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 55 THR OG1 : rot 140:sc= 0.734 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 0.651 USER MOD Set 2.1: A 6 LYS NZ :NH3+ 178:sc= 0.901 (180deg=0) USER MOD Set 2.2: A 12 THR OG1 : rot 150:sc= 0.796 USER MOD Single : A 1 MET CE :methyl 151:sc= -0.161 (180deg=-1.19) USER MOD Single : A 1 MET N :NH3+ -141:sc= 1.6 (180deg=1.16) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 61:sc= 0.0708 USER MOD Single : A 11 LYS NZ :NH3+ -172:sc= 1.11 (180deg=0.866) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0.0247 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.422 USER MOD Single : A 25 ASN : amide:sc= 0 K(o=0,f=-0.65) USER MOD Single : A 27 LYS NZ :NH3+ 158:sc= 2.78 (180deg=1.88) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.0527 X(o=-0.053,f=-0.47) USER MOD Single : A 33 LYS NZ :NH3+ -169:sc=-0.000815 (180deg=-0.0988) USER MOD Single : A 40 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 41 GLN : amide:sc= 0.635 K(o=0.63,f=-2.8!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.0036 X(o=-0.0036,f=-0.35) USER MOD Single : A 59 TYR OH : rot 30:sc= 0.443 USER MOD Single : A 60 ASN : amide:sc= -0.0242 X(o=-0.024,f=-0.024) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00723) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=-0.035) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 10.934 -7.410 -5.237 1.00 9.67 N ATOM 2 CA MET A 1 10.926 -6.990 -3.779 1.00 10.38 C ATOM 3 C MET A 1 9.630 -7.387 -3.165 1.00 9.62 C ATOM 4 O MET A 1 8.560 -7.032 -3.698 1.00 9.62 O ATOM 5 CB MET A 1 11.203 -5.473 -3.758 1.00 13.77 C ATOM 6 CG MET A 1 11.260 -4.766 -2.372 1.00 16.29 C ATOM 7 SD MET A 1 11.783 -3.002 -2.325 1.00 17.17 S ATOM 8 CE MET A 1 10.193 -2.276 -2.272 1.00 16.11 C ATOM 0 H1 MET A 1 11.879 -7.763 -5.491 1.00 9.67 H new ATOM 0 H2 MET A 1 10.232 -8.162 -5.385 1.00 9.67 H new ATOM 0 H3 MET A 1 10.697 -6.593 -5.835 1.00 9.67 H new ATOM 0 HA MET A 1 11.693 -7.482 -3.181 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.153 -5.299 -4.262 1.00 13.77 H new ATOM 0 HB3 MET A 1 10.432 -4.983 -4.353 1.00 13.77 H new ATOM 0 HG2 MET A 1 10.270 -4.833 -1.922 1.00 16.29 H new ATOM 0 HG3 MET A 1 11.939 -5.333 -1.735 1.00 16.29 H new ATOM 0 HE1 MET A 1 10.245 -1.324 -1.744 1.00 16.11 H new ATOM 0 HE2 MET A 1 9.836 -2.108 -3.288 1.00 16.11 H new ATOM 0 HE3 MET A 1 9.506 -2.943 -1.751 1.00 16.11 H new ATOM 20 N GLN A 2 9.533 -8.282 -2.158 1.00 9.27 N ATOM 21 CA GLN A 2 8.295 -8.829 -1.699 1.00 9.07 C ATOM 22 C GLN A 2 7.953 -8.141 -0.375 1.00 8.72 C ATOM 23 O GLN A 2 8.774 -8.222 0.521 1.00 8.22 O ATOM 24 CB GLN A 2 8.268 -10.343 -1.329 1.00 14.46 C ATOM 25 CG GLN A 2 8.414 -11.277 -2.524 1.00 17.01 C ATOM 26 CD GLN A 2 7.645 -12.568 -2.482 1.00 20.10 C ATOM 27 OE1 GLN A 2 6.759 -12.805 -3.323 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.849 -13.319 -1.354 1.00 19.49 N ATOM 0 H GLN A 2 10.345 -8.633 -1.650 1.00 9.27 H new ATOM 0 HA GLN A 2 7.620 -8.679 -2.542 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.071 -10.548 -0.621 1.00 14.46 H new ATOM 0 HB3 GLN A 2 7.330 -10.565 -0.820 1.00 14.46 H new ATOM 0 HG2 GLN A 2 8.112 -10.732 -3.418 1.00 17.01 H new ATOM 0 HG3 GLN A 2 9.471 -11.517 -2.639 1.00 17.01 H new ATOM 0 HE21 GLN A 2 8.594 -13.070 -0.704 1.00 19.49 H new ATOM 0 HE22 GLN A 2 7.255 -14.127 -1.165 1.00 19.49 H new ATOM 37 N ILE A 3 6.781 -7.516 -0.296 1.00 5.87 N ATOM 38 CA ILE A 3 6.333 -6.711 0.829 1.00 5.07 C ATOM 39 C ILE A 3 4.927 -7.034 1.157 1.00 4.01 C ATOM 40 O ILE A 3 4.156 -7.532 0.272 1.00 4.61 O ATOM 41 CB ILE A 3 6.538 -5.216 0.692 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.706 -4.698 -0.507 1.00 4.72 C ATOM 43 CG2 ILE A 3 8.023 -4.892 0.626 1.00 5.58 C ATOM 44 CD1 ILE A 3 6.038 -3.242 -0.786 1.00 10.83 C ATOM 0 H ILE A 3 6.092 -7.561 -1.047 1.00 5.87 H new ATOM 0 HA ILE A 3 6.986 -6.988 1.657 1.00 5.07 H new ATOM 0 HB ILE A 3 6.171 -4.685 1.571 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.913 -5.302 -1.391 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.642 -4.801 -0.293 1.00 4.72 H new ATOM 0 HG21 ILE A 3 8.156 -3.815 0.528 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.511 -5.236 1.538 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.467 -5.393 -0.235 1.00 5.58 H new ATOM 0 HD11 ILE A 3 5.447 -2.889 -1.631 1.00 10.83 H new ATOM 0 HD12 ILE A 3 5.808 -2.641 0.094 1.00 10.83 H new ATOM 0 HD13 ILE A 3 7.098 -3.149 -1.021 1.00 10.83 H new ATOM 56 N PHE A 4 4.510 -6.904 2.412 1.00 4.55 N ATOM 57 CA PHE A 4 3.267 -7.490 2.918 1.00 4.68 C ATOM 58 C PHE A 4 2.347 -6.409 3.263 1.00 5.30 C ATOM 59 O PHE A 4 2.755 -5.322 3.656 1.00 5.58 O ATOM 60 CB PHE A 4 3.516 -8.311 4.260 1.00 4.83 C ATOM 61 CG PHE A 4 4.849 -9.086 4.090 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.954 -10.106 3.113 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.886 -8.903 4.978 1.00 8.34 C ATOM 64 CE1 PHE A 4 6.082 -10.884 2.991 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.988 -9.795 4.944 1.00 10.61 C ATOM 66 CZ PHE A 4 7.095 -10.758 3.904 1.00 8.90 C ATOM 0 H PHE A 4 5.030 -6.383 3.118 1.00 4.55 H new ATOM 0 HA PHE A 4 2.871 -8.149 2.145 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.569 -7.639 5.117 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.692 -9.000 4.447 1.00 4.83 H new ATOM 0 HD1 PHE A 4 4.124 -10.278 2.444 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.860 -8.092 5.690 1.00 8.34 H new ATOM 0 HE1 PHE A 4 6.168 -11.591 2.179 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.748 -9.742 5.710 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.970 -11.387 3.834 1.00 8.90 H new ATOM 76 N VAL A 5 1.050 -6.738 3.180 1.00 4.44 N ATOM 77 CA VAL A 5 -0.041 -5.805 3.461 1.00 3.87 C ATOM 78 C VAL A 5 -1.058 -6.500 4.380 1.00 4.93 C ATOM 79 O VAL A 5 -1.726 -7.421 3.990 1.00 6.84 O ATOM 80 CB VAL A 5 -0.775 -5.342 2.190 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.841 -4.280 2.482 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.205 -4.645 1.224 1.00 9.13 C ATOM 0 H VAL A 5 0.730 -7.669 2.913 1.00 4.44 H new ATOM 0 HA VAL A 5 0.397 -4.924 3.930 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.221 -6.245 1.773 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.328 -3.988 1.552 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.583 -4.688 3.168 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.371 -3.407 2.934 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.331 -4.324 0.331 1.00 9.13 H new ATOM 0 HG22 VAL A 5 0.644 -3.777 1.715 1.00 9.13 H new ATOM 0 HG23 VAL A 5 0.995 -5.341 0.943 1.00 9.13 H new ATOM 92 N LYS A 6 -1.246 -5.943 5.624 1.00 6.04 N ATOM 93 CA LYS A 6 -2.262 -6.375 6.513 1.00 6.12 C ATOM 94 C LYS A 6 -3.547 -5.627 6.251 1.00 6.57 C ATOM 95 O LYS A 6 -3.579 -4.400 5.986 1.00 5.76 O ATOM 96 CB LYS A 6 -1.735 -6.313 7.923 1.00 7.45 C ATOM 97 CG LYS A 6 -0.830 -7.506 8.239 1.00 11.12 C ATOM 98 CD LYS A 6 -0.307 -7.650 9.708 1.00 14.54 C ATOM 99 CE LYS A 6 0.779 -8.697 9.809 1.00 18.84 C ATOM 100 NZ LYS A 6 0.327 -10.029 9.546 1.00 20.55 N ATOM 0 H LYS A 6 -0.671 -5.185 5.992 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.529 -7.418 6.345 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.179 -5.386 8.064 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.570 -6.293 8.624 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -1.373 -8.416 7.985 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.035 -7.456 7.578 1.00 11.12 H new ATOM 0 HD2 LYS A 6 0.078 -6.691 10.054 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -1.134 -7.918 10.365 1.00 14.54 H new ATOM 0 HE2 LYS A 6 1.575 -8.449 9.107 1.00 18.84 H new ATOM 0 HE3 LYS A 6 1.212 -8.662 10.809 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 1.132 -10.686 9.600 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.388 -10.298 10.251 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.091 -10.072 8.595 1.00 20.55 H new ATOM 114 N THR A 7 -4.655 -6.403 6.237 1.00 7.41 N ATOM 115 CA THR A 7 -5.996 -5.887 5.943 1.00 7.48 C ATOM 116 C THR A 7 -6.861 -6.472 7.025 1.00 8.75 C ATOM 117 O THR A 7 -6.423 -7.471 7.618 1.00 8.58 O ATOM 118 CB THR A 7 -6.460 -6.107 4.498 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.583 -6.916 4.394 1.00 11.78 O ATOM 120 CG2 THR A 7 -5.388 -6.669 3.608 1.00 9.17 C ATOM 0 H THR A 7 -4.636 -7.404 6.430 1.00 7.41 H new ATOM 0 HA THR A 7 -6.041 -4.798 5.970 1.00 7.48 H new ATOM 0 HB THR A 7 -6.715 -5.103 4.159 1.00 9.61 H new ATOM 0 HG1 THR A 7 -7.828 -7.015 3.450 1.00 11.78 H new ATOM 0 HG21 THR A 7 -5.783 -6.800 2.601 1.00 9.17 H new ATOM 0 HG22 THR A 7 -4.542 -5.983 3.580 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.060 -7.633 3.997 1.00 9.17 H new ATOM 128 N LEU A 8 -8.079 -5.986 7.284 1.00 9.84 N ATOM 129 CA LEU A 8 -8.855 -6.163 8.514 1.00 14.15 C ATOM 130 C LEU A 8 -9.306 -7.508 8.931 1.00 17.37 C ATOM 131 O LEU A 8 -9.288 -7.869 10.114 1.00 17.01 O ATOM 132 CB LEU A 8 -10.171 -5.382 8.508 1.00 16.63 C ATOM 133 CG LEU A 8 -9.940 -3.842 8.643 1.00 18.88 C ATOM 134 CD1 LEU A 8 -11.269 -3.154 8.333 1.00 19.31 C ATOM 135 CD2 LEU A 8 -9.362 -3.442 10.030 1.00 18.59 C ATOM 0 H LEU A 8 -8.580 -5.423 6.597 1.00 9.84 H new ATOM 0 HA LEU A 8 -8.079 -5.823 9.200 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -10.710 -5.588 7.583 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.801 -5.727 9.328 1.00 16.63 H new ATOM 0 