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 128:sc= 0.882 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 0.77 USER MOD Set 2.1: A 25 ASN : amide:sc= 1.09 K(o=2.3,f=-6.9!) USER MOD Set 2.2: A 29 LYS NZ :NH3+ 178:sc= 1.2 (180deg=-0.0321) USER MOD Set 3.1: A 7 THR OG1 : rot 133:sc= 1.39 USER MOD Set 3.2: A 9 THR OG1 : rot 180:sc= 1.09 USER MOD Set 4.1: A 6 LYS NZ :NH3+ -118:sc= -0.0543 (180deg=-0.382) USER MOD Set 4.2: A 12 THR OG1 : rot 180:sc= 0.0973 USER MOD Single : A 1 MET CE :methyl -160:sc= -0.286 (180deg=-1.13) USER MOD Single : A 1 MET N :NH3+ 150:sc= 1.28 (180deg=0.871) USER MOD Single : A 2 GLN : amide:sc= 0.0769 K(o=0.077,f=-1.2) USER MOD Single : A 11 LYS NZ :NH3+ -155:sc= 1.08 (180deg=-0.187!) USER MOD Single : A 14 THR OG1 : rot -81:sc= 0.248 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot -170:sc=-2.18e-05 USER MOD Single : A 27 LYS NZ :NH3+ 173:sc= 1.29 (180deg=1.01) USER MOD Single : A 31 GLN : amide:sc= -0.657 K(o=-0.66,f=-1.2) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0.497 K(o=0.5,f=-1.2) USER MOD Single : A 41 GLN : amide:sc= -0.136 K(o=-0.14,f=-1.8) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.606 K(o=-0.61,f=-1.8) USER MOD Single : A 59 TYR OH : rot 30:sc= 0.593 USER MOD Single : A 60 ASN : amide:sc= -0.0587 X(o=-0.059,f=0) USER MOD Single : A 62 GLN : amide:sc= -0.101 K(o=-0.1,f=-1.1) USER MOD Single : A 63 LYS NZ :NH3+ 141:sc= 0.531 (180deg=0.0391) USER MOD Single : A 65 SER OG : rot 73:sc= 1.25 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=-0.003) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 13.001 -4.911 -3.717 1.00 0.78 N ATOM 2 CA MET A 1 12.640 -5.577 -2.447 1.00 0.70 C ATOM 3 C MET A 1 11.181 -5.835 -2.282 1.00 0.62 C ATOM 4 O MET A 1 10.383 -5.374 -3.098 1.00 0.68 O ATOM 5 CB MET A 1 13.237 -4.768 -1.282 1.00 0.75 C ATOM 6 CG MET A 1 12.682 -3.359 -1.064 1.00 0.79 C ATOM 7 SD MET A 1 10.910 -3.209 -0.685 1.00 1.10 S ATOM 8 CE MET A 1 11.111 -1.687 0.283 1.00 0.84 C ATOM 0 H1 MET A 1 13.851 -4.329 -3.574 1.00 0.78 H new ATOM 0 H2 MET A 1 13.192 -5.630 -4.444 1.00 0.78 H new ATOM 0 H3 MET A 1 12.214 -4.305 -4.027 1.00 0.78 H new ATOM 0 HA MET A 1 13.072 -6.578 -2.458 1.00 0.70 H new ATOM 0 HB2 MET A 1 13.091 -5.337 -0.364 1.00 0.75 H new ATOM 0 HB3 MET A 1 14.313 -4.689 -1.440 1.00 0.75 H new ATOM 0 HG2 MET A 1 13.241 -2.899 -0.249 1.00 0.79 H new ATOM 0 HG3 MET A 1 12.886 -2.774 -1.961 1.00 0.79 H new ATOM 0 HE1 MET A 1 10.246 -1.552 0.933 1.00 0.84 H new ATOM 0 HE2 MET A 1 12.013 -1.758 0.890 1.00 0.84 H new ATOM 0 HE3 MET A 1 11.194 -0.835 -0.392 1.00 0.84 H new ATOM 20 N GLN A 2 10.789 -6.683 -1.315 1.00 0.59 N ATOM 21 CA GLN A 2 9.429 -7.079 -1.119 1.00 0.56 C ATOM 22 C GLN A 2 8.697 -6.320 -0.066 1.00 0.50 C ATOM 23 O GLN A 2 9.228 -5.940 0.976 1.00 0.60 O ATOM 24 CB GLN A 2 9.256 -8.604 -1.024 1.00 0.71 C ATOM 25 CG GLN A 2 9.778 -9.293 0.238 1.00 1.15 C ATOM 26 CD GLN A 2 11.266 -9.580 0.099 1.00 1.30 C ATOM 27 OE1 GLN A 2 12.081 -8.786 0.566 1.00 1.87 O ATOM 28 NE2 GLN A 2 11.613 -10.768 -0.466 1.00 1.72 N ATOM 0 H GLN A 2 11.437 -7.106 -0.650 1.00 0.59 H new ATOM 0 HA GLN A 2 8.924 -6.780 -2.037 1.00 0.56 H new ATOM 0 HB2 GLN A 2 8.193 -8.829 -1.116 1.00 0.71 H new ATOM 0 HB3 GLN A 2 9.753 -9.054 -1.884 1.00 0.71 H new ATOM 0 HG2 GLN A 2 9.601 -8.659 1.107 1.00 1.15 H new ATOM 0 HG3 GLN A 2 9.234 -10.223 0.406 1.00 1.15 H new ATOM 0 HE21 GLN A 2 10.892 -11.386 -0.837 1.00 1.72 H new ATOM 0 HE22 GLN A 2 12.595 -11.040 -0.519 1.00 1.72 H new ATOM 37 N ILE A 3 7.477 -5.839 -0.362 1.00 0.44 N ATOM 38 CA ILE A 3 6.583 -5.234 0.576 1.00 0.42 C ATOM 39 C ILE A 3 5.386 -6.099 0.775 1.00 0.40 C ATOM 40 O ILE A 3 4.929 -6.720 -0.183 1.00 0.50 O ATOM 41 CB ILE A 3 6.128 -3.823 0.351 1.00 0.48 C ATOM 42 CG1 ILE A 3 5.611 -3.401 -1.036 1.00 0.55 C ATOM 43 CG2 ILE A 3 7.342 -2.978 0.768 1.00 0.61 C ATOM 44 CD1 ILE A 3 4.843 -2.082 -1.108 1.00 0.72 C ATOM 0 H ILE A 3 7.094 -5.874 -1.307 1.00 0.44 H new ATOM 0 HA ILE A 3 7.216 -5.152 1.460 1.00 0.42 H new ATOM 0 HB ILE A 3 5.215 -3.682 0.929 1.00 0.48 H new ATOM 0 HG12 ILE A 3 6.464 -3.336 -1.712 1.00 0.55 H new ATOM 0 HG13 ILE A 3 4.964 -4.193 -1.414 1.00 0.55 H new ATOM 0 HG21 ILE A 3 7.111 -1.921 0.640 1.00 0.61 H new ATOM 0 HG22 ILE A 3 7.579 -3.174 1.814 1.00 0.61 H new ATOM 0 HG23 ILE A 3 8.198 -3.240 0.146 1.00 0.61 H new ATOM 0 HD11 ILE A 3 4.533 -1.897 -2.136 1.00 0.72 H new ATOM 0 HD12 ILE A 3 3.962 -2.138 -0.468 1.00 0.72 H new ATOM 0 HD13 ILE A 3 5.485 -1.268 -0.771 1.00 0.72 H new ATOM 56 N PHE A 4 4.805 -6.166 1.986 1.00 0.37 N ATOM 57 CA PHE A 4 3.736 -7.054 2.321 1.00 0.38 C ATOM 58 C PHE A 4 2.558 -6.155 2.482 1.00 0.39 C ATOM 59 O PHE A 4 2.480 -5.310 3.373 1.00 0.60 O ATOM 60 CB PHE A 4 3.928 -7.896 3.594 1.00 0.45 C ATOM 61 CG PHE A 4 5.064 -8.860 3.573 1.00 0.51 C ATOM 62 CD1 PHE A 4 5.691 -9.327 2.442 1.00 1.16 C ATOM 63 CD2 PHE A 4 5.486 -9.268 4.817 1.00 1.30 C ATOM 64 CE1 PHE A 4 6.701 -10.253 2.553 1.00 1.23 C ATOM 65 CE2 PHE A 4 6.517 -10.170 4.934 1.00 1.40 C ATOM 66 CZ PHE A 4 7.085 -10.695 3.797 1.00 0.85 C ATOM 0 H PHE A 4 5.093 -5.575 2.766 1.00 0.37 H new ATOM 0 HA PHE A 4 3.644 -7.808 1.540 1.00 0.38 H new ATOM 0 HB2 PHE A 4 4.068 -7.219 4.436 1.00 0.45 H new ATOM 0 HB3 PHE A 4 3.009 -8.452 3.781 1.00 0.45 H new ATOM 0 HD1 PHE A 4 5.391 -8.967 1.469 1.00 1.16 H new ATOM 0 HD2 PHE A 4 5.007 -8.879 5.703 1.00 1.30 H new ATOM 0 HE1 PHE A 4 7.190 -10.631 1.668 1.00 1.23 H new ATOM 0 HE2 PHE A 4 6.877 -10.463 5.909 1.00 1.40 H new ATOM 0 HZ PHE A 4 7.840 -11.462 3.882 1.00 0.85 H new ATOM 76 N VAL A 5 1.586 -6.293 1.563 1.00 0.35 N ATOM 77 CA VAL A 5 0.363 -5.554 1.491 1.00 0.35 C ATOM 78 C VAL A 5 -0.648 -6.466 2.099 1.00 0.35 C ATOM 79 O VAL A 5 -1.106 -7.417 1.469 1.00 0.46 O ATOM 80 CB VAL A 5 -0.077 -5.228 0.094 1.00 0.44 C ATOM 81 CG1 VAL A 5 -1.337 -4.347 0.111 1.00 0.58 C ATOM 82 CG2 VAL A 5 0.975 -4.355 -0.612 1.00 0.56 C ATOM 0 H VAL A 5 1.663 -6.977 0.810 1.00 0.35 H new ATOM 0 HA VAL A 5 0.486 -4.593 1.990 1.00 0.35 H new ATOM 0 HB VAL A 5 -0.240 -6.183 -0.406 1.00 0.44 H new ATOM 0 HG11 VAL A 5 -1.638 -4.123 -0.912 1.00 0.58 H new ATOM 0 HG12 VAL A 5 -2.144 -4.875 0.619 1.00 0.58 H new ATOM 0 HG13 VAL A 5 -1.124 -3.417 0.638 1.00 0.58 H new ATOM 0 HG21 VAL A 5 0.640 -4.128 -1.624 1.00 0.56 H new ATOM 0 HG22 VAL A 5 1.109 -3.426 -0.057 1.00 0.56 H new ATOM 0 HG23 VAL A 5 1.923 -4.891 -0.656 1.00 0.56 H new ATOM 92 N LYS A 6 -1.032 -6.184 3.357 1.00 0.36 N ATOM 93 CA LYS A 6 -1.990 -6.989 4.049 1.00 0.39 C ATOM 94 C LYS A 6 -3.340 -6.360 4.094 1.00 0.46 C ATOM 95 O LYS A 6 -3.459 -5.174 4.397 1.00 0.53 O ATOM 96 CB LYS A 6 -1.411 -7.275 5.445 1.00 0.54 C ATOM 97 CG LYS A 6 -0.256 -8.274 5.533 1.00 1.22 C ATOM 98 CD LYS A 6 0.141 -8.727 6.939 1.00 1.37 C ATOM 99 CE LYS A 6 -0.610 -9.922 7.532 1.00 1.93 C ATOM 100 NZ LYS A 6 -0.520 -11.113 6.657 1.00 2.09 N ATOM 0 H LYS A 6 -0.677 -5.395 3.897 1.00 0.36 H new ATOM 0 HA LYS A 6 -2.155 -7.926 3.517 1.00 0.39 H new ATOM 0 HB2 LYS A 6 -1.073 -6.330 5.870 1.00 0.54 H new ATOM 0 HB3 LYS A 6 -2.220 -7.638 6.078 1.00 0.54 H new ATOM 0 HG2 LYS A 6 -0.522 -9.157 4.951 1.00 1.22 H new ATOM 0 HG3 LYS A 6 0.618 -7.830 5.057 1.00 1.22 H new ATOM 0 HD2 LYS A 6 1.204 -8.969 6.927 1.00 1.37 H new ATOM 0 HD3 LYS A 6 0.014 -7.881 7.614 1.00 1.37 H new ATOM 0 HE2 LYS A 6 -0.200 -10.159 8.513 1.00 1.93 H new ATOM 0 HE3 LYS A 6 -1.657 -9.657 7.680 1.00 1.93 H new ATOM 0 HZ1 LYS A 6 -1.473 -11.384 6.340 1.00 2.09 H new ATOM 0 HZ2 LYS A 6 0.070 -10.892 5.830 1.00 2.09 H new ATOM 0 HZ3 LYS A 6 -0.094 -11.901 7.186 1.00 2.09 H new ATOM 114 N THR A 7 -4.301 -7.222 3.721 1.00 0.58 N ATOM 115 CA THR A 7 -5.632 -6.700 3.668 1.00 0.78 C ATOM 116 C THR A 7 -6.517 -6.832 4.859 1.00 0.94 C ATOM 117 O THR A 7 -6.058 -7.408 5.844 1.00 0.99 O ATOM 118 CB THR A 7 -6.412 -7.308 2.540 1.00 0.90 C ATOM 119 OG1 THR A 7 -6.738 -8.683 2.685 1.00 0.90 O ATOM 120 CG2 THR A 7 -5.618 -7.027 1.253 1.00 0.92 C ATOM 0 H THR A 7 -4.178 -8.204 3.474 1.00 0.58 H new ATOM 0 HA THR A 7 -5.405 -5.639 3.563 1.00 0.78 H new ATOM 0 HB THR A 7 -7.398 -6.844 2.519 1.00 0.90 H new ATOM 0 HG1 THR A 7 -7.684 -8.819 2.470 1.00 0.90 H new ATOM 0 HG21 THR A 7 -6.147 -7.451 0.399 1.00 0.92 H new ATOM 0 HG22 THR A 7 -5.515 -5.950 1.117 1.00 0.92 H new ATOM 0 HG23 THR A 7 -4.629 -7.480 1.329 1.00 0.92 H new ATOM 128 N LEU A 8 -7.762 -6.330 4.953 1.00 1.17 N ATOM 129 CA LEU A 8 -8.622 -6.673 6.043 1.00 1.39 C ATOM 130 C LEU A 8 -9.020 -8.108 6.011 1.00 1.44 C ATOM 131 O LEU A 8 -9.068 -8.727 7.073 1.00 1.60 O ATOM 132 CB LEU A 8 -9.932 -5.897 5.826 1.00 1.66 C ATOM 133 CG LEU A 8 -11.218 -6.203 6.613 1.00 2.11 C ATOM 134 CD1 LEU A 8 -11.005 -5.994 8.123 1.00 2.53 C ATOM 135 CD2 LEU A 8 -12.402 -5.378 6.079 1.00 2.43 C ATOM 0 H LEU A 8 -8.172 -5.688 4.275 1.00 1.17 H new ATOM 0 HA LEU A 8 -8.101 -6.452 6.974 1.00 1.39 H new ATOM 0 HB2 LEU A 8 -9.703 -4.846 6.000 1.00 1.66 H new ATOM 0 HB3 LEU A 8 -10.182 -5.998 4.770 1.00 1.66 H new ATOM 0 HG LEU A 8 -11.465 -7.254 6.465 1.00 2.11 H new ATOM 0 HD11 LEU A 8 -11.930 -6.217 8.655 1.00 2.53 H new ATOM 0 HD12 LEU A 8 -10.215 -6.658 8.474 1.00 2.53 H new ATOM 0 HD13 LEU A 8 -10.719 -4.959 8.310 1.00 2.53 H new ATOM 0 HD21 LEU A 8 -13.298 -5.614 6.653 1.00 2.43 H new ATOM 0 HD22 LEU A 8 -12.178 -4.316 6.176 1.00 2.43 H new ATOM 0 HD23 LEU A 8 -12.570 -5.619 5.029 1.00 2.43 H new ATOM 147 N THR A 9 -9.266 -8.706 4.831 1.00 1.41 N ATOM 148 CA THR A 9 -9.807 -10.001 4.553 1.00 1.51 C ATOM 149 C THR A 9 -8.777 -11.064 4.715 1.00 1.37 C ATOM 150 O THR A 9 -9.076 -12.212 4.388 1.00 1.62 O ATOM 151 CB THR A 9 -10.226 -10.106 3.117 1.00 1.65 C ATOM 152 OG1 THR A 9 -9.254 -9.618 2.204 1.00 1.89 O ATOM 153 CG2 THR A 9 -11.504 -9.254 3.028 1.00 2.08 C ATOM 0 H THR A 9 -9.057 -8.214 3.963 1.00 1.41 H new ATOM 0 HA THR A 9 -10.641 -10.129 5.243 1.00 1.51 H new ATOM 0 HB THR A 9 -10.370 -11.150 2.840 1.00 1.65 H new ATOM 0 HG1 THR A 9 -9.587 -9.716 1.288 1.00 1.89 H new ATOM 0 HG21 THR A 9 -11.883 -9.273 2.006 1.00 2.08 H new ATOM 0 HG22 THR A 9 -12.258 -9.658 3.703 1.00 2.08 H new ATOM 0 HG23 THR A 9 -11.277 -8.226 3.312 1.00 2.08 H new ATOM 161 N GLY A 10 -7.536 -10.869 5.196 1.00 1.18 N ATOM 162 CA GLY A 10 -6.693 -11.976 5.527 1.00 1.22 C ATOM 163 C GLY A 10 -5.719 -12.328 4.455 1.00 0.99 C ATOM 164 O GLY A 10 -5.046 -13.346 4.608 1.00 1.31 O ATOM 0 H GLY A 10 -7.119 -9.952 5.355 1.00 1.18 H new ATOM 0 HA2 GLY A 10 -6.146 -11.744 6.441 1.00 1.22 H new ATOM 0 HA3 GLY A 10 -7.316 -12.845 5.740 1.00 1.22 H new ATOM 168 N LYS A 11 -5.623 -11.560 3.356 1.00 0.73 N ATOM 169 CA LYS A 11 -4.743 -11.744 2.244 1.00 0.60 C ATOM 170 C LYS A 11 -3.455 -10.997 2.308 1.00 0.51 C ATOM 171 O LYS A 11 -3.428 -9.874 2.811 1.00 0.63 O ATOM 172 CB LYS A 11 -5.443 -11.553 0.887 1.00 0.75 C ATOM 173 CG LYS A 11 -4.674 -11.750 -0.421 1.00 0.87 C ATOM 174 CD LYS A 11 -5.647 -11.599 -1.593 1.00 1.04 C ATOM 175 CE LYS A 11 -5.241 -12.345 -2.865 1.00 1.30 C ATOM 176 NZ LYS A 11 -6.222 -12.151 -3.956 1.00 1.40 N ATOM 0 H LYS A 11 -6.214 -10.738 3.237 1.00 0.73 H new ATOM 0 HA LYS A 11 -4.457 -12.792 2.329 1.00 0.60 H new ATOM 0 HB2 LYS A 11 -6.293 -12.235 0.865 1.00 0.75 H new ATOM 0 HB3 LYS A 11 -5.846 -10.540 0.873 1.00 0.75 H new ATOM 0 HG2 LYS A 11 -3.871 -11.017 -0.501 1.00 0.87 H new ATOM 0 HG3 LYS A 11 -4.209 -12.736 -0.441 1.00 0.87 H new ATOM 0 HD2 LYS A 11 -6.629 -11.953 -1.279 1.00 1.04 H new ATOM 0 HD3 LYS A 11 -5.750 -10.539 -1.827 1.00 1.04 H new ATOM 0 HE2 LYS A 11 -4.261 -11.998 -3.192 1.00 1.30 H new ATOM 0 HE3 LYS A 11 -5.146 -13.409 -2.647 1.00 1.30 H new ATOM 0 HZ1 LYS A 11 -6.170 -12.953 -4.616 1.00 1.40 H new ATOM 0 HZ2 LYS A 11 -7.180 -12.094 -3.555 1.00 1.40 H new ATOM 0 HZ3 LYS A 11 -6.006 -11.270 -4.464 1.00 1.40 H new ATOM 190 N THR A 12 -2.325 -11.661 2.011 1.00 0.49 N ATOM 191 CA THR A 12 -1.064 -11.001 1.877 1.00 0.48 C ATOM 192 C THR A 12 -0.692 -10.992 0.433 1.00 0.52 C ATOM 193 O THR A 12 -0.414 -12.027 -0.171 1.00 0.72 O ATOM 194 CB THR A 12 0.071 -11.694 2.570 1.00 0.64 C ATOM 195 OG1 THR A 12 -0.244 -11.918 3.936 1.00 0.77 O ATOM 196 CG2 THR A 12 1.363 -10.859 2.559 1.00 0.78 C ATOM 0 H THR A 12 -2.285 -12.669 1.862 1.00 0.49 H new ATOM 0 HA THR A 12 -1.198 -10.014 2.320 1.00 0.48 H new ATOM 0 HB THR A 12 0.224 -12.627 2.027 1.00 0.64 H new ATOM 0 HG1 THR A 12 0.506 -12.372 4.374 1.00 0.77 H new ATOM 0 HG21 THR A 12 2.154 -11.405 3.073 1.00 0.78 H new ATOM 0 HG22 THR A 12 1.664 -10.668 1.529 1.00 0.78 H new ATOM 0 HG23 THR A 12 1.188 -9.911 3.067 1.00 0.78 H new ATOM 204 N ILE A 13 -0.583 -9.781 -0.141 1.00 0.48 N ATOM 205 CA ILE A 13 -0.244 -9.587 -1.516 1.00 0.55 C ATOM 206 C ILE A 13 1.171 -9.133 -1.405 1.00 0.51 C ATOM 207 O ILE A 13 1.397 -8.077 -0.818 1.00 0.56 O ATOM 208 CB ILE A 13 -1.096 -8.607 -2.267 1.00 0.69 C ATOM 209 CG1 ILE A 13 -2.580 -8.784 -1.905 1.00 1.15 C ATOM 210 CG2 ILE A 13 -0.818 -8.655 -3.778 1.00 1.13 C ATOM 211 CD1 ILE A 13 -3.576 -8.017 -2.774 1.00 1.55 C ATOM 0 H ILE A 13 -0.735 -8.910 0.367 1.00 0.48 H new ATOM 0 HA ILE A 13 -0.403 -10.490 -2.105 1.00 0.55 H new ATOM 0 HB ILE A 13 -0.823 -7.599 -1.956 1.00 0.69 H new ATOM 0 HG12 ILE A 13 -2.823 -9.845 -1.959 1.00 1.15 H new ATOM 0 HG13 ILE A 13 -2.720 -8.477 -0.869 1.00 1.15 H new ATOM 0 HG21 ILE A 13 -1.454 -7.931 -4.288 1.00 1.13 H new ATOM 0 HG22 ILE A 13 0.228 -8.413 -3.963 1.00 1.13 H new ATOM 0 HG23 ILE A 13 -1.031 -9.655 -4.156 1.00 1.13 H new ATOM 0 HD11 ILE A 13 -4.590 -8.217 -2.428 1.00 1.55 H new ATOM 0 HD12 ILE A 13 -3.372 -6.948 -2.704 1.00 1.55 H new ATOM 0 HD13 ILE A 13 -3.477 -8.338 -3.811 1.00 1.55 H new ATOM 223 N THR A 14 2.177 -9.891 -1.877 1.00 0.55 N ATOM 224 CA THR A 14 3.537 -9.463 -1.771 1.00 0.54 C ATOM 225 C THR A 14 3.941 -8.927 -3.101 1.00 0.55 C ATOM 226 O THR A 14 4.017 -9.676 -4.074 1.00 0.72 O ATOM 227 CB THR A 14 4.444 -10.618 -1.467 1.00 0.67 C ATOM 228 OG1 THR A 14 4.197 -11.063 -0.142 1.00 1.08 O ATOM 229 CG2 THR A 14 5.909 -10.151 -1.445 1.00 1.03 C ATOM 0 H THR A 14 2.050 -10.796 -2.330 1.00 0.55 H new ATOM 0 HA THR A 14 3.615 -8.723 -0.974 1.00 0.54 H new ATOM 0 HB THR A 14 4.268 -11.386 -2.220 1.00 0.67 H new ATOM 0 HG1 THR A 14 4.678 -10.489 0.491 1.00 1.08 H new ATOM 0 HG21 THR A 14 6.558 -10.998 -1.223 1.00 1.03 H new ATOM 0 HG22 THR A 14 6.173 -9.736 -2.418 1.00 1.03 H new ATOM 0 HG23 THR A 14 6.036 -9.387 -0.678 1.00 1.03 H new ATOM 237 N LEU A 15 4.282 -7.627 -3.166 1.00 0.50 N ATOM 238 CA LEU A 15 4.725 -6.848 -4.280 1.00 0.55 C ATOM 239 C LEU A 15 6.193 -6.597 -4.319 1.00 0.52 C ATOM 240 O LEU A 15 6.909 -6.479 -3.325 1.00 0.58 O ATOM 241 CB LEU A 15 4.100 -5.453 -4.114 1.00 0.69 C ATOM 242 CG LEU A 15 2.597 -5.375 -4.433 1.00 0.76 C ATOM 243 CD1 LEU A 15 2.269 -3.872 -4.456 1.00 1.38 C ATOM 244 CD2 LEU A 15 2.227 -6.033 -5.773 1.00 1.55 C ATOM 0 H LEU A 15 4.240 -7.052 -2.324 1.00 0.50 H new ATOM 0 HA LEU A 15 4.445 -7.401 -5.177 1.00 0.55 H new ATOM 0 HB2 LEU A 15 4.257 -5.120 -3.088 1.00 0.69 H new ATOM 0 HB3 LEU A 15 4.631 -4.754 -4.760 1.00 0.69 H new ATOM 0 HG LEU A 15 2.022 -5.923 -3.687 1.00 0.76 H new ATOM 0 HD11 LEU A 15 1.211 -3.734 -4.678 1.00 1.38 H new ATOM 0 HD12 LEU A 15 2.496 -3.435 -3.483 1.00 1.38 H new ATOM 0 HD13 LEU A 15 2.868 -3.381 -5.223 1.00 1.38 H new ATOM 0 HD21 LEU A 15 1.153 -5.944 -5.938 1.00 1.55 H new ATOM 0 HD22 LEU A 15 2.761 -5.535 -6.582 1.00 1.55 H new ATOM 0 HD23 LEU A 15 2.504 -7.087 -5.750 1.00 1.55 H new ATOM 256 N GLU A 16 6.713 -6.430 -5.549 1.00 0.59 N ATOM 257 CA GLU A 16 8.041 -5.957 -5.792 1.00 0.63 C ATOM 258 C GLU A 16 8.301 -4.572 -6.277 1.00 0.65 C ATOM 259 O GLU A 16 7.941 -4.174 -7.383 1.00 0.81 O ATOM 260 CB GLU A 16 8.607 -6.861 -6.900 1.00 0.76 C ATOM 261 CG GLU A 16 10.112 -7.109 -7.018 1.00 1.41 C ATOM 262 CD GLU A 16 10.325 -7.835 -8.338 1.00 1.52 C ATOM 263 OE1 GLU A 16 10.100 -9.073 -8.274 1.00 1.95 O ATOM 264 OE2 GLU A 16 10.795 -7.316 -9.386 1.00 1.92 O ATOM 0 H GLU A 16 6.192 -6.631 -6.402 1.00 0.59 H new ATOM 0 HA GLU A 16 8.480 -5.969 -4.795 1.00 0.63 H new ATOM 0 HB2 GLU A 16 8.130 -7.835 -6.793 1.00 0.76 H new ATOM 0 HB3 GLU A 16 8.275 -6.446 -7.852 1.00 0.76 H new ATOM 0 HG2 GLU A 16 10.663 -6.169 -6.998 1.00 1.41 H new ATOM 0 HG3 GLU A 16 10.474 -7.708 -6.182 1.00 1.41 H new ATOM 271 N VAL A 17 8.772 -3.768 -5.307 1.00 0.61 N ATOM 272 CA VAL A 17 9.061 -2.377 -5.473 1.00 0.63 C ATOM 273 C VAL A 17 10.502 -2.130 -5.186 1.00 0.65 C ATOM 274 O VAL A 17 11.164 -3.012 -4.641 1.00 0.76 O ATOM 275 CB VAL A 17 8.237 -1.537 -4.543 1.00 0.70 C ATOM 276 CG1 VAL A 17 6.746 -1.873 -4.714 1.00 0.96 C ATOM 277 CG2 VAL A 17 8.476 -2.020 -3.102 1.00 0.92 C ATOM 0 H VAL A 17 8.960 -4.104 -4.362 1.00 0.61 H new ATOM 0 HA VAL A 17 8.822 -2.104 -6.501 1.00 0.63 H new ATOM 0 HB VAL A 17 8.490 -0.495 -4.739 1.00 0.70 H new ATOM 0 HG11 VAL A 17 6.154 -1.259 -4.035 1.00 0.96 H new ATOM 0 HG12 VAL A 17 6.443 -1.672 -5.742 1.00 0.96 H new ATOM 0 HG13 VAL A 17 6.582 -2.926 -4.486 1.00 0.96 H new ATOM 0 HG21 VAL A 17 7.883 -1.418 -2.413 1.00 0.92 H new ATOM 0 HG22 VAL A 17 8.182 -3.066 -3.015 1.00 0.92 H new ATOM 0 HG23 VAL A 17 9.533 -1.919 -2.855 1.00 0.92 H new ATOM 287 N GLU A 18 10.980 -0.922 -5.531 1.00 0.68 N ATOM 288 CA GLU A 18 12.214 -0.353 -5.083 1.00 0.74 C ATOM 289 C GLU A 18 11.917 0.703 -4.075 1.00 0.71 C ATOM 290 O GLU A 18 10.789 1.175 -3.947 1.00 0.74 O ATOM 291 CB GLU A 18 12.957 0.339 -6.238 1.00 0.88 C ATOM 292 CG GLU A 18 13.482 -0.672 -7.260 1.00 1.16 C ATOM 293 CD GLU A 18 14.578 -1.602 -6.759 1.00 1.71 C ATOM 294 OE1 GLU A 18 15.374 -1.279 -5.838 1.00 2.35 O ATOM 295 OE2 GLU A 18 14.700 -2.724 -7.322 1.00 2.33 O ATOM 0 H GLU A 18 10.472 -0.303 -6.163 1.00 0.68 H new ATOM 0 HA GLU A 18 12.825 -1.157 -4.674 1.00 0.74 H new ATOM 0 HB2 GLU A 18 12.287 1.042 -6.733 1.00 0.88 H new ATOM 0 HB3 GLU A 18 13.789 0.919 -5.839 1.00 0.88 H new ATOM 0 HG2 GLU A 18 12.646 -1.279 -7.607 1.00 1.16 H new ATOM 0 HG3 GLU A 18 13.860 -0.126 -8.124 1.00 1.16 H new ATOM 302 N PRO A 19 12.806 1.124 -3.224 1.00 0.74 N ATOM 303 CA PRO A 19 12.448 1.989 -2.137 1.00 0.74 C ATOM 304 C PRO A 19 12.214 3.400 -2.552 1.00 0.70 C ATOM 305 O PRO A 19 11.590 4.183 -1.838 1.00 0.74 O ATOM 306 CB PRO A 19 13.671 1.863 -1.231 1.00 0.86 C ATOM 307 CG PRO A 19 14.843 1.649 -2.201 1.00 0.95 C ATOM 308 CD PRO A 19 14.172 0.631 -3.138 1.00 0.82 C ATOM 0 HA PRO A 19 11.504 1.712 -1.668 1.00 0.74 H new ATOM 0 HB2 PRO A 19 13.813 2.760 -0.628 1.00 0.86 H new ATOM 0 HB3 PRO A 19 13.569 1.026 -0.540 1.00 0.86 H new ATOM 0 HG2 PRO A 19 15.142 2.564 -2.713 1.00 0.95 H new ATOM 0 HG3 PRO A 19 15.732 1.252 -1.711 1.00 0.95 H new ATOM 0 HD2 PRO A 19 14.654 0.602 -4.115 1.00 0.82 H new ATOM 0 HD3 PRO A 19 14.212 -0.380 -2.732 1.00 0.82 H new ATOM 316 N SER A 20 12.697 3.824 -3.733 1.00 0.70 N ATOM 317 CA SER A 20 12.455 5.110 -4.308 1.00 0.74 C ATOM 318 C SER A 20 11.216 5.237 -5.125 1.00 0.71 C ATOM 319 O SER A 20 10.932 6.311 -5.652 1.00 0.80 O ATOM 320 CB SER A 20 13.622 5.562 -5.203 1.00 0.89 C ATOM 321 OG SER A 20 14.884 5.596 -4.555 1.00 1.45 O ATOM 0 H SER A 20 13.290 3.236 -4.319 1.00 0.70 H new ATOM 0 HA SER A 20 12.339 5.741 -3.427 1.00 0.74 H new ATOM 0 HB2 SER A 20 13.686 4.892 -6.060 1.00 0.89 H new ATOM 0 HB3 SER A 20 13.401 6.556 -5.592 1.00 0.89 H new ATOM 0 HG SER A 20 15.570 5.890 -5.190 1.00 1.45 H new ATOM 327 N ASP A 21 10.372 4.197 -5.243 1.00 0.70 N ATOM 328 CA ASP A 21 9.076 4.192 -5.851 1.00 0.73 C ATOM 329 C ASP A 21 8.075 4.769 -4.909 1.00 0.64 C ATOM 330 O ASP A 21 8.290 4.773 -3.698 1.00 0.66 O ATOM 331 CB ASP A 21 8.690 2.732 -6.143 1.00 0.87 C ATOM 332 CG ASP A 21 9.654 2.106 -7.142 1.00 1.05 C ATOM 333 OD1 ASP A 21 10.253 2.756 -8.040 1.00 1.50 O ATOM 334 OD2 ASP A 21 9.576 0.855 -7.265 1.00 1.69 O ATOM 0 H ASP A 21 10.620 3.277 -4.880 1.00 0.70 H new ATOM 0 HA ASP A 21 9.094 4.782 -6.767 1.00 0.73 H new ATOM 0 HB2 ASP A 21 8.696 2.158 -5.217 1.00 0.87 H new ATOM 0 HB3 ASP A 21 7.674 2.692 -6.537 1.00 0.87 H new ATOM 339 N THR A 22 7.047 5.433 -5.466 1.00 0.63 N ATOM 340 CA THR A 22 5.915 5.994 -4.794 1.00 0.58 C ATOM 341 C THR A 22 4.858 5.032 -4.370 1.00 0.53 C ATOM 342 O THR A 22 4.828 3.902 -4.853 1.00 0.58 O ATOM 343 CB THR A 22 5.323 7.134 -5.568 1.00 0.63 C ATOM 344 OG1 THR A 22 4.713 6.644 -6.752 1.00 0.70 O ATOM 345 CG2 THR A 22 6.298 8.269 -5.929 1.00 0.75 C ATOM 0 H THR A 22 7.005 5.590 -6.473 1.00 0.63 H new ATOM 0 HA THR A 22 6.333 6.364 -3.858 1.00 0.58 H new ATOM 0 HB THR A 22 4.593 7.583 -4.894 1.00 0.63 H new ATOM 0 HG1 THR A 22 4.468 7.397 -7.330 1.00 0.70 H new ATOM 0 HG21 THR A 22 5.768 9.041 -6.487 1.00 0.75 H new ATOM 0 HG22 THR A 22 6.709 8.699 -5.016 1.00 0.75 H new ATOM 0 HG23 THR A 22 7.108 7.872 -6.540 1.00 0.75 H new ATOM 353 N ILE A 23 4.024 5.486 -3.419 1.00 0.51 N ATOM 354 CA ILE A 23 2.857 4.811 -2.939 1.00 0.48 C ATOM 355 C ILE A 23 1.758 4.814 -3.946 1.00 0.48 C ATOM 356 O ILE A 23 0.951 3.888 -4.006 1.00 0.51 O ATOM 357 CB ILE A 23 2.407 5.393 -1.631 1.00 0.52 C ATOM 358 CG1 ILE A 23 3.558 5.527 -0.620 1.00 0.60 C ATOM 359 CG2 ILE A 23 1.206 4.612 -1.074 1.00 0.61 C ATOM 360 CD1 ILE A 23 3.980 4.204 0.019 1.00 0.73 C ATOM 0 H ILE A 23 4.174 6.382 -2.955 1.00 0.51 H new ATOM 0 HA ILE A 23 3.125 3.768 -2.770 1.00 0.48 H new ATOM 0 HB ILE A 23 2.070 6.413 -1.818 1.00 0.52 H new ATOM 0 HG12 ILE A 23 4.419 5.968 -1.122 1.00 0.60 H new ATOM 0 HG13 ILE A 23 3.259 6.220 0.167 1.00 0.60 H new ATOM 0 HG21 ILE A 23 0.895 5.050 -0.125 1.00 0.61 H new ATOM 0 HG22 ILE A 23 0.380 4.660 -1.784 1.00 0.61 H new ATOM 0 HG23 ILE A 23 1.490 3.571 -0.917 1.00 0.61 H new ATOM 0 HD11 ILE A 23 4.796 4.382 0.719 1.00 0.73 H new ATOM 0 HD12 ILE A 23 3.133 3.770 0.551 1.00 0.73 H new ATOM 0 HD13 ILE A 23 4.312 3.515 -0.757 1.00 0.73 H new ATOM 372 N GLU A 24 1.686 5.871 -4.774 1.00 0.50 N ATOM 373 CA GLU A 24 0.942 5.875 -5.995 1.00 0.53 C ATOM 374 C GLU A 24 1.224 4.722 -6.896 1.00 0.50 C ATOM 375 O GLU A 24 0.370 4.022 -7.439 1.00 0.55 O ATOM 376 CB GLU A 24 1.246 7.177 -6.754 1.00 0.64 C ATOM 377 CG GLU A 24 0.602 7.208 -8.141 1.00 0.95 C ATOM 378 CD GLU A 24 0.328 8.595 -8.703 1.00 1.05 C ATOM 379 OE1 GLU A 24 1.277 9.401 -8.893 1.00 1.56 O ATOM 380 OE2 GLU A 24 -0.876 8.933 -8.854 1.00 1.62 O ATOM 0 H GLU A 24 2.162 6.753 -4.587 1.00 0.50 H new ATOM 0 HA GLU A 24 -0.108 5.794 -5.712 1.00 0.53 H new ATOM 0 HB2 GLU A 24 0.888 8.026 -6.171 1.00 0.64 H new ATOM 0 HB3 GLU A 24 2.325 7.292 -6.855 1.00 0.64 H new ATOM 0 HG2 GLU A 24 1.251 6.675 -8.836 1.00 0.95 H new ATOM 0 HG3 GLU A 24 -0.339 6.660 -8.098 1.00 0.95 H new ATOM 387 N ASN A 25 2.505 4.384 -7.128 1.00 0.51 N ATOM 388 CA ASN A 25 2.863 3.251 -7.924 1.00 0.52 C ATOM 389 C ASN A 25 2.430 1.935 -7.375 1.00 0.47 C ATOM 390 O ASN A 25 1.880 1.115 -8.109 1.00 0.53 O ATOM 391 CB ASN A 25 4.399 3.216 -7.851 1.00 0.64 C ATOM 392 CG ASN A 25 5.027 2.401 -8.972 1.00 1.23 C ATOM 393 OD1 ASN A 25 5.359 1.238 -8.743 1.00 2.13 O ATOM 394 ND2 ASN A 25 5.175 2.961 -10.202 1.00 1.57 N ATOM 0 H ASN A 25 3.302 4.903 -6.759 1.00 0.51 H new ATOM 0 HA ASN A 25 2.401 3.366 -8.905 1.00 0.52 H new ATOM 0 HB2 ASN A 25 4.783 4.235 -7.891 1.00 0.64 H new ATOM 0 HB3 ASN A 25 4.703 2.798 -6.891 1.00 0.64 H new ATOM 0 HD21 ASN A 25 5.571 2.415 -10.967 1.00 1.57 H new ATOM 0 HD22 ASN A 25 4.890 3.928 -10.360 1.00 1.57 H new ATOM 401 N VAL A 26 2.609 1.656 -6.071 1.00 0.45 N ATOM 402 CA VAL A 26 2.073 0.560 -5.326 1.00 0.44 C ATOM 403 C VAL A 26 0.614 0.311 -5.497 1.00 0.40 C ATOM 404 O VAL A 26 0.189 -0.803 -5.800 1.00 0.44 O ATOM 405 CB VAL A 26 2.219 0.712 -3.841 1.00 0.50 C ATOM 406 CG1 VAL A 26 1.711 -0.488 -3.026 1.00 0.60 C ATOM 407 CG2 VAL A 26 3.651 0.992 -3.355 1.00 0.62 C ATOM 0 H VAL A 26 3.186 2.259 -5.484 1.00 0.45 H new ATOM 0 HA VAL A 26 2.664 -0.257 -5.739 1.00 0.44 H new ATOM 0 HB VAL A 26 1.591 1.585 -3.662 1.00 0.50 H new ATOM 0 HG11 VAL A 26 1.855 -0.293 -1.963 1.00 0.60 H new ATOM 0 HG12 VAL A 26 0.651 -0.641 -3.226 1.00 0.60 H new ATOM 0 HG13 VAL A 26 2.267 -1.382 -3.310 1.00 0.60 H new ATOM 0 HG21 VAL A 26 3.655 1.086 -2.269 1.00 0.62 H new ATOM 0 HG22 VAL A 26 4.303 0.170 -3.650 1.00 0.62 H new ATOM 0 HG23 VAL A 26 4.012 1.919 -3.801 1.00 0.62 H new ATOM 417 N LYS A 27 -0.221 1.361 -5.590 1.00 0.40 N ATOM 418 CA LYS A 27 -1.613 1.235 -5.894 1.00 0.41 C ATOM 419 C LYS A 27 -1.880 0.746 -7.276 1.00 0.38 C ATOM 420 O LYS A 27 -2.792 -0.036 -7.542 1.00 0.42 O ATOM 421 CB LYS A 27 -2.493 2.464 -5.611 1.00 0.51 C ATOM 422 CG LYS A 27 -2.465 2.897 -4.144 1.00 0.76 C ATOM 423 CD LYS A 27 -3.346 4.106 -3.826 1.00 0.82 C ATOM 424 CE LYS A 27 -3.281 4.572 -2.370 1.00 1.22 C ATOM 425 NZ LYS A 27 -3.883 5.923 -2.352 1.00 1.11 N ATOM 0 H LYS A 27 0.080 2.325 -5.450 1.00 0.40 H new ATOM 0 HA LYS A 27 -1.914 0.475 -5.173 1.00 0.41 H new ATOM 0 HB2 LYS A 27 -2.160 3.293 -6.235 1.00 0.51 H new ATOM 0 HB3 LYS A 27 -3.521 2.242 -5.898 1.00 0.51 H new ATOM 0 HG2 LYS A 27 -2.782 2.058 -3.524 1.00 0.76 H new ATOM 0 HG3 LYS A 27 -1.437 3.128 -3.866 1.00 0.76 H new ATOM 0 HD2 LYS A 27 -3.053 4.933 -4.473 1.00 0.82 H new ATOM 0 HD3 LYS A 27 -4.380 3.861 -4.070 1.00 0.82 H new ATOM 0 HE2 LYS A 27 -3.828 3.892 -1.717 1.00 1.22 H new ATOM 0 HE3 LYS A 27 -2.251 4.598 -2.013 1.00 1.22 H new ATOM 0 HZ1 LYS A 27 -3.977 6.248 -1.369 1.00 1.11 H new ATOM 0 HZ2 LYS A 27 -3.274 6.582 -2.878 1.00 1.11 H new ATOM 0 HZ3 LYS A 27 -4.823 5.890 -2.797 1.00 1.11 H new ATOM 439 N ALA A 28 -1.047 1.122 -8.262 1.00 0.39 N ATOM 440 CA ALA A 28 -1.251 0.604 -9.579 1.00 0.39 C ATOM 441 C ALA A 28 -0.816 -0.816 -9.703 1.00 0.36 C ATOM 442 O ALA A 28 -1.472 -1.576 -10.413 1.00 0.42 O ATOM 443 CB ALA A 28 -0.551 1.543 -10.575 1.00 0.51 C ATOM 0 H ALA A 28 -0.259 1.761 -8.156 1.00 0.39 H new ATOM 0 HA ALA A 28 -2.317 0.580 -9.807 1.00 0.39 H new ATOM 0 HB1 ALA