USER MOD reduce.3.24.130724 H: found=0, std=0, add=640, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 642 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 65 HIS : no HE2:sc= 0.279 K(o=1.3,f=-3.9) USER MOD Set 1.2: B 95 THR OG1 : rot -46:sc= 0.972 USER MOD Set 2.1: A 10 CYS SG : rot 180:sc= 1.09 USER MOD Set 2.2: A 81 THR OG1 : rot -60:sc= 1.37 USER MOD Single : A 8 GLN : amide:sc= -0.504 K(o=-0.5,f=-1.1) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= -1.16 USER MOD Single : A 28 ASN : amide:sc= -2.64! K(o=-2.6!,f=-0.76) USER MOD Single : A 33 GLN : amide:sc= -0.102 X(o=-0.1,f=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 47 GLN : amide:sc= 0 K(o=0,f=-2!) USER MOD Single : A 48 THR OG1 : rot 180:sc= -0.138 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 ASN : amide:sc= -0.143 K(o=-0.14,f=-5.5!) USER MOD Single : A 58 THR OG1 : rot 27:sc= 1.11 USER MOD Single : A 61 THR OG1 : rot -35:sc= -3.97! USER MOD Single : A 62 HIS : no HD1:sc= -0.0869 X(o=-0.087,f=-0.0079) USER MOD Single : A 63 SER OG : rot 180:sc= -0.0273 USER MOD Single : A 64 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 74 SER OG : rot 80:sc= 0.419 USER MOD Single : A 76 SER OG : rot 180:sc= 0.126 USER MOD Single : A 77 TYR OH : rot 180:sc= 0 USER MOD Single : A 83 GLN : amide:sc= -0.0758 K(o=-0.076,f=-2.8!) USER MOD Single : B 93 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 82 N VAL A 7 8.647 4.329 -14.571 1.00 0.00 N ATOM 83 CA VAL A 7 7.825 3.211 -15.029 1.00 0.00 C ATOM 84 C VAL A 7 6.914 2.696 -13.916 1.00 0.00 C ATOM 85 O VAL A 7 7.300 2.662 -12.746 1.00 0.00 O ATOM 86 CB VAL A 7 8.687 2.044 -15.564 1.00 0.00 C ATOM 87 CG1 VAL A 7 9.362 2.433 -16.872 1.00 0.00 C ATOM 88 CG2 VAL A 7 9.720 1.605 -14.533 1.00 0.00 C ATOM 0 HA VAL A 7 7.211 3.594 -15.845 1.00 0.00 H new ATOM 0 HB VAL A 7 8.027 1.198 -15.755 1.00 0.00 H new ATOM 0 HG11 VAL A 7 9.964 1.599 -17.233 1.00 0.00 H new ATOM 0 HG12 VAL A 7 8.603 2.680 -17.614 1.00 0.00 H new ATOM 0 HG13 VAL A 7 10.003 3.299 -16.707 1.00 0.00 H new ATOM 0 HG21 VAL A 7 10.311 0.783 -14.937 1.00 0.00 H new ATOM 0 HG22 VAL A 7 10.377 2.442 -14.297 1.00 0.00 H new ATOM 0 HG23 VAL A 7 9.212 1.275 -13.627 1.00 0.00 H new ATOM 98 N GLN A 8 5.702 2.292 -14.297 1.00 0.00 N ATOM 99 CA GLN A 8 4.724 1.774 -13.343 1.00 0.00 C ATOM 100 C GLN A 8 4.709 0.246 -13.352 1.00 0.00 C ATOM 101 O GLN A 8 4.873 -0.380 -14.401 1.00 0.00 O ATOM 102 CB GLN A 8 3.326 2.310 -13.670 1.00 0.00 C ATOM 103 CG GLN A 8 3.143 3.786 -13.348 1.00 0.00 C ATOM 104 CD GLN A 8 1.819 4.340 -13.849 1.00 0.00 C ATOM 105 OE1 GLN A 8 1.211 3.793 -14.769 1.00 0.00 O ATOM 106 NE2 GLN A 8 1.367 5.435 -13.246 1.00 0.00 N ATOM 0 H GLN A 8 5.374 2.314 -15.263 1.00 0.00 H new ATOM 0 HA GLN A 8 5.012 2.111 -12.347 1.00 0.00 H new ATOM 0 HB2 GLN A 8 3.125 2.151 -14.729 1.00 0.00 H new ATOM 0 HB3 GLN A 8 2.587 1.732 -13.115 1.00 0.00 H new ATOM 0 HG2 GLN A 8 3.206 3.928 -12.269 1.00 0.00 H new ATOM 0 HG3 GLN A 8 3.960 4.354 -13.792 1.00 0.00 H new ATOM 0 HE21 GLN A 8 1.902 5.857 -12.487 1.00 0.00 H new ATOM 0 HE22 GLN A 8 0.485 5.853 -13.542 1.00 0.00 H new ATOM 115 N ARG A 9 4.514 -0.345 -12.173 1.00 0.00 N ATOM 116 CA ARG A 9 4.479 -1.799 -12.036 1.00 0.00 C ATOM 117 C ARG A 9 3.460 -2.233 -10.983 1.00 0.00 C ATOM 118 O ARG A 9 3.319 -1.595 -9.937 1.00 0.00 O ATOM 119 CB ARG A 9 5.870 -2.324 -11.663 1.00 0.00 C ATOM 120 CG ARG A 9 6.647 -2.890 -12.842 1.00 0.00 C ATOM 121 CD ARG A 9 7.560 -4.029 -12.411 1.00 0.00 C ATOM 122 NE ARG A 9 8.231 -4.660 -13.550 1.00 0.00 N ATOM 123 CZ ARG A 9 8.798 -5.868 -13.507 1.00 0.00 C ATOM 124 NH1 ARG A 9 8.787 -6.581 -12.383 1.00 0.00 N ATOM 125 NH2 ARG A 9 9.382 -6.366 -14.592 1.00 0.00 N ATOM 0 H ARG A 9 4.378 0.163 -11.299 1.00 0.00 H new ATOM 0 HA ARG A 9 4.176 -2.221 -12.995 1.00 0.00 H new ATOM 0 HB2 ARG A 9 6.446 -1.514 -11.215 1.00 0.00 H new ATOM 0 HB3 ARG A 9 5.765 -3.099 -10.903 1.00 0.00 H new ATOM 0 HG2 ARG A 9 5.951 -3.247 -13.601 1.00 0.00 H new ATOM 0 HG3 ARG A 9 7.241 -2.100 -13.301 1.00 0.00 H new ATOM 0 HD2 ARG A 9 8.308 -3.649 -11.715 1.00 0.00 H new ATOM 0 HD3 ARG A 9 6.976 -4.777 -11.875 1.00 0.00 H new ATOM 0 HE ARG A 9 8.267 -4.145 -14.430 1.00 0.00 H new ATOM 0 HH11 ARG A 9 8.343 -6.205 -11.545 1.00 0.00 H new ATOM 0 HH12 ARG A 9 9.223 -7.503 -12.360 1.00 0.00 H new ATOM 0 HH21 ARG A 9 9.397 -5.825 -15.457 1.00 0.00 H new ATOM 0 HH22 ARG A 9 9.815 -7.289 -14.560 1.00 0.00 H new ATOM 139 N CYS A 10 2.756 -3.329 -11.268 1.00 0.00 N ATOM 140 CA CYS A 10 1.752 -3.863 -10.350 1.00 0.00 C ATOM 141 C CYS A 10 2.317 -5.043 -9.561 1.00 0.00 C ATOM 142 O CYS A 10 2.975 -5.918 -10.127 1.00 0.00 O ATOM 143 CB CYS A 10 0.501 -4.306 -11.116 1.00 0.00 C ATOM 144 SG CYS A 10 -0.134 -3.073 -12.277 1.00 0.00 S ATOM 0 H CYS A 10 2.864 -3.865 -12.129 1.00 0.00 H new ATOM 0 HA CYS A 10 1.478 -3.070 -9.654 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.729 -5.221 -11.664 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.283 -4.551 -10.399 1.00 0.00 H new ATOM 0 HG CYS A 10 -1.189 -3.542 -12.875 1.00 0.00 H new ATOM 150 N VAL A 11 2.056 -5.062 -8.254 1.00 0.00 N ATOM 151 CA VAL A 11 2.538 -6.139 -7.390 1.00 0.00 C ATOM 152 C VAL A 11 1.408 -6.712 -6.538 1.00 0.00 C ATOM 153 O VAL A 11 0.641 -5.967 -5.928 1.00 0.00 O ATOM 154 CB VAL A 11 3.679 -5.665 -6.461 1.00 0.00 C ATOM 155 CG1 VAL A 11 4.972 -5.501 -7.244 1.00 0.00 C ATOM 156 CG2 VAL A 11 3.305 -4.366 -5.756 1.00 0.00 C ATOM 0 H VAL A 11 1.514 -4.345 -7.771 1.00 0.00 H new ATOM 0 HA VAL A 11 2.924 -6.915 -8.051 1.00 0.00 H new ATOM 0 HB VAL A 11 3.834 -6.428 -5.698 1.00 0.00 H new ATOM 0 HG11 VAL A 11 5.764 -5.167 -6.573 1.00 0.00 H new ATOM 0 HG12 VAL A 11 5.252 -6.456 -7.688 1.00 0.00 H new ATOM 0 HG13 VAL A 11 4.829 -4.762 -8.033 1.00 0.00 H new ATOM 0 HG21 VAL A 11 4.125 -4.054 -5.109 1.00 0.00 H new ATOM 0 HG22 VAL A 11 3.114 -3.591 -6.498 1.00 0.00 H new ATOM 0 HG23 VAL A 11 2.408 -4.523 -5.156 1.00 0.00 H new ATOM 166 N ILE A 12 1.313 -8.041 -6.498 1.00 0.00 N ATOM 167 CA ILE A 12 0.277 -8.711 -5.717 1.00 0.00 C ATOM 168 C ILE A 12 0.811 -9.097 -4.338 1.00 0.00 C ATOM 169 O ILE A 12 1.664 -9.978 -4.217 1.00 0.00 O ATOM 170 CB ILE A 12 -0.251 -9.977 -6.432 1.00 0.00 C ATOM 171 CG1 ILE A 12 -0.635 -9.659 -7.883 1.00 0.00 C ATOM 172 CG2 ILE A 12 -1.445 -10.555 -5.680 1.00 0.00 C ATOM 173 CD1 ILE A 12 0.444 -10.010 -8.887 1.00 0.00 C ATOM 0 H ILE A 12 1.940 -8.672 -6.997 1.00 0.00 H new ATOM 0 HA ILE A 12 -0.548 -8.007 -5.608 1.00 0.00 H new ATOM 0 HB ILE A 12 0.545 -10.721 -6.443 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.546 -10.202 -8.136 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.864 -8.596 -7.965 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -1.804 -11.445 -6.197 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -1.143 -10.820 -4.667 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -2.243 -9.813 -5.638 1.00 0.00 H new ATOM 0 HD11 ILE A 12 0.103 -9.758 -9.891 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.349 -9.447 -8.660 1.00 0.00 H new ATOM 0 HD13 ILE A 12 0.657 -11.078 -8.834 1.00 0.00 H new ATOM 185 N ILE A 13 0.303 -8.428 -3.302 1.00 0.00 N ATOM 186 CA ILE A 13 0.729 -8.694 -1.930 1.00 0.00 C ATOM 187 C ILE A 13 -0.233 -9.659 -1.238 1.00 0.00 C ATOM 188 O ILE A 13 -1.448 -9.473 -1.287 1.00 0.00 O ATOM 189 CB ILE A 13 0.822 -7.393 -1.101 1.00 0.00 C ATOM 190 CG1 ILE A 13 1.628 -6.327 -1.852 1.00 0.00 C ATOM 191 CG2 ILE A 13 1.447 -7.671 0.260 1.00 0.00 C ATOM 192 CD1 ILE A 13 1.014 -4.945 -1.784 1.00 0.00 C ATOM 0 H ILE A 13 -0.404 -7.698 -3.388 1.00 0.00 H new ATOM 0 HA ILE A 13 1.719 -9.145 -1.988 1.00 0.00 H new ATOM 0 HB ILE A 13 -0.188 -7.014 -0.948 1.00 0.00 H new ATOM 0 HG12 ILE A 13 2.636 -6.288 -1.440 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.722 -6.623 -2.897 1.00 0.00 H new ATOM 0 HG21 ILE A 13 1.505 -6.744 0.830 1.00 0.00 H new ATOM 0 HG22 ILE A 13 0.835 -8.392 0.801 1.00 0.00 H new ATOM 0 HG23 ILE A 13 2.450 -8.076 0.124 1.00 0.00 H new ATOM 0 HD11 ILE A 13 1.637 -4.242 -2.337 1.00 0.00 H new ATOM 0 HD12 ILE A 13 0.016 -4.968 -2.223 1.00 0.00 H new ATOM 0 HD13 ILE A 13 0.945 -4.628 -0.743 1.00 0.00 H new ATOM 204 N GLN A 14 0.321 -10.688 -0.594 1.00 0.00 N ATOM 205 CA GLN A 14 -0.489 -11.683 0.107 1.00 0.00 C ATOM 206 C GLN A 14 -0.204 -11.662 1.610 1.00 0.00 C ATOM 207 O GLN A 14 0.925 -11.908 2.036 1.00 0.00 O ATOM 208 CB GLN A 14 -0.213 -13.084 -0.448 1.00 0.00 C ATOM 209 CG GLN A 14 -0.289 -13.171 -1.966 1.00 0.00 C ATOM 210 CD GLN A 14 -0.150 -14.593 -2.480 1.00 0.00 C ATOM 211 OE1 GLN A 14 -1.098 -15.163 -3.020 1.00 0.00 O ATOM 212 NE2 GLN A 14 1.034 -15.176 -2.315 1.00 0.00 N ATOM 0 H GLN A 14 1.326 -10.853 -0.544 1.00 0.00 H new ATOM 0 HA GLN A 14 -1.538 -11.432 -0.053 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.778 -13.404 -0.124 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -0.930 -13.783 -0.017 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.241 -12.759 -2.302 1.00 0.00 H new ATOM 0 HG3 GLN A 14 0.497 -12.554 -2.401 1.00 