USER MOD reduce.3.24.130724 H: found=0, std=0, add=587, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 586 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 7 THR OG1 : rot 139:sc= 2.35 USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 0.939 USER MOD Set 2.1: A 6 LYS NZ :NH3+ -175:sc= 0.333 (180deg=0) USER MOD Set 2.2: A 12 THR OG1 : rot 163:sc= 0.311 USER MOD Single : A 1 MET CE :methyl -158:sc= 0 (180deg=-0.282) USER MOD Single : A 1 MET N :NH3+ 165:sc= 1.22 (180deg=1.14) USER MOD Single : A 2 GLN : amide:sc=-0.00267 X(o=-0.0027,f=0) USER MOD Single : A 11 LYS NZ :NH3+ -150:sc= 0.306 (180deg=-0.61!) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0.0352 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.0183 X(o=-0.018,f=0) USER MOD Single : A 27 LYS NZ :NH3+ -144:sc= 1.27 (180deg=1.05) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.366 X(o=-0.37,f=-0.22) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.137 K(o=-0.14,f=-2.2!) USER MOD Single : A 41 GLN : amide:sc= -0.406 K(o=-0.41,f=-3.7!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.0242 X(o=-0.024,f=0) USER MOD Single : A 55 THR OG1 : rot -53:sc= 0.534 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 30:sc= 0.721 USER MOD Single : A 60 ASN : amide:sc= -0.068 X(o=-0.068,f=-0.021) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=-0.34) USER MOD Single : A 63 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00532) USER MOD Single : A 65 SER OG : rot 96:sc= 1.02 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.284 X(o=-0.28,f=-0.028) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -12.947 3.961 -3.717 1.00 9.67 N ATOM 2 CA MET A 1 -12.644 4.643 -2.439 1.00 10.38 C ATOM 3 C MET A 1 -11.250 5.134 -2.250 1.00 9.62 C ATOM 4 O MET A 1 -10.417 4.626 -2.999 1.00 9.62 O ATOM 5 CB MET A 1 -12.978 3.702 -1.269 1.00 13.77 C ATOM 6 CG MET A 1 -12.341 2.313 -1.339 1.00 16.29 C ATOM 7 SD MET A 1 -12.690 1.476 0.237 1.00 17.17 S ATOM 8 CE MET A 1 -11.827 -0.047 -0.245 1.00 16.11 C ATOM 0 H1 MET A 1 -13.849 3.450 -3.633 1.00 9.67 H new ATOM 0 H2 MET A 1 -13.018 4.666 -4.478 1.00 9.67 H new ATOM 0 H3 MET A 1 -12.187 3.287 -3.939 1.00 9.67 H new ATOM 0 HA MET A 1 -13.264 5.539 -2.468 1.00 10.38 H new ATOM 0 HB2 MET A 1 -12.665 4.180 -0.341 1.00 13.77 H new ATOM 0 HB3 MET A 1 -14.060 3.584 -1.218 1.00 13.77 H new ATOM 0 HG2 MET A 1 -12.750 1.745 -2.174 1.00 16.29 H new ATOM 0 HG3 MET A 1 -11.266 2.391 -1.502 1.00 16.29 H new ATOM 0 HE1 MET A 1 -12.194 -0.879 0.356 1.00 16.11 H new ATOM 0 HE2 MET A 1 -12.012 -0.252 -1.300 1.00 16.11 H new ATOM 0 HE3 MET A 1 -10.756 0.074 -0.081 1.00 16.11 H new ATOM 20 N GLN A 2 -10.990 6.129 -1.382 1.00 9.27 N ATOM 21 CA GLN A 2 -9.693 6.680 -1.140 1.00 9.07 C ATOM 22 C GLN A 2 -9.088 5.902 -0.023 1.00 8.72 C ATOM 23 O GLN A 2 -9.811 5.657 0.942 1.00 8.22 O ATOM 24 CB GLN A 2 -9.695 8.177 -0.789 1.00 14.46 C ATOM 25 CG GLN A 2 -10.338 9.111 -1.816 1.00 17.01 C ATOM 26 CD GLN A 2 -10.316 10.537 -1.285 1.00 20.10 C ATOM 27 OE1 GLN A 2 -10.874 10.952 -0.271 1.00 21.89 O ATOM 28 NE2 GLN A 2 -9.587 11.402 -2.040 1.00 19.49 N ATOM 0 H GLN A 2 -11.720 6.570 -0.822 1.00 9.27 H new ATOM 0 HA GLN A 2 -9.119 6.605 -2.064 1.00 9.07 H new ATOM 0 HB2 GLN A 2 -10.212 8.305 0.162 1.00 14.46 H new ATOM 0 HB3 GLN A 2 -8.664 8.494 -0.636 1.00 14.46 H new ATOM 0 HG2 GLN A 2 -9.800 9.055 -2.762 1.00 17.01 H new ATOM 0 HG3 GLN A 2 -11.364 8.801 -2.014 1.00 17.01 H new ATOM 0 HE21 GLN A 2 -9.118 11.072 -2.884 1.00 19.49 H new ATOM 0 HE22 GLN A 2 -9.509 12.380 -1.762 1.00 19.49 H new ATOM 37 N ILE A 3 -7.827 5.448 -0.130 1.00 5.87 N ATOM 38 CA ILE A 3 -7.001 5.005 0.950 1.00 5.07 C ATOM 39 C ILE A 3 -5.811 5.901 0.949 1.00 4.01 C ATOM 40 O ILE A 3 -5.457 6.500 -0.066 1.00 4.61 O ATOM 41 CB ILE A 3 -6.564 3.573 0.866 1.00 6.55 C ATOM 42 CG1 ILE A 3 -5.835 3.201 -0.437 1.00 4.72 C ATOM 43 CG2 ILE A 3 -7.846 2.744 1.054 1.00 5.58 C ATOM 44 CD1 ILE A 3 -4.962 1.949 -0.370 1.00 10.83 C ATOM 0 H ILE A 3 -7.354 5.387 -1.031 1.00 5.87 H new ATOM 0 HA ILE A 3 -7.582 5.055 1.871 1.00 5.07 H new ATOM 0 HB ILE A 3 -5.816 3.373 1.634 1.00 6.55 H new ATOM 0 HG12 ILE A 3 -6.579 3.062 -1.222 1.00 4.72 H new ATOM 0 HG13 ILE A 3 -5.210 4.043 -0.736 1.00 4.72 H new ATOM 0 HG21 ILE A 3 -7.603 1.682 1.004 1.00 5.58 H new ATOM 0 HG22 ILE A 3 -8.287 2.970 2.025 1.00 5.58 H new ATOM 0 HG23 ILE A 3 -8.558 2.991 0.266 1.00 5.58 H new ATOM 0 HD11 ILE A 3 -4.495 1.778 -1.340 1.00 10.83 H new ATOM 0 HD12 ILE A 3 -4.188 2.085 0.386 1.00 10.83 H new ATOM 0 HD13 ILE A 3 -5.578 1.089 -0.108 1.00 10.83 H new ATOM 56 N PHE A 4 -5.134 6.120 2.090 1.00 4.55 N ATOM 57 CA PHE A 4 -3.959 6.934 2.082 1.00 4.68 C ATOM 58 C PHE A 4 -2.759 6.127 2.440 1.00 5.30 C ATOM 59 O PHE A 4 -2.762 5.325 3.372 1.00 5.58 O ATOM 60 CB PHE A 4 -4.177 8.040 3.129 1.00 4.83 C ATOM 61 CG PHE A 4 -5.241 8.987 2.691 1.00 7.97 C ATOM 62 CD1 PHE A 4 -4.966 9.701 1.549 1.00 8.34 C ATOM 63 CD2 PHE A 4 -6.408 9.137 3.402 1.00 6.69 C ATOM 64 CE1 PHE A 4 -5.969 10.503 1.059 1.00 10.61 C ATOM 65 CE2 PHE A 4 -7.426 9.865 2.832 1.00 9.10 C ATOM 66 CZ PHE A 4 -7.213 10.523 1.643 1.00 8.90 C ATOM 0 H PHE A 4 -5.393 5.742 3.001 1.00 4.55 H new ATOM 0 HA PHE A 4 -3.790 7.354 1.090 1.00 4.68 H new ATOM 0 HB2 PHE A 4 -4.454 7.593 4.084 1.00 4.83 H new ATOM 0 HB3 PHE A 4 -3.245 8.583 3.289 1.00 4.83 H new ATOM 0 HD1 PHE A 4 -4.006 9.635 1.059 1.00 8.34 H new ATOM 0 HD2 PHE A 4 -6.522 8.695 4.381 1.00 6.69 H new ATOM 0 HE1 PHE A 4 -5.776 11.128 0.200 1.00 10.61 H new ATOM 0 HE2 PHE A 4 -8.390 9.920 3.316 1.00 9.10 H new ATOM 0 HZ PHE A 4 -8.024 11.056 1.168 1.00 8.90 H new ATOM 76 N VAL A 5 -1.631 6.267 1.721 1.00 4.44 N ATOM 77 CA VAL A 5 -0.423 5.582 2.062 1.00 3.87 C ATOM 78 C VAL A 5 0.459 6.554 2.768 1.00 4.93 C ATOM 79 O VAL A 5 0.700 7.614 2.192 1.00 6.84 O ATOM 80 CB VAL A 5 0.123 4.900 0.842 1.00 2.99 C ATOM 81 CG1 VAL A 5 1.494 4.262 1.118 1.00 5.28 C ATOM 82 CG2 VAL A 5 -0.924 3.923 0.282 1.00 9.13 C ATOM 0 H VAL A 5 -1.556 6.861 0.895 1.00 4.44 H new ATOM 0 HA VAL A 5 -0.558 4.759 2.764 1.00 3.87 H new ATOM 0 HB VAL A 5 0.312 5.639 0.063 1.00 2.99 H new ATOM 0 HG11 VAL A 5 1.859 3.777 0.212 1.00 5.28 H new ATOM 0 HG12 VAL A 5 2.199 5.034 1.426 1.00 5.28 H new ATOM 0 HG13 VAL A 5 1.398 3.522 1.912 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.524 3.430 -0.604 1.00 9.13 H new ATOM 0 HG22 VAL A 5 -1.164 3.174 1.037 1.00 9.13 H new ATOM 0 HG23 VAL A 5 -1.827 4.471 0.015 1.00 9.13 H new ATOM 92 N LYS