HG LEU A 8 -9.180 -3.515 7.933 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -11.148 -2.074 8.417 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -11.582 -3.406 7.320 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -12.027 -3.490 9.041 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -9.222 -2.362 10.068 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -10.055 -3.746 10.814 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -8.403 -3.938 10.181 1.00 18.59 H new ATOM 147 N THR A 9 -9.618 -8.325 7.914 1.00 18.33 N ATOM 148 CA THR A 9 -10.207 -9.665 8.069 1.00 19.24 C ATOM 149 C THR A 9 -9.186 -10.765 8.142 1.00 19.48 C ATOM 150 O THR A 9 -9.316 -11.763 7.450 1.00 23.14 O ATOM 151 CB THR A 9 -11.315 -10.035 7.046 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.830 -10.023 5.746 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.440 -8.919 7.138 1.00 19.70 C ATOM 0 H THR A 9 -9.465 -8.067 6.939 1.00 18.33 H new ATOM 0 HA THR A 9 -10.702 -9.584 9.037 1.00 19.24 H new ATOM 0 HB THR A 9 -11.687 -11.033 7.277 1.00 18.97 H new ATOM 0 HG1 THR A 9 -10.108 -10.680 5.660 1.00 20.24 H new ATOM 0 HG21 THR A 9 -13.237 -9.147 6.431 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.847 -8.895 8.149 1.00 19.70 H new ATOM 0 HG23 THR A 9 -12.009 -7.947 6.898 1.00 19.70 H new ATOM 161 N GLY A 10 -8.139 -10.616 8.935 1.00 19.43 N ATOM 162 CA GLY A 10 -7.205 -11.698 9.191 1.00 18.74 C ATOM 163 C GLY A 10 -6.228 -11.884 8.024 1.00 17.62 C ATOM 164 O GLY A 10 -5.537 -12.874 7.971 1.00 19.74 O ATOM 0 H GLY A 10 -7.913 -9.746 9.417 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -6.647 -11.490 10.104 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -7.756 -12.624 9.357 1.00 18.74 H new ATOM 168 N LYS A 11 -6.147 -10.869 7.126 1.00 13.56 N ATOM 169 CA LYS A 11 -5.560 -11.012 5.814 1.00 11.91 C ATOM 170 C LYS A 11 -4.111 -10.398 5.818 1.00 10.18 C ATOM 171 O LYS A 11 -3.925 -9.277 6.252 1.00 9.10 O ATOM 172 CB LYS A 11 -6.640 -10.376 4.854 1.00 13.43 C ATOM 173 CG LYS A 11 -6.440 -10.706 3.346 1.00 16.69 C ATOM 174 CD LYS A 11 -7.712 -10.501 2.536 1.00 17.92 C ATOM 175 CE LYS A 11 -7.602 -11.028 1.112 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.812 -10.796 0.386 1.00 21.93 N ATOM 0 H LYS A 11 -6.497 -9.930 7.316 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.367 -12.028 5.469 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.628 -10.721 5.160 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.627 -9.293 4.981 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.648 -10.076 2.940 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.109 -11.739 3.243 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.541 -10.999 3.039 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.950 -9.438 2.507 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -6.769 -10.542 0.604 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -7.384 -12.096 1.131 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -8.764 -11.281 -0.533 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -9.619 -11.163 0.930 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.934 -9.775 0.232 1.00 21.93 H new ATOM 190 N THR A 12 -3.055 -11.122 5.383 1.00 9.63 N ATOM 191 CA THR A 12 -1.761 -10.561 5.041 1.00 9.85 C ATOM 192 C THR A 12 -1.450 -10.940 3.617 1.00 11.66 C ATOM 193 O THR A 12 -1.076 -12.104 3.268 1.00 12.33 O ATOM 194 CB THR A 12 -0.639 -11.106 5.898 1.00 10.85 C ATOM 195 OG1 THR A 12 -0.966 -11.047 7.258 1.00 10.91 O ATOM 196 CG2 THR A 12 0.664 -10.281 5.743 1.00 9.63 C ATOM 0 H THR A 12 -3.096 -12.134 5.263 1.00 9.63 H new ATOM 0 HA THR A 12 -1.822 -9.484 5.196 1.00 9.85 H new ATOM 0 HB THR A 12 -0.491 -12.133 5.563 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.520 -11.779 7.734 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.442 -10.708 6.376 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.988 -10.305 4.703 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.479 -9.249 6.041 1.00 9.63 H new ATOM 204 N ILE A 13 -1.633 -9.992 2.638 1.00 10.42 N ATOM 205 CA ILE A 13 -1.332 -10.326 1.237 1.00 11.84 C ATOM 206 C ILE A 13 0.133 -9.964 0.949 1.00 10.55 C ATOM 207 O ILE A 13 0.697 -9.110 1.743 1.00 11.92 O ATOM 208 CB ILE A 13 -2.269 -9.662 0.182 1.00 14.86 C ATOM 209 CG1 ILE A 13 -2.367 -8.158 0.339 1.00 14.87 C ATOM 210 CG2 ILE A 13 -3.693 -10.331 0.387 1.00 17.08 C ATOM 211 CD1 ILE A 13 -3.183 -7.477 -0.737 1.00 16.46 C ATOM 0 H ILE A 13 -1.971 -9.043 2.798 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.510 -11.396 1.131 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.871 -9.822 -0.820 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -2.807 -7.933 1.311 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -1.362 -7.737 0.339 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.400 -9.907 -0.326 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -3.616 -11.406 0.226 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -4.042 -10.140 1.402 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -3.204 -6.403 -0.552 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -2.733 -7.669 -1.711 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.201 -7.868 -0.724 1.00 16.46 H new ATOM 223 N THR A 14 0.810 -10.612 -0.035 1.00 9.39 N ATOM 224 CA THR A 14 2.250 -10.476 -0.274 1.00 9.63 C ATOM 225 C THR A 14 2.294 -9.913 -1.685 1.00 11.20 C ATOM 226 O THR A 14 1.884 -10.439 -2.706 1.00 11.63 O ATOM 227 CB THR A 14 3.046 -11.731 -0.213 1.00 10.38 C ATOM 228 OG1 THR A 14 3.141 -12.278 1.038 1.00 16.30 O ATOM 229 CG2 THR A 14 4.541 -11.440 -0.609 1.00 11.66 C ATOM 0 H THR A 14 0.354 -11.250 -0.687 1.00 9.39 H new ATOM 0 HA THR A 14 2.701 -9.865 0.508 1.00 9.63 H new ATOM 0 HB THR A 14 2.522 -12.411 -0.885 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.676 -13.098 0.997 1.00 16.30 H new ATOM 0 HG21 THR A 14 5.117 -12.364 -0.562 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.578 -11.041 -1.623 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.966 -10.712 0.083 1.00 11.66 H new ATOM 237 N LEU A 15 2.857 -8.687 -1.857 1.00 8.29 N ATOM 238 CA LEU A 15 3.013 -7.980 -3.124 1.00 9.03 C ATOM 239 C LEU A 15 4.426 -8.037 -3.616 1.00 8.59 C ATOM 240 O LEU A 15 5.380 -7.658 -2.971 1.00 7.79 O ATOM 241 CB LEU A 15 2.575 -6.499 -3.106 1.00 11.08 C ATOM 242 CG LEU A 15 1.385 -6.124 -2.206 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.238 -4.615 -2.177 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.135 -6.911 -2.689 1.00 15.27 C ATOM 0 H LEU A 15 3.226 -8.154 -1.070 1.00 8.29 H new ATOM 0 HA LEU A 15 2.339 -8.512 -3.796 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.431 -5.898 -2.800 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.330 -6.208 -4.127 1.00 11.08 H new ATOM 0 HG LEU A 15 1.536 -6.414 -1.166 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.396 -4.344 -1.540 1.00 15.88 H new ATOM 0 HD12 LEU A 15 2.150 -4.168 -1.782 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.062 -4.247 -3.188 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.719 -6.657 -2.062 1.00 15.27 H new ATOM 0 HD22 LEU A 15 -0.084 -6.647 -3.724 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.330 -7.981 -2.621 1.00 15.27 H new ATOM 256 N GLU A 16 4.609 -8.361 -4.870 1.00 11.04 N ATOM 257 CA GLU A 16 5.814 -8.365 -5.617 1.00 11.50 C ATOM 258 C GLU A 16 5.934 -7.024 -6.329 1.00 10.13 C ATOM 259 O GLU A 16 5.165 -6.718 -7.229 1.00 9.83 O ATOM 260 CB GLU A 16 5.900 -9.665 -6.506 1.00 17.22 C ATOM 261 CG GLU A 16 6.963 -9.624 -7.688 1.00 23.33 C ATOM 262 CD GLU A 16 8.326 -9.622 -7.055 1.00 26.99 C ATOM 263 OE1 GLU A 16 8.821 -10.717 -6.706 1.00 28.86 O ATOM 264 OE2 GLU A 16 8.931 -8.533 -6.911 1.00 28.90 O ATOM 0 H GLU A 16 3.821 -8.660 -5.445 1.00 11.04 H new ATOM 0 HA GLU A 16 6.703 -8.438 -4.991 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.136 -10.510 -5.859 1.00 17.22 H new ATOM 0 HB3 GLU A 16 4.916 -9.856 -6.934 1.00 17.22 H new ATOM 0 HG2 GLU A 16 6.844 -10.487 -8.344 1.00 23.33 H new ATOM 0 HG3 GLU A 16 6.822 -8.735 -8.302 1.00 23.33 H new ATOM 271 N VAL A 17 6.938 -6.273 -5.897 1.00 8.99 N ATOM 272 CA VAL A 17 7.089 -4.859 -6.256 1.00 8.85 C ATOM 273 C VAL A 17 8.601 -4.680 -6.623 1.00 8.04 C ATOM 274 O VAL A 17 9.415 -5.644 -6.652 1.00 8.99 O ATOM 275 CB VAL A 17 6.578 -3.839 -5.247 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.093 -4.112 -5.006 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.427 -3.949 -3.967 1.00 10.54 C ATOM 0 H VAL A 17 7.676 -6.623 -5.286 1.00 8.99 H new ATOM 0 HA VAL A 17 6.431 -4.634 -7.096 1.00 8.85 H new ATOM 0 HB VAL A 17 6.672 -2.816 -5.610 1.00 9.78 H new ATOM 0 HG11 VAL A 17 4.703 -3.393 -4.285 1.00 12.05 H new ATOM 0 HG12 VAL A 17 4.548 -4.016 -5.945 1.00 12.05 H new ATOM 0 HG13 VAL A 17 4.967 -5.122 -4.615 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.074 -3.225 -3.233 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.338 -4.955 -3.556 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.471 -3.746 -4.204 1.00 10.54 H new ATOM 287 N GLU A 18 8.916 -3.419 -6.838 1.00 7.29 N ATOM 288 CA GLU A 18 10.236 -2.997 -7.088 1.00 7.08 C ATOM 289 C GLU A 18 10.391 -1.705 -6.326 1.00 6.45 C ATOM 290 O GLU A 18 9.334 -1.157 -6.103 1.00 5.28 O ATOM 291 CB GLU A 18 10.562 -2.698 -8.621 1.00 10.28 C ATOM 292 CG GLU A 18 10.411 -3.936 -9.528 1.00 12.65 C ATOM 293 CD GLU A 18 11.466 -5.003 -9.195 1.00 14.15 C ATOM 294 OE1 GLU