0.00 H new ATOM 0 HE21 GLN A 14 1.794 -14.668 -1.862 1.00 0.00 H new ATOM 0 HE22 GLN A 14 1.182 -16.131 -2.641 1.00 0.00 H new ATOM 221 N LYS A 15 -1.234 -11.369 2.407 1.00 0.00 N ATOM 222 CA LYS A 15 -1.094 -11.318 3.865 1.00 0.00 C ATOM 223 C LYS A 15 -0.627 -12.662 4.425 1.00 0.00 C ATOM 224 O LYS A 15 -1.188 -13.711 4.100 1.00 0.00 O ATOM 225 CB LYS A 15 -2.425 -10.921 4.518 1.00 0.00 C ATOM 226 CG LYS A 15 -2.360 -10.812 6.035 1.00 0.00 C ATOM 227 CD LYS A 15 -3.376 -9.812 6.571 1.00 0.00 C ATOM 228 CE LYS A 15 -4.613 -10.507 7.126 1.00 0.00 C ATOM 229 NZ LYS A 15 -5.013 -9.971 8.460 1.00 0.00 N ATOM 0 H LYS A 15 -2.174 -11.163 2.068 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.340 -10.566 4.098 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.748 -9.964 4.108 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.184 -11.656 4.249 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.543 -11.791 6.479 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.357 -10.509 6.336 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -2.915 -9.209 7.354 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.669 -9.129 5.774 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -5.440 -10.387 6.426 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -4.419 -11.576 7.210 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -5.859 -10.474 8.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -4.235 -10.109 9.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -5.224 -8.956 8.377 1.00 0.00 H new ATOM 243 N ASP A 16 0.398 -12.615 5.273 1.00 0.00 N ATOM 244 CA ASP A 16 0.946 -13.819 5.895 1.00 0.00 C ATOM 245 C ASP A 16 0.905 -13.702 7.421 1.00 0.00 C ATOM 246 O ASP A 16 0.318 -12.762 7.961 1.00 0.00 O ATOM 247 CB ASP A 16 2.384 -14.060 5.412 1.00 0.00 C ATOM 248 CG ASP A 16 3.310 -12.893 5.713 1.00 0.00 C ATOM 249 OD1 ASP A 16 3.369 -11.955 4.893 1.00 0.00 O ATOM 250 OD2 ASP A 16 3.976 -12.920 6.768 1.00 0.00 O ATOM 0 H ASP A 16 0.868 -11.752 5.546 1.00 0.00 H new ATOM 0 HA ASP A 16 0.333 -14.671 5.601 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.776 -14.960 5.886 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.376 -14.243 4.338 1.00 0.00 H new ATOM 255 N ASP A 17 1.524 -14.663 8.112 1.00 0.00 N ATOM 256 CA ASP A 17 1.553 -14.670 9.578 1.00 0.00 C ATOM 257 C ASP A 17 2.110 -13.359 10.142 1.00 0.00 C ATOM 258 O ASP A 17 1.686 -12.909 11.208 1.00 0.00 O ATOM 259 CB ASP A 17 2.382 -15.855 10.090 1.00 0.00 C ATOM 260 CG ASP A 17 1.547 -17.104 10.334 1.00 0.00 C ATOM 261 OD1 ASP A 17 0.499 -17.263 9.674 1.00 0.00 O ATOM 262 OD2 ASP A 17 1.948 -17.925 11.186 1.00 0.00 O ATOM 0 H ASP A 17 2.012 -15.447 7.680 1.00 0.00 H new ATOM 0 HA ASP A 17 0.525 -14.772 9.925 1.00 0.00 H new ATOM 0 HB2 ASP A 17 3.164 -16.083 9.366 1.00 0.00 H new ATOM 0 HB3 ASP A 17 2.879 -15.570 11.017 1.00 0.00 H new ATOM 267 N ASN A 18 3.058 -12.748 9.427 1.00 0.00 N ATOM 268 CA ASN A 18 3.661 -11.489 9.871 1.00 0.00 C ATOM 269 C ASN A 18 3.008 -10.274 9.200 1.00 0.00 C ATOM 270 O ASN A 18 3.529 -9.161 9.286 1.00 0.00 O ATOM 271 CB ASN A 18 5.167 -11.488 9.597 1.00 0.00 C ATOM 272 CG ASN A 18 5.938 -12.319 10.606 1.00 0.00 C ATOM 273 OD1 ASN A 18 6.436 -13.397 10.285 1.00 0.00 O ATOM 274 ND2 ASN A 18 6.042 -11.820 11.834 1.00 0.00 N ATOM 0 H ASN A 18 3.423 -13.102 8.543 1.00 0.00 H new ATOM 0 HA ASN A 18 3.490 -11.411 10.945 1.00 0.00 H new ATOM 0 HB2 ASN A 18 5.352 -11.875 8.595 1.00 0.00 H new ATOM 0 HB3 ASN A 18 5.537 -10.463 9.616 1.00 0.00 H new ATOM 0 HD21 ASN A 18 6.550 -12.335 12.553 1.00 0.00 H new ATOM 0 HD22 ASN A 18 5.613 -10.922 12.057 1.00 0.00 H new ATOM 281 N GLY A 19 1.868 -10.485 8.534 1.00 0.00 N ATOM 282 CA GLY A 19 1.180 -9.390 7.869 1.00 0.00 C ATOM 283 C GLY A 19 1.949 -8.861 6.670 1.00 0.00 C ATOM 284 O GLY A 19 2.960 -9.439 6.268 1.00 0.00 O ATOM 0 H GLY A 19 1.413 -11.393 8.445 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.196 -9.727 7.545 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.021 -8.580 8.581 1.00 0.00 H new ATOM 288 N PHE A 20 1.468 -7.757 6.103 1.00 0.00 N ATOM 289 CA PHE A 20 2.118 -7.143 4.943 1.00 0.00 C ATOM 290 C PHE A 20 3.481 -6.567 5.329 1.00 0.00 C ATOM 291 O PHE A 20 4.494 -6.871 4.694 1.00 0.00 O ATOM 292 CB PHE A 20 1.237 -6.039 4.345 1.00 0.00 C ATOM 293 CG PHE A 20 -0.213 -6.423 4.198 1.00 0.00 C ATOM 294 CD1 PHE A 20 -0.638 -7.181 3.117 1.00 0.00 C ATOM 295 CD2 PHE A 20 -1.149 -6.019 5.137 1.00 0.00 C ATOM 296 CE1 PHE A 20 -1.969 -7.530 2.979 1.00 0.00 C ATOM 297 CE2 PHE A 20 -2.480 -6.365 5.003 1.00 0.00 C ATOM 298 CZ PHE A 20 -2.892 -7.121 3.922 1.00 0.00 C ATOM 0 H PHE A 20 0.633 -7.269 6.425 1.00 0.00 H new ATOM 0 HA PHE A 20 2.264 -7.920 4.192 1.00 0.00 H new ATOM 0 HB2 PHE A 20 1.305 -5.153 4.976 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.630 -5.765 3.366 1.00 0.00 H new ATOM 0 HD1 PHE A 20 0.078 -7.502 2.375 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -0.834 -5.427 5.983 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -2.287 -8.122 2.134 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -3.198 -6.045 5.743 1.00 0.00 H new ATOM 0 HZ PHE A 20 -3.932 -7.391 3.815 1.00 0.00 H new ATOM 308 N GLY A 21 3.497 -5.741 6.378 1.00 0.00 N ATOM 309 CA GLY A 21 4.735 -5.137 6.846 1.00 0.00 C ATOM 310 C GLY A 21 5.295 -4.104 5.887 1.00 0.00 C ATOM 311 O GLY A 21 6.325 -4.338 5.253 1.00 0.00 O ATOM 0 H GLY A 21 2.669 -5.480 6.913 1.00 0.00 H new ATOM 0 HA2 GLY A 21 4.560 -4.667 7.814 1.00 0.00 H new ATOM 0 HA3 GLY A 21 5.478 -5.920 7.001 1.00 0.00 H new ATOM 315 N LEU A 22 4.621 -2.958 5.778 1.00 0.00 N ATOM 316 CA LEU A 22 5.073 -1.890 4.885 1.00 0.00 C ATOM 317 C LEU A 22 4.672 -0.510 5.406 1.00 0.00 C ATOM 318 O LEU A 22 3.578 -0.331 5.949 1.00 0.00 O ATOM 319 CB LEU A 22 4.521 -2.099 3.471 1.00 0.00 C ATOM 320 CG LEU A 22 3.006 -1.925 3.325 1.00 0.00 C ATOM 321 CD1 LEU A 22 2.681 -1.041 2.130 1.00 0.00 C ATOM 322 CD2 LEU A 22 2.325 -3.280 3.196 1.00 0.00 C ATOM 0 H LEU A 22 3.766 -2.746 6.293 1.00 0.00 H new ATOM 0 HA LEU A 22 6.162 -1.933 4.852 1.00 0.00 H new ATOM 0 HB2 LEU A 22 5.017 -1.399 2.799 1.00 0.00 H new ATOM 0 HB3 LEU A 22 4.788 -3.102 3.140 1.00 0.00 H new ATOM 0 HG LEU A 22 2.626 -1.436 4.222 1.00 0.00 H new ATOM 0 HD11 LEU A 22 1.600 -0.929 2.043 1.00 0.00 H new ATOM 0 HD12 LEU A 22 3.137 -0.061 2.268 1.00 0.00 H new ATOM 0 HD13 LEU A 22 3.073 -1.499 1.222 1.00 0.00 H new ATOM 0 HD21 LEU A 22 1.249 -3.138 3.093 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.708 -3.798 2.317 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.529 -3.876 4.086 1.00 0.00 H new ATOM 334 N THR A 23 5.562 0.465 5.223 1.00 0.00 N ATOM 335 CA THR A 23 5.310 1.837 5.655 1.00 0.00 C ATOM 336 C THR A 23 5.235 2.769 4.446 1.00 0.00 C ATOM 337 O THR A 23 6.187 2.863 3.665 1.00 0.00 O ATOM 338 CB THR A 23 6.412 2.307 6.614 1.00 0.00 C ATOM 339 OG1 THR A 23 6.746 1.283 7.536 1.00 0.00 O ATOM 340 CG2 THR A 23 6.036 3.540 7.411 1.00 0.00 C ATOM 0 H THR A 23 6.468 0.327 4.776 1.00 0.00 H new ATOM 0 HA THR A 23 4.355 1.864 6.179 1.00 0.00 H new ATOM 0 HB THR A 23 7.259 2.556 5.975 1.00 0.00 H new ATOM 0 HG1 THR A 23 7.451 1.602 8.137 1.00 0.00 H new ATOM 0 HG21 THR A 23 6.862 3.815 8.067 1.00 0.00 H new ATOM 0 HG22 THR A 23 5.825 4.364 6.729 1.00 0.00 H new ATOM 0 HG23 THR A 23 5.151 3.330 8.011 1.00 0.00 H new ATOM 348 N VAL A 24 4.101 3.451 4.293 1.00 0.00 N ATOM 349 CA VAL A 24 3.898 4.370 3.174 1.00 0.00 C ATOM 350 C VAL A 24 3.355 5.719 3.644 1.00 0.00 C ATOM 351 O VAL A 24 2.558 5.789 4.582 1.00 0.00 O ATOM 352 CB VAL A 24 2.938 3.778 2.118 1.00 0.00 C ATOM 353 CG1 VAL A 24 3.544 2.541 1.466 1.00 0.00 C ATOM 354 CG2 VAL A 24 1.584 3.453 2.736 1.00 0.00 C ATOM 0 H VAL A 24 3.308 3.384 4.931 1.00 0.00 H new ATOM 0 HA VAL A 24 4.877 4.521 2.719 1.00 0.00 H new ATOM 0 HB VAL A 24 2.786 4.530 1.344 1.00 0.00 H new ATOM 0 HG11 VAL A 24 2.850 2.142 0.726 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.480 2.809 0.977 1.00 0.00 H new ATOM 0 HG13 VAL A 24 3.736 1.785 2.228 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.926 3.038 1.973 1.00 0.00 H new ATOM 0 HG22 VAL A 24 1.715 2.726 3.537 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.141 4.363 3.141 1.00 0.00 H new ATOM 364 N SER A 25 3.788 6.787 2.977 1.00 0.00 N ATOM 365 CA SER A 25 3.352 8.140 3.308 1.00 0.00 C ATOM 366 C SER A 25 2.633 8.780 2.121 1.00 0.00 C ATOM 367 O SER A 25 2.786 8.339 0.982 1.00 0.00 O ATOM 368 CB SER A 25 4.556 8.994 3.721 1.00 0.00 C ATOM 369 OG SER A 25 5.308 8.356 4.741 1.00 0.00 O ATOM 0 H SER A 25 4.445 6.739 2.199 1.00 0.00 H new ATOM 0 HA SER A 25 2.654 8.084 4.143 1.00 0.00 H new ATOM 0 HB2 SER A 25 5.192 9.175 2.855 1.00 0.00 H new ATOM 0 HB3 SER A 25 4.212 9.967 4.072 1.00 0.00 H new ATOM 0 HG SER A 25 6.071 8.920 4.986 1.00 0.00 H new ATOM 375 N GLY A 26 1.845 9.818 2.393 1.00 0.00 N ATOM 376 CA GLY A 26 1.109 10.495 1.334 1.00 0.00 C ATOM 377 C GLY A 26 -0.288 9.930 1.148 1.00 0.00 C ATOM 378 O GLY A 26 -0.712 9.059 1.909 1.00 0.00 O ATOM 0 H GLY A 26 1.702 10.203 