A 28 -0.692 1.169 -11.589 1.00 0.51 H new ATOM 0 HB2 ALA A 28 -0.978 2.543 -10.494 1.00 0.51 H new ATOM 0 HB3 ALA A 28 0.514 1.584 -10.349 1.00 0.51 H new ATOM 449 N LYS A 29 0.221 -1.282 -8.983 1.00 0.39 N ATOM 450 CA LYS A 29 0.504 -2.674 -8.825 1.00 0.43 C ATOM 451 C LYS A 29 -0.592 -3.479 -8.217 1.00 0.44 C ATOM 452 O LYS A 29 -0.776 -4.645 -8.563 1.00 0.54 O ATOM 453 CB LYS A 29 1.753 -2.794 -7.935 1.00 0.54 C ATOM 454 CG LYS A 29 3.031 -2.579 -8.749 1.00 0.65 C ATOM 455 CD LYS A 29 4.207 -2.481 -7.775 1.00 1.08 C ATOM 456 CE LYS A 29 5.620 -2.402 -8.359 1.00 1.24 C ATOM 457 NZ LYS A 29 5.682 -1.423 -9.467 1.00 1.44 N ATOM 0 H LYS A 29 0.880 -0.673 -8.498 1.00 0.39 H new ATOM 0 HA LYS A 29 0.643 -3.080 -9.827 1.00 0.43 H new ATOM 0 HB2 LYS A 29 1.702 -2.060 -7.131 1.00 0.54 H new ATOM 0 HB3 LYS A 29 1.777 -3.778 -7.467 1.00 0.54 H new ATOM 0 HG2 LYS A 29 3.182 -3.404 -9.445 1.00 0.65 H new ATOM 0 HG3 LYS A 29 2.954 -1.669 -9.345 1.00 0.65 H new ATOM 0 HD2 LYS A 29 4.053 -1.599 -7.153 1.00 1.08 H new ATOM 0 HD3 LYS A 29 4.167 -3.347 -7.115 1.00 1.08 H new ATOM 0 HE2 LYS A 29 6.325 -2.117 -7.578 1.00 1.24 H new ATOM 0 HE3 LYS A 29 5.924 -3.385 -8.720 1.00 1.24 H new ATOM 0 HZ1 LYS A 29 6.657 -1.363 -9.823 1.00 1.44 H new ATOM 0 HZ2 LYS A 29 5.051 -1.728 -10.235 1.00 1.44 H new ATOM 0 HZ3 LYS A 29 5.382 -0.489 -9.122 1.00 1.44 H new ATOM 471 N ILE A 30 -1.343 -2.989 -7.215 1.00 0.41 N ATOM 472 CA ILE A 30 -2.457 -3.556 -6.519 1.00 0.44 C ATOM 473 C ILE A 30 -3.679 -3.602 -7.370 1.00 0.45 C ATOM 474 O ILE A 30 -4.437 -4.570 -7.327 1.00 0.56 O ATOM 475 CB ILE A 30 -2.715 -2.781 -5.260 1.00 0.45 C ATOM 476 CG1 ILE A 30 -1.625 -3.074 -4.217 1.00 0.52 C ATOM 477 CG2 ILE A 30 -4.105 -3.176 -4.733 1.00 0.56 C ATOM 478 CD1 ILE A 30 -1.597 -2.186 -2.973 1.00 1.32 C ATOM 0 H ILE A 30 -1.134 -2.062 -6.844 1.00 0.41 H new ATOM 0 HA ILE A 30 -2.208 -4.586 -6.264 1.00 0.44 H new ATOM 0 HB ILE A 30 -2.690 -1.710 -5.463 1.00 0.45 H new ATOM 0 HG12 ILE A 30 -1.737 -4.108 -3.892 1.00 0.52 H new ATOM 0 HG13 ILE A 30 -0.656 -2.997 -4.710 1.00 0.52 H new ATOM 0 HG21 ILE A 30 -4.317 -2.625 -3.816 1.00 0.56 H new ATOM 0 HG22 ILE A 30 -4.860 -2.937 -5.482 1.00 0.56 H new ATOM 0 HG23 ILE A 30 -4.125 -4.246 -4.526 1.00 0.56 H new ATOM 0 HD11 ILE A 30 -0.782 -2.499 -2.321 1.00 1.32 H new ATOM 0 HD12 ILE A 30 -1.446 -1.148 -3.270 1.00 1.32 H new ATOM 0 HD13 ILE A 30 -2.543 -2.277 -2.440 1.00 1.32 H new ATOM 490 N GLN A 31 -3.889 -2.568 -8.203 1.00 0.41 N ATOM 491 CA GLN A 31 -4.845 -2.442 -9.258 1.00 0.48 C ATOM 492 C GLN A 31 -4.614 -3.516 -10.265 1.00 0.52 C ATOM 493 O GLN A 31 -5.541 -4.278 -10.538 1.00 0.66 O ATOM 494 CB GLN A 31 -4.913 -1.024 -9.851 1.00 0.52 C ATOM 495 CG GLN A 31 -6.058 -0.822 -10.845 1.00 0.70 C ATOM 496 CD GLN A 31 -6.016 0.325 -11.845 1.00 0.97 C ATOM 497 OE1 GLN A 31 -4.951 0.893 -12.083 1.00 1.70 O ATOM 498 NE2 GLN A 31 -7.227 0.714 -12.326 1.00 1.43 N ATOM 0 H GLN A 31 -3.321 -1.724 -8.125 1.00 0.41 H new ATOM 0 HA GLN A 31 -5.843 -2.586 -8.844 1.00 0.48 H new ATOM 0 HB2 GLN A 31 -5.020 -0.306 -9.038 1.00 0.52 H new ATOM 0 HB3 GLN A 31 -3.969 -0.804 -10.349 1.00 0.52 H new ATOM 0 HG2 GLN A 31 -6.155 -1.745 -11.417 1.00 0.70 H new ATOM 0 HG3 GLN A 31 -6.973 -0.710 -10.264 1.00 0.70 H new ATOM 0 HE21 GLN A 31 -8.066 0.188 -12.081 1.00 1.43 H new ATOM 0 HE22 GLN A 31 -7.296 1.532 -12.931 1.00 1.43 H new ATOM 507 N ASP A 32 -3.349 -3.711 -10.677 1.00 0.50 N ATOM 508 CA ASP A 32 -2.910 -4.793 -11.502 1.00 0.60 C ATOM 509 C ASP A 32 -3.147 -6.153 -10.941 1.00 0.65 C ATOM 510 O ASP A 32 -3.800 -7.046 -11.479 1.00 0.81 O ATOM 511 CB ASP A 32 -1.475 -4.561 -12.004 1.00 0.67 C ATOM 512 CG ASP A 32 -0.888 -5.597 -12.953 1.00 0.91 C ATOM 513 OD1 ASP A 32 -0.548 -6.711 -12.471 1.00 1.51 O ATOM 514 OD2 ASP A 32 -0.746 -5.286 -14.166 1.00 1.55 O ATOM 0 H ASP A 32 -2.591 -3.079 -10.420 1.00 0.50 H new ATOM 0 HA ASP A 32 -3.561 -4.786 -12.376 1.00 0.60 H new ATOM 0 HB2 ASP A 32 -1.445 -3.592 -12.503 1.00 0.67 H new ATOM 0 HB3 ASP A 32 -0.821 -4.492 -11.135 1.00 0.67 H new ATOM 519 N LYS A 33 -2.647 -6.395 -9.716 1.00 0.62 N ATOM 520 CA LYS A 33 -2.695 -7.662 -9.056 1.00 0.73 C ATOM 521 C LYS A 33 -4.064 -8.012 -8.582 1.00 0.69 C ATOM 522 O LYS A 33 -4.691 -8.983 -9.000 1.00 0.83 O ATOM 523 CB LYS A 33 -1.722 -7.560 -7.870 1.00 0.85 C ATOM 524 CG LYS A 33 -1.583 -8.907 -7.157 1.00 1.31 C ATOM 525 CD LYS A 33 -1.154 -10.092 -8.025 1.00 1.71 C ATOM 526 CE LYS A 33 -0.620 -11.306 -7.263 1.00 2.26 C ATOM 527 NZ LYS A 33 -0.298 -12.311 -8.301 1.00 2.62 N ATOM 0 H LYS A 33 -2.188 -5.673 -9.160 1.00 0.62 H new ATOM 0 HA LYS A 33 -2.416 -8.455 -9.750 1.00 0.73 H new ATOM 0 HB2 LYS A 33 -0.745 -7.229 -8.224 1.00 0.85 H new ATOM 0 HB3 LYS A 33 -2.078 -6.807 -7.167 1.00 0.85 H new ATOM 0 HG2 LYS A 33 -0.859 -8.794 -6.350 1.00 1.31 H new ATOM 0 HG3 LYS A 33 -2.540 -9.150 -6.695 1.00 1.31 H new ATOM 0 HD2 LYS A 33 -2.007 -10.408 -8.625 1.00 1.71 H new ATOM 0 HD3 LYS A 33 -0.384 -9.753 -8.718 1.00 1.71 H new ATOM 0 HE2 LYS A 33 0.264 -11.046 -6.680 1.00 2.26 H new ATOM 0 HE3 LYS A 33 -1.363 -11.688 -6.563 1.00 2.26 H new ATOM 0 HZ1 LYS A 33 0.074 -13.170 -7.849 1.00 2.62 H new ATOM 0 HZ2 LYS A 33 -1.159 -12.546 -8.836 1.00 2.62 H new ATOM 0 HZ3 LYS A 33 0.417 -11.924 -8.949 1.00 2.62 H new ATOM 541 N GLU A 34 -4.571 -7.260 -7.588 1.00 0.63 N ATOM 542 CA GLU A 34 -5.826 -7.623 -7.009 1.00 0.67 C ATOM 543 C GLU A 34 -7.016 -7.258 -7.827 1.00 0.69 C ATOM 544 O GLU A 34 -7.945 -8.031 -8.054 1.00 0.95 O ATOM 545 CB GLU A 34 -5.889 -6.966 -5.619 1.00 0.73 C ATOM 546 CG GLU A 34 -7.001 -7.499 -4.713 1.00 0.83 C ATOM 547 CD GLU A 34 -6.766 -8.944 -4.299 1.00 0.95 C ATOM 548 OE1 GLU A 34 -5.679 -9.513 -4.590 1.00 1.48 O ATOM 549 OE2 GLU A 34 -7.699 -9.487 -3.650 1.00 1.37 O ATOM 0 H GLU A 34 -4.130 -6.428 -7.196 1.00 0.63 H new ATOM 0 HA GLU A 34 -5.871 -8.710 -6.949 1.00 0.67 H new ATOM 0 HB2 GLU A 34 -4.931 -7.110 -5.120 1.00 0.73 H new ATOM 0 HB3 GLU A 34 -6.024 -5.892 -5.745 1.00 0.73 H new ATOM 0 HG2 GLU A 34 -7.071 -6.875 -3.822 1.00 0.83 H new ATOM 0 HG3 GLU A 34 -7.957 -7.423 -5.231 1.00 0.83 H new ATOM 556 N GLY A 35 -7.157 -5.972 -8.194 1.00 0.63 N ATOM 557 CA GLY A 35 -8.150 -5.414 -9.059 1.00 0.68 C ATOM 558 C GLY A 35 -8.735 -4.186 -8.451 1.00 0.76 C ATOM 559 O GLY A 35 -9.892 -3.891 -8.743 1.00 1.12 O ATOM 0 H GLY A 35 -6.514 -5.257 -7.852 1.00 0.63 H new ATOM 0 HA2 GLY A 35 -7.707 -5.174 -10.025 1.00 0.68 H new ATOM 0 HA3 GLY A 35 -8.936 -6.147 -9.242 1.00 0.68 H new ATOM 563 N ILE A 36 -8.079 -3.415 -7.565 1.00 0.70 N ATOM 564 CA ILE A 36 -8.809 -2.420 -6.842 1.00 0.76 C ATOM 565 C ILE A 36 -8.530 -1.136 -7.546 1.00 0.71 C ATOM 566 O ILE A 36 -7.402 -0.949 -7.999 1.00 0.73 O ATOM 567 CB ILE A 36 -8.391 -2.354 -5.403 1.00 0.88 C ATOM 568 CG1 ILE A 36 -8.558 -3.695 -4.668 1.00 0.91 C ATOM 569 CG2 ILE A 36 -9.181 -1.292 -4.620 1.00 1.55 C ATOM 570 CD1 ILE A 36 -7.597 -3.799 -3.485 1.00 1.16 C ATOM 0 H ILE A 36 -7.083 -3.474 -7.354 1.00 0.70 H new ATOM 0 HA ILE A 36 -9.875 -2.649 -6.822 1.00 0.76 H new ATOM 0 HB ILE A 36 -7.334 -2.090 -5.435 1.00 0.88 H new ATOM 0 HG12 ILE A 36 -9.585 -3.794 -4.316 1.00 0.91 H new ATOM 0 HG13 ILE A 36 -8.377 -4.517 -5.360 1.00 0.91 H new ATOM 0 HG21 ILE A 36 -8.845 -1.280 -3.583 1.00 1.55 H new ATOM 0 HG22 ILE A 36 -9.015 -0.312 -5.067 1.00 1.55 H new ATOM 0 HG23 ILE A 36 -10.244 -1.531 -4.654 1.00 1.55 H new ATOM 0 HD11 ILE A 36 -7.738 -4.757 -2.985 1.00 1.16 H new ATOM 0 HD12 ILE A 36 -6.570 -3.724 -3.843 1.00 1.16 H new ATOM 0 HD13 ILE A 36 -7.796 -2.990 -2.782 1.00 1.16 H new ATOM 582 N PRO A 37 -9.404 -0.200 -7.769 1.00 0.75 N ATOM 583 CA PRO A 37 -8.961 1.015 -8.386 1.00 0.79 C ATOM 584 C PRO A 37 -8.046 1.771 -7.484 1.00 0.75 C ATOM 585 O PRO A 37 -8.201 1.586 -6.278 1.00 0.75 O ATOM 586 CB PRO A 37 -10.243 1.838 -8.491 1.00 0.95 C ATOM 587 CG PRO A 37 -11.330 0.799 -8.812 1.00 1.02 C ATOM 588 CD PRO A 37 -10.823 -0.412 -8.012 1.00 0.85 C ATOM 0 HA PRO A 37 -8.442 0.823 -9.325 1.00 0.79 H new ATOM 0 HB2 PRO A 37 -10.457 2.364 -7.560 1.00 0.95 H new ATOM 0 HB3 PRO A 37 -10.169 2.593 -9.274 1.00 0.95 H new ATOM 0 HG2 PRO A 37 -12.319 1.123 -8.488 1.00 1.02 H new ATOM 0 HG3 PRO A 37 -11.398 0.589 -9.879 1.00 1.02 H new ATOM 0 HD2 PRO A 37 -11.365 -0.506 -7.071 1.00 0.85 H new ATOM 0 HD3 PRO A 37 -10.985 -1.336 -8.567 1.00 0.85 H new ATOM 596 N PRO A 38 -7.212 2.666 -7.922 1.00 0.81 N ATOM 597 CA PRO A 38 -6.287 3.294 -7.024 1.00 0.85 C ATOM 598 C PRO A 38 -6.939 4.355 -6.207 1.00 0.89 C ATOM 599 O PRO A 38 -6.363 4.838 -5.232 1.00 0.99 O ATOM 600 CB PRO A 38 -5.338 