USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=17 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= 0.593 USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 165:sc= 1.69 (180deg=1.49) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.31) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -125:sc= 0.813 (180deg=-1.93!) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -85:sc= 0.201 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.145 USER MOD Single : A 25 ASN : amide:sc= -1.02 K(o=-1,f=-1.8!) USER MOD Single : A 27 LYS NZ :NH3+ -153:sc= 1.14 (180deg=1.07) USER MOD Single : A 29 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0352) USER MOD Single : A 31 GLN : amide:sc= -0.4 K(o=-0.4,f=-1) USER MOD Single : A 33 LYS NZ :NH3+ -161:sc= -0.0237 (180deg=-0.365) USER MOD Single : A 40 GLN : amide:sc= -0.226 K(o=-0.23,f=-2) USER MOD Single : A 41 GLN : amide:sc= 0.875 K(o=0.88,f=-0.35) 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 -55:sc= 1.26 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 30:sc= 0.695 USER MOD Single : A 60 ASN : amide:sc= -0.0665 X(o=-0.067,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 K(o=0,f=-0.87) USER MOD Single : A 63 LYS NZ :NH3+ -169:sc= 1.25 (180deg=1.03) USER MOD Single : A 65 SER OG : rot 98:sc= 0.653 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.131 X(o=-0.13,f=-0.051) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 13.023 -4.582 -4.020 1.00 0.78 N ATOM 2 CA MET A 1 12.843 -5.195 -2.685 1.00 0.70 C ATOM 3 C MET A 1 11.420 -5.574 -2.455 1.00 0.62 C ATOM 4 O MET A 1 10.571 -5.138 -3.231 1.00 0.68 O ATOM 5 CB MET A 1 13.067 -4.026 -1.711 1.00 0.75 C ATOM 6 CG MET A 1 12.241 -2.738 -1.662 1.00 0.79 C ATOM 7 SD MET A 1 12.910 -1.492 -0.522 1.00 1.10 S ATOM 8 CE MET A 1 11.395 -0.498 -0.408 1.00 0.84 C ATOM 0 H1 MET A 1 13.945 -4.103 -4.060 1.00 0.78 H new ATOM 0 H2 MET A 1 12.985 -5.322 -4.750 1.00 0.78 H new ATOM 0 H3 MET A 1 12.265 -3.890 -4.189 1.00 0.78 H new ATOM 0 HA MET A 1 13.492 -6.064 -2.577 1.00 0.70 H new ATOM 0 HB2 MET A 1 13.005 -4.457 -0.712 1.00 0.75 H new ATOM 0 HB3 MET A 1 14.100 -3.711 -1.859 1.00 0.75 H new ATOM 0 HG2 MET A 1 12.188 -2.311 -2.664 1.00 0.79 H new ATOM 0 HG3 MET A 1 11.221 -2.981 -1.364 1.00 0.79 H new ATOM 0 HE1 MET A 1 11.565 0.349 0.256 1.00 0.84 H new ATOM 0 HE2 MET A 1 11.124 -0.133 -1.399 1.00 0.84 H new ATOM 0 HE3 MET A 1 10.586 -1.112 -0.013 1.00 0.84 H new ATOM 20 N GLN A 2 11.123 -6.468 -1.495 1.00 0.59 N ATOM 21 CA GLN A 2 9.844 -7.064 -1.270 1.00 0.56 C ATOM 22 C GLN A 2 9.220 -6.337 -0.128 1.00 0.50 C ATOM 23 O GLN A 2 9.872 -6.267 0.913 1.00 0.60 O ATOM 24 CB GLN A 2 9.858 -8.579 -1.002 1.00 0.71 C ATOM 25 CG GLN A 2 10.490 -9.392 -2.134 1.00 1.15 C ATOM 26 CD GLN A 2 10.471 -10.884 -1.830 1.00 1.30 C ATOM 27 OE1 GLN A 2 9.812 -11.424 -0.944 1.00 1.87 O ATOM 28 NE2 GLN A 2 11.144 -11.655 -2.727 1.00 1.72 N ATOM 0 H GLN A 2 11.825 -6.796 -0.832 1.00 0.59 H new ATOM 0 HA GLN A 2 9.272 -6.970 -2.193 1.00 0.56 H new ATOM 0 HB2 GLN A 2 10.403 -8.772 -0.078 1.00 0.71 H new ATOM 0 HB3 GLN A 2 8.835 -8.922 -0.846 1.00 0.71 H new ATOM 0 HG2 GLN A 2 9.952 -9.202 -3.063 1.00 1.15 H new ATOM 0 HG3 GLN A 2 11.518 -9.064 -2.288 1.00 1.15 H new ATOM 0 HE21 GLN A 2 11.694 -11.216 -3.466 1.00 1.72 H new ATOM 0 HE22 GLN A 2 11.099 -12.672 -2.661 1.00 1.72 H new ATOM 37 N ILE A 3 7.943 -5.931 -0.239 1.00 0.44 N ATOM 38 CA ILE A 3 7.143 -5.484 0.859 1.00 0.42 C ATOM 39 C ILE A 3 5.845 -6.216 0.860 1.00 0.40 C ATOM 40 O ILE A 3 5.586 -6.824 -0.178 1.00 0.50 O ATOM 41 CB ILE A 3 6.890 -4.008 0.950 1.00 0.48 C ATOM 42 CG1 ILE A 3 6.225 -3.434 -0.312 1.00 0.55 C ATOM 43 CG2 ILE A 3 8.216 -3.266 1.185 1.00 0.61 C ATOM 44 CD1 ILE A 3 5.863 -1.953 -0.408 1.00 0.72 C ATOM 0 H ILE A 3 7.447 -5.913 -1.130 1.00 0.44 H new ATOM 0 HA ILE A 3 7.743 -5.709 1.741 1.00 0.42 H new ATOM 0 HB ILE A 3 6.204 -3.861 1.785 1.00 0.48 H new ATOM 0 HG12 ILE A 3 6.886 -3.656 -1.150 1.00 0.55 H new ATOM 0 HG13 ILE A 3 5.306 -3.998 -0.473 1.00 0.55 H new ATOM 0 HG21 ILE A 3 8.027 -2.195 1.250 1.00 0.61 H new ATOM 0 HG22 ILE A 3 8.667 -3.612 2.115 1.00 0.61 H new ATOM 0 HG23 ILE A 3 8.896 -3.464 0.356 1.00 0.61 H new ATOM 0 HD11 ILE A 3 5.405 -1.752 -1.376 1.00 0.72 H new ATOM 0 HD12 ILE A 3 5.161 -1.698 0.386 1.00 0.72 H new ATOM 0 HD13 ILE A 3 6.765 -1.350 -0.302 1.00 0.72 H new ATOM 56 N PHE A 4 5.125 -6.323 1.991 1.00 0.37 N ATOM 57 CA PHE A 4 3.875 -7.012 2.083 1.00 0.38 C ATOM 58 C PHE A 4 2.732 -6.067 2.225 1.00 0.39 C ATOM 59 O PHE A 4 2.816 -4.994 2.821 1.00 0.60 O ATOM 60 CB PHE A 4 3.993 -7.896 3.336 1.00 0.45 C ATOM 61 CG PHE A 4 5.135 -8.849 3.240 1.00 0.51 C ATOM 62 CD1 PHE A 4 5.470 -9.542 2.102 1.00 1.16 C ATOM 63 CD2 PHE A 4 6.027 -8.762 4.284 1.00 1.30 C ATOM 64 CE1 PHE A 4 6.652 -10.242 2.041 1.00 1.23 C ATOM 65 CE2 PHE A 4 7.145 -9.562 4.280 1.00 1.40 C ATOM 66 CZ PHE A 4 7.491 -10.234 3.131 1.00 0.85 C ATOM 0 H PHE A 4 5.425 -5.914 2.876 1.00 0.37 H new ATOM 0 HA PHE A 4 3.679 -7.590 1.180 1.00 0.38 H new ATOM 0 HB2 PHE A 4 4.121 -7.264 4.215 1.00 0.45 H new ATOM 0 HB3 PHE A 4 3.066 -8.453 3.476 1.00 0.45 H new ATOM 0 HD1 PHE A 4 4.803 -9.537 1.253 1.00 1.16 H new ATOM 0 HD2 PHE A 4 5.851 -8.073 5.097 1.00 1.30 H new ATOM 0 HE1 PHE A 4 6.918 -10.791 1.150 1.00 1.23 H new ATOM 0 HE2 PHE A 4 7.746 -9.662 5.171 1.00 1.40 H new ATOM 0 HZ PHE A 4 8.432 -10.761 3.084 1.00 0.85 H new ATOM 76 N VAL A 5 1.592 -6.421 1.604 1.00 0.35 N ATOM 77 CA VAL A 5 0.395 -5.674 1.833 1.00 0.35 C ATOM 78 C VAL A 5 -0.607 -6.663 2.319 1.00 0.35 C ATOM 79 O VAL A 5 -0.855 -7.657 1.638 1.00 0.46 O ATOM 80 CB VAL A 5 -0.181 -4.945 0.655 1.00 0.44 C ATOM 81 CG1 VAL A 5 -1.263 -4.009 1.221 1.00 0.58 C ATOM 82 CG2 VAL A 5 0.964 -4.163 -0.009 1.00 0.56 C ATOM 0 H VAL A 5 1.499 -7.205 0.958 1.00 0.35 H new ATOM 0 HA VAL A 5 0.644 -4.879 2.536 1.00 0.35 H new ATOM 0 HB VAL A 5 -0.623 -5.601 -0.095 1.00 0.44 H new ATOM 0 HG11 VAL A 5 -1.721 -3.448 0.406 1.00 0.58 H new ATOM 0 HG12 VAL A 5 -2.025 -4.600 1.729 1.00 0.58 H new ATOM 0 HG13 VAL A 5 -0.810 -3.315 1.929 1.00 0.58 H new ATOM 0 HG21 VAL A 5 0.580 -3.619 -0.872 1.00 0.56 H new ATOM 0 HG22 VAL A 5 1.385 -3.457 0.707 1.00 0.56 H new ATOM 0 HG23 VAL A 5 1.739 -4.858 -0.333 1.00 0.56 H new ATOM 92 N LYS A 6 -1.167 -6.361 3.504 1.00 0.36 N ATOM 93 CA LYS A 6 -2.163 -7.206 4.088 1.00 0.39 C ATOM 94 C LYS A 6 -3.534 -6.641 4.233 1.00 0.46 C ATOM 95 O LYS A 6 -3.713 -5.450 4.482 1.00 0.53 O ATOM 96 CB LYS A 6 -1.696 -7.429 5.535 1.00 0.54 C ATOM 97 CG LYS A 6 -2.472 -8.550 6.231 1.00 1.22 C ATOM 98 CD LYS A 6 -2.191 -8.606 7.734 1.00 1.37 C ATOM 99 CE LYS A 6 -3.122 -9.511 8.544 1.00 1.93 C ATOM 100 NZ LYS A 6 -2.667 -9.691 9.940 1.00 2.09 N ATOM 0 H LYS A 6 -0.932 -5.536 4.056 1.00 0.36 H new ATOM 0 HA LYS A 6 -2.247 -8.069 3.428 1.00 0.39 H new ATOM 0 HB2 LYS A 6 -0.633 -7.670 5.538 1.00 0.54 H new ATOM 0 HB3 LYS A 6 -1.815 -6.504 6.099 1.00 0.54 H new ATOM 0 HG2 LYS A 6 -3.540 -8.404 6.069 1.00 1.22 H new ATOM 0 HG3 LYS A 6 -2.208 -9.506 5.779 1.00 1.22 H new ATOM 0 HD2 LYS A 6 -1.165 -8.943 7.882 1.00 1.37 H new ATOM 0 HD3 LYS A 6 -2.255 -7.595 8.136 1.00 1.37 H new ATOM 0 HE2 LYS A 6 -4.126 -9.086 8.545 1.00 1.93 H new ATOM 0 HE3 LYS A 6 -3.189 -10.485 8.059 1.00 1.93 H new ATOM 0 HZ1 LYS A 6 -3.332 -10.312 10.445 1.00 2.09 H new ATOM 0 HZ2 LYS A 6 -1.720 -10.122 9.944 1.00 2.09 H new ATOM 0 HZ3 LYS A 6 -2.628 -8.766 10.415 1.00 2.09 H new ATOM 114 N THR A 7 -4.513 -7.489 3.870 1.00 0.58 N ATOM 115 CA THR A 7 -5.898 -7.139 3.948 1.00 0.78 C ATOM 116 C THR A 7 -6.408 -7.019 5.343 1.00 0.94 C ATOM 117 O THR A 7 -5.730 -7.185 6.355 1.00 0.99 O ATOM 118 CB THR A 7 -6.727 -7.774 2.871 1.00 0.90 C ATOM 119 OG1 THR A 7 -6.906 -9.164 3.104 1.00 0.90 O ATOM 120 CG2 THR A 7 -6.180 -7.447 1.471 1.00 0.92 C ATOM 0 H THR A 7 -4.341 -8.431 3.517 1.00 0.58 H new ATOM 0 HA THR A 7 -6.028 -6.096 3.657 1.00 0.78 H new ATOM 0 HB THR A 7 -7.725 -7.337 2.907 1.00 0.90 H new ATOM 0 HG1 THR A 7 -7.451 -9.548 2.386 1.00 0.90 H new ATOM 0 HG21 THR A 7 -6.805 -7.923 0.716 1.00 0.92 H new ATOM 0 HG22 THR A 7 -6.188 -6.367 1.320 1.00 0.92 H new ATOM 0 HG23 THR A 7 -5.159 -7.818 1.384 1.00 0.92 H new ATOM 128 N LEU A 8 -7.722 -6.782 5.508 1.00 1.17 N ATOM 129 CA LEU A 8 -8.328 -6.960 6.791 1.00 1.39 C ATOM 130 C LEU A 8 -8.857 -8.334 7.024 1.00 1.44 C ATOM 131 O LEU A 8 -8.898 -8.834 8.147 1.00 1.60 O ATOM 132 CB LEU A 8 -9.473 -5.947 6.947 1.00 1.66 C ATOM 133 CG LEU A 8 -9.096 -4.455 6.938 1.00 2.11 C ATOM 134 CD1 LEU A 8 -10.373 -3.610 6.808 1.00 2.53 C