A 6 0.903 6.238 3.998 1.00 6.04 N ATOM 93 CA LYS A 6 1.739 7.162 4.699 1.00 6.12 C ATOM 94 C LYS A 6 3.118 6.600 4.740 1.00 6.57 C ATOM 95 O LYS A 6 3.284 5.406 4.983 1.00 5.76 O ATOM 96 CB LYS A 6 1.218 7.450 6.117 1.00 7.45 C ATOM 97 CG LYS A 6 0.004 8.375 6.224 1.00 11.12 C ATOM 98 CD LYS A 6 0.267 9.867 6.436 1.00 14.54 C ATOM 99 CE LYS A 6 -0.993 10.696 6.693 1.00 18.84 C ATOM 100 NZ LYS A 6 -0.482 12.084 6.756 1.00 20.55 N ATOM 0 H LYS A 6 0.692 5.372 4.494 1.00 6.04 H new ATOM 0 HA LYS A 6 1.736 8.117 4.174 1.00 6.12 H new ATOM 0 HB2 LYS A 6 0.965 6.500 6.587 1.00 7.45 H new ATOM 0 HB3 LYS A 6 2.031 7.886 6.697 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -0.584 8.264 5.313 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -0.615 8.022 7.049 1.00 11.12 H new ATOM 0 HD2 LYS A 6 0.946 9.988 7.280 1.00 14.54 H new ATOM 0 HD3 LYS A 6 0.776 10.263 5.557 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -1.725 10.573 5.895 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -1.483 10.405 7.622 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -1.257 12.728 7.014 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 0.271 12.145 7.471 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.100 12.356 5.828 1.00 20.55 H new ATOM 114 N THR A 7 4.100 7.417 4.318 1.00 7.41 N ATOM 115 CA THR A 7 5.434 6.905 4.283 1.00 7.48 C ATOM 116 C THR A 7 6.200 6.886 5.561 1.00 8.75 C ATOM 117 O THR A 7 5.797 7.458 6.573 1.00 8.58 O ATOM 118 CB THR A 7 6.316 7.554 3.257 1.00 9.61 C ATOM 119 OG1 THR A 7 6.457 8.942 3.524 1.00 11.78 O ATOM 120 CG2 THR A 7 5.720 7.364 1.852 1.00 9.17 C ATOM 0 H THR A 7 3.982 8.384 4.015 1.00 7.41 H new ATOM 0 HA THR A 7 5.210 5.871 4.019 1.00 7.48 H new ATOM 0 HB THR A 7 7.297 7.082 3.304 1.00 9.61 H new ATOM 0 HG1 THR A 7 7.388 9.210 3.377 1.00 11.78 H new ATOM 0 HG21 THR A 7 6.368 7.839 1.115 1.00 9.17 H new ATOM 0 HG22 THR A 7 5.639 6.300 1.632 1.00 9.17 H new ATOM 0 HG23 THR A 7 4.730 7.819 1.812 1.00 9.17 H new ATOM 128 N LEU A 8 7.407 6.292 5.574 1.00 9.84 N ATOM 129 CA LEU A 8 8.310 6.477 6.667 1.00 14.15 C ATOM 130 C LEU A 8 8.855 7.858 6.800 1.00 17.37 C ATOM 131 O LEU A 8 9.189 8.264 7.912 1.00 17.01 O ATOM 132 CB LEU A 8 9.497 5.501 6.602 1.00 16.63 C ATOM 133 CG LEU A 8 9.127 4.019 6.787 1.00 18.88 C ATOM 134 CD1 LEU A 8 10.288 3.104 6.361 1.00 18.59 C ATOM 135 CD2 LEU A 8 8.624 3.700 8.205 1.00 19.31 C ATOM 0 H LEU A 8 7.756 5.686 4.831 1.00 9.84 H new ATOM 0 HA LEU A 8 7.692 6.279 7.543 1.00 14.15 H new ATOM 0 HB2 LEU A 8 9.994 5.619 5.639 1.00 16.63 H new ATOM 0 HB3 LEU A 8 10.220 5.779 7.369 1.00 16.63 H new ATOM 0 HG LEU A 8 8.285 3.816 6.125 1.00 18.88 H new ATOM 0 HD11 LEU A 8 10.001 2.062 6.502 1.00 18.59 H new ATOM 0 HD12 LEU A 8 10.521 3.277 5.310 1.00 18.59 H new ATOM 0 HD13 LEU A 8 11.166 3.323 6.969 1.00 18.59 H new ATOM 0 HD21 LEU A 8 8.379 2.640 8.274 1.00 19.31 H new ATOM 0 HD22 LEU A 8 9.402 3.941 8.930 1.00 19.31 H new ATOM 0 HD23 LEU A 8 7.734 4.293 8.417 1.00 19.31 H new ATOM 147 N THR A 9 8.947 8.601 5.683 1.00 18.33 N ATOM 148 CA THR A 9 9.343 9.971 5.579 1.00 19.24 C ATOM 149 C THR A 9 8.326 10.955 6.044 1.00 19.48 C ATOM 150 O THR A 9 8.576 11.905 6.784 1.00 23.14 O ATOM 151 CB THR A 9 9.850 10.359 4.221 1.00 18.97 C ATOM 152 OG1 THR A 9 9.119 9.765 3.158 1.00 20.24 O ATOM 153 CG2 THR A 9 11.368 10.117 4.171 1.00 19.70 C ATOM 0 H THR A 9 8.723 8.205 4.770 1.00 18.33 H new ATOM 0 HA THR A 9 10.178 10.023 6.277 1.00 19.24 H new ATOM 0 HB THR A 9 9.678 11.424 4.063 1.00 18.97 H new ATOM 0 HG1 THR A 9 9.494 10.056 2.301 1.00 20.24 H new ATOM 0 HG21 THR A 9 11.749 10.395 3.188 1.00 19.70 H new ATOM 0 HG22 THR A 9 11.858 10.721 4.934 1.00 19.70 H new ATOM 0 HG23 THR A 9 11.575 9.063 4.355 1.00 19.70 H new ATOM 161 N GLY A 10 7.090 10.759 5.552 1.00 19.43 N ATOM 162 CA GLY A 10 5.969 11.573 5.905 1.00 18.74 C ATOM 163 C GLY A 10 5.437 12.242 4.685 1.00 17.62 C ATOM 164 O GLY A 10 5.500 13.466 4.577 1.00 19.74 O ATOM 0 H GLY A 10 6.864 10.015 4.892 1.00 19.43 H new ATOM 0 HA2 GLY A 10 5.193 10.962 6.365 1.00 18.74 H new ATOM 0 HA3 GLY A 10 6.266 12.319 6.642 1.00 18.74 H new ATOM 168 N LYS A 11 4.857 11.444 3.771 1.00 13.56 N ATOM 169 CA LYS A 11 4.011 11.889 2.707 1.00 11.91 C ATOM 170 C LYS A 11 2.856 10.968 2.514 1.00 10.18 C ATOM 171 O LYS A 11 2.981 9.821 2.940 1.00 9.10 O ATOM 172 CB LYS A 11 4.779 12.174 1.405 1.00 13.43 C ATOM 173 CG LYS A 11 5.179 10.957 0.567 1.00 16.69 C ATOM 174 CD LYS A 11 6.271 11.194 -0.478 1.00 17.92 C ATOM 175 CE LYS A 11 5.949 12.069 -1.691 1.00 20.81 C ATOM 176 NZ LYS A 11 4.834 11.491 -2.474 1.00 21.93 N ATOM 0 H LYS A 11 4.986 10.432 3.775 1.00 13.56 H new ATOM 0 HA LYS A 11 3.602 12.854 3.008 1.00 11.91 H new ATOM 0 HB2 LYS A 11 4.167 12.829 0.785 1.00 13.43 H new ATOM 0 HB3 LYS A 11 5.684 12.727 1.657 1.00 13.43 H new ATOM 0 HG2 LYS A 11 5.514 10.170 1.242 1.00 16.69 H new ATOM 0 HG3 LYS A 11 4.291 10.583 0.058 1.00 16.69 H new ATOM 0 HD2 LYS A 11 7.126 11.638 0.032 1.00 17.92 H new ATOM 0 HD3 LYS A 11 6.591 10.220 -0.848 1.00 17.92 H new ATOM 0 HE2 LYS A 11 5.685 13.074 -1.361 1.00 20.81 H new ATOM 0 HE3 LYS A 11 6.833 12.163 -2.322 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 4.945 11.746 -3.476 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 4.842 10.456 -2.377 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 3.931 11.865 -2.120 1.00 21.93 H new ATOM 190 N THR A 12 1.791 11.454 1.854 1.00 9.63 N ATOM 191 CA THR A 12 0.491 10.862 1.788 1.00 9.85 C ATOM 192 C THR A 12 0.039 10.631 0.387 1.00 11.66 C ATOM 193 O THR A 12 -0.226 11.562 -0.372 1.00 12.33 O ATOM 194 CB THR A 12 -0.554 11.645 2.527 1.00 10.85 C ATOM 195 OG1 THR A 12 -0.092 12.204 3.748 1.00 10.91 O ATOM 196 CG2 THR A 12 -1.644 10.606 2.837 1.00 9.63 C ATOM 0 H THR A 12 1.843 12.326 1.327 1.00 9.63 H new ATOM 0 HA THR A 12 0.603 9.898 2.284 1.00 9.85 H new ATOM 0 HB THR A 12 -0.884 12.493 1.927 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.708 12.909 4.039 1.00 10.91 H new ATOM 0 HG21 THR A 12 -2.459 11.084 3.380 1.00 9.63 H new ATOM 0 HG22 THR A 12 -2.025 10.189 1.905 1.00 9.63 H new ATOM 0 HG23 THR A 12 -1.222 9.807 3.446 1.00 9.63 H new ATOM 204 N ILE A 13 -0.037 9.367 -0.067 1.00 10.42 N ATOM 205 CA ILE A 13 -0.343 9.193 -1.453 1.00 11.84 C ATOM 206 C ILE A 13 -1.813 8.946 -1.482 1.00 10.55 C ATOM 207 O ILE A 13 -2.311 8.141 -0.697 1.00 11.92 O ATOM 208 CB ILE A 13 0.345 8.001 -2.048 1.00 14.86 C ATOM 209 CG1 ILE A 13 1.878 8.119 -2.008 1.00 14.87 C