4.052 -7.950 1.00 1.01 C ATOM 601 CG PRO A 38 -5.344 3.129 -9.180 1.00 1.25 C ATOM 602 CD PRO A 38 -6.769 2.565 -9.304 1.00 0.98 C ATOM 0 HA PRO A 38 -5.842 2.550 -6.364 1.00 0.85 H new ATOM 0 HB2 PRO A 38 -5.699 5.054 -8.183 1.00 1.01 H new ATOM 0 HB3 PRO A 38 -4.342 4.164 -7.521 1.00 1.01 H new ATOM 0 HG2 PRO A 38 -5.067 3.680 -10.079 1.00 1.25 H new ATOM 0 HG3 PRO A 38 -4.618 2.324 -9.063 1.00 1.25 H new ATOM 0 HD2 PRO A 38 -7.389 3.150 -9.983 1.00 0.98 H new ATOM 0 HD3 PRO A 38 -6.779 1.538 -9.669 1.00 0.98 H new ATOM 610 N ASP A 39 -8.231 4.646 -6.438 1.00 0.96 N ATOM 611 CA ASP A 39 -8.958 5.573 -5.626 1.00 1.11 C ATOM 612 C ASP A 39 -9.595 4.927 -4.445 1.00 1.00 C ATOM 613 O ASP A 39 -9.813 5.465 -3.361 1.00 1.14 O ATOM 614 CB ASP A 39 -10.064 6.043 -6.587 1.00 1.39 C ATOM 615 CG ASP A 39 -9.561 6.972 -7.684 1.00 1.73 C ATOM 616 OD1 ASP A 39 -8.473 7.600 -7.597 1.00 2.23 O ATOM 617 OD2 ASP A 39 -10.150 7.046 -8.795 1.00 2.25 O ATOM 0 H ASP A 39 -8.777 4.235 -7.195 1.00 0.96 H new ATOM 0 HA ASP A 39 -8.314 6.355 -5.224 1.00 1.11 H new ATOM 0 HB2 ASP A 39 -10.530 5.171 -7.046 1.00 1.39 H new ATOM 0 HB3 ASP A 39 -10.838 6.555 -6.015 1.00 1.39 H new ATOM 622 N GLN A 40 -9.930 3.640 -4.649 1.00 0.87 N ATOM 623 CA GLN A 40 -10.570 2.848 -3.646 1.00 0.84 C ATOM 624 C GLN A 40 -9.677 2.200 -2.646 1.00 0.67 C ATOM 625 O GLN A 40 -10.117 1.248 -2.002 1.00 0.80 O ATOM 626 CB GLN A 40 -11.516 1.868 -4.359 1.00 0.95 C ATOM 627 CG GLN A 40 -12.810 2.415 -4.966 1.00 1.32 C ATOM 628 CD GLN A 40 -13.831 1.326 -5.261 1.00 1.48 C ATOM 629 OE1 GLN A 40 -14.004 0.845 -6.381 1.00 1.70 O ATOM 630 NE2 GLN A 40 -14.509 0.770 -4.222 1.00 2.02 N ATOM 0 H GLN A 40 -9.754 3.143 -5.522 1.00 0.87 H new ATOM 0 HA GLN A 40 -11.133 3.524 -3.002 1.00 0.84 H new ATOM 0 HB2 GLN A 40 -10.953 1.385 -5.158 1.00 0.95 H new ATOM 0 HB3 GLN A 40 -11.787 1.090 -3.645 1.00 0.95 H new ATOM 0 HG2 GLN A 40 -13.248 3.141 -4.281 1.00 1.32 H new ATOM 0 HG3 GLN A 40 -12.577 2.947 -5.888 1.00 1.32 H new ATOM 0 HE21 GLN A 40 -14.391 1.141 -3.279 1.00 2.02 H new ATOM 0 HE22 GLN A 40 -15.135 -0.018 -4.385 1.00 2.02 H new ATOM 639 N GLN A 41 -8.411 2.643 -2.536 1.00 0.56 N ATOM 640 CA GLN A 41 -7.419 2.081 -1.673 1.00 0.51 C ATOM 641 C GLN A 41 -6.841 3.147 -0.808 1.00 0.49 C ATOM 642 O GLN A 41 -6.450 4.203 -1.303 1.00 0.65 O ATOM 643 CB GLN A 41 -6.203 1.498 -2.413 1.00 0.67 C ATOM 644 CG GLN A 41 -6.536 0.476 -3.502 1.00 0.69 C ATOM 645 CD GLN A 41 -5.277 0.095 -4.268 1.00 0.56 C ATOM 646 OE1 GLN A 41 -4.236 -0.187 -3.677 1.00 0.66 O ATOM 647 NE2 GLN A 41 -5.421 -0.097 -5.606 1.00 0.61 N ATOM 0 H GLN A 41 -8.062 3.434 -3.077 1.00 0.56 H new ATOM 0 HA GLN A 41 -7.942 1.294 -1.130 1.00 0.51 H new ATOM 0 HB2 GLN A 41 -5.644 2.318 -2.864 1.00 0.67 H new ATOM 0 HB3 GLN A 41 -5.544 1.027 -1.683 1.00 0.67 H new ATOM 0 HG2 GLN A 41 -6.980 -0.412 -3.053 1.00 0.69 H new ATOM 0 HG3 GLN A 41 -7.275 0.891 -4.187 1.00 0.69 H new ATOM 0 HE21 GLN A 41 -6.298 0.148 -6.065 1.00 0.61 H new ATOM 0 HE22 GLN A 41 -4.652 -0.486 -6.151 1.00 0.61 H new ATOM 656 N ARG A 42 -6.768 2.956 0.520 1.00 0.47 N ATOM 657 CA ARG A 42 -6.039 3.715 1.489 1.00 0.55 C ATOM 658 C ARG A 42 -5.040 2.828 2.147 1.00 0.46 C ATOM 659 O ARG A 42 -5.294 1.681 2.513 1.00 0.52 O ATOM 660 CB ARG A 42 -6.895 4.380 2.580 1.00 0.73 C ATOM 661 CG ARG A 42 -6.359 4.948 3.896 1.00 1.04 C ATOM 662 CD ARG A 42 -7.444 5.469 4.839 1.00 1.28 C ATOM 663 NE ARG A 42 -8.141 6.627 4.212 1.00 1.69 N ATOM 664 CZ ARG A 42 -9.352 7.146 4.569 1.00 2.19 C ATOM 665 NH1 ARG A 42 -10.264 6.471 5.329 1.00 2.34 N ATOM 666 NH2 ARG A 42 -9.842 8.304 4.040 1.00 2.78 N ATOM 0 H ARG A 42 -7.274 2.187 0.960 1.00 0.47 H new ATOM 0 HA ARG A 42 -5.575 4.529 0.933 1.00 0.55 H new ATOM 0 HB2 ARG A 42 -7.417 5.202 2.090 1.00 0.73 H new ATOM 0 HB3 ARG A 42 -7.649 3.644 2.858 1.00 0.73 H new ATOM 0 HG2 ARG A 42 -5.789 4.173 4.408 1.00 1.04 H new ATOM 0 HG3 ARG A 42 -5.666 5.759 3.674 1.00 1.04 H new ATOM 0 HD2 ARG A 42 -8.160 4.677 5.058 1.00 1.28 H new ATOM 0 HD3 ARG A 42 -7.001 5.770 5.788 1.00 1.28 H new ATOM 0 HE ARG A 42 -7.663 7.080 3.433 1.00 1.69 H new ATOM 0 HH11 ARG A 42 -10.055 5.529 5.660 1.00 2.34 H new ATOM 0 HH12 ARG A 42 -11.154 6.909 5.566 1.00 2.34 H new ATOM 0 HH21 ARG A 42 -9.298 8.819 3.348 1.00 2.78 H new ATOM 0 HH22 ARG A 42 -10.753 8.655 4.336 1.00 2.78 H new ATOM 680 N LEU A 43 -3.820 3.382 2.266 1.00 0.46 N ATOM 681 CA LEU A 43 -2.736 2.699 2.902 1.00 0.42 C ATOM 682 C LEU A 43 -2.179 3.405 4.090 1.00 0.43 C ATOM 683 O LEU A 43 -1.893 4.599 4.033 1.00 0.55 O ATOM 684 CB LEU A 43 -1.537 2.490 1.962 1.00 0.55 C ATOM 685 CG LEU A 43 -1.936 1.596 0.775 1.00 0.65 C ATOM 686 CD1 LEU A 43 -0.962 1.909 -0.373 1.00 1.17 C ATOM 687 CD2 LEU A 43 -1.827 0.130 1.230 1.00 1.12 C ATOM 0 H LEU A 43 -3.583 4.311 1.918 1.00 0.46 H new ATOM 0 HA LEU A 43 -3.194 1.756 3.201 1.00 0.42 H new ATOM 0 HB2 LEU A 43 -1.181 3.453 1.597 1.00 0.55 H new ATOM 0 HB3 LEU A 43 -0.713 2.032 2.509 1.00 0.55 H new ATOM 0 HG LEU A 43 -2.956 1.774 0.436 1.00 0.65 H new ATOM 0 HD11 LEU A 43 -1.210 1.294 -1.238 1.00 1.17 H new ATOM 0 HD12 LEU A 43 -1.042 2.962 -0.641 1.00 1.17 H new ATOM 0 HD13 LEU A 43 0.058 1.692 -0.054 1.00 1.17 H new ATOM 0 HD21 LEU A 43 -2.105 -0.528 0.407 1.00 1.12 H new ATOM 0 HD22 LEU A 43 -0.802 -0.081 1.534 1.00 1.12 H new ATOM 0 HD23 LEU A 43 -2.497 -0.040 2.072 1.00 1.12 H new ATOM 699 N ILE A 44 -2.175 2.678 5.222 1.00 0.42 N ATOM 700 CA ILE A 44 -1.630 3.047 6.493 1.00 0.46 C ATOM 701 C ILE A 44 -0.327 2.326 6.475 1.00 0.42 C ATOM 702 O ILE A 44 -0.266 1.204 5.975 1.00 0.53 O ATOM 703 CB ILE A 44 -2.414 2.458 7.628 1.00 0.58 C ATOM 704 CG1 ILE A 44 -3.907 2.736 7.385 1.00 1.05 C ATOM 705 CG2 ILE A 44 -1.972 2.966 9.011 1.00 1.38 C ATOM 706 CD1 ILE A 44 -4.388 4.186 7.390 1.00 1.27 C ATOM 0 H ILE A 44 -2.592 1.747 5.248 1.00 0.42 H new ATOM 0 HA ILE A 44 -1.603 4.128 6.630 1.00 0.46 H new ATOM 0 HB ILE A 44 -2.223 1.385 7.647 1.00 0.58 H new ATOM 0 HG12 ILE A 44 -4.173 2.302 6.421 1.00 1.05 H new ATOM 0 HG13 ILE A 44 -4.473 2.196 8.144 1.00 1.05 H new ATOM 0 HG21 ILE A 44 -2.583 2.498 9.783 1.00 1.38 H new ATOM 0 HG22 ILE A 44 -0.924 2.713 9.174 1.00 1.38 H new ATOM 0 HG23 ILE A 44 -2.095 4.048 9.058 1.00 1.38 H new ATOM 0 HD11 ILE A 44 -5.462 4.214 7.205 1.00 1.27 H new ATOM 0 HD12 ILE A 44 -4.175 4.637 8.359 1.00 1.27 H new ATOM 0 HD13 ILE A 44 -3.871 4.744 6.609 1.00 1.27 H new ATOM 718 N PHE A 45 0.697 2.947 7.089 1.00 0.42 N ATOM 719 CA PHE A 45 1.879 2.177 7.316 1.00 0.46 C ATOM 720 C PHE A 45 2.259 2.618 8.687 1.00 0.68 C ATOM 721 O PHE A 45 2.299 3.839 8.836 1.00 1.50 O ATOM 722 CB PHE A 45 3.031 2.431 6.329 1.00 0.56 C ATOM 723 CG PHE A 45 4.379 1.972 6.766 1.00 0.64 C ATOM 724 CD1 PHE A 45 4.613 0.617 6.799 1.00 1.08 C ATOM 725 CD2 PHE A 45 5.354 2.860 7.154 1.00 1.19 C ATOM 726 CE1 PHE A 45 5.852 0.177 7.200 1.00 1.20 C ATOM 727 CE2 PHE A 45 6.530 2.367 7.668 1.00 1.33 C ATOM 728 CZ PHE A 45 6.846 1.029 7.621 1.00 1.02 C ATOM 0 H PHE A 45 0.713 3.915 7.409 1.00 0.42 H new ATOM 0 HA PHE A 45 1.691 1.111 7.188 1.00 0.46 H new ATOM 0 HB2 PHE A 45 2.790 1.940 5.386 1.00 0.56 H new ATOM 0 HB3 PHE A 45 3.081 3.501 6.128 1.00 0.56 H new ATOM 0 HD1 PHE A 45 3.842 -0.084 6.517 1.00 1.08 H new ATOM 0 HD2 PHE A 45 5.199 3.924 7.057 1.00 1.19 H new ATOM 0 HE1 PHE A 45 6.054 -0.884 7.184 1.00 1.20 H new ATOM 0 HE2 PHE A 45 7.229 3.053 8.124 1.00 1.33 H new ATOM 0 HZ PHE A 45 7.824 0.666 7.900 1.00 1.02 H new ATOM 738 N ALA A 46 2.396 1.673 9.634 1.00 0.81 N ATOM 739 CA ALA A 46 2.611 1.928 11.024 1.00 0.96 C ATOM 740 C ALA A 46 1.400 2.480 11.694 1.00 0.97 C ATOM 741 O ALA A 46 0.746 1.864 12.534 1.00 1.21 O ATOM 742 CB ALA A 46 3.852 2.819 11.204 1.00 1.20 C ATOM 0 H ALA A 46 2.354 0.677 9.417 1.00 0.81 H new ATOM 0 HA ALA A 46 2.804 0.978 11.523 1.00 0.96 H new ATOM 0 HB1 ALA A 46 4.012 3.011 12.265 1.00 1.20 H new ATOM 0 HB2 ALA A 46 4.725 2.314 10.791 1.00 1.20 H new ATOM 0 HB3 ALA A 46 3.700 3.765 10.684 1.00 1.20 H new ATOM 748 N GLY A 47 1.071 3.726 11.309 1.00 0.99 N ATOM 749 CA GLY A 47 -0.047 4.435 11.850 1.00 1.10 C ATOM 750 C GLY A 47 -0.523 5.585 11.031 1.00 1.03 C ATOM 751 O GLY A 47 -1.705 5.924 11.064 1.00 1.30 O ATOM 0 H GLY A 47 1.592 4.252 10.607 1.00 0.99 H new ATOM 0 HA2 GLY A 47 -0.873 3.735 11.980 1.00 1.10 H new ATOM 0 HA3 GLY A 47 0.220 4.801 12.841 1.00 1.10 H new ATOM 755 N LYS A 48 0.439 6.222 10.340 1.00 0.98 N ATOM 756 CA LYS A 48 0.128 7.311 9.467 1.00 1.05 C ATOM 757 C LYS A 48 -0.504 6.901 8.181 1.00 0.84 C ATOM 758 O LYS A 48 -0.278 5.785 7.717 1.00 0.81 O ATOM 759 