ATOM 135 CD2 LEU A 8 -8.335 -4.015 8.200 1.00 2.43 C ATOM 0 H LEU A 8 -8.354 -6.473 4.769 1.00 1.17 H new ATOM 0 HA LEU A 8 -7.545 -6.800 7.532 1.00 1.39 H new ATOM 0 HB2 LEU A 8 -10.189 -6.120 6.144 1.00 1.66 H new ATOM 0 HB3 LEU A 8 -9.988 -6.160 7.884 1.00 1.66 H new ATOM 0 HG LEU A 8 -8.430 -4.302 6.088 1.00 2.11 H new ATOM 0 HD11 LEU A 8 -10.110 -2.552 6.801 1.00 2.53 H new ATOM 0 HD12 LEU A 8 -10.884 -3.863 5.879 1.00 2.53 H new ATOM 0 HD13 LEU A 8 -11.032 -3.815 7.652 1.00 2.53 H new ATOM 0 HD21 LEU A 8 -8.099 -2.953 8.131 1.00 2.43 H new ATOM 0 HD22 LEU A 8 -8.955 -4.192 9.079 1.00 2.43 H new ATOM 0 HD23 LEU A 8 -7.411 -4.587 8.286 1.00 2.43 H new ATOM 147 N THR A 9 -9.360 -9.005 5.974 1.00 1.41 N ATOM 148 CA THR A 9 -9.962 -10.301 6.028 1.00 1.51 C ATOM 149 C THR A 9 -9.000 -11.425 6.202 1.00 1.37 C ATOM 150 O THR A 9 -9.107 -12.261 7.098 1.00 1.62 O ATOM 151 CB THR A 9 -10.842 -10.580 4.845 1.00 1.65 C ATOM 152 OG1 THR A 9 -10.220 -10.367 3.587 1.00 1.89 O ATOM 153 CG2 THR A 9 -12.003 -9.575 4.916 1.00 2.08 C ATOM 0 H THR A 9 -9.346 -8.619 5.030 1.00 1.41 H new ATOM 0 HA THR A 9 -10.573 -10.258 6.930 1.00 1.51 H new ATOM 0 HB THR A 9 -11.128 -11.630 4.900 1.00 1.65 H new ATOM 0 HG1 THR A 9 -10.855 -10.571 2.869 1.00 1.89 H new ATOM 0 HG21 THR A 9 -12.676 -9.736 4.074 1.00 2.08 H new ATOM 0 HG22 THR A 9 -12.549 -9.715 5.849 1.00 2.08 H new ATOM 0 HG23 THR A 9 -11.608 -8.560 4.876 1.00 2.08 H new ATOM 161 N GLY A 10 -8.023 -11.510 5.282 1.00 1.18 N ATOM 162 CA GLY A 10 -7.010 -12.499 5.482 1.00 1.22 C ATOM 163 C GLY A 10 -6.045 -12.809 4.389 1.00 0.99 C ATOM 164 O GLY A 10 -5.587 -13.941 4.239 1.00 1.31 O ATOM 0 H GLY A 10 -7.933 -10.932 4.447 1.00 1.18 H new ATOM 0 HA2 GLY A 10 -6.428 -12.195 6.352 1.00 1.22 H new ATOM 0 HA3 GLY A 10 -7.513 -13.430 5.744 1.00 1.22 H new ATOM 168 N LYS A 11 -5.735 -11.789 3.568 1.00 0.73 N ATOM 169 CA LYS A 11 -4.893 -12.031 2.438 1.00 0.60 C ATOM 170 C LYS A 11 -3.672 -11.179 2.477 1.00 0.51 C ATOM 171 O LYS A 11 -3.676 -9.964 2.668 1.00 0.63 O ATOM 172 CB LYS A 11 -5.621 -11.625 1.146 1.00 0.75 C ATOM 173 CG LYS A 11 -4.931 -12.157 -0.112 1.00 0.87 C ATOM 174 CD LYS A 11 -5.553 -11.608 -1.397 1.00 1.04 C ATOM 175 CE LYS A 11 -4.778 -12.084 -2.627 1.00 1.30 C ATOM 176 NZ LYS A 11 -5.577 -11.663 -3.800 1.00 1.40 N ATOM 0 H LYS A 11 -6.055 -10.827 3.680 1.00 0.73 H new ATOM 0 HA LYS A 11 -4.637 -13.090 2.463 1.00 0.60 H new ATOM 0 HB2 LYS A 11 -6.645 -11.997 1.179 1.00 0.75 H new ATOM 0 HB3 LYS A 11 -5.678 -10.538 1.092 1.00 0.75 H new ATOM 0 HG2 LYS A 11 -3.874 -11.893 -0.082 1.00 0.87 H new ATOM 0 HG3 LYS A 11 -4.987 -13.245 -0.121 1.00 0.87 H new ATOM 0 HD2 LYS A 11 -6.592 -11.931 -1.470 1.00 1.04 H new ATOM 0 HD3 LYS A 11 -5.559 -10.518 -1.366 1.00 1.04 H new ATOM 0 HE2 LYS A 11 -3.781 -11.643 -2.655 1.00 1.30 H new ATOM 0 HE3 LYS A 11 -4.648 -13.166 -2.612 1.00 1.30 H new ATOM 0 HZ1 LYS A 11 -5.778 -12.490 -4.398 1.00 1.40 H new ATOM 0 HZ2 LYS A 11 -6.472 -11.243 -3.478 1.00 1.40 H new ATOM 0 HZ3 LYS A 11 -5.043 -10.960 -4.350 1.00 1.40 H new ATOM 190 N THR A 12 -2.497 -11.818 2.330 1.00 0.49 N ATOM 191 CA THR A 12 -1.280 -11.079 2.203 1.00 0.48 C ATOM 192 C THR A 12 -0.803 -11.049 0.792 1.00 0.52 C ATOM 193 O THR A 12 -0.576 -12.088 0.172 1.00 0.72 O ATOM 194 CB THR A 12 -0.153 -11.392 3.143 1.00 0.64 C ATOM 195 OG1 THR A 12 -0.582 -11.330 4.495 1.00 0.77 O ATOM 196 CG2 THR A 12 1.079 -10.482 3.005 1.00 0.78 C ATOM 0 H THR A 12 -2.390 -12.832 2.299 1.00 0.49 H new ATOM 0 HA THR A 12 -1.589 -10.086 2.529 1.00 0.48 H new ATOM 0 HB THR A 12 0.148 -12.401 2.861 1.00 0.64 H new ATOM 0 HG1 THR A 12 0.170 -11.540 5.087 1.00 0.77 H new ATOM 0 HG21 THR A 12 1.838 -10.786 3.725 1.00 0.78 H new ATOM 0 HG22 THR A 12 1.482 -10.566 1.996 1.00 0.78 H new ATOM 0 HG23 THR A 12 0.791 -9.448 3.196 1.00 0.78 H new ATOM 204 N ILE A 13 -0.467 -9.855 0.272 1.00 0.48 N ATOM 205 CA ILE A 13 0.070 -9.538 -1.015 1.00 0.55 C ATOM 206 C ILE A 13 1.537 -9.326 -0.860 1.00 0.51 C ATOM 207 O ILE A 13 1.877 -8.732 0.162 1.00 0.56 O ATOM 208 CB ILE A 13 -0.614 -8.309 -1.532 1.00 0.69 C ATOM 209 CG1 ILE A 13 -2.099 -8.365 -1.135 1.00 1.15 C ATOM 210 CG2 ILE A 13 -0.453 -8.252 -3.061 1.00 1.13 C ATOM 211 CD1 ILE A 13 -2.972 -7.220 -1.644 1.00 1.55 C ATOM 0 H ILE A 13 -0.589 -9.008 0.828 1.00 0.48 H new ATOM 0 HA ILE A 13 -0.096 -10.343 -1.731 1.00 0.55 H new ATOM 0 HB ILE A 13 -0.171 -7.410 -1.103 1.00 0.69 H new ATOM 0 HG12 ILE A 13 -2.517 -9.304 -1.499 1.00 1.15 H new ATOM 0 HG13 ILE A 13 -2.163 -8.388 -0.047 1.00 1.15 H new ATOM 0 HG21 ILE A 13 -0.948 -7.360 -3.446 1.00 1.13 H new ATOM 0 HG22 ILE A 13 0.607 -8.217 -3.314 1.00 1.13 H new ATOM 0 HG23 ILE A 13 -0.903 -9.138 -3.508 1.00 1.13 H new ATOM 0 HD11 ILE A 13 -3.997 -7.365 -1.303 1.00 1.55 H new ATOM 0 HD12 ILE A 13 -2.592 -6.274 -1.259 1.00 1.55 H new ATOM 0 HD13 ILE A 13 -2.951 -7.203 -2.734 1.00 1.55 H new ATOM 223 N THR A 14 2.409 -9.596 -1.848 1.00 0.55 N ATOM 224 CA THR A 14 3.795 -9.247 -1.779 1.00 0.54 C ATOM 225 C THR A 14 4.053 -8.404 -2.981 1.00 0.55 C ATOM 226 O THR A 14 3.752 -8.870 -4.079 1.00 0.72 O ATOM 227 CB THR A 14 4.806 -10.354 -1.822 1.00 0.67 C ATOM 228 OG1 THR A 14 4.604 -11.253 -0.741 1.00 1.08 O ATOM 229 CG2 THR A 14 6.244 -9.816 -1.773 1.00 1.03 C ATOM 0 H THR A 14 2.146 -10.067 -2.714 1.00 0.55 H new ATOM 0 HA THR A 14 3.930 -8.786 -0.801 1.00 0.54 H new ATOM 0 HB THR A 14 4.668 -10.878 -2.768 1.00 0.67 H new ATOM 0 HG1 THR A 14 5.060 -10.913 0.057 1.00 1.08 H new ATOM 0 HG21 THR A 14 6.946 -10.649 -1.806 1.00 1.03 H new ATOM 0 HG22 THR A 14 6.417 -9.162 -2.627 1.00 1.03 H new ATOM 0 HG23 THR A 14 6.391 -9.254 -0.850 1.00 1.03 H new ATOM 237 N LEU A 15 4.703 -7.241 -2.801 1.00 0.50 N ATOM 238 CA LEU A 15 5.010 -6.331 -3.861 1.00 0.55 C ATOM 239 C LEU A 15 6.468 -6.085 -4.047 1.00 0.52 C ATOM 240 O LEU A 15 7.070 -5.643 -3.070 1.00 0.58 O ATOM 241 CB LEU A 15 4.327 -4.987 -3.557 1.00 0.69 C ATOM 242 CG LEU A 15 2.821 -4.952 -3.249 1.00 0.76 C ATOM 243 CD1 LEU A 15 2.423 -3.469 -3.156 1.00 1.38 C ATOM 244 CD2 LEU A 15 2.066 -5.713 -4.351 1.00 1.55 C ATOM 0 H LEU A 15 5.026 -6.923 -1.887 1.00 0.50 H new ATOM 0 HA LEU A 15 4.648 -6.787 -4.783 1.00 0.55 H new ATOM 0 HB2 LEU A 15 4.844 -4.544 -2.706 1.00 0.69 H new ATOM 0 HB3 LEU A 15 4.500 -4.333 -4.411 1.00 0.69 H new ATOM 0 HG LEU A 15 2.569 -5.442 -2.309 1.00 0.76 H new ATOM 0 HD11 LEU A 15 1.358 -3.391 -2.938 1.00 1.38 H new ATOM 0 HD12 LEU A 15 2.993 -2.989 -2.360 1.00 1.38 H new ATOM 0 HD13 LEU A 15 2.636 -2.975 -4.104 1.00 1.38 H new ATOM 0 HD21 LEU A 15 0.997 -5.693 -4.140 1.00 1.55 H new ATOM 0 HD22 LEU A 15 2.255 -5.240 -5.315 1.00 1.55 H new ATOM 0 HD23 LEU A 15 2.411 -6.747 -4.381 1.00 1.55 H new ATOM 256 N GLU A 16 6.997 -6.225 -5.276 1.00 0.59 N ATOM 257 CA GLU A 16 8.288 -5.751 -5.669 1.00 0.63 C ATOM 258 C GLU A 16 8.358 -4.297 -5.990 1.00 0.65 C ATOM 259 O GLU A 16 7.799 -3.808 -6.970 1.00 0.81 O ATOM 260 CB GLU A 16 8.818 -6.612 -6.830 1.00 0.76 C ATOM 261 CG GLU A 16 10.265 -6.267 -7.188 1.00 1.41 C ATOM 262 CD GLU A 16 11.222 -7.247 -6.525 1.00 1.52 C ATOM 263 OE1 GLU A 16 10.853 -8.452 -6.488 1.00 1.92 O ATOM 264 OE2 GLU A 16 12.249 -6.815 -5.936 1.00 1.95 O ATOM 0 H GLU A 16 6.499 -6.692 -6.033 1.00 0.59 H new ATOM 0 HA GLU A 16 8.931 -5.858 -4.795 1.00 0.63 H new ATOM 0 HB2 GLU A 16 8.754 -7.666 -6.558 1.00 0.76 H new ATOM 0 HB3 GLU A 16 8.184 -6.469 -7.705 1.00 0.76 H new ATOM 0 HG2 GLU A 16 10.396 -6.296 -8.270 1.00 1.41 H new ATOM 0 HG3 GLU A 16 10.494 -5.251 -6.866 1.00 1.41 H new ATOM 271 N VAL A 17 9.063 -3.487 -5.181 1.00 0.61 N ATOM 272 CA VAL A 17 9.085 -2.060 -5.269 1.00 0.63 C ATOM 273 C VAL A 17 10.527 -1.697 -5.168 1.00 0.65 C ATOM 274 O VAL A 17 11.351 -2.569 -4.897 1.00 0.76 O ATOM 275 CB VAL A 17 8.374 -1.398 -4.127 1.00 0.70 C ATOM 276 CG1 VAL A 17 6.893 -1.816 -4.143 1.00 0.96 C ATOM 277 CG2 VAL A 17 8.907 -1.989 -2.810 1.00 0.92 C ATOM 0 H VAL A 17 9.648 -3.846 -4.427 1.00 0.61 H new ATOM 0 HA VAL A 17 8.593 -1.738 -6.187 1.00 0.63 H new ATOM 0 HB VAL A 17 8.513 -0.320 -4.209 1.00 0.70 H new ATOM 0 HG11 VAL A 17 6.371 -1.337 -3.314 1.00 0.96 H new ATOM 0 HG12 VAL A 17 6.438 -1.508 -5.085 1.00 0.96 H new ATOM 0 HG13 VAL A 17 6.819 -2.899 -4.041 1.00 0.96 H new ATOM 0 HG21 VAL A 17 8.400 -1.518 -1.968 1.00 0.92 H new ATOM 0 HG22 VAL A 17 8.720 -3.063 -2.791 1.00 0.92 H new ATOM 0 HG23 VAL A 17 9.979 -1.806 -2.736 1.00 0.92 H new ATOM 287 N GLU A 18 10.919 -0.419 -5.318 1.00 0.68 N ATOM 288 CA GLU A 18 12.215 0.065 -4.958 1.00 0.74 C ATOM 289 C GLU A 18 11.958 1.185 -4.009 1.00 