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 7 THR OG1 : rot 180:sc= 0.174 USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 0.0768 USER MOD Single : A 1 MET CE :methyl -164:sc= 0 (180deg=-0.0405) USER MOD Single : A 1 MET N :NH3+ -172:sc= 2.38 (180deg=2.26) USER MOD Single : A 2 GLN : amide:sc= -0.143 X(o=-0.14,f=-0.018) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0749) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -56:sc= 0.0313 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.0437 USER MOD Single : A 25 ASN : amide:sc= 0.167 K(o=0.17,f=-2.6!) USER MOD Single : A 27 LYS NZ :NH3+ -152:sc= 1.08 (180deg=-0.27!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -1.29 K(o=-1.3,f=-2.7!) USER MOD Single : A 33 LYS NZ :NH3+ -168:sc= 1.25 (180deg=1.15) USER MOD Single : A 40 GLN : amide:sc= -0.0834 K(o=-0.083,f=-1.6!) USER MOD Single : A 41 GLN : amide:sc= -0.4 K(o=-0.4,f=-4.3!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 THR OG1 : rot -68:sc= 0.819 USER MOD Single : A 57 SER OG : rot 180:sc= -0.68 USER MOD Single : A 59 TYR OH : rot 120:sc= 0.254 USER MOD Single : A 60 ASN : amide:sc= -0.0652 X(o=-0.065,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 K(o=0,f=-0.59) USER MOD Single : A 63 LYS NZ :NH3+ 138:sc= 0.0548 (180deg=-0.21) USER MOD Single : A 65 SER OG : rot 77:sc= 1.32 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= -0.114 K(o=-0.11,f=-0.9) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -12.205 3.809 -4.897 1.00 9.67 N ATOM 2 CA MET A 1 -12.036 4.528 -3.615 1.00 10.38 C ATOM 3 C MET A 1 -10.756 5.266 -3.421 1.00 9.62 C ATOM 4 O MET A 1 -9.669 4.754 -3.685 1.00 9.62 O ATOM 5 CB MET A 1 -12.293 3.599 -2.417 1.00 13.77 C ATOM 6 CG MET A 1 -11.308 2.486 -2.053 1.00 16.29 C ATOM 7 SD MET A 1 -11.607 1.673 -0.454 1.00 17.17 S ATOM 8 CE MET A 1 -10.178 0.553 -0.472 1.00 16.11 C ATOM 0 H1 MET A 1 -13.179 3.452 -4.969 1.00 9.67 H new ATOM 0 H2 MET A 1 -12.015 4.458 -5.687 1.00 9.67 H new ATOM 0 H3 MET A 1 -11.540 3.011 -4.938 1.00 9.67 H new ATOM 0 HA MET A 1 -12.794 5.309 -3.671 1.00 10.38 H new ATOM 0 HB2 MET A 1 -12.395 4.234 -1.537 1.00 13.77 H new ATOM 0 HB3 MET A 1 -13.261 3.126 -2.583 1.00 13.77 H new ATOM 0 HG2 MET A 1 -11.335 1.729 -2.837 1.00 16.29 H new ATOM 0 HG3 MET A 1 -10.301 2.903 -2.047 1.00 16.29 H new ATOM 0 HE1 MET A 1 -10.320 -0.230 0.273 1.00 16.11 H new ATOM 0 HE2 MET A 1 -10.082 0.101 -1.459 1.00 16.11 H new ATOM 0 HE3 MET A 1 -9.273 1.114 -0.240 1.00 16.11 H new ATOM 20 N GLN A 2 -10.770 6.484 -2.850 1.00 9.27 N ATOM 21 CA GLN A 2 -9.572 7.175 -2.487 1.00 9.07 C ATOM 22 C GLN A 2 -9.086 6.640 -1.184 1.00 8.72 C ATOM 23 O GLN A 2 -9.843 6.570 -0.217 1.00 8.22 O ATOM 24 CB GLN A 2 -9.751 8.701 -2.423 1.00 14.46 C ATOM 25 CG GLN A 2 -10.030 9.346 -1.063 1.00 17.01 C ATOM 26 CD GLN A 2 -10.096 10.866 -1.071 1.00 20.10 C ATOM 27 OE1 GLN A 2 -9.143 11.497 -1.526 1.00 21.89 O ATOM 28 NE2 GLN A 2 -11.229 11.402 -0.542 1.00 19.49 N ATOM 0 H GLN A 2 -11.626 6.997 -2.637 1.00 9.27 H new ATOM 0 HA GLN A 2 -8.832 6.998 -3.267 1.00 9.07 H new ATOM 0 HB2 GLN A 2 -8.848 9.158 -2.828 1.00 14.46 H new ATOM 0 HB3 GLN A 2 -10.570 8.967 -3.091 1.00 14.46 H new ATOM 0 HG2 GLN A 2 -10.975 8.959 -0.682 1.00 17.01 H new ATOM 0 HG3 GLN A 2 -9.253 9.035 -0.365 1.00 17.01 H new ATOM 0 HE21 GLN A 2 -11.966 10.791 -0.189 1.00 19.49 H new ATOM 0 HE22 GLN A 2 -11.342 12.415 -0.498 1.00 19.49 H new ATOM 37 N ILE A 3 -7.818 6.222 -1.023 1.00 5.87 N ATOM 38 CA ILE A 3 -7.233 6.025 0.267 1.00 5.07 C ATOM 39 C ILE A 3 -6.020 6.890 0.236 1.00 4.01 C ATOM 40 O ILE A 3 -5.649 7.412 -0.815 1.00 4.61 O ATOM 41 CB ILE A 3 -6.960 4.590 0.609 1.00 6.55 C ATOM 42 CG1 ILE A 3 -5.948 4.075 -0.428 1.00 4.72 C ATOM 43 CG2 ILE A 3 -8.299 3.854 0.779 1.00 5.58 C ATOM 44 CD1 ILE A 3 -5.504 2.663 -0.049 1.00 10.83 C ATOM 0 H ILE A 3 -7.189 6.018 -1.800 1.00 5.87 H new ATOM 0 HA ILE A 3 -7.913 6.301 1.073 1.00 5.07 H new ATOM 0 HB ILE A 3 -6.480 4.416 1.572 1.00 6.55 H new ATOM 0 HG12 ILE A 3 -6.398 4.072 -1.421 1.00 4.72 H new ATOM 0 HG13 ILE A 3 -5.085 4.740 -0.471 1.00 4.72 H new ATOM 0 HG21 ILE A 3 -8.111 2.810 1.028 1.00 5.58 H new ATOM 0 HG22 ILE A 3 -8.871 4.321 1.581 1.00 5.58 H new ATOM 0 HG23 ILE A 3 -8.865 3.909 -0.151 1.00 5.58 H new ATOM 0 HD11 ILE A 3 -4.787 2.298 -0.784 1.00 10.83 H new ATOM 0 HD12 ILE A 3 -5.038 2.680 0.936 1.00 10.83 H new ATOM 0 HD13 ILE A 3 -6.371 2.002 -0.028 1.00 10.83 H new ATOM 56 N PHE A 4 -5.329 7.017 1.382 1.00 4.55 N ATOM 57 CA PHE A 4 -4.199 7.891 1.455 1.00 4.68 C ATOM 58 C PHE A 4 -3.041 7.133 2.008 1.00 5.30 C ATOM 59 O PHE A 4 -3.197 6.435 3.008 1.00 5.58 O ATOM 60 CB PHE A 4 -4.511 8.949 2.526 1.00 4.83 C ATOM 61 CG PHE A 4 -5.705 9.800 2.260 1.00 7.97 C ATOM 62 CD1 PHE A 4 -5.696 10.755 1.271 1.00 8.34 C ATOM 63 CD2 PHE A 4 -6.829 9.716 3.047 1.00 6.69 C ATOM 64 CE1 PHE A 4 -6.856 11.428 0.965 1.00 10.61 C ATOM 65 CE2 PHE A 4 -7.966 10.446 2.791 1.00 9.10 C ATOM 66 CZ PHE A 4 -8.003 11.294 1.710 1.00 8.90 C ATOM 0 H PHE A 4 -5.548 6.523 2.247 1.00 4.55 H new ATOM 0 HA PHE A 4 -3.990 8.309 0.470 1.00 4.68 H new ATOM 0 HB2 PHE A 4 -4.653 8.443 3.481 1.00 4.83 H new ATOM 0 HB3 PHE A 4 -3.642 9.597 2.635 1.00 4.83 H new ATOM 0 HD1 PHE A 4 -4.783 10.976 0.737 1.00 8.34 H new ATOM 0 HD2 PHE A 4 -6.819 9.052 3.898 1.00 6.69 H new ATOM 0 HE1 PHE A 4 -6.866 12.086 0.108 1.00 10.61 H new ATOM 0 HE2 PHE A 4 -8.827 10.353 3.437 1.00 9.10 H new ATOM 0 HZ PHE A 4 -8.902 11.836 1.455 1.00 8.90 H new ATOM 76 N VAL A 5 -1.850 7.308 1.407 1.00 4.44 N ATOM 77 CA VAL A 5 -0.676 6.691 1.942 1.00 3.87 C ATOM 78 C VAL A 5 0.207 7.791 2.422 1.00 4.93 C ATOM 79 O VAL A 5 0.679 8.692 1.731 1.00 6.84 O ATOM 80 CB VAL A 5 -0.097 5.855 0.840 1.00 2.99 C ATOM 81 CG1 VAL A 5 1.103 5.079 1.410 1.00 5.28 C ATOM 82 CG2 VAL A 5 -1.100 4.770 0.414 1.00 9.13 C ATOM 0 H VAL A 5 -1.701 7.866 0.566 1.00 4.44 H new ATOM 0 HA VAL A 5 -0.846 6.030 2.792 1.00 3.87 H new ATOM 0 HB VAL A 5 0.162 6.510 0.008 1.00 2.99 H new ATOM 0 HG11 VAL A 5 1.543 4.462 0.626 1.00 5.28 H new ATOM 0 HG12 VAL A 5 1.849 5.783 1.779 1.00 5.28 H new ATOM 0 HG13 VAL A 5 0.769 4.442 2.229 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.668 4.170 -0.387 1.00 9.13 H new ATOM 0 HG22 VAL A 5 -1.327 4.129 1.266 1.00 9.13 H new ATOM 0 HG23 VAL A 5 -2.017 5.241 0.060 1.00 9.13 H new ATOM 92 N LYS A 6 0.429 7.756 3.748 1.00 6.04 N ATOM 93 CA LYS A 6 1.353 8.689 4.314 1.00 6.12 C ATOM 94 C LYS A 6 2.706 8.083 4.460 1.00 6.57 C ATOM 95 O LYS A 6 2.843 6.944 4.904 1.00 5.76 O ATOM 96 CB LYS A 6 0.757 9.162 5.651 1.00 7.45 C ATOM 97 CG LYS A 6 1.639 10.141 6.428 1.00 11.12 C ATOM 98 CD LYS A 6 1.317 10.155 7.924 1.00 14.54 C ATOM 99 CE LYS A 6 2.105 9.169 8.788 1.00 18.84 C ATOM 100 NZ LYS A 6 1.709 9.371 10.200 1.00 20.55 N ATOM 0 H LYS A 6 -0.010 7.111 4.405 1.00 6.04 H new ATOM 0 HA LYS A 6 1.496 9.549 3.660 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.206 9.635 5.458 1.00 7.45 H new ATOM 0 HB3 LYS A 6 0.564 8.291 6.277 1.00 7.45 H new ATOM 0 HG2 LYS A 6 2.686 9.873 6.287 1.00 11.12 H new ATOM 0 HG3 LYS A 6 1.509 11.144 6.022 1.00 11.12 H new ATOM 0 HD2 LYS A 6 1.493 11.161 8.304 1.00 14.54 H new ATOM 0 HD3 LYS A 6 0.254 9.948 8.049 1.00 14.54 H new ATOM 0 HE2 LYS A 6 1.899 8.144 8.479 1.00 18.84 H new ATOM 0 HE3 LYS A 6 3.176 9.330 8.667 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 2.234 8.709 10.806 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 1.926 10.347 10.485 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 0.688 9.199 10.302 1.00 20.55 H new ATOM 114 N THR A 7 3.748 8.854 4.101 1.00 7.41 N ATOM 115 CA THR A 7 5.112 8.424 4.077 1.00 7.48 C ATOM 116 C THR A 7 5.777 8.643 5.392 1.00 8.75 C ATOM 117 O THR A 7 5.252 8.878 6.479 1.00 8.58 O ATOM 118 CB THR A 7 5.883 9.035 2.945 1.00 9.61 C ATOM 119 OG1 THR A 7 5.900 10.451 3.056 1.00 11.78 O ATOM 120 CG2 THR A 7 5.282 8.690 1.573 1.00 9.17 C ATOM 0 H THR A 7 3.633 9.826 3.813 1.00 7.41 H new ATOM 0 HA THR A 7 5.103 7.349 3.895 1.00 7.48 H new ATOM 0 HB THR A 7 6.890 8.623 3.012 1.00 9.61 H new ATOM 0 HG1 THR A 7 6.409 10.832 2.310 1.00 11.78 H new ATOM 0 HG21 THR A 7 5.877 9.156 0.788 1.00 9.17 H new ATOM 0 HG22 THR A 7 5.284 7.609 1.436 1.00 9.17 H new ATOM 0 HG23 THR A 7 4.258 9.060 1.521 1.00 9.17 H new ATOM 128 N LEU A 8 7.112 8.477 5.389 1.00 9.84 N ATOM 129 CA LEU A 8 7.905 8.579 6.574 1.00 14.15 C ATOM 130 C LEU A 8 8.174 10.008 6.902 1.00 17.37 C ATOM 131 O LEU A 8 7.998 10.331 8.076 1.00 17.01 O ATOM 132 CB LEU A 8 9.180 7.749 6.343 1.00 16.63 C ATOM 133 CG LEU A 8 10.104 7.697 7.572 1.00 18.88 C ATOM 134 CD1 LEU A 8 9.623 6.789 8.716 1.00 18.59 C ATOM 135 CD2 LEU A 8 11.504 7.244 7.124 1.00 19.31 C ATOM 0 H