CB LYS A 48 1.297 8.303 9.349 1.00 1.42 C ATOM 760 CG LYS A 48 2.457 7.841 8.465 1.00 1.61 C ATOM 761 CD LYS A 48 3.722 8.679 8.658 1.00 1.87 C ATOM 762 CE LYS A 48 4.469 8.550 9.987 1.00 2.22 C ATOM 763 NZ LYS A 48 5.852 9.073 10.043 1.00 2.55 N ATOM 0 H LYS A 48 1.430 5.984 10.385 1.00 0.98 H new ATOM 0 HA LYS A 48 -0.673 7.877 9.943 1.00 1.05 H new ATOM 0 HB2 LYS A 48 0.915 9.245 8.956 1.00 1.42 H new ATOM 0 HB3 LYS A 48 1.682 8.507 10.348 1.00 1.42 H new ATOM 0 HG2 LYS A 48 2.682 6.797 8.685 1.00 1.61 H new ATOM 0 HG3 LYS A 48 2.152 7.888 7.420 1.00 1.61 H new ATOM 0 HD2 LYS A 48 4.417 8.425 7.858 1.00 1.87 H new ATOM 0 HD3 LYS A 48 3.453 9.727 8.526 1.00 1.87 H new ATOM 0 HE2 LYS A 48 3.885 9.060 10.753 1.00 2.22 H new ATOM 0 HE3 LYS A 48 4.497 7.494 10.257 1.00 2.22 H new ATOM 0 HZ1 LYS A 48 6.241 8.923 10.996 1.00 2.55 H new ATOM 0 HZ2 LYS A 48 6.441 8.574 9.346 1.00 2.55 H new ATOM 0 HZ3 LYS A 48 5.847 10.090 9.827 1.00 2.55 H new ATOM 777 N GLN A 49 -1.338 7.777 7.593 1.00 0.84 N ATOM 778 CA GLN A 49 -2.010 7.733 6.330 1.00 0.80 C ATOM 779 C GLN A 49 -1.193 8.274 5.208 1.00 0.72 C ATOM 780 O GLN A 49 -0.904 9.464 5.088 1.00 0.83 O ATOM 781 CB GLN A 49 -3.381 8.419 6.451 1.00 1.03 C ATOM 782 CG GLN A 49 -4.296 8.034 5.286 1.00 1.67 C ATOM 783 CD GLN A 49 -5.698 8.533 5.607 1.00 1.92 C ATOM 784 OE1 GLN A 49 -6.413 7.919 6.398 1.00 2.24 O ATOM 785 NE2 GLN A 49 -6.042 9.730 5.063 1.00 2.48 N ATOM 0 H GLN A 49 -1.572 8.642 8.080 1.00 0.84 H new ATOM 0 HA GLN A 49 -2.168 6.686 6.071 1.00 0.80 H new ATOM 0 HB2 GLN A 49 -3.850 8.137 7.394 1.00 1.03 H new ATOM 0 HB3 GLN A 49 -3.249 9.501 6.471 1.00 1.03 H new ATOM 0 HG2 GLN A 49 -3.937 8.476 4.357 1.00 1.67 H new ATOM 0 HG3 GLN A 49 -4.299 6.953 5.144 1.00 1.67 H new ATOM 0 HE21 GLN A 49 -5.409 10.195 4.412 1.00 2.48 H new ATOM 0 HE22 GLN A 49 -6.933 10.164 5.306 1.00 2.48 H new ATOM 794 N LEU A 50 -0.662 7.383 4.352 1.00 0.69 N ATOM 795 CA LEU A 50 0.431 7.682 3.480 1.00 0.66 C ATOM 796 C LEU A 50 -0.001 8.682 2.465 1.00 0.72 C ATOM 797 O LEU A 50 -1.184 8.725 2.133 1.00 0.90 O ATOM 798 CB LEU A 50 1.144 6.453 2.892 1.00 0.65 C ATOM 799 CG LEU A 50 1.627 5.452 3.955 1.00 0.64 C ATOM 800 CD1 LEU A 50 2.344 4.295 3.237 1.00 0.77 C ATOM 801 CD2 LEU A 50 2.613 6.079 4.955 1.00 0.74 C ATOM 0 H LEU A 50 -1.003 6.426 4.264 1.00 0.69 H new ATOM 0 HA LEU A 50 1.219 8.131 4.085 1.00 0.66 H new ATOM 0 HB2 LEU A 50 0.466 5.944 2.207 1.00 0.65 H new ATOM 0 HB3 LEU A 50 1.999 6.787 2.304 1.00 0.65 H new ATOM 0 HG LEU A 50 0.754 5.114 4.514 1.00 0.64 H new ATOM 0 HD11 LEU A 50 2.695 3.572 3.973 1.00 0.77 H new ATOM 0 HD12 LEU A 50 1.651 3.807 2.551 1.00 0.77 H new ATOM 0 HD13 LEU A 50 3.194 4.685 2.677 1.00 0.77 H new ATOM 0 HD21 LEU A 50 2.921 5.328 5.682 1.00 0.74 H new ATOM 0 HD22 LEU A 50 3.489 6.447 4.420 1.00 0.74 H new ATOM 0 HD23 LEU A 50 2.129 6.908 5.472 1.00 0.74 H new ATOM 813 N GLU A 51 0.901 9.443 1.819 1.00 0.70 N ATOM 814 CA GLU A 51 0.655 10.293 0.695 1.00 0.76 C ATOM 815 C GLU A 51 0.882 9.516 -0.555 1.00 0.77 C ATOM 816 O GLU A 51 1.537 8.478 -0.628 1.00 1.23 O ATOM 817 CB GLU A 51 1.635 11.478 0.627 1.00 0.88 C ATOM 818 CG GLU A 51 1.164 12.573 1.587 1.00 1.35 C ATOM 819 CD GLU A 51 2.113 13.753 1.738 1.00 1.46 C ATOM 820 OE1 GLU A 51 2.652 14.250 0.714 1.00 1.89 O ATOM 821 OE2 GLU A 51 2.525 13.960 2.910 1.00 1.94 O ATOM 0 H GLU A 51 1.879 9.464 2.107 1.00 0.70 H new ATOM 0 HA GLU A 51 -0.366 10.661 0.799 1.00 0.76 H new ATOM 0 HB2 GLU A 51 2.640 11.151 0.894 1.00 0.88 H new ATOM 0 HB3 GLU A 51 1.686 11.866 -0.390 1.00 0.88 H new ATOM 0 HG2 GLU A 51 0.199 12.945 1.243 1.00 1.35 H new ATOM 0 HG3 GLU A 51 1.003 12.129 2.569 1.00 1.35 H new ATOM 828 N ASP A 52 0.240 9.972 -1.645 1.00 0.66 N ATOM 829 CA ASP A 52 0.373 9.260 -2.878 1.00 0.65 C ATOM 830 C ASP A 52 1.690 9.445 -3.551 1.00 0.60 C ATOM 831 O ASP A 52 2.478 8.502 -3.610 1.00 0.62 O ATOM 832 CB ASP A 52 -0.740 9.482 -3.917 1.00 0.81 C ATOM 833 CG ASP A 52 -2.132 9.071 -3.459 1.00 0.95 C ATOM 834 OD1 ASP A 52 -2.287 7.990 -2.831 1.00 1.56 O ATOM 835 OD2 ASP A 52 -3.138 9.781 -3.727 1.00 1.44 O ATOM 0 H ASP A 52 -0.351 10.803 -1.676 1.00 0.66 H new ATOM 0 HA ASP A 52 0.283 8.233 -2.524 1.00 0.65 H new ATOM 0 HB2 ASP A 52 -0.759 10.538 -4.188 1.00 0.81 H new ATOM 0 HB3 ASP A 52 -0.491 8.925 -4.820 1.00 0.81 H new ATOM 840 N GLY A 53 2.082 10.629 -4.053 1.00 0.68 N ATOM 841 CA GLY A 53 3.395 10.974 -4.501 1.00 0.73 C ATOM 842 C GLY A 53 4.400 11.180 -3.420 1.00 0.72 C ATOM 843 O GLY A 53 5.180 12.131 -3.482 1.00 0.97 O ATOM 0 H GLY A 53 1.428 11.405 -4.153 1.00 0.68 H new ATOM 0 HA2 GLY A 53 3.754 10.187 -5.164 1.00 0.73 H new ATOM 0 HA3 GLY A 53 3.331 11.886 -5.095 1.00 0.73 H new ATOM 847 N ARG A 54 4.540 10.248 -2.461 1.00 0.64 N ATOM 848 CA ARG A 54 5.760 10.223 -1.716 1.00 0.63 C ATOM 849 C ARG A 54 6.344 8.863 -1.884 1.00 0.59 C ATOM 850 O ARG A 54 5.674 7.894 -2.239 1.00 0.62 O ATOM 851 CB ARG A 54 5.355 10.505 -0.259 1.00 0.69 C ATOM 852 CG ARG A 54 4.870 11.933 -0.001 1.00 0.82 C ATOM 853 CD ARG A 54 5.926 13.014 -0.235 1.00 1.18 C ATOM 854 NE ARG A 54 5.340 14.373 -0.064 1.00 1.50 N ATOM 855 CZ ARG A 54 6.108 15.502 -0.061 1.00 2.00 C ATOM 856 NH1 ARG A 54 7.368 15.420 -0.579 1.00 2.48 N ATOM 857 NH2 ARG A 54 5.589 16.729 0.236 1.00 2.49 N ATOM 0 H ARG A 54 3.847 9.544 -2.209 1.00 0.64 H new ATOM 0 HA ARG A 54 6.503 10.953 -2.037 1.00 0.63 H new ATOM 0 HB2 ARG A 54 4.566 9.809 0.027 1.00 0.69 H new ATOM 0 HB3 ARG A 54 6.208 10.302 0.388 1.00 0.69 H new ATOM 0 HG2 ARG A 54 4.014 12.134 -0.645 1.00 0.82 H new ATOM 0 HG3 ARG A 54 4.518 12.003 1.028 1.00 0.82 H new ATOM 0 HD2 ARG A 54 6.752 12.879 0.463 1.00 1.18 H new ATOM 0 HD3 ARG A 54 6.338 12.915 -1.239 1.00 1.18 H new ATOM 0 HE ARG A 54 4.331 14.463 0.055 1.00 1.50 H new ATOM 0 HH11 ARG A 54 7.709 14.534 -0.953 1.00 2.48 H new ATOM 0 HH12 ARG A 54 7.969 16.244 -0.592 1.00 2.48 H new ATOM 0 HH21 ARG A 54 4.599 16.822 0.465 1.00 2.49 H new ATOM 0 HH22 ARG A 54 6.191 17.553 0.229 1.00 2.49 H new ATOM 871 N THR A 55 7.656 8.708 -1.628 1.00 0.63 N ATOM 872 CA THR A 55 8.225 7.398 -1.700 1.00 0.61 C ATOM 873 C THR A 55 8.087 6.625 -0.435 1.00 0.59 C ATOM 874 O THR A 55 7.891 7.160 0.656 1.00 0.64 O ATOM 875 CB THR A 55 9.653 7.427 -2.159 1.00 0.68 C ATOM 876 OG1 THR A 55 10.526 8.023 -1.211 1.00 0.75 O ATOM 877 CG2 THR A 55 9.768 8.244 -3.458 1.00 0.76 C ATOM 0 H THR A 55 8.302 9.458 -1.380 1.00 0.63 H new ATOM 0 HA THR A 55 7.640 6.870 -2.453 1.00 0.61 H new ATOM 0 HB THR A 55 9.946 6.387 -2.304 1.00 0.68 H new ATOM 0 HG1 THR A 55 11.274 7.417 -1.029 1.00 0.75 H new ATOM 0 HG21 THR A 55 10.807 8.261 -3.786 1.00 0.76 H new ATOM 0 HG22 THR A 55 9.151 7.787 -4.231 1.00 0.76 H new ATOM 0 HG23 THR A 55 9.427 9.264 -3.278 1.00 0.76 H new ATOM 885 N LEU A 56 8.413 5.330 -0.590 1.00 0.58 N ATOM 886 CA LEU A 56 8.570 4.337 0.427 1.00 0.59 C ATOM 887 C LEU A 56 9.712 4.558 1.358 1.00 0.64 C ATOM 888 O LEU A 56 9.616 4.454 2.580 1.00 0.70 O ATOM 889 CB LEU A 56 8.812 2.984 -0.263 1.00 0.60 C ATOM 890 CG LEU A 56 7.606 2.554 -1.116 1.00 0.63 C ATOM 891 CD1 LEU A 56 8.054 1.548 -2.189 1.00 1.05 C ATOM 892 CD2 LEU A 56 6.546 1.867 -0.237 1.00 1.03 C ATOM 0 H LEU A 56 8.583 4.943 -1.518 1.00 0.58 H new ATOM 0 HA LEU A 56 7.660 4.378 1.025 1.00 0.59 H new ATOM 0 HB2 LEU A 56 9.698 3.051 -0.894 1.00 0.60 H new ATOM 0 HB3 LEU A 56 9.014 2.223 0.490 1.00 0.60 H new ATOM 0 HG LEU A 56 7.186 3.446 -1.581 1.00 0.63 H new ATOM 0 HD11 LEU A 56 7.194 1.249 -2.789 1.00 1.05 H new ATOM 0 HD12 LEU A 56 8.802 2.011 -2.833 1.00 1.05 H new ATOM 0 HD13 LEU A 56 8.484 0.670 -1.707 1.00 1.05 H new ATOM 0 HD21 LEU A 56 5.699 1.569 -0.855 1.00 1.03 H new ATOM 0 HD22 LEU A 56 6.980 0.985 0.234 1.00 1.03 H new ATOM 0 HD23 LEU A 56 6.207 2.560 0.533 1.00 1.03 H new ATOM 904 N SER A 57 10.811 5.144 0.850 1.00 0.68 N ATOM 905 CA SER A 57 11.974 5.511 1.597 1.00 0.75 C ATOM 906 C SER A 57 11.781 6.657 2.531 1.00 0.76 C ATOM 907 O SER A 57 12.352 6.633 3.621 1.00 0.84 O ATOM 908 CB SER A 57 13.152 5.773 0.644 1.00 0.84 C ATOM 909 OG SER A 57 12.880 6.867 -0.219 1.00 1.19 O ATOM 0 H SER A 57 10.892 5.375 -0.140 1.00 0.68 H new ATOM 0 HA SER A 57 12.194 4.659 2.241 1.00 0.75 H new ATOM 0 HB2 SER A 57 14.053 5.978 1.223 1.00 0.84 H new ATOM 0 HB3 SER A 57 13.350 4.880 0.052 1.00 0.84 H new ATOM 0 HG SER A 57 13.645 7.013 -0.813 1.00 1.19 H new ATOM 915 N ASP A 58 10.929 7.650 2.220 1.00 0.75 N ATOM 916 CA ASP A 58 10.611 8.768 3.052 1.00 0.78 C ATOM 917 C ASP A 58 9.851 8.442 4.292 1.00 0.77 C ATOM 918 O ASP A 58 10.044 9.088 5.320 1.00 0.86 O ATOM 919 CB