ATOM 210 CG2 ILE A 13 -0.071 7.841 -3.520 1.00 17.08 C ATOM 211 CD1 ILE A 13 2.796 7.849 -0.817 1.00 16.46 C ATOM 0 H ILE A 13 0.102 8.518 0.481 1.00 10.42 H new ATOM 0 HA ILE A 13 -0.019 10.062 -2.026 1.00 11.84 H new ATOM 0 HB ILE A 13 0.045 7.141 -1.449 1.00 14.86 H new ATOM 0 HG12 ILE A 13 2.238 7.466 -2.803 1.00 14.87 H new ATOM 0 HG13 ILE A 13 2.096 9.142 -2.313 1.00 14.87 H new ATOM 0 HG21 ILE A 13 0.432 6.974 -3.948 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -1.150 7.701 -3.580 1.00 17.08 H new ATOM 0 HG23 ILE A 13 0.211 8.735 -4.077 1.00 17.08 H new ATOM 0 HD11 ILE A 13 3.832 8.022 -1.109 1.00 16.46 H new ATOM 0 HD12 ILE A 13 2.534 8.517 0.003 1.00 16.46 H new ATOM 0 HD13 ILE A 13 2.678 6.815 -0.494 1.00 16.46 H new ATOM 223 N THR A 14 -2.515 9.663 -2.377 1.00 9.39 N ATOM 224 CA THR A 14 -3.937 9.555 -2.482 1.00 9.63 C ATOM 225 C THR A 14 -4.369 8.480 -3.419 1.00 11.20 C ATOM 226 O THR A 14 -4.426 8.657 -4.635 1.00 11.63 O ATOM 227 CB THR A 14 -4.501 10.745 -3.200 1.00 10.38 C ATOM 228 OG1 THR A 14 -4.049 11.939 -2.577 1.00 16.30 O ATOM 229 CG2 THR A 14 -6.035 10.647 -3.179 1.00 11.66 C ATOM 0 H THR A 14 -2.094 10.322 -3.032 1.00 9.39 H new ATOM 0 HA THR A 14 -4.264 9.408 -1.453 1.00 9.63 H new ATOM 0 HB THR A 14 -4.163 10.764 -4.236 1.00 10.38 H new ATOM 0 HG1 THR A 14 -4.418 12.714 -3.049 1.00 16.30 H new ATOM 0 HG21 THR A 14 -6.462 11.506 -3.698 1.00 11.66 H new ATOM 0 HG22 THR A 14 -6.348 9.730 -3.678 1.00 11.66 H new ATOM 0 HG23 THR A 14 -6.385 10.636 -2.147 1.00 11.66 H new ATOM 237 N LEU A 15 -4.679 7.280 -2.897 1.00 8.29 N ATOM 238 CA LEU A 15 -4.873 6.205 -3.820 1.00 9.03 C ATOM 239 C LEU A 15 -6.318 5.854 -3.918 1.00 8.59 C ATOM 240 O LEU A 15 -6.944 5.376 -2.973 1.00 7.79 O ATOM 241 CB LEU A 15 -4.136 4.923 -3.397 1.00 11.08 C ATOM 242 CG LEU A 15 -2.639 4.840 -3.741 1.00 15.79 C ATOM 243 CD1 LEU A 15 -1.925 3.525 -3.388 1.00 15.27 C ATOM 244 CD2 LEU A 15 -2.318 5.192 -5.203 1.00 15.88 C ATOM 0 H LEU A 15 -4.790 7.060 -1.907 1.00 8.29 H new ATOM 0 HA LEU A 15 -4.478 6.559 -4.772 1.00 9.03 H new ATOM 0 HB2 LEU A 15 -4.244 4.809 -2.318 1.00 11.08 H new ATOM 0 HB3 LEU A 15 -4.639 4.073 -3.859 1.00 11.08 H new ATOM 0 HG LEU A 15 -2.238 5.605 -3.076 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.877 3.591 -3.679 1.00 15.27 H new ATOM 0 HD12 LEU A 15 -1.993 3.351 -2.314 1.00 15.27 H new ATOM 0 HD13 LEU A 15 -2.398 2.700 -3.920 1.00 15.27 H new ATOM 0 HD21 LEU A 15 -1.244 5.111 -5.369 1.00 15.88 H new ATOM 0 HD22 LEU A 15 -2.841 4.503 -5.866 1.00 15.88 H new ATOM 0 HD23 LEU A 15 -2.641 6.212 -5.411 1.00 15.88 H new ATOM 256 N GLU A 16 -6.925 5.962 -5.113 1.00 11.04 N ATOM 257 CA GLU A 16 -8.234 5.417 -5.299 1.00 11.50 C ATOM 258 C GLU A 16 -8.261 3.993 -5.736 1.00 10.13 C ATOM 259 O GLU A 16 -7.742 3.577 -6.771 1.00 9.83 O ATOM 260 CB GLU A 16 -9.002 6.266 -6.326 1.00 17.22 C ATOM 261 CG GLU A 16 -9.218 7.648 -5.707 1.00 23.33 C ATOM 262 CD GLU A 16 -10.184 8.478 -6.540 1.00 26.99 C ATOM 263 OE1 GLU A 16 -11.335 7.966 -6.577 1.00 28.90 O ATOM 264 OE2 GLU A 16 -9.975 9.451 -7.313 1.00 28.86 O ATOM 0 H GLU A 16 -6.522 6.415 -5.933 1.00 11.04 H new ATOM 0 HA GLU A 16 -8.705 5.444 -4.316 1.00 11.50 H new ATOM 0 HB2 GLU A 16 -8.439 6.346 -7.256 1.00 17.22 H new ATOM 0 HB3 GLU A 16 -9.957 5.801 -6.571 1.00 17.22 H new ATOM 0 HG2 GLU A 16 -9.607 7.539 -4.695 1.00 23.33 H new ATOM 0 HG3 GLU A 16 -8.263 8.167 -5.628 1.00 23.33 H new ATOM 271 N VAL A 17 -8.946 3.152 -4.940 1.00 8.99 N ATOM 272 CA VAL A 17 -9.031 1.726 -5.007 1.00 8.85 C ATOM 273 C VAL A 17 -10.405 1.168 -4.868 1.00 8.04 C ATOM 274 O VAL A 17 -11.206 1.812 -4.193 1.00 8.99 O ATOM 275 CB VAL A 17 -8.151 1.080 -3.978 1.00 9.78 C ATOM 276 CG1 VAL A 17 -6.693 1.407 -4.342 1.00 12.05 C ATOM 277 CG2 VAL A 17 -8.513 1.642 -2.593 1.00 10.54 C ATOM 0 H VAL A 17 -9.500 3.515 -4.165 1.00 8.99 H new ATOM 0 HA VAL A 17 -8.693 1.492 -6.016 1.00 8.85 H new ATOM 0 HB VAL A 17 -8.286 -0.001 -3.954 1.00 9.78 H new ATOM 0 HG11 VAL A 17 -6.025 0.951 -3.612 1.00 12.05 H new ATOM 0 HG12 VAL A 17 -6.469 1.014 -5.334 1.00 12.05 H new ATOM 0 HG13 VAL A 17 -6.551 2.488 -4.339 1.00 12.05 H new ATOM 0 HG21 VAL A 17 -7.880 1.180 -1.836 1.00 10.54 H new ATOM 0 HG22 VAL A 17 -8.358 2.721 -2.586 1.00 10.54 H new ATOM 0 HG23 VAL A 17 -9.558 1.424 -2.374 1.00 10.54 H new ATOM 287 N GLU A 18 -10.645 -0.030 -5.431 1.00 7.29 N ATOM 288 CA GLU A 18 -11.912 -0.654 -5.205 1.00 7.08 C ATOM 289 C GLU A 18 -11.805 -1.821 -4.284 1.00 6.45 C ATOM 290 O GLU A 18 -10.672 -2.268 -4.117 1.00 5.28 O ATOM 291 CB GLU A 18 -12.464 -1.165 -6.546 1.00 10.28 C ATOM 292 CG GLU A 18 -12.842 -0.087 -7.564 1.00 12.65 C ATOM 293 CD GLU A 18 -13.190 -0.618 -8.947 1.00 14.15 C ATOM 294 OE1 GLU A 18 -14.313 -1.144 -9.169 1.00 14.33 O ATOM 295 OE2 GLU A 18 -12.268 -0.597 -9.806 1.00 18.17 O ATOM 0 H GLU A 18 -9.993 -0.549 -6.019 1.00 7.29 H new ATOM 0 HA GLU A 18 -12.568 0.090 -4.753 1.00 7.08 H new ATOM 0 HB2 GLU A 18 -11.719 -1.820 -6.998 1.00 10.28 H new ATOM 0 HB3 GLU A 18 -13.345 -1.775 -6.346 1.00 10.28 H new ATOM 0 HG2 GLU A 18 -13.693 0.475 -7.180 1.00 12.65 H new ATOM 0 HG3 GLU A 18 -12.013 0.614 -7.656 1.00 12.65 H new ATOM 302 N PRO A 19 -12.811 -2.293 -3.610 1.00 7.24 N ATOM 303 CA PRO A 19 -12.618 -3.359 -2.670 1.00 7.07 C ATOM 304 C PRO A 19 -12.263 -4.698 -3.221 1.00 6.65 C ATOM 305 O PRO A 19 -11.572 -5.494 -2.587 1.00 6.37 O ATOM 306 CB PRO A 19 -13.957 -3.532 -1.958 1.00 7.61 C ATOM 307 CG PRO A 19 -14.753 -2.266 -2.312 1.00 8.16 C ATOM 308 CD PRO A 19 -14.162 -1.753 -3.635 1.00 7.49 C ATOM 0 HA PRO A 19 -11.767 -3.064 -2.056 1.00 7.07 H new ATOM 0 HB2 PRO A 19 -14.472 -4.431 -2.296 1.00 7.61 H new ATOM 0 HB3 PRO A 19 -13.823 -3.627 -0.880 1.00 7.61 H new ATOM 0 HG2 PRO A 19 -15.815 -2.489 -2.419 1.00 8.16 H new ATOM 0 HG3 PRO A 19 -14.663 -1.515 -1.527 1.00 8.16 H new ATOM 0 HD2 PRO A 19 -14.726 -2.111 -4.497 1.00 7.49 H new ATOM 0 HD3 PRO A 19 -14.162 -0.664 -3.684 1.00 7.49 H new ATOM 316 N SER A 20 -12.586 -4.905 -4.510 1.00 6.80 N ATOM 317 CA SER A 20 -12.267 -5.987 -5.389 1.00 6.28 C ATOM 318 C SER A 20 -10.824 -6.080 -5.748 1.00 8.45 C ATOM 319 O SER A 20 -10.375 -7.138 -6.186 1.00 7.26 O ATOM 320 CB SER A 20 -13.194 -5.936 -6.615 1.00 8.57 C ATOM 321 OG SER A 20 -13.267 -4.643 -7.197 1.00 11.13 O ATOM 0 H SER A 20 -13.151 -4.211 -5.000 1.00 6.80 H new ATOM 0 HA SER A 20 -12.449 -6.916 -4.848 1.00 6.28 H new ATOM 0 HB2 SER A 20 -12.840 -6.646 -7.362 1.00 8.57 H new ATOM 0 HB3 SER A 20 -14.194 -6.254 -6.322 1.00 8.57 H new ATOM 0 HG SER A 20 -13.867 -4.666 -7.972 1.00 11.13 H new ATOM 327 N ASP A 21 -9.970 -5.080 -5.465 1.00 7.50 N ATOM 328 CA ASP A 21 -8.567 -5.000 -5.732 1.00 7.70 C ATOM 329 C ASP A 21 -7.730 -5.749 -4.753 1.00 7.08 C ATOM 330 O ASP A 21 -7.998 -5.740 -3.552 1.00 8.11 O ATOM 331 CB ASP A 21 -8.072 -3.544 -5.734 1.00 11.00 C ATOM 332 CG ASP A 21 -8.555 -2.714 -6.915 1.00 15.32 C ATOM 333 OD1 ASP A 21 -8.626 -3.308 -8.024 1.00 18.03 O ATOM 334 OD2 ASP A 21 -8.778 -1.482 -6.775 1.00 14.36 O ATOM 0 H ASP A 21 -10.302 -4.236 -4.998 1.00 7.50 H new ATOM 0 HA ASP A 21 -8.453 -5.454 -6.717 1.00 7.70 H new ATOM 0 HB2 ASP A 21 -8.396 -3.062 -4.811 1.00 11.00 H new ATOM 0 HB3 ASP A 21 -6.982 -3.544 -5.728 1.00 11.00 H new ATOM 339 N THR A 22 -6.758 -6.535 -5.250 1.00 5.37 N ATOM 340 CA THR A 22 -5.714 -7.156 -4.495 1.00 6.01 C ATOM 341 C THR A 22 -4.701 -6.140 -4.094 1.00 8.01 C ATOM 342 O THR A 22 -4.431 -5.151 -4.774 1.00 8.11 O ATOM 343 CB THR A 22 -5.034 -8.330 -5.136 1.00 8.92 C ATOM 344 OG1 THR A 22 -4.356 -8.019 -6.344 1.00 10.22 O ATOM 345 CG2 THR A 22 -6.032 -9.440 -5.505 1.00 9.65 C ATOM 0 H THR A 22 -6.698 -6.750 -6.245 1.00 5.37 H new ATOM 0 HA THR A 22 -6.223 -7.578 -3.629 1.00 6.01 H new ATOM 0 HB THR A 22 -4.320 -8.650 -4.377 1.00 8.92 H new ATOM 0 HG1 THR A 22 -3.937 -8.829 -6.702 1.00 10.22 H new ATOM 0 HG21 THR A 22 -5.498 -10.271 -5.966 1.00 9.65 H new ATOM 0 HG22 THR A 22 -6.538 -9.789 -4.605 1.00 9.65 H new ATOM 0 HG23 THR A 22 -6.769 -9.048 -6.206 1.00 9.65 H new ATOM 353 N ILE A 23 -3.955 -6.363 -2.998 1.00 8.32 N ATOM 354 CA ILE A 23 -2.858 -5.597 -2.492 1.00 9.92 C ATOM 355 C ILE A 23 -1.576 -5.779 -3.230 1.00 10.01 C ATOM 356 O ILE A 23 -0.642 -4.988 -3.108 1.00 8.71 O ATOM 357 CB ILE A 23 -2.712 -5.867 -1.024 1.00 10.78 C ATOM 358 CG1 ILE A 23 -4.013 -5.400 -0.350 1.00 11.38 C ATOM 359 CG2 ILE A 23 -1.677 -4.970 -0.324 1.00 10.90 C ATOM 360 CD1 ILE A 23 -5.104 -6.421 -0.033 1.00 12.30 C ATOM 0 H ILE A 23 -4.144 -7.170 -2.403 1.00 8.32 H new ATOM 0 HA ILE A 23 -3.097 -4.546 -2.655 1.00 9.92 H new ATOM 0 HB ILE A 23 -2.445 -6.920 -0.940 1.00 10.78 H new ATOM 0 HG12 ILE A 23 -3.739 -4.913 0.586 1.00 11.38 H new ATOM 0 HG13 ILE A 23 -4.456 -4.636 -0.989 1.00 11.38 H new ATOM 0 HG21 ILE A 23 -1.630 -5.226 0.734 1.00 10.90 H new ATOM 0 HG22 ILE A 23 -0.698 -5.122 -0.778 1.00 10.90 H new ATOM 0 HG23 ILE A 23 -1.969 -3.925 -0.432 1.00 10.90 H new ATOM 0 HD11 ILE A 23 -5.947 -5.917 0.439 1.00 12.30 H new ATOM 0 HD12 ILE A 23 -5.436 -6.897 -0.956 1.00 12.30 H new ATOM 0 HD13 ILE A 23 -4.708 -7.178 0.644 1.00 12.30 H new ATOM 372 N GLU A 24 -1.495 -6.753 -4.154 1.00 9.54 N ATOM 373 CA GLU A 24 -0.473 -6.771 -5.154 1.00 11.81 C ATOM 374 C GLU A 24 -0.718 -5.769 -6.230 1.00 11.14 C ATOM 375 O GLU A 24 0.315 -5.240 -6.638 1.00 10.62 O ATOM 376 CB GLU A 24 -0.426 -8.183 -5.761 1.00 19.24 C ATOM 377 CG GLU A 24 0.714 -8.228 -6.781 1.00 27.76 C ATOM 378 CD GLU A 24 0.879 -9.657 -7.277 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.135 -10.231 -7.756 1.00 34.80 O ATOM 380 OE2 GLU A 24 2.056 -10.105 -7.232 1.00 36.51 O ATOM 0 H GLU A 24 -2.146 -7.537 -4.208 1.00 9.54 H new ATOM 0 HA GLU A 24 0.477 -6.510 -4.687 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.267 -8.927 -4.980 1.00 19.24 H new ATOM 0 HB3 GLU A 24 -1.375 -8.422 -6.241 1.00 19.24 H new ATOM 0 HG2 GLU A 24 0.498 -7.562 -7.616 1.00 27.76 H new ATOM 0 HG3 GLU A 24 1.641 -7.878 -6.326 1.00 27.76 H new ATOM 387 N ASN A 25 -1.958 -5.480 -6.662 1.00 9.43 N ATOM 388 CA ASN A 25 -2.227 -4.426 -7.590 1.00 10.96 C ATOM 389 C ASN A 25 -1.788 -3.083 -7.114 1.00 9.68 C ATOM 390 O ASN A 25 -1.295 -2.207 -7.822 1.00 9.33 O ATOM 391 CB ASN A 25 -3.739 -4.295 -7.839 1.00 16.78 C ATOM 392 CG ASN A 25 -4.051 -3.666 -9.189 1.00 22.31 C ATOM 393 OD1 ASN A 25 -3.658 -4.130 -10.258 1.00 25.66 O ATOM 394 ND2 ASN A 25 -4.895 -2.603 -9.107 1.00 24.70 N ATOM 0 H ASN A 25 -2.790 -5.988 -6.361 1.00 9.43 H new ATOM 0 HA ASN A 25 -1.671 -4.702 -8.486 1.00 10.96 H new ATOM 0 HB2 ASN A 25 -4.200 -5.281 -7.785 1.00 16.78 H new ATOM 0 HB3 ASN A 25 -4.184 -3.691 -7.048 1.00 16.78 H new ATOM 0 HD21 ASN A 25 -5.232 -2.152 -9.958 1.00 24.70 H new ATOM 0 HD22 ASN A 25 -5.191 -2.256 -8.195 1.00 24.70 H new ATOM 401 N VAL A 26 -2.068 -2.856 -5.818 1.00 6.52 N ATOM 402 CA VAL A 26 -1.763 -1.660 -5.096 1.00 5.53 C ATOM 403 C VAL A 26 -0.297 -1.453 -4.931 1.00 4.42 C ATOM 404 O VAL A 26 0.221 -0.349 -5.091 1.00 3.40 O ATOM 405 CB VAL A 26 -2.499 -1.637 -3.789 1.00 3.86 C ATOM 406 CG1 VAL A 26 -2.245 -0.308 -3.056 1.00 7.25 C ATOM 407 CG2 VAL A 26 -4.006 -1.877 -3.983 1.00 8.12 C ATOM 0 H VAL A 26 -2.537 -3.552 -5.239 1.00 6.52 H new ATOM 0 HA VAL A 26 -2.111 -0.813 -5.688 1.00 5.53 H new ATOM 0 HB VAL A 26 -2.117 -2.453 -3.175 1.00 3.86 H new ATOM 0 HG11 VAL A 26 -2.785 -0.306 -2.109 1.00 7.25 H new ATOM 0 HG12 VAL A 26 -1.178 -0.196 -2.865 1.00 7.25 H new ATOM 0 HG13 VAL A 26 -2.592 0.520 -3.674 1.00 7.25 H new ATOM 0 HG21 VAL A 26 -4.506 -1.853 -3.015 1.00 8.12 H new ATOM 0 HG22 VAL A 26 -4.419 -1.098 -4.624 1.00 8.12 H new ATOM 0 HG23 VAL A 26 -4.163 -2.850 -4.448 1.00 8.12 H new ATOM 417 N LYS A 27 0.478 -2.542 -4.776 1.00 2.64 N ATOM 418 CA LYS A 27 1.891 -2.407 -4.605 1.00 4.14 C ATOM 419 C LYS A 27 2.561 -1.977 -5.864 1.00 5.58 C ATOM 420 O LYS A 27 3.536 -1.229 -5.924 1.00 4.11 O ATOM 421 CB LYS A 27 2.374 -3.797 -4.158 1.00 3.97 C ATOM 422 CG LYS A 27 2.216 -3.960 -2.645 1.00 7.45 C ATOM 423 CD LYS A 27 2.928 -5.211 -2.128 1.00 9.02 C ATOM 424 CE LYS A 27 3.157 -5.045 -0.624 1.00 12.90 C ATOM 425 NZ LYS A 27 3.646 -6.347 -0.119 1.00 15.47 N ATOM 0 H LYS A 27 0.133 -3.502 -4.769 1.00 2.64 H new ATOM 0 HA LYS A 27 2.135 -1.637 -3.873 1.00 4.14 H new ATOM 0 HB2 LYS A 27 1.804 -4.570 -4.674 1.00 3.97 H new ATOM 0 HB3 LYS A 27 3.419 -3.932 -4.437 1.00 3.97 H new ATOM 0 HG2 LYS A 27 2.617 -3.080 -2.141 1.00 7.45 H new ATOM 0 HG3 LYS A 27 1.157 -4.016 -2.395 1.00 7.45 H new ATOM 0 HD2 LYS A 27 2.327 -6.099 -2.325 1.00 9.02 H new ATOM 0 HD3 LYS A 27 3.878 -5.348 -2.644 1.00 9.02 H new ATOM 0 HE2 LYS A 27 3.884 -4.257 -0.429 1.00 12.90 H new ATOM 0 HE3 LYS A 27 2.233 -4.758 -0.122 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 3.263 -6.516 0.833 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 3.335 -7.106 -0.758 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 4.685 -6.335 -0.076 1.00 15.47 H new ATOM 439 N ALA A 28 1.953 -2.398 -6.987 1.00 6.61 N ATOM 440 CA