LEU A 8 7.650 8.268 4.548 1.00 9.84 H new ATOM 0 HA LEU A 8 7.384 8.180 7.444 1.00 14.15 H new ATOM 0 HB2 LEU A 8 8.898 6.733 6.066 1.00 16.63 H new ATOM 0 HB3 LEU A 8 9.730 8.168 5.501 1.00 16.63 H new ATOM 0 HG LEU A 8 10.108 8.707 7.983 1.00 18.88 H new ATOM 0 HD11 LEU A 8 10.343 6.822 9.534 1.00 18.59 H new ATOM 0 HD12 LEU A 8 8.653 7.136 9.072 1.00 18.59 H new ATOM 0 HD13 LEU A 8 9.532 5.765 8.354 1.00 18.59 H new ATOM 0 HD21 LEU A 8 12.167 7.204 7.988 1.00 19.31 H new ATOM 0 HD22 LEU A 8 11.439 6.255 6.670 1.00 19.31 H new ATOM 0 HD23 LEU A 8 11.900 7.952 6.396 1.00 19.31 H new ATOM 147 N THR A 9 8.530 10.845 5.912 1.00 18.33 N ATOM 148 CA THR A 9 8.603 12.271 5.991 1.00 19.24 C ATOM 149 C THR A 9 7.279 12.828 6.386 1.00 19.48 C ATOM 150 O THR A 9 7.113 13.387 7.469 1.00 23.14 O ATOM 151 CB THR A 9 9.076 12.901 4.715 1.00 18.97 C ATOM 152 OG1 THR A 9 8.759 12.141 3.558 1.00 20.24 O ATOM 153 CG2 THR A 9 10.593 13.015 4.939 1.00 19.70 C ATOM 0 H THR A 9 8.786 10.498 4.988 1.00 18.33 H new ATOM 0 HA THR A 9 9.345 12.512 6.752 1.00 19.24 H new ATOM 0 HB THR A 9 8.590 13.857 4.518 1.00 18.97 H new ATOM 0 HG1 THR A 9 9.092 12.604 2.761 1.00 20.24 H new ATOM 0 HG21 THR A 9 11.057 13.467 4.063 1.00 19.70 H new ATOM 0 HG22 THR A 9 10.786 13.637 5.813 1.00 19.70 H new ATOM 0 HG23 THR A 9 11.013 12.022 5.100 1.00 19.70 H new ATOM 161 N GLY A 10 6.221 12.637 5.579 1.00 19.43 N ATOM 162 CA GLY A 10 4.879 12.942 5.970 1.00 18.74 C ATOM 163 C GLY A 10 4.132 13.627 4.878 1.00 17.62 C ATOM 164 O GLY A 10 3.343 14.528 5.159 1.00 19.74 O ATOM 0 H GLY A 10 6.299 12.262 4.634 1.00 19.43 H new ATOM 0 HA2 GLY A 10 4.362 12.023 6.245 1.00 18.74 H new ATOM 0 HA3 GLY A 10 4.893 13.577 6.856 1.00 18.74 H new ATOM 168 N LYS A 11 4.395 13.077 3.679 1.00 13.56 N ATOM 169 CA LYS A 11 3.672 13.287 2.462 1.00 11.91 C ATOM 170 C LYS A 11 2.473 12.415 2.316 1.00 10.18 C ATOM 171 O LYS A 11 2.434 11.281 2.791 1.00 9.10 O ATOM 172 CB LYS A 11 4.615 12.935 1.299 1.00 13.43 C ATOM 173 CG LYS A 11 4.132 13.455 -0.056 1.00 16.69 C ATOM 174 CD LYS A 11 4.392 14.961 -0.142 1.00 17.92 C ATOM 175 CE LYS A 11 3.914 15.644 -1.425 1.00 20.81 C ATOM 176 NZ LYS A 11 4.733 15.107 -2.534 1.00 21.93 N ATOM 0 H LYS A 11 5.176 12.434 3.552 1.00 13.56 H new ATOM 0 HA LYS A 11 3.334 14.323 2.466 1.00 11.91 H new ATOM 0 HB2 LYS A 11 5.603 13.346 1.506 1.00 13.43 H new ATOM 0 HB3 LYS A 11 4.725 11.852 1.246 1.00 13.43 H new ATOM 0 HG2 LYS A 11 4.651 12.938 -0.863 1.00 16.69 H new ATOM 0 HG3 LYS A 11 3.068 13.250 -0.179 1.00 16.69 H new ATOM 0 HD2 LYS A 11 3.908 15.444 0.707 1.00 17.92 H new ATOM 0 HD3 LYS A 11 5.463 15.133 -0.038 1.00 17.92 H new ATOM 0 HE2 LYS A 11 2.856 15.445 -1.596 1.00 20.81 H new ATOM 0 HE3 LYS A 11 4.027 16.726 -1.351 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 4.534 15.642 -3.403 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 5.741 15.196 -2.296 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 4.500 14.105 -2.684 1.00 21.93 H new ATOM 190 N THR A 12 1.391 12.965 1.735 1.00 9.63 N ATOM 191 CA THR A 12 0.145 12.278 1.597 1.00 9.85 C ATOM 192 C THR A 12 -0.052 11.888 0.172 1.00 11.66 C ATOM 193 O THR A 12 -0.063 12.692 -0.758 1.00 12.33 O ATOM 194 CB THR A 12 -1.036 13.135 1.947 1.00 10.85 C ATOM 195 OG1 THR A 12 -0.935 13.723 3.235 1.00 10.91 O ATOM 196 CG2 THR A 12 -2.376 12.380 1.955 1.00 9.63 C ATOM 0 H THR A 12 1.383 13.910 1.352 1.00 9.63 H new ATOM 0 HA THR A 12 0.196 11.425 2.273 1.00 9.85 H new ATOM 0 HB THR A 12 -1.021 13.887 1.158 1.00 10.85 H new ATOM 0 HG1 THR A 12 -1.729 14.270 3.408 1.00 10.91 H new ATOM 0 HG21 THR A 12 -3.180 13.068 2.217 1.00 9.63 H new ATOM 0 HG22 THR A 12 -2.564 11.962 0.966 1.00 9.63 H new ATOM 0 HG23 THR A 12 -2.335 11.574 2.688 1.00 9.63 H new ATOM 204 N ILE A 13 -0.016 10.570 -0.091 1.00 10.42 N ATOM 205 CA ILE A 13 -0.085 10.069 -1.428 1.00 11.84 C ATOM 206 C ILE A 13 -1.439 9.510 -1.703 1.00 10.55 C ATOM 207 O ILE A 13 -1.899 8.542 -1.101 1.00 11.92 O ATOM 208 CB ILE A 13 0.996 9.081 -1.754 1.00 14.86 C ATOM 209 CG1 ILE A 13 2.350 9.669 -1.323 1.00 14.87 C ATOM 210 CG2 ILE A 13 0.854 8.535 -3.184 1.00 17.08 C ATOM 211 CD1 ILE A 13 3.549 8.724 -1.384 1.00 16.46 C ATOM 0 H ILE A 13 0.061 9.848 0.626 1.00 10.42 H new ATOM 0 HA ILE A 13 0.088 10.917 -2.090 1.00 11.84 H new ATOM 0 HB ILE A 13 0.905 8.162 -1.174 1.00 14.86 H new ATOM 0 HG12 ILE A 13 2.563 10.533 -1.952 1.00 14.87 H new ATOM 0 HG13 ILE A 13 2.254 10.035 -0.301 1.00 14.87 H new ATOM 0 HG21 ILE A 13 1.655 7.823 -3.383 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -0.110 8.036 -3.289 1.00 17.08 H new ATOM 0 HG23 ILE A 13 0.916 9.358 -3.896 1.00 17.08 H new ATOM 0 HD11 ILE A 13 4.445 9.252 -1.057 1.00 16.46 H new ATOM 0 HD12 ILE A 13 3.372 7.869 -0.731 1.00 16.46 H new ATOM 0 HD13 ILE A 13 3.686 8.376 -2.408 1.00 16.46 H new ATOM 223 N THR A 14 -2.212 10.222 -2.542 1.00 9.39 N ATOM 224 CA THR A 14 -3.577 9.898 -2.821 1.00 9.63 C ATOM 225 C THR A 14 -3.613 8.932 -3.954 1.00 11.20 C ATOM 226 O THR A 14 -3.124 9.199 -5.051 1.00 11.63 O ATOM 227 CB THR A 14 -4.450 11.078 -3.134 1.00 10.38 C ATOM 228 OG1 THR A 14 -4.576 11.835 -1.939 1.00 16.30 O ATOM 229 CG2 THR A 14 -5.861 10.599 -3.515 1.00 11.66 C ATOM 0 H THR A 14 -1.878 11.047 -3.041 1.00 9.39 H new ATOM 0 HA THR A 14 -3.988 9.468 -1.907 1.00 9.63 H new ATOM 0 HB THR A 14 -4.017 11.654 -3.952 1.00 10.38 H new ATOM 0 HG1 THR A 14 -4.927 11.263 -1.225 1.00 16.30 H new ATOM 0 HG21 THR A 14 -6.489 11.461 -3.741 1.00 11.66 H new ATOM 0 HG22 THR A 14 -5.802 9.953 -4.391 1.00 11.66 H new ATOM 0 HG23 THR A 14 -6.293 10.043 -2.683 1.00 11.66 H new ATOM 237 N LEU A 15 -4.241 7.770 -3.698 1.00 8.29 N ATOM 238 CA LEU A 15 -4.429 6.675 -4.598 1.00 9.03 C ATOM 239 C LEU A 15 -5.840 6.293 -4.887 1.00 8.59 C ATOM 240 O LEU A 15 -6.739 6.621 -4.113 1.00 7.79 O ATOM 241 CB LEU A 15 -3.808 5.377 -4.054 1.00 11.08 C ATOM 242 CG LEU A 15 -2.330 5.391 -3.629 1.00 15.79 C ATOM 243 CD1 LEU A 15 -2.073 3.976 -3.082 1.00 15.27 C ATOM 244 CD2 LEU A 15 -1.394 5.736 -4.799 1.00 15.88 C ATOM 0 H LEU A 15 -4.651 7.583 -2.783 1.00 8.29 H new ATOM 0 HA LEU A 15 -3.957 7.058 -5.503 1.00 9.03 H new ATOM 0 HB2 LEU A 15 -4.397 5.064 -3.192 1.00 11.08 H new ATOM 0 HB3 LEU A 15 -3.926 4.608 -4.818 1.00 11.08 H new ATOM 0 HG LEU A 15 -2.128 6.161 -2.884 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -1.037 3.895 -2.754 1.00 15.27 H new ATOM 0 HD12 LEU A 15 -2.737 3.786 -2.238 1.00 15.27 H new ATOM 0 HD13 LEU A 15 -2.263 3.243 -3.866 1.00 15.27 H new ATOM 0 HD21 LEU A 15 -0.361 5.734 -4.451 1.00 15.88 H new ATOM 0 HD22 LEU A 15 -1.512 4.995 -5.590 1.00 15.88 H new ATOM 0 HD23 LEU A 15 -1.644 6.724 -5.186 1.00 15.88 H new ATOM 256 N GLU A 16 -6.118 5.608 -6.011 1.00 11.04 N ATOM 257 CA GLU A 16 -7.414 5.134 -6.383 1.00 11.50 C ATOM 258 C GLU A 16 -7.513 3.659 -6.568 1.00 10.13 C ATOM 259 O GLU A 16 -7.285 3.033 -7.603 1.00 9.83 O ATOM 260 CB GLU A 16 -7.939 5.857 -7.635 1.00 17.22 C ATOM 261 CG GLU A 16 -9.303 5.461 -8.204 1.00 23.33 C ATOM 262 CD GLU A 16 -10.449 5.823 -7.269 1.00 26.99 C ATOM 263 OE1 GLU A 16 -10.540 6.990 -6.805 1.00 28.86 O ATOM 264 OE2 GLU A 16 -11.343 4.959 -7.064 1.00 28.90 O ATOM 0 H GLU A 16 -5.400 5.373 -6.696 1.00 11.04 H new ATOM 0 HA GLU A 16 -8.045 5.372 -5.526 1.00 11.50 H new ATOM 0 HB2 GLU A 16 -7.974 6.923 -7.409 1.00 17.22 H new ATOM 0 HB3 GLU A 16 -7.201 5.723 -8.426 1.00 17.22 H new ATOM 0 HG2 GLU A 16 -9.451 5.956 -9.164 1.00 23.33 H new ATOM 0 HG3 GLU A 16 -9.317 4.388 -8.393 1.00 23.33 H new ATOM 271 N VAL A 17 -7.829 2.997 -5.441 1.00 8.99 N ATOM 272 CA VAL A 17 -7.933 1.571 -5.447 1.00 8.85 C ATOM 273 C VAL A 17 -9.322 1.053 -5.302 1.00 8.04 C ATOM 274 O VAL A 17 -10.291 1.783 -5.098 1.00 8.99 O ATOM 275 CB VAL A 17 -7.136 1.136 -4.252 1.00 9.78 C ATOM 276 CG1 VAL A 17 -5.700 1.641 -4.474 1.00 12.05 C ATOM 277 CG2 VAL A 17 -7.618 1.754 -2.929 1.00 10.54 C ATOM 0 H VAL A 17 -8.010 3.439 -4.540 1.00 8.99 H new ATOM 0 HA VAL A 17 -7.582 1.187 -6.405 1.00 8.85 H new ATOM 0 HB VAL A 17 -7.230 0.053 -4.167 1.00 9.78 H new ATOM 0 HG11 VAL A 17 -5.077 1.349 -3.629 1.00 12.05 H new ATOM 0 HG12 VAL A 17 -5.298 1.205 -5.389 1.00 12.05 H new ATOM 0 HG13 VAL A 17 -5.706 2.727 -4.562 1.00 12.05 H new ATOM 0 HG21 VAL A 17 -6.995 1.394 -2.111 1.00 10.54 H new ATOM 0 HG22 VAL A 17 -7.547 2.840 -2.988 1.00 10.54 H new ATOM 0 HG23 VAL A 17 -8.654 1.467 -2.749 1.00 10.54 H new ATOM 287 N GLU A 18 -9.501 -0.240 -5.626 1.00 7.29 N ATOM 288 CA GLU A 18 -10.747 -0.828 -5.244 1.00 7.08 C ATOM 289 C GLU A 18 -10.493 -1.568 -3.976 1.00 6.45 C ATOM 290 O GLU A 18 -9.343 -1.804 -3.608 1.00 5.28 O ATOM 291 CB GLU A 18 -11.193 -1.824 -6.328 1.00 10.28 C ATOM 292 CG GLU A 18 -11.568 -1.188 -7.668 1.00 12.65 C ATOM 293 CD GLU A 18 -12.732 -0.212 -7.582 1.00 14.15 C ATOM 294 OE1 GLU A 18 -13.701 -0.365 -6.791 1.00 14.33 O ATOM 295 OE2 GLU A 18 -12.624 0.611 -8.530 1.00 18.17 O ATOM 0 H GLU A 18 -8.839 -0.842 -6.116 1.00 7.29 H new ATOM 0 HA GLU A 18 -11.522 -0.072 -5.119 1.00 7.08 H new ATOM 0 HB2 GLU A 18 -10.390 -2.542 -6.495 1.00 10.28 H new ATOM 0 HB3 GLU A 18 -12.050 -2.385 -5.956 1.00 10.28 H new ATOM 0 HG2 GLU A 18 -10.698 -0.667 -8.068 1.00 12.65 H new ATOM 0 HG3 GLU A 18 -11.820 -1.977 -8.376 1.00 12.65 H new ATOM 302 N PRO A 19 -11.437 -1.899 -3.145 1.00 7.24 N ATOM 303 CA PRO A 19 -11.140 -2.705 -1.997 1.00 7.07 C ATOM 304 C PRO A 19 -10.894 -4.115 -2.412 1.00 6.65 C ATOM 305 O PRO A 19 -10.326 -4.863 -1.617 1.00 6.37 O ATOM 306 CB PRO A 19 -12.359 -2.516 -1.096 1.00 7.61 C ATOM 307 CG PRO A 19 -13.508 -2.352 -2.104 1.00 8.16 C ATOM 308 CD PRO A 19 -12.837 -1.510 -3.201 1.00 7.49 C ATOM 0 HA PRO A 19 -10.230 -2.423 -1.467 1.00 7.07 H new ATOM 0 HB2 PRO A 19 -12.515 -3.374 -0.442 1.00 7.61 H new ATOM 0 HB3 PRO A 19 -12.256 -1.641 -0.455 1.00 7.61 H new ATOM 0 HG2 PRO A 19 -13.862 -3.311 -2.482 1.00 8.16 H new ATOM 0 HG3 PRO A 19 -14.368 -1.845 -1.666 1.00 8.16 H new ATOM 0 HD2 PRO A 19 -13.268 -1.716 -4.181 1.00 7.49 H new ATOM 0 HD3 PRO A 19 -12.961 -0.443 -3.016 1.00 7.49 H new ATOM 316 N SER A 20 -11.343 -4.443 -3.636 1.00 6.80 N ATOM 317 CA SER A 20 -11.006 -5.591 -4.419 1.00 6.28 C ATOM 318 C SER A 20 -9.566 -5.750 -4.767 1.00 8.45 C ATOM 319 O SER A 20 -9.168 -6.830 -5.200 1.00 7.26 O ATOM 320 CB SER A 20 -11.722 -5.623 -5.780 1.00 8.57 C ATOM 321 OG SER A 20 -13.112 -5.835 -5.582 1.00 11.13 O ATOM 0 H SER A 20 -12.008 -3.843 -4.124 1.00 6.80 H new ATOM 0 HA SER A 20 -11.319 -6.388 -3.745 1.00 6.28 H new ATOM 0 HB2 SER A 20 -11.559 -4.685 -6.310 1.00 8.57 H new ATOM 0 HB3 SER A 20 -11.308 -6.417 -6.402 1.00 8.57 H new ATOM 0 HG SER A 20 -13.567 -5.853 -6.450 1.00 11.13 H new ATOM 327 N ASP A 21 -8.713 -4.710 -4.731 1.00 7.50 N ATOM 328 CA ASP A 21 -7.303 -4.763 -4.965 1.00 7.70 C ATOM 329 C ASP A 21 -6.576 -5.426 -3.846 1.00 7.08 C ATOM 330 O ASP A 21 -6.917 -5.413 -2.664 1.00 8.11 O ATOM 331 CB ASP A 21 -6.654 -3.400 -5.255 1.00 11.00 C ATOM 332 CG ASP A 21 -7.195 -2.985 -6.615 1.00 15.32 C ATOM 333 OD1 ASP A 21 -6.934 -3.798 -7.541 1.00 14.36 O ATOM 334 OD2 ASP A 21 -7.759 -1.872 -6.792 1.00 18.03 O ATOM 0 H ASP A 21 -9.034 -3.764 -4.523 1.00 7.50 H new ATOM 0 HA ASP A 21 -7.208 -5.361 -5.871 1.00 7.70 H new ATOM 0 HB2 ASP A 21 -6.912 -2.669 -4.488 1.00 11.00 H new ATOM 0 HB3 ASP A 21 -5.567 -3.476 -5.270 1.00 11.00 H new ATOM 339 N THR A 22 -5.533 -6.218 -4.152 1.00 5.37 N ATOM 340 CA THR A 22 -4.570 -6.723 -3.223 1.00 6.01 C ATOM 341 C THR A 22 -3.583 -5.640 -2.951 1.00 8.01 C ATOM 342 O THR A 22 -3.586 -4.618 -3.637 1.00 8.11 O ATOM 343 CB THR A 22 -3.847 -7.920 -3.766 1.00 8.92 C ATOM 344 OG1 THR A 22 -3.223 -7.716 -5.025 1.00 10.22 O ATOM 345 CG2 THR A 22 -4.959 -8.977 -3.882 1.00 9.65 C ATOM 0 H THR A 22 -5.351 -6.524 -5.108 1.00 5.37 H new ATOM 0 HA THR A 22 -5.086 -7.032 -2.314 1.00 6.01 H new ATOM 0 HB THR A 22 -3.017 -8.196 -3.115 1.00 8.92 H new ATOM 0 HG1 THR A 22 -2.775 -8.541 -5.305 1.00 10.22 H new ATOM 0 HG21 THR A 22 -4.540 -9.904 -4.273 1.00 9.65 H new ATOM 0 HG22 THR A 22 -5.391 -9.161 -2.898 1.00 9.65 H new ATOM 0 HG23 THR A 22 -5.735 -8.616 -4.557 1.00 9.65 H new ATOM 353 N ILE A 23 -2.784 -5.824 -1.886 1.00 8.32 N ATOM 354 CA ILE A 23 -1.733 -4.958 -1.449 1.00 9.92 C ATOM 355 C ILE A 23 -0.656 -4.962 -2.479 1.00 10.01 C ATOM 356 O ILE A 23 0.118 -4.008 -2.529 1.00 8.71 O ATOM 357 CB ILE A 23 -1.384 -5.382 -0.053 1.00 10.78 C ATOM 358 CG1 ILE A 23 -2.591 -5.347 0.899 1.00 11.38 C ATOM 359 CG2 ILE A 23 -0.151 -4.611 0.448 1.00 10.90 C ATOM 360 CD1 ILE A 23 -3.525 -4.139 0.855 1.00 12.30 C ATOM 0 H ILE A 23 -2.881 -6.642 -1.284 1.00 8.32 H new ATOM 0 HA ILE A 23 -1.994 -3.903 -1.371 1.00 9.92 H new ATOM 0 HB ILE A 23 -1.102 -6.435 -0.072 1.00 10.78 H new ATOM 0 HG12 ILE A 23 -3.191 -6.236 0.705 1.00 11.38 H new ATOM 0 HG13 ILE A 23 -2.212 -5.435 1.917 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.090 -4.930 1.462 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.696 -4.814 -0.207 1.00 10.90 H new ATOM 0 HG23 ILE A 23 -0.364 -3.542 0.444 1.00 10.90 H new ATOM 0 HD11 ILE A 23 -4.323 -4.269 1.586 1.00 12.30 H new ATOM 0 HD12 ILE A 23 -2.962 -3.235 1.089 1.00 12.30 H new ATOM 0 HD13 ILE A 23 -3.957 -4.049 -0.142 1.00 12.30 H new ATOM 372 N GLU A 24 -0.543 -6.028 -3.291 1.00 9.54 N ATOM 373 CA GLU A 24 0.397 -6.012 -4.369 1.00 11.81 C ATOM 374 C GLU A 24 -0.025 -4.975 -5.352 1.00 11.14 C ATOM 375 O GLU A 24 0.842 -4.260 -5.850 1.00 10.62 O ATOM 376 CB GLU A 24 0.206 -7.381 -5.043 1.00 19.24 C ATOM 377 CG GLU A 24 1.290 -7.616 -6.098 1.00 27.76 C ATOM 378 CD GLU A 24 1.109 -8.918 -6.865 1.00 32.92 C ATOM 379 OE1 GLU A 24 1.197 -10.022 -6.264 1.00 36.51 O ATOM 380 OE2 GLU A 24 1.016 -8.910 -8.122 1.00 34.80 O ATOM 0 H GLU A 24 -1.090 -6.885 -3.205 1.00 9.54 H new ATOM 0 HA GLU A 24 1.417 -5.815 -4.039 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.244 -8.171 -4.293 1.00 19.24 H new ATOM 0 HB3 GLU A 24 -0.779 -7.430 -5.508 1.00 19.24 H new ATOM 0 HG2 GLU A 24 1.289 -6.784 -6.802 1.00 27.76 H new ATOM 0 HG3 GLU A 24 2.266 -7.621 -5.612 1.00 27.76 H new ATOM 387 N ASN A 25 -1.317 -4.785 -5.674 1.00 9.43 N ATOM 388 CA ASN A 25 -1.726 -3.778 -6.603 1.00 10.96 C ATOM 389 C ASN A 25 -1.623 -2.386 -6.081 1.00 9.68 C ATOM 390 O ASN A 25 -1.518 -1.417 -6.832 1.00 9.33 O ATOM 391 CB ASN A 25 -3.205 -4.029 -6.942 1.00 16.78 C ATOM 392 CG ASN A 25 -3.251 -5.175 -7.942 1.00 22.31 C ATOM 393 OD1 ASN A 25 -2.197 -5.614 -8.398 1.00 25.66 O ATOM 394 ND2 ASN A 25 -4.471 -5.390 -8.504 1.00 24.70 N ATOM 0 H ASN A 25 -2.084 -5.334 -5.287 1.00 9.43 H new ATOM 0 HA ASN A 25 -1.058 -3.851 -7.461 1.00 10.96 H new ATOM 0 HB2 ASN A 25 -3.768 -4.280 -6.043 1.00 16.78 H new ATOM 0 HB3 ASN A 25 -3.660 -3.133 -7.363 1.00 16.78 H new ATOM 0 HD21 ASN A 25 -4.549 -5.945 -9.356 1.00 24.70 H new ATOM 0 HD22 ASN A 25 -5.307 -4.996 -8.073 1.00 24.70 H new ATOM 401 N VAL A 26 -1.660 -2.166 -4.755 1.00 6.52 N ATOM 402 CA VAL A 26 -1.469 -0.879 -4.163 1.00 5.53 C ATOM 403 C VAL A 26 -0.039 -0.465 -4.244 1.00 4.42 C ATOM 404 O VAL A 26 0.271 0.631 -4.707 1.00 3.40 O ATOM 405 CB VAL A 26 -1.938 -0.755 -2.744 1.00 3.86 C ATOM 406 CG1 VAL A 26 -1.941 0.696 -2.232 1.00 7.25 C ATOM 407 CG2 VAL A 26 -3.315 -1.420 -2.579 1.00 8.12 C ATOM 0 H VAL A 26 -1.828 -2.906 -4.074 1.00 6.52 H new ATOM 0 HA VAL A 26 -2.101 -0.214 -4.752 1.00 5.53 H new ATOM 0 HB VAL A 26 -1.217 -1.283 -2.120 1.00 3.86 H new ATOM 0 HG11 VAL A 26 -2.290 0.717 -1.200 1.00 7.25 H new ATOM 0 HG12 VAL A 26 -0.930 1.101 -2.281 1.00 7.25 H new ATOM 0 HG13 VAL A 26 -2.604 1.299 -2.852 1.00 7.25 H new ATOM 0 HG21 VAL A 26 -3.644 -1.323 -1.544 1.00 8.12 H new ATOM 0 HG22 VAL A 26 -4.035 -0.933 -3.236 1.00 8.12 H new ATOM 0 HG23 VAL A 26 -3.243 -2.476 -2.839 1.00 8.12 H new ATOM 417 N LYS A 27 0.843 -1.443 -3.971 1.00 2.64 N ATOM 418 CA LYS A 27 2.222 -1.327 -4.333 1.00 4.14 C ATOM 419 C LYS A 27 2.537 -0.969 -5.745 1.00 5.58 C ATOM 420 O LYS A 27 3.409 -0.150 -6.033 1.00 4.11 O ATOM 421 CB LYS A 27 3.150 -2.490 -3.944 1.00 3.97 C ATOM 422 CG LYS A 27 3.331 -2.744 -2.446 1.00 7.45 C ATOM 423 CD LYS A 27 4.023 -4.086 -2.195 1.00 9.02 C ATOM 424 CE LYS A 27 4.188 -4.385 -0.704 1.00 12.90 C ATOM 425 NZ LYS A 27 4.824 -5.681 -0.381 1.00 15.47 N ATOM 0 H LYS A 27 0.601 -2.315 -3.499 1.00 2.64 H new ATOM 0 HA LYS A 27 2.437 -0.468 -3.698 1.00 4.14 H new ATOM 0 HB2 LYS A 27 2.765 -3.402 -4.401 1.00 3.97 H new ATOM 0 HB3 LYS A 27 4.132 -2.304 -4.380 1.00 3.97 H new ATOM 0 HG2 LYS A 27 3.920 -1.939 -2.006 1.00 7.45 H new ATOM 0 HG3 LYS A 27 2.359 -2.734 -1.952 1.00 7.45 H new ATOM 0 HD2 LYS A 27 3.444 -4.883 -2.661 1.00 9.02 H new ATOM 0 HD3 LYS A 27 5.003 -4.082 -2.673 1.00 9.02 H new ATOM 0 HE2 LYS A 27 4.780 -3.588 -0.255 1.00 12.90 H new ATOM 0 HE3 LYS A 27 3.205 -4.356 -0.234 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 4.485 -6.013 0.545 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 4.578 -6.380 -1.111 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 5.857 -5.563 -0.350 1.00 15.47 H new ATOM 439 N ALA A 28 1.744 -1.486 -6.700 1.00 6.61 N ATOM 440 CA ALA A 28 1.991 -1.255 -8.089 1.00 7.74 C ATOM 441 C ALA A 28 1.600 0.128 -8.485 1.00 9.17 C ATOM 442 O ALA A 28 2.268 0.801 -9.268 1.00 11.45 O ATOM 443 CB ALA A 28 1.313 -2.282 -9.012 1.00 7.68 C ATOM 0 H ALA A 28 0.928 -2.067 -6.509 1.00 6.61 H new ATOM 0 HA ALA A 28 3.066 -1.376 -8.219 1.00 7.74 H new ATOM 0 HB1 ALA A 28 1.543 -2.045 -10.051 1.00 7.68 H new