0.71 C ATOM 290 O GLU A 18 10.767 1.428 -3.826 1.00 0.74 O ATOM 291 CB GLU A 18 13.066 0.597 -6.123 1.00 0.88 C ATOM 292 CG GLU A 18 13.262 -0.507 -7.166 1.00 1.16 C ATOM 293 CD GLU A 18 14.312 -0.135 -8.202 1.00 1.71 C ATOM 294 OE1 GLU A 18 15.474 0.165 -7.821 1.00 2.35 O ATOM 295 OE2 GLU A 18 13.916 -0.185 -9.397 1.00 2.33 O ATOM 0 H GLU A 18 10.311 0.303 -5.704 1.00 0.68 H new ATOM 0 HA GLU A 18 12.790 -0.766 -4.550 1.00 0.74 H new ATOM 0 HB2 GLU A 18 12.578 1.458 -6.579 1.00 0.88 H new ATOM 0 HB3 GLU A 18 14.033 0.937 -5.754 1.00 0.88 H new ATOM 0 HG2 GLU A 18 13.557 -1.429 -6.666 1.00 1.16 H new ATOM 0 HG3 GLU A 18 12.314 -0.705 -7.666 1.00 1.16 H new ATOM 302 N PRO A 19 12.788 1.868 -3.277 1.00 0.74 N ATOM 303 CA PRO A 19 12.307 2.880 -2.382 1.00 0.74 C ATOM 304 C PRO A 19 11.903 4.146 -3.056 1.00 0.70 C ATOM 305 O PRO A 19 11.376 5.054 -2.415 1.00 0.74 O ATOM 306 CB PRO A 19 13.541 3.198 -1.542 1.00 0.86 C ATOM 307 CG PRO A 19 14.414 1.933 -1.536 1.00 0.95 C ATOM 308 CD PRO A 19 14.032 1.241 -2.854 1.00 0.82 C ATOM 0 HA PRO A 19 11.425 2.524 -1.850 1.00 0.74 H new ATOM 0 HB2 PRO A 19 14.087 4.042 -1.962 1.00 0.86 H new ATOM 0 HB3 PRO A 19 13.256 3.476 -0.527 1.00 0.86 H new ATOM 0 HG2 PRO A 19 15.476 2.176 -1.501 1.00 0.95 H new ATOM 0 HG3 PRO A 19 14.203 1.301 -0.673 1.00 0.95 H new ATOM 0 HD2 PRO A 19 14.811 1.370 -3.605 1.00 0.82 H new ATOM 0 HD3 PRO A 19 13.902 0.168 -2.711 1.00 0.82 H new ATOM 316 N SER A 20 12.178 4.260 -4.368 1.00 0.70 N ATOM 317 CA SER A 20 11.908 5.334 -5.272 1.00 0.74 C ATOM 318 C SER A 20 10.510 5.233 -5.779 1.00 0.71 C ATOM 319 O SER A 20 9.965 6.187 -6.332 1.00 0.80 O ATOM 320 CB SER A 20 12.855 5.455 -6.477 1.00 0.89 C ATOM 321 OG SER A 20 13.147 4.252 -7.172 1.00 1.45 O ATOM 0 H SER A 20 12.651 3.497 -4.852 1.00 0.70 H new ATOM 0 HA SER A 20 12.069 6.232 -4.676 1.00 0.74 H new ATOM 0 HB2 SER A 20 12.420 6.161 -7.184 1.00 0.89 H new ATOM 0 HB3 SER A 20 13.794 5.887 -6.132 1.00 0.89 H new ATOM 0 HG SER A 20 13.754 4.444 -7.917 1.00 1.45 H new ATOM 327 N ASP A 21 9.859 4.068 -5.617 1.00 0.70 N ATOM 328 CA ASP A 21 8.484 3.929 -5.981 1.00 0.73 C ATOM 329 C ASP A 21 7.552 4.817 -5.230 1.00 0.64 C ATOM 330 O ASP A 21 7.653 4.968 -4.014 1.00 0.66 O ATOM 331 CB ASP A 21 8.052 2.461 -5.825 1.00 0.87 C ATOM 332 CG ASP A 21 8.316 1.792 -7.167 1.00 1.05 C ATOM 333 OD1 ASP A 21 7.512 1.895 -8.131 1.00 1.50 O ATOM 334 OD2 ASP A 21 9.312 1.021 -7.127 1.00 1.69 O ATOM 0 H ASP A 21 10.284 3.223 -5.234 1.00 0.70 H new ATOM 0 HA ASP A 21 8.416 4.245 -7.022 1.00 0.73 H new ATOM 0 HB2 ASP A 21 8.615 1.973 -5.030 1.00 0.87 H new ATOM 0 HB3 ASP A 21 6.998 2.392 -5.557 1.00 0.87 H new ATOM 339 N THR A 22 6.524 5.415 -5.860 1.00 0.63 N ATOM 340 CA THR A 22 5.474 6.166 -5.246 1.00 0.58 C ATOM 341 C THR A 22 4.315 5.375 -4.743 1.00 0.53 C ATOM 342 O THR A 22 4.142 4.180 -4.979 1.00 0.58 O ATOM 343 CB THR A 22 4.964 7.336 -6.033 1.00 0.63 C ATOM 344 OG1 THR A 22 4.081 6.911 -7.062 1.00 0.70 O ATOM 345 CG2 THR A 22 6.104 8.105 -6.722 1.00 0.75 C ATOM 0 H THR A 22 6.421 5.369 -6.874 1.00 0.63 H new ATOM 0 HA THR A 22 6.012 6.553 -4.380 1.00 0.58 H new ATOM 0 HB THR A 22 4.454 7.979 -5.315 1.00 0.63 H new ATOM 0 HG1 THR A 22 3.760 7.691 -7.561 1.00 0.70 H new ATOM 0 HG21 THR A 22 5.691 8.944 -7.281 1.00 0.75 H new ATOM 0 HG22 THR A 22 6.799 8.477 -5.969 1.00 0.75 H new ATOM 0 HG23 THR A 22 6.632 7.439 -7.405 1.00 0.75 H new ATOM 353 N ILE A 23 3.485 6.001 -3.891 1.00 0.51 N ATOM 354 CA ILE A 23 2.262 5.411 -3.443 1.00 0.48 C ATOM 355 C ILE A 23 1.235 5.177 -4.498 1.00 0.48 C ATOM 356 O ILE A 23 0.553 4.154 -4.490 1.00 0.51 O ATOM 357 CB ILE A 23 1.772 6.407 -2.436 1.00 0.52 C ATOM 358 CG1 ILE A 23 2.787 6.746 -1.331 1.00 0.60 C ATOM 359 CG2 ILE A 23 0.404 6.064 -1.822 1.00 0.61 C ATOM 360 CD1 ILE A 23 3.205 5.628 -0.376 1.00 0.73 C ATOM 0 H ILE A 23 3.664 6.929 -3.508 1.00 0.51 H new ATOM 0 HA ILE A 23 2.437 4.405 -3.061 1.00 0.48 H new ATOM 0 HB ILE A 23 1.641 7.307 -3.037 1.00 0.52 H new ATOM 0 HG12 ILE A 23 3.687 7.130 -1.810 1.00 0.60 H new ATOM 0 HG13 ILE A 23 2.372 7.558 -0.734 1.00 0.60 H new ATOM 0 HG21 ILE A 23 0.124 6.835 -1.104 1.00 0.61 H new ATOM 0 HG22 ILE A 23 -0.346 6.013 -2.611 1.00 0.61 H new ATOM 0 HG23 ILE A 23 0.464 5.101 -1.315 1.00 0.61 H new ATOM 0 HD11 ILE A 23 3.923 6.016 0.347 1.00 0.73 H new ATOM 0 HD12 ILE A 23 2.328 5.252 0.150 1.00 0.73 H new ATOM 0 HD13 ILE A 23 3.663 4.817 -0.943 1.00 0.73 H new ATOM 372 N GLU A 24 1.292 5.954 -5.593 1.00 0.50 N ATOM 373 CA GLU A 24 0.577 5.667 -6.799 1.00 0.53 C ATOM 374 C GLU A 24 1.147 4.561 -7.618 1.00 0.50 C ATOM 375 O GLU A 24 0.337 3.881 -8.246 1.00 0.55 O ATOM 376 CB GLU A 24 0.516 6.903 -7.712 1.00 0.64 C ATOM 377 CG GLU A 24 -0.294 8.083 -7.171 1.00 0.95 C ATOM 378 CD GLU A 24 -0.272 9.280 -8.111 1.00 1.05 C ATOM 379 OE1 GLU A 24 0.505 9.172 -9.095 1.00 1.56 O ATOM 380 OE2 GLU A 24 -1.003 10.288 -7.913 1.00 1.62 O ATOM 0 H GLU A 24 1.851 6.806 -5.642 1.00 0.50 H new ATOM 0 HA GLU A 24 -0.408 5.361 -6.447 1.00 0.53 H new ATOM 0 HB2 GLU A 24 1.534 7.242 -7.904 1.00 0.64 H new ATOM 0 HB3 GLU A 24 0.093 6.604 -8.671 1.00 0.64 H new ATOM 0 HG2 GLU A 24 -1.325 7.769 -7.010 1.00 0.95 H new ATOM 0 HG3 GLU A 24 0.104 8.379 -6.200 1.00 0.95 H new ATOM 387 N ASN A 25 2.473 4.335 -7.628 1.00 0.51 N ATOM 388 CA ASN A 25 3.004 3.200 -8.317 1.00 0.52 C ATOM 389 C ASN A 25 2.572 1.943 -7.646 1.00 0.47 C ATOM 390 O ASN A 25 2.156 0.982 -8.293 1.00 0.53 O ATOM 391 CB ASN A 25 4.536 3.098 -8.406 1.00 0.64 C ATOM 392 CG ASN A 25 5.084 4.315 -9.138 1.00 1.23 C ATOM 393 OD1 ASN A 25 4.329 4.987 -9.840 1.00 2.13 O ATOM 394 ND2 ASN A 25 6.402 4.550 -8.902 1.00 1.57 N ATOM 0 H ASN A 25 3.166 4.926 -7.168 1.00 0.51 H new ATOM 0 HA ASN A 25 2.617 3.335 -9.327 1.00 0.52 H new ATOM 0 HB2 ASN A 25 4.966 3.038 -7.406 1.00 0.64 H new ATOM 0 HB3 ASN A 25 4.821 2.186 -8.931 1.00 0.64 H new ATOM 0 HD21 ASN A 25 6.861 5.355 -9.328 1.00 1.57 H new ATOM 0 HD22 ASN A 25 6.932 3.921 -8.299 1.00 1.57 H new ATOM 401 N VAL A 26 2.586 1.935 -6.301 1.00 0.45 N ATOM 402 CA VAL A 26 2.115 0.879 -5.459 1.00 0.44 C ATOM 403 C VAL A 26 0.648 0.672 -5.626 1.00 0.40 C ATOM 404 O VAL A 26 0.317 -0.503 -5.781 1.00 0.44 O ATOM 405 CB VAL A 26 2.465 1.182 -4.032 1.00 0.50 C ATOM 406 CG1 VAL A 26 2.026 0.110 -3.021 1.00 0.60 C ATOM 407 CG2 VAL A 26 3.997 1.056 -3.964 1.00 0.62 C ATOM 0 H VAL A 26 2.952 2.722 -5.765 1.00 0.45 H new ATOM 0 HA VAL A 26 2.604 -0.051 -5.750 1.00 0.44 H new ATOM 0 HB VAL A 26 2.001 2.138 -3.789 1.00 0.50 H new ATOM 0 HG11 VAL A 26 2.321 0.414 -2.017 1.00 0.60 H new ATOM 0 HG12 VAL A 26 0.943 -0.006 -3.061 1.00 0.60 H new ATOM 0 HG13 VAL A 26 2.502 -0.839 -3.267 1.00 0.60 H new ATOM 0 HG21 VAL A 26 4.334 1.263 -2.949 1.00 0.62 H new ATOM 0 HG22 VAL A 26 4.292 0.045 -4.245 1.00 0.62 H new ATOM 0 HG23 VAL A 26 4.452 1.770 -4.650 1.00 0.62 H new ATOM 417 N LYS A 27 -0.227 1.693 -5.594 1.00 0.40 N ATOM 418 CA LYS A 27 -1.638 1.623 -5.816 1.00 0.41 C ATOM 419 C LYS A 27 -2.017 0.994 -7.112 1.00 0.38 C ATOM 420 O LYS A 27 -2.758 0.016 -7.196 1.00 0.42 O ATOM 421 CB LYS A 27 -2.450 2.921 -5.667 1.00 0.51 C ATOM 422 CG LYS A 27 -2.563 3.358 -4.205 1.00 0.76 C ATOM 423 CD LYS A 27 -3.322 4.645 -3.878 1.00 0.82 C ATOM 424 CE LYS A 27 -3.222 4.974 -2.387 1.00 1.22 C ATOM 425 NZ LYS A 27 -3.547 6.399 -2.157 1.00 1.11 N ATOM 0 H LYS A 27 0.080 2.646 -5.396 1.00 0.40 H new ATOM 0 HA LYS A 27 -1.915 0.984 -4.977 1.00 0.41 H new ATOM 0 HB2 LYS A 27 -1.978 3.714 -6.247 1.00 0.51 H new ATOM 0 HB3 LYS A 27 -3.448 2.775 -6.080 1.00 0.51 H new ATOM 0 HG2 LYS A 27 -3.037 2.546 -3.653 1.00 0.76 H new ATOM 0 HG3 LYS A 27 -1.552 3.462 -3.812 1.00 0.76 H new ATOM 0 HD2 LYS A 27 -2.917 5.470 -4.464 1.00 0.82 H new ATOM 0 HD3 LYS A 27 -4.369 4.536 -4.161 1.00 0.82 H new ATOM 0 HE2 LYS A 27 -3.905 4.341 -1.821 1.00 1.22 H new ATOM 0 HE3 LYS A 27 -2.216 4.760 -2.026 1.00 1.22 H new ATOM 0 HZ1 LYS A 27 -3.063 6.731 -1.299 1.00 1.11 H new ATOM 0 HZ2 LYS A 27 -3.232 6.963 -2.972 1.00 1.11 H new ATOM 0 HZ3 LYS A 27 -4.575 6.506 -2.038 1.00 1.11 H new ATOM 439 N ALA A 28 -1.298 1.427 -8.164 1.00 0.39 N ATOM 440 CA ALA A 28 -1.335 0.789 -9.443 1.00 0.39 C ATOM 441 C ALA A 28 -0.932 -0.645 -9.474 1.00 0.36 C ATOM 442 O ALA A 28 -1.553 -1.470 -10.142 1.00 0.42 O ATOM 443 CB ALA A 28 -0.507 1.623 -10.436 1.00 0.51 C ATOM 0 H ALA A 28 -0.679 2.237 -8.125 1.00 0.39 H new ATOM 0 HA ALA A 28 -2.386 0.757 -9.731 1.00 0.39 H new ATOM 0 HB1 ALA A 28 -0.527 1.147 -11.416 1.00 0.51 H new ATOM 0 HB2 ALA A 28 -0.930 2.625 -10.511 1.00 0.51 H new ATOM 