ALA A 28 2.288 -2.062 -8.336 1.00 7.74 C ATOM 441 C ALA A 28 1.993 -0.654 -8.724 1.00 9.17 C ATOM 442 O ALA A 28 2.660 -0.035 -9.552 1.00 11.45 O ATOM 443 CB ALA A 28 1.651 -2.995 -9.379 1.00 7.68 C ATOM 0 H ALA A 28 1.154 -3.031 -6.945 1.00 6.61 H new ATOM 0 HA ALA A 28 3.370 -2.194 -8.342 1.00 7.74 H new ATOM 0 HB1 ALA A 28 1.949 -2.680 -10.379 1.00 7.68 H new ATOM 0 HB2 ALA A 28 1.987 -4.017 -9.206 1.00 7.68 H new ATOM 0 HB3 ALA A 28 0.565 -2.950 -9.293 1.00 7.68 H new ATOM 449 N LYS A 29 1.016 -0.021 -8.051 1.00 8.96 N ATOM 450 CA LYS A 29 0.526 1.299 -8.298 1.00 7.90 C ATOM 451 C LYS A 29 1.341 2.275 -7.521 1.00 6.92 C ATOM 452 O LYS A 29 1.521 3.448 -7.843 1.00 6.87 O ATOM 453 CB LYS A 29 -0.987 1.382 -8.034 1.00 10.28 C ATOM 454 CG LYS A 29 -1.557 2.599 -8.765 1.00 14.94 C ATOM 455 CD LYS A 29 -1.472 2.640 -10.292 1.00 19.69 C ATOM 456 CE LYS A 29 -2.715 3.145 -11.027 1.00 22.63 C ATOM 457 NZ LYS A 29 -2.482 3.012 -12.482 1.00 24.98 N ATOM 0 H LYS A 29 0.532 -0.469 -7.273 1.00 8.96 H new ATOM 0 HA LYS A 29 0.640 1.560 -9.350 1.00 7.90 H new ATOM 0 HB2 LYS A 29 -1.479 0.472 -8.378 1.00 10.28 H new ATOM 0 HB3 LYS A 29 -1.178 1.463 -6.964 1.00 10.28 H new ATOM 0 HG2 LYS A 29 -2.608 2.689 -8.489 1.00 14.94 H new ATOM 0 HG3 LYS A 29 -1.049 3.484 -8.381 1.00 14.94 H new ATOM 0 HD2 LYS A 29 -0.629 3.272 -10.571 1.00 19.69 H new ATOM 0 HD3 LYS A 29 -1.248 1.635 -10.649 1.00 19.69 H new ATOM 0 HE2 LYS A 29 -3.592 2.570 -10.729 1.00 22.63 H new ATOM 0 HE3 LYS A 29 -2.913 4.185 -10.768 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 -3.318 3.351 -13.000 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 -1.653 3.578 -12.754 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 -2.311 2.013 -12.716 1.00 24.98 H new ATOM 471 N ILE A 30 1.872 1.838 -6.365 1.00 4.57 N ATOM 472 CA ILE A 30 2.834 2.646 -5.683 1.00 5.58 C ATOM 473 C ILE A 30 4.198 2.683 -6.280 1.00 7.26 C ATOM 474 O ILE A 30 4.773 3.759 -6.434 1.00 9.46 O ATOM 475 CB ILE A 30 3.005 2.130 -4.285 1.00 5.36 C ATOM 476 CG1 ILE A 30 1.700 2.269 -3.483 1.00 2.94 C ATOM 477 CG2 ILE A 30 4.092 2.847 -3.466 1.00 2.78 C ATOM 478 CD1 ILE A 30 1.609 1.162 -2.433 1.00 2.00 C ATOM 0 H ILE A 30 1.644 0.952 -5.913 1.00 4.57 H new ATOM 0 HA ILE A 30 2.427 3.655 -5.745 1.00 5.58 H new ATOM 0 HB ILE A 30 3.300 1.090 -4.426 1.00 5.36 H new ATOM 0 HG12 ILE A 30 1.664 3.245 -2.998 1.00 2.94 H new ATOM 0 HG13 ILE A 30 0.843 2.215 -4.155 1.00 2.94 H new ATOM 0 HG21 ILE A 30 4.145 2.408 -2.470 1.00 2.78 H new ATOM 0 HG22 ILE A 30 5.055 2.736 -3.964 1.00 2.78 H new ATOM 0 HG23 ILE A 30 3.847 3.906 -3.384 1.00 2.78 H new ATOM 0 HD11 ILE A 30 0.682 1.269 -1.871 1.00 2.00 H new ATOM 0 HD12 ILE A 30 1.624 0.190 -2.927 1.00 2.00 H new ATOM 0 HD13 ILE A 30 2.457 1.236 -1.752 1.00 2.00 H new ATOM 490 N GLN A 31 4.681 1.549 -6.818 1.00 7.06 N ATOM 491 CA GLN A 31 5.743 1.552 -7.776 1.00 8.67 C ATOM 492 C GLN A 31 5.686 2.493 -8.929 1.00 10.90 C ATOM 493 O GLN A 31 6.670 3.038 -9.428 1.00 9.63 O ATOM 494 CB GLN A 31 5.921 0.119 -8.307 1.00 9.12 C ATOM 495 CG GLN A 31 7.097 -0.078 -9.265 1.00 10.76 C ATOM 496 CD GLN A 31 7.271 -1.510 -9.752 1.00 13.78 C ATOM 497 OE1 GLN A 31 8.258 -2.242 -9.708 1.00 14.48 O ATOM 498 NE2 GLN A 31 6.135 -2.055 -10.263 1.00 14.76 N ATOM 0 H GLN A 31 4.331 0.619 -6.586 1.00 7.06 H new ATOM 0 HA GLN A 31 6.588 1.935 -7.205 1.00 8.67 H new ATOM 0 HB2 GLN A 31 6.048 -0.553 -7.458 1.00 9.12 H new ATOM 0 HB3 GLN A 31 5.004 -0.180 -8.816 1.00 9.12 H new ATOM 0 HG2 GLN A 31 6.961 0.574 -10.128 1.00 10.76 H new ATOM 0 HG3 GLN A 31 8.014 0.239 -8.767 1.00 10.76 H new ATOM 0 HE21 GLN A 31 5.284 -1.496 -10.325 1.00 14.76 H new ATOM 0 HE22 GLN A 31 6.134 -3.023 -10.585 1.00 14.76 H new ATOM 507 N ASP A 32 4.472 2.686 -9.476 1.00 10.93 N ATOM 508 CA ASP A 32 4.313 3.504 -10.638 1.00 14.01 C ATOM 509 C ASP A 32 4.520 4.917 -10.212 1.00 14.04 C ATOM 510 O ASP A 32 5.303 5.558 -10.912 1.00 13.39 O ATOM 511 CB ASP A 32 2.896 3.116 -11.092 1.00 18.01 C ATOM 512 CG ASP A 32 2.633 3.732 -12.459 1.00 24.33 C ATOM 513 OD1 ASP A 32 2.520 4.987 -12.479 1.00 25.17 O ATOM 514 OD2 ASP A 32 2.607 3.025 -13.501 1.00 26.29 O ATOM 0 H ASP A 32 3.608 2.280 -9.118 1.00 10.93 H new ATOM 0 HA ASP A 32 5.007 3.376 -11.469 1.00 14.01 H new ATOM 0 HB2 ASP A 32 2.799 2.031 -11.142 1.00 18.01 H new ATOM 0 HB3 ASP A 32 2.159 3.469 -10.371 1.00 18.01 H new ATOM 519 N LYS A 33 3.806 5.424 -9.192 1.00 14.22 N ATOM 520 CA LYS A 33 3.768 6.783 -8.748 1.00 14.00 C ATOM 521 C LYS A 33 5.027 7.195 -8.066 1.00 12.37 C ATOM 522 O LYS A 33 5.666 8.180 -8.434 1.00 12.17 O ATOM 523 CB LYS A 33 2.562 6.842 -7.795 1.00 18.62 C ATOM 524 CG LYS A 33 1.234 6.884 -8.554 1.00 24.00 C ATOM 525 CD LYS A 33 0.009 6.718 -7.652 1.00 27.61 C ATOM 526 CE LYS A 33 -1.293 6.571 -8.443 1.00 27.64 C ATOM 527 NZ LYS A 33 -1.813 7.894 -8.854 1.00 30.06 N ATOM 0 H LYS A 33 3.201 4.827 -8.628 1.00 14.22 H new ATOM 0 HA LYS A 33 3.673 7.476 -9.584 1.00 14.00 H new ATOM 0 HB2 LYS A 33 2.577 5.973 -7.137 1.00 18.62 H new ATOM 0 HB3 LYS A 33 2.645 7.724 -7.160 1.00 18.62 H new ATOM 0 HG2 LYS A 33 1.158 7.833 -9.085 1.00 24.00 H new ATOM 0 HG3 LYS A 33 1.230 6.096 -9.307 1.00 24.00 H new ATOM 0 HD2 LYS A 33 0.145 5.841 -7.019 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -0.069 7.580 -6.990 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -1.120 5.954 -9.325 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -2.037 6.056 -7.835 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -2.696 7.769 -9.389 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.999 8.472 -8.009 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.110 8.372 -9.453 1.00 30.06 H new ATOM 541 N GLU A 34 5.374 6.457 -6.996 1.00 10.11 N ATOM 542 CA GLU A 34 6.379 6.881 -6.070 1.00 10.07 C ATOM 543 C GLU A 34 7.688 6.310 -6.496 1.00 9.32 C ATOM 544 O GLU A 34 8.701 7.007 -6.453 1.00 11.61 O ATOM 545 CB GLU A 34 6.135 6.455 -4.613 1.00 14.77 C ATOM 546 CG GLU A 34 4.904 7.111 -3.984 1.00 18.75 C ATOM 547 CD GLU A 34 5.068 8.617 -3.834 1.00 22.28 C ATOM 548 OE1 GLU A 34 5.848 9.081 -2.959 1.00 25.19 O ATOM 549 OE2 GLU A 34 4.338 9.371 -4.531 1.00 21.95 O ATOM 0 H GLU A 34 4.953 5.556 -6.770 1.00 10.11 H new ATOM 0 HA GLU A 34 6.359 7.971 -6.087 1.00 10.07 H new ATOM 0 HB2 GLU A 34 6.020 5.372 -4.574 1.00 14.77 H new ATOM 0 HB3 GLU A 34 7.014 6.704 -4.018 1.00 14.77 H new ATOM 0 HG2 GLU A 34 4.029 6.902 -4.599 1.00 18.75 H new ATOM 0 HG3 GLU A 34 4.719 6.668 -3.005 1.00 18.75 H new