A 18 12.480 -4.789 -8.534 1.00 14.33 O ATOM 295 OE2 GLU A 18 11.145 -6.174 -9.558 1.00 18.17 O ATOM 0 H GLU A 18 8.233 -2.662 -6.839 1.00 7.29 H new ATOM 0 HA GLU A 18 10.913 -3.797 -6.789 1.00 7.08 H new ATOM 0 HB2 GLU A 18 9.899 -1.910 -8.979 1.00 10.28 H new ATOM 0 HB3 GLU A 18 11.581 -2.319 -8.702 1.00 10.28 H new ATOM 0 HG2 GLU A 18 9.413 -4.358 -9.408 1.00 12.65 H new ATOM 0 HG3 GLU A 18 10.508 -3.639 -10.572 1.00 12.65 H new ATOM 302 N PRO A 19 11.489 -1.183 -5.859 1.00 7.24 N ATOM 303 CA PRO A 19 11.635 0.005 -5.098 1.00 7.07 C ATOM 304 C PRO A 19 11.197 1.225 -5.913 1.00 6.65 C ATOM 305 O PRO A 19 10.784 2.217 -5.318 1.00 6.37 O ATOM 306 CB PRO A 19 13.144 0.062 -4.727 1.00 7.61 C ATOM 307 CG PRO A 19 13.819 -0.686 -5.885 1.00 8.16 C ATOM 308 CD PRO A 19 12.834 -1.784 -6.142 1.00 7.49 C ATOM 0 HA PRO A 19 11.010 0.009 -4.205 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.501 1.089 -4.649 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.341 -0.418 -3.768 1.00 7.61 H new ATOM 0 HG2 PRO A 19 13.961 -0.049 -6.758 1.00 8.16 H new ATOM 0 HG3 PRO A 19 14.800 -1.071 -5.608 1.00 8.16 H new ATOM 0 HD2 PRO A 19 12.898 -2.137 -7.171 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.025 -2.642 -5.498 1.00 7.49 H new ATOM 316 N SER A 20 11.196 1.217 -7.229 1.00 6.80 N ATOM 317 CA SER A 20 10.880 2.394 -8.063 1.00 6.28 C ATOM 318 C SER A 20 9.375 2.536 -8.308 1.00 8.45 C ATOM 319 O SER A 20 8.954 3.503 -8.977 1.00 7.26 O ATOM 320 CB SER A 20 11.607 2.307 -9.366 1.00 8.57 C ATOM 321 OG SER A 20 11.519 1.010 -9.957 1.00 11.13 O ATOM 0 H SER A 20 11.417 0.384 -7.775 1.00 6.80 H new ATOM 0 HA SER A 20 11.208 3.280 -7.520 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.199 3.045 -10.056 1.00 8.57 H new ATOM 0 HB3 SER A 20 12.655 2.561 -9.211 1.00 8.57 H new ATOM 0 HG SER A 20 12.008 1.004 -10.806 1.00 11.13 H new ATOM 327 N ASP A 21 8.523 1.664 -7.738 1.00 7.50 N ATOM 328 CA ASP A 21 7.075 1.772 -7.782 1.00 7.70 C ATOM 329 C ASP A 21 6.582 2.769 -6.782 1.00 7.08 C ATOM 330 O ASP A 21 7.050 2.923 -5.671 1.00 8.11 O ATOM 331 CB ASP A 21 6.483 0.328 -7.521 1.00 11.00 C ATOM 332 CG ASP A 21 6.689 -0.706 -8.613 1.00 15.32 C ATOM 333 OD1 ASP A 21 6.785 -0.379 -9.806 1.00 14.36 O ATOM 334 OD2 ASP A 21 6.584 -1.917 -8.281 1.00 18.03 O ATOM 0 H ASP A 21 8.845 0.845 -7.222 1.00 7.50 H new ATOM 0 HA ASP A 21 6.745 2.133 -8.756 1.00 7.70 H new ATOM 0 HB2 ASP A 21 6.923 -0.058 -6.601 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.412 0.427 -7.345 1.00 11.00 H new ATOM 339 N THR A 22 5.687 3.632 -7.307 1.00 5.37 N ATOM 340 CA THR A 22 4.945 4.616 -6.541 1.00 6.01 C ATOM 341 C THR A 22 3.931 3.865 -5.667 1.00 8.01 C ATOM 342 O THR A 22 3.487 2.747 -5.933 1.00 8.11 O ATOM 343 CB THR A 22 4.137 5.576 -7.380 1.00 8.92 C ATOM 344 OG1 THR A 22 3.312 4.895 -8.270 1.00 10.22 O ATOM 345 CG2 THR A 22 5.013 6.563 -8.134 1.00 9.65 C ATOM 0 H THR A 22 5.466 3.652 -8.302 1.00 5.37 H new ATOM 0 HA THR A 22 5.685 5.191 -5.985 1.00 6.01 H new ATOM 0 HB THR A 22 3.517 6.145 -6.687 1.00 8.92 H new ATOM 0 HG1 THR A 22 2.799 5.540 -8.800 1.00 10.22 H new ATOM 0 HG21 THR A 22 4.385 7.231 -8.722 1.00 9.65 H new ATOM 0 HG22 THR A 22 5.598 7.147 -7.423 1.00 9.65 H new ATOM 0 HG23 THR A 22 5.685 6.019 -8.798 1.00 9.65 H new ATOM 353 N ILE A 23 3.409 4.521 -4.615 1.00 8.32 N ATOM 354 CA ILE A 23 2.390 3.990 -3.720 1.00 9.92 C ATOM 355 C ILE A 23 1.130 3.729 -4.618 1.00 10.01 C ATOM 356 O ILE A 23 0.387 2.703 -4.530 1.00 8.71 O ATOM 357 CB ILE A 23 2.060 4.941 -2.601 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.263 5.351 -1.724 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.831 4.455 -1.758 1.00 10.90 C ATOM 360 CD1 ILE A 23 3.976 4.272 -0.893 1.00 12.30 C ATOM 0 H ILE A 23 3.701 5.466 -4.365 1.00 8.32 H new ATOM 0 HA ILE A 23 2.743 3.081 -3.234 1.00 9.92 H new ATOM 0 HB ILE A 23 1.767 5.866 -3.097 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.006 5.809 -2.377 1.00 11.38 H new ATOM 0 HG13 ILE A 23 2.922 6.125 -1.037 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.629 5.172 -0.962 1.00 10.90 H new ATOM 0 HG22 ILE A 23 -0.044 4.374 -2.403 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.052 3.481 -1.322 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.796 4.725 -0.336 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.268 3.823 -0.196 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.370 3.502 -1.557 1.00 12.30 H new ATOM 372 N GLU A 24 0.837 4.612 -5.639 1.00 9.54 N ATOM 373 CA GLU A 24 -0.247 4.387 -6.587 1.00 11.81 C ATOM 374 C GLU A 24 0.041 3.083 -7.388 1.00 11.14 C ATOM 375 O GLU A 24 -0.896 2.291 -7.562 1.00 10.62 O ATOM 376 CB GLU A 24 -0.470 5.611 -7.422 1.00 19.24 C ATOM 377 CG GLU A 24 -1.395 5.353 -8.577 1.00 27.76 C ATOM 378 CD GLU A 24 -1.805 6.592 -9.340 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.945 7.329 -9.901 1.00 34.80 O ATOM 380 OE2 GLU A 24 -3.038 6.847 -9.259 1.00 36.51 O ATOM 0 H GLU A 24 1.354 5.476 -5.800 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.195 4.224 -6.075 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.884 6.403 -6.798 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.487 5.970 -7.799 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.911 4.661 -9.266 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.292 4.858 -8.205 1.00 27.76 H new ATOM 387 N ASN A 25 1.212 2.771 -7.873 1.00 9.43 N ATOM 388 CA ASN A 25 1.554 1.512 -8.550 1.00 10.96 C ATOM 389 C ASN A 25 1.574 0.255 -7.597 1.00 9.68 C ATOM 390 O ASN A 25 1.327 -0.866 -7.976 1.00 9.33 O ATOM 391 CB ASN A 25 2.862 1.580 -9.339 1.00 16.78 C ATOM 392 CG ASN A 25 2.739 2.463 -10.570 1.00 22.31 C ATOM 393 OD1 ASN A 25 1.853 3.309 -10.768 1.00 25.66 O ATOM 394 ND2 ASN A 25 3.607 2.182 -11.548 1.00 24.70 N ATOM 0 H ASN A 25 2.006 3.408 -7.813 1.00 9.43 H new ATOM 0 HA ASN A 25 0.735 1.378 -9.257 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.654 1.963 -8.696 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.156 0.575 -9.642 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.537 2.661 -12.446 1.00 24.70 H new ATOM 0 HD22 ASN A 25 4.339 1.488 -11.396 1.00 24.70 H new ATOM 401 N VAL A 26 1.869 0.449 -6.356 1.00 6.52 N ATOM 402 CA VAL A 26 1.631 -0.552 -5.273 1.00 5.53 C ATOM 403 C VAL A 26 0.149 -0.841 -5.038 1.00 4.42 C ATOM 404 O VAL A 26 -0.205 -1.999 -4.900 1.00 3.40 O ATOM 405 CB VAL A 26 2.231 -0.140 -3.960 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.950 -1.126 -2.843 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.782 0.009 -4.142 1.00 8.12 C ATOM 0 H VAL A 26 2.293 1.313 -6.019 1.00 6.52 H new ATOM 0 HA VAL A 26 2.122 -1.455 -5.636 1.00 5.53 H new ATOM 0 HB VAL A 26 1.771 0.805 -3.671 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.410 -0.772 -1.921 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.873 -1.217 -2.700 1.00 7.25 H new ATOM 0 HG13 VAL A 26 2.364 -2.100 -3.104 1.00 7.25 H new ATOM 0 HG21 VAL A 26 4.232 0.308 -3.196 1.00 8.12 H new ATOM 0 HG22 VAL A 26 4.204 -0.944 -4.459 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.989 0.767 -4.898 1.00 8.12 H new ATOM 417 N LYS A 27 -0.722 0.223 -5.008 1.00 2.64 N ATOM 418 CA LYS A 27 -2.153 0.100 -5.088 1.00 4.14 C ATOM 419 C LYS A 27 -2.728 -0.584 -6.273 1.00 5.58 C ATOM 420 O LYS A 27 -3.784 -1.257 -6.214 1.00 4.11 O ATOM 421 CB LYS A 27 -2.913 1.415 -4.922 1.00 3.97 C ATOM 422 CG LYS A 27 -2.648 2.008 -3.584 1.00 7.45 C ATOM 423 CD LYS A 27 -3.006 3.534 -3.523 1.00 9.02 C ATOM 424 CE LYS A 27 -3.233 4.102 -2.105 1.00 12.90 C ATOM 425 NZ LYS A 27 -4.070 5.282 -2.161 1.00 15.47 N ATOM 0 H LYS A 27 -0.406 1.189 -4.925 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.302 -0.556 -4.230 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.613 2.115 -5.702 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -3.982 1.241 -5.043 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.226 1.472 -2.831 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.596 1.874 -3.333 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -2.203 4.098 -3.998 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -3.907 3.703 -4.113 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.701 3.346 -1.474 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -2.275 4.350 -1.648 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -4.516 5.435 -1.234 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.489 6.109 -2.406 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.807 5.151 -2.883 1.00 15.47 H new ATOM 439 N ALA A 28 -2.120 -0.580 -7.449 1.00 6.61 N ATOM 440 CA ALA A 28 -2.519 -1.414 -8.594 1.00 7.74 C ATOM 441 C ALA A 28 -2.379 -2.917 -8.369 1.00 9.17 C ATOM 442 O ALA A 28 -3.280 -3.712 -8.619 1.00 11.45 O ATOM 443 CB ALA A 28 -1.756 -0.978 -9.885 1.00 7.68 C ATOM 0 H ALA A 28 -1.315 0.014 -7.648 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.588 -1.240 -8.718 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.065 -1.607 -10.720 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -1.987 0.063 -10.110 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.683 -1.086 -9.727 1.00 7.68 H new ATOM 449 N LYS A 29 -1.259 -3.301 -7.700 1.00 8.96 N ATOM 450 CA LYS A 29 -0.960 -4.684 -7.307 1.00 7.90 C ATOM 451 C LYS A 29 -1.969 -5.272 -6.296 1.00 6.92 C ATOM 452 O LYS A 29 -2.401 -6.397 -6.506 1.00 6.87 O ATOM 453 CB LYS A 29 0.439 -4.710 -6.708 1.00 10.28 C ATOM 454 CG LYS A 29 1.597 -4.489 -7.697 1.00 14.94 C