ASP A 58 9.885 9.890 2.289 1.00 0.83 C ATOM 920 CG ASP A 58 10.023 11.200 3.049 1.00 1.23 C ATOM 921 OD1 ASP A 58 11.134 11.787 3.141 1.00 1.86 O ATOM 922 OD2 ASP A 58 8.963 11.761 3.438 1.00 1.90 O ATOM 0 H ASP A 58 10.431 7.672 1.330 1.00 0.75 H new ATOM 0 HA ASP A 58 11.593 9.119 3.370 1.00 0.78 H new ATOM 0 HB2 ASP A 58 10.305 9.993 1.288 1.00 0.83 H new ATOM 0 HB3 ASP A 58 8.831 9.638 2.168 1.00 0.83 H new ATOM 927 N TYR A 59 9.057 7.356 4.305 1.00 0.72 N ATOM 928 CA TYR A 59 8.431 6.806 5.467 1.00 0.73 C ATOM 929 C TYR A 59 9.201 5.788 6.234 1.00 0.76 C ATOM 930 O TYR A 59 8.839 5.464 7.365 1.00 0.89 O ATOM 931 CB TYR A 59 7.052 6.204 5.144 1.00 0.73 C ATOM 932 CG TYR A 59 6.111 7.215 4.588 1.00 0.67 C ATOM 933 CD1 TYR A 59 5.665 8.313 5.286 1.00 0.74 C ATOM 934 CD2 TYR A 59 5.609 7.061 3.317 1.00 0.67 C ATOM 935 CE1 TYR A 59 4.821 9.243 4.728 1.00 0.77 C ATOM 936 CE2 TYR A 59 4.814 8.005 2.712 1.00 0.70 C ATOM 937 CZ TYR A 59 4.282 9.010 3.485 1.00 0.74 C ATOM 938 OH TYR A 59 3.492 10.077 3.008 1.00 0.86 O ATOM 0 H TYR A 59 8.840 6.833 3.456 1.00 0.72 H new ATOM 0 HA TYR A 59 8.356 7.682 6.111 1.00 0.73 H new ATOM 0 HB2 TYR A 59 7.172 5.390 4.429 1.00 0.73 H new ATOM 0 HB3 TYR A 59 6.625 5.773 6.049 1.00 0.73 H new ATOM 0 HD1 TYR A 59 5.989 8.449 6.307 1.00 0.74 H new ATOM 0 HD2 TYR A 59 5.850 6.161 2.771 1.00 0.67 H new ATOM 0 HE1 TYR A 59 4.583 10.151 5.262 1.00 0.77 H new ATOM 0 HE2 TYR A 59 4.612 7.958 1.652 1.00 0.70 H new ATOM 0 HH TYR A 59 3.829 10.922 3.372 1.00 0.86 H new ATOM 948 N ASN A 60 10.269 5.248 5.619 1.00 0.74 N ATOM 949 CA ASN A 60 11.083 4.184 6.120 1.00 0.79 C ATOM 950 C ASN A 60 10.561 2.790 6.070 1.00 0.75 C ATOM 951 O ASN A 60 10.764 1.972 6.966 1.00 0.86 O ATOM 952 CB ASN A 60 11.732 4.472 7.484 1.00 0.95 C ATOM 953 CG ASN A 60 12.521 5.773 7.530 1.00 1.25 C ATOM 954 OD1 ASN A 60 12.300 6.629 8.386 1.00 1.84 O ATOM 955 ND2 ASN A 60 13.355 6.048 6.491 1.00 1.83 N ATOM 0 H ASN A 60 10.585 5.579 4.707 1.00 0.74 H new ATOM 0 HA ASN A 60 11.849 4.191 5.345 1.00 0.79 H new ATOM 0 HB2 ASN A 60 10.953 4.504 8.246 1.00 0.95 H new ATOM 0 HB3 ASN A 60 12.396 3.647 7.741 1.00 0.95 H new ATOM 0 HD21 ASN A 60 13.798 6.964 6.421 1.00 1.83 H new ATOM 0 HD22 ASN A 60 13.538 5.338 5.782 1.00 1.83 H new ATOM 962 N ILE A 61 9.988 2.408 4.915 1.00 0.67 N ATOM 963 CA ILE A 61 9.526 1.118 4.504 1.00 0.65 C ATOM 964 C ILE A 61 10.653 0.438 3.805 1.00 0.66 C ATOM 965 O ILE A 61 11.162 0.931 2.800 1.00 0.75 O ATOM 966 CB ILE A 61 8.318 1.251 3.627 1.00 0.63 C ATOM 967 CG1 ILE A 61 7.174 1.963 4.370 1.00 0.70 C ATOM 968 CG2 ILE A 61 7.895 -0.096 3.016 1.00 0.72 C ATOM 969 CD1 ILE A 61 6.305 2.769 3.406 1.00 0.82 C ATOM 0 H ILE A 61 9.830 3.095 4.178 1.00 0.67 H new ATOM 0 HA ILE A 61 9.220 0.520 5.362 1.00 0.65 H new ATOM 0 HB ILE A 61 8.586 1.884 2.781 1.00 0.63 H new ATOM 0 HG12 ILE A 61 6.560 1.227 4.888 1.00 0.70 H new ATOM 0 HG13 ILE A 61 7.588 2.625 5.131 1.00 0.70 H new ATOM 0 HG21 ILE A 61 7.016 0.049 2.388 1.00 0.72 H new ATOM 0 HG22 ILE A 61 8.710 -0.494 2.412 1.00 0.72 H new ATOM 0 HG23 ILE A 61 7.659 -0.799 3.814 1.00 0.72 H new ATOM 0 HD11 ILE A 61 5.506 3.260 3.961 1.00 0.82 H new ATOM 0 HD12 ILE A 61 6.916 3.521 2.907 1.00 0.82 H new ATOM 0 HD13 ILE A 61 5.872 2.101 2.661 1.00 0.82 H new ATOM 981 N GLN A 62 11.226 -0.571 4.484 1.00 0.67 N ATOM 982 CA GLN A 62 12.309 -1.391 4.037 1.00 0.70 C ATOM 983 C GLN A 62 11.748 -2.676 3.534 1.00 0.62 C ATOM 984 O GLN A 62 10.540 -2.863 3.392 1.00 0.64 O ATOM 985 CB GLN A 62 13.268 -1.740 5.187 1.00 0.85 C ATOM 986 CG GLN A 62 13.698 -0.567 6.070 1.00 1.27 C ATOM 987 CD GLN A 62 15.073 -0.060 5.663 1.00 1.57 C ATOM 988 OE1 GLN A 62 15.629 -0.342 4.603 1.00 2.08 O ATOM 989 NE2 GLN A 62 15.631 0.818 6.540 1.00 2.16 N ATOM 0 H GLN A 62 10.907 -0.833 5.417 1.00 0.67 H new ATOM 0 HA GLN A 62 12.852 -0.842 3.268 1.00 0.70 H new ATOM 0 HB2 GLN A 62 12.792 -2.491 5.818 1.00 0.85 H new ATOM 0 HB3 GLN A 62 14.161 -2.199 4.764 1.00 0.85 H new ATOM 0 HG2 GLN A 62 12.970 0.240 5.990 1.00 1.27 H new ATOM 0 HG3 GLN A 62 13.715 -0.879 7.114 1.00 1.27 H new ATOM 0 HE21 GLN A 62 15.154 1.039 7.414 1.00 2.16 H new ATOM 0 HE22 GLN A 62 16.527 1.256 6.323 1.00 2.16 H new ATOM 998 N LYS A 63 12.581 -3.714 3.346 1.00 0.64 N ATOM 999 CA LYS A 63 12.157 -5.046 3.049 1.00 0.62 C ATOM 1000 C LYS A 63 11.221 -5.643 4.044 1.00 0.59 C ATOM 1001 O LYS A 63 11.334 -5.395 5.243 1.00 0.66 O ATOM 1002 CB LYS A 63 13.357 -5.957 2.739 1.00 0.74 C ATOM 1003 CG LYS A 63 14.339 -6.274 3.868 1.00 0.89 C ATOM 1004 CD LYS A 63 15.352 -7.299 3.356 1.00 1.11 C ATOM 1005 CE LYS A 63 14.958 -8.777 3.376 1.00 1.47 C ATOM 1006 NZ LYS A 63 14.887 -9.288 4.763 1.00 2.12 N ATOM 0 H LYS A 63 13.595 -3.621 3.404 1.00 0.64 H new ATOM 0 HA LYS A 63 11.554 -4.965 2.145 1.00 0.62 H new ATOM 0 HB2 LYS A 63 12.968 -6.903 2.362 1.00 0.74 H new ATOM 0 HB3 LYS A 63 13.921 -5.498 1.927 1.00 0.74 H new ATOM 0 HG2 LYS A 63 14.849 -5.367 4.192 1.00 0.89 H new ATOM 0 HG3 LYS A 63 13.807 -6.667 4.734 1.00 0.89 H new ATOM 0 HD2 LYS A 63 15.602 -7.035 2.328 1.00 1.11 H new ATOM 0 HD3 LYS A 63 16.263 -7.189 3.944 1.00 1.11 H new ATOM 0 HE2 LYS A 63 13.992 -8.906 2.887 1.00 1.47 H new ATOM 0 HE3 LYS A 63 15.684 -9.358 2.807 1.00 1.47 H new ATOM 0 HZ1 LYS A 63 14.079 -9.936 4.853 1.00 2.12 H new ATOM 0 HZ2 LYS A 63 15.765 -9.796 4.991 1.00 2.12 H new ATOM 0 HZ3 LYS A 63 14.767 -8.491 5.421 1.00 2.12 H new ATOM 1020 N GLU A 64 10.254 -6.458 3.585 1.00 0.57 N ATOM 1021 CA GLU A 64 9.361 -7.267 4.354 1.00 0.58 C ATOM 1022 C GLU A 64 8.358 -6.510 5.155 1.00 0.56 C ATOM 1023 O GLU A 64 7.741 -6.953 6.122 1.00 0.70 O ATOM 1024 CB GLU A 64 10.112 -8.319 5.187 1.00 0.72 C ATOM 1025 CG GLU A 64 10.898 -9.314 4.332 1.00 0.96 C ATOM 1026 CD GLU A 64 11.479 -10.502 5.086 1.00 1.18 C ATOM 1027 OE1 GLU A 64 10.891 -10.805 6.158 1.00 1.69 O ATOM 1028 OE2 GLU A 64 12.477 -11.112 4.616 1.00 1.71 O ATOM 0 H GLU A 64 10.084 -6.558 2.584 1.00 0.57 H new ATOM 0 HA GLU A 64 8.761 -7.799 3.616 1.00 0.58 H new ATOM 0 HB2 GLU A 64 10.797 -7.813 5.867 1.00 0.72 H new ATOM 0 HB3 GLU A 64 9.397 -8.864 5.803 1.00 0.72 H new ATOM 0 HG2 GLU A 64 10.243 -9.689 3.545 1.00 0.96 H new ATOM 0 HG3 GLU A 64 11.713 -8.782 3.841 1.00 0.96 H new ATOM 1035 N SER A 65 8.223 -5.244 4.718 1.00 0.51 N ATOM 1036 CA SER A 65 7.460 -4.350 5.531 1.00 0.51 C ATOM 1037 C SER A 65 6.000 -4.535 5.300 1.00 0.43 C ATOM 1038 O SER A 65 5.452 -4.614 4.202 1.00 0.50 O ATOM 1039 CB SER A 65 7.798 -2.880 5.225 1.00 0.65 C ATOM 1040 OG SER A 65 9.163 -2.657 5.544 1.00 1.04 O ATOM 0 H SER A 65 8.614 -4.858 3.859 1.00 0.51 H new ATOM 0 HA SER A 65 7.714 -4.580 6.566 1.00 0.51 H new ATOM 0 HB2 SER A 65 7.614 -2.660 4.174 1.00 0.65 H new ATOM 0 HB3 SER A 65 7.159 -2.215 5.807 1.00 0.65 H new ATOM 0 HG SER A 65 9.731 -3.090 4.873 1.00 1.04 H new ATOM 1046 N THR A 66 5.282 -4.651 6.433 1.00 0.45 N ATOM 1047 CA THR A 66 3.856 -4.756 6.410 1.00 0.45 C ATOM 1048 C THR A 66 3.129 -3.464 6.253 1.00 0.43 C ATOM 1049 O THR A 66 3.028 -2.737 7.239 1.00 0.58 O ATOM 1050 CB THR A 66 3.300 -5.310 7.688 1.00 0.61 C ATOM 1051 OG1 THR A 66 3.817 -6.618 7.883 1.00 0.79 O ATOM 1052 CG2 THR A 66 1.801 -5.618 7.537 1.00 0.78 C ATOM 0 H THR A 66 5.691 -4.672 7.367 1.00 0.45 H new ATOM 0 HA THR A 66 3.699 -5.402 5.546 1.00 0.45 H new ATOM 0 HB THR A 66 3.531 -4.587 8.470 1.00 0.61 H new ATOM 0 HG1 THR A 66 3.461 -6.989 8.717 1.00 0.79 H new ATOM 0 HG21 THR A 66 1.416 -6.019 8.474 1.00 0.78 H new ATOM 0 HG22 THR A 66 1.265 -4.703 7.286 1.00 0.78 H new ATOM 0 HG23 THR A 66 1.658 -6.351 6.743 1.00 0.78 H new ATOM 1060 N LEU A 67 2.470 -3.187 5.113 1.00 0.38 N ATOM 1061 CA LEU A 67 1.605 -2.084 4.831 1.00 0.38 C ATOM 1062 C LEU A 67 0.215 -2.603 4.964 1.00 0.37 C ATOM 1063 O LEU A 67 -0.140 -3.706 4.551 1.00 0.50 O ATOM 1064 CB LEU A 67 1.799 -1.484 3.428 1.00 0.46 C ATOM 1065 CG LEU A 67 3.048 -0.603 3.249 1.00 0.65 C ATOM 1066 CD1 LEU A 67 4.244 -1.471 2.826 1.00 1.40 C ATOM 1067 CD2 LEU A 67 2.729 0.543 2.274 1.00 1.31 C ATOM 0 H LEU A 67 2.555 -3.804 4.305 1.00 0.38 H new ATOM 0 HA LEU A 67 1.829 -1.274 5.525 1.00 0.38 H new ATOM 0 HB2 LEU A 67 1.845 -2.300 2.707 1.00 0.46 H new ATOM 0 HB3 LEU A 67 0.919 -0.890 3.181 1.00 0.46 H new ATOM 0 HG LEU A 67 3.335 -0.137 4.192 1.00 0.65 H new ATOM 0 HD11 LEU A 67 5.125 -0.841 2.701 1.00 1.40 H new ATOM 0 HD12 LEU A 67 4.440 -2.220 3.593 1.00 1.40 H new ATOM 0 HD13 LEU A 67 4.017 -1.968 1.883 1.00 1.40 H new ATOM 0 HD21 LEU A 67 3.613 1.168 2.146 1.00 1.31 H new ATOM 0 HD22 LEU A 67 2.435 0.129 1.310 1.00 1.31 H new ATOM 0 HD23 LEU A 