ATOM 556 N GLY A 35 7.648 5.056 -6.980 1.00 7.22 N ATOM 557 CA GLY A 35 8.844 4.337 -7.289 1.00 6.29 C ATOM 558 C GLY A 35 9.458 3.419 -6.288 1.00 6.93 C ATOM 559 O GLY A 35 10.669 3.208 -6.270 1.00 7.41 O ATOM 0 H GLY A 35 6.786 4.540 -7.157 1.00 7.22 H new ATOM 0 HA2 GLY A 35 8.642 3.748 -8.184 1.00 6.29 H new ATOM 0 HA3 GLY A 35 9.602 5.074 -7.556 1.00 6.29 H new ATOM 563 N ILE A 36 8.644 2.686 -5.508 1.00 5.86 N ATOM 564 CA ILE A 36 9.140 1.655 -4.651 1.00 6.07 C ATOM 565 C ILE A 36 8.957 0.342 -5.332 1.00 6.36 C ATOM 566 O ILE A 36 7.829 0.047 -5.725 1.00 6.18 O ATOM 567 CB ILE A 36 8.529 1.736 -3.283 1.00 7.47 C ATOM 568 CG1 ILE A 36 8.531 3.192 -2.788 1.00 8.52 C ATOM 569 CG2 ILE A 36 9.345 0.831 -2.344 1.00 7.36 C ATOM 570 CD1 ILE A 36 7.648 3.489 -1.577 1.00 9.49 C ATOM 0 H ILE A 36 7.632 2.810 -5.471 1.00 5.86 H new ATOM 0 HA ILE A 36 10.208 1.784 -4.475 1.00 6.07 H new ATOM 0 HB ILE A 36 7.492 1.400 -3.306 1.00 7.47 H new ATOM 0 HG12 ILE A 36 9.556 3.470 -2.542 1.00 8.52 H new ATOM 0 HG13 ILE A 36 8.215 3.835 -3.610 1.00 8.52 H new ATOM 0 HG21 ILE A 36 8.921 0.872 -1.341 1.00 7.36 H new ATOM 0 HG22 ILE A 36 9.314 -0.195 -2.710 1.00 7.36 H new ATOM 0 HG23 ILE A 36 10.379 1.175 -2.315 1.00 7.36 H new ATOM 0 HD11 ILE A 36 7.729 4.545 -1.318 1.00 9.49 H new ATOM 0 HD12 ILE A 36 6.611 3.252 -1.816 1.00 9.49 H new ATOM 0 HD13 ILE A 36 7.973 2.882 -0.732 1.00 9.49 H new ATOM 582 N PRO A 37 9.940 -0.496 -5.479 1.00 8.65 N ATOM 583 CA PRO A 37 9.727 -1.796 -6.046 1.00 9.18 C ATOM 584 C PRO A 37 8.873 -2.630 -5.153 1.00 9.85 C ATOM 585 O PRO A 37 9.106 -2.364 -3.975 1.00 8.51 O ATOM 586 CB PRO A 37 11.124 -2.395 -6.188 1.00 11.42 C ATOM 587 CG PRO A 37 11.978 -1.173 -6.563 1.00 9.27 C ATOM 588 CD PRO A 37 11.325 -0.097 -5.680 1.00 8.33 C ATOM 0 HA PRO A 37 9.206 -1.748 -7.002 1.00 9.18 H new ATOM 0 HB2 PRO A 37 11.463 -2.857 -5.261 1.00 11.42 H new ATOM 0 HB3 PRO A 37 11.158 -3.165 -6.959 1.00 11.42 H new ATOM 0 HG2 PRO A 37 13.033 -1.317 -6.330 1.00 9.27 H new ATOM 0 HG3 PRO A 37 11.916 -0.933 -7.624 1.00 9.27 H new ATOM 0 HD2 PRO A 37 11.845 -0.013 -4.726 1.00 8.33 H new ATOM 0 HD3 PRO A 37 11.379 0.881 -6.159 1.00 8.33 H new ATOM 596 N PRO A 38 7.914 -3.438 -5.494 1.00 8.71 N ATOM 597 CA PRO A 38 6.911 -3.891 -4.575 1.00 9.08 C ATOM 598 C PRO A 38 7.264 -5.042 -3.697 1.00 9.28 C ATOM 599 O PRO A 38 6.561 -5.239 -2.707 1.00 6.50 O ATOM 600 CB PRO A 38 5.778 -4.440 -5.439 1.00 10.31 C ATOM 601 CG PRO A 38 6.384 -4.814 -6.801 1.00 10.81 C ATOM 602 CD PRO A 38 7.516 -3.776 -6.853 1.00 12.00 C ATOM 0 HA PRO A 38 6.708 -3.037 -3.929 1.00 9.08 H new ATOM 0 HB2 PRO A 38 5.323 -5.311 -4.968 1.00 10.31 H new ATOM 0 HB3 PRO A 38 4.991 -3.696 -5.560 1.00 10.31 H new ATOM 0 HG2 PRO A 38 6.751 -5.840 -6.831 1.00 10.81 H new ATOM 0 HG3 PRO A 38 5.675 -4.705 -7.622 1.00 10.81 H new ATOM 0 HD2 PRO A 38 8.367 -4.174 -7.406 1.00 12.00 H new ATOM 0 HD3 PRO A 38 7.183 -2.882 -7.381 1.00 12.00 H new ATOM 610 N ASP A 39 8.430 -5.671 -3.929 1.00 11.20 N ATOM 611 CA ASP A 39 9.137 -6.654 -3.168 1.00 14.96 C ATOM 612 C ASP A 39 9.667 -6.134 -1.876 1.00 13.99 C ATOM 613 O ASP A 39 9.593 -6.658 -0.765 1.00 13.75 O ATOM 614 CB ASP A 39 10.265 -7.222 -4.045 1.00 24.16 C ATOM 615 CG ASP A 39 10.623 -8.658 -3.692 1.00 31.06 C ATOM 616 OD1 ASP A 39 9.675 -9.488 -3.728 1.00 35.55 O ATOM 617 OD2 ASP A 39 11.812 -8.982 -3.430 1.00 34.22 O ATOM 0 H ASP A 39 8.949 -5.452 -4.779 1.00 11.20 H new ATOM 0 HA ASP A 39 8.435 -7.441 -2.890 1.00 14.96 H new ATOM 0 HB2 ASP A 39 9.964 -7.175 -5.091 1.00 24.16 H new ATOM 0 HB3 ASP A 39 11.151 -6.596 -3.940 1.00 24.16 H new ATOM 622 N GLN A 40 10.012 -4.838 -1.973 1.00 11.60 N ATOM 623 CA GLN A 40 10.315 -4.017 -0.842 1.00 10.76 C ATOM 624 C GLN A 40 9.175 -3.690 0.059 1.00 8.01 C ATOM 625 O GLN A 40 9.285 -3.797 1.280 1.00 8.96 O ATOM 626 CB GLN A 40 11.015 -2.680 -1.142 1.00 11.14 C ATOM 627 CG GLN A 40 12.124 -2.766 -2.192 1.00 14.85 C ATOM 628 CD GLN A 40 12.668 -1.346 -2.267 1.00 16.11 C ATOM 629 OE1 GLN A 40 12.169 -0.378 -1.694 1.00 20.52 O ATOM 630 NE2 GLN A 40 13.773 -1.165 -3.038 1.00 18.16 N ATOM 0 H GLN A 40 10.082 -4.347 -2.864 1.00 11.60 H new ATOM 0 HA GLN A 40 11.004 -4.696 -0.339 1.00 10.76 H new ATOM 0 HB2 GLN A 40 10.268 -1.961 -1.479 1.00 11.14 H new ATOM 0 HB3 GLN A 40 11.438 -2.290 -0.216 1.00 11.14 H new ATOM 0 HG2 GLN A 40 12.898 -3.475 -1.899 1.00 14.85 H new ATOM 0 HG3 GLN A 40 11.737 -3.097 -3.156 1.00 14.85 H new ATOM 0 HE21 GLN A 40 14.196 -1.960 -3.518 1.00 18.16 H new ATOM 0 HE22 GLN A 40 14.179 -0.235 -3.136 1.00 18.16 H new ATOM 639 N GLN A 41 8.053 -3.205 -0.502 1.00 6.52 N ATOM 640 CA GLN A 41 7.001 -2.627 0.275 1.00 3.87 C ATOM 641 C GLN A 41 6.330 -3.461 1.312 1.00 4.79 C ATOM 642 O GLN A 41 5.985 -4.585 0.949 1.00 6.34 O ATOM 643 CB GLN A 41 5.846 -2.217 -0.654 1.00 4.20 C ATOM 644 CG GLN A 41 6.224 -1.135 -1.666 1.00 3.20 C ATOM 645 CD GLN A 41 5.166 -0.835 -2.719 1.00 4.89 C ATOM 646 OE1 GLN A 41 3.944 -0.946 -2.635 1.00 5.21 O ATOM 647 NE2 GLN A 41 5.737 -0.498 -3.906 1.00 7.13 N ATOM 0 H GLN A 41 7.874 -3.214 -1.506 1.00 6.52 H new ATOM 0 HA GLN A 41 7.534 -1.829 0.792 1.00 3.87 H new ATOM 0 HB2 GLN A 41 5.494 -3.098 -1.192 1.00 4.20 H new ATOM 0 HB3 GLN A 41 5.013 -1.860 -0.048 1.00 4.20 H new ATOM 0 HG2 GLN A 41 6.446 -0.215 -1.125 1.00 3.20 H new ATOM 0 HG3 GLN A 41 7.141 -1.437 -2.171 1.00 3.20 H new ATOM 0 HE21 GLN A 41 6.750 -0.406 -3.976 1.00 7.13 H new ATOM 0 HE22 GLN A 41 5.152 -0.337 -4.726 1.00 7.13 H new ATOM 656 N ARG A 42 5.874 -2.992 2.487 1.00 5.73 N ATOM 657 CA ARG A 42 5.010 -3.638 3.425 1.00 6.97 C ATOM 658 C ARG A 42 3.815 -2.783 3.672 1.00 7.15 C ATOM 659 O ARG A 42 3.972 -1.698 4.230 1.00 7.33 O ATOM 660 CB ARG A 42 5.818 -3.871 4.713 1.00 13.23 C ATOM 661 CG ARG A 42 6.812 -5.031 4.632 1.00 21.27 C ATOM 662 CD ARG A 42 7.757 -4.978 5.834 1.00 26.14 C ATOM 663 NE ARG A 42 8.722 -6.101 5.666 1.00 32.26 N ATOM 664 CZ ARG A 42 9.974 -6.066 6.209 1.00 34.32 C ATOM 665 NH1 ARG A 42 10.256 -5.259 7.273 1.00 35.30 N ATOM 666 NH2 ARG A 42 10.944 -6.931 5.788 1.00 36.39 N ATOM 0 H ARG A 42 6.140 -2.062 2.811 1.00 5.73 H new ATOM 0 HA ARG A 42 4.651 -4.595 3.045 1.00 6.97 H new ATOM 0 HB2 ARG A 42 6.362 -2.958 4.957 1.00 13.23 H new ATOM 0 HB3 ARG A 42 5.125 -4.058 5.534 1.00 13.23 H new ATOM 0 HG2 ARG A 42 6.278 -5.981 4.617 1.00 21.27 H new ATOM 0 HG3 ARG A 42 7.382 -4.971 3.705 1.00 21.27 H new ATOM 0 HD2 ARG A 42 8.279 -4.022 5.875 1.00 26.14 H new ATOM 0 HD3 ARG A 42 7.203 -5.079 6.767 1.00 26.14 H new ATOM 0 HE ARG A 42 8.438 -6.921 5.129 1.00 32.26 H new ATOM 0 HH11 ARG A 42 9.526 -4.670 7.674 1.00 35.30 H new ATOM 0 HH12 ARG A 42 11.197 -5.245 7.667 1.00 35.30 H new ATOM 0 HH21 ARG A 42 10.737 -7.614 5.059 1.00 36.39 H new ATOM 0 HH22 ARG A 42 11.875 -6.894 6.202 1.00 36.39 H new ATOM 680 N LEU A 43 2.582 -3.254 3.415 1.00 4.65 N ATOM 681 CA LEU A 43 1.479 -2.373 3.643 1.00 3.51 C ATOM 682 C LEU A 43 0.853 -2.834 4.914 1.00 5.56 C ATOM 683 O LEU A 43 0.498 -4.004 5.054 1.00 4.19 O ATOM 684 CB LEU A 43 0.477 -2.259 2.482 1.00 3.74 C ATOM 685 CG LEU A 43 0.992 -1.364 1.342 1.00 6.32 C ATOM 686 CD1 LEU A 43 0.214 -1.514 0.024 1.00 6.41 C ATOM 687 CD2 LEU A 43 1.078 0.107 1.783 1.00 9.55 C ATOM 0 H LEU A 43 2.354 -4.187 3.070 1.00 4.65 H new ATOM 0 HA LEU A 43 1.841 -1.347 3.717 1.00 3.51 H new ATOM 0 HB2 LEU A 43 0.265 -3.254 2.090 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.464 -1.857 2.857 1.00 3.74 H new ATOM 0 HG LEU A 43 1.999 -1.719 1.123 1.00 6.32 H new ATOM 0 HD11 LEU A 43 0.640 -0.849 -0.728 1.00 6.41 H new ATOM 0 HD12 LEU A 43 0.282 -2.545 -0.323 1.00 6.41 H new ATOM 0 HD13 LEU A 43 -0.832 -1.254 0.187 1.00 6.41 H new ATOM 0 HD21 LEU A 43 1.445 0.714 0.955 1.00 9.55 H new ATOM 0 HD22 LEU A 43 0.089 0.457 2.079 1.00 9.55 H new ATOM 0 HD23 LEU A 43 1.761 0.194 2.628 1.00 9.55 H new ATOM 699 N ILE A 44 0.768 -1.959 5.932 1.00 4.58 N ATOM 700 CA ILE A 44 0.378 -2.420 7.228 1.00 5.55 C ATOM 701 C ILE A 44 -0.883 -1.665 7.471 1.00 5.46 C ATOM 702 O ILE A 44 -1.034 -0.453 7.329 1.00 6.04 O ATOM 703 CB ILE A 44 1.425 -2.221 8.284 1.00 6.80 C ATOM 704 CG1 ILE A 44 2.867 -2.522 7.844 1.00 10.31 C ATOM 705 CG2 ILE A 44 1.098 -2.991 9.575 1.00 7.39 C ATOM 706 CD1 ILE A 44 3.954 -2.493 8.918 1.00 13.90 C ATOM 0 H ILE A 44 0.963 -0.960 5.863 1.00 4.58 H new ATOM 0 HA ILE A 44 0.239 -3.500 7.272 1.00 5.55 H new ATOM 0 HB ILE A 44 1.389 -1.149 8.479 1.00 6.80 H new ATOM 0 HG12 ILE A 44 2.878 -3.509 7.381 1.00 10.31 H new ATOM 0 HG13 ILE A 44 3.139 -1.804 7.071 1.00 10.31 H new ATOM 0 HG21 ILE A 44 1.883 -2.817 10.311 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.144 -2.645 9.973 1.00 7.39 H new ATOM 0 HG23 ILE A 44 1.035 -4.057 9.357 1.00 7.39 H new ATOM 0 HD11 ILE A 44 4.919 -2.723 8.466 1.00 13.90 H new ATOM 0 HD12 ILE A 44 3.992 -1.502 9.370 1.00 13.90 H new ATOM 0 HD13 ILE A 44 3.727 -3.233 9.685 1.00 13.90 H new ATOM 718 N PHE A 45 -1.965 -2.364 7.857 1.00 6.75 N ATOM 719 CA PHE A 45 -3.169 -1.746 8.318 1.00 4.70 C ATOM 720 C PHE A 45 -3.199 -1.914 9.798 1.00 6.34 C ATOM 721 O PHE A 45 -3.418 -2.994 10.344 1.00 5.45 O ATOM 722 CB PHE A 45 -4.390 -2.281 7.550 1.00 5.51 C ATOM 723 CG PHE A 45 -5.677 -1.697 8.022 1.00 5.98 C ATOM 724 CD1 PHE A 45 -5.942 -0.348 8.010 1.00 6.86 C ATOM 725 CD2 PHE A 45 -6.666 -2.549 8.454 1.00 5.87 C ATOM 726 CE1 PHE A 45 -7.126 0.172 8.478 1.00 6.68 C ATOM 727 CE2 PHE A 45 -7.902 -2.061 8.810 1.00 6.64 C ATOM 728 CZ PHE A 45 -8.108 -0.704 8.879 1.00 6.84 C ATOM 0 H PHE A 45 -2.004 -3.383 7.848 1.00 6.75 H new ATOM 0 HA PHE A 45 -3.203 -0.676 8.112 1.00 4.70 H new ATOM 0 HB2 PHE A 45 -4.267 -2.066 6.489 1.00 5.51 H new ATOM 0 HB3 PHE A 45 -4.430 -3.365 7.653 1.00 5.51 H new ATOM 0 HD1 PHE A 45 -5.195 0.327 7.620 1.00 6.86 H new ATOM 0 HD2 PHE A 45 -6.471 -3.610 8.514 1.00 5.87 H new ATOM 0 HE1 PHE A 45 -7.281 1.240 8.529 1.00 6.68 H new ATOM 0 HE2 PHE A 45 -8.709 -2.743 9.035 1.00 6.64 H new ATOM 0 HZ PHE A 45 -9.048 -0.323 9.251 1.00 6.84 H new ATOM 738 N ALA A 46 -2.944 -0.830 10.553 1.00 6.53 N ATOM 739 CA ALA A 46 -2.758 -0.837 11.970 1.00 7.15 C ATOM 740 C ALA A 46 -1.481 -1.415 12.476 1.00 9.00 C ATOM 741 O ALA A 46 -0.396 -0.837 12.488 1.00 11.15 O ATOM 742 CB ALA A 46 -3.989 -1.323 12.755 1.00 8.99 C ATOM 0 H ALA A 46 -2.863 0.104 10.150 1.00 6.53 H new ATOM 0 HA ALA A 46 -2.647 0.226 12.186 1.00 7.15 H new ATOM 0 HB1 ALA A 46 -3.772 -1.300 13.823 1.00 8.99 H new ATOM 0 HB2 ALA A 46 -4.836 -0.671 12.543 1.00 8.99 H new ATOM 0 HB3 ALA A 46 -4.232 -2.343 12.456 1.00 8.99 H new ATOM 748 N GLY A 47 -1.597 -2.730 12.732 1.00 9.35 N ATOM 749 CA GLY A 47 -0.456 -3.552 12.993 1.00 11.68 C ATOM 750 C GLY A 47 -0.322 -4.652 11.997 1.00 11.14 C ATOM 751 O GLY A 47 0.712 -5.280 11.774 1.00 13.93 O ATOM 0 H GLY A 47 -2.487 -3.227 12.758 1.00 9.35 H new ATOM 0 HA2 GLY A 47 0.444 -2.938 12.978 1.00 11.68 H new ATOM 0 HA3 GLY A 47 -0.536 -3.977 13.994 1.00 11.68 H new ATOM 755 N LYS A 48 -1.410 -4.986 11.281 1.00 10.47 N ATOM 756 CA LYS A 48 -1.471 -6.198 10.523 1.00 8.82 C ATOM 757 C LYS A 48 -0.943 -6.003 9.144 1.00 7.68 C ATOM 758 O LYS A 48 -1.380 -5.170 8.351 1.00 6.47 O ATOM 759 CB LYS A 48 -2.868 -6.839 10.484 1.00 9.74 C ATOM 760 CG LYS A 48 -2.895 -8.349 10.733 1.00 14.14 C ATOM 761 CD LYS A 48 -4.294 -8.963 10.818 1.00 16.32 C ATOM 762 CE LYS A 48 -4.413 -10.465 11.085 1.00 20.04 C ATOM 763 NZ LYS A 48 -3.779 -11.326 10.062 1.00 23.92 N ATOM 0 H LYS A 48 -2.252 -4.413 11.227 1.00 10.47 H new ATOM 0 HA LYS A 48 -0.829 -6.902 11.052 1.00 8.82 H new ATOM 0 HB2 LYS A 48 -3.496 -6.352 11.230 1.00 9.74 H new ATOM 0 HB3 LYS A 48 -3.316 -6.639 9.511 1.00 9.74 H new ATOM 0 HG2 LYS A 48 -2.345 -8.844 9.933 1.00 14.14 H new ATOM 0 HG3 LYS A 48 -2.365 -8.559 11.662 1.00 14.14 H new ATOM 0 HD2 LYS A 48 -4.838 -8.441 11.605 1.00 16.32 H new ATOM 0 HD3 LYS A 48 -4.808 -8.750 9.880 1.00 16.32 H new ATOM 0 HE2 LYS A 48 -3.965 -10.685 12.054 1.00 20.04 H new ATOM 0 HE3 LYS A 48 -5.469 -10.725 11.156 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 -3.907 -12.325 10.321 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 -4.221 -11.149 9.137 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 -2.763 -11.110 10.008 1.00 23.92 H new ATOM 777 N GLN A 49 0.095 -6.745 8.718 1.00 8.89 N ATOM 778 CA GLN A 49 0.678 -6.612 7.419 1.00 7.18 C ATOM 779 C GLN A 49 -0.162 -7.342 6.428 1.00 8.23 C ATOM 780 O GLN A 49 -0.342 -8.543 6.628 1.00 9.70 O ATOM 781 CB GLN A 49 2.123 -7.139 7.427 1.00 11.67 C ATOM 782 CG GLN A 49 3.070 -6.890 6.251 1.00 15.82 C ATOM 783 CD GLN A 49 4.469 -7.441 6.486 1.00 20.21 C ATOM 784 OE1 GLN A 49 5.177 -7.035 7.406 1.00 23.23 O ATOM 785 NE2 GLN A 49 4.887 -8.285 5.504 1.00 20.67 N ATOM 0 H GLN A 49 0.542 -7.458 9.294 1.00 8.89 H new ATOM 0 HA GLN A 49 0.714 -5.560 7.136 1.00 7.18 H new ATOM 0 HB2 GLN A 49 2.605 -6.729 8.315 1.00 11.67 H new ATOM 0 HB3 GLN A 49 2.066 -8.219 7.565 1.00 11.67 H new ATOM 0 HG2 GLN A 49 2.652 -7.345 5.353 1.00 15.82 H new ATOM 0 