ATOM 0 HB2 ALA A 28 1.681 -3.281 -8.777 1.00 7.68 H new ATOM 0 HB3 ALA A 28 0.234 -2.248 -8.863 1.00 7.68 H new ATOM 449 N LYS A 29 0.514 0.643 -7.881 1.00 8.96 N ATOM 450 CA LYS A 29 -0.042 1.956 -7.989 1.00 7.90 C ATOM 451 C LYS A 29 0.900 3.042 -7.599 1.00 6.92 C ATOM 452 O LYS A 29 1.220 3.969 -8.342 1.00 6.87 O ATOM 453 CB LYS A 29 -1.374 2.088 -7.231 1.00 10.28 C ATOM 454 CG LYS A 29 -2.188 3.288 -7.718 1.00 14.94 C ATOM 455 CD LYS A 29 -2.827 3.192 -9.105 1.00 19.69 C ATOM 456 CE LYS A 29 -4.328 2.909 -9.186 1.00 22.63 C ATOM 457 NZ LYS A 29 -4.809 3.207 -10.553 1.00 24.98 N ATOM 0 H LYS A 29 -0.036 0.068 -7.243 1.00 8.96 H new ATOM 0 HA LYS A 29 -0.241 2.088 -9.052 1.00 7.90 H new ATOM 0 HB2 LYS A 29 -1.958 1.176 -7.360 1.00 10.28 H new ATOM 0 HB3 LYS A 29 -1.176 2.192 -6.164 1.00 10.28 H new ATOM 0 HG2 LYS A 29 -2.982 3.472 -6.994 1.00 14.94 H new ATOM 0 HG3 LYS A 29 -1.537 4.162 -7.707 1.00 14.94 H new ATOM 0 HD2 LYS A 29 -2.635 4.130 -9.627 1.00 19.69 H new ATOM 0 HD3 LYS A 29 -2.309 2.408 -9.658 1.00 19.69 H new ATOM 0 HE2 LYS A 29 -4.527 1.867 -8.937 1.00 22.63 H new ATOM 0 HE3 LYS A 29 -4.864 3.518 -8.459 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 -5.830 3.016 -10.611 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 -4.631 4.208 -10.773 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 -4.305 2.607 -11.237 1.00 24.98 H new ATOM 471 N ILE A 30 1.525 2.817 -6.430 1.00 4.57 N ATOM 472 CA ILE A 30 2.538 3.694 -5.931 1.00 5.58 C ATOM 473 C ILE A 30 3.756 3.567 -6.780 1.00 7.26 C ATOM 474 O ILE A 30 4.373 4.602 -7.025 1.00 9.46 O ATOM 475 CB ILE A 30 2.828 3.195 -4.546 1.00 5.36 C ATOM 476 CG1 ILE A 30 1.706 3.533 -3.550 1.00 2.94 C ATOM 477 CG2 ILE A 30 4.142 3.816 -4.043 1.00 2.78 C ATOM 478 CD1 ILE A 30 1.703 2.745 -2.241 1.00 2.00 C ATOM 0 H ILE A 30 1.326 2.020 -5.825 1.00 4.57 H new ATOM 0 HA ILE A 30 2.231 4.740 -5.935 1.00 5.58 H new ATOM 0 HB ILE A 30 2.906 2.109 -4.605 1.00 5.36 H new ATOM 0 HG12 ILE A 30 1.770 4.594 -3.310 1.00 2.94 H new ATOM 0 HG13 ILE A 30 0.749 3.375 -4.047 1.00 2.94 H new ATOM 0 HG21 ILE A 30 4.354 3.454 -3.037 1.00 2.78 H new ATOM 0 HG22 ILE A 30 4.957 3.533 -4.709 1.00 2.78 H new ATOM 0 HG23 ILE A 30 4.048 4.902 -4.026 1.00 2.78 H new ATOM 0 HD11 ILE A 30 0.867 3.071 -1.622 1.00 2.00 H new ATOM 0 HD12 ILE A 30 1.601 1.681 -2.457 1.00 2.00 H new ATOM 0 HD13 ILE A 30 2.638 2.920 -1.709 1.00 2.00 H new ATOM 490 N GLN A 31 4.118 2.400 -7.342 1.00 7.06 N ATOM 491 CA GLN A 31 5.208 2.367 -8.267 1.00 8.67 C ATOM 492 C GLN A 31 4.926 3.231 -9.448 1.00 10.90 C ATOM 493 O GLN A 31 5.772 3.984 -9.926 1.00 9.63 O ATOM 494 CB GLN A 31 5.536 0.948 -8.761 1.00 9.12 C ATOM 495 CG GLN A 31 6.792 0.778 -9.618 1.00 10.76 C ATOM 496 CD GLN A 31 7.401 -0.601 -9.834 1.00 13.78 C ATOM 497 OE1 GLN A 31 8.599 -0.801 -9.642 1.00 14.48 O ATOM 498 NE2 GLN A 31 6.531 -1.524 -10.326 1.00 14.76 N ATOM 0 H GLN A 31 3.670 1.501 -7.163 1.00 7.06 H new ATOM 0 HA GLN A 31 6.073 2.742 -7.720 1.00 8.67 H new ATOM 0 HB2 GLN A 31 5.632 0.301 -7.889 1.00 9.12 H new ATOM 0 HB3 GLN A 31 4.684 0.585 -9.335 1.00 9.12 H new ATOM 0 HG2 GLN A 31 6.567 1.188 -10.603 1.00 10.76 H new ATOM 0 HG3 GLN A 31 7.567 1.407 -9.180 1.00 10.76 H new ATOM 0 HE21 GLN A 31 5.549 -1.280 -10.457 1.00 14.76 H new ATOM 0 HE22 GLN A 31 6.861 -2.460 -10.564 1.00 14.76 H new ATOM 507 N ASP A 32 3.720 3.124 -10.034 1.00 10.93 N ATOM 508 CA ASP A 32 3.330 3.847 -11.205 1.00 14.01 C ATOM 509 C ASP A 32 3.477 5.316 -11.008 1.00 14.04 C ATOM 510 O ASP A 32 4.105 6.024 -11.794 1.00 13.39 O ATOM 511 CB ASP A 32 1.929 3.349 -11.597 1.00 18.01 C ATOM 512 CG ASP A 32 1.631 3.541 -13.077 1.00 24.33 C ATOM 513 OD1 ASP A 32 1.411 4.737 -13.406 1.00 25.17 O ATOM 514 OD2 ASP A 32 1.619 2.562 -13.871 1.00 26.29 O ATOM 0 H ASP A 32 2.988 2.510 -9.678 1.00 10.93 H new ATOM 0 HA ASP A 32 3.988 3.656 -12.053 1.00 14.01 H new ATOM 0 HB2 ASP A 32 1.840 2.292 -11.347 1.00 18.01 H new ATOM 0 HB3 ASP A 32 1.181 3.880 -11.008 1.00 18.01 H new ATOM 519 N LYS A 33 2.794 5.896 -10.005 1.00 14.22 N ATOM 520 CA LYS A 33 2.529 7.261 -9.672 1.00 14.00 C ATOM 521 C LYS A 33 3.730 7.916 -9.080 1.00 12.37 C ATOM 522 O LYS A 33 4.225 8.885 -9.653 1.00 12.17 O ATOM 523 CB LYS A 33 1.351 7.418 -8.696 1.00 18.62 C ATOM 524 CG LYS A 33 0.930 8.855 -8.380 1.00 24.00 C ATOM 525 CD LYS A 33 -0.416 8.951 -7.661 1.00 27.61 C ATOM 526 CE LYS A 33 -0.774 10.416 -7.403 1.00 27.64 C ATOM 527 NZ LYS A 33 -2.234 10.575 -7.220 1.00 30.06 N ATOM 0 H LYS A 33 2.354 5.292 -9.311 1.00 14.22 H new ATOM 0 HA LYS A 33 2.264 7.747 -10.611 1.00 14.00 H new ATOM 0 HB2 LYS A 33 0.491 6.890 -9.108 1.00 18.62 H new ATOM 0 HB3 LYS A 33 1.611 6.922 -7.761 1.00 18.62 H new ATOM 0 HG2 LYS A 33 1.697 9.323 -7.763 1.00 24.00 H new ATOM 0 HG3 LYS A 33 0.878 9.423 -9.309 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -1.193 8.480 -8.263 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -0.372 8.408 -6.717 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.251 10.772 -6.516 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.439 11.030 -8.239 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -2.480 11.585 -7.250 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -2.736 10.074 -7.981 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -2.514 10.178 -6.301 1.00 30.06 H new ATOM 541 N GLU A 34 4.353 7.409 -8.001 1.00 10.11 N ATOM 542 CA GLU A 34 5.494 8.019 -7.393 1.00 10.07 C ATOM 543 C GLU A 34 6.811 7.585 -7.936 1.00 9.32 C ATOM 544 O GLU A 34 7.811 8.302 -7.941 1.00 11.61 O ATOM 545 CB GLU A 34 5.532 7.868 -5.863 1.00 14.77 C ATOM 546 CG GLU A 34 4.399 8.618 -5.159 1.00 18.75 C ATOM 547 CD GLU A 34 4.634 10.121 -5.216 1.00 22.28 C ATOM 548 OE1 GLU A 34 5.468 10.709 -4.477 1.00 21.95 O ATOM 549 OE2 GLU A 34 3.938 10.736 -6.068 1.00 25.19 O ATOM 0 H GLU A 34 4.054 6.550 -7.539 1.00 10.11 H new ATOM 0 HA GLU A 34 5.352 9.067 -7.656 1.00 10.07 H new ATOM 0 HB2 GLU A 34 5.474 6.810 -5.606 1.00 14.77 H new ATOM 0 HB3 GLU A 34 6.489 8.234 -5.491 1.00 14.77 H new ATOM 0 HG2 GLU A 34 3.447 8.375 -5.631 1.00 18.75 H new ATOM 0 HG3 GLU A 34 4.332 8.294 -4.120 1.00 18.75 H new ATOM 556 N GLY A 35 6.909 6.323 -8.389 1.00 7.22 N ATOM 557 CA GLY A 35 8.144 5.848 -8.932 1.00 6.29 C ATOM 558 C GLY A 35 8.968 4.838 -8.211 1.00 6.93 C ATOM 559 O GLY A 35 10.138 4.551 -8.461 1.00 7.41 O ATOM 0 H GLY A 35 6.149 5.642 -8.381 1.00 7.22 H new ATOM 0 HA2 GLY A 35 7.920 5.433 -9.915 1.00 6.29 H new ATOM 0 HA3 GLY A 35 8.778 6.720 -9.091 1.00 6.29 H new ATOM 563 N ILE A 36 8.363 4.245 -7.167 1.00 5.86 N ATOM 564 CA ILE A 36 9.221 3.753 -6.133 1.00 6.07 C ATOM 565 C ILE A 36 9.105 2.276 -6.295 1.00 6.36 C ATOM 566 O ILE A 36 7.979 1.834 -6.518 1.00 6.18 O ATOM 567 CB ILE A 36 8.559 4.043 -4.818 1.00 7.47 C ATOM 568 CG1 ILE A 36 8.615 5.551 -4.520 1.00 8.52 C ATOM 569 CG2 ILE A 36 9.280 3.343 -3.654 1.00 7.36 C ATOM 570 CD1 ILE A 36 7.684 5.910 -3.363 1.00 9.49 C ATOM 0 H ILE A 36 7.360 4.111 -7.039 1.00 5.86 H new ATOM 0 HA ILE A 36 10.230 4.163 -6.174 1.00 6.07 H new ATOM 0 HB ILE A 36 7.533 3.683 -4.899 1.00 7.47 H new ATOM 0 HG12 ILE A 36 9.637 5.840 -4.274 1.00 8.52 H new ATOM 0 HG13 ILE A 36 8.330 6.113 -5.410 1.00 8.52 H new ATOM 0 HG21 ILE A 36 8.772 3.576 -2.718 1.00 7.36 H new ATOM 0 HG22 ILE A 36 9.268 2.265 -3.814 1.00 7.36 H new ATOM 0 HG23 ILE A 36 10.312 3.691 -3.603 1.00 7.36 H new ATOM 0 HD11 ILE A 36 7.740 6.981 -3.170 1.00 9.49 H new ATOM 0 HD12 ILE A 36 6.660 5.641 -3.623 1.00 9.49 H new ATOM 0 HD13 ILE A 36 7.987 5.364 -2.470 1.00 9.49 H new ATOM 582 N PRO A 37 10.102 1.442 -6.277 1.00 8.65 N ATOM 583 CA PRO A 37 9.965 0.023 -6.427 1.00 9.18 C ATOM 584 C PRO A 37 9.160 -0.702 -5.404 1.00 9.85 C ATOM 585 O PRO A 37 9.099 -0.148 -4.307 1.00 8.51 O ATOM 586 CB PRO A 37 11.382 -0.539 -6.348 1.00 11.42 C ATOM 587 CG PRO A 37 12.216 0.668 -5.890 1.00 9.27 C ATOM 588 CD PRO A 37 11.471 1.927 -6.362 1.00 8.33 C ATOM 0 HA PRO A 37 9.428 -0.127 -7.363 1.00 9.18 H new ATOM 0 HB2 PRO A 37 11.448 -1.365 -5.640 1.00 11.42 H new ATOM 0 HB3 PRO A 37 11.719 -0.918 -7.313 1.00 11.42 H new ATOM 0 HG2 PRO A 37 12.330 0.670 -4.806 1.00 9.27 H new ATOM 0 HG3 PRO A 37 13.218 0.629 -6.316 1.00 9.27 H new ATOM 0 HD2 PRO A 37 11.652 2.787 -5.717 1.00 8.33 H new ATOM 0 HD3 PRO A 37 11.748 2.223 -7.374 1.00 8.33 H new ATOM 596 N PRO A 38 8.578 -1.858 -5.520 1.00 8.71 N ATOM 597 CA PRO A 38 7.840 -2.404 -4.417 1.00 9.08 C ATOM 598 C PRO A 38 8.605 -3.040 -3.308 1.00 9.28 C ATOM 599 O PRO A 38 8.128 -3.259 -2.195 1.00 6.50 O ATOM 600 CB PRO A 38 7.043 -3.527 -5.076 1.00 10.31 C ATOM 601 CG PRO A 38 6.737 -2.909 -6.450 1.00 10.81 C ATOM 602 CD PRO A 38 8.147 -2.406 -6.797 1.00 12.00 C ATOM 0 HA PRO A 