3.327 1.00 0.00 H new ATOM 0 HA2 GLY A 26 1.040 11.558 1.565 1.00 0.00 H new ATOM 0 HA3 GLY A 26 1.661 10.407 0.398 1.00 0.00 H new ATOM 382 N ASP A 27 -1.011 10.424 0.140 1.00 0.00 N ATOM 383 CA ASP A 27 -2.369 9.945 -0.120 1.00 0.00 C ATOM 384 C ASP A 27 -2.586 9.646 -1.603 1.00 0.00 C ATOM 385 O ASP A 27 -2.526 8.486 -2.005 1.00 0.00 O ATOM 386 CB ASP A 27 -3.417 10.944 0.392 1.00 0.00 C ATOM 387 CG ASP A 27 -2.953 12.387 0.301 1.00 0.00 C ATOM 388 OD1 ASP A 27 -3.190 13.020 -0.749 1.00 0.00 O ATOM 389 OD2 ASP A 27 -2.351 12.880 1.277 1.00 0.00 O ATOM 0 H ASP A 27 -0.684 11.146 -0.502 1.00 0.00 H new ATOM 0 HA ASP A 27 -2.493 9.011 0.428 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -4.335 10.826 -0.183 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -3.658 10.710 1.429 1.00 0.00 H new ATOM 394 N ASN A 28 -2.827 10.681 -2.422 1.00 0.00 N ATOM 395 CA ASN A 28 -3.027 10.469 -3.857 1.00 0.00 C ATOM 396 C ASN A 28 -1.861 9.649 -4.407 1.00 0.00 C ATOM 397 O ASN A 28 -2.048 8.525 -4.873 1.00 0.00 O ATOM 398 CB ASN A 28 -3.157 11.804 -4.605 1.00 0.00 C ATOM 399 CG ASN A 28 -4.589 12.112 -5.004 1.00 0.00 C ATOM 400 OD1 ASN A 28 -5.508 11.998 -4.194 1.00 0.00 O ATOM 401 ND2 ASN A 28 -4.787 12.508 -6.258 1.00 0.00 N ATOM 0 H ASN A 28 -2.887 11.653 -2.120 1.00 0.00 H new ATOM 0 HA ASN A 28 -3.958 9.924 -4.009 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -2.778 12.608 -3.974 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -2.532 11.778 -5.498 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -5.729 12.730 -6.580 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -3.997 12.589 -6.898 1.00 0.00 H new ATOM 408 N PRO A 29 -0.631 10.184 -4.319 1.00 0.00 N ATOM 409 CA PRO A 29 0.567 9.493 -4.758 1.00 0.00 C ATOM 410 C PRO A 29 1.230 8.770 -3.584 1.00 0.00 C ATOM 411 O PRO A 29 2.290 9.186 -3.110 1.00 0.00 O ATOM 412 CB PRO A 29 1.430 10.652 -5.243 1.00 0.00 C ATOM 413 CG PRO A 29 1.092 11.782 -4.316 1.00 0.00 C ATOM 414 CD PRO A 29 -0.288 11.502 -3.755 1.00 0.00 C ATOM 0 HA PRO A 29 0.392 8.726 -5.513 1.00 0.00 H new ATOM 0 HB2 PRO A 29 2.490 10.404 -5.197 1.00 0.00 H new ATOM 0 HB3 PRO A 29 1.207 10.907 -6.279 1.00 0.00 H new ATOM 0 HG2 PRO A 29 1.826 11.855 -3.514 1.00 0.00 H new ATOM 0 HG3 PRO A 29 1.106 12.733 -4.848 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -0.281 11.482 -2.665 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -1.005 12.266 -4.055 1.00 0.00 H new ATOM 422 N VAL A 30 0.587 7.705 -3.098 1.00 0.00 N ATOM 423 CA VAL A 30 1.113 6.955 -1.959 1.00 0.00 C ATOM 424 C VAL A 30 2.571 6.559 -2.199 1.00 0.00 C ATOM 425 O VAL A 30 2.890 5.914 -3.196 1.00 0.00 O ATOM 426 CB VAL A 30 0.285 5.687 -1.662 1.00 0.00 C ATOM 427 CG1 VAL A 30 0.797 4.997 -0.404 1.00 0.00 C ATOM 428 CG2 VAL A 30 -1.192 6.021 -1.521 1.00 0.00 C ATOM 0 H VAL A 30 -0.291 7.346 -3.473 1.00 0.00 H new ATOM 0 HA VAL A 30 1.047 7.615 -1.094 1.00 0.00 H new ATOM 0 HB VAL A 30 0.399 5.005 -2.504 1.00 0.00 H new ATOM 0 HG11 VAL A 30 0.201 4.105 -0.210 1.00 0.00 H new ATOM 0 HG12 VAL A 30 1.840 4.713 -0.544 1.00 0.00 H new ATOM 0 HG13 VAL A 30 0.716 5.678 0.443 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -1.753 5.110 -1.312 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -1.329 6.727 -0.702 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -1.555 6.466 -2.448 1.00 0.00 H new ATOM 438 N PHE A 31 3.451 6.955 -1.284 1.00 0.00 N ATOM 439 CA PHE A 31 4.873 6.643 -1.406 1.00 0.00 C ATOM 440 C PHE A 31 5.302 5.618 -0.359 1.00 0.00 C ATOM 441 O PHE A 31 4.999 5.764 0.822 1.00 0.00 O ATOM 442 CB PHE A 31 5.708 7.916 -1.263 1.00 0.00 C ATOM 443 CG PHE A 31 7.140 7.746 -1.685 1.00 0.00 C ATOM 444 CD1 PHE A 31 8.072 7.195 -0.820 1.00 0.00 C ATOM 445 CD2 PHE A 31 7.552 8.131 -2.951 1.00 0.00 C ATOM 446 CE1 PHE A 31 9.388 7.035 -1.209 1.00 0.00 C ATOM 447 CE2 PHE A 31 8.866 7.973 -3.344 1.00 0.00 C ATOM 448 CZ PHE A 31 9.785 7.422 -2.473 1.00 0.00 C ATOM 0 H PHE A 31 3.206 7.491 -0.452 1.00 0.00 H new ATOM 0 HA PHE A 31 5.041 6.214 -2.394 1.00 0.00 H new ATOM 0 HB2 PHE A 31 5.254 8.707 -1.859 1.00 0.00 H new ATOM 0 HB3 PHE A 31 5.681 8.244 -0.224 1.00 0.00 H new ATOM 0 HD1 PHE A 31 7.766 6.887 0.169 1.00 0.00 H new ATOM 0 HD2 PHE A 31 6.837 8.559 -3.638 1.00 0.00 H new ATOM 0 HE1 PHE A 31 10.106 6.607 -0.524 1.00 0.00 H new ATOM 0 HE2 PHE A 31 9.175 8.280 -4.332 1.00 0.00 H new ATOM 0 HZ PHE A 31 10.812 7.294 -2.780 1.00 0.00 H new ATOM 458 N VAL A 32 6.024 4.589 -0.800 1.00 0.00 N ATOM 459 CA VAL A 32 6.512 3.546 0.099 1.00 0.00 C ATOM 460 C VAL A 32 7.886 3.916 0.646 1.00 0.00 C ATOM 461 O VAL A 32 8.822 4.148 -0.119 1.00 0.00 O ATOM 462 CB VAL A 32 6.606 2.177 -0.612 1.00 0.00 C ATOM 463 CG1 VAL A 32 6.886 1.066 0.390 1.00 0.00 C ATOM 464 CG2 VAL A 32 5.335 1.883 -1.401 1.00 0.00 C ATOM 0 H VAL A 32 6.284 4.456 -1.777 1.00 0.00 H new ATOM 0 HA VAL A 32 5.796 3.465 0.916 1.00 0.00 H new ATOM 0 HB VAL A 32 7.438 2.220 -1.315 1.00 0.00 H new ATOM 0 HG11 VAL A 32 6.948 0.112 -0.133 1.00 0.00 H new ATOM 0 HG12 VAL A 32 7.830 1.264 0.898 1.00 0.00 H new ATOM 0 HG13 VAL A 32 6.081 1.026 1.124 1.00 0.00 H new ATOM 0 HG21 VAL A 32 5.427 0.914 -1.892 1.00 0.00 H new ATOM 0 HG22 VAL A 32 4.482 1.867 -0.723 1.00 0.00 H new ATOM 0 HG23 VAL A 32 5.186 2.658 -2.153 1.00 0.00 H new ATOM 474 N GLN A 33 8.006 3.977 1.971 1.00 0.00 N ATOM 475 CA GLN A 33 9.274 4.330 2.605 1.00 0.00 C ATOM 476 C GLN A 33 9.816 3.198 3.491 1.00 0.00 C ATOM 477 O GLN A 33 10.737 3.414 4.280 1.00 0.00 O ATOM 478 CB GLN A 33 9.108 5.613 3.427 1.00 0.00 C ATOM 479 CG GLN A 33 9.220 6.883 2.595 1.00 0.00 C ATOM 480 CD GLN A 33 9.812 8.050 3.367 1.00 0.00 C ATOM 481 OE1 GLN A 33 9.188 9.102 3.496 1.00 0.00 O ATOM 482 NE2 GLN A 33 11.023 7.871 3.884 1.00 0.00 N ATOM 0 H GLN A 33 7.245 3.788 2.623 1.00 0.00 H new ATOM 0 HA GLN A 33 10.003 4.495 1.811 1.00 0.00 H new ATOM 0 HB2 GLN A 33 8.137 5.596 3.921 1.00 0.00 H new ATOM 0 HB3 GLN A 33 9.865 5.634 4.211 1.00 0.00 H new ATOM 0 HG2 GLN A 33 9.838 6.683 1.719 1.00 0.00 H new ATOM 0 HG3 GLN A 33 8.231 7.160 2.231 1.00 0.00 H new ATOM 0 HE21 GLN A 33 11.507 6.982 3.754 1.00 0.00 H new ATOM 0 HE22 GLN A 33 11.469 8.622 4.411 1.00 0.00 H new ATOM 491 N SER A 34 9.254 1.991 3.353 1.00 0.00 N ATOM 492 CA SER A 34 9.704 0.839 4.138 1.00 0.00 C ATOM 493 C SER A 34 8.901 -0.414 3.791 1.00 0.00 C ATOM 494 O SER A 34 7.671 -0.383 3.763 1.00 0.00 O ATOM 495 CB SER A 34 9.590 1.131 5.638 1.00 0.00 C ATOM 496 OG SER A 34 10.847 0.989 6.278 1.00 0.00 O ATOM 0 H SER A 34 8.490 1.789 2.708 1.00 0.00 H new ATOM 0 HA SER A 34 10.750 0.658 3.889 1.00 0.00 H new ATOM 0 HB2 SER A 34 9.213 2.143 5.788 1.00 0.00 H new ATOM 0 HB3 SER A 34 8.868 0.452 6.091 1.00 0.00 H new ATOM 0 HG SER A 34 10.751 1.182 7.234 1.00 0.00 H new ATOM 502 N VAL A 35 9.608 -1.517 3.535 1.00 0.00 N ATOM 503 CA VAL A 35 8.962 -2.786 3.198 1.00 0.00 C ATOM 504 C VAL A 35 9.644 -3.958 3.902 1.00 0.00 C ATOM 505 O VAL A 35 10.869 -3.978 4.045 1.00 0.00 O ATOM 506 CB VAL A 35 8.958 -3.042 1.674 1.00 0.00 C ATOM 507 CG1 VAL A 35 8.091 -2.013 0.962 1.00 0.00 C ATOM 508 CG2 VAL A 35 10.374 -3.035 1.112 1.00 0.00 C ATOM 0 H VAL A 35 10.627 -1.556 3.555 1.00 0.00 H new ATOM 0 HA VAL A 35 7.930 -2.710 3.542 1.00 0.00 H new ATOM 0 HB VAL A 35 8.534 -4.031 1.499 1.00 0.00 H new ATOM 0 HG11 VAL A 35 8.100 -2.209 -0.110 1.00 0.00 H new ATOM 0 HG12 VAL A 35 7.069 -2.079 1.334 1.00 0.00 H new ATOM 0 HG13 VAL A 35 8.483 -1.014 1.152 1.00 0.00 H new ATOM 0 HG21 VAL A 35 10.340 -3.218 0.038 1.00 0.00 H new ATOM 0 HG22 VAL A 35 10.836 -2.066 1.301 1.00 0.00 H new ATOM 0 HG23 VAL A 35 10.961 -3.817 1.595 1.00 0.00 H new ATOM 518 N LYS A 36 8.843 -4.932 4.338 1.00 0.00 N ATOM 519 CA LYS A 36 9.361 -6.116 5.027 1.00 0.00 C ATOM 520 C LYS A 36 10.432 -6.817 4.192 1.00 0.00 C ATOM 521 O LYS A 36 10.264 -7.008 2.986 1.00 0.00 O ATOM 522 CB LYS A 36 8.221 -7.093 5.336 1.00 0.00 C ATOM 523 CG LYS A 36 8.022 -7.354 6.822 1.00 0.00 C ATOM 524 CD LYS A 36 7.724 -8.821 7.096 1.00 0.00 C ATOM 525 CE LYS A 36 8.009 -9.190 8.544 1.00 0.00 C ATOM 526 NZ LYS A 36 8.591 -10.556 8.671 1.00 0.00 N ATOM 0 H LYS A 36 7.829 -4.924 4.226 1.00 0.00 H new ATOM 0 HA LYS A 36 9.816 -5.786 5.961 1.00 0.00 H new ATOM 0 HB2 LYS A 36 7.294 -6.699 4.918 1.00 0.00 H new ATOM 0 HB3 LYS A 36 8.420 -8.040 4.834 1.00 0.00 H new ATOM 0 HG2 LYS A 36 8.917 -7.055 7.368 1.00 0.00 H new ATOM 0 HG3 LYS A 36 7.202 -6.740 7.194 1.00 0.00 H new ATOM 0 HD2 LYS A 36 6.679 -9.030 6.866 1.00 0.00 H new ATOM 0 HD3 LYS A 36 8.327 -9.445 6.436 1.00 0.00 H new ATOM 0 HE2 LYS A 36 8.697 -8.462 8.974 1.00 0.00 H new ATOM 0 HE3 LYS A 36 7.085 -9.135 9.120 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 8.769 -10.766 9.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 7.925 -11.255 8.