0 HB3 ALA A 28 0.523 1.689 -10.086 1.00 0.51 H new ATOM 449 N LYS A 29 0.122 -1.043 -8.740 1.00 0.39 N ATOM 450 CA LYS A 29 0.579 -2.383 -8.535 1.00 0.43 C ATOM 451 C LYS A 29 -0.476 -3.196 -7.868 1.00 0.44 C ATOM 452 O LYS A 29 -0.669 -4.337 -8.284 1.00 0.54 O ATOM 453 CB LYS A 29 1.805 -2.456 -7.607 1.00 0.54 C ATOM 454 CG LYS A 29 2.844 -3.439 -8.149 1.00 0.65 C ATOM 455 CD LYS A 29 4.245 -2.871 -7.913 1.00 1.08 C ATOM 456 CE LYS A 29 5.314 -3.308 -8.917 1.00 1.24 C ATOM 457 NZ LYS A 29 5.071 -2.656 -10.224 1.00 1.44 N ATOM 0 H LYS A 29 0.705 -0.366 -8.247 1.00 0.39 H new ATOM 0 HA LYS A 29 0.832 -2.758 -9.527 1.00 0.43 H new ATOM 0 HB2 LYS A 29 2.251 -1.466 -7.509 1.00 0.54 H new ATOM 0 HB3 LYS A 29 1.493 -2.765 -6.609 1.00 0.54 H new ATOM 0 HG2 LYS A 29 2.742 -4.405 -7.654 1.00 0.65 H new ATOM 0 HG3 LYS A 29 2.682 -3.608 -9.213 1.00 0.65 H new ATOM 0 HD2 LYS A 29 4.183 -1.783 -7.926 1.00 1.08 H new ATOM 0 HD3 LYS A 29 4.571 -3.160 -6.914 1.00 1.08 H new ATOM 0 HE2 LYS A 29 6.304 -3.043 -8.546 1.00 1.24 H new ATOM 0 HE3 LYS A 29 5.297 -4.392 -9.032 1.00 1.24 H new ATOM 0 HZ1 LYS A 29 5.871 -2.847 -10.861 1.00 1.44 H new ATOM 0 HZ2 LYS A 29 4.197 -3.033 -10.643 1.00 1.44 H new ATOM 0 HZ3 LYS A 29 4.974 -1.630 -10.087 1.00 1.44 H new ATOM 471 N ILE A 30 -1.214 -2.688 -6.864 1.00 0.41 N ATOM 472 CA ILE A 30 -2.366 -3.361 -6.349 1.00 0.44 C ATOM 473 C ILE A 30 -3.484 -3.504 -7.323 1.00 0.45 C ATOM 474 O ILE A 30 -4.142 -4.544 -7.329 1.00 0.56 O ATOM 475 CB ILE A 30 -2.700 -2.751 -5.020 1.00 0.45 C ATOM 476 CG1 ILE A 30 -1.632 -3.080 -3.963 1.00 0.52 C ATOM 477 CG2 ILE A 30 -4.079 -3.243 -4.549 1.00 0.56 C ATOM 478 CD1 ILE A 30 -1.633 -2.203 -2.711 1.00 1.32 C ATOM 0 H ILE A 30 -1.009 -1.801 -6.405 1.00 0.41 H new ATOM 0 HA ILE A 30 -2.140 -4.413 -6.177 1.00 0.44 H new ATOM 0 HB ILE A 30 -2.723 -1.668 -5.144 1.00 0.45 H new ATOM 0 HG12 ILE A 30 -1.762 -4.118 -3.655 1.00 0.52 H new ATOM 0 HG13 ILE A 30 -0.651 -3.007 -4.432 1.00 0.52 H new ATOM 0 HG21 ILE A 30 -4.315 -2.796 -3.583 1.00 0.56 H new ATOM 0 HG22 ILE A 30 -4.837 -2.954 -5.277 1.00 0.56 H new ATOM 0 HG23 ILE A 30 -4.064 -4.329 -4.452 1.00 0.56 H new ATOM 0 HD11 ILE A 30 -0.839 -2.528 -2.039 1.00 1.32 H new ATOM 0 HD12 ILE A 30 -1.466 -1.164 -2.995 1.00 1.32 H new ATOM 0 HD13 ILE A 30 -2.595 -2.291 -2.206 1.00 1.32 H new ATOM 490 N GLN A 31 -3.687 -2.546 -8.245 1.00 0.41 N ATOM 491 CA GLN A 31 -4.669 -2.617 -9.282 1.00 0.48 C ATOM 492 C GLN A 31 -4.426 -3.748 -10.221 1.00 0.52 C ATOM 493 O GLN A 31 -5.346 -4.471 -10.601 1.00 0.66 O ATOM 494 CB GLN A 31 -4.826 -1.305 -10.069 1.00 0.52 C ATOM 495 CG GLN A 31 -5.870 -1.363 -11.185 1.00 0.70 C ATOM 496 CD GLN A 31 -6.169 0.093 -11.512 1.00 0.97 C ATOM 497 OE1 GLN A 31 -7.347 0.451 -11.516 1.00 1.70 O ATOM 498 NE2 GLN A 31 -5.238 0.833 -12.170 1.00 1.43 N ATOM 0 H GLN A 31 -3.142 -1.684 -8.269 1.00 0.41 H new ATOM 0 HA GLN A 31 -5.608 -2.797 -8.759 1.00 0.48 H new ATOM 0 HB2 GLN A 31 -5.096 -0.509 -9.375 1.00 0.52 H new ATOM 0 HB3 GLN A 31 -3.862 -1.037 -10.502 1.00 0.52 H new ATOM 0 HG2 GLN A 31 -5.488 -1.894 -12.057 1.00 0.70 H new ATOM 0 HG3 GLN A 31 -6.768 -1.888 -10.860 1.00 0.70 H new ATOM 0 HE21 GLN A 31 -4.261 0.541 -12.170 1.00 1.43 H new ATOM 0 HE22 GLN A 31 -5.517 1.681 -12.664 1.00 1.43 H new ATOM 507 N ASP A 32 -3.183 -4.012 -10.659 1.00 0.50 N ATOM 508 CA ASP A 32 -2.818 -5.138 -11.461 1.00 0.60 C ATOM 509 C ASP A 32 -3.187 -6.447 -10.853 1.00 0.65 C ATOM 510 O ASP A 32 -3.639 -7.385 -11.508 1.00 0.81 O ATOM 511 CB ASP A 32 -1.314 -5.014 -11.761 1.00 0.67 C ATOM 512 CG ASP A 32 -0.809 -6.235 -12.516 1.00 0.91 C ATOM 513 OD1 ASP A 32 -1.030 -6.218 -13.756 1.00 1.55 O ATOM 514 OD2 ASP A 32 -0.191 -7.177 -11.953 1.00 1.51 O ATOM 0 H ASP A 32 -2.390 -3.408 -10.442 1.00 0.50 H new ATOM 0 HA ASP A 32 -3.388 -5.125 -12.390 1.00 0.60 H new ATOM 0 HB2 ASP A 32 -1.129 -4.115 -12.350 1.00 0.67 H new ATOM 0 HB3 ASP A 32 -0.761 -4.904 -10.828 1.00 0.67 H new ATOM 519 N LYS A 33 -2.938 -6.535 -9.535 1.00 0.62 N ATOM 520 CA LYS A 33 -3.185 -7.722 -8.776 1.00 0.73 C ATOM 521 C LYS A 33 -4.621 -7.981 -8.479 1.00 0.69 C ATOM 522 O LYS A 33 -5.183 -8.968 -8.953 1.00 0.83 O ATOM 523 CB LYS A 33 -2.322 -7.607 -7.509 1.00 0.85 C ATOM 524 CG LYS A 33 -0.855 -7.736 -7.922 1.00 1.31 C ATOM 525 CD LYS A 33 -0.029 -8.154 -6.704 1.00 1.71 C ATOM 526 CE LYS A 33 1.425 -8.314 -7.152 1.00 2.26 C ATOM 527 NZ LYS A 33 1.566 -9.512 -8.008 1.00 2.62 N ATOM 0 H LYS A 33 -2.557 -5.766 -8.984 1.00 0.62 H new ATOM 0 HA LYS A 33 -2.909 -8.596 -9.366 1.00 0.73 H new ATOM 0 HB2 LYS A 33 -2.496 -6.651 -7.015 1.00 0.85 H new ATOM 0 HB3 LYS A 33 -2.587 -8.387 -6.796 1.00 0.85 H new ATOM 0 HG2 LYS A 33 -0.752 -8.473 -8.718 1.00 1.31 H new ATOM 0 HG3 LYS A 33 -0.490 -6.788 -8.317 1.00 1.31 H new ATOM 0 HD2 LYS A 33 -0.105 -7.404 -5.916 1.00 1.71 H new ATOM 0 HD3 LYS A 33 -0.406 -9.090 -6.291 1.00 1.71 H new ATOM 0 HE2 LYS A 33 1.744 -7.427 -7.699 1.00 2.26 H new ATOM 0 HE3 LYS A 33 2.074 -8.402 -6.281 1.00 2.26 H new ATOM 0 HZ1 LYS A 33 2.565 -9.798 -8.043 1.00 2.62 H new ATOM 0 HZ2 LYS A 33 0.997 -10.289 -7.615 1.00 2.62 H new ATOM 0 HZ3 LYS A 33 1.235 -9.293 -8.969 1.00 2.62 H new ATOM 541 N GLU A 34 -5.251 -7.120 -7.660 1.00 0.63 N ATOM 542 CA GLU A 34 -6.519 -7.276 -7.018 1.00 0.67 C ATOM 543 C GLU A 34 -7.677 -6.671 -7.735 1.00 0.69 C ATOM 544 O GLU A 34 -8.813 -7.034 -7.431 1.00 0.95 O ATOM 545 CB GLU A 34 -6.493 -6.604 -5.635 1.00 0.73 C ATOM 546 CG GLU A 34 -5.489 -7.173 -4.630 1.00 0.83 C ATOM 547 CD GLU A 34 -5.653 -8.653 -4.312 1.00 0.95 C ATOM 548 OE1 GLU A 34 -6.571 -8.988 -3.517 1.00 1.37 O ATOM 549 OE2 GLU A 34 -4.946 -9.495 -4.924 1.00 1.48 O ATOM 0 H GLU A 34 -4.826 -6.223 -7.425 1.00 0.63 H new ATOM 0 HA GLU A 34 -6.663 -8.356 -6.983 1.00 0.67 H new ATOM 0 HB2 GLU A 34 -6.278 -5.544 -5.772 1.00 0.73 H new ATOM 0 HB3 GLU A 34 -7.490 -6.673 -5.201 1.00 0.73 H new ATOM 0 HG2 GLU A 34 -4.483 -7.011 -5.016 1.00 0.83 H new ATOM 0 HG3 GLU A 34 -5.570 -6.608 -3.701 1.00 0.83 H new ATOM 556 N GLY A 35 -7.321 -5.710 -8.606 1.00 0.63 N ATOM 557 CA GLY A 35 -8.305 -5.092 -9.440 1.00 0.68 C ATOM 558 C GLY A 35 -8.893 -3.854 -8.856 1.00 0.76 C ATOM 559 O GLY A 35 -9.633 -3.144 -9.535 1.00 1.12 O ATOM 0 H GLY A 35 -6.369 -5.365 -8.732 1.00 0.63 H new ATOM 0 HA2 GLY A 35 -7.853 -4.850 -10.402 1.00 0.68 H new ATOM 0 HA3 GLY A 35 -9.105 -5.807 -9.634 1.00 0.68 H new ATOM 563 N ILE A 36 -8.424 -3.443 -7.664 1.00 0.70 N ATOM 564 CA ILE A 36 -8.905 -2.318 -6.925 1.00 0.76 C ATOM 565 C ILE A 36 -8.523 -1.008 -7.524 1.00 0.71 C ATOM 566 O ILE A 36 -7.334 -0.746 -7.702 1.00 0.73 O ATOM 567 CB ILE A 36 -8.458 -2.441 -5.499 1.00 0.88 C ATOM 568 CG1 ILE A 36 -8.962 -3.841 -5.110 1.00 0.91 C ATOM 569 CG2 ILE A 36 -9.063 -1.351 -4.597 1.00 1.55 C ATOM 570 CD1 ILE A 36 -8.985 -4.068 -3.599 1.00 1.16 C ATOM 0 H ILE A 36 -7.662 -3.927 -7.188 1.00 0.70 H new ATOM 0 HA ILE A 36 -9.994 -2.330 -6.964 1.00 0.76 H new ATOM 0 HB ILE A 36 -7.382 -2.314 -5.381 1.00 0.88 H new ATOM 0 HG12 ILE A 36 -9.966 -3.983 -5.509 1.00 0.91 H new ATOM 0 HG13 ILE A 36 -8.325 -4.593 -5.575 1.00 0.91 H new ATOM 0 HG21 ILE A 36 -8.708 -1.485 -3.575 1.00 1.55 H new ATOM 0 HG22 ILE A 36 -8.760 -0.369 -4.960 1.00 1.55 H new ATOM 0 HG23 ILE A 36 -10.150 -1.425 -4.616 1.00 1.55 H new ATOM 0 HD11 ILE A 36 -9.350 -5.073 -3.388 1.00 1.16 H new ATOM 0 HD12 ILE A 36 -7.977 -3.956 -3.199 1.00 1.16 H new ATOM 0 HD13 ILE A 36 -9.644 -3.337 -3.131 1.00 1.16 H new ATOM 582 N PRO A 37 -9.324 -0.031 -7.831 1.00 0.75 N ATOM 583 CA PRO A 37 -8.863 1.200 -8.404 1.00 0.79 C ATOM 584 C PRO A 37 -8.129 2.120 -7.491 1.00 0.75 C ATOM 585 O PRO A 37 -8.527 2.097 -6.328 1.00 0.75 O ATOM 586 CB PRO A 37 -10.071 2.033 -8.823 1.00 0.95 C ATOM 587 CG PRO A 37 -11.237 1.414 -8.038 1.00 1.02 C ATOM 588 CD PRO A 37 -10.775 -0.019 -7.728 1.00 0.85 C ATOM 0 HA PRO A 37 -8.194 0.871 -9.200 1.00 0.79 H new ATOM 0 HB2 PRO A 37 -9.936 3.086 -8.574 1.00 0.95 H new ATOM 0 HB3 PRO A 37 -10.240 1.979 -9.898 1.00 0.95 H new ATOM 0 HG2 PRO A 37 -11.440 1.972 -7.124 1.00 1.02 H new ATOM 0 HG3 PRO A 37 -12.156 1.417 -8.624 1.00 1.02 H new ATOM 0 HD2 PRO A 37 -11.093 -0.319 -6.729 1.00 0.85 H new ATOM 0 HD3 PRO A 37 -11.217 -0.727 -8.429 1.00 0.85 H new ATOM 596 N PRO A 38 -7.206 2.950 -7.881 1.00 0.81 N ATOM 597 CA PRO A 38 -6.413 3.671 -6.928 1.00 0.85 C ATOM 598 C PRO A 38 -7.249 4.595 -6.110 1.00 0.89 C ATOM 599 O PRO A 38 -6.990 4.889 -4.944 1.00 0.99 O ATOM 600 CB PRO A 38 -5.380 4.477 -7.711 1.00 1.01 C ATOM 601 CG PRO A 38 -5.181 3.489 -8.872 1.00 1.25 C ATOM 602 CD