38 7.308 -1.582 -3.938 1.00 9.08 H new ATOM 0 HB2 PRO A 38 7.620 -4.448 -5.158 1.00 10.31 H new ATOM 0 HB3 PRO A 38 6.136 -3.768 -4.522 1.00 10.31 H new ATOM 0 HG2 PRO A 38 6.360 -3.639 -7.167 1.00 10.81 H new ATOM 0 HG3 PRO A 38 6.003 -2.105 -6.398 1.00 10.81 H new ATOM 0 HD2 PRO A 38 8.798 -3.211 -7.139 1.00 12.00 H new ATOM 0 HD3 PRO A 38 8.132 -1.652 -7.584 1.00 12.00 H new ATOM 610 N ASP A 39 9.895 -3.280 -3.601 1.00 11.20 N ATOM 611 CA ASP A 39 10.770 -3.912 -2.664 1.00 14.96 C ATOM 612 C ASP A 39 11.087 -3.101 -1.455 1.00 13.99 C ATOM 613 O ASP A 39 11.512 -3.629 -0.429 1.00 13.75 O ATOM 614 CB ASP A 39 12.155 -4.294 -3.213 1.00 24.16 C ATOM 615 CG ASP A 39 12.042 -4.827 -4.634 1.00 31.06 C ATOM 616 OD1 ASP A 39 11.534 -5.956 -4.870 1.00 35.55 O ATOM 617 OD2 ASP A 39 12.521 -4.161 -5.591 1.00 34.22 O ATOM 0 H ASP A 39 10.333 -3.036 -4.489 1.00 11.20 H new ATOM 0 HA ASP A 39 10.173 -4.792 -2.424 1.00 14.96 H new ATOM 0 HB2 ASP A 39 12.811 -3.424 -3.197 1.00 24.16 H new ATOM 0 HB3 ASP A 39 12.611 -5.048 -2.571 1.00 24.16 H new ATOM 622 N GLN A 40 10.840 -1.782 -1.551 1.00 11.60 N ATOM 623 CA GLN A 40 11.030 -0.825 -0.505 1.00 10.76 C ATOM 624 C GLN A 40 9.831 -0.743 0.376 1.00 8.01 C ATOM 625 O GLN A 40 9.833 -0.237 1.497 1.00 8.96 O ATOM 626 CB GLN A 40 11.341 0.581 -1.045 1.00 11.14 C ATOM 627 CG GLN A 40 12.662 0.599 -1.818 1.00 14.85 C ATOM 628 CD GLN A 40 13.120 2.034 -2.039 1.00 16.11 C ATOM 629 OE1 GLN A 40 12.428 2.969 -2.439 1.00 20.52 O ATOM 630 NE2 GLN A 40 14.442 2.321 -1.898 1.00 18.16 N ATOM 0 H GLN A 40 10.487 -1.359 -2.410 1.00 11.60 H new ATOM 0 HA GLN A 40 11.888 -1.175 0.068 1.00 10.76 H new ATOM 0 HB2 GLN A 40 10.531 0.910 -1.696 1.00 11.14 H new ATOM 0 HB3 GLN A 40 11.392 1.288 -0.217 1.00 11.14 H new ATOM 0 HG2 GLN A 40 13.423 0.047 -1.266 1.00 14.85 H new ATOM 0 HG3 GLN A 40 12.538 0.097 -2.777 1.00 14.85 H new ATOM 0 HE21 GLN A 40 15.088 1.602 -1.571 1.00 18.16 H new ATOM 0 HE22 GLN A 40 14.788 3.255 -2.119 1.00 18.16 H new ATOM 639 N GLN A 41 8.664 -1.156 -0.150 1.00 6.52 N ATOM 640 CA GLN A 41 7.437 -0.782 0.482 1.00 3.87 C ATOM 641 C GLN A 41 6.902 -1.677 1.546 1.00 4.79 C ATOM 642 O GLN A 41 6.512 -2.819 1.309 1.00 6.34 O ATOM 643 CB GLN A 41 6.466 -0.572 -0.693 1.00 4.20 C ATOM 644 CG GLN A 41 6.693 0.507 -1.753 1.00 3.20 C ATOM 645 CD GLN A 41 5.535 0.485 -2.740 1.00 4.89 C ATOM 646 OE1 GLN A 41 4.390 0.366 -2.306 1.00 5.21 O ATOM 647 NE2 GLN A 41 5.867 0.716 -4.038 1.00 7.13 N ATOM 0 H GLN A 41 8.569 -1.731 -0.987 1.00 6.52 H new ATOM 0 HA GLN A 41 7.599 0.111 1.086 1.00 3.87 H new ATOM 0 HB2 GLN A 41 6.403 -1.523 -1.222 1.00 4.20 H new ATOM 0 HB3 GLN A 41 5.484 -0.383 -0.259 1.00 4.20 H new ATOM 0 HG2 GLN A 41 6.767 1.487 -1.282 1.00 3.20 H new ATOM 0 HG3 GLN A 41 7.634 0.331 -2.273 1.00 3.20 H new ATOM 0 HE21 GLN A 41 6.847 0.801 -4.306 1.00 7.13 H new ATOM 0 HE22 GLN A 41 5.136 0.805 -4.743 1.00 7.13 H new ATOM 656 N ARG A 42 6.992 -1.201 2.801 1.00 5.73 N ATOM 657 CA ARG A 42 6.368 -1.854 3.909 1.00 6.97 C ATOM 658 C ARG A 42 5.157 -1.070 4.283 1.00 7.15 C ATOM 659 O ARG A 42 5.226 -0.004 4.893 1.00 7.33 O ATOM 660 CB ARG A 42 7.232 -1.908 5.180 1.00 13.23 C ATOM 661 CG ARG A 42 8.470 -2.797 5.042 1.00 21.27 C ATOM 662 CD ARG A 42 9.045 -3.084 6.430 1.00 26.14 C ATOM 663 NE ARG A 42 9.838 -4.343 6.358 1.00 32.26 N ATOM 664 CZ ARG A 42 11.150 -4.366 6.733 1.00 34.32 C ATOM 665 NH1 ARG A 42 11.942 -3.401 7.285 1.00 35.30 N ATOM 666 NH2 ARG A 42 11.782 -5.571 6.628 1.00 36.39 N ATOM 0 H ARG A 42 7.503 -0.354 3.049 1.00 5.73 H new ATOM 0 HA ARG A 42 6.168 -2.875 3.583 1.00 6.97 H new ATOM 0 HB2 ARG A 42 7.548 -0.897 5.438 1.00 13.23 H new ATOM 0 HB3 ARG A 42 6.624 -2.273 6.008 1.00 13.23 H new ATOM 0 HG2 ARG A 42 8.207 -3.731 4.545 1.00 21.27 H new ATOM 0 HG3 ARG A 42 9.218 -2.304 4.421 1.00 21.27 H new ATOM 0 HD2 ARG A 42 9.675 -2.257 6.758 1.00 26.14 H new ATOM 0 HD3 ARG A 42 8.242 -3.183 7.160 1.00 26.14 H new ATOM 0 HE ARG A 42 9.395 -5.199 6.024 1.00 32.26 H new ATOM 0 HH11 ARG A 42 11.558 -2.476 7.481 1.00 35.30 H new ATOM 0 HH12 ARG A 42 12.918 -3.604 7.502 1.00 35.30 H new ATOM 0 HH21 ARG A 42 11.273 -6.386 6.285 1.00 36.39 H new ATOM 0 HH22 ARG A 42 12.763 -5.657 6.892 1.00 36.39 H new ATOM 680 N LEU A 43 3.947 -1.489 3.871 1.00 4.65 N ATOM 681 CA LEU A 43 2.693 -0.871 4.172 1.00 3.51 C ATOM 682 C LEU A 43 2.165 -1.254 5.512 1.00 5.56 C ATOM 683 O LEU A 43 1.970 -2.415 5.868 1.00 4.19 O ATOM 684 CB LEU A 43 1.594 -1.126 3.127 1.00 3.74 C ATOM 685 CG LEU A 43 1.828 -0.233 1.897 1.00 6.32 C ATOM 686 CD1 LEU A 43 1.204 -0.915 0.668 1.00 6.41 C ATOM 687 CD2 LEU A 43 1.302 1.209 1.998 1.00 9.55 C ATOM 0 H LEU A 43 3.839 -2.318 3.287 1.00 4.65 H new ATOM 0 HA LEU A 43 2.932 0.192 4.161 1.00 3.51 H new ATOM 0 HB2 LEU A 43 1.596 -2.175 2.832 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.614 -0.918 3.558 1.00 3.74 H new ATOM 0 HG LEU A 43 2.910 -0.129 1.817 1.00 6.32 H new ATOM 0 HD11 LEU A 43 1.362 -0.293 -0.213 1.00 6.41 H new ATOM 0 HD12 LEU A 43 1.672 -1.887 0.514 1.00 6.41 H new ATOM 0 HD13 LEU A 43 0.135 -1.049 0.830 1.00 6.41 H new ATOM 0 HD21 LEU A 43 1.524 1.743 1.074 1.00 9.55 H new ATOM 0 HD22 LEU A 43 0.224 1.193 2.158 1.00 9.55 H new ATOM 0 HD23 LEU A 43 1.785 1.715 2.834 1.00 9.55 H new ATOM 699 N ILE A 44 1.775 -0.230 6.292 1.00 4.58 N ATOM 700 CA ILE A 44 1.504 -0.458 7.677 1.00 5.55 C ATOM 701 C ILE A 44 0.155 0.138 7.887 1.00 5.46 C ATOM 702 O ILE A 44 -0.111 1.259 7.456 1.00 6.04 O ATOM 703 CB ILE A 44 2.424 0.138 8.701 1.00 6.80 C ATOM 704 CG1 ILE A 44 3.905 -0.085 8.353 1.00 10.31 C ATOM 705 CG2 ILE A 44 2.070 -0.298 10.133 1.00 7.39 C ATOM 706 CD1 ILE A 44 4.247 -1.573 8.412 1.00 13.90 C ATOM 0 H ILE A 44 1.650 0.731 5.975 1.00 4.58 H new ATOM 0 HA ILE A 44 1.619 -1.530 7.840 1.00 5.55 H new ATOM 0 HB ILE A 44 2.268 1.216 8.672 1.00 6.80 H new ATOM 0 HG12 ILE A 44 4.114 0.303 7.356 1.00 10.31 H new ATOM 0 HG13 ILE A 44 4.536 0.468 9.049 1.00 10.31 H new ATOM 0 HG21 ILE A 44 2.766 0.161 10.836 1.00 7.39 H new ATOM 0 HG22 ILE A 44 1.054 0.019 10.369 1.00 7.39 H new ATOM 0 HG23 ILE A 44 2.139 -1.383 10.210 1.00 7.39 H new ATOM 0 HD11 ILE A 44 5.299 -1.715 8.163 1.00 13.90 H new ATOM 0 HD12 ILE A 44 4.058 -1.950 9.417 1.00 13.90 H new ATOM 0 HD13 ILE A 44 3.629 -2.117 7.698 1.00 13.90 H new ATOM 718 N PHE A 45 -0.735 -0.561 8.613 1.00 6.75 N ATOM 719 CA PHE A 45 -2.018 -0.002 8.905 1.00 4.70 C ATOM 720 C PHE A 45 -2.284 -0.262 10.348 1.00 6.34 C ATOM 721 O PHE A 45 -2.156 -1.369 10.868 1.00 5.45 O ATOM 722 CB PHE A 45 -3.080 -0.678 8.020 1.00 5.51 C ATOM 723 CG PHE A 45 -4.501 -0.393 8.366 1.00 5.98 C ATOM 724 CD1 PHE A 45 -5.045 0.869 8.385 1.00 5.87 C ATOM 725 CD2 PHE A 45 -5.318 -1.482 8.562 1.00 6.86 C ATOM 726 CE1 PHE A 45 -6.388 1.078 8.589 1.00 6.64 C ATOM 727 CE2 PHE A 45 -6.660 -1.273 8.772 1.00 6.68 C ATOM 728 CZ PHE A 45 -7.191 -0.007 8.853 1.00 6.84 C ATOM 0 H PHE A 45 -0.572 -1.494 8.991 1.00 6.75 H new ATOM 0 HA PHE A 45 -2.049 1.069 8.704 1.00 4.70 H new ATOM 0 HB2 PHE A 45 -2.911 -0.373 6.987 1.00 5.51 H new ATOM 0 HB3 PHE A 45 -2.926 -1.756 8.063 1.00 5.51 H new ATOM 0 HD1 PHE A 45 -4.398 1.721 8.235 1.00 5.87 H new ATOM 0 HD2 PHE A 45 -4.912 -2.483 8.551 1.00 6.86 H new ATOM 0 HE1 PHE A 45 -6.804 2.074 8.543 1.00 6.64 H new ATOM 0 HE2 PHE A 45 -7.315 -2.125 8.876 1.00 6.68 H new ATOM 0 HZ PHE A 45 -8.228 0.134 9.121 1.00 6.84 H new ATOM 738 N ALA A 46 -2.746 0.766 11.083 1.00 6.53 N ATOM 739 CA ALA A 46 -2.683 0.656 12.507 1.00 7.15 C ATOM 740 C ALA A 46 -1.385 0.253 13.117 1.00 9.00 C ATOM 741 O ALA A 46 -0.386 0.929 12.874 1.00 11.15 O ATOM 742 CB ALA A 46 -3.867 -0.129 13.099 1.00 8.99 C ATOM 0 H ALA A 46 -3.144 1.631 10.716 1.00 6.53 H new ATOM 0 HA ALA A 46 -2.769 1.700 12.807 1.00 7.15 H new ATOM 0 HB1 ALA A 46 -3.764 -0.179 14.183 1.00 8.99 H new ATOM 0 HB2 ALA A 46 -4.800 0.374 12.846 1.00 8.99 H new ATOM 0 HB3 ALA A 46 -3.876 -1.139 12.688 1.00 8.99 H new ATOM 748 N GLY A 47 -1.298 -0.955 13.703 1.00 9.35 N ATOM 749 CA GLY A 47 -0.053 -1.523 14.116 1.00 11.68 C ATOM 750 C GLY A 47 0.433 -2.635 13.252 1.00 11.14 C ATOM 751 O GLY A 47 1.431 -3.266 13.597 1.00 13.93 O ATOM 0 H GLY A 47 -2.106 -1.547 13.893 1.00 9.35 H new ATOM 0 HA2 GLY A 47 0.702 -0.737 14.135 1.00 11.68 H new ATOM 0 HA3 GLY A 47 -0.156 -1.891 15.137 1.00 11.68 H new ATOM 755 N LYS A 48 -0.256 -2.997 12.155 1.00 10.47 N ATOM 756 CA LYS A 48 -0.190 -4.213 11.406 1.00 8.82 C ATOM 757 C LYS A 48 0.527 -4.008 10.116 1.00 7.68 C ATOM 758 O LYS A 48 0.213 -3.133 9.311 1.00 6.47 O ATOM 759 CB LYS A 48 -1.598 -4.773 11.143 1.00 9.74 C ATOM 760 CG LYS A 48 -1.598 -6.129 10.435 1.00 14.14 C ATOM 761 CD LYS A 48 -2.987 -6.688 10.118 1.00 16.32 C ATOM 762 CE LYS A 