586 3.425 1.00 0.45 H new ATOM 0 HA LEU A 80 4.692 0.010 1.091 1.00 0.53 H new ATOM 0 HB2 LEU A 80 6.396 -0.077 3.634 1.00 0.54 H new ATOM 0 HB3 LEU A 80 6.355 1.254 2.494 1.00 0.54 H new ATOM 0 HG LEU A 80 3.887 0.222 3.966 1.00 0.63 H new ATOM 0 HD11 LEU A 80 4.169 2.246 5.392 1.00 0.86 H new ATOM 0 HD12 LEU A 80 5.574 1.162 5.538 1.00 0.86 H new ATOM 0 HD13 LEU A 80 5.683 2.631 4.539 1.00 0.86 H new ATOM 0 HD21 LEU A 80 2.898 2.372 3.239 1.00 0.81 H new ATOM 0 HD22 LEU A 80 4.405 2.778 2.383 1.00 0.81 H new ATOM 0 HD23 LEU A 80 3.418 1.400 1.842 1.00 0.81 H new