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 9.486 -10.602 8.143 1.00 0.00 H new ATOM 540 N GLU A 37 11.533 -7.194 4.845 1.00 0.00 N ATOM 541 CA GLU A 37 12.641 -7.874 4.173 1.00 0.00 C ATOM 542 C GLU A 37 12.324 -9.350 3.924 1.00 0.00 C ATOM 543 O GLU A 37 12.691 -9.902 2.886 1.00 0.00 O ATOM 544 CB GLU A 37 13.921 -7.755 5.004 1.00 0.00 C ATOM 545 CG GLU A 37 15.184 -7.609 4.166 1.00 0.00 C ATOM 546 CD GLU A 37 16.427 -8.110 4.878 1.00 0.00 C ATOM 547 OE1 GLU A 37 16.617 -7.764 6.065 1.00 0.00 O ATOM 548 OE2 GLU A 37 17.217 -8.844 4.246 1.00 0.00 O ATOM 0 H GLU A 37 11.681 -7.039 5.842 1.00 0.00 H new ATOM 0 HA GLU A 37 12.788 -7.389 3.208 1.00 0.00 H new ATOM 0 HB2 GLU A 37 13.834 -6.894 5.667 1.00 0.00 H new ATOM 0 HB3 GLU A 37 14.016 -8.637 5.637 1.00 0.00 H new ATOM 0 HG2 GLU A 37 15.060 -8.158 3.233 1.00 0.00 H new ATOM 0 HG3 GLU A 37 15.320 -6.560 3.903 1.00 0.00 H new ATOM 555 N ASP A 38 11.646 -9.983 4.883 1.00 0.00 N ATOM 556 CA ASP A 38 11.287 -11.391 4.765 1.00 0.00 C ATOM 557 C ASP A 38 9.788 -11.590 4.987 1.00 0.00 C ATOM 558 O ASP A 38 9.369 -12.373 5.842 1.00 0.00 O ATOM 559 CB ASP A 38 12.095 -12.229 5.760 1.00 0.00 C ATOM 560 CG ASP A 38 12.359 -13.634 5.253 1.00 0.00 C ATOM 561 OD1 ASP A 38 12.990 -13.771 4.184 1.00 0.00 O ATOM 562 OD2 ASP A 38 11.936 -14.597 5.926 1.00 0.00 O ATOM 0 H ASP A 38 11.336 -9.540 5.748 1.00 0.00 H new ATOM 0 HA ASP A 38 11.526 -11.724 3.755 1.00 0.00 H new ATOM 0 HB2 ASP A 38 13.045 -11.734 5.961 1.00 0.00 H new ATOM 0 HB3 ASP A 38 11.557 -12.282 6.707 1.00 0.00 H new ATOM 567 N GLY A 39 8.984 -10.870 4.204 1.00 0.00 N ATOM 568 CA GLY A 39 7.538 -10.972 4.316 1.00 0.00 C ATOM 569 C GLY A 39 6.834 -10.726 2.994 1.00 0.00 C ATOM 570 O GLY A 39 7.471 -10.729 1.936 1.00 0.00 O ATOM 0 H GLY A 39 9.311 -10.216 3.492 1.00 0.00 H new ATOM 0 HA2 GLY A 39 7.274 -11.963 4.685 1.00 0.00 H new ATOM 0 HA3 GLY A 39 7.182 -10.252 5.053 1.00 0.00 H new ATOM 574 N ALA A 40 5.517 -10.512 3.053 1.00 0.00 N ATOM 575 CA ALA A 40 4.720 -10.260 1.850 1.00 0.00 C ATOM 576 C ALA A 40 5.275 -9.091 1.038 1.00 0.00 C ATOM 577 O ALA A 40 5.268 -9.129 -0.192 1.00 0.00 O ATOM 578 CB ALA A 40 3.266 -9.993 2.215 1.00 0.00 C ATOM 0 H ALA A 40 4.980 -10.508 3.920 1.00 0.00 H new ATOM 0 HA ALA A 40 4.775 -11.156 1.232 1.00 0.00 H new ATOM 0 HB1 ALA A 40 2.691 -9.808 1.308 1.00 0.00 H new ATOM 0 HB2 ALA A 40 2.856 -10.859 2.734 1.00 0.00 H new ATOM 0 HB3 ALA A 40 3.208 -9.120 2.865 1.00 0.00 H new ATOM 584 N ALA A 41 5.755 -8.055 1.731 1.00 0.00 N ATOM 585 CA ALA A 41 6.315 -6.880 1.065 1.00 0.00 C ATOM 586 C ALA A 41 7.423 -7.276 0.091 1.00 0.00 C ATOM 587 O ALA A 41 7.397 -6.893 -1.079 1.00 0.00 O ATOM 588 CB ALA A 41 6.836 -5.882 2.090 1.00 0.00 C ATOM 0 H ALA A 41 5.766 -8.007 2.750 1.00 0.00 H new ATOM 0 HA ALA A 41 5.518 -6.405 0.493 1.00 0.00 H new ATOM 0 HB1 ALA A 41 7.249 -5.014 1.576 1.00 0.00 H new ATOM 0 HB2 ALA A 41 6.018 -5.565 2.737 1.00 0.00 H new ATOM 0 HB3 ALA A 41 7.614 -6.351 2.692 1.00 0.00 H new ATOM 594 N MET A 42 8.390 -8.053 0.579 1.00 0.00 N ATOM 595 CA MET A 42 9.500 -8.508 -0.257 1.00 0.00 C ATOM 596 C MET A 42 9.054 -9.630 -1.196 1.00 0.00 C ATOM 597 O MET A 42 9.432 -9.649 -2.366 1.00 0.00 O ATOM 598 CB MET A 42 10.668 -8.987 0.609 1.00 0.00 C ATOM 599 CG MET A 42 11.901 -9.379 -0.192 1.00 0.00 C ATOM 600 SD MET A 42 13.014 -7.989 -0.482 1.00 0.00 S ATOM 601 CE MET A 42 12.800 -7.745 -2.244 1.00 0.00 C ATOM 0 H MET A 42 8.427 -8.379 1.545 1.00 0.00 H new ATOM 0 HA MET A 42 9.831 -7.662 -0.859 1.00 0.00 H new ATOM 0 HB2 MET A 42 10.937 -8.197 1.310 1.00 0.00 H new ATOM 0 HB3 MET A 42 10.343 -9.842 1.201 1.00 0.00 H new ATOM 0 HG2 MET A 42 12.439 -10.165 0.338 1.00 0.00 H new ATOM 0 HG3 MET A 42 11.590 -9.796 -1.150 1.00 0.00 H new ATOM 0 HE1 MET A 42 13.426 -6.916 -2.575 1.00 0.00 H new ATOM 0 HE2 MET A 42 13.089 -8.652 -2.775 1.00 0.00 H new ATOM 0 HE3 MET A 42 11.755 -7.518 -2.456 1.00 0.00 H new ATOM 611 N ARG A 43 8.252 -10.565 -0.675 1.00 0.00 N ATOM 612 CA ARG A 43 7.761 -11.688 -1.477 1.00 0.00 C ATOM 613 C ARG A 43 6.961 -11.201 -2.689 1.00 0.00 C ATOM 614 O ARG A 43 7.015 -11.809 -3.758 1.00 0.00 O ATOM 615 CB ARG A 43 6.899 -12.623 -0.622 1.00 0.00 C ATOM 616 CG ARG A 43 7.685 -13.747 0.035 1.00 0.00 C ATOM 617 CD ARG A 43 6.878 -15.035 0.092 1.00 0.00 C ATOM 618 NE ARG A 43 7.731 -16.221 0.035 1.00 0.00 N ATOM 619 CZ ARG A 43 8.289 -16.690 -1.086 1.00 0.00 C ATOM 620 NH1 ARG A 43 8.106 -16.063 -2.247 1.00 0.00 N ATOM 621 NH2 ARG A 43 9.040 -17.786 -1.043 1.00 0.00 N ATOM 0 H ARG A 43 7.931 -10.566 0.293 1.00 0.00 H new ATOM 0 HA ARG A 43 8.629 -12.238 -1.841 1.00 0.00 H new ATOM 0 HB2 ARG A 43 6.402 -12.038 0.152 1.00 0.00 H new ATOM 0 HB3 ARG A 43 6.117 -13.055 -1.247 1.00 0.00 H new ATOM 0 HG2 ARG A 43 8.608 -13.919 -0.519 1.00 0.00 H new ATOM 0 HG3 ARG A 43 7.970 -13.451 1.044 1.00 0.00 H new ATOM 0 HD2 ARG A 43 6.292 -15.055 1.011 1.00 0.00 H new ATOM 0 HD3 ARG A 43 6.172 -15.057 -0.738 1.00 0.00 H new ATOM 0 HE ARG A 43 7.912 -16.722 0.905 1.00 0.00 H new ATOM 0 HH11 ARG A 43 7.536 -15.218 -2.286 1.00 0.00 H new ATOM 0 HH12 ARG A 43 8.536 -16.428 -3.097 1.00 0.00 H new ATOM 0 HH21 ARG A 43 9.190 -18.267 -0.156 1.00 0.00 H new ATOM 0 HH22 ARG A 43 9.467 -18.146 -1.897 1.00 0.00 H new ATOM 635 N ALA A 44 6.222 -10.102 -2.518 1.00 0.00 N ATOM 636 CA ALA A 44 5.416 -9.540 -3.603 1.00 0.00 C ATOM 637 C ALA A 44 6.274 -8.753 -4.603 1.00 0.00 C ATOM 638 O ALA A 44 5.814 -8.438 -5.702 1.00 0.00 O ATOM 639 CB ALA A 44 4.317 -8.649 -3.041 1.00 0.00 C ATOM 0 H ALA A 44 6.166 -9.585 -1.640 1.00 0.00 H new ATOM 0 HA ALA A 44 4.963 -10.374 -4.139 1.00 0.00 H new ATOM 0 HB1 ALA A 44 3.727 -8.239 -3.860 1.00 0.00 H new ATOM 0 HB2 ALA A 44 3.672 -9.236 -2.387 1.00 0.00 H new ATOM 0 HB3 ALA A 44 4.765 -7.834 -2.473 1.00 0.00 H new ATOM 645 N GLY A 45 7.513 -8.436 -4.219 1.00 0.00 N ATOM 646 CA GLY A 45 8.401 -7.688 -5.096 1.00 0.00 C ATOM 647 C GLY A 45 8.364 -6.190 -4.837 1.00 0.00 C ATOM 648 O GLY A 45 8.675 -5.397 -5.727 1.00 0.00 O ATOM 0 H GLY A 45 7.916 -8.685 -3.316 1.00 0.00 H new ATOM 0 HA2 GLY A 45 9.421 -8.049 -4.966 1.00 0.00 H new ATOM 0 HA3 GLY A 45 8.125 -7.879 -6.133 1.00 0.00 H new ATOM 652 N VAL A 46 7.982 -5.801 -3.620 1.00 0.00 N ATOM 653 CA VAL A 46 7.905 -4.388 -3.254 1.00 0.00 C ATOM 654 C VAL A 46 9.188 -3.929 -2.566 1.00 0.00 C ATOM 655 O VAL A 46 9.578 -4.474 -1.532 1.00 0.00 O ATOM 656 CB VAL A 46 6.700 -4.100 -2.330 1.00 0.00 C ATOM 657 CG1 VAL A 46 6.472 -2.600 -2.200 1.00 0.00 C ATOM 658 CG2 VAL A 46 5.443 -4.790 -2.845 1.00 0.00 C ATOM 0 H VAL A 46 7.722 -6.444 -2.873 1.00 0.00 H new ATOM 0 HA VAL A 46 7.773 -3.831 -4.181 1.00 0.00 H new ATOM 0 HB VAL A 46 6.927 -4.502 -1.342 1.00 0.00 H new ATOM 0 HG11 VAL A 46 5.620 -2.417 -1.546 1.00 0.00 H new ATOM 0 HG12 VAL A 46 7.361 -2.132 -1.777 1.00 0.00 H new ATOM 0 HG13 VAL A 46 6.272 -2.176 -3.184 1.00 0.00 H new ATOM 0 HG21 VAL A 46 4.609 -4.572 -2.178 1.00 0.00 H new ATOM 0 HG22 VAL A 46 5.212 -4.425 -3.846 1.00 0.00 H new ATOM 0 HG23 VAL A 46 5.608 -5.867 -2.880 1.00 0.00 H new ATOM 668 N GLN A 47 9.839 -2.921 -3.149 1.00 0.00 N ATOM 669 CA GLN A 47 11.082 -2.378 -2.599 1.00 0.00 C ATOM 670 C GLN A 47 10.834 -1.048 -1.892 1.00 0.00 C ATOM 671 O GLN A 47 9.802 -0.404 -2.099 1.00 0.00 O ATOM 672 CB GLN A 47 12.122 -2.178 -3.709 1.00 0.00 C ATOM 673 CG GLN A 47 12.511 -3.458 -4.433 1.00 0.00 C ATOM 674 CD GLN A 47 11.952 -3.522 -5.844 1.00 0.00 C ATOM 675 OE1 GLN A 47 10.754 -3.341 -6.055 1.00 0.00 O ATOM 676 NE2 GLN A 47 12.818 -3.780 -6.820 1.00 0.00 N ATOM 0 H GLN A 47 9.525 -2.463 -4.005 1.00 0.00 H new ATOM 0 HA GLN A 47 11.463 -3.097 -1.874 1.00 0.00 H new ATOM 0 HB2 GLN A 47 11.730 -1.467 -4.436 1.00 0.00 H new ATOM 0 HB3 GLN A 47 13.017 -1.731 -3.277 1.00 0.00 H new ATOM 0 HG2 GLN A 47 13.598 -3.533 -4.473 1.00 0.00 H new ATOM 0 HG3 GLN A 47 12.153 -4.316 -3.865 1.00 0.00 H new ATOM 0 HE21 GLN A 47 13.804 -3.924 -6.602 1.00 0.00 H new ATOM 0 HE22 GLN A 47 12.496 -3.834 -7.786 1.00 0.00 H new ATOM 685 N THR A 48 11.792 -0.637 -1.061 1.00 0.00 N ATOM 686 CA THR A 48 11.686 0.622 -0.327 1.00 0.00 C ATOM 687 C THR A 48 11.897 1.811 -1.264 1.00 0.00 C ATOM 688 O THR A 48 12.753 1.770 -2.151 1.00 0.00 O ATOM 689 CB THR A 48 12.707 0.673 0.814 1.00 0.00 C ATOM 690 OG1 THR A 48 12.747 -0.557 1.520 1.00 0.00 O ATOM 691 CG2 THR A 48 12.421 1.772 1.816 1.00 0.00 C ATOM 0 H THR A 48 12.650 -1.158 -0.880 1.00 0.00 H new ATOM 0 HA THR A 48 10.683 0.680 0.097 1.00 0.00 H new ATOM 0 HB THR A 48 13.665 0.875 0.334 1.00 0.00 H new ATOM 0 HG1 THR A 48 13.407 -0.499 2.242 1.00 0.00 H new ATOM 0 HG21 THR A 48 13.179 1.756 2.599 1.00 0.00 H new ATOM 0 HG22 THR A 48 12.440 2.738 1.312 1.00 0.00 H new ATOM 0 HG23 THR A 48 11.438 1.614 2.259 1.00 0.00 H new ATOM 699 N GLY A 49 11.110 2.867 -1.060 1.00 0.00 N ATOM 700 CA GLY A 49 11.220 4.055 -1.893 1.00 0.00 C ATOM 701 C GLY A 49 10.366 3.976 -3.150 1.00 0.00 C ATOM 702 O GLY A 49 10.654 4.647 -4.142 1.00 0.00 O ATOM 0 H GLY A 49 10.398 2.921 -0.332 1.00 0.00 H new ATOM 0 HA2 GLY A 49 10.924 4.929 -1.313 1.00 0.00 H new ATOM 0 HA3 GLY A 49 12.263 4.199 -2.176 1.00 0.00 H new ATOM 706 N ASP A 50 9.314 3.157 -3.107 1.00 0.00 N ATOM 707 CA ASP A 50 8.416 2.994 -4.249 1.00 0.00 C ATOM 708 C ASP A 50 7.299 4.038 -4.219 1.00 0.00 C ATOM 