48 -3.732 -7.259 11.327 1.00 20.04 C ATOM 763 NZ LYS A 48 -5.013 -7.788 10.808 1.00 23.92 N ATOM 0 H LYS A 48 -0.939 -2.358 11.748 1.00 10.47 H new ATOM 0 HA LYS A 48 0.367 -4.937 12.001 1.00 8.82 H new ATOM 0 HB2 LYS A 48 -2.124 -4.869 12.093 1.00 9.74 H new ATOM 0 HB3 LYS A 48 -2.157 -4.058 10.539 1.00 9.74 H new ATOM 0 HG2 LYS A 48 -1.038 -6.037 9.504 1.00 14.14 H new ATOM 0 HG3 LYS A 48 -1.066 -6.848 11.058 1.00 14.14 H new ATOM 0 HD2 LYS A 48 -3.591 -5.896 9.676 1.00 16.32 H new ATOM 0 HD3 LYS A 48 -2.887 -7.471 9.366 1.00 16.32 H new ATOM 0 HE2 LYS A 48 -3.151 -8.047 11.806 1.00 20.04 H new ATOM 0 HE3 LYS A 48 -3.904 -6.488 12.078 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 -5.565 -8.192 11.592 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 -5.553 -7.017 10.365 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 -4.823 -8.527 10.102 1.00 23.92 H new ATOM 777 N GLN A 49 1.551 -4.854 9.906 1.00 8.89 N ATOM 778 CA GLN A 49 2.233 -4.912 8.650 1.00 7.18 C ATOM 779 C GLN A 49 1.460 -5.731 7.674 1.00 8.23 C ATOM 780 O GLN A 49 1.020 -6.832 8.001 1.00 9.70 O ATOM 781 CB GLN A 49 3.600 -5.603 8.781 1.00 11.67 C ATOM 782 CG GLN A 49 4.529 -5.527 7.568 1.00 15.82 C ATOM 783 CD GLN A 49 5.801 -6.329 7.802 1.00 20.21 C ATOM 784 OE1 GLN A 49 5.999 -7.389 7.211 1.00 23.23 O ATOM 785 NE2 GLN A 49 6.644 -5.921 8.788 1.00 20.67 N ATOM 0 H GLN A 49 1.908 -5.501 10.609 1.00 8.89 H new ATOM 0 HA GLN A 49 2.347 -3.880 8.318 1.00 7.18 H new ATOM 0 HB2 GLN A 49 4.120 -5.169 9.635 1.00 11.67 H new ATOM 0 HB3 GLN A 49 3.429 -6.654 9.013 1.00 11.67 H new ATOM 0 HG2 GLN A 49 4.013 -5.907 6.686 1.00 15.82 H new ATOM 0 HG3 GLN A 49 4.783 -4.487 7.365 1.00 15.82 H new ATOM 0 HE21 GLN A 49 6.473 -5.040 9.273 1.00 20.67 H new ATOM 0 HE22 GLN A 49 7.448 -6.496 9.042 1.00 20.67 H new ATOM 794 N LEU A 50 1.231 -5.216 6.453 1.00 6.51 N ATOM 795 CA LEU A 50 0.298 -5.800 5.541 1.00 7.41 C ATOM 796 C LEU A 50 0.879 -6.884 4.700 1.00 8.27 C ATOM 797 O LEU A 50 2.104 -6.998 4.683 1.00 8.34 O ATOM 798 CB LEU A 50 -0.182 -4.665 4.621 1.00 7.13 C ATOM 799 CG LEU A 50 -1.078 -3.560 5.207 1.00 7.53 C ATOM 800 CD1 LEU A 50 -1.487 -2.731 3.978 1.00 9.11 C ATOM 801 CD2 LEU A 50 -2.300 -4.001 6.031 1.00 8.14 C ATOM 0 H LEU A 50 1.699 -4.384 6.094 1.00 6.51 H new ATOM 0 HA LEU A 50 -0.505 -6.260 6.117 1.00 7.41 H new ATOM 0 HB2 LEU A 50 0.702 -4.184 4.202 1.00 7.13 H new ATOM 0 HB3 LEU A 50 -0.721 -5.120 3.790 1.00 7.13 H new ATOM 0 HG LEU A 50 -0.516 -3.013 5.964 1.00 7.53 H new ATOM 0 HD11 LEU A 50 -2.133 -1.911 4.291 1.00 9.11 H new ATOM 0 HD12 LEU A 50 -0.595 -2.328 3.498 1.00 9.11 H new ATOM 0 HD13 LEU A 50 -2.023 -3.366 3.273 1.00 9.11 H new ATOM 0 HD21 LEU A 50 -2.840 -3.121 6.381 1.00 8.14 H new ATOM 0 HD22 LEU A 50 -2.959 -4.607 5.409 1.00 8.14 H new ATOM 0 HD23 LEU A 50 -1.969 -4.588 6.888 1.00 8.14 H new ATOM 813 N GLU A 51 0.100 -7.723 3.996 1.00 9.43 N ATOM 814 CA GLU A 51 0.577 -8.896 3.332 1.00 11.90 C ATOM 815 C GLU A 51 0.033 -8.926 1.945 1.00 11.49 C ATOM 816 O GLU A 51 -1.163 -8.653 1.854 1.00 9.88 O ATOM 817 CB GLU A 51 0.083 -10.092 4.164 1.00 16.56 C ATOM 818 CG GLU A 51 0.485 -11.471 3.638 1.00 26.06 C ATOM 819 CD GLU A 51 1.992 -11.537 3.434 1.00 29.86 C ATOM 820 OE1 GLU A 51 2.745 -11.696 4.432 1.00 33.44 O ATOM 821 OE2 GLU A 51 2.448 -11.486 2.261 1.00 32.13 O ATOM 0 H GLU A 51 -0.904 -7.579 3.885 1.00 9.43 H new ATOM 0 HA GLU A 51 1.664 -8.920 3.253 1.00 11.90 H new ATOM 0 HB2 GLU A 51 0.461 -9.986 5.181 1.00 16.56 H new ATOM 0 HB3 GLU A 51 -1.005 -10.047 4.222 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.172 -12.242 4.342 1.00 26.06 H new ATOM 0 HG3 GLU A 51 -0.026 -11.672 2.696 1.00 26.06 H new ATOM 828 N ASP A 52 0.903 -9.112 0.936 1.00 12.71 N ATOM 829 CA ASP A 52 0.541 -8.799 -0.411 1.00 16.56 C ATOM 830 C ASP A 52 -0.683 -9.477 -0.922 1.00 15.83 C ATOM 831 O ASP A 52 -1.519 -8.839 -1.561 1.00 17.21 O ATOM 832 CB ASP A 52 1.772 -9.097 -1.284 1.00 21.05 C ATOM 833 CG ASP A 52 3.003 -8.260 -0.965 1.00 25.12 C ATOM 834 OD1 ASP A 52 3.595 -8.403 0.138 1.00 28.37 O ATOM 835 OD2 ASP A 52 3.304 -7.392 -1.828 1.00 25.82 O ATOM 0 H ASP A 52 1.849 -9.476 1.051 1.00 12.71 H new ATOM 0 HA ASP A 52 0.260 -7.747 -0.449 1.00 16.56 H new ATOM 0 HB2 ASP A 52 2.029 -10.151 -1.176 1.00 21.05 H new ATOM 0 HB3 ASP A 52 1.505 -8.940 -2.329 1.00 21.05 H new ATOM 840 N GLY A 53 -0.827 -10.789 -0.662 1.00 15.00 N ATOM 841 CA GLY A 53 -1.892 -11.662 -1.047 1.00 11.77 C ATOM 842 C GLY A 53 -3.268 -11.370 -0.555 1.00 11.10 C ATOM 843 O GLY A 53 -4.277 -11.955 -0.943 1.00 11.25 O ATOM 0 H GLY A 53 -0.119 -11.289 -0.124 1.00 15.00 H new ATOM 0 HA2 GLY A 53 -1.927 -11.681 -2.136 1.00 11.77 H new ATOM 0 HA3 GLY A 53 -1.630 -12.668 -0.719 1.00 11.77 H new ATOM 847 N ARG A 54 -3.455 -10.412 0.371 1.00 8.53 N ATOM 848 CA ARG A 54 -4.758 -10.074 0.853 1.00 9.05 C ATOM 849 C ARG A 54 -5.311 -8.905 0.112 1.00 8.96 C ATOM 850 O ARG A 54 -4.480 -8.109 -0.323 1.00 11.60 O ATOM 851 CB ARG A 54 -4.748 -9.836 2.372 1.00 7.97 C ATOM 852 CG ARG A 54 -4.102 -10.946 3.204 1.00 9.62 C ATOM 853 CD ARG A 54 -4.791 -12.306 3.078 1.00 12.20 C ATOM 854 NE ARG A 54 -3.930 -13.229 3.869 1.00 18.23 N ATOM 855 CZ ARG A 54 -3.898 -14.583 3.696 1.00 22.08 C ATOM 856 NH1 ARG A 54 -4.757 -15.244 2.866 1.00 23.38 N ATOM 857 NH2 ARG A 54 -2.880 -15.278 4.282 1.00 25.50 N ATOM 0 H ARG A 54 -2.699 -9.869 0.788 1.00 8.53 H new ATOM 0 HA ARG A 54 -5.418 -10.922 0.668 1.00 9.05 H new ATOM 0 HB2 ARG A 54 -4.224 -8.902 2.573 1.00 7.97 H new ATOM 0 HB3 ARG A 54 -5.776 -9.703 2.709 1.00 7.97 H new ATOM 0 HG2 ARG A 54 -3.060 -11.050 2.903 1.00 9.62 H new ATOM 0 HG3 ARG A 54 -4.103 -10.646 4.252 1.00 9.62 H new ATOM 0 HD2 ARG A 54 -5.807 -12.275 3.471 1.00 12.20 H new ATOM 0 HD3 ARG A 54 -4.861 -12.622 2.037 1.00 12.20 H new ATOM 0 HE ARG A 54 -3.327 -12.824 4.585 1.00 18.23 H new ATOM 0 HH11 ARG A 54 -5.461 -14.724 2.342 1.00 23.38 H new ATOM 0 HH12 ARG A 54 -4.694 -16.257 2.769 1.00 23.38 H new ATOM 0 HH21 ARG A 54 -2.174 -14.785 4.829 1.00 25.50 H new ATOM 0 HH22 ARG A 54 -2.825 -16.291 4.173 1.00 25.50 H new ATOM 871 N THR A 55 -6.643 -8.793 -0.031 1.00 9.05 N ATOM 872 CA THR A 55 -7.358 -7.643 -0.491 1.00 9.03 C ATOM 873 C THR A 55 -7.501 -6.608 0.572 1.00 8.15 C ATOM 874 O THR A 55 -7.496 -6.827 1.783 1.00 5.91 O ATOM 875 CB THR A 55 -8.717 -7.889 -1.076 1.00 11.15 C ATOM 876 OG1 THR A 55 -9.663 -8.337 -0.116 1.00 11.95 O ATOM 877 CG2 THR A 55 -8.565 -8.882 -2.241 1.00 11.71 C ATOM 0 H THR A 55 -7.268 -9.568 0.193 1.00 9.05 H new ATOM 0 HA THR A 55 -6.723 -7.297 -1.306 1.00 9.03 H new ATOM 0 HB THR A 55 -9.119 -6.944 -1.442 1.00 11.15 H new ATOM 0 HG1 THR A 55 -9.420 -9.237 0.187 1.00 11.95 H new ATOM 0 HG21 THR A 55 -9.542 -9.077 -2.683 1.00 11.71 H new ATOM 0 HG22 THR A 55 -7.903 -8.458 -2.996 1.00 11.71 H new ATOM 0 HG23 THR A 55 -8.142 -9.816 -1.870 1.00 11.71 H new ATOM 885 N LEU A 56 -7.804 -5.339 0.247 1.00 6.91 N ATOM 886 CA LEU A 56 -8.127 -4.250 1.116 1.00 8.29 C ATOM 887 C LEU A 56 -9.406 -4.481 1.845 1.00 8.05 C ATOM 888 O LEU A 56 -9.473 -4.367 3.068 1.00 10.17 O ATOM 889 CB LEU A 56 -8.143 -2.939 0.311 1.00 6.60 C ATOM 890 CG LEU A 56 -6.767 -2.379 -0.085 1.00 7.73 C ATOM 891 CD1 LEU A 56 -6.806 -1.452 -1.311 1.00 8.64 C ATOM 892 CD2 LEU A 56 -6.146 -1.667 1.129 1.00 9.85 C ATOM 0 H LEU A 56 -7.824 -5.048 -0.730 1.00 6.91 H new ATOM 0 HA LEU A 56 -7.357 -4.173 1.884 1.00 8.29 H new ATOM 0 HB2 LEU A 56 -8.724 -3.100 -0.597 1.00 6.60 H new ATOM 0 HB3 LEU A 56 -8.667 -2.183 0.895 1.00 6.60 H new ATOM 0 HG LEU A 56 -6.146 -3.223 -0.385 1.00 7.73 H new ATOM 0 HD11 LEU A 56 -5.799 -1.096 -1.530 1.00 8.64 H new ATOM 0 HD12 LEU A 56 -7.192 -2.001 -2.170 1.00 8.64 H new ATOM 0 HD13 LEU A 56 -7.455 -0.601 -1.103 1.00 8.64 H new ATOM 0 HD21 LEU A 56 -5.170 -1.267 0.856 1.00 9.85 H new ATOM 0 HD22 LEU A 56 -6.797 -0.852 1.445 1.00 9.85 H new ATOM 0 HD23 LEU A 56 -6.031 -2.377 1.948 1.00 9.85 H new ATOM 904 N SER A 57 -10.461 -4.988 1.184 1.00 8.92 N ATOM 905 CA SER A 57 -11.582 -5.615 1.814 1.00 9.00 C ATOM 906 C SER A 57 -11.333 -6.552 2.946 1.00 9.44 C ATOM 907 O SER A 57 -11.942 -6.449 4.010 1.00 10.91 O ATOM 908 CB SER A 57 -12.483 -6.414 0.857 1.00 10.32 C ATOM 909 OG SER A 57 -13.004 -5.599 -0.183 1.00 13.59 O ATOM 0 H SER A 57 -10.537 -4.960 0.167 1.00 8.92 H new ATOM 0 HA SER A 57 -12.048 -4.709 2.201 1.00 9.00 H new ATOM 0 HB2 SER A 57 -11.914 -7.236 0.423 1.00 10.32 H new ATOM 0 HB3 SER A 57 -13.306 -6.857 1.418 1.00 10.32 H new ATOM 0 HG SER A 57 -13.570 -6.141 -0.771 1.00 13.59 H new ATOM 915 N ASP A 58 -10.291 -7.398 2.866 1.00 9.11 N ATOM 916 CA ASP A 58 -9.896 -8.216 3.970 1.00 7.91 C ATOM 917 C ASP A 58 -9.426 -7.504 5.191 1.00 9.12 C ATOM 