ATOM 455 CD LYS A 29 1.614 -5.541 -8.828 1.00 19.69 C ATOM 456 CE LYS A 29 2.826 -5.511 -9.839 1.00 22.63 C ATOM 457 NZ LYS A 29 2.955 -4.214 -10.532 1.00 24.98 N ATOM 0 H LYS A 29 -0.534 -2.640 -7.419 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.031 -5.306 -8.199 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.496 -3.944 -5.934 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.585 -5.672 -6.216 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.515 -3.493 -8.132 1.00 14.94 H new ATOM 0 HG3 LYS A 29 2.544 -4.524 -7.158 1.00 14.94 H new ATOM 0 HD2 LYS A 29 1.585 -6.529 -8.368 1.00 19.69 H new ATOM 0 HD3 LYS A 29 0.695 -5.430 -9.403 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.749 -5.724 -9.300 1.00 22.63 H new ATOM 0 HE3 LYS A 29 2.698 -6.302 -10.578 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 3.765 -4.248 -11.183 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 2.086 -4.020 -11.070 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.105 -3.460 -9.832 1.00 24.98 H new ATOM 471 N ILE A 30 -2.309 -4.439 -5.294 1.00 4.57 N ATOM 472 CA ILE A 30 -3.491 -4.636 -4.399 1.00 5.58 C ATOM 473 C ILE A 30 -4.774 -4.731 -5.199 1.00 7.26 C ATOM 474 O ILE A 30 -5.489 -5.716 -5.025 1.00 9.46 O ATOM 475 CB ILE A 30 -3.636 -3.578 -3.360 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.347 -3.506 -2.532 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.833 -3.924 -2.448 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.398 -2.617 -1.232 1.00 2.00 C ATOM 0 H ILE A 30 -1.773 -3.600 -5.072 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.305 -5.577 -3.881 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.813 -2.612 -3.832 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.070 -4.520 -2.242 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.550 -3.129 -3.173 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.944 -3.153 -1.685 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.743 -3.977 -3.046 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.658 -4.887 -1.968 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.429 -2.646 -0.733 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.636 -1.589 -1.504 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.164 -3.001 -0.558 1.00 2.00 H new ATOM 490 N GLN A 31 -5.080 -3.837 -6.184 1.00 7.06 N ATOM 491 CA GLN A 31 -6.286 -3.876 -7.049 1.00 8.67 C ATOM 492 C GLN A 31 -6.437 -5.156 -7.783 1.00 10.90 C ATOM 493 O GLN A 31 -7.542 -5.652 -7.998 1.00 9.63 O ATOM 494 CB GLN A 31 -6.388 -2.675 -8.025 1.00 9.12 C ATOM 495 CG GLN A 31 -7.781 -2.636 -8.782 1.00 10.76 C ATOM 496 CD GLN A 31 -8.060 -1.281 -9.520 1.00 13.78 C ATOM 497 OE1 GLN A 31 -9.141 -0.768 -9.352 1.00 14.48 O ATOM 498 NE2 GLN A 31 -7.192 -0.734 -10.398 1.00 14.76 N ATOM 0 H GLN A 31 -4.472 -3.047 -6.400 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.118 -3.796 -6.350 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.251 -1.746 -7.471 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.581 -2.733 -8.755 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -7.813 -3.448 -9.508 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.580 -2.819 -8.064 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -6.278 -1.162 -10.545 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -7.451 0.107 -10.914 1.00 14.76 H new ATOM 507 N ASP A 32 -5.313 -5.693 -8.294 1.00 10.93 N ATOM 508 CA ASP A 32 -5.350 -6.964 -9.000 1.00 14.01 C ATOM 509 C ASP A 32 -5.856 -8.101 -8.108 1.00 14.04 C ATOM 510 O ASP A 32 -6.675 -8.922 -8.560 1.00 13.39 O ATOM 511 CB ASP A 32 -3.958 -7.223 -9.471 1.00 18.01 C ATOM 512 CG ASP A 32 -3.941 -8.416 -10.387 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.520 -8.199 -11.482 1.00 26.29 O ATOM 514 OD2 ASP A 32 -3.569 -9.582 -10.087 1.00 25.17 O ATOM 0 H ASP A 32 -4.389 -5.267 -8.227 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.048 -6.917 -9.836 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.573 -6.347 -9.993 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.303 -7.399 -8.618 1.00 18.01 H new ATOM 519 N LYS A 33 -5.354 -8.158 -6.869 1.00 14.22 N ATOM 520 CA LYS A 33 -5.741 -9.151 -5.907 1.00 14.00 C ATOM 521 C LYS A 33 -7.163 -8.978 -5.426 1.00 12.37 C ATOM 522 O LYS A 33 -7.922 -9.931 -5.289 1.00 12.17 O ATOM 523 CB LYS A 33 -4.653 -9.063 -4.760 1.00 18.62 C ATOM 524 CG LYS A 33 -3.637 -10.163 -4.876 1.00 24.00 C ATOM 525 CD LYS A 33 -2.565 -10.058 -3.824 1.00 27.61 C ATOM 526 CE LYS A 33 -1.365 -10.955 -3.965 1.00 27.64 C ATOM 527 NZ LYS A 33 -1.800 -12.341 -4.228 1.00 30.06 N ATOM 0 H LYS A 33 -4.659 -7.499 -6.519 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.759 -10.151 -6.340 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.151 -8.097 -4.807 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -5.143 -9.120 -3.788 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -4.137 -11.128 -4.789 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -3.179 -10.130 -5.864 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.214 -9.026 -3.803 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -3.023 -10.258 -2.855 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.731 -10.603 -4.779 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.765 -10.920 -3.056 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -0.987 -12.983 -4.139 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -2.531 -12.612 -3.540 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -2.189 -12.406 -5.190 1.00 30.06 H new ATOM 541 N GLU A 34 -7.521 -7.764 -5.118 1.00 10.11 N ATOM 542 CA GLU A 34 -8.606 -7.487 -4.170 1.00 10.07 C ATOM 543 C GLU A 34 -9.807 -6.696 -4.713 1.00 9.32 C ATOM 544 O GLU A 34 -10.797 -6.450 -4.034 1.00 11.61 O ATOM 545 CB GLU A 34 -8.080 -6.573 -3.016 1.00 14.77 C ATOM 546 CG GLU A 34 -7.032 -7.207 -2.121 1.00 18.75 C ATOM 547 CD GLU A 34 -7.638 -8.432 -1.459 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.535 -8.250 -0.586 1.00 25.19 O ATOM 549 OE2 GLU A 34 -7.272 -9.602 -1.727 1.00 21.95 O ATOM 0 H GLU A 34 -7.082 -6.929 -5.506 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.930 -8.487 -3.883 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.662 -5.666 -3.453 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.926 -6.269 -2.400 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.155 -7.487 -2.705 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.698 -6.495 -1.366 1.00 18.75 H new ATOM 556 N GLY A 35 -9.720 -6.246 -5.990 1.00 7.22 N ATOM 557 CA GLY A 35 -10.900 -5.542 -6.508 1.00 6.29 C ATOM 558 C GLY A 35 -11.220 -4.139 -5.924 1.00 6.93 C ATOM 559 O GLY A 35 -12.377 -3.770 -5.766 1.00 7.41 O ATOM 0 H GLY A 35 -8.925 -6.346 -6.621 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.781 -5.437 -7.586 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.769 -6.179 -6.344 1.00 6.29 H new ATOM 563 N ILE A 36 -10.252 -3.331 -5.551 1.00 5.86 N ATOM 564 CA ILE A 36 -10.415 -2.106 -4.734 1.00 6.07 C ATOM 565 C ILE A 36 -9.807 -1.017 -5.589 1.00 6.36 C ATOM 566 O ILE A 36 -8.651 -1.216 -5.991 1.00 6.18 O ATOM 567 CB ILE A 36 -9.671 -2.180 -3.405 1.00 7.47 C ATOM 568 CG1 ILE A 36 -9.995 -3.433 -2.569 1.00 8.52 C ATOM 569 CG2 ILE A 36 -9.991 -0.902 -2.715 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.194 -3.559 -1.289 1.00 9.49 C ATOM 0 H ILE A 36 -9.280 -3.500 -5.810 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.462 -1.943 -4.477 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.598 -2.291 -3.564 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.056 -3.423 -2.319 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.820 -4.318 -3.181 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.492 -0.876 -1.747 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.648 -0.065 -3.323 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.069 -0.827 -2.570 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.487 -4.469 -0.765 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.131 -3.604 -1.528 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.387 -2.695 -0.653 1.00 9.49 H new ATOM 582 N PRO A 37 -10.499 0.149 -5.827 1.00 8.65 N ATOM 583 CA PRO A 37 -9.864 1.230 -6.604 1.00 9.18 C ATOM 584 C PRO A 37 -8.774 1.929 -5.737 1.00 9.85 C ATOM 585 O PRO A 37 -9.023 2.209 -4.534 1.00 8.51 O ATOM 586 CB PRO A 37 -11.052 2.171 -6.887 1.00 11.42 C ATOM 587 CG PRO A 37 -12.179 1.845 -5.880 1.00 9.27 C ATOM 588 CD PRO A 37 -11.914 0.322 -5.607 1.00 8.33 C ATOM 0 HA PRO A 37 -9.358 0.901 -7.512 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -10.744 3.212 -6.788 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.406 2.039 -7.909 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -12.106 2.444 -4.973 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -13.169 2.021 -6.300 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.192 0.048 -4.589 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.499 -0.308 -6.278 1.00 8.33 H new ATOM 596 N PRO A 38 -7.639 2.294 -6.346 1.00 8.71 N ATOM 597 CA PRO A 38 -6.541 2.891 -5.622 1.00 9.08 C ATOM 598 C PRO A 38 -6.854 4.071 -4.748 1.00 9.28 C ATOM 599 O PRO A 38 -6.218 4.257 -3.710 1.00 6.50 O ATOM 600 CB PRO A 38 -5.558 3.224 -6.714 1.00 10.31 C ATOM 601 CG PRO A 38 -5.608 2.026 -7.614 1.00 10.81 C ATOM 602 CD PRO A 38 -7.099 1.564 -7.515 1.00 12.00 C ATOM 0 HA PRO A 38 -6.171 2.196 -4.868 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -5.840 