PRO A 38 -6.594 2.983 -9.200 1.00 0.98 C ATOM 0 HA PRO A 38 -5.937 2.969 -6.244 1.00 0.85 H new ATOM 0 HB2 PRO A 38 -5.754 5.448 -8.037 1.00 1.01 H new ATOM 0 HB3 PRO A 38 -4.466 4.661 -7.147 1.00 1.01 H new ATOM 0 HG2 PRO A 38 -4.725 3.977 -9.734 1.00 1.25 H new ATOM 0 HG3 PRO A 38 -4.523 2.669 -8.585 1.00 1.25 H new ATOM 0 HD2 PRO A 38 -7.121 3.652 -9.880 1.00 0.98 H new ATOM 0 HD3 PRO A 38 -6.578 1.999 -9.669 1.00 0.98 H new ATOM 610 N ASP A 39 -8.345 5.188 -6.614 1.00 0.96 N ATOM 611 CA ASP A 39 -9.272 6.037 -5.933 1.00 1.11 C ATOM 612 C ASP A 39 -9.919 5.424 -4.738 1.00 1.00 C ATOM 613 O ASP A 39 -10.073 6.122 -3.738 1.00 1.14 O ATOM 614 CB ASP A 39 -10.306 6.561 -6.942 1.00 1.39 C ATOM 615 CG ASP A 39 -9.578 7.283 -8.068 1.00 1.73 C ATOM 616 OD1 ASP A 39 -9.168 8.454 -7.849 1.00 2.25 O ATOM 617 OD2 ASP A 39 -9.290 6.672 -9.132 1.00 2.23 O ATOM 0 H ASP A 39 -8.605 5.059 -7.592 1.00 0.96 H new ATOM 0 HA ASP A 39 -8.699 6.867 -5.519 1.00 1.11 H new ATOM 0 HB2 ASP A 39 -10.894 5.735 -7.342 1.00 1.39 H new ATOM 0 HB3 ASP A 39 -11.003 7.239 -6.449 1.00 1.39 H new ATOM 622 N GLN A 40 -10.104 4.092 -4.719 1.00 0.87 N ATOM 623 CA GLN A 40 -10.726 3.492 -3.579 1.00 0.84 C ATOM 624 C GLN A 40 -9.712 3.086 -2.565 1.00 0.67 C ATOM 625 O GLN A 40 -10.035 3.047 -1.379 1.00 0.80 O ATOM 626 CB GLN A 40 -11.436 2.194 -3.999 1.00 0.95 C ATOM 627 CG GLN A 40 -12.654 2.471 -4.885 1.00 1.32 C ATOM 628 CD GLN A 40 -13.373 1.140 -5.055 1.00 1.48 C ATOM 629 OE1 GLN A 40 -12.759 0.074 -5.031 1.00 1.70 O ATOM 630 NE2 GLN A 40 -14.712 1.125 -5.285 1.00 2.02 N ATOM 0 H GLN A 40 -9.834 3.449 -5.464 1.00 0.87 H new ATOM 0 HA GLN A 40 -11.416 4.228 -3.167 1.00 0.84 H new ATOM 0 HB2 GLN A 40 -10.735 1.554 -4.535 1.00 0.95 H new ATOM 0 HB3 GLN A 40 -11.751 1.648 -3.110 1.00 0.95 H new ATOM 0 HG2 GLN A 40 -13.309 3.210 -4.424 1.00 1.32 H new ATOM 0 HG3 GLN A 40 -12.348 2.874 -5.851 1.00 1.32 H new ATOM 0 HE21 GLN A 40 -15.235 2.000 -5.308 1.00 2.02 H new ATOM 0 HE22 GLN A 40 -15.194 0.239 -5.435 1.00 2.02 H new ATOM 639 N GLN A 41 -8.430 2.901 -2.926 1.00 0.56 N ATOM 640 CA GLN A 41 -7.428 2.405 -2.033 1.00 0.51 C ATOM 641 C GLN A 41 -6.898 3.425 -1.085 1.00 0.49 C ATOM 642 O GLN A 41 -6.534 4.529 -1.485 1.00 0.65 O ATOM 643 CB GLN A 41 -6.203 2.074 -2.902 1.00 0.67 C ATOM 644 CG GLN A 41 -6.453 0.741 -3.610 1.00 0.69 C ATOM 645 CD GLN A 41 -5.198 0.265 -4.325 1.00 0.56 C ATOM 646 OE1 GLN A 41 -4.236 0.073 -3.582 1.00 0.66 O ATOM 647 NE2 GLN A 41 -5.229 0.254 -5.685 1.00 0.61 N ATOM 0 H GLN A 41 -8.080 3.101 -3.863 1.00 0.56 H new ATOM 0 HA GLN A 41 -7.882 1.585 -1.477 1.00 0.51 H new ATOM 0 HB2 GLN A 41 -6.033 2.865 -3.633 1.00 0.67 H new ATOM 0 HB3 GLN A 41 -5.307 2.012 -2.285 1.00 0.67 H new ATOM 0 HG2 GLN A 41 -6.769 -0.008 -2.884 1.00 0.69 H new ATOM 0 HG3 GLN A 41 -7.266 0.852 -4.328 1.00 0.69 H new ATOM 0 HE21 GLN A 41 -6.105 0.431 -6.177 1.00 0.61 H new ATOM 0 HE22 GLN A 41 -4.376 0.069 -6.213 1.00 0.61 H new ATOM 656 N ARG A 42 -6.670 3.022 0.178 1.00 0.47 N ATOM 657 CA ARG A 42 -5.988 3.784 1.177 1.00 0.55 C ATOM 658 C ARG A 42 -4.895 2.919 1.705 1.00 0.46 C ATOM 659 O ARG A 42 -5.061 1.759 2.078 1.00 0.52 O ATOM 660 CB ARG A 42 -7.042 4.289 2.176 1.00 0.73 C ATOM 661 CG ARG A 42 -6.577 5.406 3.112 1.00 1.04 C ATOM 662 CD ARG A 42 -7.535 5.766 4.249 1.00 1.28 C ATOM 663 NE ARG A 42 -8.599 6.690 3.766 1.00 1.69 N ATOM 664 CZ ARG A 42 -9.690 6.942 4.547 1.00 2.19 C ATOM 665 NH1 ARG A 42 -9.846 6.296 5.739 1.00 2.78 N ATOM 666 NH2 ARG A 42 -10.609 7.836 4.078 1.00 2.34 N ATOM 0 H ARG A 42 -6.980 2.112 0.520 1.00 0.47 H new ATOM 0 HA ARG A 42 -5.493 4.689 0.825 1.00 0.55 H new ATOM 0 HB2 ARG A 42 -7.908 4.644 1.617 1.00 0.73 H new ATOM 0 HB3 ARG A 42 -7.377 3.447 2.781 1.00 0.73 H new ATOM 0 HG2 ARG A 42 -5.621 5.115 3.547 1.00 1.04 H new ATOM 0 HG3 ARG A 42 -6.397 6.301 2.517 1.00 1.04 H new ATOM 0 HD2 ARG A 42 -7.988 4.860 4.651 1.00 1.28 H new ATOM 0 HD3 ARG A 42 -6.982 6.234 5.063 1.00 1.28 H new ATOM 0 HE ARG A 42 -8.512 7.134 2.852 1.00 1.69 H new ATOM 0 HH11 ARG A 42 -9.146 5.622 6.049 1.00 2.78 H new ATOM 0 HH12 ARG A 42 -10.663 6.487 6.320 1.00 2.78 H new ATOM 0 HH21 ARG A 42 -10.466 8.288 3.175 1.00 2.34 H new ATOM 0 HH22 ARG A 42 -11.438 8.052 4.631 1.00 2.34 H new ATOM 680 N LEU A 43 -3.649 3.426 1.695 1.00 0.46 N ATOM 681 CA LEU A 43 -2.532 2.690 2.198 1.00 0.42 C ATOM 682 C LEU A 43 -2.199 3.101 3.592 1.00 0.43 C ATOM 683 O LEU A 43 -1.767 4.237 3.781 1.00 0.55 O ATOM 684 CB LEU A 43 -1.297 2.572 1.288 1.00 0.55 C ATOM 685 CG LEU A 43 -1.516 2.151 -0.175 1.00 0.65 C ATOM 686 CD1 LEU A 43 -0.267 2.177 -1.072 1.00 1.17 C ATOM 687 CD2 LEU A 43 -2.137 0.749 -0.301 1.00 1.12 C ATOM 0 H LEU A 43 -3.415 4.352 1.336 1.00 0.46 H new ATOM 0 HA LEU A 43 -2.885 1.659 2.210 1.00 0.42 H new ATOM 0 HB2 LEU A 43 -0.791 3.537 1.286 1.00 0.55 H new ATOM 0 HB3 LEU A 43 -0.614 1.855 1.743 1.00 0.55 H new ATOM 0 HG LEU A 43 -2.200 2.922 -0.530 1.00 0.65 H new ATOM 0 HD11 LEU A 43 -0.537 1.862 -2.080 1.00 1.17 H new ATOM 0 HD12 LEU A 43 0.137 3.189 -1.103 1.00 1.17 H new ATOM 0 HD13 LEU A 43 0.485 1.498 -0.669 1.00 1.17 H new ATOM 0 HD21 LEU A 43 -2.269 0.503 -1.355 1.00 1.12 H new ATOM 0 HD22 LEU A 43 -1.477 0.016 0.163 1.00 1.12 H new ATOM 0 HD23 LEU A 43 -3.105 0.734 0.200 1.00 1.12 H new ATOM 699 N ILE A 44 -2.411 2.215 4.582 1.00 0.42 N ATOM 700 CA ILE A 44 -2.162 2.477 5.966 1.00 0.46 C ATOM 701 C ILE A 44 -0.940 1.776 6.452 1.00 0.42 C ATOM 702 O ILE A 44 -0.928 0.546 6.453 1.00 0.53 O ATOM 703 CB ILE A 44 -3.336 1.939 6.729 1.00 0.58 C ATOM 704 CG1 ILE A 44 -4.707 2.504 6.322 1.00 1.05 C ATOM 705 CG2 ILE A 44 -3.152 1.847 8.253 1.00 1.38 C ATOM 706 CD1 ILE A 44 -4.998 4.004 6.315 1.00 1.27 C ATOM 0 H ILE A 44 -2.771 1.276 4.411 1.00 0.42 H new ATOM 0 HA ILE A 44 -2.017 3.548 6.106 1.00 0.46 H new ATOM 0 HB ILE A 44 -3.353 0.903 6.391 1.00 0.58 H new ATOM 0 HG12 ILE A 44 -4.910 2.140 5.315 1.00 1.05 H new ATOM 0 HG13 ILE A 44 -5.444 2.045 6.981 1.00 1.05 H new ATOM 0 HG21 ILE A 44 -4.059 1.446 8.705 1.00 1.38 H new ATOM 0 HG22 ILE A 44 -2.313 1.190 8.479 1.00 1.38 H new ATOM 0 HG23 ILE A 44 -2.954 2.840 8.656 1.00 1.38 H new ATOM 0 HD11 ILE A 44 -6.026 4.174 5.995 1.00 1.27 H new ATOM 0 HD12 ILE A 44 -4.859 4.406 7.318 1.00 1.27 H new ATOM 0 HD13 ILE A 44 -4.317 4.504 5.626 1.00 1.27 H new ATOM 718 N PHE A 45 0.097 2.455 6.974 1.00 0.42 N ATOM 719 CA PHE A 45 1.231 1.958 7.689 1.00 0.46 C ATOM 720 C PHE A 45 1.259 2.413 9.108 1.00 0.68 C ATOM 721 O PHE A 45 1.599 3.533 9.485 1.00 1.50 O ATOM 722 CB PHE A 45 2.429 2.331 6.801 1.00 0.56 C ATOM 723 CG PHE A 45 3.749 1.742 7.162 1.00 0.64 C ATOM 724 CD1 PHE A 45 3.988 0.388 7.172 1.00 1.08 C ATOM 725 CD2 PHE A 45 4.808 2.561 7.476 1.00 1.19 C ATOM 726 CE1 PHE A 45 5.177 -0.159 7.592 1.00 1.20 C ATOM 727 CE2 PHE A 45 6.039 2.090 7.866 1.00 1.33 C ATOM 728 CZ PHE A 45 6.195 0.724 7.865 1.00 1.02 C ATOM 0 H PHE A 45 0.142 3.470 6.882 1.00 0.42 H new ATOM 0 HA PHE A 45 1.225 0.879 7.841 1.00 0.46 H new ATOM 0 HB2 PHE A 45 2.196 2.038 5.777 1.00 0.56 H new ATOM 0 HB3 PHE A 45 2.530 3.416 6.807 1.00 0.56 H new ATOM 0 HD1 PHE A 45 3.206 -0.276 6.834 1.00 1.08 H new ATOM 0 HD2 PHE A 45 4.665 3.630 7.413 1.00 1.19 H new ATOM 0 HE1 PHE A 45 5.305 -1.226 7.702 1.00 1.20 H new ATOM 0 HE2 PHE A 45 6.838 2.755 8.157 1.00 1.33 H new ATOM 0 HZ PHE A 45 7.172 0.322 8.091 1.00 1.02 H new ATOM 738 N ALA A 46 0.794 1.545 10.024 1.00 0.81 N ATOM 739 CA ALA A 46 0.744 1.824 11.426 1.00 0.96 C ATOM 740 C ALA A 46 -0.134 2.974 11.780 1.00 0.97 C ATOM 741 O ALA A 46 -1.361 2.888 11.738 1.00 1.21 O ATOM 742 CB ALA A 46 2.153 1.971 12.023 1.00 1.20 C ATOM 0 H ALA A 46 0.441 0.619 9.781 1.00 0.81 H new ATOM 0 HA ALA A 46 0.275 0.953 11.884 1.00 0.96 H new ATOM 0 HB1 ALA A 46 2.076 2.182 13.090 1.00 1.20 H new ATOM 0 HB2 ALA A 46 2.709 1.045 11.876 1.00 1.20 H new ATOM 0 HB3 ALA A 46 2.675 2.790 11.527 1.00 1.20 H new ATOM 748 N GLY A 47 0.431 4.139 12.144 1.00 0.99 N ATOM 749 CA GLY A 47 -0.206 5.358 12.535 1.00 1.10 C ATOM 750 C GLY A 47 -0.369 6.315 11.404 1.00 1.03 C ATOM 751 O GLY A 47 -1.179 7.230 11.544 1.00 1.30 O ATOM 0 H GLY A 47 1.446 4.234 12.166 1.00 0.99 H new ATOM 0 HA2 GLY A 47 -1.185 5.131 12.957 1.00 1.10 H new ATOM 0 HA3 GLY A 47 0.379 5.831 13.324 1.00 1.10 H new ATOM 755 N LYS A 48 0.247 6.167 10.217 1.00 0.98 N ATOM 756 CA LYS A 48 0.215 7.123 9.155 1.00 1.05 C ATOM 757 C LYS A 48 -0.529 6.482 8.034 1.00 0.84 C ATOM 758 O LYS A 48 -0.567 5.266 7.861 1.00 0.81 O ATOM 759 CB LYS A 48 1.627 7.466 8.651 1.00 1.42 C ATOM 760 CG LYS A 48 2.495 8.041 