918 O ASP A 58 -9.416 -8.085 6.275 1.00 8.61 O ATOM 919 CB ASP A 58 -8.953 -9.355 3.545 1.00 8.41 C ATOM 920 CG ASP A 58 -9.362 -10.205 2.350 1.00 11.50 C ATOM 921 OD1 ASP A 58 -10.433 -10.862 2.449 1.00 11.70 O ATOM 922 OD2 ASP A 58 -8.612 -10.325 1.346 1.00 10.05 O ATOM 0 H ASP A 58 -9.718 -7.516 2.030 1.00 9.11 H new ATOM 0 HA ASP A 58 -10.835 -8.662 4.299 1.00 7.91 H new ATOM 0 HB2 ASP A 58 -7.978 -8.919 3.328 1.00 8.41 H new ATOM 0 HB3 ASP A 58 -8.823 -10.019 4.400 1.00 8.41 H new ATOM 927 N TYR A 59 -8.953 -6.248 5.096 1.00 7.97 N ATOM 928 CA TYR A 59 -8.474 -5.563 6.256 1.00 8.45 C ATOM 929 C TYR A 59 -9.481 -4.589 6.763 1.00 10.98 C ATOM 930 O TYR A 59 -9.277 -4.069 7.859 1.00 12.95 O ATOM 931 CB TYR A 59 -7.278 -4.726 5.769 1.00 7.94 C ATOM 932 CG TYR A 59 -6.114 -5.641 5.607 1.00 6.91 C ATOM 933 CD1 TYR A 59 -5.646 -6.509 6.566 1.00 6.98 C ATOM 934 CD2 TYR A 59 -5.446 -5.633 4.405 1.00 4.59 C ATOM 935 CE1 TYR A 59 -4.476 -7.219 6.431 1.00 6.52 C ATOM 936 CE2 TYR A 59 -4.403 -6.492 4.154 1.00 5.39 C ATOM 937 CZ TYR A 59 -3.902 -7.256 5.182 1.00 6.76 C ATOM 938 OH TYR A 59 -2.705 -7.959 4.931 1.00 7.63 O ATOM 0 H TYR A 59 -8.902 -5.713 4.229 1.00 7.97 H new ATOM 0 HA TYR A 59 -8.241 -6.281 7.043 1.00 8.45 H new ATOM 0 HB2 TYR A 59 -7.514 -4.238 4.823 1.00 7.94 H new ATOM 0 HB3 TYR A 59 -7.047 -3.938 6.486 1.00 7.94 H new ATOM 0 HD1 TYR A 59 -6.225 -6.639 7.468 1.00 6.98 H new ATOM 0 HD2 TYR A 59 -5.749 -4.934 3.639 1.00 4.59 H new ATOM 0 HE1 TYR A 59 -4.026 -7.727 7.272 1.00 6.52 H new ATOM 0 HE2 TYR A 59 -3.982 -6.566 3.162 1.00 5.39 H new ATOM 0 HH TYR A 59 -2.867 -8.650 4.256 1.00 7.63 H new ATOM 948 N ASN A 60 -10.657 -4.579 6.110 1.00 12.38 N ATOM 949 CA ASN A 60 -11.735 -3.664 6.326 1.00 13.94 C ATOM 950 C ASN A 60 -11.499 -2.219 6.046 1.00 14.16 C ATOM 951 O ASN A 60 -12.005 -1.272 6.646 1.00 14.26 O ATOM 952 CB ASN A 60 -12.634 -3.796 7.566 1.00 19.23 C ATOM 953 CG ASN A 60 -13.157 -5.224 7.485 1.00 22.65 C ATOM 954 OD1 ASN A 60 -12.659 -6.081 8.213 1.00 25.45 O ATOM 955 ND2 ASN A 60 -14.100 -5.602 6.581 1.00 24.09 N ATOM 0 H ASN A 60 -10.868 -5.259 5.380 1.00 12.38 H new ATOM 0 HA ASN A 60 -12.310 -4.092 5.505 1.00 13.94 H new ATOM 0 HB2 ASN A 60 -12.074 -3.627 8.486 1.00 19.23 H new ATOM 0 HB3 ASN A 60 -13.447 -3.071 7.550 1.00 19.23 H new ATOM 0 HD21 ASN A 60 -14.381 -6.580 6.516 1.00 24.09 H new ATOM 0 HD22 ASN A 60 -14.526 -4.907 5.968 1.00 24.09 H new ATOM 962 N ILE A 61 -10.634 -1.971 5.046 1.00 11.08 N ATOM 963 CA ILE A 61 -10.136 -0.668 4.733 1.00 11.78 C ATOM 964 C ILE A 61 -11.005 -0.136 3.646 1.00 13.74 C ATOM 965 O ILE A 61 -11.213 -0.778 2.617 1.00 14.60 O ATOM 966 CB ILE A 61 -8.696 -0.658 4.313 1.00 11.80 C ATOM 967 CG1 ILE A 61 -7.779 -1.046 5.485 1.00 11.56 C ATOM 968 CG2 ILE A 61 -8.217 0.694 3.756 1.00 13.29 C ATOM 969 CD1 ILE A 61 -6.357 -1.377 5.034 1.00 11.42 C ATOM 0 H ILE A 61 -10.269 -2.702 4.435 1.00 11.08 H new ATOM 0 HA ILE A 61 -10.168 -0.048 5.629 1.00 11.78 H new ATOM 0 HB ILE A 61 -8.634 -1.391 3.509 1.00 11.80 H new ATOM 0 HG12 ILE A 61 -7.747 -0.227 6.203 1.00 11.56 H new ATOM 0 HG13 ILE A 61 -8.202 -1.907 6.003 1.00 11.56 H new ATOM 0 HG21 ILE A 61 -7.167 0.620 3.475 1.00 13.29 H new ATOM 0 HG22 ILE A 61 -8.810 0.957 2.880 1.00 13.29 H new ATOM 0 HG23 ILE A 61 -8.335 1.464 4.518 1.00 13.29 H new ATOM 0 HD11 ILE A 61 -5.753 -1.644 5.901 1.00 11.42 H new ATOM 0 HD12 ILE A 61 -6.382 -2.215 4.337 1.00 11.42 H new ATOM 0 HD13 ILE A 61 -5.920 -0.508 4.541 1.00 11.42 H new ATOM 981 N GLN A 62 -11.624 1.034 3.882 1.00 13.97 N ATOM 982 CA GLN A 62 -12.667 1.649 3.122 1.00 15.52 C ATOM 983 C GLN A 62 -12.202 3.017 2.757 1.00 13.94 C ATOM 984 O GLN A 62 -11.010 3.317 2.810 1.00 12.15 O ATOM 985 CB GLN A 62 -13.992 1.763 3.895 1.00 19.53 C ATOM 986 CG GLN A 62 -13.918 2.719 5.087 1.00 26.38 C ATOM 987 CD GLN A 62 -15.248 2.836 5.818 1.00 30.61 C ATOM 988 OE1 GLN A 62 -16.321 2.549 5.291 1.00 33.23 O ATOM 989 NE2 GLN A 62 -15.184 3.337 7.081 1.00 32.71 N ATOM 0 H GLN A 62 -11.366 1.605 4.687 1.00 13.97 H new ATOM 0 HA GLN A 62 -12.866 1.028 2.249 1.00 15.52 H new ATOM 0 HB2 GLN A 62 -14.773 2.102 3.215 1.00 19.53 H new ATOM 0 HB3 GLN A 62 -14.284 0.774 4.249 1.00 19.53 H new ATOM 0 HG2 GLN A 62 -13.154 2.371 5.782 1.00 26.38 H new ATOM 0 HG3 GLN A 62 -13.609 3.705 4.740 1.00 26.38 H new ATOM 0 HE21 GLN A 62 -14.280 3.566 7.493 1.00 32.71 H new ATOM 0 HE22 GLN A 62 -16.040 3.483 7.616 1.00 32.71 H new ATOM 998 N LYS A 63 -13.075 3.869 2.191 1.00 11.73 N ATOM 999 CA LYS A 63 -12.572 5.084 1.628 1.00 11.97 C ATOM 1000 C LYS A 63 -12.209 6.152 2.601 1.00 10.41 C ATOM 1001 O LYS A 63 -12.773 6.174 3.694 1.00 9.59 O ATOM 1002 CB LYS A 63 -13.665 5.619 0.687 1.00 13.73 C ATOM 1003 CG LYS A 63 -14.851 6.290 1.383 1.00 16.98 C ATOM 1004 CD LYS A 63 -15.933 6.746 0.402 1.00 20.19 C ATOM 1005 CE LYS A 63 -17.108 7.542 0.975 1.00 23.42 C ATOM 1006 NZ LYS A 63 -16.565 8.783 1.570 1.00 25.97 N ATOM 0 H LYS A 63 -14.083 3.729 2.123 1.00 11.73 H new ATOM 0 HA LYS A 63 -11.634 4.837 1.130 1.00 11.97 H new ATOM 0 HB2 LYS A 63 -13.213 6.336 0.002 1.00 13.73 H new ATOM 0 HB3 LYS A 63 -14.039 4.792 0.083 1.00 13.73 H new ATOM 0 HG2 LYS A 63 -15.287 5.594 2.100 1.00 16.98 H new ATOM 0 HG3 LYS A 63 -14.495 7.150 1.950 1.00 16.98 H new ATOM 0 HD2 LYS A 63 -15.457 7.354 -0.367 1.00 20.19 H new ATOM 0 HD3 LYS A 63 -16.334 5.862 -0.093 1.00 20.19 H new ATOM 0 HE2 LYS A 63 -17.828 7.777 0.192 1.00 23.42 H new ATOM 0 HE3 LYS A 63 -17.636 6.956 1.728 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 -17.183 9.584 1.327 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 -16.520 8.681 2.604 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 -15.610 8.957 1.198 1.00 25.97 H new ATOM 1020 N GLU A 64 -11.225 6.972 2.192 1.00 10.04 N ATOM 1021 CA GLU A 64 -10.558 7.933 3.014 1.00 10.94 C ATOM 1022 C GLU A 64 -9.765 7.455 4.182 1.00 9.74 C ATOM 1023 O GLU A 64 -9.241 8.118 5.075 1.00 9.42 O ATOM 1024 CB GLU A 64 -11.516 9.053 3.453 1.00 18.31 C ATOM 1025 CG GLU A 64 -11.969 9.898 2.261 1.00 24.16 C ATOM 1026 CD GLU A 64 -13.182 10.782 2.516 1.00 29.00 C ATOM 1027 OE1 GLU A 64 -13.159 11.619 3.457 1.00 31.72 O ATOM 1028 OE2 GLU A 64 -14.082 10.552 1.665 1.00 32.61 O ATOM 0 H GLU A 64 -10.876 6.963 1.234 1.00 10.04 H new ATOM 0 HA GLU A 64 -9.789 8.298 2.333 1.00 10.94 H new ATOM 0 HB2 GLU A 64 -12.386 8.618 3.944 1.00 18.31 H new ATOM 0 HB3 GLU A 64 -11.022 9.690 4.186 1.00 18.31 H new ATOM 0 HG2 GLU A 64 -11.138 10.530 1.948 1.00 24.16 H new ATOM 0 HG3 GLU A 64 -12.194 9.232 1.428 1.00 24.16 H new ATOM 1035 N SER A 65 -9.445 6.150 4.243 1.00 6.85 N ATOM 1036 CA SER A 65 -8.565 5.577 5.214 1.00 6.90 C ATOM 1037 C SER A 65 -7.123 5.858 4.965 1.00 4.72 C ATOM 1038 O SER A 65 -6.693 6.011 3.822 1.00 3.91 O ATOM 1039 CB SER A 65 -8.647 4.056 5.422 1.00 7.28 C ATOM 1040 OG SER A 65 -10.012 3.694 5.272 1.00 10.56 O ATOM 0 H SER A 65 -9.816 5.464 3.586 1.00 6.85 H new ATOM 0 HA SER A 65 -8.940 6.079 6.106 1.00 6.90 H new ATOM 0 HB2 SER A 65 -8.026 3.532 4.695 1.00 7.28 H new ATOM 0 HB3 SER A 65 -8.281 3.781 6.411 1.00 7.28 H new ATOM 0 HG SER A 65 -10.247 3.689 4.320 1.00 10.56 H new ATOM 1046 N THR A 66 -6.311 5.988 6.029 1.00 4.48 N ATOM 1047 CA THR A 66 -4.921 6.320 5.980 1.00 3.80 C ATOM 1048 C THR A 66 -4.005 5.192 6.307 1.00 4.60 C ATOM 1049 O THR A 66 -4.105 4.652 7.408 1.00 5.33 O ATOM 1050 CB THR A 66 -4.580 7.455 6.901 1.00 2.85 C ATOM 1051 OG1 THR A 66 -5.397 8.602 6.716 1.00 2.15 O ATOM 1052 CG2 THR A 66 -3.102 7.816 6.681 1.00 3.40 C ATOM 0 H THR A 66 -6.647 5.853 6.983 1.00 4.48 H new ATOM 0 HA THR A 66 -4.765 6.600 4.938 1.00 3.80 H new ATOM 0 HB THR A 66 -4.763 7.125 7.924 1.00 2.85 H new ATOM 0 HG1 THR A 66 -5.125 9.302 7.346 1.00 2.15 H new ATOM 0 HG21 THR A 66 -2.827 8.640 7.339 1.00 3.40 H new ATOM 0 HG22 THR A 66 -2.479 6.950 6.904 1.00 3.40 H new ATOM 0 HG23 THR A 66 -2.951 8.114 5.644 1.00 3.40 H new ATOM 1060 N LEU A 67 -3.073 4.846 5.402 1.00 4.17 N ATOM 1061 CA LEU A 67 -2.065 3.862 5.649 1.00 3.85 C ATOM 1062 C LEU A 67 -0.728 4.512 5.757 1.00 3.80 C ATOM 1063 O LEU A 67 -0.552 5.685 5.431 1.00 5.54 O ATOM 1064 CB LEU A 67 -2.007 2.919 4.435 1.00 7.18 C ATOM 1065 CG LEU A 67 -3.139 1.913 4.166 1.00 9.67 C ATOM 1066 CD1 LEU A 67 -4.545 2.450 3.851 1.00 11.66 C ATOM 1067 CD2 LEU A 67 -2.664 1.003 3.021 1.00 8.12 C ATOM 0 H LEU A 67 -3.019 5.262 4.472 1.00 4.17 H new ATOM 0 HA LEU A 67 -2.303 3.332 6.571 1.00 3.85 H new ATOM 0 HB2 LEU A 67 -1.917 3.545 3.547 1.00 7.18 H new ATOM 0 HB3 LEU A 67 -1.083 2.347 4.517 1.00 7.18 H new ATOM 0 HG LEU A 67 -3.299 1.407 5.118 1.00 9.67 H new ATOM 0 HD11 LEU A 67 -5.225 1.614 3.687 1.00 11.66 H new ATOM 0 HD12 LEU A 67 -4.902 3.049 4.689 