4.134 -7.243 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.556 3.384 -6.316 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.333 2.280 -8.638 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -4.922 1.246 -7.284 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -7.650 1.807 -8.423 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.171 0.485 -7.377 1.00 12.00 H new ATOM 610 N ASP A 39 -7.848 4.912 -5.083 1.00 11.20 N ATOM 611 CA ASP A 39 -8.333 6.080 -4.367 1.00 14.96 C ATOM 612 C ASP A 39 -8.925 5.759 -2.994 1.00 13.99 C ATOM 613 O ASP A 39 -8.762 6.510 -2.007 1.00 13.75 O ATOM 614 CB ASP A 39 -9.553 6.793 -5.053 1.00 24.16 C ATOM 615 CG ASP A 39 -9.251 7.190 -6.499 1.00 31.06 C ATOM 616 OD1 ASP A 39 -8.383 8.059 -6.713 1.00 34.22 O ATOM 617 OD2 ASP A 39 -9.871 6.583 -7.409 1.00 35.55 O ATOM 0 H ASP A 39 -8.374 4.768 -5.945 1.00 11.20 H new ATOM 0 HA ASP A 39 -7.430 6.689 -4.333 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.418 6.130 -5.033 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -9.820 7.682 -4.482 1.00 24.16 H new ATOM 622 N GLN A 40 -9.647 4.592 -2.929 1.00 11.60 N ATOM 623 CA GLN A 40 -10.274 4.040 -1.739 1.00 10.76 C ATOM 624 C GLN A 40 -9.249 3.486 -0.732 1.00 8.01 C ATOM 625 O GLN A 40 -9.345 3.589 0.494 1.00 8.96 O ATOM 626 CB GLN A 40 -11.227 2.939 -2.159 1.00 11.14 C ATOM 627 CG GLN A 40 -12.218 2.412 -1.113 1.00 14.85 C ATOM 628 CD GLN A 40 -13.090 1.147 -1.502 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.008 0.077 -0.875 1.00 20.52 O ATOM 630 NE2 GLN A 40 -13.881 1.294 -2.546 1.00 18.16 N ATOM 0 H GLN A 40 -9.797 4.009 -3.752 1.00 11.60 H new ATOM 0 HA GLN A 40 -10.808 4.846 -1.235 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.801 3.301 -3.012 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -10.631 2.096 -2.510 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -11.657 2.169 -0.211 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.899 3.224 -0.856 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -13.920 2.189 -3.034 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -14.454 0.513 -2.866 1.00 18.16 H new ATOM 639 N GLN A 41 -8.233 2.845 -1.337 1.00 6.52 N ATOM 640 CA GLN A 41 -7.149 2.377 -0.576 1.00 3.87 C ATOM 641 C GLN A 41 -6.307 3.388 0.176 1.00 4.79 C ATOM 642 O GLN A 41 -5.922 4.450 -0.311 1.00 6.34 O ATOM 643 CB GLN A 41 -6.200 1.669 -1.558 1.00 4.20 C ATOM 644 CG GLN A 41 -6.862 0.485 -2.386 1.00 3.20 C ATOM 645 CD GLN A 41 -5.857 -0.355 -3.233 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.716 -0.587 -2.775 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.253 -0.632 -4.522 1.00 7.13 N ATOM 0 H GLN A 41 -8.174 2.660 -2.338 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.605 1.763 0.201 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.806 2.407 -2.257 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.351 1.274 -1.000 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.379 -0.180 -1.694 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.618 0.902 -3.051 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.203 -0.413 -4.822 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.596 -1.056 -5.177 1.00 7.13 H new ATOM 656 N ARG A 42 -5.859 3.041 1.342 1.00 5.73 N ATOM 657 CA ARG A 42 -4.959 3.846 2.107 1.00 6.97 C ATOM 658 C ARG A 42 -3.966 2.928 2.733 1.00 7.15 C ATOM 659 O ARG A 42 -4.212 1.828 3.234 1.00 7.33 O ATOM 660 CB ARG A 42 -5.883 4.559 3.110 1.00 13.23 C ATOM 661 CG ARG A 42 -6.824 5.573 2.474 1.00 21.27 C ATOM 662 CD ARG A 42 -7.368 6.462 3.530 1.00 26.14 C ATOM 663 NE ARG A 42 -7.914 7.573 2.700 1.00 32.26 N ATOM 664 CZ ARG A 42 -8.928 8.392 3.028 1.00 34.32 C ATOM 665 NH1 ARG A 42 -9.601 8.174 4.134 1.00 35.30 N ATOM 666 NH2 ARG A 42 -9.265 9.353 2.181 1.00 36.39 N ATOM 0 H ARG A 42 -6.116 2.167 1.800 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.378 4.584 1.554 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.475 3.811 3.638 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.270 5.065 3.856 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -6.293 6.161 1.725 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.637 5.060 1.959 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -8.139 5.973 4.126 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -6.598 6.802 4.222 1.00 26.14 H new ATOM 0 HE ARG A 42 -7.474 7.727 1.793 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -9.353 7.389 4.736 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -10.372 8.790 4.392 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -8.758 9.459 1.302 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -10.031 9.987 2.408 1.00 36.39 H new ATOM 680 N LEU A 43 -2.686 3.368 2.577 1.00 4.65 N ATOM 681 CA LEU A 43 -1.563 2.586 3.064 1.00 3.51 C ATOM 682 C LEU A 43 -0.733 3.363 4.103 1.00 5.56 C ATOM 683 O LEU A 43 -0.285 4.515 3.928 1.00 4.19 O ATOM 684 CB LEU A 43 -0.627 2.091 1.966 1.00 3.74 C ATOM 685 CG LEU A 43 -1.354 1.265 0.929 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.462 1.071 -0.352 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.669 -0.083 1.625 1.00 6.41 C ATOM 0 H LEU A 43 -2.431 4.246 2.124 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.024 1.713 3.526 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.153 2.945 1.482 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.170 1.494 2.411 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.267 1.748 0.582 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.004 0.474 -1.086 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.224 2.045 -0.781 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.461 0.560 -0.079 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.198 -0.736 0.931 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -0.738 -0.559 1.934 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.293 0.097 2.501 1.00 6.41 H new ATOM 699 N ILE A 44 -0.644 2.734 5.341 1.00 4.58 N ATOM 700 CA ILE A 44 -0.009 3.254 6.547 1.00 5.55 C ATOM 701 C ILE A 44 1.244 2.419 6.869 1.00 5.46 C ATOM 702 O ILE A 44 1.182 1.192 6.960 1.00 6.04 O ATOM 703 CB ILE A 44 -0.903 3.354 7.820 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.121 4.310 7.661 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.037 3.776 9.088 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.259 4.024 6.664 1.00 13.90 C ATOM 0 H ILE A 44 -1.044 1.808 5.492 1.00 4.58 H new ATOM 0 HA ILE A 44 0.233 4.288 6.300 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.313 2.355 7.970 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.581 4.399 8.645 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -1.719 5.291 7.406 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -0.682 3.839 9.964 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.740 3.031 9.262 1.00 7.39 H new ATOM 0 HG23 ILE A 44 0.425 4.746 8.906 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.001 4.820 6.721 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.854 3.977 5.653 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -3.729 3.072 6.911 1.00 13.90 H new ATOM 718 N PHE A 45 2.367 3.071 7.156 1.00 6.75 N ATOM 719 CA PHE A 45 3.550 2.470 7.618 1.00 4.70 C ATOM 720 C PHE A 45 4.104 3.382 8.678 1.00 6.34 C ATOM 721 O PHE A 45 4.172 4.564 8.461 1.00 5.45 O ATOM 722 CB PHE A 45 4.726 2.303 6.590 1.00 5.51 C ATOM 723 CG PHE A 45 6.062 1.807 7.100 1.00 5.98 C ATOM 724 CD1 PHE A 45 6.304 0.542 7.639 1.00 6.86 C ATOM 725 CD2 PHE A 45 7.207 2.648 7.048 1.00 5.87 C ATOM 726 CE1 PHE A 45 7.557 0.166 8.148 1.00 6.68 C ATOM 727 CE2 PHE A 45 8.452 2.318 7.587 1.00 6.64 C ATOM 728 CZ PHE A 45 8.571 1.104 8.172 1.00 6.84 C ATOM 0 H PHE A 45 2.449 4.083 7.057 1.00 6.75 H new ATOM 0 HA PHE A 45 3.252 1.466 7.919 1.00 4.70 H new ATOM 0 HB2 PHE A 45 4.392 1.617 5.812 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.890 3.269 6.114 1.00 5.51 H new ATOM 0 HD1 PHE A 45 5.496 -0.175 7.665 1.00 6.86 H new ATOM 0 HD2 PHE A 45 7.107 3.606 6.559 1.00 5.87 H new ATOM 0 HE1 PHE A 45 7.725 -0.836 8.513 1.00 6.68 H new ATOM 0 HE2 PHE A 45 9.285 3.003 7.539 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.494 0.859 8.677 1.00 6.84 H new ATOM 738 N ALA A 46 4.560 2.810 9.850 1.00 6.53 N ATOM 739 CA ALA A 46 5.272 3.542 10.854 1.00 7.15 C ATOM 740 C ALA A 46 4.536 4.755 11.329 1.00 9.00 C ATOM 741 O ALA A 46 5.029 5.834 11.456 1.00 11.15 O ATOM 742 CB ALA A 46 6.690 3.811 10.284 1.00 8.99 C ATOM 0 H ALA A 46 4.421 1.826 10.081 1.00 6.53 H new ATOM 0 HA ALA A 46 5.364 2.963 11.773 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.276 4.369 11.014 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.183 2.862 10.072 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.609 4.391 9.365 1.00 8.99 H new ATOM 748 N GLY A 47 3.232 4.591 11.655 1.00 9.35 N ATOM 749 CA GLY A 47 2.331 5.610 12.119 1.00 11.68 C ATOM 750 C GLY A 47 1.972 6.713 11.184 1.00 11.14 C ATOM 751 O GLY A 47 1.220 7.620 11.501 1.00 13.93 O ATOM 0 H GLY A 47 2.778 3.680 11.588 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.407 5.121 12.428 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.768 6.059 13.011 1.00 11.68 H new ATOM 755 N LYS A 48 2.433 6.602 9.930 1.00 10.47 N ATOM 756 CA LYS A 48 2.214 7.562 8.834 1.00 8.82 C ATOM 757 C LYS A 48 1.507 6.952 7.687 1.00 7.68 C ATOM 758 O LYS A 48 1.982 5.993 7.086 1.00 6.47 O ATOM 759 CB LYS A 48 3.573 8.114 8.360 1.00 9.74 C ATOM 760 CG LYS A 48 3.548 