9.772 1.00 1.61 C ATOM 761 CD LYS A 48 1.822 9.170 10.556 1.00 1.87 C ATOM 762 CE LYS A 48 2.864 10.020 11.287 1.00 2.22 C ATOM 763 NZ LYS A 48 3.543 9.330 12.406 1.00 2.55 N ATOM 0 H LYS A 48 0.795 5.338 9.987 1.00 0.98 H new ATOM 0 HA LYS A 48 -0.249 8.044 9.509 1.00 1.05 H new ATOM 0 HB2 LYS A 48 2.098 6.570 8.247 1.00 1.42 H new ATOM 0 HB3 LYS A 48 1.559 8.186 7.836 1.00 1.42 H new ATOM 0 HG2 LYS A 48 2.759 7.239 10.462 1.00 1.61 H new ATOM 0 HG3 LYS A 48 3.426 8.413 9.344 1.00 1.61 H new ATOM 0 HD2 LYS A 48 1.246 9.798 9.876 1.00 1.87 H new ATOM 0 HD3 LYS A 48 1.119 8.750 11.275 1.00 1.87 H new ATOM 0 HE2 LYS A 48 3.616 10.347 10.569 1.00 2.22 H new ATOM 0 HE3 LYS A 48 2.378 10.917 11.671 1.00 2.22 H new ATOM 0 HZ1 LYS A 48 4.231 9.975 12.845 1.00 2.55 H new ATOM 0 HZ2 LYS A 48 2.838 9.041 13.114 1.00 2.55 H new ATOM 0 HZ3 LYS A 48 4.038 8.489 12.046 1.00 2.55 H new ATOM 777 N GLN A 49 -1.222 7.316 7.240 1.00 0.84 N ATOM 778 CA GLN A 49 -1.795 6.878 6.005 1.00 0.80 C ATOM 779 C GLN A 49 -0.876 7.527 5.029 1.00 0.72 C ATOM 780 O GLN A 49 -0.307 8.591 5.266 1.00 0.83 O ATOM 781 CB GLN A 49 -3.298 7.205 5.963 1.00 1.03 C ATOM 782 CG GLN A 49 -3.525 8.707 5.783 1.00 1.67 C ATOM 783 CD GLN A 49 -4.974 9.096 6.037 1.00 1.92 C ATOM 784 OE1 GLN A 49 -5.837 9.025 5.163 1.00 2.24 O ATOM 785 NE2 GLN A 49 -5.249 9.567 7.283 1.00 2.48 N ATOM 0 H GLN A 49 -1.387 8.300 7.454 1.00 0.84 H new ATOM 0 HA GLN A 49 -1.841 5.808 5.802 1.00 0.80 H new ATOM 0 HB2 GLN A 49 -3.770 6.661 5.145 1.00 1.03 H new ATOM 0 HB3 GLN A 49 -3.773 6.869 6.885 1.00 1.03 H new ATOM 0 HG2 GLN A 49 -2.877 9.257 6.465 1.00 1.67 H new ATOM 0 HG3 GLN A 49 -3.243 8.998 4.771 1.00 1.67 H new ATOM 0 HE21 GLN A 49 -4.511 9.613 7.985 1.00 2.48 H new ATOM 0 HE22 GLN A 49 -6.194 9.874 7.515 1.00 2.48 H new ATOM 794 N LEU A 50 -0.570 6.838 3.915 1.00 0.69 N ATOM 795 CA LEU A 50 0.440 7.403 3.074 1.00 0.66 C ATOM 796 C LEU A 50 -0.148 8.055 1.871 1.00 0.72 C ATOM 797 O LEU A 50 -1.036 7.502 1.222 1.00 0.90 O ATOM 798 CB LEU A 50 1.335 6.268 2.551 1.00 0.65 C ATOM 799 CG LEU A 50 1.624 5.086 3.491 1.00 0.64 C ATOM 800 CD1 LEU A 50 1.967 3.869 2.614 1.00 0.77 C ATOM 801 CD2 LEU A 50 2.772 5.413 4.462 1.00 0.74 C ATOM 0 H LEU A 50 -0.984 5.957 3.611 1.00 0.69 H new ATOM 0 HA LEU A 50 0.987 8.137 3.665 1.00 0.66 H new ATOM 0 HB2 LEU A 50 0.876 5.870 1.646 1.00 0.65 H new ATOM 0 HB3 LEU A 50 2.290 6.704 2.259 1.00 0.65 H new ATOM 0 HG LEU A 50 0.750 4.873 4.107 1.00 0.64 H new ATOM 0 HD11 LEU A 50 2.178 3.010 3.251 1.00 0.77 H new ATOM 0 HD12 LEU A 50 1.123 3.640 1.963 1.00 0.77 H new ATOM 0 HD13 LEU A 50 2.843 4.094 2.006 1.00 0.77 H new ATOM 0 HD21 LEU A 50 2.952 4.558 5.113 1.00 0.74 H new ATOM 0 HD22 LEU A 50 3.676 5.634 3.895 1.00 0.74 H new ATOM 0 HD23 LEU A 50 2.502 6.279 5.067 1.00 0.74 H new ATOM 813 N GLU A 51 0.316 9.301 1.674 1.00 0.70 N ATOM 814 CA GLU A 51 -0.155 10.201 0.669 1.00 0.76 C ATOM 815 C GLU A 51 0.371 10.041 -0.717 1.00 0.77 C ATOM 816 O GLU A 51 1.571 9.826 -0.875 1.00 1.23 O ATOM 817 CB GLU A 51 0.050 11.649 1.145 1.00 0.88 C ATOM 818 CG GLU A 51 -0.803 12.652 0.366 1.00 1.35 C ATOM 819 CD GLU A 51 -0.571 14.117 0.703 1.00 1.46 C ATOM 820 OE1 GLU A 51 0.603 14.574 0.659 1.00 1.89 O ATOM 821 OE2 GLU A 51 -1.556 14.731 1.195 1.00 1.94 O ATOM 0 H GLU A 51 1.059 9.701 2.246 1.00 0.70 H new ATOM 0 HA GLU A 51 -1.207 9.937 0.562 1.00 0.76 H new ATOM 0 HB2 GLU A 51 -0.194 11.717 2.205 1.00 0.88 H new ATOM 0 HB3 GLU A 51 1.102 11.916 1.042 1.00 0.88 H new ATOM 0 HG2 GLU A 51 -0.617 12.509 -0.699 1.00 1.35 H new ATOM 0 HG3 GLU A 51 -1.854 12.420 0.540 1.00 1.35 H new ATOM 828 N ASP A 52 -0.526 10.233 -1.700 1.00 0.66 N ATOM 829 CA ASP A 52 -0.279 10.059 -3.098 1.00 0.65 C ATOM 830 C ASP A 52 0.801 10.994 -3.518 1.00 0.60 C ATOM 831 O ASP A 52 0.671 12.193 -3.274 1.00 0.62 O ATOM 832 CB ASP A 52 -1.534 10.271 -3.961 1.00 0.81 C ATOM 833 CG ASP A 52 -2.551 9.236 -3.503 1.00 0.95 C ATOM 834 OD1 ASP A 52 -2.449 8.038 -3.880 1.00 1.56 O ATOM 835 OD2 ASP A 52 -3.574 9.567 -2.847 1.00 1.44 O ATOM 0 H ASP A 52 -1.483 10.528 -1.506 1.00 0.66 H new ATOM 0 HA ASP A 52 0.028 9.025 -3.254 1.00 0.65 H new ATOM 0 HB2 ASP A 52 -1.925 11.281 -3.836 1.00 0.81 H new ATOM 0 HB3 ASP A 52 -1.303 10.147 -5.019 1.00 0.81 H new ATOM 840 N GLY A 53 1.839 10.564 -4.258 1.00 0.68 N ATOM 841 CA GLY A 53 2.843 11.385 -4.861 1.00 0.73 C ATOM 842 C GLY A 53 4.172 11.400 -4.186 1.00 0.72 C ATOM 843 O GLY A 53 5.178 11.610 -4.861 1.00 0.97 O ATOM 0 H GLY A 53 1.986 9.573 -4.448 1.00 0.68 H new ATOM 0 HA2 GLY A 53 2.985 11.053 -5.890 1.00 0.73 H new ATOM 0 HA3 GLY A 53 2.469 12.408 -4.904 1.00 0.73 H new ATOM 847 N ARG A 54 4.239 10.996 -2.905 1.00 0.64 N ATOM 848 CA ARG A 54 5.503 10.790 -2.268 1.00 0.63 C ATOM 849 C ARG A 54 6.109 9.462 -2.566 1.00 0.59 C ATOM 850 O ARG A 54 5.525 8.584 -3.201 1.00 0.62 O ATOM 851 CB ARG A 54 5.419 10.860 -0.734 1.00 0.69 C ATOM 852 CG ARG A 54 4.455 11.949 -0.257 1.00 0.82 C ATOM 853 CD ARG A 54 4.653 12.350 1.207 1.00 1.18 C ATOM 854 NE ARG A 54 3.713 13.450 1.561 1.00 1.50 N ATOM 855 CZ ARG A 54 3.369 13.751 2.847 1.00 2.00 C ATOM 856 NH1 ARG A 54 4.109 13.342 3.920 1.00 2.48 N ATOM 857 NH2 ARG A 54 2.145 14.333 3.013 1.00 2.49 N ATOM 0 H ARG A 54 3.427 10.813 -2.315 1.00 0.64 H new ATOM 0 HA ARG A 54 6.114 11.597 -2.673 1.00 0.63 H new ATOM 0 HB2 ARG A 54 5.095 9.895 -0.345 1.00 0.69 H new ATOM 0 HB3 ARG A 54 6.411 11.051 -0.326 1.00 0.69 H new ATOM 0 HG2 ARG A 54 4.578 12.831 -0.886 1.00 0.82 H new ATOM 0 HG3 ARG A 54 3.431 11.600 -0.393 1.00 0.82 H new ATOM 0 HD2 ARG A 54 4.482 11.491 1.855 1.00 1.18 H new ATOM 0 HD3 ARG A 54 5.682 12.672 1.369 1.00 1.18 H new ATOM 0 HE ARG A 54 3.307 14.004 0.807 1.00 1.50 H new ATOM 0 HH11 ARG A 54 4.954 12.790 3.776 1.00 2.48 H new ATOM 0 HH12 ARG A 54 3.816 13.589 4.865 1.00 2.48 H new ATOM 0 HH21 ARG A 54 1.553 14.516 2.203 1.00 2.49 H new ATOM 0 HH22 ARG A 54 1.823 14.585 3.947 1.00 2.49 H new ATOM 871 N THR A 55 7.413 9.323 -2.268 1.00 0.63 N ATOM 872 CA THR A 55 8.077 8.064 -2.407 1.00 0.61 C ATOM 873 C THR A 55 7.973 7.220 -1.182 1.00 0.59 C ATOM 874 O THR A 55 7.711 7.610 -0.045 1.00 0.64 O ATOM 875 CB THR A 55 9.520 8.083 -2.816 1.00 0.68 C ATOM 876 OG1 THR A 55 10.368 8.746 -1.891 1.00 0.75 O ATOM 877 CG2 THR A 55 9.577 8.812 -4.169 1.00 0.76 C ATOM 0 H THR A 55 8.007 10.081 -1.931 1.00 0.63 H new ATOM 0 HA THR A 55 7.522 7.640 -3.244 1.00 0.61 H new ATOM 0 HB THR A 55 9.882 7.056 -2.865 1.00 0.68 H new ATOM 0 HG1 THR A 55 10.031 9.652 -1.730 1.00 0.75 H new ATOM 0 HG21 THR A 55 10.609 8.855 -4.516 1.00 0.76 H new ATOM 0 HG22 THR A 55 8.971 8.274 -4.898 1.00 0.76 H new ATOM 0 HG23 THR A 55 9.191 9.825 -4.053 1.00 0.76 H new ATOM 885 N LEU A 56 8.235 5.904 -1.267 1.00 0.58 N ATOM 886 CA LEU A 56 8.409 5.108 -0.091 1.00 0.59 C ATOM 887 C LEU A 56 9.514 5.427 0.855 1.00 0.64 C ATOM 888 O LEU A 56 9.420 5.189 2.058 1.00 0.70 O ATOM 889 CB LEU A 56 8.653 3.663 -0.559 1.00 0.60 C ATOM 890 CG LEU A 56 7.610 2.965 -1.447 1.00 0.63 C ATOM 891 CD1 LEU A 56 7.953 1.477 -1.629 1.00 1.05 C ATOM 892 CD2 LEU A 56 6.190 3.056 -0.863 1.00 1.03 C ATOM 0 H LEU A 56 8.326 5.393 -2.145 1.00 0.58 H new ATOM 0 HA LEU A 56 7.502 5.304 0.481 1.00 0.59 H new ATOM 0 HB2 LEU A 56 9.600 3.651 -1.098 1.00 0.60 H new ATOM 0 HB3 LEU A 56 8.785 3.050 0.332 1.00 0.60 H new ATOM 0 HG LEU A 56 7.635 3.484 -2.405 1.00 0.63 H new ATOM 0 HD11 LEU A 56 7.201 1.005 -2.261 1.00 1.05 H new ATOM 0 HD12 LEU A 56 8.932 1.384 -2.099 1.00 1.05 H new ATOM 0 HD13 LEU A 56 7.970 0.986 -0.656 1.00 1.05 H new ATOM 0 HD21 LEU A 56 5.490 2.548 -1.527 1.00 1.03 H new ATOM 0 HD22 LEU A 56 6.169 2.581 0.118 1.00 1.03 H new ATOM 0 HD23 LEU A 56 5.903 4.103 -0.766 1.00 1.03 H new ATOM 904 N SER A 57 10.550 6.045 0.261 1.00 0.68 N ATOM 905 CA SER A 57 11.697 6.523 0.970 1.00 0.75 C ATOM 906 C SER A 57 11.378 7.657 1.884 1.00 0.76 C ATOM 907 O SER A 57 11.836 7.719 3.024 1.00 0.84 O ATOM 908 CB SER A 57 12.850 6.913 0.031 1.00 0.84 C ATOM 909 OG SER A 57 14.044 7.201 0.743 1.00 1.19 O ATOM 0 H SER A 57 10.591 6.218 -0.743 1.00 0.68 H new ATOM 0 HA SER A 57 12.026 5.682 1.580 1.00 0.75 H new ATOM 0 HB2 SER A 57 13.035 6.101 -0.672 1.00 0.84 H new ATOM 0 HB3 SER A 57 12.560 7.784 -0.557 1.00 0.84 H new ATOM 0 HG SER A 57 14.752 7.443 0.110 1.00 1.19 H new ATOM 915 N ASP A 58 10.444 8.559 1.533 1.00 0.75 N ATOM 916 CA ASP A 58 9.965 9.650 2.323 1.00 0.78 C ATOM 917 C ASP A 58 9.421 9.204 3.637 1.00 0.77 C ATOM 918 O ASP A 58 9.655 9.815 4.679 1.00 0.86 O ATOM 919 CB ASP A 58 8.929 10.441 1.510 1.00 