USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 629 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 22 THR OG1 : rot -23:sc= 1.18 USER MOD Set 1.2: A 25 ASN : amide:sc= 1.57 K(o=2.7,f=-8.5!) USER MOD Set 2.1: A 7 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0 USER MOD Set 3.1: A 6 LYS NZ :NH3+ -172:sc= 0.643 (180deg=0) USER MOD Set 3.2: A 12 THR OG1 : rot 166:sc= 0.584 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 129:sc= 1.27 (180deg=0.973) USER MOD Single : A 2 GLN : amide:sc= -0.897 K(o=-0.9,f=-1.6) USER MOD Single : A 11 LYS NZ :NH3+ -132:sc= 1.09 (180deg=-1.47!) USER MOD Single : A 14 THR OG1 : rot -65:sc= 0.0301 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -161:sc= 2 (180deg=1.53) USER MOD Single : A 29 LYS NZ :NH3+ -179:sc= 1.2 (180deg=1.13) USER MOD Single : A 31 GLN : amide:sc= -0.131 K(o=-0.13,f=-1) USER MOD Single : A 33 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0251) USER MOD Single : A 40 GLN : amide:sc= -0.622 K(o=-0.62,f=-5.5!) USER MOD Single : A 41 GLN : amide:sc= -0.0998 K(o=-0.1,f=-0.69) USER MOD Single : A 48 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0343) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 THR OG1 : rot 180:sc= 0.261 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 110:sc= 0.641 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot -150:sc= 0.279 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 12.046 -7.316 -4.895 1.00 9.67 N ATOM 2 CA MET A 1 11.658 -7.867 -3.550 1.00 10.38 C ATOM 3 C MET A 1 10.236 -8.022 -3.255 1.00 9.62 C ATOM 4 O MET A 1 9.314 -7.707 -3.995 1.00 9.62 O ATOM 5 CB MET A 1 12.379 -6.973 -2.423 1.00 13.77 C ATOM 6 CG MET A 1 11.898 -5.567 -2.354 1.00 16.29 C ATOM 7 SD MET A 1 13.007 -4.547 -1.287 1.00 17.17 S ATOM 8 CE MET A 1 11.946 -3.089 -1.376 1.00 16.11 C ATOM 0 H1 MET A 1 12.713 -6.529 -4.768 1.00 9.67 H new ATOM 0 H2 MET A 1 12.496 -8.064 -5.460 1.00 9.67 H new ATOM 0 H3 MET A 1 11.197 -6.974 -5.388 1.00 9.67 H new ATOM 0 HA MET A 1 11.998 -8.903 -3.561 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.228 -7.444 -1.452 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.452 -6.968 -2.612 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.859 -5.142 -3.357 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.883 -5.544 -1.958 1.00 16.29 H new ATOM 0 HE1 MET A 1 12.390 -2.280 -0.796 1.00 16.11 H new ATOM 0 HE2 MET A 1 11.844 -2.776 -2.415 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.963 -3.329 -0.971 1.00 16.11 H new ATOM 20 N GLN A 2 9.879 -8.623 -2.047 1.00 9.27 N ATOM 21 CA GLN A 2 8.545 -8.869 -1.533 1.00 9.07 C ATOM 22 C GLN A 2 8.347 -7.816 -0.448 1.00 8.72 C ATOM 23 O GLN A 2 9.291 -7.487 0.236 1.00 8.22 O ATOM 24 CB GLN A 2 8.380 -10.298 -0.935 1.00 14.46 C ATOM 25 CG GLN A 2 8.834 -11.403 -1.963 1.00 17.01 C ATOM 26 CD GLN A 2 8.066 -11.210 -3.307 1.00 20.10 C ATOM 27 OE1 GLN A 2 6.827 -11.129 -3.349 1.00 21.89 O ATOM 28 NE2 GLN A 2 8.844 -11.158 -4.407 1.00 19.49 N ATOM 0 H GLN A 2 10.594 -8.953 -1.399 1.00 9.27 H new ATOM 0 HA GLN A 2 7.807 -8.807 -2.333 1.00 9.07 H new ATOM 0 HB2 GLN A 2 8.969 -10.383 -0.022 1.00 14.46 H new ATOM 0 HB3 GLN A 2 7.338 -10.461 -0.658 1.00 14.46 H new ATOM 0 HG2 GLN A 2 9.909 -11.337 -2.133 1.00 17.01 H new ATOM 0 HG3 GLN A 2 8.636 -12.395 -1.558 1.00 17.01 H new ATOM 0 HE21 GLN A 2 9.858 -11.229 -4.319 1.00 19.49 H new ATOM 0 HE22 GLN A 2 8.419 -11.047 -5.328 1.00 19.49 H new ATOM 37 N ILE A 3 7.041 -7.301 -0.245 1.00 5.87 N ATOM 38 CA ILE A 3 6.602 -6.507 0.928 1.00 5.07 C ATOM 39 C ILE A 3 5.317 -7.094 1.394 1.00 4.01 C ATOM 40 O ILE A 3 4.719 -7.947 0.702 1.00 4.61 O ATOM 41 CB ILE A 3 6.515 -4.996 0.842 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.761 -4.544 -0.392 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.981 -4.475 0.742 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.244 -3.149 -0.250 1.00 10.83 C ATOM 0 H ILE A 3 6.291 -7.450 -0.920 1.00 5.87 H new ATOM 0 HA ILE A 3 7.428 -6.595 1.634 1.00 5.07 H new ATOM 0 HB ILE A 3 5.985 -4.610 1.713 1.00 6.55 H new ATOM 0 HG12 ILE A 3 6.418 -4.601 -1.260 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.928 -5.223 -0.577 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.977 -3.387 0.677 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.538 -4.784 1.627 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.455 -4.890 -0.148 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.710 -2.865 -1.157 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.566 -3.097 0.602 1.00 10.83 H new ATOM 0 HD13 ILE A 3 6.079 -2.466 -0.091 1.00 10.83 H new ATOM 56 N PHE A 4 4.788 -6.711 2.566 1.00 4.55 N ATOM 57 CA PHE A 4 3.504 -7.255 3.090 1.00 4.68 C ATOM 58 C PHE A 4 2.412 -6.181 3.231 1.00 5.30 C ATOM 59 O PHE A 4 2.723 -5.184 3.804 1.00 5.58 O ATOM 60 CB PHE A 4 3.626 -8.156 4.401 1.00 4.83 C ATOM 61 CG PHE A 4 4.794 -9.104 4.329 1.00 7.97 C ATOM 62 CD1 PHE A 4 5.023 -9.990 3.291 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.603 -9.234 5.476 1.00 8.34 C ATOM 64 CE1 PHE A 4 6.087 -10.939 3.333 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.571 -10.265 5.569 1.00 10.61 C ATOM 66 CZ PHE A 4 6.785 -11.102 4.510 1.00 8.90 C ATOM 0 H PHE A 4 5.225 -6.023 3.180 1.00 4.55 H new ATOM 0 HA PHE A 4 3.187 -7.947 2.310 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.735 -7.512 5.274 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.706 -8.724 4.537 1.00 4.83 H new ATOM 0 HD1 PHE A 4 4.378 -9.962 2.425 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.484 -8.539 6.294 1.00 8.34 H new ATOM 0 HE1 PHE A 4 6.341 -11.519 2.458 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.140 -10.389 6.478 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.508 -11.899 4.596 1.00 8.90 H new ATOM 76 N VAL A 5 1.230 -6.418 2.614 1.00 4.44 N ATOM 77 CA VAL A 5 0.008 -5.633 2.836 1.00 3.87 C ATOM 78 C VAL A 5 -0.957 -6.433 3.677 1.00 4.93 C ATOM 79 O VAL A 5 -1.452 -7.484 3.309 1.00 6.84 O ATOM 80 CB VAL A 5 -0.604 -5.292 1.529 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.857 -4.387 1.642 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.451 -4.492 0.714 1.00 9.13 C ATOM 0 H VAL A 5 1.104 -7.173 1.939 1.00 4.44 H new ATOM 0 HA VAL A 5 0.252 -4.710 3.362 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.909 -6.230 1.065 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.248 -4.181 0.646 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.620 -4.894 2.234 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.586 -3.449 2.126 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.034 -4.224 -0.257 1.00 9.13 H new ATOM 0 HG22 VAL A 5 0.719 -3.586 1.257 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.341 -5.105 0.570 1.00 9.13 H new ATOM 92 N LYS A 6 -1.231 -5.937 4.903 1.00 6.04 N ATOM 93 CA LYS A 6 -2.160 -6.512 5.853 1.00 6.12 C ATOM 94 C LYS A 6 -3.509 -5.732 5.971 1.00 6.57 C ATOM 95 O LYS A 6 -3.559 -4.520 6.005 1.00 5.76 O ATOM 96 CB LYS A 6 -1.553 -6.710 7.270 1.00 7.45 C ATOM 97 CG LYS A 6 -0.378 -7.711 7.404 1.00 11.12 C ATOM 98 CD LYS A 6 0.067 -7.831 8.923 1.00 14.54 C ATOM 99 CE LYS A 6 1.133 -8.872 9.213 1.00 18.84 C ATOM 100 NZ LYS A 6 0.402 -10.212 9.391 1.00 20.55 N ATOM 0 H LYS A 6 -0.784 -5.091 5.255 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.376 -7.493 5.430 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.212 -5.739 7.630 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.351 -7.035 7.937 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -0.678 -8.689 7.027 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.463 -7.379 6.796 1.00 11.12 H new ATOM 0 HD2 LYS A 6 0.434 -6.859 9.253 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.813 -8.061 9.524 1.00 14.54 H new ATOM 0 HE2 LYS A 6 1.852 -8.928 8.396 1.00 18.84 H new ATOM 0 HE3 LYS A 6 1.692 -8.614 10.112 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 1.074 -10.932 9.725 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.362 -10.101 10.088 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.002 -10.511 8.480 1.00 20.55 H new ATOM 114 N THR A 7 -4.695 -6.483 6.012 1.00 7.41 N ATOM 115 CA THR A 7 -5.989 -5.814 6.131 1.00 7.48 C ATOM 116 C THR A 7 -6.455 -5.888 7.549 1.00 8.75 C ATOM 117 O THR A 7 -5.934 -6.661 8.321 1.00 8.58 O ATOM 118 CB THR A 7 -7.038 -6.386 5.089 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.493 -7.667 5.497 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.451 -6.379 3.690 1.00 9.17 C ATOM 0 H THR A 7 -4.738 -7.501 5.964 1.00 7.41 H new ATOM 0 HA THR A 7 -5.882 -4.760 5.876 1.00 7.48 H new ATOM 0 HB THR A 7 -7.915 -5.739 5.062 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.141 -8.007 4.845 1.00 11.78 H new ATOM 0 HG21 THR A 7 -7.183 -6.775 2.986 1.00 9.17 H new ATOM 0 HG22 THR A 7 -6.192 -5.358 3.409 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.555 -6.999 3.668 1.00 9.17 H new ATOM 128 N LEU A 8 -7.544 -5.101 7.879 1.00 9.84 N ATOM 129 CA LEU A 8 -8.129 -5.103 9.180 1.00 14.15 C ATOM 130 C LEU A 8 -8.780 -6.467 9.459 1.00 17.37 C ATOM 131 O LEU A 8 -8.898 -6.960 10.540 1.00 17.01 O ATOM 132 CB LEU A 8 -9.235 -4.017 9.168 1.00 16.63 C ATOM 133 CG LEU A 8 -8.705 -2.559 9.290 1.00 18.88 C ATOM 134 CD1 LEU A 8 -9.975 -1.700 9.155 1.00 19.31 C ATOM 135 CD2 LEU A 8 -8.063 -2.218 10.636 1.00 18.59 C ATOM 0 H LEU A 8 -8.001 -4.470 7.221 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.376 -4.911 9.944 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -9.806 -4.107 8.244 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -9.925 -4.210 9.989 1.00 16.63 H new ATOM 0 HG LEU A 8 -7.926 -2.396 8.545 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -9.710 -0.645 9.228 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -10.442 -1.891 8.189 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -10.673 -1.955 9.953 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -7.725 -1.182 10.626 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -8.795 -2.353 11.433 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -7.212 -2.876 10.810 1.00 18.59 H new ATOM 147 N THR A 9 -9.277 -7.161 8.368 1.00 18.33 N ATOM 148 CA THR A 9 -10.312 -8.201 8.560 1.00 19.24 C ATOM 149 C THR A 9 -9.787 -9.561 8.503 1.00 19.48 C ATOM 150 O THR A 9 -10.570 -10.486 8.557 1.00 23.14 O ATOM 151 CB THR A 9 -11.531 -8.069 7.648 1.00 18.97 C ATOM 152 OG1 THR A 9 -11.195 -8.004 6.269 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.149 -6.711 8.036 1.00 19.70 C ATOM 0 H THR A 9 -8.983 -7.015 7.402 1.00 18.33 H new ATOM 0 HA THR A 9 -10.659 -8.011 9.576 1.00 19.24 H new ATOM 0 HB THR A 9 -12.183 -8.934 7.774 1.00 18.97 H new ATOM 0 HG1 THR A 9 -12.014 -7.922 5.736 1.00 20.24 H new ATOM 0 HG21 THR A 9 -13.036 -6.528 7.429 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.427 -6.725 9.090 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.422 -5.918 7.863 1.00 19.70 H new ATOM 161 N GLY A 10 -8.482 -9.691 8.531 1.00 19.43 N ATOM 162 CA GLY A 10 -7.744 -10.924 8.568 1.00 18.74 C ATOM 163 C GLY A 10 -7.316 -11.331 7.221 1.00 17.62 C ATOM 164 O GLY A 10 -8.045 -12.060 6.566 1.00 19.74 O ATOM 0 H GLY A 10 -7.867 -8.877 8.528 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -6.871 -10.809 9.210 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -8.362 -11.707 9.008 1.00 18.74 H new ATOM 168 N LYS A 11 -6.059 -10.957 6.827 1.00 13.56 N ATOM 169 CA LYS A 11 -5.407 -11.304 5.600 1.00 11.91 C ATOM 170 C LYS A 11 -3.966 -10.619 5.476 1.00 10.18 C ATOM 171 O LYS A 11 -3.756 -9.410 5.730 1.00 9.10 O ATOM 172 CB LYS A 11 -6.278 -10.994 4.303 1.00 13.43 C ATOM 173 CG LYS A 11 -5.564 -11.679 3.047 1.00 16.69 C ATOM 174 CD LYS A 11 -6.493 -11.410 1.816 1.00 17.92 C ATOM 175 CE LYS A 11 -6.196 -12.418 0.740 1.00 20.81 C ATOM 176 NZ LYS A 11 -7.201 -12.271 -0.335 1.00 21.93 N ATOM 0 H LYS A 11 -5.471 -10.371 7.419 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.280 -12.386 5.644 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.290 -11.381 4.423 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.364 -9.918 4.151 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -4.572 -11.257 2.885 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -5.433 -12.749 3.209 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -7.539 -11.477 2.114 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -6.333 -10.400 1.439 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -5.193 -12.263 0.343 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -6.225 -13.428 1.149 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -7.579 -13.206 -0.587 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -7.976 -11.662 -0.005 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -6.755 -11.841 -1.171 1.00 21.93 H new ATOM 190 N THR A 12 -2.955 -11.431 5.048 1.00 9.63 N ATOM 191 CA THR A 12 -1.600 -10.913 4.747 1.00 9.85 C ATOM 192 C THR A 12 -1.373 -11.207 3.302 1.00 11.66 C ATOM 193 O THR A 12 -1.355 -12.360 2.837 1.00 12.33 O ATOM 194 CB THR A 12 -0.388 -11.567 5.497 1.00 10.85 C ATOM 195 OG1 THR A 12 -0.612 -11.465 6.885 1.00 10.91 O ATOM 196 CG2 THR A 12 0.955 -10.870 5.284 1.00 9.63 C ATOM 0 H THR A 12 -3.058 -12.436 4.907 1.00 9.63 H new ATOM 0 HA THR A 12 -1.611 -9.868 5.058 1.00 9.85 H new ATOM 0 HB THR A 12 -0.331 -12.582 5.103 1.00 10.85 H new ATOM 0 HG1 THR A 12 0.008 -12.056 7.361 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.730 -11.395 5.842 1.00 9.63 H new ATOM 0 HG22 THR A 12 1.204 -10.877 4.223 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.890 -9.840 5.635 1.00 9.63 H new ATOM 204 N ILE A 13 -1.279 -10.098 2.541 1.00 10.42 N ATOM 205 CA ILE A 13 -1.173 -10.158 1.097 1.00 11.84 C ATOM 206 C ILE A 13 0.280 -9.797 0.754 1.00 10.55 C ATOM 207 O ILE A 13 0.743 -8.654 0.986 1.00 11.92 O ATOM 208 CB ILE A 13 -2.006 -9.142 0.379 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.465 -9.022 0.979 1.00 14.87 C ATOM 210 CG2 ILE A 13 -2.061 -9.489 -1.107 1.00 17.08 C ATOM 211 CD1 ILE A 13 -4.440 -7.985 0.325 1.00 16.46 C ATOM 0 H ILE A 13 -1.276 -9.151 2.920 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.502 -11.151 0.792 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.535 -8.168 0.513 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -3.933 -10.005 0.921 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.373 -8.775 2.037 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.667 -8.750 -1.631 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -1.052 -9.488 -1.518 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -2.503 -10.477 -1.234 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -5.401 -8.014 0.839 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -4.015 -6.985 0.406 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.584 -8.234 -0.726 1.00 16.46 H new ATOM 223 N THR A 14 1.050 -10.725 0.175 1.00 9.39 N ATOM 224 CA THR A 14 2.428 -10.511 -0.287 1.00 9.63 C ATOM 225 C THR A 14 2.484 -9.946 -1.671 1.00 11.20 C ATOM 226 O THR A 14 1.821 -10.500 -2.606 1.00 11.63 O ATOM 227 CB THR A 14 3.240 -11.829 -0.245 1.00 10.38 C ATOM 228 OG1 THR A 14 3.294 -12.339 1.113 1.00 16.30 O ATOM 229 CG2 THR A 14 4.684 -11.586 -0.718 1.00 11.66 C ATOM 0 H THR A 14 0.722 -11.676 0.009 1.00 9.39 H new ATOM 0 HA THR A 14 2.869 -9.786 0.397 1.00 9.63 H new ATOM 0 HB THR A 14 2.747 -12.547 -0.901 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.791 -11.712 1.679 1.00 16.30 H new ATOM 0 HG21 THR A 14 5.241 -12.522 -0.682 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.673 -11.209 -1.741 1.00 11.66 H new ATOM 0 HG23 THR A 14 5.162 -10.854 -0.067 1.00 11.66 H new ATOM 237 N LEU A 15 3.119 -8.787 -1.859 1.00 8.29 N ATOM 238 CA LEU A 15 3.299 -8.208 -3.135 1.00 9.03 C ATOM 239 C LEU A 15 4.757 -8.225 -3.605 1.00 8.59 C ATOM 240 O LEU A 15 5.669 -8.078 -2.851 1.00 7.79 O ATOM 241 CB LEU A 15 2.893 -6.700 -3.077 1.00 11.08 C ATOM 242 CG LEU A 15 1.488 -6.340 -2.595 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.282 -4.863 -2.862 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.400 -7.199 -3.308 1.00 15.27 C ATOM 0 H LEU A 15 3.519 -8.238 -1.098 1.00 8.29 H new ATOM 0 HA LEU A 15 2.689 -8.796 -3.820 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.606 -6.190 -2.430 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.017 -6.285 -4.077 1.00 11.08 H new ATOM 0 HG LEU A 15 1.392 -6.551 -1.530 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.286 -4.569 -2.530 1.00 15.88 H new ATOM 0 HD12 LEU A 15 2.031 -4.287 -2.318 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.380 -4.669 -3.930 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.586 -6.916 -2.940 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.449 -7.029 -4.383 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.575 -8.254 -3.100 1.00 15.27 H new ATOM 256 N GLU A 16 4.956 -8.404 -4.958 1.00 11.04 N ATOM 257 CA GLU A 16 6.223 -8.147 -5.614 1.00 11.50 C ATOM 258 C GLU A 16 6.403 -6.732 -6.006 1.00 10.13 C ATOM 259 O GLU A 16 5.532 -6.064 -6.594 1.00 9.83 O ATOM 260 CB GLU A 16 6.314 -9.090 -6.842 1.00 17.22 C ATOM 261 CG GLU A 16 7.763 -9.243 -7.397 1.00 23.33 C ATOM 262 CD GLU A 16 7.665 -9.963 -8.705 1.00 26.99 C ATOM 263 OE1 GLU A 16 7.155 -11.111 -8.739 1.00 28.90 O ATOM 264 OE2 GLU A 16 8.015 -9.422 -9.804 1.00 28.86 O ATOM 0 H GLU A 16 4.226 -8.730 -5.591 1.00 11.04 H new ATOM 0 HA GLU A 16 7.031 -8.347 -4.910 1.00 11.50 H new ATOM 0 HB2 GLU A 16 5.933 -10.073 -6.565 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.668 -8.709 -7.633 1.00 17.22 H new ATOM 0 HG2 GLU A 16 8.229 -8.266 -7.530 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.386 -9.800 -6.697 1.00 23.33 H new ATOM 271 N VAL A 17 7.608 -6.161 -5.577 1.00 8.99 N ATOM 272 CA VAL A 17 8.001 -4.801 -5.731 1.00 8.85 C ATOM 273 C VAL A 17 9.478 -4.618 -5.891 1.00 8.04 C ATOM 274 O VAL A 17 10.322 -5.526 -5.820 1.00 8.99 O ATOM 275 CB VAL A 17 7.736 -3.855 -4.559 1.00 9.78 C ATOM 276 CG1 VAL A 17 6.232 -3.699 -4.393 1.00 12.05 C ATOM 277 CG2 VAL A 17 8.313 -4.479 -3.254 1.00 10.54 C ATOM 0 H VAL A 17 8.320 -6.715 -5.100 1.00 8.99 H new ATOM 0 HA VAL A 17 7.392 -4.558 -6.601 1.00 8.85 H new ATOM 0 HB VAL A 17 8.205 -2.889 -4.749 1.00 9.78 H new ATOM 0 HG11 VAL A 17 6.026 -3.027 -3.560 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.806 -3.286 -5.307 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.785 -4.673 -4.192 1.00 12.05 H new ATOM 0 HG21 VAL A 17 8.126 -3.807 -2.416 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.831 -5.438 -3.065 1.00 10.54 H new ATOM 0 HG23 VAL A 17 9.387 -4.629 -3.366 1.00 10.54 H new ATOM 287 N GLU A 18 9.934 -3.393 -6.283 1.00 7.29 N ATOM 288 CA GLU A 18 11.292 -3.023 -6.286 1.00 7.08 C ATOM 289 C GLU A 18 11.334 -1.536 -5.835 1.00 6.45 C ATOM 290 O GLU A 18 10.305 -0.859 -5.898 1.00 5.28 O ATOM 291 CB GLU A 18 11.958 -3.129 -7.722 1.00 10.28 C ATOM 292 CG GLU A 18 11.272 -2.205 -8.770 1.00 12.65 C ATOM 293 CD GLU A 18 11.505 -2.532 -10.210 1.00 14.15 C ATOM 294 OE1 GLU A 18 