67 1.913 1.145 2.675 1.00 1.31 H new ATOM 1079 N HIS A 68 -0.715 -1.675 5.255 1.00 0.35 N ATOM 1080 CA HIS A 68 -2.070 -1.954 5.616 1.00 0.37 C ATOM 1081 C HIS A 68 -3.052 -1.366 4.663 1.00 0.35 C ATOM 1082 O HIS A 68 -3.215 -0.147 4.634 1.00 0.48 O ATOM 1083 CB HIS A 68 -2.443 -1.396 7.000 1.00 0.49 C ATOM 1084 CG HIS A 68 -1.715 -2.054 8.135 1.00 0.75 C ATOM 1085 ND1 HIS A 68 -0.379 -1.936 8.461 1.00 1.35 N ATOM 1086 CD2 HIS A 68 -2.261 -2.896 9.053 1.00 1.48 C ATOM 1087 CE1 HIS A 68 -0.208 -2.620 9.624 1.00 1.41 C ATOM 1088 NE2 HIS A 68 -1.315 -3.235 9.998 1.00 1.51 N ATOM 0 H HIS A 68 -0.509 -0.676 5.237 1.00 0.35 H new ATOM 0 HA HIS A 68 -2.122 -3.043 5.608 1.00 0.37 H new ATOM 0 HB2 HIS A 68 -2.234 -0.326 7.018 1.00 0.49 H new ATOM 0 HB3 HIS A 68 -3.516 -1.514 7.152 1.00 0.49 H new ATOM 0 HD2 HIS A 68 -3.282 -3.247 9.044 1.00 1.48 H new ATOM 0 HE1 HIS A 68 0.720 -2.656 10.175 1.00 1.41 H new ATOM 0 HE2 HIS A 68 -1.443 -3.834 10.813 1.00 1.51 H new ATOM 1096 N LEU A 69 -3.706 -2.252 3.893 1.00 0.36 N ATOM 1097 CA LEU A 69 -4.570 -1.866 2.821 1.00 0.38 C ATOM 1098 C LEU A 69 -5.994 -1.763 3.250 1.00 0.41 C ATOM 1099 O LEU A 69 -6.654 -2.765 3.517 1.00 0.56 O ATOM 1100 CB LEU A 69 -4.420 -2.773 1.587 1.00 0.48 C ATOM 1101 CG LEU A 69 -5.342 -2.450 0.398 1.00 0.56 C ATOM 1102 CD1 LEU A 69 -5.294 -0.977 -0.037 1.00 1.01 C ATOM 1103 CD2 LEU A 69 -5.034 -3.430 -0.746 1.00 1.14 C ATOM 0 H LEU A 69 -3.633 -3.262 4.018 1.00 0.36 H new ATOM 0 HA LEU A 69 -4.250 -0.868 2.523 1.00 0.38 H new ATOM 0 HB2 LEU A 69 -3.386 -2.720 1.245 1.00 0.48 H new ATOM 0 HB3 LEU A 69 -4.602 -3.803 1.893 1.00 0.48 H new ATOM 0 HG LEU A 69 -6.376 -2.589 0.715 1.00 0.56 H new ATOM 0 HD11 LEU A 69 -5.969 -0.824 -0.879 1.00 1.01 H new ATOM 0 HD12 LEU A 69 -5.601 -0.342 0.794 1.00 1.01 H new ATOM 0 HD13 LEU A 69 -4.278 -0.718 -0.335 1.00 1.01 H new ATOM 0 HD21 LEU A 69 -5.681 -3.212 -1.596 1.00 1.14 H new ATOM 0 HD22 LEU A 69 -3.992 -3.323 -1.046 1.00 1.14 H new ATOM 0 HD23 LEU A 69 -5.211 -4.451 -0.408 1.00 1.14 H new ATOM 1115 N VAL A 70 -6.561 -0.544 3.270 1.00 0.45 N ATOM 1116 CA VAL A 70 -7.902 -0.204 3.634 1.00 0.56 C ATOM 1117 C VAL A 70 -8.718 0.053 2.415 1.00 0.55 C ATOM 1118 O VAL A 70 -8.382 0.819 1.514 1.00 0.58 O ATOM 1119 CB VAL A 70 -8.028 0.987 4.538 1.00 0.77 C ATOM 1120 CG1 VAL A 70 -9.411 1.088 5.202 1.00 1.23 C ATOM 1121 CG2 VAL A 70 -7.003 0.936 5.683 1.00 0.97 C ATOM 0 H VAL A 70 -6.026 0.283 3.005 1.00 0.45 H new ATOM 0 HA VAL A 70 -8.264 -1.068 4.192 1.00 0.56 H new ATOM 0 HB VAL A 70 -7.860 1.847 3.890 1.00 0.77 H new ATOM 0 HG11 VAL A 70 -9.443 1.968 5.844 1.00 1.23 H new ATOM 0 HG12 VAL A 70 -10.179 1.172 4.433 1.00 1.23 H new ATOM 0 HG13 VAL A 70 -9.593 0.196 5.801 1.00 1.23 H new ATOM 0 HG21 VAL A 70 -7.123 1.814 6.318 1.00 0.97 H new ATOM 0 HG22 VAL A 70 -7.164 0.035 6.275 1.00 0.97 H new ATOM 0 HG23 VAL A 70 -5.995 0.923 5.269 1.00 0.97 H new ATOM 1131 N LEU A 71 -9.861 -0.638 2.254 1.00 0.73 N ATOM 1132 CA LEU A 71 -10.625 -0.503 1.053 1.00 0.84 C ATOM 1133 C LEU A 71 -11.561 0.636 1.269 1.00 0.85 C ATOM 1134 O LEU A 71 -12.190 0.788 2.314 1.00 1.03 O ATOM 1135 CB LEU A 71 -11.333 -1.852 0.843 1.00 1.26 C ATOM 1136 CG LEU A 71 -12.068 -2.096 -0.486 1.00 1.86 C ATOM 1137 CD1 LEU A 71 -11.088 -2.189 -1.668 1.00 1.95 C ATOM 1138 CD2 LEU A 71 -12.903 -3.387 -0.466 1.00 2.78 C ATOM 0 H LEU A 71 -10.251 -1.280 2.943 1.00 0.73 H new ATOM 0 HA LEU A 71 -10.041 -0.285 0.159 1.00 0.84 H new ATOM 0 HB2 LEU A 71 -10.588 -2.639 0.959 1.00 1.26 H new ATOM 0 HB3 LEU A 71 -12.056 -1.976 1.649 1.00 1.26 H new ATOM 0 HG LEU A 71 -12.729 -1.239 -0.612 1.00 1.86 H new ATOM 0 HD11 LEU A 71 -11.644 -2.362 -2.589 1.00 1.95 H new ATOM 0 HD12 LEU A 71 -10.529 -1.257 -1.751 1.00 1.95 H new ATOM 0 HD13 LEU A 71 -10.395 -3.014 -1.502 1.00 1.95 H new ATOM 0 HD21 LEU A 71 -13.401 -3.513 -1.427 1.00 2.78 H new ATOM 0 HD22 LEU A 71 -12.250 -4.240 -0.282 1.00 2.78 H new ATOM 0 HD23 LEU A 71 -13.650 -3.325 0.325 1.00 2.78 H new ATOM 1150 N ARG A 72 -11.780 1.524 0.283 1.00 0.92 N ATOM 1151 CA ARG A 72 -12.638 2.666 0.338 1.00 1.10 C ATOM 1152 C ARG A 72 -13.834 2.320 -0.480 1.00 1.35 C ATOM 1153 O ARG A 72 -13.745 2.207 -1.702 1.00 1.56 O ATOM 1154 CB ARG A 72 -11.842 3.913 -0.083 1.00 1.34 C ATOM 1155 CG ARG A 72 -10.806 4.426 0.920 1.00 1.65 C ATOM 1156 CD ARG A 72 -10.115 5.710 0.458 1.00 1.99 C ATOM 1157 NE ARG A 72 -11.127 6.781 0.681 1.00 2.54 N ATOM 1158 CZ ARG A 72 -10.918 8.072 0.290 1.00 2.98 C ATOM 1159 NH1 ARG A 72 -9.729 8.512 -0.217 1.00 2.89 N ATOM 1160 NH2 ARG A 72 -11.952 8.954 0.418 1.00 3.75 N ATOM 0 H ARG A 72 -11.320 1.435 -0.623 1.00 0.92 H new ATOM 0 HA ARG A 72 -13.002 2.921 1.333 1.00 1.10 H new ATOM 0 HB2 ARG A 72 -11.331 3.693 -1.020 1.00 1.34 H new ATOM 0 HB3 ARG A 72 -12.549 4.717 -0.287 1.00 1.34 H new ATOM 0 HG2 ARG A 72 -11.294 4.606 1.878 1.00 1.65 H new ATOM 0 HG3 ARG A 72 -10.054 3.654 1.085 1.00 1.65 H new ATOM 0 HD2 ARG A 72 -9.206 5.898 1.029 1.00 1.99 H new ATOM 0 HD3 ARG A 72 -9.826 5.650 -0.591 1.00 1.99 H new ATOM 0 HE ARG A 72 -12.005 6.541 1.141 1.00 2.54 H new ATOM 0 HH11 ARG A 72 -8.947 7.865 -0.318 1.00 2.89 H new ATOM 0 HH12 ARG A 72 -9.623 9.488 -0.495 1.00 2.89 H new ATOM 0 HH21 ARG A 72 -12.846 8.640 0.796 1.00 3.75 H new ATOM 0 HH22 ARG A 72 -11.831 9.927 0.136 1.00 3.75 H new ATOM 1174 N LEU A 73 -14.984 1.961 0.118 1.00 1.54 N ATOM 1175 CA LEU A 73 -16.207 1.793 -0.603 1.00 1.93 C ATOM 1176 C LEU A 73 -16.922 3.066 -0.898 1.00 2.13 C ATOM 1177 O LEU A 73 -16.826 4.054 -0.173 1.00 2.57 O ATOM 1178 CB LEU A 73 -17.086 0.724 0.070 1.00 2.23 C ATOM 1179 CG LEU A 73 -16.558 -0.720 0.117 1.00 2.50 C ATOM 1180 CD1 LEU A 73 -17.281 -1.533 1.203 1.00 2.79 C ATOM 1181 CD2 LEU A 73 -16.838 -1.357 -1.255 1.00 3.14 C ATOM 0 H LEU A 73 -15.066 1.784 1.119 1.00 1.54 H new ATOM 0 HA LEU A 73 -15.946 1.423 -1.595 1.00 1.93 H new ATOM 0 HB2 LEU A 73 -17.275 1.044 1.095 1.00 2.23 H new ATOM 0 HB3 LEU A 73 -18.048 0.711 -0.443 1.00 2.23 H new ATOM 0 HG LEU A 73 -15.493 -0.716 0.348 1.00 2.50 H new ATOM 0 HD11 LEU A 73 -16.890 -2.550 1.217 1.00 2.79 H new ATOM 0 HD12 LEU A 73 -17.117 -1.068 2.175 1.00 2.79 H new ATOM 0 HD13 LEU A 73 -18.349 -1.558 0.988 1.00 2.79 H new ATOM 0 HD21 LEU A 73 -16.476 -2.385 -1.259 1.00 3.14 H new ATOM 0 HD22 LEU A 73 -17.911 -1.349 -1.448 1.00 3.14 H new ATOM 0 HD23 LEU A 73 -16.326 -0.789 -2.031 1.00 3.14 H new ATOM 1193 N ARG A 74 -17.735 3.132 -1.968 1.00 2.32 N ATOM 1194 CA ARG A 74 -18.665 4.172 -2.283 1.00 2.55 C ATOM 1195 C ARG A 74 -19.943 3.849 -1.588 1.00 2.58 C ATOM 1196 O ARG A 74 -20.698 2.978 -2.019 1.00 3.08 O ATOM 1197 CB ARG A 74 -18.833 4.250 -3.809 1.00 3.29 C ATOM 1198 CG ARG A 74 -17.745 4.859 -4.696 1.00 4.01 C ATOM 1199 CD ARG A 74 -16.337 4.341 -4.396 1.00 4.67 C ATOM 1200 NE ARG A 74 -15.391 5.125 -5.237 1.00 5.36 N ATOM 1201 CZ ARG A 74 -15.043 4.763 -6.507 1.00 6.04 C ATOM 1202 NH1 ARG A 74 -15.573 3.724 -7.215 1.00 6.20 N ATOM 1203 NH2 ARG A 74 -13.999 5.482 -7.012 1.00 6.80 N ATOM 0 H ARG A 74 -17.741 2.394 -2.672 1.00 2.32 H new ATOM 0 HA ARG A 74 -18.318 5.150 -1.948 1.00 2.55 H new ATOM 0 HB2 ARG A 74 -19.000 3.233 -4.163 1.00 3.29 H new ATOM 0 HB3 ARG A 74 -19.749 4.809 -4.000 1.00 3.29 H new ATOM 0 HG2 ARG A 74 -17.983 4.652 -5.739 1.00 4.01 H new ATOM 0 HG3 ARG A 74 -17.756 5.942 -4.575 1.00 4.01 H new ATOM 0 HD2 ARG A 74 -16.101 4.460 -3.339 1.00 4.67 H new ATOM 0 HD3 ARG A 74 -16.262 3.277 -4.622 1.00 4.67 H new ATOM 0 HE ARG A 74 -14.983 5.974 -4.845 1.00 5.36 H new ATOM 0 HH11 ARG A 74 -16.297 3.139 -6.797 1.00 6.20 H new ATOM 0 HH12 ARG A 74 -15.246 3.533 -8.162 1.00 6.20 H new ATOM 0 HH21 ARG A 74 -13.560 6.209 -6.447 1.00 6.80 H new ATOM 0 HH22 ARG A 74 -13.658 5.292 -7.954 1.00 6.80 H new ATOM 1217 N GLY A 75 -20.261 4.629 -0.540 1.00 2.73 N ATOM 1218 CA GLY A 75 -21.376 4.217 0.253 1.00 3.22 C ATOM 1219 C GLY A 75 -21.425 5.049 1.489 1.00 3.16 C ATOM 1220 O GLY A 75 -21.696 4.514 2.563 1.00 3.57 O ATOM 0 H GLY A 75 -19.786 5.485 -0.255 1.00 2.73 H new ATOM 0 HA2 GLY A 75 -22.301 4.327 -0.312 1.00 3.22 H new ATOM 0 HA3 GLY A 75 -21.285 3.162 0.512 1.00 3.22 H new ATOM 1224 N GLY A 76 -21.184 6.368 1.367 1.00 3.14 N ATOM 1225 CA GLY A 76 -21.169 7.234 2.505 1.00 3.37 C ATOM 1226 C GLY A 76 -19.828 7.952 2.540 1.00 3.48 C ATOM 1227 O GLY A 76 -19.038 7.833 3.514 1.00 3.87 O ATOM 1228 OXT GLY A 76 -19.646 8.785 1.612 1.00 3.70 O ATOM 0 H GLY A 76 -20.999 6.834 0.479 1.00 3.14 H new ATOM 0 HA2 GLY A 76 -21.984 7.955 2.445 1.00 3.37 H new ATOM 0 HA3 GLY A 76 -21.317 6.661 3.420 1.00 3.37 H new TER 1232 GLY A 76