0.83 C ATOM 920 CG ASP A 58 9.590 11.105 0.310 1.00 1.23 C ATOM 921 OD1 ASP A 58 10.533 11.925 0.469 1.00 1.86 O ATOM 922 OD2 ASP A 58 9.144 10.833 -0.836 1.00 1.90 O ATOM 0 H ASP A 58 9.988 8.520 0.622 1.00 0.75 H new ATOM 0 HA ASP A 58 10.805 10.303 2.562 1.00 0.78 H new ATOM 0 HB2 ASP A 58 8.136 9.774 1.173 1.00 0.83 H new ATOM 0 HB3 ASP A 58 8.463 11.198 2.141 1.00 0.83 H new ATOM 927 N TYR A 59 8.656 8.100 3.680 1.00 0.72 N ATOM 928 CA TYR A 59 8.095 7.514 4.857 1.00 0.73 C ATOM 929 C TYR A 59 9.007 6.523 5.493 1.00 0.76 C ATOM 930 O TYR A 59 8.587 5.991 6.520 1.00 0.89 O ATOM 931 CB TYR A 59 6.766 6.821 4.514 1.00 0.73 C ATOM 932 CG TYR A 59 5.669 7.780 4.202 1.00 0.67 C ATOM 933 CD1 TYR A 59 4.941 8.450 5.156 1.00 0.74 C ATOM 934 CD2 TYR A 59 5.339 7.967 2.880 1.00 0.67 C ATOM 935 CE1 TYR A 59 3.910 9.286 4.795 1.00 0.77 C ATOM 936 CE2 TYR A 59 4.322 8.813 2.502 1.00 0.70 C ATOM 937 CZ TYR A 59 3.615 9.489 3.467 1.00 0.74 C ATOM 938 OH TYR A 59 2.595 10.403 3.127 1.00 0.86 O ATOM 0 H TYR A 59 8.413 7.582 2.835 1.00 0.72 H new ATOM 0 HA TYR A 59 7.934 8.324 5.568 1.00 0.73 H new ATOM 0 HB2 TYR A 59 6.917 6.161 3.660 1.00 0.73 H new ATOM 0 HB3 TYR A 59 6.464 6.193 5.352 1.00 0.73 H new ATOM 0 HD1 TYR A 59 5.181 8.319 6.201 1.00 0.74 H new ATOM 0 HD2 TYR A 59 5.892 7.436 2.119 1.00 0.67 H new ATOM 0 HE1 TYR A 59 3.330 9.785 5.557 1.00 0.77 H new ATOM 0 HE2 TYR A 59 4.082 8.944 1.457 1.00 0.70 H new ATOM 0 HH TYR A 59 2.546 11.106 3.808 1.00 0.86 H new ATOM 948 N ASN A 60 10.250 6.317 5.020 1.00 0.74 N ATOM 949 CA ASN A 60 11.196 5.371 5.525 1.00 0.79 C ATOM 950 C ASN A 60 10.824 3.928 5.552 1.00 0.75 C ATOM 951 O ASN A 60 11.104 3.299 6.571 1.00 0.86 O ATOM 952 CB ASN A 60 11.793 5.867 6.852 1.00 0.95 C ATOM 953 CG ASN A 60 12.410 7.256 6.763 1.00 1.25 C ATOM 954 OD1 ASN A 60 12.103 8.174 7.523 1.00 1.84 O ATOM 955 ND2 ASN A 60 13.389 7.340 5.824 1.00 1.83 N ATOM 0 H ASN A 60 10.618 6.849 4.231 1.00 0.74 H new ATOM 0 HA ASN A 60 11.963 5.348 4.751 1.00 0.79 H new ATOM 0 HB2 ASN A 60 11.012 5.874 7.612 1.00 0.95 H new ATOM 0 HB3 ASN A 60 12.554 5.161 7.184 1.00 0.95 H new ATOM 0 HD21 ASN A 60 13.921 8.204 5.717 1.00 1.83 H new ATOM 0 HD22 ASN A 60 13.592 6.539 5.226 1.00 1.83 H new ATOM 962 N ILE A 61 10.277 3.393 4.446 1.00 0.67 N ATOM 963 CA ILE A 61 9.867 2.024 4.386 1.00 0.65 C ATOM 964 C ILE A 61 10.962 1.224 3.766 1.00 0.66 C ATOM 965 O ILE A 61 11.488 1.669 2.747 1.00 0.75 O ATOM 966 CB ILE A 61 8.556 1.877 3.675 1.00 0.63 C ATOM 967 CG1 ILE A 61 7.475 2.792 4.277 1.00 0.70 C ATOM 968 CG2 ILE A 61 8.073 0.420 3.569 1.00 0.72 C ATOM 969 CD1 ILE A 61 6.100 2.475 3.693 1.00 0.82 C ATOM 0 H ILE A 61 10.117 3.915 3.584 1.00 0.67 H new ATOM 0 HA ILE A 61 9.694 1.642 5.392 1.00 0.65 H new ATOM 0 HB ILE A 61 8.738 2.204 2.651 1.00 0.63 H new ATOM 0 HG12 ILE A 61 7.451 2.668 5.360 1.00 0.70 H new ATOM 0 HG13 ILE A 61 7.726 3.834 4.081 1.00 0.70 H new ATOM 0 HG21 ILE A 61 7.119 0.390 3.043 1.00 0.72 H new ATOM 0 HG22 ILE A 61 8.808 -0.168 3.020 1.00 0.72 H new ATOM 0 HG23 ILE A 61 7.949 0.004 4.569 1.00 0.72 H new ATOM 0 HD11 ILE A 61 5.355 3.136 4.136 1.00 0.82 H new ATOM 0 HD12 ILE A 61 6.120 2.623 2.613 1.00 0.82 H new ATOM 0 HD13 ILE A 61 5.842 1.439 3.912 1.00 0.82 H new ATOM 981 N GLN A 62 11.381 0.104 4.382 1.00 0.67 N ATOM 982 CA GLN A 62 12.381 -0.644 3.686 1.00 0.70 C ATOM 983 C GLN A 62 11.736 -1.935 3.317 1.00 0.62 C ATOM 984 O GLN A 62 10.518 -2.109 3.268 1.00 0.64 O ATOM 985 CB GLN A 62 13.517 -0.882 4.696 1.00 0.85 C ATOM 986 CG GLN A 62 14.240 0.359 5.226 1.00 1.27 C ATOM 987 CD GLN A 62 15.462 -0.043 6.039 1.00 1.57 C ATOM 988 OE1 GLN A 62 15.845 -1.205 6.169 1.00 2.08 O ATOM 989 NE2 GLN A 62 16.170 0.956 6.631 1.00 2.16 N ATOM 0 H GLN A 62 11.064 -0.260 5.280 1.00 0.67 H new ATOM 0 HA GLN A 62 12.772 -0.149 2.797 1.00 0.70 H new ATOM 0 HB2 GLN A 62 13.107 -1.426 5.547 1.00 0.85 H new ATOM 0 HB3 GLN A 62 14.256 -1.532 4.229 1.00 0.85 H new ATOM 0 HG2 GLN A 62 14.543 0.994 4.393 1.00 1.27 H new ATOM 0 HG3 GLN A 62 13.561 0.946 5.845 1.00 1.27 H new ATOM 0 HE21 GLN A 62 15.865 1.924 6.533 1.00 2.16 H new ATOM 0 HE22 GLN A 62 17.006 0.737 7.173 1.00 2.16 H new ATOM 998 N LYS A 63 12.488 -3.011 3.024 1.00 0.64 N ATOM 999 CA LYS A 63 12.103 -4.370 2.798 1.00 0.62 C ATOM 1000 C LYS A 63 11.326 -5.040 3.879 1.00 0.59 C ATOM 1001 O LYS A 63 11.517 -4.796 5.069 1.00 0.66 O ATOM 1002 CB LYS A 63 13.316 -5.195 2.338 1.00 0.74 C ATOM 1003 CG LYS A 63 14.272 -5.617 3.455 1.00 0.89 C ATOM 1004 CD LYS A 63 15.508 -6.356 2.937 1.00 1.11 C ATOM 1005 CE LYS A 63 16.484 -6.910 3.977 1.00 1.47 C ATOM 1006 NZ LYS A 63 16.034 -8.136 4.674 1.00 2.12 N ATOM 0 H LYS A 63 13.499 -2.909 2.935 1.00 0.64 H new ATOM 0 HA LYS A 63 11.366 -4.320 1.996 1.00 0.62 H new ATOM 0 HB2 LYS A 63 12.956 -6.090 1.831 1.00 0.74 H new ATOM 0 HB3 LYS A 63 13.874 -4.614 1.603 1.00 0.74 H new ATOM 0 HG2 LYS A 63 14.589 -4.733 4.008 1.00 0.89 H new ATOM 0 HG3 LYS A 63 13.740 -6.258 4.158 1.00 0.89 H new ATOM 0 HD2 LYS A 63 15.169 -7.186 2.317 1.00 1.11 H new ATOM 0 HD3 LYS A 63 16.059 -5.677 2.286 1.00 1.11 H new ATOM 0 HE2 LYS A 63 17.434 -7.119 3.485 1.00 1.47 H new ATOM 0 HE3 LYS A 63 16.674 -6.137 4.722 1.00 1.47 H new ATOM 0 HZ1 LYS A 63 16.664 -8.328 5.479 1.00 2.12 H new ATOM 0 HZ2 LYS A 63 15.062 -8.002 5.019 1.00 2.12 H new ATOM 0 HZ3 LYS A 63 16.060 -8.940 4.014 1.00 2.12 H new ATOM 1020 N GLU A 64 10.518 -6.042 3.490 1.00 0.57 N ATOM 1021 CA GLU A 64 9.761 -6.946 4.299 1.00 0.58 C ATOM 1022 C GLU A 64 8.868 -6.206 5.233 1.00 0.56 C ATOM 1023 O GLU A 64 8.484 -6.594 6.336 1.00 0.70 O ATOM 1024 CB GLU A 64 10.770 -7.849 5.027 1.00 0.72 C ATOM 1025 CG GLU A 64 11.704 -8.596 4.074 1.00 0.96 C ATOM 1026 CD GLU A 64 12.925 -9.272 4.681 1.00 1.18 C ATOM 1027 OE1 GLU A 64 13.617 -8.715 5.575 1.00 1.71 O ATOM 1028 OE2 GLU A 64 13.270 -10.424 4.305 1.00 1.69 O ATOM 0 H GLU A 64 10.382 -6.238 2.498 1.00 0.57 H new ATOM 0 HA GLU A 64 9.096 -7.561 3.692 1.00 0.58 H new ATOM 0 HB2 GLU A 64 11.366 -7.242 5.708 1.00 0.72 H new ATOM 0 HB3 GLU A 64 10.228 -8.572 5.636 1.00 0.72 H new ATOM 0 HG2 GLU A 64 11.120 -9.357 3.556 1.00 0.96 H new ATOM 0 HG3 GLU A 64 12.050 -7.891 3.318 1.00 0.96 H new ATOM 1035 N SER A 65 8.335 -5.031 4.851 1.00 0.51 N ATOM 1036 CA SER A 65 7.476 -4.256 5.690 1.00 0.51 C ATOM 1037 C SER A 65 6.052 -4.651 5.490 1.00 0.43 C ATOM 1038 O SER A 65 5.698 -5.012 4.369 1.00 0.50 O ATOM 1039 CB SER A 65 7.613 -2.755 5.384 1.00 0.65 C ATOM 1040 OG SER A 65 8.893 -2.229 5.702 1.00 1.04 O ATOM 0 H SER A 65 8.506 -4.610 3.938 1.00 0.51 H new ATOM 0 HA SER A 65 7.773 -4.445 6.722 1.00 0.51 H new ATOM 0 HB2 SER A 65 7.412 -2.588 4.326 1.00 0.65 H new ATOM 0 HB3 SER A 65 6.854 -2.207 5.943 1.00 0.65 H new ATOM 0 HG SER A 65 9.441 -2.189 4.890 1.00 1.04 H new ATOM 1046 N THR A 66 5.242 -4.663 6.563 1.00 0.45 N ATOM 1047 CA THR A 66 3.861 -5.002 6.412 1.00 0.45 C ATOM 1048 C THR A 66 3.147 -3.699 6.297 1.00 0.43 C ATOM 1049 O THR A 66 3.053 -2.959 7.274 1.00 0.58 O ATOM 1050 CB THR A 66 3.339 -5.899 7.495 1.00 0.61 C ATOM 1051 OG1 THR A 66 3.988 -7.162 7.448 1.00 0.79 O ATOM 1052 CG2 THR A 66 1.878 -6.244 7.164 1.00 0.78 C ATOM 0 H THR A 66 5.534 -4.443 7.515 1.00 0.45 H new ATOM 0 HA THR A 66 3.697 -5.610 5.523 1.00 0.45 H new ATOM 0 HB THR A 66 3.482 -5.392 8.449 1.00 0.61 H new ATOM 0 HG1 THR A 66 3.639 -7.736 8.161 1.00 0.79 H new ATOM 0 HG21 THR A 66 1.474 -6.897 7.938 1.00 0.78 H new ATOM 0 HG22 THR A 66 1.289 -5.328 7.118 1.00 0.78 H new ATOM 0 HG23 THR A 66 1.833 -6.752 6.201 1.00 0.78 H new ATOM 1060 N LEU A 67 2.550 -3.358 5.141 1.00 0.38 N ATOM 1061 CA LEU A 67 1.608 -2.285 5.048 1.00 0.38 C ATOM 1062 C LEU A 67 0.286 -2.965 4.944 1.00 0.37 C ATOM 1063 O LEU A 67 0.260 -4.184 4.780 1.00 0.50 O ATOM 1064 CB LEU A 67 1.756 -1.442 3.772 1.00 0.46 C ATOM 1065 CG LEU A 67 3.085 -0.709 3.521 1.00 0.65 C ATOM 1066 CD1 LEU A 67 4.317 -1.598 3.274 1.00 1.40 C ATOM 1067 CD2 LEU A 67 2.980 0.355 2.416 1.00 1.31 C ATOM 0 H LEU A 67 2.724 -3.835 4.256 1.00 0.38 H new ATOM 0 HA LEU A 67 1.743 -1.616 5.898 1.00 0.38 H new ATOM 0 HB2 LEU A 67 1.574 -2.097 2.920 1.00 0.46 H new ATOM 0 HB3 LEU A 67 0.962 -0.695 3.775 1.00 0.46 H new ATOM 0 HG LEU A 67 3.262 -0.224 4.481 1.00 0.65 H new ATOM 0 HD11 LEU A 67 5.192 -0.969 3.110 1.00 1.40 H new ATOM 0 HD12 LEU A 67 4.486 -2.236 4.142 1.00 1.40 H new ATOM 0 HD13 LEU A 67 4.147 -2.220 2.395 1.00 1.40 H new ATOM 0 HD21 LEU A 67 3.948 0.839 2.283 1.00 1.31 H new ATOM 0 HD22 LEU A 67 2.680 -0.119 1.481 1.00 1.31 H new ATOM 0 HD23 LEU A 67 2.237 1.101 