9.277 7.363 1.00 14.14 C ATOM 761 CD LYS A 48 4.928 9.621 6.768 1.00 16.32 C ATOM 762 CE LYS A 48 5.670 10.562 7.744 1.00 20.04 C ATOM 763 NZ LYS A 48 6.967 10.818 7.189 1.00 23.92 N ATOM 0 H LYS A 48 2.996 5.803 9.637 1.00 10.47 H new ATOM 0 HA LYS A 48 1.586 8.365 9.220 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.132 8.435 9.239 1.00 9.74 H new ATOM 0 HB3 LYS A 48 4.132 7.294 7.908 1.00 9.74 H new ATOM 0 HG2 LYS A 48 2.864 9.031 6.551 1.00 14.14 H new ATOM 0 HG3 LYS A 48 3.148 10.160 7.860 1.00 14.14 H new ATOM 0 HD2 LYS A 48 5.507 8.712 6.607 1.00 16.32 H new ATOM 0 HD3 LYS A 48 4.811 10.101 5.796 1.00 16.32 H new ATOM 0 HE2 LYS A 48 5.118 11.493 7.875 1.00 20.04 H new ATOM 0 HE3 LYS A 48 5.758 10.102 8.729 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 7.497 11.451 7.822 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 7.483 9.921 7.085 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 6.863 11.268 6.257 1.00 23.92 H new ATOM 777 N GLN A 49 0.377 7.531 7.259 1.00 8.89 N ATOM 778 CA GLN A 49 -0.219 7.340 5.965 1.00 7.18 C ATOM 779 C GLN A 49 0.658 7.908 4.917 1.00 8.23 C ATOM 780 O GLN A 49 1.176 9.000 4.899 1.00 9.70 O ATOM 781 CB GLN A 49 -1.646 7.973 5.918 1.00 11.67 C ATOM 782 CG GLN A 49 -2.631 7.593 4.866 1.00 15.82 C ATOM 783 CD GLN A 49 -4.061 8.095 5.028 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.802 7.582 5.856 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.475 9.095 4.242 1.00 20.67 N ATOM 0 H GLN A 49 -0.157 8.172 7.846 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.327 6.272 5.777 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -2.115 7.769 6.880 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.512 9.053 5.852 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.255 7.951 3.908 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.661 6.505 4.810 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.837 9.505 3.560 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -5.429 9.447 4.325 1.00 20.67 H new ATOM 794 N LEU A 50 0.857 7.072 3.833 1.00 6.51 N ATOM 795 CA LEU A 50 1.787 7.215 2.755 1.00 7.41 C ATOM 796 C LEU A 50 1.049 7.706 1.523 1.00 8.27 C ATOM 797 O LEU A 50 -0.105 7.370 1.268 1.00 8.34 O ATOM 798 CB LEU A 50 2.433 5.826 2.464 1.00 7.13 C ATOM 799 CG LEU A 50 3.060 5.124 3.670 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.534 3.742 3.296 1.00 8.14 C ATOM 801 CD2 LEU A 50 4.170 5.968 4.330 1.00 9.11 C ATOM 0 H LEU A 50 0.300 6.224 3.727 1.00 6.51 H new ATOM 0 HA LEU A 50 2.564 7.933 3.019 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.670 5.172 2.041 1.00 7.13 H new ATOM 0 HB3 LEU A 50 3.201 5.955 1.701 1.00 7.13 H new ATOM 0 HG LEU A 50 2.284 5.013 4.427 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.976 3.261 4.168 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.689 3.150 2.945 1.00 8.14 H new ATOM 0 HD13 LEU A 50 4.280 3.815 2.504 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.583 5.425 5.181 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.960 6.161 3.605 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.752 6.915 4.672 1.00 9.11 H new ATOM 813 N GLU A 51 1.727 8.537 0.671 1.00 9.43 N ATOM 814 CA GLU A 51 1.087 9.314 -0.434 1.00 11.90 C ATOM 815 C GLU A 51 1.356 8.712 -1.822 1.00 11.49 C ATOM 816 O GLU A 51 2.499 8.352 -2.206 1.00 9.88 O ATOM 817 CB GLU A 51 1.509 10.831 -0.560 1.00 16.56 C ATOM 818 CG GLU A 51 1.049 11.679 0.664 1.00 26.06 C ATOM 819 CD GLU A 51 1.314 13.079 0.358 1.00 29.86 C ATOM 820 OE1 GLU A 51 2.510 13.495 0.451 1.00 33.44 O ATOM 821 OE2 GLU A 51 0.442 13.860 0.066 1.00 32.13 O ATOM 0 H GLU A 51 2.734 8.685 0.734 1.00 9.43 H new ATOM 0 HA GLU A 51 0.039 9.255 -0.140 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.593 10.897 -0.658 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.081 11.250 -1.471 1.00 16.56 H new ATOM 0 HG2 GLU A 51 -0.012 11.524 0.859 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.586 11.376 1.563 1.00 26.06 H new ATOM 828 N ASP A 52 0.217 8.657 -2.556 1.00 12.71 N ATOM 829 CA ASP A 52 0.029 8.109 -3.862 1.00 16.56 C ATOM 830 C ASP A 52 1.190 8.324 -4.834 1.00 15.83 C ATOM 831 O ASP A 52 1.694 7.364 -5.416 1.00 17.21 O ATOM 832 CB ASP A 52 -1.208 8.678 -4.526 1.00 21.05 C ATOM 833 CG ASP A 52 -2.448 8.376 -3.664 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.920 7.227 -3.618 1.00 28.37 O ATOM 835 OD2 ASP A 52 -3.032 9.354 -3.037 1.00 25.82 O ATOM 0 H ASP A 52 -0.654 9.038 -2.187 1.00 12.71 H new ATOM 0 HA ASP A 52 -0.059 7.039 -3.672 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -1.099 9.754 -4.658 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.330 8.246 -5.519 1.00 21.05 H new ATOM 840 N GLY A 53 1.719 9.545 -5.058 1.00 15.00 N ATOM 841 CA GLY A 53 2.777 9.826 -6.019 1.00 11.77 C ATOM 842 C GLY A 53 4.188 9.490 -5.604 1.00 11.10 C ATOM 843 O GLY A 53 5.088 9.422 -6.409 1.00 11.25 O ATOM 0 H GLY A 53 1.406 10.376 -4.557 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.555 9.280 -6.936 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.740 10.888 -6.263 1.00 11.77 H new ATOM 847 N ARG A 54 4.371 9.186 -4.314 1.00 8.53 N ATOM 848 CA ARG A 54 5.755 8.992 -3.780 1.00 9.05 C ATOM 849 C ARG A 54 6.180 7.577 -4.109 1.00 8.96 C ATOM 850 O ARG A 54 5.350 6.701 -4.293 1.00 11.60 O ATOM 851 CB ARG A 54 5.726 9.421 -2.318 1.00 7.97 C ATOM 852 CG ARG A 54 5.199 10.825 -2.140 1.00 9.62 C ATOM 853 CD ARG A 54 5.514 11.517 -0.797 1.00 12.20 C ATOM 854 NE ARG A 54 4.827 12.858 -0.703 1.00 18.23 N ATOM 855 CZ ARG A 54 5.312 14.023 -1.186 1.00 22.08 C ATOM 856 NH1 ARG A 54 6.450 14.116 -1.871 1.00 25.50 N ATOM 857 NH2 ARG A 54 4.607 15.153 -1.034 1.00 23.38 N ATOM 0 H ARG A 54 3.622 9.069 -3.632 1.00 8.53 H new ATOM 0 HA ARG A 54 6.534 9.607 -4.232 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.104 8.728 -1.751 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.732 9.358 -1.904 1.00 7.97 H new ATOM 0 HG2 ARG A 54 5.599 11.443 -2.944 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.116 10.801 -2.265 1.00 9.62 H new ATOM 0 HD2 ARG A 54 5.192 10.881 0.028 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.591 11.649 -0.696 1.00 12.20 H new ATOM 0 HE ARG A 54 3.921 12.887 -0.236 1.00 18.23 H new ATOM 0 HH11 ARG A 54 7.004 13.280 -2.055 1.00 25.50 H new ATOM 0 HH12 ARG A 54 6.767 15.023 -2.212 1.00 25.50 H new ATOM 0 HH21 ARG A 54 3.707 15.132 -0.555 1.00 23.38 H new ATOM 0 HH22 ARG A 54 4.971 16.034 -1.398 1.00 23.38 H new ATOM 871 N THR A 55 7.494 7.362 -4.359 1.00 9.05 N ATOM 872 CA THR A 55 8.015 6.090 -4.603 1.00 9.03 C ATOM 873 C THR A 55 8.481 5.359 -3.389 1.00 8.15 C ATOM 874 O THR A 55 8.910 5.959 -2.409 1.00 5.91 O ATOM 875 CB THR A 55 9.222 5.978 -5.470 1.00 11.15 C ATOM 876 OG1 THR A 55 10.293 6.827 -5.077 1.00 11.95 O ATOM 877 CG2 THR A 55 8.690 6.296 -6.835 1.00 11.71 C ATOM 0 H THR A 55 8.190 8.107 -4.387 1.00 9.05 H new ATOM 0 HA THR A 55 7.127 5.680 -5.085 1.00 9.03 H new ATOM 0 HB THR A 55 9.681 4.991 -5.412 1.00 11.15 H new ATOM 0 HG1 THR A 55 11.142 6.346 -5.169 1.00 11.95 H new ATOM 0 HG21 THR A 55 9.500 6.243 -7.563 1.00 11.71 H new ATOM 0 HG22 THR A 55 7.916 5.576 -7.101 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.267 7.300 -6.836 1.00 11.71 H new ATOM 885 N LEU A 56 8.437 4.017 -3.376 1.00 6.91 N ATOM 886 CA LEU A 56 9.033 3.238 -2.301 1.00 8.29 C ATOM 887 C LEU A 56 10.519 3.445 -2.051 1.00 8.05 C ATOM 888 O LEU A 56 11.042 3.410 -0.930 1.00 10.17 O ATOM 889 CB LEU A 56 8.748 1.692 -2.535 1.00 6.60 C ATOM 890 CG LEU A 56 7.292 1.339 -2.494 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.173 -0.150 -2.830 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.710 1.578 -1.118 1.00 8.64 C ATOM 0 H LEU A 56 7.992 3.457 -4.103 1.00 6.91 H new ATOM 0 HA LEU A 56 8.548 3.614 -1.400 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.158 1.397 -3.501 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.275 1.115 -1.776 1.00 6.60 H new ATOM 0 HG LEU A 56 6.746 1.960 -3.204 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.124 -0.445 -2.810 1.00 9.85 H new ATOM 0 HD12 LEU A 56 7.582 -0.333 -3.824 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.728 -0.734 -2.096 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.653 1.313 -1.119 1.00 8.64 H new ATOM 0 HD22 LEU A 56 7.237 0.964 -0.388 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.820 2.630 -0.854 1.00 8.64 H new ATOM 904 N SER A 57 11.280 3.702 -3.114 1.00 8.92 N ATOM 905 CA SER A 57 12.660 4.153 -3.123 1.00 9.00 C ATOM 906 C SER A 57 12.915 5.498 -2.392 1.00 9.44 C ATOM 907 O SER A 57 14.067 5.672 -1.915 1.00 10.91 O ATOM 908 CB SER A 57 13.297 4.337 -4.555 1.00 10.32 C ATOM 909 OG SER A 57 12.795 5.369 -5.368 1.00 13.59 O ATOM 0 H SER A 57 10.915 3.590 -4.060 1.00 8.92 H new ATOM 0 HA SER A 57 13.131 3.325 -2.593 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.367 4.502 -4.427 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.182 3.398 -5.096 1.00 10.32 H new ATOM 0 HG SER A 57 13.274 5.375 -6.223 1.00 13.59 H new ATOM 915 N ASP A 58 11.923 6.430 -2.258 1.00 9.11 N ATOM 916 CA ASP A 58 11.987 7.658 -1.508 1.00 7.91 C ATOM 917 C ASP A 58 11.719 7.404 0.021 1.00 9.12 C ATOM 918 O ASP A 58 12.299 8.053 0.864 1.00 8.61 O ATOM 919 CB ASP A 58 10.948 8.703 -2.104 1.00 8.41 C ATOM 920 CG ASP A 58 11.387 10.100 -1.764 1.00 11.50 C ATOM 921 OD1 ASP A 58 12.505 10.448 -2.195 1.00 11.70 O ATOM 922 OD2 ASP A 58 