709 O ASP A 50 7.190 4.814 -3.267 1.00 0.00 O ATOM 710 CB ASP A 50 7.826 1.581 -4.256 1.00 0.00 C ATOM 711 CG ASP A 50 8.523 0.670 -5.246 1.00 0.00 C ATOM 712 OD1 ASP A 50 9.604 0.145 -4.910 1.00 0.00 O ATOM 713 OD2 ASP A 50 7.991 0.484 -6.359 1.00 0.00 O ATOM 0 H ASP A 50 9.064 2.596 -2.293 1.00 0.00 H new ATOM 0 HA ASP A 50 8.992 3.142 -5.163 1.00 0.00 H new ATOM 0 HB2 ASP A 50 7.902 1.153 -3.256 1.00 0.00 H new ATOM 0 HB3 ASP A 50 6.765 1.634 -4.500 1.00 0.00 H new ATOM 718 N ARG A 51 6.475 4.062 -5.270 1.00 0.00 N ATOM 719 CA ARG A 51 5.376 5.023 -5.358 1.00 0.00 C ATOM 720 C ARG A 51 4.062 4.340 -5.750 1.00 0.00 C ATOM 721 O ARG A 51 3.693 4.319 -6.925 1.00 0.00 O ATOM 722 CB ARG A 51 5.719 6.114 -6.381 1.00 0.00 C ATOM 723 CG ARG A 51 5.993 7.473 -5.759 1.00 0.00 C ATOM 724 CD ARG A 51 5.913 8.586 -6.794 1.00 0.00 C ATOM 725 NE ARG A 51 5.911 9.911 -6.173 1.00 0.00 N ATOM 726 CZ ARG A 51 7.008 10.532 -5.728 1.00 0.00 C ATOM 727 NH1 ARG A 51 8.205 9.960 -5.846 1.00 0.00 N ATOM 728 NH2 ARG A 51 6.908 11.732 -5.166 1.00 0.00 N ATOM 0 H ARG A 51 6.548 3.430 -6.067 1.00 0.00 H new ATOM 0 HA ARG A 51 5.242 5.471 -4.373 1.00 0.00 H new ATOM 0 HB2 ARG A 51 6.594 5.802 -6.951 1.00 0.00 H new ATOM 0 HB3 ARG A 51 4.895 6.208 -7.088 1.00 0.00 H new ATOM 0 HG2 ARG A 51 5.272 7.662 -4.963 1.00 0.00 H new ATOM 0 HG3 ARG A 51 6.982 7.472 -5.300 1.00 0.00 H new ATOM 0 HD2 ARG A 51 6.758 8.507 -7.478 1.00 0.00 H new ATOM 0 HD3 ARG A 51 5.009 8.463 -7.390 1.00 0.00 H new ATOM 0 HE ARG A 51 5.016 10.391 -6.073 1.00 0.00 H new ATOM 0 HH11 ARG A 51 8.290 9.040 -6.279 1.00 0.00 H new ATOM 0 HH12 ARG A 51 9.036 10.442 -5.503 1.00 0.00 H new ATOM 0 HH21 ARG A 51 5.995 12.178 -5.075 1.00 0.00 H new ATOM 0 HH22 ARG A 51 7.744 12.207 -4.826 1.00 0.00 H new ATOM 742 N ILE A 52 3.349 3.791 -4.763 1.00 0.00 N ATOM 743 CA ILE A 52 2.074 3.126 -5.032 1.00 0.00 C ATOM 744 C ILE A 52 0.998 4.151 -5.403 1.00 0.00 C ATOM 745 O ILE A 52 0.709 5.084 -4.643 1.00 0.00 O ATOM 746 CB ILE A 52 1.602 2.244 -3.846 1.00 0.00 C ATOM 747 CG1 ILE A 52 0.214 1.642 -4.129 1.00 0.00 C ATOM 748 CG2 ILE A 52 1.607 3.023 -2.540 1.00 0.00 C ATOM 749 CD1 ILE A 52 -0.947 2.564 -3.812 1.00 0.00 C ATOM 0 H ILE A 52 3.629 3.794 -3.782 1.00 0.00 H new ATOM 0 HA ILE A 52 2.236 2.460 -5.879 1.00 0.00 H new ATOM 0 HB ILE A 52 2.310 1.422 -3.739 1.00 0.00 H new ATOM 0 HG12 ILE A 52 0.161 1.361 -5.181 1.00 0.00 H new ATOM 0 HG13 ILE A 52 0.104 0.726 -3.548 1.00 0.00 H new ATOM 0 HG21 ILE A 52 1.271 2.376 -1.729 1.00 0.00 H new ATOM 0 HG22 ILE A 52 2.617 3.374 -2.330 1.00 0.00 H new ATOM 0 HG23 ILE A 52 0.936 3.878 -2.624 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -1.886 2.059 -4.041 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -0.925 2.826 -2.754 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -0.866 3.470 -4.412 1.00 0.00 H new ATOM 761 N ILE A 53 0.426 3.976 -6.591 1.00 0.00 N ATOM 762 CA ILE A 53 -0.601 4.880 -7.094 1.00 0.00 C ATOM 763 C ILE A 53 -1.981 4.218 -7.113 1.00 0.00 C ATOM 764 O ILE A 53 -2.996 4.887 -6.907 1.00 0.00 O ATOM 765 CB ILE A 53 -0.251 5.370 -8.517 1.00 0.00 C ATOM 766 CG1 ILE A 53 1.112 6.073 -8.520 1.00 0.00 C ATOM 767 CG2 ILE A 53 -1.332 6.298 -9.054 1.00 0.00 C ATOM 768 CD1 ILE A 53 1.975 5.714 -9.709 1.00 0.00 C ATOM 0 H ILE A 53 0.659 3.212 -7.225 1.00 0.00 H new ATOM 0 HA ILE A 53 -0.635 5.731 -6.413 1.00 0.00 H new ATOM 0 HB ILE A 53 -0.196 4.501 -9.173 1.00 0.00 H new ATOM 0 HG12 ILE A 53 0.955 7.152 -8.508 1.00 0.00 H new ATOM 0 HG13 ILE A 53 1.645 5.818 -7.604 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -1.062 6.629 -10.057 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -2.283 5.766 -9.091 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -1.426 7.164 -8.399 1.00 0.00 H new ATOM 0 HD11 ILE A 53 2.923 6.248 -9.645 1.00 0.00 H new ATOM 0 HD12 ILE A 53 2.163 4.640 -9.711 1.00 0.00 H new ATOM 0 HD13 ILE A 53 1.462 5.995 -10.629 1.00 0.00 H new ATOM 780 N LYS A 54 -2.023 2.905 -7.366 1.00 0.00 N ATOM 781 CA LYS A 54 -3.297 2.183 -7.416 1.00 0.00 C ATOM 782 C LYS A 54 -3.288 0.953 -6.510 1.00 0.00 C ATOM 783 O LYS A 54 -2.236 0.370 -6.247 1.00 0.00 O ATOM 784 CB LYS A 54 -3.609 1.762 -8.857 1.00 0.00 C ATOM 785 CG LYS A 54 -5.046 2.022 -9.280 1.00 0.00 C ATOM 786 CD LYS A 54 -5.421 1.203 -10.506 1.00 0.00 C ATOM 787 CE LYS A 54 -5.158 1.969 -11.793 1.00 0.00 C ATOM 788 NZ LYS A 54 -5.127 1.070 -12.981 1.00 0.00 N ATOM 0 H LYS A 54 -1.200 2.327 -7.537 1.00 0.00 H new ATOM 0 HA LYS A 54 -4.072 2.860 -7.056 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -2.940 2.295 -9.533 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -3.395 0.699 -8.969 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -5.719 1.778 -8.458 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -5.177 3.082 -9.495 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -4.851 0.274 -10.512 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -6.475 0.930 -10.453 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -5.932 2.724 -11.930 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -4.208 2.497 -11.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -4.945 1.632 -13.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -4.372 0.365 -12.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -6.042 0.585 -13.073 1.00 0.00 H new ATOM 802 N VAL A 55 -4.478 0.561 -6.047 1.00 0.00 N ATOM 803 CA VAL A 55 -4.628 -0.606 -5.180 1.00 0.00 C ATOM 804 C VAL A 55 -5.872 -1.410 -5.564 1.00 0.00 C ATOM 805 O VAL A 55 -7.000 -0.986 -5.312 1.00 0.00 O ATOM 806 CB VAL A 55 -4.707 -0.211 -3.686 1.00 0.00 C ATOM 807 CG1 VAL A 55 -3.385 0.381 -3.218 1.00 0.00 C ATOM 808 CG2 VAL A 55 -5.849 0.765 -3.436 1.00 0.00 C ATOM 0 H VAL A 55 -5.354 1.038 -6.260 1.00 0.00 H new ATOM 0 HA VAL A 55 -3.740 -1.222 -5.322 1.00 0.00 H new ATOM 0 HB VAL A 55 -4.905 -1.115 -3.110 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -3.460 0.653 -2.165 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -2.591 -0.355 -3.347 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -3.156 1.269 -3.806 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -5.880 1.025 -2.378 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -5.692 1.667 -4.027 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -6.793 0.302 -3.724 1.00 0.00 H new ATOM 818 N ASN A 56 -5.649 -2.572 -6.180 1.00 0.00 N ATOM 819 CA ASN A 56 -6.737 -3.455 -6.611 1.00 0.00 C ATOM 820 C ASN A 56 -7.622 -2.788 -7.670 1.00 0.00 C ATOM 821 O ASN A 56 -8.812 -3.091 -7.773 1.00 0.00 O ATOM 822 CB ASN A 56 -7.584 -3.887 -5.405 1.00 0.00 C ATOM 823 CG ASN A 56 -7.276 -5.304 -4.951 1.00 0.00 C ATOM 824 OD1 ASN A 56 -6.186 -5.826 -5.198 1.00 0.00 O ATOM 825 ND2 ASN A 56 -8.234 -5.936 -4.282 1.00 0.00 N ATOM 0 H ASN A 56 -4.717 -2.927 -6.394 1.00 0.00 H new ATOM 0 HA ASN A 56 -6.286 -4.338 -7.064 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -7.409 -3.199 -4.578 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -8.640 -3.814 -5.663 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -8.082 -6.889 -3.952 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -9.122 -5.468 -4.099 1.00 0.00 H new ATOM 832 N GLY A 57 -7.038 -1.881 -8.457 1.00 0.00 N ATOM 833 CA GLY A 57 -7.800 -1.196 -9.489 1.00 0.00 C ATOM 834 C GLY A 57 -8.402 0.116 -9.006 1.00 0.00 C ATOM 835 O GLY A 57 -8.596 1.040 -9.799 1.00 0.00 O ATOM 0 H GLY A 57 -6.056 -1.611 -8.397 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -7.152 -1.000 -10.343 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -8.599 -1.850 -9.839 1.00 0.00 H new ATOM 839 N THR A 58 -8.695 0.201 -7.707 1.00 0.00 N ATOM 840 CA THR A 58 -9.274 1.410 -7.131 1.00 0.00 C ATOM 841 C THR A 58 -8.188 2.447 -6.847 1.00 0.00 C ATOM 842 O THR A 58 -7.417 2.308 -5.895 1.00 0.00 O ATOM 843 CB THR A 58 -10.046 1.082 -5.846 1.00 0.00 C ATOM 844 OG1 THR A 58 -9.364 0.107 -5.075 1.00 0.00 O ATOM 845 CG2 THR A 58 -11.444 0.560 -6.107 1.00 0.00 C ATOM 0 H THR A 58 -8.540 -0.553 -7.037 1.00 0.00 H new ATOM 0 HA THR A 58 -9.971 1.830 -7.856 1.00 0.00 H new ATOM 0 HB THR A 58 -10.117 2.027 -5.308 1.00 0.00 H new ATOM 0 HG1 THR A 58 -8.404 0.152 -5.266 1.00 0.00 H new ATOM 0 HG21 THR A 58 -11.936 0.347 -5.158 1.00 0.00 H new ATOM 0 HG22 THR A 58 -12.017 1.310 -6.652 1.00 0.00 H new ATOM 0 HG23 THR A 58 -11.387 -0.354 -6.699 1.00 0.00 H new ATOM 853 N LEU A 59 -8.134 3.485 -7.682 1.00 0.00 N ATOM 854 CA LEU A 59 -7.143 4.551 -7.529 1.00 0.00 C ATOM 855 C LEU A 59 -7.365 5.315 -6.226 1.00 0.00 C ATOM 856 O LEU A 59 -8.498 5.453 -5.760 1.00 0.00 O ATOM 857 CB LEU A 59 -7.206 5.515 -8.721 1.00 0.00 C ATOM 858 CG LEU A 59 -5.856 5.853 -9.358 1.00 0.00 C ATOM 859 CD1 LEU A 59 -6.051 6.359 -10.780 1.00 0.00 C ATOM 860 CD2 LEU A 59 -5.113 6.884 -8.521 1.00 0.00 C ATOM 0 H LEU A 59 -8.766 3.611 -8.473 1.00 0.00 H new ATOM 0 HA LEU A 59 -6.155 4.093 -7.497 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -7.852 5.081 -9.485 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -7.677 6.442 -8.394 1.00 0.00 H new ATOM 0 HG LEU