12.184 -3.562 -10.504 1.00 18.17 O ATOM 295 OE2 GLU A 18 11.109 -1.704 -11.104 1.00 14.33 O ATOM 0 H GLU A 18 9.313 -2.651 -6.605 1.00 7.29 H new ATOM 0 HA GLU A 18 11.846 -3.694 -5.630 1.00 7.08 H new ATOM 0 HB2 GLU A 18 13.014 -2.868 -7.649 1.00 10.28 H new ATOM 0 HB3 GLU A 18 11.908 -4.162 -8.066 1.00 10.28 H new ATOM 0 HG2 GLU A 18 10.198 -2.222 -8.587 1.00 12.65 H new ATOM 0 HG3 GLU A 18 11.609 -1.183 -8.595 1.00 12.65 H new ATOM 302 N PRO A 19 12.430 -0.910 -5.321 1.00 7.24 N ATOM 303 CA PRO A 19 12.366 0.319 -4.495 1.00 7.07 C ATOM 304 C PRO A 19 11.963 1.534 -5.339 1.00 6.65 C ATOM 305 O PRO A 19 11.390 2.527 -4.805 1.00 6.37 O ATOM 306 CB PRO A 19 13.786 0.548 -4.013 1.00 7.61 C ATOM 307 CG PRO A 19 14.291 -0.888 -3.845 1.00 8.16 C ATOM 308 CD PRO A 19 13.620 -1.700 -4.982 1.00 7.49 C ATOM 0 HA PRO A 19 11.638 0.203 -3.692 1.00 7.07 H new ATOM 0 HB2 PRO A 19 14.379 1.109 -4.736 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.816 1.105 -3.076 1.00 7.61 H new ATOM 0 HG2 PRO A 19 15.378 -0.933 -3.919 1.00 8.16 H new ATOM 0 HG3 PRO A 19 14.022 -1.287 -2.867 1.00 8.16 H new ATOM 0 HD2 PRO A 19 14.284 -1.812 -5.839 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.353 -2.704 -4.653 1.00 7.49 H new ATOM 316 N SER A 20 12.090 1.508 -6.642 1.00 6.80 N ATOM 317 CA SER A 20 11.637 2.576 -7.586 1.00 6.28 C ATOM 318 C SER A 20 10.133 2.636 -7.799 1.00 8.45 C ATOM 319 O SER A 20 9.629 3.626 -8.324 1.00 7.26 O ATOM 320 CB SER A 20 12.422 2.586 -8.862 1.00 8.57 C ATOM 321 OG SER A 20 12.401 1.388 -9.553 1.00 11.13 O ATOM 0 H SER A 20 12.526 0.722 -7.124 1.00 6.80 H new ATOM 0 HA SER A 20 11.865 3.514 -7.080 1.00 6.28 H new ATOM 0 HB2 SER A 20 12.032 3.372 -9.509 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.457 2.844 -8.636 1.00 8.57 H new ATOM 0 HG SER A 20 12.932 1.473 -10.372 1.00 11.13 H new ATOM 327 N ASP A 21 9.411 1.557 -7.416 1.00 7.50 N ATOM 328 CA ASP A 21 7.934 1.583 -7.508 1.00 7.70 C ATOM 329 C ASP A 21 7.344 2.612 -6.586 1.00 7.08 C ATOM 330 O ASP A 21 7.842 2.848 -5.472 1.00 8.11 O ATOM 331 CB ASP A 21 7.335 0.195 -7.144 1.00 11.00 C ATOM 332 CG ASP A 21 7.693 -0.826 -8.193 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.957 -0.428 -9.377 1.00 14.36 O ATOM 334 OD2 ASP A 21 7.550 -2.070 -7.957 1.00 18.03 O ATOM 0 H ASP A 21 9.808 0.690 -7.054 1.00 7.50 H new ATOM 0 HA ASP A 21 7.685 1.838 -8.538 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.710 -0.126 -6.172 1.00 11.00 H new ATOM 0 HB3 ASP A 21 6.251 0.271 -7.057 1.00 11.00 H new ATOM 339 N THR A 22 6.217 3.198 -7.077 1.00 5.37 N ATOM 340 CA THR A 22 5.398 4.180 -6.328 1.00 6.01 C ATOM 341 C THR A 22 4.362 3.470 -5.468 1.00 8.01 C ATOM 342 O THR A 22 3.971 2.302 -5.629 1.00 8.11 O ATOM 343 CB THR A 22 4.758 5.289 -7.155 1.00 8.92 C ATOM 344 OG1 THR A 22 3.782 4.743 -8.098 1.00 10.22 O ATOM 345 CG2 THR A 22 5.780 6.138 -7.896 1.00 9.65 C ATOM 0 H THR A 22 5.853 2.998 -8.009 1.00 5.37 H new ATOM 0 HA THR A 22 6.114 4.705 -5.696 1.00 6.01 H new ATOM 0 HB THR A 22 4.248 5.942 -6.447 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.985 3.800 -8.270 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.266 6.911 -8.467 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.454 6.606 -7.178 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.354 5.507 -8.574 1.00 9.65 H new ATOM 353 N ILE A 23 3.752 4.147 -4.497 1.00 8.32 N ATOM 354 CA ILE A 23 2.689 3.631 -3.693 1.00 9.92 C ATOM 355 C ILE A 23 1.392 3.400 -4.483 1.00 10.01 C ATOM 356 O ILE A 23 0.616 2.498 -4.186 1.00 8.71 O ATOM 357 CB ILE A 23 2.575 4.534 -2.435 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.819 4.560 -1.583 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.249 4.342 -1.623 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.349 3.234 -1.109 1.00 12.30 C ATOM 0 H ILE A 23 4.007 5.104 -4.254 1.00 8.32 H new ATOM 0 HA ILE A 23 2.911 2.620 -3.353 1.00 9.92 H new ATOM 0 HB ILE A 23 2.499 5.544 -2.837 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.607 5.057 -2.149 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.617 5.177 -0.707 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.250 5.010 -0.761 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.395 4.573 -2.260 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.178 3.309 -1.282 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.244 3.394 -0.508 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.591 2.734 -0.506 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.596 2.612 -1.970 1.00 12.30 H new ATOM 372 N GLU A 24 1.155 4.148 -5.617 1.00 9.54 N ATOM 373 CA GLU A 24 0.130 3.730 -6.593 1.00 11.81 C ATOM 374 C GLU A 24 0.348 2.374 -7.244 1.00 11.14 C ATOM 375 O GLU A 24 -0.559 1.560 -7.334 1.00 10.62 O ATOM 376 CB GLU A 24 -0.068 4.858 -7.638 1.00 19.24 C ATOM 377 CG GLU A 24 -1.278 4.626 -8.559 1.00 27.76 C ATOM 378 CD GLU A 24 -1.460 5.856 -9.390 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.536 6.146 -10.199 1.00 34.80 O ATOM 380 OE2 GLU A 24 -2.491 6.629 -9.284 1.00 36.51 O ATOM 0 H GLU A 24 1.649 5.008 -5.855 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.787 3.577 -6.024 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.192 5.808 -7.118 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.832 4.943 -8.246 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.113 3.756 -9.195 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.174 4.426 -7.971 1.00 27.76 H new ATOM 387 N ASN A 25 1.589 2.026 -7.634 1.00 9.43 N ATOM 388 CA ASN A 25 2.034 0.657 -8.098 1.00 10.96 C ATOM 389 C ASN A 25 1.713 -0.439 -7.007 1.00 9.68 C ATOM 390 O ASN A 25 1.299 -1.528 -7.374 1.00 9.33 O ATOM 391 CB ASN A 25 3.525 0.485 -8.512 1.00 16.78 C ATOM 392 CG ASN A 25 3.706 1.633 -9.572 1.00 22.31 C ATOM 393 OD1 ASN A 25 4.430 2.584 -9.269 1.00 25.66 O ATOM 394 ND2 ASN A 25 3.111 1.501 -10.755 1.00 24.70 N ATOM 0 H ASN A 25 2.353 2.701 -7.642 1.00 9.43 H new ATOM 0 HA ASN A 25 1.458 0.531 -9.014 1.00 10.96 H new ATOM 0 HB2 ASN A 25 4.200 0.603 -7.664 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.719 -0.499 -8.939 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.243 2.212 -11.474 1.00 24.70 H new ATOM 0 HD22 ASN A 25 2.523 0.689 -10.943 1.00 24.70 H new ATOM 401 N VAL A 26 1.889 -0.151 -5.691 1.00 6.52 N ATOM 402 CA VAL A 26 1.357 -0.973 -4.597 1.00 5.53 C ATOM 403 C VAL A 26 -0.188 -1.081 -4.631 1.00 4.42 C ATOM 404 O VAL A 26 -0.739 -2.192 -4.567 1.00 3.40 O ATOM 405 CB VAL A 26 1.857 -0.470 -3.216 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.241 -1.240 -2.035 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.376 -0.624 -3.209 1.00 8.12 C ATOM 0 H VAL A 26 2.409 0.665 -5.368 1.00 6.52 H new ATOM 0 HA VAL A 26 1.744 -1.981 -4.749 1.00 5.53 H new ATOM 0 HB VAL A 26 1.551 0.568 -3.084 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.630 -0.841 -1.098 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.157 -1.129 -2.054 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.499 -2.296 -2.115 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.772 -0.281 -2.253 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.636 -1.672 -3.354 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.806 -0.029 -4.015 1.00 8.12 H new ATOM 417 N LYS A 27 -0.923 0.032 -4.713 1.00 2.64 N ATOM 418 CA LYS A 27 -2.368 0.059 -4.652 1.00 4.14 C ATOM 419 C LYS A 27 -3.036 -0.617 -5.826 1.00 5.58 C ATOM 420 O LYS A 27 -3.954 -1.392 -5.711 1.00 4.11 O ATOM 421 CB LYS A 27 -3.022 1.473 -4.321 1.00 3.97 C ATOM 422 CG LYS A 27 -2.613 2.060 -2.954 1.00 7.45 C ATOM 423 CD LYS A 27 -3.231 3.473 -2.809 1.00 9.02 C ATOM 424 CE LYS A 27 -2.823 4.185 -1.484 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.392 5.495 -1.450 1.00 15.47 N ATOM 0 H LYS A 27 -0.509 0.957 -4.826 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.578 -0.548 -3.771 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.746 2.180 -5.104 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.107 1.374 -4.350 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -2.958 1.413 -2.148 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.527 2.114 -2.877 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -2.922 4.087 -3.655 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.317 3.394 -2.853 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.167 3.606 -0.627 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -1.737 4.247 -1.412 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -2.881 6.077 -0.756 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.316 5.931 -2.391 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.394 5.431 -1.178 1.00 15.47 H new ATOM 439 N ALA A 28 -2.481 -0.436 -7.014 1.00 6.61 N ATOM 440 CA ALA A 28 -2.858 -1.020 -8.326 1.00 7.74 C ATOM 441 C ALA A 28 -2.794 -2.495 -8.365 1.00 9.17 C ATOM 442 O ALA A 28 -3.698 -3.189 -8.793 1.00 11.45 O ATOM 443 CB ALA A 28 -1.894 -0.509 -9.382 1.00 7.68 C ATOM 0 H ALA A 28 -1.675 0.181 -7.111 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.891 -0.722 -8.505 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.160 -0.930 -10.352 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -1.951 0.578 -9.431 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.878 -0.808 -9.122 1.00 7.68 H new ATOM 449 N LYS A 29 -1.722 -3.005 -7.680 1.00 8.96 N ATOM 450 CA LYS A 29 -1.538 -4.443 -7.484 1.00 7.90 C ATOM 451 C LYS A 29 -2.633 -5.020 -6.640 1.00 6.92 C ATOM 452 O LYS A 29 -3.157 -6.013 -6.952 1.00 6.87 O ATOM 453 CB LYS A 