10.601 10.845 -1.165 1.00 10.05 O ATOM 0 H ASP A 58 11.017 6.307 -2.710 1.00 9.11 H new ATOM 0 HA ASP A 58 12.992 8.071 -1.596 1.00 7.91 H new ATOM 0 HB2 ASP A 58 10.879 8.586 -3.185 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.954 8.514 -1.699 1.00 8.41 H new ATOM 927 N TYR A 59 10.785 6.450 0.359 1.00 7.97 N ATOM 928 CA TYR A 59 10.510 6.061 1.698 1.00 8.45 C ATOM 929 C TYR A 59 11.655 5.186 2.264 1.00 10.98 C ATOM 930 O TYR A 59 11.685 5.016 3.480 1.00 12.95 O ATOM 931 CB TYR A 59 9.144 5.377 1.800 1.00 7.94 C ATOM 932 CG TYR A 59 8.006 6.330 1.671 1.00 6.91 C ATOM 933 CD1 TYR A 59 7.756 7.355 2.608 1.00 4.59 C ATOM 934 CD2 TYR A 59 7.110 6.186 0.581 1.00 6.98 C ATOM 935 CE1 TYR A 59 6.645 8.132 2.555 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.999 6.993 0.550 1.00 6.52 C ATOM 937 CZ TYR A 59 5.703 7.941 1.524 1.00 6.76 C ATOM 938 OH TYR A 59 4.584 8.710 1.545 1.00 7.63 O ATOM 0 H TYR A 59 10.223 5.954 -0.333 1.00 7.97 H new ATOM 0 HA TYR A 59 10.460 6.957 2.317 1.00 8.45 H new ATOM 0 HB2 TYR A 59 9.065 4.617 1.022 1.00 7.94 H new ATOM 0 HB3 TYR A 59 9.072 4.861 2.758 1.00 7.94 H new ATOM 0 HD1 TYR A 59 8.475 7.527 3.396 1.00 4.59 H new ATOM 0 HD2 TYR A 59 7.296 5.464 -0.201 1.00 6.98 H new ATOM 0 HE1 TYR A 59 6.483 8.895 3.301 1.00 5.39 H new ATOM 0 HE2 TYR A 59 5.315 6.885 -0.279 1.00 6.52 H new ATOM 0 HH TYR A 59 4.788 9.573 1.962 1.00 7.63 H new ATOM 948 N ASN A 60 12.430 4.495 1.396 1.00 12.38 N ATOM 949 CA ASN A 60 13.540 3.595 1.722 1.00 13.94 C ATOM 950 C ASN A 60 13.106 2.202 2.137 1.00 14.16 C ATOM 951 O ASN A 60 13.828 1.435 2.853 1.00 14.26 O ATOM 952 CB ASN A 60 14.618 4.209 2.648 1.00 19.23 C ATOM 953 CG ASN A 60 14.963 5.641 2.420 1.00 22.65 C ATOM 954 OD1 ASN A 60 14.801 6.501 3.309 1.00 25.45 O ATOM 955 ND2 ASN A 60 15.458 5.973 1.234 1.00 24.09 N ATOM 0 H ASN A 60 12.280 4.561 0.389 1.00 12.38 H new ATOM 0 HA ASN A 60 14.050 3.459 0.768 1.00 13.94 H new ATOM 0 HB2 ASN A 60 14.282 4.101 3.679 1.00 19.23 H new ATOM 0 HB3 ASN A 60 15.529 3.620 2.546 1.00 19.23 H new ATOM 0 HD21 ASN A 60 15.711 6.942 1.040 1.00 24.09 H new ATOM 0 HD22 ASN A 60 15.585 5.259 0.516 1.00 24.09 H new ATOM 962 N ILE A 61 11.916 1.726 1.676 1.00 11.08 N ATOM 963 CA ILE A 61 11.387 0.408 2.154 1.00 11.78 C ATOM 964 C ILE A 61 12.164 -0.697 1.379 1.00 13.74 C ATOM 965 O ILE A 61 12.151 -0.809 0.147 1.00 14.60 O ATOM 966 CB ILE A 61 9.870 0.228 1.779 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.954 1.301 2.427 1.00 11.56 C ATOM 968 CG2 ILE A 61 9.486 -1.193 2.186 1.00 13.29 C ATOM 969 CD1 ILE A 61 8.853 1.150 3.890 1.00 11.42 C ATOM 0 H ILE A 61 11.322 2.209 1.001 1.00 11.08 H new ATOM 0 HA ILE A 61 11.502 0.351 3.236 1.00 11.78 H new ATOM 0 HB ILE A 61 9.727 0.373 0.708 1.00 11.80 H new ATOM 0 HG12 ILE A 61 9.341 2.293 2.193 1.00 11.56 H new ATOM 0 HG13 ILE A 61 7.958 1.236 1.989 1.00 11.56 H new ATOM 0 HG21 ILE A 61 8.438 -1.369 1.946 1.00 13.29 H new ATOM 0 HG22 ILE A 61 10.107 -1.907 1.645 1.00 13.29 H new ATOM 0 HG23 ILE A 61 9.639 -1.318 3.258 1.00 13.29 H new ATOM 0 HD11 ILE A 61 8.201 1.926 4.292 1.00 11.42 H new ATOM 0 HD12 ILE A 61 8.440 0.170 4.127 1.00 11.42 H new ATOM 0 HD13 ILE A 61 9.844 1.243 4.335 1.00 11.42 H new ATOM 981 N GLN A 62 12.857 -1.553 2.127 1.00 13.97 N ATOM 982 CA GLN A 62 13.418 -2.806 1.618 1.00 15.52 C ATOM 983 C GLN A 62 12.369 -3.922 1.903 1.00 13.94 C ATOM 984 O GLN A 62 11.477 -3.765 2.768 1.00 12.15 O ATOM 985 CB GLN A 62 14.674 -3.182 2.489 1.00 19.53 C ATOM 986 CG GLN A 62 15.788 -2.081 2.736 1.00 26.38 C ATOM 987 CD GLN A 62 16.666 -1.954 1.518 1.00 30.61 C ATOM 988 OE1 GLN A 62 16.371 -1.220 0.533 1.00 33.23 O ATOM 989 NE2 GLN A 62 17.841 -2.626 1.559 1.00 32.71 N ATOM 0 H GLN A 62 13.048 -1.395 3.116 1.00 13.97 H new ATOM 0 HA GLN A 62 13.670 -2.709 0.562 1.00 15.52 H new ATOM 0 HB2 GLN A 62 14.313 -3.511 3.463 1.00 19.53 H new ATOM 0 HB3 GLN A 62 15.156 -4.040 2.021 1.00 19.53 H new ATOM 0 HG2 GLN A 62 15.320 -1.122 2.959 1.00 26.38 H new ATOM 0 HG3 GLN A 62 16.391 -2.350 3.603 1.00 26.38 H new ATOM 0 HE21 GLN A 62 18.064 -3.215 2.362 1.00 32.71 H new ATOM 0 HE22 GLN A 62 18.503 -2.544 0.787 1.00 32.71 H new ATOM 998 N LYS A 63 12.535 -5.055 1.160 1.00 11.73 N ATOM 999 CA LYS A 63 11.890 -6.349 1.233 1.00 11.97 C ATOM 1000 C LYS A 63 11.484 -6.743 2.616 1.00 10.41 C ATOM 1001 O LYS A 63 12.178 -6.480 3.605 1.00 9.59 O ATOM 1002 CB LYS A 63 12.705 -7.459 0.598 1.00 13.73 C ATOM 1003 CG LYS A 63 14.077 -7.604 1.306 1.00 16.98 C ATOM 1004 CD LYS A 63 15.099 -8.417 0.467 1.00 20.19 C ATOM 1005 CE LYS A 63 16.587 -8.096 0.695 1.00 23.42 C ATOM 1006 NZ LYS A 63 16.916 -8.343 2.134 1.00 25.97 N ATOM 0 H LYS A 63 13.220 -5.053 0.404 1.00 11.73 H new ATOM 0 HA LYS A 63 10.979 -6.219 0.649 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.157 -8.400 0.659 1.00 13.73 H new ATOM 0 HB3 LYS A 63 12.857 -7.246 -0.460 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.484 -6.613 1.507 1.00 16.98 H new ATOM 0 HG3 LYS A 63 13.934 -8.092 2.270 1.00 16.98 H new ATOM 0 HD2 LYS A 63 14.943 -9.476 0.673 1.00 20.19 H new ATOM 0 HD3 LYS A 63 14.874 -8.261 -0.588 1.00 20.19 H new ATOM 0 HE2 LYS A 63 17.210 -8.718 0.053 1.00 23.42 H new ATOM 0 HE3 LYS A 63 16.794 -7.059 0.433 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 17.931 -8.179 2.291 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 16.364 -7.696 2.732 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 16.682 -9.326 2.380 1.00 25.97 H new ATOM 1020 N GLU A 64 10.384 -7.540 2.674 1.00 10.04 N ATOM 1021 CA GLU A 64 9.930 -8.124 3.918 1.00 10.94 C ATOM 1022 C GLU A 64 9.576 -7.191 5.055 1.00 9.74 C ATOM 1023 O GLU A 64 10.024 -7.312 6.216 1.00 9.42 O ATOM 1024 CB GLU A 64 10.922 -9.277 4.270 1.00 18.31 C ATOM 1025 CG GLU A 64 11.104 -10.209 2.994 1.00 24.16 C ATOM 1026 CD GLU A 64 11.927 -11.378 3.446 1.00 29.00 C ATOM 1027 OE1 GLU A 64 11.496 -12.106 4.354 1.00 32.61 O ATOM 1028 OE2 GLU A 64 13.071 -11.589 2.967 1.00 31.72 O ATOM 0 H GLU A 64 9.812 -7.779 1.864 1.00 10.04 H new ATOM 0 HA GLU A 64 8.928 -8.519 3.753 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.884 -8.866 4.577 1.00 18.31 H new ATOM 0 HB3 GLU A 64 10.541 -9.858 5.110 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.138 -10.538 2.611 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.601 -9.671 2.187 1.00 24.16 H new ATOM 1035 N SER A 65 8.720 -6.212 4.706 1.00 6.85 N ATOM 1036 CA SER A 65 8.213 -5.183 5.578 1.00 6.90 C ATOM 1037 C SER A 65 6.738 -5.013 5.336 1.00 4.72 C ATOM 1038 O SER A 65 6.182 -5.354 4.320 1.00 3.91 O ATOM 1039 CB SER A 65 8.902 -3.827 5.354 1.00 7.28 C ATOM 1040 OG SER A 65 8.383 -2.734 6.131 1.00 10.56 O ATOM 0 H SER A 65 8.357 -6.130 3.756 1.00 6.85 H new ATOM 0 HA SER A 65 8.416 -5.498 6.602 1.00 6.90 H new ATOM 0 HB2 SER A 65 9.963 -3.937 5.577 1.00 7.28 H new ATOM 0 HB3 SER A 65 8.823 -3.569 4.298 1.00 7.28 H new ATOM 0 HG SER A 65 8.883 -1.918 5.922 1.00 10.56 H new ATOM 1046 N THR A 66 6.040 -4.527 6.349 1.00 4.48 N ATOM 1047 CA THR A 66 4.608 -4.745 6.534 1.00 3.80 C ATOM 1048 C THR A 66 3.906 -3.446 6.407 1.00 4.60 C ATOM 1049 O THR A 66 4.174 -2.480 7.166 1.00 5.33 O ATOM 1050 CB THR A 66 4.105 -5.510 7.723 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.833 -6.723 7.663 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.600 -5.787 7.551 1.00 3.40 C ATOM 0 H THR A 66 6.459 -3.957 7.084 1.00 4.48 H new ATOM 0 HA THR A 66 4.373 -5.452 5.739 1.00 3.80 H new ATOM 0 HB THR A 66 4.233 -4.984 8.669 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.571 -7.299 8.412 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.231 -6.343 8.413 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.063 -4.842 7.472 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.439 -6.373 6.646 1.00 3.40 H new ATOM 1060 N LEU A 67 2.965 -3.231 5.487 1.00 4.17 N ATOM 1061 CA LEU A 67 2.162 -2.039 5.343 1.00 3.85 C ATOM 1062 C LEU A 67 0.712 -2.404 5.824 1.00 3.80 C ATOM 1063 O LEU A 67 0.283 -3.578 5.851 1.00 5.54 O ATOM 1064 CB LEU A 67 2.039 -1.659 3.782 1.00 7.18 C ATOM 1065 CG LEU A 67 3.339 -1.369 3.034 1.00 9.67 C ATOM 1066 CD1 LEU A 67 3.010 -1.122 1.558 1.00 8.12 C ATOM 1067 CD2 LEU A 67 4.172 -0.181 3.585 1.00 11.66 C ATOM 0 H LEU A 67 2.737 -3.934 4.784 1.00 4.17 H new ATOM 0 HA LEU A 67 2.605 -1.217 5.906 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.531 -2.478 3.273 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.396 -0.783 3.696 1.00 7.18 H new ATOM 0 HG LEU A 67 3.969 -2.247 3.175 1.00 9.67 H new ATOM 0 HD11 LEU A 67 3.929 -0.913 1.010 1.00 8.12 H new ATOM 0 HD12 LEU A 67 2.531 -2.007 1.139 1.00 8.12 H new ATOM 0 HD13 LEU A 67 2.336 -0.270 1.473 1.00 8.12 H new ATOM 0 HD21 LEU A 67 5.074 -0.059 2.985 1.00 11.66 H new ATOM 0 HD22 LEU A 67 3.579 0.732 3.538 1.00 11.66 H new ATOM 0 HD23 LEU A 67 4.450 -0.380 4.620 1.00 11.66 H new ATOM 1079 N HIS A 68 -0.005 -1.352 6.263 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.370 -1.577 6.731 1.00 4.17 C ATOM 1081 C HIS A 68 -2.354 -0.934 5.769 1.00 5.32 C ATOM 1082 O HIS A 68 -2.160 0.157 5.302 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.647 -1.005 8.113 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.443 -1.365 9.039 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.536 -0.479 9.419 1.00 13.74 N ATOM 1086 CD2 HIS A 68 0.103 -2.573 9.487 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.527 -1.077 10.004 1.00 14.75 C ATOM 1088 NE2 