A 59 -5.255 4.944 -9.395 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -5.081 6.595 -11.218 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -6.541 5.589 -11.376 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -6.670 7.256 -10.765 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -4.156 7.112 -8.990 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -5.709 7.794 -8.452 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -4.942 6.486 -7.521 1.00 0.00 H new ATOM 872 N VAL A 60 -6.276 5.811 -5.640 1.00 0.00 N ATOM 873 CA VAL A 60 -6.355 6.559 -4.386 1.00 0.00 C ATOM 874 C VAL A 60 -6.442 8.071 -4.626 1.00 0.00 C ATOM 875 O VAL A 60 -5.984 8.866 -3.803 1.00 0.00 O ATOM 876 CB VAL A 60 -5.155 6.252 -3.462 1.00 0.00 C ATOM 877 CG1 VAL A 60 -5.286 4.858 -2.869 1.00 0.00 C ATOM 878 CG2 VAL A 60 -3.835 6.397 -4.208 1.00 0.00 C ATOM 0 H VAL A 60 -5.332 5.709 -6.012 1.00 0.00 H new ATOM 0 HA VAL A 60 -7.271 6.233 -3.893 1.00 0.00 H new ATOM 0 HB VAL A 60 -5.160 6.978 -2.649 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -4.433 4.657 -2.221 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -6.206 4.795 -2.288 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -5.313 4.122 -3.672 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -3.009 6.175 -3.532 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -3.814 5.703 -5.048 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -3.737 7.417 -4.578 1.00 0.00 H new ATOM 888 N THR A 61 -7.049 8.464 -5.749 1.00 0.00 N ATOM 889 CA THR A 61 -7.211 9.879 -6.082 1.00 0.00 C ATOM 890 C THR A 61 -8.346 10.498 -5.264 1.00 0.00 C ATOM 891 O THR A 61 -8.281 11.668 -4.881 1.00 0.00 O ATOM 892 CB THR A 61 -7.491 10.049 -7.579 1.00 0.00 C ATOM 893 OG1 THR A 61 -6.446 9.488 -8.353 1.00 0.00 O ATOM 894 CG2 THR A 61 -7.647 11.494 -8.005 1.00 0.00 C ATOM 0 H THR A 61 -7.435 7.822 -6.441 1.00 0.00 H new ATOM 0 HA THR A 61 -6.282 10.395 -5.837 1.00 0.00 H new ATOM 0 HB THR A 61 -8.435 9.533 -7.751 1.00 0.00 H new ATOM 0 HG1 THR A 61 -5.591 9.621 -7.894 1.00 0.00 H new ATOM 0 HG21 THR A 61 -7.843 11.538 -9.076 1.00 0.00 H new ATOM 0 HG22 THR A 61 -8.479 11.945 -7.465 1.00 0.00 H new ATOM 0 HG23 THR A 61 -6.731 12.040 -7.781 1.00 0.00 H new ATOM 902 N HIS A 62 -9.384 9.703 -5.001 1.00 0.00 N ATOM 903 CA HIS A 62 -10.538 10.165 -4.229 1.00 0.00 C ATOM 904 C HIS A 62 -10.752 9.295 -2.984 1.00 0.00 C ATOM 905 O HIS A 62 -11.885 9.106 -2.536 1.00 0.00 O ATOM 906 CB HIS A 62 -11.799 10.152 -5.103 1.00 0.00 C ATOM 907 CG HIS A 62 -11.963 8.905 -5.920 1.00 0.00 C ATOM 908 ND1 HIS A 62 -12.131 8.919 -7.289 1.00 0.00 N ATOM 909 CD2 HIS A 62 -11.978 7.599 -5.556 1.00 0.00 C ATOM 910 CE1 HIS A 62 -12.243 7.679 -7.730 1.00 0.00 C ATOM 911 NE2 HIS A 62 -12.153 6.858 -6.700 1.00 0.00 N ATOM 0 H HIS A 62 -9.449 8.734 -5.312 1.00 0.00 H new ATOM 0 HA HIS A 62 -10.340 11.186 -3.902 1.00 0.00 H new ATOM 0 HB2 HIS A 62 -12.673 10.272 -4.463 1.00 0.00 H new ATOM 0 HB3 HIS A 62 -11.773 11.012 -5.772 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -11.872 7.213 -4.553 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -12.384 7.386 -8.760 1.00 0.00 H new ATOM 0 HE2 HIS A 62 -12.205 5.840 -6.746 1.00 0.00 H new ATOM 920 N SER A 63 -9.659 8.764 -2.435 1.00 0.00 N ATOM 921 CA SER A 63 -9.730 7.911 -1.251 1.00 0.00 C ATOM 922 C SER A 63 -8.987 8.537 -0.072 1.00 0.00 C ATOM 923 O SER A 63 -7.979 9.221 -0.256 1.00 0.00 O ATOM 924 CB SER A 63 -9.152 6.526 -1.561 1.00 0.00 C ATOM 925 OG SER A 63 -9.553 6.080 -2.846 1.00 0.00 O ATOM 0 H SER A 63 -8.715 8.910 -2.792 1.00 0.00 H new ATOM 0 HA SER A 63 -10.779 7.808 -0.974 1.00 0.00 H new ATOM 0 HB2 SER A 63 -8.064 6.563 -1.509 1.00 0.00 H new ATOM 0 HB3 SER A 63 -9.483 5.813 -0.806 1.00 0.00 H new ATOM 0 HG SER A 63 -9.169 5.195 -3.020 1.00 0.00 H new ATOM 931 N ASN A 64 -9.496 8.299 1.137 1.00 0.00 N ATOM 932 CA ASN A 64 -8.888 8.840 2.354 1.00 0.00 C ATOM 933 C ASN A 64 -7.780 7.925 2.878 1.00 0.00 C ATOM 934 O ASN A 64 -7.685 6.761 2.486 1.00 0.00 O ATOM 935 CB ASN A 64 -9.955 9.036 3.436 1.00 0.00 C ATOM 936 CG ASN A 64 -9.934 10.435 4.024 1.00 0.00 C ATOM 937 OD1 ASN A 64 -10.529 11.360 3.473 1.00 0.00 O ATOM 938 ND2 ASN A 64 -9.245 10.597 5.149 1.00 0.00 N ATOM 0 H ASN A 64 -10.329 7.734 1.300 1.00 0.00 H new ATOM 0 HA ASN A 64 -8.444 9.804 2.104 1.00 0.00 H new ATOM 0 HB2 ASN A 64 -10.939 8.838 3.012 1.00 0.00 H new ATOM 0 HB3 ASN A 64 -9.799 8.308 4.232 1.00 0.00 H new ATOM 0 HD21 ASN A 64 -9.195 11.516 5.589 1.00 0.00 H new ATOM 0 HD22 ASN A 64 -8.766 9.802 5.573 1.00 0.00 H new ATOM 945 N HIS A 65 -6.944 8.465 3.768 1.00 0.00 N ATOM 946 CA HIS A 65 -5.836 7.706 4.352 1.00 0.00 C ATOM 947 C HIS A 65 -6.331 6.408 4.989 1.00 0.00 C ATOM 948 O HIS A 65 -5.939 5.316 4.574 1.00 0.00 O ATOM 949 CB HIS A 65 -5.096 8.561 5.392 1.00 0.00 C ATOM 950 CG HIS A 65 -4.122 7.790 6.227 1.00 0.00 C ATOM 951 ND1 HIS A 65 -4.474 7.155 7.400 1.00 0.00 N ATOM 952 CD2 HIS A 65 -2.801 7.547 6.053 1.00 0.00 C ATOM 953 CE1 HIS A 65 -3.415 6.556 7.910 1.00 0.00 C ATOM 954 NE2 HIS A 65 -2.388 6.779 7.112 1.00 0.00 N ATOM 0 H HIS A 65 -7.014 9.427 4.100 1.00 0.00 H new ATOM 0 HA HIS A 65 -5.145 7.446 3.550 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -4.565 9.362 4.878 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -5.828 9.033 6.047 1.00 0.00 H new ATOM 0 HD1 HIS A 65 -5.408 7.149 7.809 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -2.188 7.893 5.234 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -3.392 5.981 8.824 1.00 0.00 H new ATOM 963 N LEU A 66 -7.194 6.535 5.999 1.00 0.00 N ATOM 964 CA LEU A 66 -7.745 5.368 6.693 1.00 0.00 C ATOM 965 C LEU A 66 -8.463 4.438 5.716 1.00 0.00 C ATOM 966 O LEU A 66 -8.404 3.215 5.857 1.00 0.00 O ATOM 967 CB LEU A 66 -8.715 5.793 7.804 1.00 0.00 C ATOM 968 CG LEU A 66 -8.255 6.977 8.662 1.00 0.00 C ATOM 969 CD1 LEU A 66 -9.181 8.170 8.465 1.00 0.00 C ATOM 970 CD2 LEU A 66 -8.190 6.579 10.131 1.00 0.00 C ATOM 0 H LEU A 66 -7.526 7.432 6.354 1.00 0.00 H new ATOM 0 HA LEU A 66 -6.908 4.832 7.142 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -9.673 6.046 7.349 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -8.889 4.938 8.458 1.00 0.00 H new ATOM 0 HG LEU A 66 -7.254 7.267 8.344 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -8.839 9.001 9.082 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -9.172 8.468 7.417 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -10.195 7.895 8.756 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -7.862 7.432 10.725 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -9.178 6.262 10.466 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -7.484 5.758 10.255 1.00 0.00 H new ATOM 982 N GLU A 67 -9.138 5.026 4.724 1.00 0.00 N ATOM 983 CA GLU A 67 -9.867 4.253 3.719 1.00 0.00 C ATOM 984 C GLU A 67 -8.945 3.271 2.997 1.00 0.00 C ATOM 985 O GLU A 67 -9.333 2.135 2.725 1.00 0.00 O ATOM 986 CB GLU A 67 -10.529 5.183 2.698 1.00 0.00 C ATOM 987 CG GLU A 67 -11.891 5.697 3.139 1.00 0.00 C ATOM 988 CD GLU A 67 -12.673 6.333 2.004 1.00 0.00 C ATOM 989 OE1 GLU A 67 -12.188 7.334 1.434 1.00 0.00 O ATOM 990 OE2 GLU A 67 -13.771 5.832 1.689 1.00 0.00 O ATOM 0 H GLU A 67 -9.194 6.037 4.597 1.00 0.00 H new ATOM 0 HA GLU A 67 -10.638 3.685 4.239 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -9.872 6.032 2.512 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -10.639 4.652 1.752 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -12.469 4.872 3.555 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -11.758 6.427 3.937 1.00 0.00 H new ATOM 997 N VAL A 68 -7.723 3.709 2.692 1.00 0.00 N ATOM 998 CA VAL A 68 -6.759 2.854 2.005 1.00 0.00 C ATOM 999 C VAL A 68 -6.364 1.670 2.887 1.00 0.00 C ATOM 1000 O VAL A 68 -6.315 0.530 2.423 1.00 0.00 O ATOM 1001 CB VAL A 68 -5.488 3.633 1.595 1.00 0.00 C ATOM 1002 CG1 VAL A 68 -4.578 2.762 0.740 1.00 0.00 C ATOM 1003 CG2 VAL A 68 -5.851 4.915 0.853 1.00 0.00 C ATOM 0 H VAL A 68 -7.380 4.645 2.909 1.00 0.00 H new ATOM 0 HA VAL A 68 -7.245 2.490 1.100 1.00 0.00 H new ATOM 0 HB VAL A 68 -4.951 3.906 2.504 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -3.689 3.328 0.462 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -4.283 1.878 1.306 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -5.109 2.455 -0.161 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -4.940 5.445 0.575 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -6.415 4.668 -0.046 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -6.458 5.550 1.499 1.00 0.00 H new ATOM 1013 N VAL A 69 -6.088 1.949 4.160 1.00 0.00 N ATOM 1014 CA VAL A 69 -5.700 0.908 5.111 1.00 0.00 C ATOM 1015 C VAL A 69 -6.798 -0.147 5.255 1.00 0.00 C ATOM 1016 O VAL A 69 -6.549 -1.342 5.077 1.00 0.00 O ATOM 1017 CB VAL A 69 -5.386 1.498 6.504 1.00 0.00 C ATOM 1018 CG1 VAL A 69 -4.733 0.453 7.398 1.00 0.00 C ATOM 1019 CG2 VAL A 69 -4.503 2.735 6.387 1.00 0.00 C ATOM 0 H VAL A 69 -6.126 2.888 4.557 1.00 0.00 H new ATOM 0 HA VAL A 69 -4.799 0.442 4.712 1.00 0.00 H new ATOM 0 HB VAL A 69 -6.328 