29 -0.163 -4.795 -6.913 1.00 10.28 C ATOM 454 CG LYS A 29 0.217 -6.183 -7.391 1.00 14.94 C ATOM 455 CD LYS A 29 1.743 -6.438 -7.444 1.00 19.69 C ATOM 456 CE LYS A 29 2.438 -5.756 -8.675 1.00 22.63 C ATOM 457 NZ LYS A 29 3.723 -6.357 -8.693 1.00 24.98 N ATOM 0 H LYS A 29 -0.989 -2.429 -7.265 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.590 -4.896 -8.474 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.580 -4.066 -7.238 1.00 10.28 H new ATOM 0 HB3 LYS A 29 -0.186 -4.763 -5.824 1.00 10.28 H new ATOM 0 HG2 LYS A 29 -0.241 -6.921 -6.732 1.00 14.94 H new ATOM 0 HG3 LYS A 29 -0.201 -6.340 -8.385 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.199 -6.068 -6.526 1.00 19.69 H new ATOM 0 HD3 LYS A 29 1.925 -7.512 -7.480 1.00 19.69 H new ATOM 0 HE2 LYS A 29 1.893 -5.943 -9.600 1.00 22.63 H new ATOM 0 HE3 LYS A 29 2.500 -4.674 -8.554 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.282 -5.958 -9.474 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.206 -6.171 -7.791 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.624 -7.383 -8.828 1.00 24.98 H new ATOM 471 N ILE A 30 -3.024 -4.395 -5.535 1.00 4.57 N ATOM 472 CA ILE A 30 -4.175 -4.749 -4.766 1.00 5.58 C ATOM 473 C ILE A 30 -5.525 -4.779 -5.445 1.00 7.26 C ATOM 474 O ILE A 30 -6.352 -5.630 -5.218 1.00 9.46 O ATOM 475 CB ILE A 30 -4.242 -3.915 -3.461 1.00 5.36 C ATOM 476 CG1 ILE A 30 -3.079 -4.126 -2.455 1.00 2.94 C ATOM 477 CG2 ILE A 30 -5.552 -4.130 -2.662 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.849 -5.552 -1.958 1.00 2.00 C ATOM 0 H ILE A 30 -2.517 -3.599 -5.149 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.995 -5.805 -4.565 1.00 5.58 H new ATOM 0 HB ILE A 30 -4.176 -2.903 -3.862 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.158 -3.776 -2.922 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -3.259 -3.489 -1.589 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -5.533 -3.517 -1.761 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -6.405 -3.844 -3.278 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -5.641 -5.180 -2.385 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -2.010 -5.564 -1.262 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -3.745 -5.910 -1.451 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.627 -6.201 -2.805 1.00 2.00 H new ATOM 490 N GLN A 31 -5.701 -3.868 -6.413 1.00 7.06 N ATOM 491 CA GLN A 31 -6.873 -3.867 -7.255 1.00 8.67 C ATOM 492 C GLN A 31 -6.974 -5.172 -8.067 1.00 10.90 C ATOM 493 O GLN A 31 -8.090 -5.735 -8.197 1.00 9.63 O ATOM 494 CB GLN A 31 -6.825 -2.677 -8.219 1.00 9.12 C ATOM 495 CG GLN A 31 -8.123 -2.444 -9.009 1.00 10.76 C ATOM 496 CD GLN A 31 -7.930 -1.307 -9.919 1.00 13.78 C ATOM 497 OE1 GLN A 31 -6.804 -0.957 -10.384 1.00 14.48 O ATOM 498 NE2 GLN A 31 -9.051 -0.657 -10.376 1.00 14.76 N ATOM 0 H GLN A 31 -5.034 -3.125 -6.621 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.748 -3.787 -6.610 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.593 -1.775 -7.652 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -6.008 -2.829 -8.924 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.386 -3.338 -9.574 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.949 -2.244 -8.326 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -9.971 -0.916 -10.021 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -8.963 0.085 -11.071 1.00 14.76 H new ATOM 507 N ASP A 32 -5.842 -5.555 -8.638 1.00 10.93 N ATOM 508 CA ASP A 32 -5.771 -6.757 -9.464 1.00 14.01 C ATOM 509 C ASP A 32 -5.895 -8.081 -8.688 1.00 14.04 C ATOM 510 O ASP A 32 -6.492 -9.001 -9.217 1.00 13.39 O ATOM 511 CB ASP A 32 -4.325 -6.738 -10.079 1.00 18.01 C ATOM 512 CG ASP A 32 -4.314 -7.560 -11.366 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.995 -7.113 -12.326 1.00 25.17 O ATOM 514 OD2 ASP A 32 -3.727 -8.692 -11.434 1.00 26.29 O ATOM 0 H ASP A 32 -4.959 -5.053 -8.546 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.598 -6.731 -10.173 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -4.019 -5.713 -10.286 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.609 -7.147 -9.366 1.00 18.01 H new ATOM 519 N LYS A 33 -5.442 -8.187 -7.433 1.00 14.22 N ATOM 520 CA LYS A 33 -5.630 -9.352 -6.542 1.00 14.00 C ATOM 521 C LYS A 33 -7.006 -9.368 -5.927 1.00 12.37 C ATOM 522 O LYS A 33 -7.662 -10.414 -5.908 1.00 12.17 O ATOM 523 CB LYS A 33 -4.566 -9.359 -5.396 1.00 18.62 C ATOM 524 CG LYS A 33 -3.037 -9.225 -5.748 1.00 24.00 C ATOM 525 CD LYS A 33 -2.109 -9.575 -4.542 1.00 27.61 C ATOM 526 CE LYS A 33 -0.676 -9.964 -4.985 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.600 -11.289 -5.721 1.00 30.06 N ATOM 0 H LYS A 33 -4.913 -7.437 -6.987 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.509 -10.241 -7.161 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.816 -8.545 -4.715 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.692 -10.289 -4.841 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.802 -9.882 -6.585 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.832 -8.206 -6.076 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.057 -8.720 -3.868 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.547 -10.399 -3.978 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.279 -9.179 -5.628 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.034 -10.010 -4.105 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.397 -11.549 -5.866 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.072 -12.026 -5.159 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.073 -11.201 -6.643 1.00 30.06 H new ATOM 541 N GLU A 34 -7.514 -8.271 -5.369 1.00 10.11 N ATOM 542 CA GLU A 34 -8.652 -8.210 -4.494 1.00 10.07 C ATOM 543 C GLU A 34 -9.860 -7.447 -4.985 1.00 9.32 C ATOM 544 O GLU A 34 -10.943 -7.526 -4.366 1.00 11.61 O ATOM 545 CB GLU A 34 -8.266 -7.488 -3.190 1.00 14.77 C ATOM 546 CG GLU A 34 -7.213 -8.171 -2.361 1.00 18.75 C ATOM 547 CD GLU A 34 -7.504 -9.597 -1.899 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.491 -9.814 -1.216 1.00 25.19 O ATOM 549 OE2 GLU A 34 -6.709 -10.492 -2.225 1.00 21.95 O ATOM 0 H GLU A 34 -7.106 -7.351 -5.535 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.926 -9.260 -4.396 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.915 -6.487 -3.439 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -9.163 -7.369 -2.582 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.287 -8.185 -2.936 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -7.030 -7.560 -1.477 1.00 18.75 H new ATOM 556 N GLY A 35 -9.773 -6.628 -6.064 1.00 7.22 N ATOM 557 CA GLY A 35 -11.035 -6.044 -6.658 1.00 6.29 C ATOM 558 C GLY A 35 -11.427 -4.764 -5.941 1.00 6.93 C ATOM 559 O GLY A 35 -12.590 -4.553 -5.604 1.00 7.41 O ATOM 0 H GLY A 35 -8.905 -6.360 -6.528 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.883 -5.840 -7.718 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.846 -6.769 -6.586 1.00 6.29 H new ATOM 563 N ILE A 36 -10.438 -3.923 -5.478 1.00 5.86 N ATOM 564 CA ILE A 36 -10.645 -2.659 -4.744 1.00 6.07 C ATOM 565 C ILE A 36 -10.125 -1.474 -5.491 1.00 6.36 C ATOM 566 O ILE A 36 -8.944 -1.558 -5.836 1.00 6.18 O ATOM 567 CB ILE A 36 -9.835 -2.676 -3.410 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.175 -3.945 -2.511 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.171 -1.362 -2.683 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.634 -3.928 -1.067 1.00 9.49 C ATOM 0 H ILE A 36 -9.449 -4.130 -5.620 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.721 -2.580 -4.592 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.767 -2.752 -3.615 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.259 -4.053 -2.468 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.786 -4.832 -3.011 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.629 -1.320 -1.738 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.880 -0.517 -3.306 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.243 -1.317 -2.489 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.931 -4.844 -0.557 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.546 -3.859 -1.087 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -10.042 -3.068 -0.536 1.00 9.49 H new ATOM 582 N PRO A 37 -10.823 -0.354 -5.719 1.00 8.65 N ATOM 583 CA PRO A 37 -10.278 0.864 -6.349 1.00 9.18 C ATOM 584 C PRO A 37 -9.076 1.401 -5.662 1.00 9.85 C ATOM 585 O PRO A 37 -9.146 1.480 -4.480 1.00 8.51 O ATOM 586 CB PRO A 37 -11.428 1.854 -6.303 1.00 11.42 C ATOM 587 CG PRO A 37 -12.666 0.931 -6.259 1.00 9.27 C ATOM 588 CD PRO A 37 -12.269 -0.285 -5.489 1.00 8.33 C ATOM 0 HA PRO A 37 -9.929 0.657 -7.361 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.372 2.499 -5.426 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.438 2.504 -7.178 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.507 1.434 -5.781 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.985 0.664 -7.266 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.506 -0.189 -4.430 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.780 -1.178 -5.850 1.00 8.33 H new ATOM 596 N PRO A 38 -7.974 1.834 -6.235 1.00 8.71 N ATOM 597 CA PRO A 38 -6.763 2.340 -5.557 1.00 9.08 C ATOM 598 C PRO A 38 -7.155 3.668 -4.870 1.00 9.28 C ATOM 599 O PRO A 38 -6.644 4.000 -3.812 1.00 6.50 O ATOM 600 CB PRO A 38 -5.756 2.482 -6.666 1.00 10.31 C ATOM 601 CG PRO A 38 -6.064 1.403 -7.714 1.00 10.81 C ATOM 602 CD PRO A 38 -7.583 1.295 -7.557 1.00 12.00 C ATOM 0 HA PRO A 38 -6.343 1.705 -4.776 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -5.814 