1.00 11.66 H new ATOM 0 HD13 LEU A 67 -4.506 3.068 2.954 1.00 11.66 H new ATOM 0 HD21 LEU A 67 -3.438 0.270 2.794 1.00 8.12 H new ATOM 0 HD22 LEU A 67 -2.465 1.606 2.135 1.00 8.12 H new ATOM 0 HD23 LEU A 67 -1.752 0.487 3.321 1.00 8.12 H new ATOM 1079 N HIS A 68 0.320 3.828 6.251 1.00 2.94 N ATOM 1080 CA HIS A 68 1.621 4.376 6.479 1.00 4.17 C ATOM 1081 C HIS A 68 2.618 3.521 5.777 1.00 5.32 C ATOM 1082 O HIS A 68 2.434 2.307 5.697 1.00 7.70 O ATOM 1083 CB HIS A 68 2.020 4.499 7.959 1.00 5.57 C ATOM 1084 CG HIS A 68 3.387 5.041 8.252 1.00 9.95 C ATOM 1085 ND1 HIS A 68 3.891 6.220 7.742 1.00 13.74 N ATOM 1086 CD2 HIS A 68 4.257 4.580 9.191 1.00 12.79 C ATOM 1087 CE1 HIS A 68 5.079 6.395 8.380 1.00 14.75 C ATOM 1088 NE2 HIS A 68 5.310 5.467 9.290 1.00 16.30 N ATOM 0 H HIS A 68 0.256 2.842 6.504 1.00 2.94 H new ATOM 0 HA HIS A 68 1.599 5.395 6.094 1.00 4.17 H new ATOM 0 HB2 HIS A 68 1.289 5.137 8.455 1.00 5.57 H new ATOM 0 HB3 HIS A 68 1.942 3.512 8.414 1.00 5.57 H new ATOM 0 HD1 HIS A 68 3.466 6.827 7.041 1.00 13.74 H new ATOM 0 HD2 HIS A 68 4.143 3.671 9.764 1.00 12.79 H new ATOM 0 HE1 HIS A 68 5.760 7.205 8.165 1.00 14.75 H new ATOM 1096 N LEU A 69 3.674 4.169 5.253 1.00 5.29 N ATOM 1097 CA LEU A 69 4.580 3.618 4.294 1.00 3.97 C ATOM 1098 C LEU A 69 5.958 3.656 4.860 1.00 5.07 C ATOM 1099 O LEU A 69 6.565 4.722 4.946 1.00 4.34 O ATOM 1100 CB LEU A 69 4.467 4.337 2.939 1.00 6.08 C ATOM 1101 CG LEU A 69 5.286 3.757 1.774 1.00 7.37 C ATOM 1102 CD1 LEU A 69 4.826 2.334 1.416 1.00 9.96 C ATOM 1103 CD2 LEU A 69 5.177 4.618 0.504 1.00 6.87 C ATOM 0 H LEU A 69 3.907 5.127 5.512 1.00 5.29 H new ATOM 0 HA LEU A 69 4.322 2.578 4.093 1.00 3.97 H new ATOM 0 HB2 LEU A 69 3.417 4.344 2.645 1.00 6.08 H new ATOM 0 HB3 LEU A 69 4.766 5.376 3.080 1.00 6.08 H new ATOM 0 HG LEU A 69 6.320 3.744 2.119 1.00 7.37 H new ATOM 0 HD11 LEU A 69 5.426 1.955 0.589 1.00 9.96 H new ATOM 0 HD12 LEU A 69 4.949 1.683 2.282 1.00 9.96 H new ATOM 0 HD13 LEU A 69 3.776 2.354 1.123 1.00 9.96 H new ATOM 0 HD21 LEU A 69 5.772 4.169 -0.292 1.00 6.87 H new ATOM 0 HD22 LEU A 69 4.135 4.674 0.191 1.00 6.87 H new ATOM 0 HD23 LEU A 69 5.548 5.622 0.712 1.00 6.87 H new ATOM 1115 N VAL A 70 6.449 2.497 5.334 1.00 4.29 N ATOM 1116 CA VAL A 70 7.781 2.360 5.835 1.00 6.26 C ATOM 1117 C VAL A 70 8.717 2.026 4.725 1.00 9.22 C ATOM 1118 O VAL A 70 8.521 1.048 4.005 1.00 9.36 O ATOM 1119 CB VAL A 70 7.798 1.422 7.006 1.00 8.69 C ATOM 1120 CG1 VAL A 70 9.239 0.977 7.305 1.00 9.76 C ATOM 1121 CG2 VAL A 70 7.270 2.269 8.176 1.00 8.54 C ATOM 0 H VAL A 70 5.907 1.634 5.370 1.00 4.29 H new ATOM 0 HA VAL A 70 8.148 3.307 6.231 1.00 6.26 H new ATOM 0 HB VAL A 70 7.207 0.523 6.829 1.00 8.69 H new ATOM 0 HG11 VAL A 70 9.240 0.297 8.157 1.00 9.76 H new ATOM 0 HG12 VAL A 70 9.651 0.468 6.433 1.00 9.76 H new ATOM 0 HG13 VAL A 70 9.849 1.850 7.537 1.00 9.76 H new ATOM 0 HG21 VAL A 70 7.246 1.663 9.082 1.00 8.54 H new ATOM 0 HG22 VAL A 70 7.925 3.126 8.329 1.00 8.54 H new ATOM 0 HG23 VAL A 70 6.263 2.618 7.947 1.00 8.54 H new ATOM 1131 N LEU A 71 9.820 2.787 4.614 1.00 12.71 N ATOM 1132 CA LEU A 71 10.611 2.634 3.432 1.00 16.06 C ATOM 1133 C LEU A 71 11.794 1.861 3.905 1.00 18.09 C ATOM 1134 O LEU A 71 12.094 1.736 5.092 1.00 19.26 O ATOM 1135 CB LEU A 71 10.920 4.020 2.841 1.00 17.10 C ATOM 1136 CG LEU A 71 9.763 4.757 2.145 1.00 19.37 C ATOM 1137 CD1 LEU A 71 10.113 6.167 1.641 1.00 19.57 C ATOM 1138 CD2 LEU A 71 9.282 3.994 0.899 1.00 17.51 C ATOM 0 H LEU A 71 10.151 3.469 5.296 1.00 12.71 H new ATOM 0 HA LEU A 71 10.132 2.104 2.609 1.00 16.06 H new ATOM 0 HB2 LEU A 71 11.292 4.656 3.645 1.00 17.10 H new ATOM 0 HB3 LEU A 71 11.732 3.908 2.122 1.00 17.10 H new ATOM 0 HG LEU A 71 9.004 4.823 2.925 1.00 19.37 H new ATOM 0 HD11 LEU A 71 9.239 6.611 1.165 1.00 19.57 H new ATOM 0 HD12 LEU A 71 10.422 6.788 2.482 1.00 19.57 H new ATOM 0 HD13 LEU A 71 10.927 6.104 0.919 1.00 19.57 H new ATOM 0 HD21 LEU A 71 8.464 4.541 0.430 1.00 17.51 H new ATOM 0 HD22 LEU A 71 10.106 3.897 0.192 1.00 17.51 H new ATOM 0 HD23 LEU A 71 8.935 3.003 1.191 1.00 17.51 H new ATOM 1150 N ARG A 72 12.500 1.258 2.933 1.00 21.47 N ATOM 1151 CA ARG A 72 13.652 0.449 3.181 1.00 25.83 C ATOM 1152 C ARG A 72 14.382 0.208 1.904 1.00 27.74 C ATOM 1153 O ARG A 72 13.976 0.724 0.864 1.00 30.65 O ATOM 1154 CB ARG A 72 13.300 -0.860 3.908 1.00 28.49 C ATOM 1155 CG ARG A 72 12.479 -1.894 3.135 1.00 31.79 C ATOM 1156 CD ARG A 72 12.903 -3.362 3.220 1.00 34.05 C ATOM 1157 NE ARG A 72 11.836 -4.172 2.567 1.00 35.08 N ATOM 1158 CZ ARG A 72 11.766 -5.529 2.688 1.00 34.67 C ATOM 1159 NH1 ARG A 72 12.619 -6.323 3.399 1.00 35.02 N ATOM 1160 NH2 ARG A 72 10.760 -6.094 1.958 1.00 34.97 N ATOM 0 H ARG A 72 12.262 1.336 1.944 1.00 21.47 H new ATOM 0 HA ARG A 72 14.313 0.991 3.857 1.00 25.83 H new ATOM 0 HB2 ARG A 72 14.231 -1.333 4.220 1.00 28.49 H new ATOM 0 HB3 ARG A 72 12.753 -0.605 4.815 1.00 28.49 H new ATOM 0 HG2 ARG A 72 11.447 -1.825 3.479 1.00 31.79 H new ATOM 0 HG3 ARG A 72 12.485 -1.606 2.084 1.00 31.79 H new ATOM 0 HD2 ARG A 72 13.860 -3.515 2.721 1.00 34.05 H new ATOM 0 HD3 ARG A 72 13.033 -3.665 4.259 1.00 34.05 H new ATOM 0 HE ARG A 72 11.130 -3.693 2.008 1.00 35.08 H new ATOM 0 HH11 ARG A 72 13.400 -5.907 3.906 1.00 35.02 H new ATOM 0 HH12 ARG A 72 12.475 -7.333 3.423 1.00 35.02 H new ATOM 0 HH21 ARG A 72 10.148 -5.506 1.392 1.00 34.97 H new ATOM 0 HH22 ARG A 72 10.621 -7.104 1.978 1.00 34.97 H new ATOM 1174 N LEU A 73 15.508 -0.526 1.961 1.00 28.93 N ATOM 1175 CA LEU A 73 16.336 -0.880 0.850 1.00 30.76 C ATOM 1176 C LEU A 73 16.267 -2.322 0.481 1.00 32.18 C ATOM 1177 O LEU A 73 16.055 -3.199 1.318 1.00 32.31 O ATOM 1178 CB LEU A 73 17.795 -0.403 0.938 1.00 30.53 C ATOM 1179 CG LEU A 73 17.891 1.059 1.406 1.00 30.16 C ATOM 1180 CD1 LEU A 73 19.280 1.319 2.012 1.00 29.11 C ATOM 1181 CD2 LEU A 73 17.650 1.978 0.197 1.00 29.57 C ATOM 0 H LEU A 73 15.863 -0.896 2.843 1.00 28.93 H new ATOM 0 HA LEU A 73 15.887 -0.311 0.036 1.00 30.76 H new ATOM 0 HB2 LEU A 73 18.345 -1.042 1.628 1.00 30.53 H new ATOM 0 HB3 LEU A 73 18.270 -0.504 -0.038 1.00 30.53 H new ATOM 0 HG LEU A 73 17.140 1.261 2.170 1.00 30.16 H new ATOM 0 HD11 LEU A 73 19.345 2.356 2.342 1.00 29.11 H new ATOM 0 HD12 LEU A 73 19.435 0.656 2.863 1.00 29.11 H new ATOM 0 HD13 LEU A 73 20.046 1.129 1.260 1.00 29.11 H new ATOM 0 HD21 LEU A 73 17.715 3.019 0.513 1.00 29.57 H new ATOM 0 HD22 LEU A 73 18.404 1.782 -0.565 1.00 29.57 H new ATOM 0 HD23 LEU A 73 16.660 1.785 -0.215 1.00 29.57 H new ATOM 1193 N ARG A 74 16.463 -2.625 -0.814 1.00 33.82 N ATOM 1194 CA ARG A 74 16.300 -3.935 -1.364 1.00 35.33 C ATOM 1195 C ARG A 74 17.092 -5.042 -0.759 1.00 36.22 C ATOM 1196 O ARG A 74 18.320 -4.982 -0.804 1.00 36.70 O ATOM 1197 CB ARG A 74 16.536 -3.890 -2.883 1.00 36.91 C ATOM 1198 CG ARG A 74 16.253 -5.165 -3.679 1.00 38.62 C ATOM 1199 CD ARG A 74 15.960 -4.939 -5.164 1.00 39.75 C ATOM 1200 NE ARG A 74 15.744 -6.282 -5.771 1.00 41.13 N ATOM 1201 CZ ARG A 74 15.503 -6.570 -7.084 1.00 41.91 C ATOM 1202 NH1 ARG A 74 15.858 -5.716 -8.087 1.00 42.75 N ATOM 1203 NH2 ARG A 74 14.749 -7.654 -7.432 1.00 41.93 N ATOM 0 H ARG A 74 16.746 -1.931 -1.505 1.00 33.82 H new ATOM 0 HA ARG A 74 15.272 -4.195 -1.111 1.00 35.33 H new ATOM 0 HB2 ARG A 74 15.919 -3.092 -3.296 1.00 36.91 H new ATOM 0 HB3 ARG A 74 17.576 -3.610 -3.054 1.00 36.91 H new ATOM 0 HG2 ARG A 74 17.111 -5.831 -3.589 1.00 38.62 H new ATOM 0 HG3 ARG A 74 15.403 -5.677 -3.229 1.00 38.62 H new ATOM 0 HD2 ARG A 74 15.079 -4.311 -5.293 1.00 39.75 H new ATOM 0 HD3 ARG A 74 16.791 -4.425 -5.648 1.00 39.75 H new ATOM 0 HE ARG A 74 15.780 -7.077 -5.133 1.00 41.13 H new ATOM 0 HH11 ARG A 74 16.318 -4.833 -7.866 1.00 42.75 H new ATOM 0 HH12 ARG A 74 15.664 -5.961 -9.058 1.00 42.75 H new ATOM 0 HH21 ARG A 74 14.359 -8.258 -6.708 1.00 41.93 H new ATOM 0 HH22 ARG A 74 14.575 -7.860 -8.416 1.00 41.93 H new ATOM 1217 N GLY A 75 16.399 -6.118 -0.345 1.00 36.31 N ATOM 1218 CA GLY A 75 17.098 -7.243 0.194 1.00 36.07 C ATOM 1219 C GLY A 75 16.318 -8.499 0.378 1.00 36.16 C ATOM 1220 O GLY A 75 16.752 -9.534 -0.126 1.00 36.26 O ATOM 0 H GLY A 75 15.384 -6.210 -0.381 1.00 36.31 H new ATOM 0 HA2 GLY A 75 17.943 -7.462 -0.459 1.00 36.07 H new ATOM 0 HA3 GLY A 75 17.509 -6.955 1.161 1.00 36.07 H new ATOM 1224 N GLY A 76 15.176 -8.539 1.087 1.00 36.05 N ATOM 1225 CA GLY A 76 14.260 -9.637 1.134 1.00 36.19 C ATOM 1226 C GLY A 76 13.117 -9.195 2.037 1.00 36.20 C ATOM 1227 O GLY A 76 12.024 -9.011 1.438 1.00 36.13 O ATOM 1228 OXT GLY A 76 13.181 -9.041 3.285 1.00 36.27 O ATOM 0 H GLY A 76 14.873 -7.754 1.664 1.00 36.05 H new ATOM 0 HA2 GLY A 76 13.896 -9.884 0.137 1.00 36.19 H new ATOM 0 HA3 GLY A 76 14.744 -10.531 1.527 1.00 36.19 H new TER 1232 GLY A 76