1.799 6.962 1.00 0.00 H new ATOM 0 HG11 VAL A 69 -4.521 0.890 8.374 1.00 0.00 H new ATOM 0 HG12 VAL A 69 -5.407 -0.395 7.519 1.00 0.00 H new ATOM 0 HG13 VAL A 69 -3.803 0.114 6.942 1.00 0.00 H new ATOM 0 HG21 VAL A 69 -4.297 3.130 7.382 1.00 0.00 H new ATOM 0 HG22 VAL A 69 -3.565 2.468 5.901 1.00 0.00 H new ATOM 0 HG23 VAL A 69 -5.015 3.493 5.794 1.00 0.00 H new ATOM 1029 N LYS A 70 -8.010 0.305 5.584 1.00 0.00 N ATOM 1030 CA LYS A 70 -9.149 -0.596 5.760 1.00 0.00 C ATOM 1031 C LYS A 70 -9.420 -1.418 4.498 1.00 0.00 C ATOM 1032 O LYS A 70 -9.756 -2.597 4.588 1.00 0.00 O ATOM 1033 CB LYS A 70 -10.406 0.184 6.174 1.00 0.00 C ATOM 1034 CG LYS A 70 -10.866 1.220 5.157 1.00 0.00 C ATOM 1035 CD LYS A 70 -11.958 2.113 5.728 1.00 0.00 C ATOM 1036 CE LYS A 70 -11.394 3.135 6.704 1.00 0.00 C ATOM 1037 NZ LYS A 70 -12.350 3.453 7.803 1.00 0.00 N ATOM 0 H LYS A 70 -8.227 1.290 5.734 1.00 0.00 H new ATOM 0 HA LYS A 70 -8.892 -1.291 6.560 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -11.217 -0.523 6.347 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -10.212 0.685 7.123 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -10.018 1.832 4.849 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -11.236 0.716 4.264 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -12.469 2.629 4.915 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -12.703 1.499 6.234 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -10.466 2.754 7.131 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -11.145 4.050 6.166 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -11.923 4.153 8.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -13.226 3.842 7.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -12.569 2.586 8.334 1.00 0.00 H new ATOM 1051 N LEU A 71 -9.273 -0.796 3.327 1.00 0.00 N ATOM 1052 CA LEU A 71 -9.502 -1.489 2.058 1.00 0.00 C ATOM 1053 C LEU A 71 -8.479 -2.606 1.851 1.00 0.00 C ATOM 1054 O LEU A 71 -8.845 -3.736 1.524 1.00 0.00 O ATOM 1055 CB LEU A 71 -9.452 -0.499 0.885 1.00 0.00 C ATOM 1056 CG LEU A 71 -10.371 -0.824 -0.300 1.00 0.00 C ATOM 1057 CD1 LEU A 71 -10.045 -2.193 -0.884 1.00 0.00 C ATOM 1058 CD2 LEU A 71 -11.834 -0.755 0.119 1.00 0.00 C ATOM 0 H LEU A 71 -8.998 0.181 3.231 1.00 0.00 H new ATOM 0 HA LEU A 71 -10.495 -1.937 2.095 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -9.709 0.492 1.259 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -8.426 -0.447 0.521 1.00 0.00 H new ATOM 0 HG LEU A 71 -10.199 -0.076 -1.074 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -10.711 -2.399 -1.722 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -9.011 -2.204 -1.230 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -10.179 -2.957 -0.118 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -12.469 -0.989 -0.736 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -12.019 -1.475 0.916 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -12.063 0.249 0.477 1.00 0.00 H new ATOM 1070 N ILE A 72 -7.199 -2.291 2.054 1.00 0.00 N ATOM 1071 CA ILE A 72 -6.138 -3.285 1.898 1.00 0.00 C ATOM 1072 C ILE A 72 -6.254 -4.368 2.973 1.00 0.00 C ATOM 1073 O ILE A 72 -6.154 -5.558 2.677 1.00 0.00 O ATOM 1074 CB ILE A 72 -4.727 -2.647 1.959 1.00 0.00 C ATOM 1075 CG1 ILE A 72 -4.600 -1.513 0.936 1.00 0.00 C ATOM 1076 CG2 ILE A 72 -3.652 -3.700 1.710 1.00 0.00 C ATOM 1077 CD1 ILE A 72 -3.534 -0.497 1.287 1.00 0.00 C ATOM 0 H ILE A 72 -6.874 -1.363 2.325 1.00 0.00 H new ATOM 0 HA ILE A 72 -6.265 -3.731 0.912 1.00 0.00 H new ATOM 0 HB ILE A 72 -4.586 -2.232 2.957 1.00 0.00 H new ATOM 0 HG12 ILE A 72 -4.375 -1.940 -0.041 1.00 0.00 H new ATOM 0 HG13 ILE A 72 -5.560 -1.004 0.849 1.00 0.00 H new ATOM 0 HG21 ILE A 72 -2.668 -3.233 1.757 1.00 0.00 H new ATOM 0 HG22 ILE A 72 -3.721 -4.478 2.471 1.00 0.00 H new ATOM 0 HG23 ILE A 72 -3.797 -4.142 0.724 1.00 0.00 H new ATOM 0 HD11 ILE A 72 -3.501 0.276 0.519 1.00 0.00 H new ATOM 0 HD12 ILE A 72 -3.768 -0.042 2.250 1.00 0.00 H new ATOM 0 HD13 ILE A 72 -2.565 -0.992 1.346 1.00 0.00 H new ATOM 1089 N LYS A 73 -6.470 -3.944 4.219 1.00 0.00 N ATOM 1090 CA LYS A 73 -6.606 -4.881 5.334 1.00 0.00 C ATOM 1091 C LYS A 73 -7.886 -5.714 5.220 1.00 0.00 C ATOM 1092 O LYS A 73 -7.948 -6.832 5.736 1.00 0.00 O ATOM 1093 CB LYS A 73 -6.584 -4.135 6.671 1.00 0.00 C ATOM 1094 CG LYS A 73 -5.194 -4.009 7.277 1.00 0.00 C ATOM 1095 CD LYS A 73 -5.254 -3.812 8.784 1.00 0.00 C ATOM 1096 CE LYS A 73 -4.567 -2.520 9.200 1.00 0.00 C ATOM 1097 NZ LYS A 73 -4.671 -2.279 10.665 1.00 0.00 N ATOM 0 H LYS A 73 -6.554 -2.962 4.480 1.00 0.00 H new ATOM 0 HA LYS A 73 -5.756 -5.562 5.291 1.00 0.00 H new ATOM 0 HB2 LYS A 73 -7.000 -3.138 6.528 1.00 0.00 H new ATOM 0 HB3 LYS A 73 -7.233 -4.653 7.377 1.00 0.00 H new ATOM 0 HG2 LYS A 73 -4.615 -4.904 7.050 1.00 0.00 H new ATOM 0 HG3 LYS A 73 -4.673 -3.168 6.820 1.00 0.00 H new ATOM 0 HD2 LYS A 73 -6.294 -3.795 9.110 1.00 0.00 H new ATOM 0 HD3 LYS A 73 -4.778 -4.656 9.283 1.00 0.00 H new ATOM 0 HE2 LYS A 73 -3.516 -2.560 8.913 1.00 0.00 H new ATOM 0 HE3 LYS A 73 -5.013 -1.683 8.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 73 -4.190 -1.389 10.905 1.00 0.00 H new ATOM 0 HZ2 LYS A 73 -5.673 -2.215 10.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 73 -4.223 -3.064 11.179 1.00 0.00 H new ATOM 1111 N SER A 74 -8.907 -5.166 4.549 1.00 0.00 N ATOM 1112 CA SER A 74 -10.184 -5.867 4.377 1.00 0.00 C ATOM 1113 C SER A 74 -9.987 -7.233 3.715 1.00 0.00 C ATOM 1114 O SER A 74 -10.724 -8.177 4.003 1.00 0.00 O ATOM 1115 CB SER A 74 -11.151 -5.021 3.546 1.00 0.00 C ATOM 1116 OG SER A 74 -12.040 -4.299 4.382 1.00 0.00 O ATOM 0 H SER A 74 -8.873 -4.242 4.118 1.00 0.00 H new ATOM 0 HA SER A 74 -10.608 -6.027 5.368 1.00 0.00 H new ATOM 0 HB2 SER A 74 -10.589 -4.327 2.922 1.00 0.00 H new ATOM 0 HB3 SER A 74 -11.719 -5.665 2.875 1.00 0.00 H new ATOM 0 HG SER A 74 -11.588 -3.502 4.729 1.00 0.00 H new ATOM 1122 N GLY A 75 -8.989 -7.334 2.833 1.00 0.00 N ATOM 1123 CA GLY A 75 -8.717 -8.590 2.155 1.00 0.00 C ATOM 1124 C GLY A 75 -7.360 -9.158 2.520 1.00 0.00 C ATOM 1125 O GLY A 75 -6.468 -8.422 2.949 1.00 0.00 O ATOM 0 H GLY A 75 -8.366 -6.567 2.578 1.00 0.00 H new ATOM 0 HA2 GLY A 75 -9.492 -9.313 2.410 1.00 0.00 H new ATOM 0 HA3 GLY A 75 -8.766 -8.437 1.077 1.00 0.00 H new ATOM 1129 N SER A 76 -7.197 -10.469 2.349 1.00 0.00 N ATOM 1130 CA SER A 76 -5.932 -11.131 2.662 1.00 0.00 C ATOM 1131 C SER A 76 -4.832 -10.678 1.701 1.00 0.00 C ATOM 1132 O SER A 76 -3.807 -10.144 2.127 1.00 0.00 O ATOM 1133 CB SER A 76 -6.090 -12.655 2.600 1.00 0.00 C ATOM 1134 OG SER A 76 -7.245 -13.028 1.865 1.00 0.00 O ATOM 0 H SER A 76 -7.923 -11.092 1.996 1.00 0.00 H new ATOM 0 HA SER A 76 -5.646 -10.850 3.676 1.00 0.00 H new ATOM 0 HB2 SER A 76 -5.206 -13.095 2.139 1.00 0.00 H new ATOM 0 HB3 SER A 76 -6.155 -13.057 3.611 1.00 0.00 H new ATOM 0 HG SER A 76 -7.317 -14.005 1.842 1.00 0.00 H new ATOM 1140 N TYR A 77 -5.053 -10.888 0.405 1.00 0.00 N ATOM 1141 CA TYR A 77 -4.081 -10.495 -0.610 1.00 0.00 C ATOM 1142 C TYR A 77 -4.695 -9.502 -1.595 1.00 0.00 C ATOM 1143 O TYR A 77 -5.883 -9.586 -1.917 1.00 0.00 O ATOM 1144 CB TYR A 77 -3.555 -11.728 -1.354 1.00 0.00 C ATOM 1145 CG TYR A 77 -4.597 -12.424 -2.200 1.00 0.00 C ATOM 1146 CD1 TYR A 77 -5.542 -13.260 -1.621 1.00 0.00 C ATOM 1147 CD2 TYR A 77 -4.633 -12.244 -3.575 1.00 0.00 C ATOM 1148 CE1 TYR A 77 -6.496 -13.894 -2.389 1.00 0.00 C ATOM 1149 CE2 TYR A 77 -5.584 -12.874 -4.351 1.00 0.00 C ATOM 1150 CZ TYR A 77 -6.513 -13.700 -3.754 1.00 0.00 C ATOM 1151 OH TYR A 77 -7.463 -14.330 -4.524 1.00 0.00 O ATOM 0 H TYR A 77 -5.896 -11.327 0.034 1.00 0.00 H new ATOM 0 HA TYR A 77 -3.245 -10.007 -0.109 1.00 0.00 H new ATOM 0 HB2 TYR A 77 -2.724 -11.428 -1.993 1.00 0.00 H new ATOM 0 HB3 TYR A 77 -3.159 -12.437 -0.627 1.00 0.00 H new ATOM 0 HD1 TYR A 77 -5.530 -13.416 -0.552 1.00 0.00 H new ATOM 0 HD2 TYR A 77 -3.905 -11.600 -4.046 1.00 0.00 H new ATOM 0 HE1 TYR A 77 -7.226 -14.539 -1.924 1.00 0.00 H new ATOM 0 HE2 TYR A 77 -5.601 -12.721 -5.420 1.00 0.00 H new ATOM 0 HH TYR A 77 -7.336 -14.086 -5.465 1.00 0.00 H new ATOM 1161 N VAL A 78 -3.877 -8.558 -2.065 1.00 0.00 N ATOM 1162 CA VAL A 78 -4.338 -7.540 -3.007 1.00 0.00 C ATOM 1163 C VAL A 78 -3.219 -7.076 -3.938 1.00 0.00 C ATOM 1164 O VAL A 78 -2.044 -7.051 -3.558 1.00 0.00 O ATOM 1165 CB VAL A 78 -4.912 -6.306 -2.275 1.00 0.00 C ATOM 1166 CG1 VAL A 78 -6.247 -6.636 -1.627 1.00 0.00 C ATOM 1167 CG2 VAL A 78 -3.925 -5.783 -1.239 1.00 0.00 C ATOM 0 H VAL A 78 -2.893 -8.479 -1.808 1.00 0.00 H new ATOM 0 HA VAL A 78 -5.123 -8.011 -3.598 1.00 0.00 H new ATOM 0 HB VAL A 78 -5.077 -5.521 -3.013 1.00 0.00 H new ATOM 0 HG11 VAL A 78 -6.632 -5.753 -1.118 1.00 0.00 H new ATOM 0 HG12 VAL A 78 -6.955 -6.951 -2.393 1.00 0.00 H new ATOM 0 HG13 VAL A 78 -6.112 -7.441 -0.905 1.00 0.00 H new ATOM 0 HG21 VAL A 78 -4.351 -4.914 -0.737 1.00 0.00 H new ATOM 0 HG22 VAL A 78 -3.721 -6.563 -0.505 1.00 0.00 H new ATOM 0 HG23 VAL A 78 -2.996 -5.497 -1.733 1.00 0.00 H new ATOM 1177 N ALA A 79 -3.599 -6.685 -5.154 1.00 0.00 N ATOM 1178 CA ALA A 79 -2.644 -6.194 -6.143 1.00 0.00 C ATOM 1179 C ALA A 79 -2.513 -4.679 -6.028 1.00 0.00 C ATOM 1180 O ALA A 79 -3.498 -3.989 -5.778 1.00 0.00 O ATOM 1181 CB ALA A 79 -3.074 -6.593 -7.547 1.00 0.00 C ATOM 0 H ALA A 79 -4.566 -6.700 -5.477 1.00 0.00 H new ATOM 0 HA ALA A 79 -1.671 -6.646 -5.949 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -2.350 -6.218 -8.270 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -3.127 -7.680 -7.616 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -4.054 -6.168 -7.762 1.00 0.00 H new ATOM 1187 N LEU A 80 -1.297 -4.164 -6.184 1.00 0.00 N ATOM 1188 CA LEU A 80 -1.062 -2.728 -6.068 1.00 0.00 C ATOM 1189 C LEU A 80 -0.198 -2.197 -7.211 1.00 0.00 C ATOM 1190 O LEU A 80 0.888 -2.718 -7.477 1.00 0.00 O ATOM 1191 CB LEU A 80 -0.394 -2.418 -4.724 1.00 0.00 C ATOM 1192 CG LEU A 80 -1.343 -2.349 -3.523 1.00 0.00 C ATOM 1193 CD1 LEU A 80 -1.837 -3.738 -3.142 1.00 0.00 C ATOM 1194 CD2 LEU A 80 -0.655 -1.683 -2.339 1.00 0.00 C ATOM 0 H LEU A 80 -0.464 -4.715 -6.390 1.00 0.00 H new ATOM 0 HA LEU A 80 -2.029 -2.229 -6.125 1.00 0.00 H new ATOM 0 HB2 LEU A 80 0.360 -3.180 -4.527 1.00 0.00 H new ATOM 0 HB3 LEU A 80 0.129 -1.466 -4.808 1.00 0.00 H new ATOM 0 HG LEU A 80 -2.207 -1.747 -3.805 1.00 0.00 H new ATOM 0 HD11 LEU A 80 -2.509 -3.663 -2.287 1.00 0.00 H new ATOM 0 HD12 LEU A 80 -2.370 -4.179 -3.985 1.00 0.00 H new ATOM 0 HD13 LEU A 80 -0.986 -4.368 -2.881 1.00 0.00 H new ATOM 0 HD21 LEU A 80 -1.343 -1.642 -1.494 1.00 0.00 H new ATOM 0 HD22 LEU A 80 0.228 -2.258 -2.060 1.00 0.00 H new ATOM 0 HD23 LEU A 80 -0.357 -0.671 -2.613 1.00 0.00 H new ATOM 1206 N THR A 81 -0.684 -1.142 -7.867 1.00 0.00 N ATOM 1207 CA THR A 81 0.041 -0.512 -8.966 1.00 0.00 C ATOM 1208 C THR A 81 0.909 0.621 -8.429 1.00 0.00 C ATOM 1209 O THR A 81 0.392 1.645 -7.964 1.00 0.00 O ATOM 1210 CB THR A 81 -0.930 0.030 -10.020 1.00 0.00 C ATOM 1211 OG1 THR A 81 -1.753 -1.005 -10.530 1.00 0.00 O ATOM 1212 CG2 THR A 81 -0.236 0.689 -11.194 1.00 0.00 C ATOM 0 H THR A 81 -1.581 -0.706 -7.653 1.00 0.00 H new ATOM 0 HA THR A 81 0.675 -1.263 -9.437 1.00 0.00 H new ATOM 0 HB THR A 81 -1.523 0.783 -9.501 1.00 0.00 H new ATOM 0 HG1 THR A 81 -1.193 -1.695 -10.942 1.00 0.00 H new ATOM 0 HG21 THR A 81 -0.982 1.050 -11.902 1.00 0.00 H new ATOM 0 HG22 THR A 81 0.363 1.528 -10.839 1.00 0.00 H new ATOM 0 HG23 THR A 81 0.411 -0.036 -11.688 1.00 0.00 H new ATOM 1220 N VAL A 82 2.226 0.424 -8.483 1.00 0.00 N ATOM 1221 CA VAL A 82 3.176 1.418 -7.993 1.00 0.00 C ATOM 1222 C VAL A 82 4.105 1.908 -9.105 1.00 0.00 C ATOM 1223 O VAL A 82 4.057 1.414 -10.232 1.00 0.00 O ATOM 1224 CB VAL A 82 4.029 0.851 -6.833 1.00 0.00 C ATOM 1225 CG1 VAL A 82 3.149 0.141 -5.812 1.00 0.00 C ATOM 1226 CG2 VAL A 82 5.104 -0.090 -7.358 1.00 0.00 C ATOM 0 H VAL A 82 2.659 -0.418 -8.863 1.00 0.00 H new ATOM 0 HA VAL A 82 2.588 2.261 -7.630 1.00 0.00 H new ATOM 0 HB VAL A 82 4.522 1.688 -6.338 1.00 0.00 H new ATOM 0 HG11 VAL A 82 3.770 -0.250 -5.006 1.00 0.00 H new ATOM 0 HG12 VAL A 82 2.425 0.846 -5.404 1.00 0.00 H new ATOM 0 HG13 VAL A 82 2.622 -0.682 -6.295 1.00 0.00 H new ATOM 0 HG21 VAL A 82 5.690 -0.475 -6.523 1.00 0.00 H new ATOM 0 HG22 VAL A 82 4.635 -0.920 -7.886 1.00 0.00 H new ATOM 0 HG23 VAL A 82 5.758 0.451 -8.042 1.00 0.00 H new ATOM 1236 N GLN A 83 4.950 2.881 -8.772 1.00 0.00 N ATOM 1237 CA GLN A 83 5.901 3.445 -9.724 1.00 0.00 C ATOM 1238 C GLN A 83 7.270 3.632 -9.070 1.00 0.00 C ATOM 1239 O GLN A 83 7.366 3.856 -7.860 1.00 0.00 O ATOM 1240 CB GLN A 83 5.385 4.784 -10.262 1.00 0.00 C ATOM 1241 CG GLN A 83 6.307 5.428 -11.287 1.00 0.00 C ATOM 1242 CD GLN A 83 5.669 6.612 -11.990 1.00 0.00 C ATOM 1243 OE1 GLN A 83 5.022 6.456 -13.026 1.00 0.00 O ATOM 1244 NE2 GLN A 83 5.848 7.804 -11.432 1.00 0.00 N ATOM 0 H GLN A 83 4.994 3.297 -7.842 1.00 0.00 H new ATOM 0 HA GLN A 83 6.007 2.749 -10.556 1.00 0.00 H new ATOM 0 HB2 GLN A 83 4.405 4.630 -10.714 1.00 0.00 H new ATOM 0 HB3 GLN A 83 5.247 5.472 -9.428 1.00 0.00 H new ATOM 0 HG2 GLN A 83 7.221 5.755 -10.792 1.00 0.00 H new ATOM 0 HG3 GLN A 83 6.595 4.683 -12.029 1.00 0.00 H new ATOM 0 HE21 GLN A 83 6.391 7.889 -10.573 1.00 0.00 H new ATOM 0 HE22 GLN A 83 5.442 8.635 -11.863 1.00 0.00 H new ATOM 1253 N GLY A 84 8.325 3.541 -9.881 1.00 0.00 N ATOM 1254 CA GLY A 84 9.675 3.703 -9.372 1.00 0.00 C ATOM 1255 C GLY A 84 10.684 3.998 -10.468 1.00 0.00 C ATOM 1256 O GLY A 84 10.322 4.503 -11.534 1.00 0.00 O ATOM 0 H GLY A 84 8.266 3.358 -10.883 1.00 0.00 H new ATOM 0 HA2 GLY A 84 9.689 4.513 -8.643 1.00 0.00 H new ATOM 0 HA3 GLY A 84 9.972 2.796 -8.846 1.00 0.00 H new ATOM 1379 N LYS B 93 -0.571 11.814 6.949 1.00 0.00 N ATOM 1380 CA LYS B 93 -1.143 10.716 6.173 1.00 0.00 C ATOM 1381 C LYS B 93 -0.121 9.589 5.986 1.00 0.00 C ATOM 1382 O LYS B 93 0.104 9.115 4.870 1.00 0.00 O ATOM 1383 CB LYS B 93 -1.644 11.224 4.814 1.00 0.00 C ATOM 1384 CG LYS B 93 -0.589 11.963 3.999 1.00 0.00 C ATOM 1385 CD LYS B 93 -0.569 13.452 4.321 1.00 0.00 C ATOM 1386 CE LYS B 93 0.842 13.940 4.611 1.00 0.00 C ATOM 1387 NZ LYS B 93 0.889 15.410 4.857 1.00 0.00 N ATOM 0 HA LYS B 93 -1.992 10.313 6.726 1.00 0.00 H new ATOM 0 HB2 LYS B 93 -2.009 10.377 4.233 1.00 0.00 H new ATOM 0 HB3 LYS B 93 -2.493 11.888 4.977 1.00 0.00 H new ATOM 0 HG2 LYS B 93 0.393 11.534 4.200 1.00 0.00 H new ATOM 0 HG3 LYS B 93 -0.786 11.823 2.936 1.00 0.00 H new ATOM 0 HD2 LYS B 93 -0.984 14.012 3.483 1.00 0.00 H new ATOM 0 HD3 LYS B 93 -1.207 13.648 5.183 1.00 0.00 H new ATOM 0 HE2 LYS B 93 1.235 13.415 5.482 1.00 0.00 H new ATOM 0 HE3 LYS B 93 1.490 13.693 3.770 1.00 0.00 H new ATOM 0 HZ1 LYS B 93 1.869 15.698 5.050 1.00 0.00 H new ATOM 0 HZ2 LYS B 93 0.539 15.914 4.017 1.00 0.00 H new ATOM 0 HZ3 LYS B 93 0.291 15.644 5.675 1.00 0.00 H new ATOM 1401 N VAL B 94 0.492 9.161 7.091 1.00 0.00 N ATOM 1402 CA VAL B 94 1.484 8.088 7.059 1.00 0.00 C ATOM 1403 C VAL B 94 0.885 6.776 7.556 1.00 0.00 C ATOM 1404 O VAL B 94 0.144 6.753 8.541 1.00 0.00 O ATOM 1405 CB VAL B 94 2.731 8.430 7.903 1.00 0.00 C ATOM 1406 CG1 VAL B 94 3.577 9.485 7.205 1.00 0.00 C ATOM 1407 CG2 VAL B 94 2.337 8.888 9.303 1.00 0.00 C ATOM 0 H VAL B 94 0.317 9.543 8.021 1.00 0.00 H new ATOM 0 HA VAL B 94 1.791 7.977 6.019 1.00 0.00 H new ATOM 0 HB VAL B 94 3.329 7.525 8.005 1.00 0.00 H new ATOM 0 HG11 VAL B 94 4.451 9.713 7.815 1.00 0.00 H new ATOM 0 HG12 VAL B 94 3.900 9.109 6.234 1.00 0.00 H new ATOM 0 HG13 VAL B 94 2.987 10.390 7.065 1.00 0.00 H new ATOM 0 HG21 VAL B 94 3.235 9.122 9.875 1.00 0.00 H new ATOM 0 HG22 VAL B 94 1.710 9.777 9.232 1.00 0.00 H new ATOM 0 HG23 VAL B 94 1.785 8.093 9.804 1.00 0.00 H new ATOM 1417 N THR B 95 1.200 5.687 6.860 1.00 0.00 N ATOM 1418 CA THR B 95 0.692 4.365 7.214 1.00 0.00 C ATOM 1419 C THR B 95 1.843 3.412 7.539 1.00 0.00 C ATOM 1420 O THR B 95 2.959 3.587 7.050 1.00 0.00 O ATOM 1421 CB THR B 95 -0.146 3.798 6.061 1.00 0.00 C ATOM 1422 OG1 THR B 95 -0.894 4.830 5.426 1.00 0.00 O ATOM 1423 CG2 THR B 95 -1.112 2.711 6.493 1.00 0.00 C ATOM 0 H THR B 95 1.809 5.695 6.042 1.00 0.00 H new ATOM 0 HA THR B 95 0.064 4.464 8.099 1.00 0.00 H new ATOM 0 HB THR B 95 0.573 3.357 5.371 1.00 0.00 H new ATOM 0 HG1 THR B 95 -1.329 5.385 6.107 1.00 0.00 H new ATOM 0 HG21 THR B 95 -1.671 2.356 5.627 1.00 0.00 H new ATOM 0 HG22 THR B 95 -0.555 1.882 6.930 1.00 0.00 H new ATOM 0 HG23 THR B 95 -1.805 3.113 7.233 1.00 0.00 H new ATOM 1431 N ASP B 96 1.563 2.403 8.362 1.00 0.00 N ATOM 1432 CA ASP B 96 2.575 1.420 8.744 1.00 0.00 C ATOM 1433 C ASP B 96 1.920 0.112 9.182 1.00 0.00 C ATOM 1434 O ASP B 96 1.103 0.093 10.104 1.00 0.00 O ATOM 1435 CB ASP B 96 3.474 1.967 9.863 1.00 0.00 C ATOM 1436 CG ASP B 96 2.693 2.424 11.082 1.00 0.00 C ATOM 1437 OD1 ASP B 96 2.050 3.493 11.009 1.00 0.00 O ATOM 1438 OD2 ASP B 96 2.730 1.717 12.111 1.00 0.00 O ATOM 0 H ASP B 96 0.645 2.245 8.777 1.00 0.00 H new ATOM 0 HA ASP B 96 3.196 1.221 7.871 1.00 0.00 H new ATOM 0 HB2 ASP B 96 4.183 1.195 10.161 1.00 0.00 H new ATOM 0 HB3 ASP B 96 4.057 2.804 9.477 1.00 0.00 H new ATOM 1443 N LEU B 97 2.283 -0.976 8.507 1.00 0.00 N ATOM 1444 CA LEU B 97 1.733 -2.295 8.812 1.00 0.00 C ATOM 1445 C LEU B 97 2.844 -3.304 9.114 1.00 0.00 C ATOM 1446 O LEU B 97 4.029 -2.904 9.117 1.00 0.00 O ATOM 1447 CB LEU B 97 0.881 -2.788 7.640 1.00 0.00 C ATOM 1448 CG LEU B 97 -0.625 -2.558 7.792 1.00 0.00 C ATOM 1449 CD1 LEU B 97 -1.256 -2.277 6.436 1.00 0.00 C ATOM 1450 CD2 LEU B 97 -1.286 -3.760 8.457 1.00 0.00 C ATOM 1451 OXT LEU B 97 2.518 -4.488 9.349 1.00 0.00 O ATOM 0 H LEU B 97 2.958 -0.970 7.742 1.00 0.00 H new ATOM 0 HA LEU B 97 1.109 -2.205 9.701 1.00 0.00 H new ATOM 0 HB2 LEU B 97 1.219 -2.291 6.731 1.00 0.00 H new ATOM 0 HB3 LEU B 97 1.058 -3.855 7.505 1.00 0.00 H new ATOM 0 HG LEU B 97 -0.781 -1.689 8.431 1.00 0.00 H new ATOM 0 HD11 LEU B 97 -2.327 -2.115 6.559 1.00 0.00 H new ATOM 0 HD12 LEU B 97 -0.802 -1.386 6.001 1.00 0.00 H new ATOM 0 HD13 LEU B 97 -1.091 -3.128 5.775 1.00 0.00 H new ATOM 0 HD21 LEU B 97 -2.356 -3.578 8.556 1.00 0.00 H new ATOM 0 HD22 LEU B 97 -1.124 -4.648 7.846 1.00 0.00 H new ATOM 0 HD23 LEU B 97 -0.851 -3.914 9.444 1.00 0.00 H new