3.475 -7.111 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.743 2.364 -6.281 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.771 1.705 -8.720 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.556 0.462 -7.503 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.083 1.849 -8.351 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.897 0.255 -7.647 1.00 12.00 H new ATOM 610 N ASP A 39 -8.125 4.392 -5.483 1.00 11.20 N ATOM 611 CA ASP A 39 -8.674 5.630 -5.032 1.00 14.96 C ATOM 612 C ASP A 39 -9.454 5.523 -3.688 1.00 13.99 C ATOM 613 O ASP A 39 -9.496 6.453 -2.913 1.00 13.75 O ATOM 614 CB ASP A 39 -9.672 6.145 -6.082 1.00 24.16 C ATOM 615 CG ASP A 39 -8.884 6.326 -7.388 1.00 31.06 C ATOM 616 OD1 ASP A 39 -8.031 7.248 -7.484 1.00 34.22 O ATOM 617 OD2 ASP A 39 -9.184 5.561 -8.323 1.00 35.55 O ATOM 0 H ASP A 39 -8.549 4.080 -6.357 1.00 11.20 H new ATOM 0 HA ASP A 39 -7.825 6.297 -4.881 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.490 5.438 -6.218 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.116 7.088 -5.764 1.00 24.16 H new ATOM 622 N GLN A 40 -9.925 4.294 -3.410 1.00 11.60 N ATOM 623 CA GLN A 40 -10.601 3.838 -2.166 1.00 10.76 C ATOM 624 C GLN A 40 -9.620 3.117 -1.245 1.00 8.01 C ATOM 625 O GLN A 40 -9.952 2.483 -0.238 1.00 8.96 O ATOM 626 CB GLN A 40 -11.742 2.802 -2.527 1.00 11.14 C ATOM 627 CG GLN A 40 -13.017 3.433 -3.159 1.00 14.85 C ATOM 628 CD GLN A 40 -14.135 2.470 -3.418 1.00 16.11 C ATOM 629 OE1 GLN A 40 -15.042 2.681 -4.256 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.185 1.287 -2.732 1.00 18.16 N ATOM 0 H GLN A 40 -9.842 3.537 -4.089 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.006 4.720 -1.670 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.338 2.063 -3.219 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -12.028 2.267 -1.621 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.381 4.220 -2.499 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.741 3.909 -4.100 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -13.469 1.069 -2.039 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -14.938 0.623 -2.914 1.00 18.16 H new ATOM 639 N GLN A 41 -8.291 3.313 -1.409 1.00 6.52 N ATOM 640 CA GLN A 41 -7.279 2.662 -0.601 1.00 3.87 C ATOM 641 C GLN A 41 -6.412 3.654 0.148 1.00 4.79 C ATOM 642 O GLN A 41 -5.840 4.617 -0.364 1.00 6.34 O ATOM 643 CB GLN A 41 -6.369 1.774 -1.446 1.00 4.20 C ATOM 644 CG GLN A 41 -7.073 0.461 -1.805 1.00 3.20 C ATOM 645 CD GLN A 41 -6.184 -0.418 -2.654 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.990 -0.611 -2.471 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.832 -0.973 -3.718 1.00 7.13 N ATOM 0 H GLN A 41 -7.906 3.937 -2.118 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.827 2.053 0.118 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.084 2.300 -2.357 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.450 1.562 -0.899 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.349 -0.068 -0.893 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.997 0.675 -2.342 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.828 -0.801 -3.855 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -6.321 -1.560 -4.377 1.00 7.13 H new ATOM 656 N ARG A 42 -6.350 3.450 1.490 1.00 5.73 N ATOM 657 CA ARG A 42 -5.428 4.132 2.381 1.00 6.97 C ATOM 658 C ARG A 42 -4.312 3.179 2.857 1.00 7.15 C ATOM 659 O ARG A 42 -4.569 2.134 3.464 1.00 7.33 O ATOM 660 CB ARG A 42 -6.203 4.681 3.587 1.00 13.23 C ATOM 661 CG ARG A 42 -7.091 5.881 3.095 1.00 21.27 C ATOM 662 CD ARG A 42 -7.793 6.578 4.276 1.00 26.14 C ATOM 663 NE ARG A 42 -8.282 7.830 3.615 1.00 32.26 N ATOM 664 CZ ARG A 42 -9.080 8.754 4.137 1.00 34.32 C ATOM 665 NH1 ARG A 42 -10.003 8.604 5.091 1.00 35.30 N ATOM 666 NH2 ARG A 42 -8.936 9.920 3.565 1.00 36.39 N ATOM 0 H ARG A 42 -6.959 2.790 1.973 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.959 4.954 1.840 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.826 3.902 4.025 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.513 5.012 4.364 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -6.470 6.601 2.562 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.837 5.518 2.388 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -8.609 5.980 4.683 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -7.109 6.786 5.099 1.00 26.14 H new ATOM 0 HE ARG A 42 -7.967 7.991 2.658 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -10.160 7.687 5.509 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -10.551 9.406 5.401 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -8.265 10.036 2.806 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -9.495 10.714 3.878 1.00 36.39 H new ATOM 680 N LEU A 43 -2.993 3.531 2.744 1.00 4.65 N ATOM 681 CA LEU A 43 -1.937 2.790 3.310 1.00 3.51 C ATOM 682 C LEU A 43 -1.221 3.545 4.388 1.00 5.56 C ATOM 683 O LEU A 43 -0.910 4.714 4.268 1.00 4.19 O ATOM 684 CB LEU A 43 -0.838 2.393 2.253 1.00 3.74 C ATOM 685 CG LEU A 43 -1.398 1.267 1.246 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.483 1.420 0.007 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.344 -0.133 1.850 1.00 6.41 C ATOM 0 H LEU A 43 -2.682 4.360 2.238 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.423 1.902 3.713 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.534 3.274 1.688 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.049 2.021 2.765 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.454 1.397 1.007 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.775 0.695 -0.753 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.582 2.428 -0.396 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.553 1.245 0.296 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -1.733 -0.855 1.131 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -0.312 -0.384 2.095 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -1.949 -0.162 2.756 1.00 6.41 H new ATOM 699 N ILE A 44 -0.928 2.834 5.469 1.00 4.58 N ATOM 700 CA ILE A 44 -0.220 3.321 6.584 1.00 5.55 C ATOM 701 C ILE A 44 1.038 2.453 6.809 1.00 5.46 C ATOM 702 O ILE A 44 1.024 1.252 6.900 1.00 6.04 O ATOM 703 CB ILE A 44 -1.075 3.319 7.845 1.00 6.80 C ATOM 704 CG1 ILE A 44 -1.989 4.535 7.948 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.249 3.246 9.155 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.210 4.523 7.055 1.00 13.90 C ATOM 0 H ILE A 44 -1.203 1.857 5.570 1.00 4.58 H new ATOM 0 HA ILE A 44 0.064 4.353 6.378 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.671 2.412 7.743 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.320 4.629 8.982 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -1.404 5.425 7.718 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -0.924 3.249 10.011 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.342 2.330 9.162 1.00 7.39 H new ATOM 0 HG23 ILE A 44 0.416 4.108 9.214 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.785 5.435 7.213 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.898 4.467 6.012 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -3.828 3.658 7.296 1.00 13.90 H new ATOM 718 N PHE A 45 2.206 3.142 7.076 1.00 6.75 N ATOM 719 CA PHE A 45 3.539 2.567 7.318 1.00 4.70 C ATOM 720 C PHE A 45 4.175 3.327 8.411 1.00 6.34 C ATOM 721 O PHE A 45 4.141 4.545 8.368 1.00 5.45 O ATOM 722 CB PHE A 45 4.340 2.738 6.019 1.00 5.51 C ATOM 723 CG PHE A 45 5.714 2.030 6.031 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.779 0.677 6.366 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.905 2.753 5.966 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.951 0.047 6.654 1.00 6.68 C ATOM 727 CE2 PHE A 45 8.147 2.062 6.175 1.00 6.64 C ATOM 728 CZ PHE A 45 8.209 0.725 6.562 1.00 6.84 C ATOM 0 H PHE A 45 2.218 4.161 7.125 1.00 6.75 H new ATOM 0 HA PHE A 45 3.490 1.514 7.597 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.751 2.352 5.187 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.492 3.802 5.835 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.863 0.107 6.398 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.894 3.814 5.762 1.00 5.87 H new ATOM 0 HE1 PHE A 45 6.932 -0.989 6.959 1.00 6.68 H new ATOM 0 HE2 PHE A 45 9.071 2.601 6.026 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.145 0.232 6.779 1.00 6.84 H new ATOM 738 N ALA A 46 4.719 2.622 9.366 1.00 6.53 N ATOM 739 CA ALA A 46 5.247 3.295 10.588 1.00 7.15 C ATOM 740 C ALA A 46 4.375 4.343 11.202 1.00 9.00 C ATOM 741 O ALA A 46 4.859 5.417 11.577 1.00 11.15 O ATOM 742 CB ALA A 46 6.697 3.775 10.480 1.00 8.99 C ATOM 0 H ALA A 46 4.821 1.607 9.353 1.00 6.53 H new ATOM 0 HA ALA A 46 5.233 2.465 11.294 1.00 7.15 H new ATOM 0 HB1 ALA A 46 6.993 4.251 11.415 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.349 2.923 10.284 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.783 4.493 9.664 1.00 8.99 H new ATOM 748 N GLY A 47 3.103 4.063 11.404 1.00 9.35 N ATOM 749 CA GLY A 47 2.173 4.863 12.211 1.00 11.68 C ATOM 750 C GLY A 47 1.648 6.046 11.470 1.00 11.14 C ATOM 751 O GLY A 47 0.908 6.866 12.043 1.00 13.93 O ATOM 0 H GLY A 47 2.660 3.239 10.998 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.339 4.236 12.527 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.679 5.200 13.116 1.00 11.68 H new ATOM 755 N LYS A 48 1.859 6.178 10.192 1.00 10.47 N ATOM 756 CA LYS A 48 1.298 7.304 9.456 1.00 8.82 C ATOM 757 C LYS A 48 1.197 7.001 7.994 1.00 7.68 C ATOM 758 O LYS A 48 1.472 5.910 7.537 1.00 6.47 O ATOM 759 CB LYS A 48 2.206 8.560 9.659 1.00 9.74 C ATOM 760 CG