2.699 1.00 1.31 H new ATOM 1079 N HIS A 68 -0.759 -2.126 5.064 1.00 0.35 N ATOM 1080 CA HIS A 68 -2.087 -2.649 5.155 1.00 0.37 C ATOM 1081 C HIS A 68 -3.007 -2.070 4.137 1.00 0.35 C ATOM 1082 O HIS A 68 -3.005 -0.863 3.896 1.00 0.48 O ATOM 1083 CB HIS A 68 -2.598 -2.569 6.604 1.00 0.49 C ATOM 1084 CG HIS A 68 -1.883 -3.370 7.650 1.00 0.75 C ATOM 1085 ND1 HIS A 68 -0.688 -3.124 8.296 1.00 1.35 N ATOM 1086 CD2 HIS A 68 -2.263 -4.611 8.053 1.00 1.48 C ATOM 1087 CE1 HIS A 68 -0.443 -4.175 9.122 1.00 1.41 C ATOM 1088 NE2 HIS A 68 -1.399 -5.080 9.021 1.00 1.51 N ATOM 0 H HIS A 68 -0.689 -1.109 5.097 1.00 0.35 H new ATOM 0 HA HIS A 68 -2.059 -3.708 4.899 1.00 0.37 H new ATOM 0 HB2 HIS A 68 -2.572 -1.523 6.909 1.00 0.49 H new ATOM 0 HB3 HIS A 68 -3.644 -2.876 6.606 1.00 0.49 H new ATOM 0 HD2 HIS A 68 -3.117 -5.151 7.671 1.00 1.48 H new ATOM 0 HE1 HIS A 68 0.416 -4.258 9.772 1.00 1.41 H new ATOM 0 HE2 HIS A 68 -1.482 -5.948 9.550 1.00 1.51 H new ATOM 1096 N LEU A 69 -3.897 -2.855 3.505 1.00 0.36 N ATOM 1097 CA LEU A 69 -4.809 -2.267 2.574 1.00 0.38 C ATOM 1098 C LEU A 69 -6.146 -2.019 3.182 1.00 0.41 C ATOM 1099 O LEU A 69 -6.753 -2.925 3.753 1.00 0.56 O ATOM 1100 CB LEU A 69 -4.995 -3.042 1.258 1.00 0.48 C ATOM 1101 CG LEU A 69 -5.765 -2.320 0.140 1.00 0.56 C ATOM 1102 CD1 LEU A 69 -5.252 -0.922 -0.244 1.00 1.01 C ATOM 1103 CD2 LEU A 69 -5.853 -3.280 -1.059 1.00 1.14 C ATOM 0 H LEU A 69 -3.986 -3.863 3.631 1.00 0.36 H new ATOM 0 HA LEU A 69 -4.329 -1.323 2.317 1.00 0.38 H new ATOM 0 HB2 LEU A 69 -4.009 -3.308 0.876 1.00 0.48 H new ATOM 0 HB3 LEU A 69 -5.513 -3.975 1.482 1.00 0.48 H new ATOM 0 HG LEU A 69 -6.757 -2.084 0.525 1.00 0.56 H new ATOM 0 HD11 LEU A 69 -5.873 -0.513 -1.041 1.00 1.01 H new ATOM 0 HD12 LEU A 69 -5.299 -0.266 0.625 1.00 1.01 H new ATOM 0 HD13 LEU A 69 -4.220 -0.995 -0.588 1.00 1.01 H new ATOM 0 HD21 LEU A 69 -6.395 -2.798 -1.872 1.00 1.14 H new ATOM 0 HD22 LEU A 69 -4.848 -3.536 -1.394 1.00 1.14 H new ATOM 0 HD23 LEU A 69 -6.378 -4.187 -0.761 1.00 1.14 H new ATOM 1115 N VAL A 70 -6.582 -0.747 3.127 1.00 0.45 N ATOM 1116 CA VAL A 70 -7.891 -0.369 3.562 1.00 0.56 C ATOM 1117 C VAL A 70 -8.494 0.331 2.394 1.00 0.55 C ATOM 1118 O VAL A 70 -7.777 0.770 1.496 1.00 0.58 O ATOM 1119 CB VAL A 70 -7.879 0.512 4.776 1.00 0.77 C ATOM 1120 CG1 VAL A 70 -9.235 0.954 5.350 1.00 1.23 C ATOM 1121 CG2 VAL A 70 -7.169 -0.298 5.874 1.00 0.97 C ATOM 0 H VAL A 70 -6.019 0.028 2.776 1.00 0.45 H new ATOM 0 HA VAL A 70 -8.463 -1.244 3.870 1.00 0.56 H new ATOM 0 HB VAL A 70 -7.398 1.439 4.464 1.00 0.77 H new ATOM 0 HG11 VAL A 70 -9.072 1.585 6.224 1.00 1.23 H new ATOM 0 HG12 VAL A 70 -9.784 1.515 4.594 1.00 1.23 H new ATOM 0 HG13 VAL A 70 -9.811 0.075 5.640 1.00 1.23 H new ATOM 0 HG21 VAL A 70 -7.127 0.291 6.790 1.00 0.97 H new ATOM 0 HG22 VAL A 70 -7.720 -1.220 6.060 1.00 0.97 H new ATOM 0 HG23 VAL A 70 -6.156 -0.539 5.551 1.00 0.97 H new ATOM 1131 N LEU A 71 -9.825 0.510 2.315 1.00 0.73 N ATOM 1132 CA LEU A 71 -10.535 1.151 1.253 1.00 0.84 C ATOM 1133 C LEU A 71 -11.451 2.188 1.807 1.00 0.85 C ATOM 1134 O LEU A 71 -12.003 2.130 2.904 1.00 1.03 O ATOM 1135 CB LEU A 71 -11.376 0.054 0.577 1.00 1.26 C ATOM 1136 CG LEU A 71 -10.648 -1.177 0.012 1.00 1.86 C ATOM 1137 CD1 LEU A 71 -11.663 -2.237 -0.446 1.00 1.95 C ATOM 1138 CD2 LEU A 71 -9.632 -0.782 -1.073 1.00 2.78 C ATOM 0 H LEU A 71 -10.450 0.181 3.050 1.00 0.73 H new ATOM 0 HA LEU A 71 -9.849 1.632 0.556 1.00 0.84 H new ATOM 0 HB2 LEU A 71 -12.110 -0.297 1.303 1.00 1.26 H new ATOM 0 HB3 LEU A 71 -11.931 0.516 -0.239 1.00 1.26 H new ATOM 0 HG LEU A 71 -10.058 -1.636 0.805 1.00 1.86 H new ATOM 0 HD11 LEU A 71 -11.132 -3.102 -0.843 1.00 1.95 H new ATOM 0 HD12 LEU A 71 -12.275 -2.545 0.402 1.00 1.95 H new ATOM 0 HD13 LEU A 71 -12.303 -1.817 -1.222 1.00 1.95 H new ATOM 0 HD21 LEU A 71 -9.136 -1.676 -1.450 1.00 2.78 H new ATOM 0 HD22 LEU A 71 -10.150 -0.282 -1.891 1.00 2.78 H new ATOM 0 HD23 LEU A 71 -8.889 -0.107 -0.647 1.00 2.78 H new ATOM 1150 N ARG A 72 -11.562 3.219 0.950 1.00 0.92 N ATOM 1151 CA ARG A 72 -12.407 4.329 1.266 1.00 1.10 C ATOM 1152 C ARG A 72 -13.817 4.012 0.902 1.00 1.35 C ATOM 1153 O ARG A 72 -14.105 3.456 -0.156 1.00 1.56 O ATOM 1154 CB ARG A 72 -11.938 5.434 0.304 1.00 1.34 C ATOM 1155 CG ARG A 72 -12.609 6.798 0.475 1.00 1.65 C ATOM 1156 CD ARG A 72 -12.036 7.730 -0.595 1.00 1.99 C ATOM 1157 NE ARG A 72 -12.844 8.952 -0.325 1.00 2.54 N ATOM 1158 CZ ARG A 72 -12.522 10.198 -0.781 1.00 2.98 C ATOM 1159 NH1 ARG A 72 -11.554 10.375 -1.727 1.00 2.89 N ATOM 1160 NH2 ARG A 72 -13.031 11.298 -0.154 1.00 3.75 N ATOM 0 H ARG A 72 -11.077 3.285 0.055 1.00 0.92 H new ATOM 0 HA ARG A 72 -12.358 4.591 2.323 1.00 1.10 H new ATOM 0 HB2 ARG A 72 -10.862 5.562 0.425 1.00 1.34 H new ATOM 0 HB3 ARG A 72 -12.105 5.094 -0.718 1.00 1.34 H new ATOM 0 HG2 ARG A 72 -13.690 6.710 0.367 1.00 1.65 H new ATOM 0 HG3 ARG A 72 -12.419 7.196 1.472 1.00 1.65 H new ATOM 0 HD2 ARG A 72 -10.967 7.901 -0.471 1.00 1.99 H new ATOM 0 HD3 ARG A 72 -12.183 7.347 -1.605 1.00 1.99 H new ATOM 0 HE ARG A 72 -13.690 8.852 0.235 1.00 2.54 H new ATOM 0 HH11 ARG A 72 -11.057 9.569 -2.106 1.00 2.89 H new ATOM 0 HH12 ARG A 72 -11.327 11.314 -2.055 1.00 2.89 H new ATOM 0 HH21 ARG A 72 -13.648 11.187 0.650 1.00 3.75 H new ATOM 0 HH22 ARG A 72 -12.794 12.232 -0.490 1.00 3.75 H new ATOM 1174 N LEU A 73 -14.827 4.394 1.705 1.00 1.54 N ATOM 1175 CA LEU A 73 -16.225 4.190 1.481 1.00 1.93 C ATOM 1176 C LEU A 73 -16.985 5.412 1.098 1.00 2.13 C ATOM 1177 O LEU A 73 -17.696 5.990 1.918 1.00 2.57 O ATOM 1178 CB LEU A 73 -16.732 3.660 2.833 1.00 2.23 C ATOM 1179 CG LEU A 73 -15.924 2.493 3.427 1.00 2.50 C ATOM 1180 CD1 LEU A 73 -16.316 2.272 4.897 1.00 2.79 C ATOM 1181 CD2 LEU A 73 -16.227 1.257 2.564 1.00 3.14 C ATOM 0 H LEU A 73 -14.650 4.885 2.581 1.00 1.54 H new ATOM 0 HA LEU A 73 -16.374 3.518 0.636 1.00 1.93 H new ATOM 0 HB2 LEU A 73 -16.733 4.482 3.549 1.00 2.23 H new ATOM 0 HB3 LEU A 73 -17.767 3.340 2.714 1.00 2.23 H new ATOM 0 HG LEU A 73 -14.854 2.700 3.417 1.00 2.50 H new ATOM 0 HD11 LEU A 73 -15.738 1.444 5.307 1.00 2.79 H new ATOM 0 HD12 LEU A 73 -16.109 3.177 5.469 1.00 2.79 H new ATOM 0 HD13 LEU A 73 -17.379 2.038 4.959 1.00 2.79 H new ATOM 0 HD21 LEU A 73 -15.674 0.400 2.949 1.00 3.14 H new ATOM 0 HD22 LEU A 73 -17.295 1.043 2.597 1.00 3.14 H new ATOM 0 HD23 LEU A 73 -15.927 1.450 1.534 1.00 3.14 H new ATOM 1193 N ARG A 74 -16.856 5.920 -0.142 1.00 2.32 N ATOM 1194 CA ARG A 74 -17.676 6.953 -0.693 1.00 2.55 C ATOM 1195 C ARG A 74 -19.099 6.535 -0.834 1.00 2.58 C ATOM 1196 O ARG A 74 -20.024 7.345 -0.810 1.00 3.08 O ATOM 1197 CB ARG A 74 -17.080 7.411 -2.035 1.00 3.29 C ATOM 1198 CG ARG A 74 -17.585 8.738 -2.607 1.00 4.01 C ATOM 1199 CD ARG A 74 -16.711 9.031 -3.829 1.00 4.67 C ATOM 1200 NE ARG A 74 -17.293 8.211 -4.929 1.00 5.36 N ATOM 1201 CZ ARG A 74 -16.504 7.673 -5.906 1.00 6.04 C ATOM 1202 NH1 ARG A 74 -15.322 8.238 -6.288 1.00 6.20 N ATOM 1203 NH2 ARG A 74 -17.080 6.757 -6.738 1.00 6.80 N ATOM 0 H ARG A 74 -16.142 5.592 -0.793 1.00 2.32 H new ATOM 0 HA ARG A 74 -17.683 7.794 0.000 1.00 2.55 H new ATOM 0 HB2 ARG A 74 -15.999 7.483 -1.918 1.00 3.29 H new ATOM 0 HB3 ARG A 74 -17.269 6.631 -2.773 1.00 3.29 H new ATOM 0 HG2 ARG A 74 -18.636 8.667 -2.887 1.00 4.01 H new ATOM 0 HG3 ARG A 74 -17.505 9.537 -1.869 1.00 4.01 H new ATOM 0 HD2 ARG A 74 -16.725 10.092 -4.078 1.00 4.67 H new ATOM 0 HD3 ARG A 74 -15.671 8.761 -3.644 1.00 4.67 H new ATOM 0 HE ARG A 74 -18.300 8.048 -4.953 1.00 5.36 H new ATOM 0 HH11 ARG A 74 -14.998 9.095 -5.839 1.00 6.20 H new ATOM 0 HH12 ARG A 74 -14.763 7.804 -7.022 1.00 6.20 H new ATOM 0 HH21 ARG A 74 -18.060 6.502 -6.615 1.00 6.80 H new ATOM 0 HH22 ARG A 74 -16.531 6.328 -7.483 1.00 6.80 H new ATOM 1217 N GLY A 75 -19.399 5.250 -1.091 1.00 2.73 N ATOM 1218 CA GLY A 75 -20.699 4.711 -1.347 1.00 3.22 C ATOM 1219 C GLY A 75 -21.005 4.490 -2.789 1.00 3.16 C ATOM 1220 O GLY A 75 -21.532 3.432 -3.128 1.00 3.57 O ATOM 0 H GLY A 75 -18.675 4.532 -1.122 1.00 2.73 H new ATOM 0 HA2 GLY A 75 -20.795 3.762 -0.819 1.00 3.22 H new ATOM 0 HA3 GLY A 75 -21.447 5.386 -0.929 1.00 3.22 H new ATOM 1224 N GLY A 76 -20.676 5.467 -3.652 1.00 3.14 N ATOM 1225 CA GLY A 76 -20.969 5.436 -5.052 1.00 3.37 C ATOM 1226 C GLY A 76 -20.124 6.509 -5.724 1.00 3.48 C ATOM 1227 O GLY A 76 -19.898 7.562 -5.069 1.00 3.87 O ATOM 1228 OXT GLY A 76 -19.620 6.302 -6.860 1.00 3.70 O ATOM 0 H GLY A 76 -20.186 6.314 -3.363 1.00 3.14 H new ATOM 0 HA2 GLY A 76 -20.743 4.454 -5.469 1.00 3.37 H new ATOM 0 HA3 GLY A 76 -22.029 5.620 -5.225 1.00 3.37 H new TER 1232 GLY A 76