HIS A 68 1.330 -2.396 10.077 1.00 16.30 N ATOM 0 H HIS A 68 0.323 -0.387 6.301 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.489 -2.659 6.782 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.775 0.076 8.058 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.573 -1.416 8.516 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -0.383 -3.531 9.381 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.402 -0.572 10.385 1.00 14.75 H new ATOM 0 HE2 HIS A 68 1.946 -3.104 10.477 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.429 -1.698 5.422 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.338 -1.254 4.376 1.00 3.97 C ATOM 1098 C LEU A 69 -5.715 -0.925 5.053 1.00 5.07 C ATOM 1099 O LEU A 69 -6.340 -1.788 5.674 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.576 -2.278 3.218 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.733 -2.097 2.192 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.441 -0.868 1.337 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.866 -3.339 1.292 1.00 9.96 C ATOM 0 H LEU A 69 -3.666 -2.594 5.848 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.871 -0.390 3.904 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.650 -2.328 2.645 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.716 -3.254 3.683 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.672 -1.967 2.730 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.244 -0.729 0.613 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.373 0.012 1.976 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.497 -1.008 0.810 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.681 -3.189 0.583 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.935 -3.495 0.747 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.077 -4.214 1.908 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.193 0.324 4.831 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.433 0.934 5.282 1.00 6.26 C ATOM 1117 C VAL A 70 -8.236 1.288 4.071 1.00 9.22 C ATOM 1118 O VAL A 70 -7.700 1.778 3.123 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.187 2.133 6.184 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -8.550 2.853 6.407 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.547 1.687 7.523 1.00 8.54 C ATOM 0 H VAL A 70 -5.651 0.983 4.272 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.991 0.227 5.897 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.485 2.824 5.718 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -8.403 3.719 7.052 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -8.950 3.179 5.447 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -9.252 2.165 6.878 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.379 2.559 8.154 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -7.216 0.994 8.033 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -5.595 1.194 7.325 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.568 1.064 4.072 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.442 1.380 2.890 1.00 16.06 C ATOM 1133 C LEU A 71 -11.480 2.421 3.209 1.00 18.09 C ATOM 1134 O LEU A 71 -12.152 2.463 4.251 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.102 0.113 2.433 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.083 -0.948 2.060 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -10.810 -2.289 1.688 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -9.078 -0.528 1.002 1.00 19.57 C ATOM 0 H LEU A 71 -10.072 0.669 4.866 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.816 1.794 2.099 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.749 -0.266 3.224 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.739 0.324 1.574 1.00 17.10 H new ATOM 0 HG LEU A 71 -9.472 -1.105 2.949 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -10.069 -3.043 1.422 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -11.391 -2.637 2.542 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -11.475 -2.120 0.841 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -8.393 -1.352 0.803 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -9.604 -0.264 0.085 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.514 0.335 1.358 1.00 19.57 H new ATOM 1150 N ARG A 72 -11.549 3.417 2.366 1.00 21.47 N ATOM 1151 CA ARG A 72 -12.576 4.458 2.328 1.00 25.83 C ATOM 1152 C ARG A 72 -14.016 3.927 2.000 1.00 27.74 C ATOM 1153 O ARG A 72 -14.202 2.994 1.219 1.00 30.65 O ATOM 1154 CB ARG A 72 -12.325 5.549 1.276 1.00 28.49 C ATOM 1155 CG ARG A 72 -13.076 6.824 1.624 1.00 31.79 C ATOM 1156 CD ARG A 72 -12.643 7.960 0.623 1.00 34.05 C ATOM 1157 NE ARG A 72 -13.311 9.167 1.125 1.00 35.08 N ATOM 1158 CZ ARG A 72 -13.304 10.237 0.366 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -12.628 10.357 -0.778 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -13.977 11.331 0.800 1.00 35.02 N ATOM 0 H ARG A 72 -10.850 3.543 1.634 1.00 21.47 H new ATOM 0 HA ARG A 72 -12.515 4.855 3.341 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -11.257 5.758 1.211 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -12.640 5.193 0.295 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -14.151 6.657 1.562 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -12.858 7.122 2.650 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -11.560 8.083 0.607 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -12.953 7.730 -0.396 1.00 34.05 H new ATOM 0 HE ARG A 72 -13.767 9.174 2.037 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -12.063 9.580 -1.121 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -12.676 11.226 -1.310 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -14.469 11.306 1.693 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -13.991 12.179 0.233 1.00 35.02 H new ATOM 1174 N LEU A 73 -15.080 4.520 2.586 1.00 28.93 N ATOM 1175 CA LEU A 73 -16.463 4.450 2.062 1.00 30.76 C ATOM 1176 C LEU A 73 -16.710 5.137 0.702 1.00 32.18 C ATOM 1177 O LEU A 73 -16.650 6.355 0.615 1.00 32.31 O ATOM 1178 CB LEU A 73 -17.508 5.011 3.055 1.00 30.53 C ATOM 1179 CG LEU A 73 -19.005 4.930 2.624 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -19.415 3.508 2.341 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -19.939 5.523 3.732 1.00 29.11 C ATOM 0 H LEU A 73 -15.002 5.066 3.444 1.00 28.93 H new ATOM 0 HA LEU A 73 -16.587 3.377 1.918 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -17.398 4.479 4.000 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -17.266 6.056 3.247 1.00 30.53 H new ATOM 0 HG LEU A 73 -19.109 5.518 1.712 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -20.463 3.484 2.043 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -18.800 3.105 1.536 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -19.279 2.905 3.239 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -20.977 5.455 3.407 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -19.810 4.960 4.656 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -19.681 6.568 3.905 1.00 29.11 H new ATOM 1193 N ARG A 74 -17.065 4.436 -0.362 1.00 33.82 N ATOM 1194 CA ARG A 74 -17.296 5.067 -1.709 1.00 35.33 C ATOM 1195 C ARG A 74 -18.487 6.027 -1.839 1.00 36.22 C ATOM 1196 O ARG A 74 -18.461 6.847 -2.718 1.00 36.70 O ATOM 1197 CB ARG A 74 -17.474 3.864 -2.619 1.00 36.91 C ATOM 1198 CG ARG A 74 -17.320 4.061 -4.152 1.00 38.62 C ATOM 1199 CD ARG A 74 -17.479 2.737 -4.853 1.00 39.75 C ATOM 1200 NE ARG A 74 -17.143 3.102 -6.223 1.00 41.13 N ATOM 1201 CZ ARG A 74 -16.654 2.195 -7.084 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -16.665 0.890 -6.748 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -16.102 2.562 -8.220 1.00 41.93 N ATOM 0 H ARG A 74 -17.207 3.426 -0.348 1.00 33.82 H new ATOM 0 HA ARG A 74 -16.462 5.728 -1.947 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -16.755 3.106 -2.309 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -18.468 3.455 -2.436 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -18.067 4.767 -4.514 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -16.342 4.487 -4.377 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -16.809 1.976 -4.453 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -18.493 2.345 -4.768 1.00 39.75 H new ATOM 0 HE ARG A 74 -17.282 4.064 -6.534 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -17.043 0.599 -5.846 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -16.296 0.194 -7.395 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -16.039 3.551 -8.460 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -15.736 1.857 -8.860 1.00 41.93 H new ATOM 1217 N GLY A 75 -19.482 5.913 -0.952 1.00 36.31 N ATOM 1218 CA GLY A 75 -20.722 6.686 -0.954 1.00 36.07 C ATOM 1219 C GLY A 75 -20.710 7.958 -0.112 1.00 36.16 C ATOM 1220 O GLY A 75 -21.483 8.877 -0.307 1.00 36.26 O ATOM 0 H GLY A 75 -19.439 5.248 -0.180 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -20.959 6.956 -1.983 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -21.529 6.045 -0.599 1.00 36.07 H new ATOM 1224 N GLY A 76 -19.687 8.052 0.790 1.00 36.05 N ATOM 1225 CA GLY A 76 -19.743 9.080 1.839 1.00 36.19 C ATOM 1226 C GLY A 76 -18.320 9.386 2.177 1.00 36.20 C ATOM 1227 O GLY A 76 -17.616 9.978 1.325 1.00 0.00 O ATOM 1228 OXT GLY A 76 -17.887 9.005 3.305 1.00 0.00 O ATOM 0 H GLY A 76 -18.860 7.455 0.804 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -20.263 9.971 1.487 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -20.285 8.719 2.713 1.00 36.19 H new TER 1232 GLY A 76