LYS A 48 3.581 8.521 9.136 1.00 14.14 C ATOM 761 CD LYS A 48 4.365 9.739 9.520 1.00 16.32 C ATOM 762 CE LYS A 48 5.757 9.760 8.944 1.00 20.04 C ATOM 763 NZ LYS A 48 6.577 8.804 9.649 1.00 23.92 N ATOM 0 H LYS A 48 2.411 5.531 9.629 1.00 10.47 H new ATOM 0 HA LYS A 48 0.295 7.495 9.838 1.00 8.82 H new ATOM 0 HB2 LYS A 48 1.701 9.412 9.203 1.00 9.74 H new ATOM 0 HB3 LYS A 48 2.263 8.759 10.729 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.086 7.632 9.512 1.00 14.14 H new ATOM 0 HG3 LYS A 48 3.553 8.436 8.050 1.00 14.14 H new ATOM 0 HD2 LYS A 48 3.828 10.627 9.187 1.00 16.32 H new ATOM 0 HD3 LYS A 48 4.428 9.794 10.607 1.00 16.32 H new ATOM 0 HE2 LYS A 48 5.727 9.518 7.882 1.00 20.04 H new ATOM 0 HE3 LYS A 48 6.185 10.759 9.032 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 7.568 8.909 9.350 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 6.505 8.973 10.673 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 6.250 7.841 9.433 1.00 23.92 H new ATOM 777 N GLN A 49 0.661 7.942 7.146 1.00 8.89 N ATOM 778 CA GLN A 49 0.070 7.590 5.879 1.00 7.18 C ATOM 779 C GLN A 49 1.003 7.807 4.706 1.00 8.23 C ATOM 780 O GLN A 49 1.851 8.698 4.751 1.00 9.70 O ATOM 781 CB GLN A 49 -1.254 8.388 5.706 1.00 11.67 C ATOM 782 CG GLN A 49 -2.250 7.817 4.704 1.00 15.82 C ATOM 783 CD GLN A 49 -3.588 8.627 4.623 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.668 8.097 4.942 1.00 23.23 O ATOM 785 NE2 GLN A 49 -3.487 9.950 4.365 1.00 20.67 N ATOM 0 H GLN A 49 0.644 8.941 7.350 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.138 6.520 5.887 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.744 8.456 6.677 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.005 9.405 5.402 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -1.788 7.794 3.717 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.475 6.785 4.975 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -2.586 10.352 4.106 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -4.312 10.547 4.429 1.00 20.67 H new ATOM 794 N LEU A 50 0.886 7.079 3.541 1.00 6.51 N ATOM 795 CA LEU A 50 1.758 7.214 2.435 1.00 7.41 C ATOM 796 C LEU A 50 1.041 7.853 1.279 1.00 8.27 C ATOM 797 O LEU A 50 -0.013 7.391 0.846 1.00 8.34 O ATOM 798 CB LEU A 50 2.301 5.901 1.847 1.00 7.13 C ATOM 799 CG LEU A 50 2.823 4.964 2.977 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.271 3.552 2.413 1.00 8.14 C ATOM 801 CD2 LEU A 50 4.051 5.640 3.583 1.00 9.11 C ATOM 0 H LEU A 50 0.153 6.384 3.395 1.00 6.51 H new ATOM 0 HA LEU A 50 2.582 7.797 2.847 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.515 5.397 1.284 1.00 7.13 H new ATOM 0 HB3 LEU A 50 3.107 6.117 1.146 1.00 7.13 H new ATOM 0 HG LEU A 50 2.026 4.801 3.703 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.628 2.929 3.233 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.422 3.066 1.932 1.00 8.14 H new ATOM 0 HD13 LEU A 50 4.071 3.688 1.686 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.452 5.017 4.382 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.810 5.774 2.812 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.769 6.612 3.988 1.00 9.11 H new ATOM 813 N GLU A 51 1.576 8.929 0.671 1.00 9.43 N ATOM 814 CA GLU A 51 1.015 9.400 -0.614 1.00 11.90 C ATOM 815 C GLU A 51 1.317 8.584 -1.845 1.00 11.49 C ATOM 816 O GLU A 51 2.417 8.103 -2.081 1.00 9.88 O ATOM 817 CB GLU A 51 1.624 10.794 -0.867 1.00 16.56 C ATOM 818 CG GLU A 51 1.390 11.755 0.307 1.00 26.06 C ATOM 819 CD GLU A 51 1.945 13.150 0.047 1.00 29.86 C ATOM 820 OE1 GLU A 51 3.209 13.358 0.191 1.00 32.13 O ATOM 821 OE2 GLU A 51 1.166 14.046 -0.379 1.00 33.44 O ATOM 0 H GLU A 51 2.363 9.471 1.028 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.067 9.351 -0.490 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.695 10.693 -1.043 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.191 11.218 -1.773 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.321 11.825 0.505 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.854 11.345 1.204 1.00 26.06 H new ATOM 828 N ASP A 52 0.309 8.526 -2.784 1.00 12.71 N ATOM 829 CA ASP A 52 0.291 7.702 -3.965 1.00 16.56 C ATOM 830 C ASP A 52 1.466 7.850 -4.939 1.00 15.83 C ATOM 831 O ASP A 52 1.933 6.917 -5.503 1.00 17.21 O ATOM 832 CB ASP A 52 -1.025 7.995 -4.744 1.00 21.05 C ATOM 833 CG ASP A 52 -2.232 8.151 -3.808 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.293 9.246 -3.146 1.00 28.37 O ATOM 835 OD2 ASP A 52 -3.084 7.205 -3.702 1.00 25.82 O ATOM 0 H ASP A 52 -0.534 9.094 -2.698 1.00 12.71 H new ATOM 0 HA ASP A 52 0.370 6.682 -3.589 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.903 8.905 -5.331 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.216 7.185 -5.448 1.00 21.05 H new ATOM 840 N GLY A 53 1.977 9.097 -5.162 1.00 15.00 N ATOM 841 CA GLY A 53 3.093 9.407 -6.133 1.00 11.77 C ATOM 842 C GLY A 53 4.468 9.179 -5.519 1.00 11.10 C ATOM 843 O GLY A 53 5.464 9.279 -6.211 1.00 11.25 O ATOM 0 H GLY A 53 1.631 9.924 -4.676 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.985 8.783 -7.020 1.00 11.77 H new ATOM 0 HA3 GLY A 53 3.010 10.443 -6.461 1.00 11.77 H new ATOM 847 N ARG A 54 4.565 8.805 -4.267 1.00 8.53 N ATOM 848 CA ARG A 54 5.816 8.554 -3.585 1.00 9.05 C ATOM 849 C ARG A 54 6.358 7.150 -3.769 1.00 8.96 C ATOM 850 O ARG A 54 5.550 6.297 -3.975 1.00 11.60 O ATOM 851 CB ARG A 54 5.707 9.018 -2.120 1.00 7.97 C ATOM 852 CG ARG A 54 5.620 10.528 -1.937 1.00 9.62 C ATOM 853 CD ARG A 54 6.926 11.230 -2.303 1.00 12.20 C ATOM 854 NE ARG A 54 6.664 12.687 -2.321 1.00 18.23 N ATOM 855 CZ ARG A 54 7.642 13.595 -2.377 1.00 22.08 C ATOM 856 NH1 ARG A 54 8.917 13.319 -2.257 1.00 25.50 N ATOM 857 NH2 ARG A 54 7.304 14.869 -2.553 1.00 23.38 N ATOM 0 H ARG A 54 3.749 8.661 -3.672 1.00 8.53 H new ATOM 0 HA ARG A 54 6.588 9.157 -4.063 1.00 9.05 H new ATOM 0 HB2 ARG A 54 4.825 8.560 -1.672 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.572 8.648 -1.570 1.00 7.97 H new ATOM 0 HG2 ARG A 54 4.813 10.921 -2.555 1.00 9.62 H new ATOM 0 HG3 ARG A 54 5.367 10.753 -0.901 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.705 10.990 -1.579 1.00 12.20 H new ATOM 0 HD3 ARG A 54 7.281 10.893 -3.277 1.00 12.20 H new ATOM 0 HE ARG A 54 5.697 13.011 -2.289 1.00 18.23 H new ATOM 0 HH11 ARG A 54 9.219 12.356 -2.110 1.00 25.50 H new ATOM 0 HH12 ARG A 54 9.608 14.067 -2.311 1.00 25.50 H new ATOM 0 HH21 ARG A 54 6.321 15.129 -2.641 1.00 23.38 H new ATOM 0 HH22 ARG A 54 8.027 15.587 -2.600 1.00 23.38 H new ATOM 871 N THR A 55 7.775 7.014 -3.745 1.00 9.05 N ATOM 872 CA THR A 55 8.310 5.724 -4.005 1.00 9.03 C ATOM 873 C THR A 55 8.564 4.972 -2.692 1.00 8.15 C ATOM 874 O THR A 55 8.622 5.537 -1.628 1.00 5.91 O ATOM 875 CB THR A 55 9.570 5.756 -4.887 1.00 11.15 C ATOM 876 OG1 THR A 55 10.627 6.424 -4.243 1.00 11.95 O ATOM 877 CG2 THR A 55 9.285 6.588 -6.151 1.00 11.71 C ATOM 0 H THR A 55 8.449 7.757 -3.558 1.00 9.05 H new ATOM 0 HA THR A 55 7.559 5.182 -4.580 1.00 9.03 H new ATOM 0 HB THR A 55 9.833 4.721 -5.106 1.00 11.15 H new ATOM 0 HG1 THR A 55 11.415 6.428 -4.826 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.176 6.613 -6.779 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.463 6.137 -6.706 1.00 11.71 H new ATOM 0 HG23 THR A 55 9.015 7.604 -5.864 1.00 11.71 H new ATOM 885 N LEU A 56 8.755 3.604 -2.813 1.00 6.91 N ATOM 886 CA LEU A 56 9.153 2.767 -1.709 1.00 8.29 C ATOM 887 C LEU A 56 10.500 3.238 -1.149 1.00 8.05 C ATOM 888 O LEU A 56 10.678 3.199 0.088 1.00 10.17 O ATOM 889 CB LEU A 56 9.348 1.250 -2.158 1.00 6.60 C ATOM 890 CG LEU A 56 7.981 0.471 -2.201 1.00 7.73 C ATOM 891 CD1 LEU A 56 6.918 1.021 -3.118 1.00 9.85 C ATOM 892 CD2 LEU A 56 8.223 -1.037 -2.398 1.00 8.64 C ATOM 0 H LEU A 56 8.628 3.097 -3.689 1.00 6.91 H new ATOM 0 HA LEU A 56 8.361 2.837 -0.964 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.814 1.220 -3.143 1.00 6.60 H new ATOM 0 HB3 LEU A 56 10.028 0.752 -1.468 1.00 6.60 H new ATOM 0 HG LEU A 56 7.537 0.637 -1.219 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.027 0.397 -3.057 1.00 9.85 H new ATOM 0 HD12 LEU A 56 6.669 2.039 -2.818 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.289 1.026 -4.143 1.00 9.85 H new ATOM 0 HD21 LEU A 56 7.266 -1.559 -2.425 1.00 8.64 H new ATOM 0 HD22 LEU A 56 8.752 -1.201 -3.337 1.00 8.64 H new ATOM 0 HD23 LEU A 56 8.822 -1.420 -1.572 1.00 8.64 H new ATOM 904 N SER A 57 11.388 3.691 -2.134 1.00 8.92 N ATOM 905 CA SER A 57 12.670 4.268 -1.865 1.00 9.00 C ATOM 906 C SER A 57 12.570 5.593 -1.077 1.00 9.44 C ATOM 907 O SER A 57 13.319 5.757 -0.157 1.00 10.91 O ATOM 908 CB SER A 57 13.492 4.505 -3.109 1.00 10.32 C ATOM 909 OG SER A 57 14.894 4.608 -2.810 1.00 13.59 O ATOM 0 H SER A 57 11.175 3.638 -3.130 1.00 8.92 H new ATOM 0 HA SER A 57 13.177 3.522 -1.253 1.00 9.00 H new ATOM 0 HB2 SER A 57 13.329 3.689 -3.813 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.156 5.420 -3.598 1.00 10.32 H new ATOM 0 HG SER A 57 15.395 4.760 -3.639 1.00 13.59 H new ATOM 915 N ASP A 58 11.647 6.536 -1.425 1.00 9.11 N ATOM 916 CA ASP A 58 11.522 7.846 -0.837 1.00 7.91 C ATOM 917 C ASP A 58 10.949 7.684 0.611 1.00 9.12 C ATOM 918 O ASP A 58 11.286 8.403 1.587 1.00 8.61 O ATOM 919 CB ASP A 58 10.637 8.719 -1.809 1.00 8.41 C ATOM 920 CG ASP A 58 10.662 10.143 -1.489 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.390 10.612 -0.586 1.00 10.05 O ATOM 922 OD2 ASP A 58 10.085 10.892 -2.369 1.00 11.70 O ATOM 0 H ASP A 58 10.955 6.369 -2.156 1.00 9.11 H new ATOM 0 HA ASP A 58 12.473 8.366 -0.725 1.00 7.91 H new ATOM 0 HB2 ASP A 58 10.985 8.577 -2.832 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.608 8.363 -1.770 1.00 8.41 H new ATOM 927 N TYR A 59 10.149 6.631 0.877 1.00 7.97 N ATOM 928 CA TYR A 59 9.574 6.374 2.239 1.00 8.45 C ATOM 929 C TYR A 59 10.355 5.362 2.982 1.00 10.98 C ATOM 930 O TYR A 59 9.982 4.871 4.104 1.00 12.95 O ATOM 931 CB TYR A 59 8.080 5.949 2.244 1.00 7.94 C ATOM 932 CG TYR A 59 7.118 7.051 2.030 1.00 6.91 C ATOM 933 CD1 TYR A 59 7.074 8.158 2.928 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.177 6.961 1.026 1.00 6.98 C ATOM 935 CE1 TYR A 59 6.070 9.151 2.802 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.153 7.883 1.008 1.00 6.52 C ATOM 937 CZ TYR A 59 5.099 8.970 1.861 1.00 6.76 C ATOM 938 OH TYR A 59 4.045 9.888 1.885 1.00 7.63 O ATOM 0 H TYR A 59 9.880 5.939 0.177 1.00 7.97 H new ATOM 0 HA TYR A 59 9.636 7.343 2.734 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.928 5.198 1.468 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.857 5.471 3.198 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.813 8.241 3.712 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.241 6.189 0.274 1.00 6.98 H new ATOM 0 HE1 TYR A 59 6.074 10.027 3.434 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.354 7.750 0.293 1.00 6.52 H new ATOM 0 HH TYR A 59 4.100 10.470 1.098 1.00 7.63 H new ATOM 948 N ASN A 60 11.530 4.911 2.437 1.00 12.38 N ATOM 949 CA ASN A 60 12.386 3.865 2.996 1.00 13.94 C ATOM 950 C ASN A 60 11.806 2.534 3.409 1.00 14.16 C ATOM 951 O ASN A 60 11.991 2.098 4.534 1.00 14.26 O ATOM 952 CB ASN A 60 13.241 4.431 4.102 1.00 19.23 C ATOM 953 CG ASN A 60 14.100 5.528 3.602 1.00 22.65 C ATOM 954 OD1 ASN A 60 13.789 6.670 3.878 1.00 25.45 O ATOM 955 ND2 ASN A 60 15.208 5.262 2.897 1.00 24.09 N ATOM 0 H ASN A 60 11.900 5.293 1.567 1.00 12.38 H new ATOM 0 HA ASN A 60 12.954 3.570 2.114 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.604 4.801 4.905 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.863 3.642 4.526 1.00 19.23 H new ATOM 0 HD21 ASN A 60 15.807 6.025 2.582 1.00 24.09 H new ATOM 0 HD22 ASN A 60 15.452 4.297 2.675 1.00 24.09 H new ATOM 962 N ILE A 61 11.164 1.863 2.472 1.00 11.08 N ATOM 963 CA ILE A 61 10.544 0.574 2.693 1.00 11.78 C ATOM 964 C ILE A 61 11.492 -0.541 2.199 1.00 13.74 C ATOM 965 O ILE A 61 12.087 -0.333 1.133 1.00 14.60 O ATOM 966 CB ILE A 61 9.227 0.528 1.881 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.286 1.670 2.328 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.569 -0.860 1.984 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.966 1.826 1.573 1.00 11.42 C ATOM 0 H ILE A 61 11.058 2.207 1.518 1.00 11.08 H new ATOM 0 HA ILE A 61 10.341 0.426 3.754 1.00 11.78 H new ATOM 0 HB ILE A 61 9.449 0.687 0.826 1.00 11.80 H new ATOM 0 HG12 ILE A 61 8.056 1.524 3.383 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.833 2.609 2.248 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.645 -0.869 1.406 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.250 -1.615 1.592 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.346 -1.080 3.028 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.406 2.663 1.989 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.170 2.014 0.519 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.380 0.912 1.672 1.00 11.42 H new ATOM 981 N GLN A 62 11.658 -1.670 2.986 1.00 13.97 N ATOM 982 CA GLN A 62 12.649 -2.679 2.737 1.00 15.52 C ATOM 983 C GLN A 62 12.045 -4.021 2.525 1.00 13.94 C ATOM 984 O GLN A 62 10.789 -4.220 2.522 1.00 12.15 O ATOM 985 CB GLN A 62 13.637 -2.654 3.893 1.00 19.53 C ATOM 986 CG GLN A 62 14.518 -1.427 3.971 1.00 26.38 C ATOM 987 CD GLN A 62 15.002 -1.252 5.411 1.00 30.61 C ATOM 988 OE1 GLN A 62 14.238 -0.655 6.200 1.00 33.23 O ATOM 989 NE2 GLN A 62 16.116 -1.952 5.783 1.00 32.71 N ATOM 0 H GLN A 62 11.081 -1.863 3.805 1.00 13.97 H new ATOM 0 HA GLN A 62 13.174 -2.463 1.807 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.080 -2.740 4.826 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.276 -3.534 3.821 1.00 19.53 H new ATOM 0 HG2 GLN A 62 15.369 -1.531 3.298 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.964 -0.545 3.650 1.00 26.38 H new ATOM 0 HE21 GLN A 62 16.689 -2.413 5.076 1.00 32.71 H new ATOM 0 HE22 GLN A 62 16.374 -2.014 6.768 1.00 32.71 H new ATOM 998 N LYS A 63 12.926 -5.007 2.330 1.00 11.73 N ATOM 999 CA LYS A 63 12.461 -6.354 1.968 1.00 11.97 C ATOM 1000 C LYS A 63 11.598 -6.977 3.151 1.00 10.41 C ATOM 1001 O LYS A 63 12.078 -7.132 4.318 1.00 9.59 O ATOM 1002 CB LYS A 63 13.700 -7.210 1.605 1.00 13.73 C ATOM 1003 CG LYS A 63 13.474 -8.639 1.125 1.00 16.98 C ATOM 1004 CD LYS A 63 14.695 -9.354 0.420 1.00 20.19 C ATOM 1005 CE LYS A 63 15.832 -9.568 1.345 1.00 23.42 C ATOM 1006 NZ LYS A 63 16.982 -10.137 0.642 1.00 25.97 N ATOM 0 H LYS A 63 13.938 -4.906 2.413 1.00 11.73 H new ATOM 0 HA LYS A 63 11.802 -6.322 1.100 1.00 11.97 H new ATOM 0 HB2 LYS A 63 14.253 -6.682 0.829 1.00 13.73 H new ATOM 0 HB3 LYS A 63 14.344 -7.252 2.483 1.00 13.73 H new ATOM 0 HG2 LYS A 63 13.175 -9.242 1.982 1.00 16.98 H new ATOM 0 HG3 LYS A 63 12.634 -8.635 0.430 1.00 16.98 H new ATOM 0 HD2 LYS A 63 14.369 -10.314 0.020 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.026 -8.752 -0.426 1.00 20.19 H new ATOM 0 HE2 LYS A 63 16.115 -8.621 1.804 1.00 23.42 H new ATOM 0 HE3 LYS A 63 15.528 -10.235 2.152 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 17.764 -10.277 1.313 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 16.716 -11.052 0.225 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 17.284 -9.487 -0.112 1.00 25.97 H new ATOM 1020 N GLU A 64 10.324 -7.248 2.864 1.00 10.04 N ATOM 1021 CA GLU A 64 9.356 -7.900 3.758 1.00 10.94 C ATOM 1022 C GLU A 64 8.901 -6.966 4.905 1.00 9.74 C ATOM 1023 O GLU A 64 8.366 -7.464 5.911 1.00 9.42 O ATOM 1024 CB GLU A 64 9.850 -9.283 4.149 1.00 18.31 C ATOM 1025 CG GLU A 64 10.045 -10.143 2.919 1.00 24.16 C ATOM 1026 CD GLU A 64 10.962 -11.271 3.265 1.00 29.00 C ATOM 1027 OE1 GLU A 64 12.017 -11.174 3.924 1.00 32.61 O ATOM 1028 OE2 GLU A 64 10.573 -12.431 2.875 1.00 31.72 O ATOM 0 H GLU A 64 9.916 -7.009 1.960 1.00 10.04 H new ATOM 0 HA GLU A 64 8.421 -8.086 3.229 1.00 10.94 H new ATOM 0 HB2 GLU A 64 10.790 -9.199 4.694 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.133 -9.755 4.820 1.00 18.31 H new ATOM 0 HG2 GLU A 64 9.086 -10.528 2.571 1.00 24.16 H new ATOM 0 HG3 GLU A 64 10.465 -9.550 2.106 1.00 24.16 H new ATOM 1035 N SER A 65 8.973 -5.661 4.738 1.00 6.85 N ATOM 1036 CA SER A 65 8.430 -4.722 5.734 1.00 6.90 C ATOM 1037 C SER A 65 6.833 -4.749 5.647 1.00 4.72 C ATOM 1038 O SER A 65 6.238 -5.033 4.536 1.00 3.91 O ATOM 1039 CB SER A 65 8.736 -3.203 5.395 1.00 7.28 C ATOM 1040 OG SER A 65 10.171 -2.927 5.375 1.00 10.56 O ATOM 0 H SER A 65 9.400 -5.214 3.927 1.00 6.85 H new ATOM 0 HA SER A 65 8.869 -5.027 6.684 1.00 6.90 H new ATOM 0 HB2 SER A 65 8.305 -2.954 4.425 1.00 7.28 H new ATOM 0 HB3 SER A 65 8.253 -2.562 6.133 1.00 7.28 H new ATOM 0 HG SER A 65 10.329 -1.997 5.639 1.00 10.56 H new ATOM 1046 N THR A 66 6.092 -4.510 6.794 1.00 4.48 N ATOM 1047 CA THR A 66 4.593 -4.504 6.833 1.00 3.80 C ATOM 1048 C THR A 66 3.960 -3.191 6.565 1.00 4.60 C ATOM 1049 O THR A 66 4.317 -2.206 7.159 1.00 5.33 O ATOM 1050 CB THR A 66 4.006 -4.947 8.155 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.392 -6.171 8.705 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.474 -5.064 8.007 1.00 3.40 C ATOM 0 H THR A 66 6.521 -4.320 7.700 1.00 4.48 H new ATOM 0 HA THR A 66 4.372 -5.210 6.033 1.00 3.80 H new ATOM 0 HB THR A 66 4.388 -4.178 8.826 1.00 2.85 H new ATOM 0 HG1 THR A 66 3.927 -6.308 9.556 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.040 -5.383 8.955 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.061 -4.095 7.726 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.238 -5.797 7.235 1.00 3.40 H new ATOM 1060 N LEU A 67 2.946 -3.128 5.654 1.00 4.17 N ATOM 1061 CA LEU A 67 2.108 -1.959 5.241 1.00 3.85 C ATOM 1062 C LEU A 67 0.651 -2.330 5.497 1.00 3.80 C ATOM 1063 O LEU A 67 0.245 -3.485 5.406 1.00 5.54 O ATOM 1064 CB LEU A 67 2.174 -1.588 3.707 1.00 7.18 C ATOM 1065 CG LEU A 67 3.353 -0.847 3.121 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.700 -1.648 3.190 1.00 8.12 C ATOM 1067 CD2 LEU A 67 2.978 -0.470 1.654 1.00 11.66 C ATOM 0 H LEU A 67 2.669 -3.967 5.144 1.00 4.17 H new ATOM 0 HA LEU A 67 2.488 -1.110 5.808 1.00 3.85 H new ATOM 0 HB2 LEU A 67 2.079 -2.521 3.152 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.287 -0.995 3.487 1.00 7.18 H new ATOM 0 HG LEU A 67 3.543 0.045 3.718 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.500 -1.053 2.751 1.00 8.12 H new ATOM 0 HD12 LEU A 67 4.940 -1.867 4.230 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.597 -2.582 2.637 1.00 8.12 H new ATOM 0 HD21 LEU A 67 3.806 0.069 1.194 1.00 11.66 H new ATOM 0 HD22 LEU A 67 2.775 -1.378 1.086 1.00 11.66 H new ATOM 0 HD23 LEU A 67 2.090 0.163 1.656 1.00 11.66 H new ATOM 1079 N HIS A 68 -0.117 -1.338 6.067 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.394 -1.586 6.752 1.00 4.17 C ATOM 1081 C HIS A 68 -2.535 -1.024 5.855 1.00 5.32 C ATOM 1082 O HIS A 68 -2.533 0.169 5.600 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.366 -0.920 8.110 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.409 -1.599 9.043 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.841 -1.111 9.287 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.434 -2.787 9.744 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.460 -1.942 10.154 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.746 -2.938 10.452 1.00 16.30 N ATOM 0 H HIS A 68 0.151 -0.354 6.053 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.563 -2.651 6.911 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.082 0.126 7.996 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.367 -0.934 8.542 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -1.251 -3.493 9.741 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.452 -1.773 10.547 1.00 14.75 H new ATOM 0 HE2 HIS A 68 0.989 -3.700 11.086 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.371 -1.900 5.299 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.426 -1.469 4.500 1.00 3.97 C ATOM 1098 C LEU A 69 -5.584 -0.872 5.251 1.00 5.07 C ATOM 1099 O LEU A 69 -6.238 -1.581 6.023 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.954 -2.565 3.531 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.969 -2.142 2.411 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.315 -1.022 1.521 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -6.552 -3.373 1.640 1.00 9.96 C ATOM 0 H LEU A 69 -3.305 -2.912 5.412 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.970 -0.669 3.916 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -4.092 -3.021 3.044 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -5.427 -3.341 4.133 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.859 -1.698 2.856 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.014 -0.723 0.740 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.073 -0.159 2.142 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.404 -1.407 1.063 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -7.249 -3.027 0.876 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -5.739 -3.924 1.167 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -7.075 -4.026 2.339 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.908 0.429 5.041 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.088 1.128 5.567 1.00 6.26 C ATOM 1117 C VAL A 70 -7.807 1.480 4.281 1.00 9.22 C ATOM 1118 O VAL A 70 -7.244 1.533 3.199 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.749 2.201 6.527 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -8.024 2.826 7.118 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -5.908 1.519 7.631 1.00 8.54 C ATOM 0 H VAL A 70 -5.321 1.040 4.473 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.746 0.560 6.225 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.200 3.012 6.048 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -7.751 3.613 7.821 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -8.627 3.250 6.315 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.599 2.059 7.637 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.621 2.258 8.379 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -6.497 0.734 8.104 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -5.012 1.084 7.189 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.129 1.618 4.384 1.00 12.71 N ATOM 1132 CA LEU A 71 -9.935 1.879 3.172 1.00 16.06 C ATOM 1133 C LEU A 71 -10.554 3.280 3.229 1.00 18.09 C ATOM 1134 O LEU A 71 -10.496 3.940 4.270 1.00 19.26 O ATOM 1135 CB LEU A 71 -10.997 0.738 2.878 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.305 -0.536 2.501 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -11.371 -1.613 2.413 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -9.424 -0.550 1.215 1.00 19.57 C ATOM 0 H LEU A 71 -9.657 1.558 5.255 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.261 1.856 2.316 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.618 0.575 3.759 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.662 1.050 2.073 1.00 17.10 H new ATOM 0 HG LEU A 71 -9.563 -0.699 3.283 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -10.908 -2.561 2.140 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -11.865 -1.715 3.379 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -12.106 -1.337 1.657 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -8.993 -1.542 1.080 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -10.039 -0.301 0.350 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.623 0.183 1.315 1.00 19.57 H new ATOM 1150 N ARG A 72 -11.049 3.755 2.111 1.00 21.47 N ATOM 1151 CA ARG A 72 -11.761 5.031 1.963 1.00 25.83 C ATOM 1152 C ARG A 72 -13.077 4.751 1.335 1.00 27.74 C ATOM 1153 O ARG A 72 -13.148 3.971 0.363 1.00 30.65 O ATOM 1154 CB ARG A 72 -10.930 6.105 1.260 1.00 28.49 C ATOM 1155 CG ARG A 72 -11.508 7.524 1.465 1.00 31.79 C ATOM 1156 CD ARG A 72 -10.795 8.628 0.728 1.00 34.05 C ATOM 1157 NE ARG A 72 -11.498 9.964 0.970 1.00 35.08 N ATOM 1158 CZ ARG A 72 -11.071 11.111 0.516 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -10.048 11.239 -0.317 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -11.796 12.180 0.776 1.00 35.02 N ATOM 0 H ARG A 72 -10.970 3.248 1.229 1.00 21.47 H new ATOM 0 HA ARG A 72 -11.939 5.476 2.942 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -9.908 6.074 1.637 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -10.884 5.885 0.193 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -12.553 7.520 1.155 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -11.492 7.753 2.531 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -9.759 8.688 1.062 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -10.774 8.408 -0.339 1.00 34.05 H new ATOM 0 HE ARG A 72 -12.356 9.959 1.522 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -9.546 10.412 -0.639 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -9.763 12.165 -0.636 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -12.658 12.093 1.315 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -11.496 13.094 0.438 1.00 35.02 H new ATOM 1174 N LEU A 73 -14.171 5.442 1.812 1.00 28.93 N ATOM 1175 CA LEU A 73 -15.387 5.555 1.118 1.00 30.76 C ATOM 1176 C LEU A 73 -15.423 6.584 -0.005 1.00 32.18 C ATOM 1177 O LEU A 73 -14.696 7.536 -0.026 1.00 32.31 O ATOM 1178 CB LEU A 73 -16.484 5.935 2.078 1.00 30.53 C ATOM 1179 CG LEU A 73 -16.772 4.933 3.232 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -18.058 5.338 3.976 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -16.851 3.457 2.754 1.00 29.11 C ATOM 0 H LEU A 73 -14.172 5.924 2.711 1.00 28.93 H new ATOM 0 HA LEU A 73 -15.519 4.574 0.661 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -16.233 6.900 2.518 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -17.403 6.074 1.509 1.00 30.53 H new ATOM 0 HG LEU A 73 -15.925 4.985 3.917 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -18.250 4.630 4.782 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -17.938 6.338 4.393 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -18.897 5.333 3.281 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -17.054 2.809 3.607 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -17.651 3.354 2.021 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -15.903 3.171 2.298 1.00 29.11 H new ATOM 1193 N ARG A 74 -16.342 6.423 -0.994 1.00 33.82 N ATOM 1194 CA ARG A 74 -16.574 7.330 -2.090 1.00 35.33 C ATOM 1195 C ARG A 74 -17.174 8.662 -1.618 1.00 36.22 C ATOM 1196 O ARG A 74 -16.829 9.762 -2.055 1.00 36.70 O ATOM 1197 CB ARG A 74 -17.344 6.724 -3.243 1.00 36.91 C ATOM 1198 CG ARG A 74 -16.491 5.722 -3.993 1.00 38.62 C ATOM 1199 CD ARG A 74 -16.943 5.550 -5.453 1.00 39.75 C ATOM 1200 NE ARG A 74 -16.213 4.382 -6.106 1.00 41.13 N ATOM 1201 CZ ARG A 74 -15.523 4.351 -7.236 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -15.433 5.372 -8.068 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -14.910 3.217 -7.516 1.00 41.93 N ATOM 0 H ARG A 74 -16.957 5.610 -1.027 1.00 33.82 H new ATOM 0 HA ARG A 74 -15.587 7.547 -2.499 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -18.243 6.234 -2.868 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -17.670 7.512 -3.922 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -15.451 6.046 -3.973 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -16.535 4.758 -3.485 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -18.019 5.379 -5.489 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -16.747 6.466 -6.010 1.00 39.75 H new ATOM 0 HE ARG A 74 -16.263 3.498 -5.600 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -15.911 6.247 -7.855 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -14.885 5.286 -8.924 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -14.983 2.426 -6.876 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -14.363 3.131 -8.372 1.00 41.93 H new ATOM 1217 N GLY A 75 -18.101 8.578 -0.647 1.00 36.31 N ATOM 1218 CA GLY A 75 -18.672 9.709 0.080 1.00 36.07 C ATOM 1219 C GLY A 75 -17.847 10.288 1.204 1.00 36.16 C ATOM 1220 O GLY A 75 -18.263 11.261 1.847 1.00 36.26 O ATOM 0 H GLY A 75 -18.483 7.683 -0.341 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -18.874 10.505 -0.637 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -19.633 9.398 0.490 1.00 36.07 H new ATOM 1224 N GLY A 76 -16.681 9.755 1.469 1.00 36.05 N ATOM 1225 CA GLY A 76 -15.960 10.075 2.706 1.00 36.19 C ATOM 1226 C GLY A 76 -14.546 10.610 2.397 1.00 36.20 C ATOM 1227 O GLY A 76 -14.423 11.698 1.778 1.00 0.00 O ATOM 1228 OXT GLY A 76 -13.573 9.867 2.699 1.00 0.00 O ATOM 0 H GLY A 76 -16.200 9.097 0.856 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -16.518 10.819 3.275 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -15.888 9.184 3.330 1.00 36.19 H new TER 1232 GLY A 76