HG3 GLN A 49 3.134 -5.818 6.064 1.00 15.82 H new ATOM 0 HE21 GLN A 49 4.239 -8.578 4.773 1.00 20.67 H new ATOM 0 HE22 GLN A 49 5.849 -8.625 5.499 1.00 20.67 H new ATOM 794 N LEU A 50 -0.625 -6.586 5.417 1.00 6.51 N ATOM 795 CA LEU A 50 -1.377 -7.058 4.295 1.00 7.41 C ATOM 796 C LEU A 50 -0.613 -7.864 3.301 1.00 8.27 C ATOM 797 O LEU A 50 0.554 -7.609 3.010 1.00 8.34 O ATOM 798 CB LEU A 50 -1.958 -5.881 3.494 1.00 7.13 C ATOM 799 CG LEU A 50 -2.660 -4.840 4.381 1.00 7.53 C ATOM 800 CD1 LEU A 50 -3.432 -3.858 3.483 1.00 9.11 C ATOM 801 CD2 LEU A 50 -3.643 -5.450 5.394 1.00 8.14 C ATOM 0 H LEU A 50 -0.463 -5.580 5.381 1.00 6.51 H new ATOM 0 HA LEU A 50 -2.133 -7.693 4.757 1.00 7.41 H new ATOM 0 HB2 LEU A 50 -1.156 -5.395 2.939 1.00 7.13 H new ATOM 0 HB3 LEU A 50 -2.668 -6.263 2.760 1.00 7.13 H new ATOM 0 HG LEU A 50 -1.878 -4.342 4.955 1.00 7.53 H new ATOM 0 HD11 LEU A 50 -3.934 -3.115 4.103 1.00 9.11 H new ATOM 0 HD12 LEU A 50 -2.737 -3.358 2.809 1.00 9.11 H new ATOM 0 HD13 LEU A 50 -4.173 -4.404 2.900 1.00 9.11 H new ATOM 0 HD21 LEU A 50 -4.099 -4.654 5.983 1.00 8.14 H new ATOM 0 HD22 LEU A 50 -4.420 -5.998 4.862 1.00 8.14 H new ATOM 0 HD23 LEU A 50 -3.108 -6.131 6.056 1.00 8.14 H new ATOM 813 N GLU A 51 -1.272 -8.971 2.915 1.00 9.43 N ATOM 814 CA GLU A 51 -0.864 -10.007 2.018 1.00 11.90 C ATOM 815 C GLU A 51 -1.376 -9.771 0.639 1.00 11.49 C ATOM 816 O GLU A 51 -2.530 -9.401 0.424 1.00 9.88 O ATOM 817 CB GLU A 51 -1.420 -11.375 2.449 1.00 16.56 C ATOM 818 CG GLU A 51 -0.842 -11.727 3.821 1.00 26.06 C ATOM 819 CD GLU A 51 -1.126 -13.175 4.195 1.00 29.86 C ATOM 820 OE1 GLU A 51 -0.330 -14.061 3.785 1.00 33.44 O ATOM 821 OE2 GLU A 51 -2.076 -13.433 4.981 1.00 32.13 O ATOM 0 H GLU A 51 -2.206 -9.159 3.279 1.00 9.43 H new ATOM 0 HA GLU A 51 0.226 -10.000 2.038 1.00 11.90 H new ATOM 0 HB2 GLU A 51 -2.509 -11.344 2.494 1.00 16.56 H new ATOM 0 HB3 GLU A 51 -1.153 -12.139 1.719 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.235 -11.556 3.817 1.00 26.06 H new ATOM 0 HG3 GLU A 51 -1.267 -11.066 4.576 1.00 26.06 H new ATOM 828 N ASP A 52 -0.388 -9.882 -0.266 1.00 12.71 N ATOM 829 CA ASP A 52 -0.435 -9.444 -1.626 1.00 16.56 C ATOM 830 C ASP A 52 -1.608 -10.013 -2.348 1.00 15.83 C ATOM 831 O ASP A 52 -2.411 -9.307 -2.956 1.00 17.21 O ATOM 832 CB ASP A 52 0.869 -9.857 -2.330 1.00 21.05 C ATOM 833 CG ASP A 52 1.982 -9.431 -1.384 1.00 25.12 C ATOM 834 OD1 ASP A 52 2.418 -10.136 -0.435 1.00 28.37 O ATOM 835 OD2 ASP A 52 2.362 -8.235 -1.496 1.00 25.82 O ATOM 0 H ASP A 52 0.508 -10.309 -0.029 1.00 12.71 H new ATOM 0 HA ASP A 52 -0.541 -8.359 -1.636 1.00 16.56 H new ATOM 0 HB2 ASP A 52 0.896 -10.931 -2.512 1.00 21.05 H new ATOM 0 HB3 ASP A 52 0.966 -9.367 -3.299 1.00 21.05 H new ATOM 840 N GLY A 53 -1.909 -11.308 -2.145 1.00 15.00 N ATOM 841 CA GLY A 53 -2.960 -12.010 -2.814 1.00 11.77 C ATOM 842 C GLY A 53 -4.303 -11.879 -2.182 1.00 11.10 C ATOM 843 O GLY A 53 -5.253 -12.474 -2.689 1.00 11.25 O ATOM 0 H GLY A 53 -1.396 -11.892 -1.484 1.00 15.00 H new ATOM 0 HA2 GLY A 53 -3.021 -11.650 -3.841 1.00 11.77 H new ATOM 0 HA3 GLY A 53 -2.698 -13.067 -2.862 1.00 11.77 H new ATOM 847 N ARG A 54 -4.495 -11.071 -1.124 1.00 8.53 N ATOM 848 CA ARG A 54 -5.786 -10.874 -0.543 1.00 9.05 C ATOM 849 C ARG A 54 -6.348 -9.642 -1.165 1.00 8.96 C ATOM 850 O ARG A 54 -5.609 -8.821 -1.705 1.00 11.60 O ATOM 851 CB ARG A 54 -5.904 -10.929 0.990 1.00 7.97 C ATOM 852 CG ARG A 54 -5.807 -12.337 1.581 1.00 9.62 C ATOM 853 CD ARG A 54 -6.112 -12.449 3.076 1.00 12.20 C ATOM 854 NE ARG A 54 -6.056 -13.866 3.533 1.00 18.23 N ATOM 855 CZ ARG A 54 -6.472 -14.138 4.804 1.00 22.08 C ATOM 856 NH1 ARG A 54 -6.895 -13.174 5.673 1.00 23.38 N ATOM 857 NH2 ARG A 54 -6.379 -15.420 5.264 1.00 25.50 N ATOM 0 H ARG A 54 -3.747 -10.549 -0.667 1.00 8.53 H new ATOM 0 HA ARG A 54 -6.390 -11.751 -0.775 1.00 9.05 H new ATOM 0 HB2 ARG A 54 -5.119 -10.311 1.425 1.00 7.97 H new ATOM 0 HB3 ARG A 54 -6.857 -10.489 1.285 1.00 7.97 H new ATOM 0 HG2 ARG A 54 -6.493 -12.987 1.039 1.00 9.62 H new ATOM 0 HG3 ARG A 54 -4.801 -12.717 1.404 1.00 9.62 H new ATOM 0 HD2 ARG A 54 -5.396 -11.853 3.642 1.00 12.20 H new ATOM 0 HD3 ARG A 54 -7.100 -12.037 3.280 1.00 12.20 H new ATOM 0 HE ARG A 54 -5.719 -14.606 2.918 1.00 18.23 H new ATOM 0 HH11 ARG A 54 -6.910 -12.196 5.382 1.00 23.38 H new ATOM 0 HH12 ARG A 54 -7.196 -13.431 6.613 1.00 23.38 H new ATOM 0 HH21 ARG A 54 -6.004 -16.152 4.661 1.00 25.50 H new ATOM 0 HH22 ARG A 54 -6.684 -15.646 6.211 1.00 25.50 H new ATOM 871 N THR A 55 -7.670 -9.428 -1.042 1.00 9.05 N ATOM 872 CA THR A 55 -8.314 -8.193 -1.366 1.00 9.03 C ATOM 873 C THR A 55 -8.528 -7.253 -0.230 1.00 8.15 C ATOM 874 O THR A 55 -8.375 -7.594 0.942 1.00 5.91 O ATOM 875 CB THR A 55 -9.583 -8.324 -2.155 1.00 11.15 C ATOM 876 OG1 THR A 55 -10.651 -8.908 -1.424 1.00 11.95 O ATOM 877 CG2 THR A 55 -9.326 -9.210 -3.385 1.00 11.71 C ATOM 0 H THR A 55 -8.315 -10.142 -0.704 1.00 9.05 H new ATOM 0 HA THR A 55 -7.560 -7.745 -2.013 1.00 9.03 H new ATOM 0 HB THR A 55 -9.877 -7.310 -2.426 1.00 11.15 H new ATOM 0 HG1 THR A 55 -10.356 -9.758 -1.037 1.00 11.95 H new ATOM 0 HG21 THR A 55 -10.246 -9.308 -3.961 1.00 11.71 H new ATOM 0 HG22 THR A 55 -8.555 -8.755 -4.007 1.00 11.71 H new ATOM 0 HG23 THR A 55 -8.995 -10.196 -3.060 1.00 11.71 H new ATOM 885 N LEU A 56 -8.866 -5.986 -0.531 1.00 6.91 N ATOM 886 CA LEU A 56 -9.348 -4.977 0.360 1.00 8.29 C ATOM 887 C LEU A 56 -10.670 -5.339 0.944 1.00 8.05 C ATOM 888 O LEU A 56 -11.058 -4.943 2.042 1.00 10.17 O ATOM 889 CB LEU A 56 -9.380 -3.691 -0.483 1.00 6.60 C ATOM 890 CG LEU A 56 -7.964 -3.175 -0.790 1.00 7.73 C ATOM 891 CD1 LEU A 56 -7.938 -1.997 -1.778 1.00 8.64 C ATOM 892 CD2 LEU A 56 -7.060 -2.884 0.420 1.00 9.85 C ATOM 0 H LEU A 56 -8.794 -5.638 -1.487 1.00 6.91 H new ATOM 0 HA LEU A 56 -8.708 -4.851 1.233 1.00 8.29 H new ATOM 0 HB2 LEU A 56 -9.908 -3.882 -1.417 1.00 6.60 H new ATOM 0 HB3 LEU A 56 -9.940 -2.922 0.048 1.00 6.60 H new ATOM 0 HG LEU A 56 -7.520 -4.046 -1.273 1.00 7.73 H new ATOM 0 HD11 LEU A 56 -6.907 -1.686 -1.947 1.00 8.64 H new ATOM 0 HD12 LEU A 56 -8.384 -2.305 -2.724 1.00 8.64 H new ATOM 0 HD13 LEU A 56 -8.505 -1.163 -1.365 1.00 8.64 H new ATOM 0 HD21 LEU A 56 -6.091 -2.527 0.072 1.00 9.85 H new ATOM 0 HD22 LEU A 56 -7.524 -2.122 1.046 1.00 9.85 H new ATOM 0 HD23 LEU A 56 -6.924 -3.797 1.000 1.00 9.85 H new ATOM 904 N SER A 57 -11.533 -6.108 0.257 1.00 8.92 N ATOM 905 CA SER A 57 -12.813 -6.549 0.716 1.00 9.00 C ATOM 906 C SER A 57 -12.710 -7.517 1.844 1.00 9.44 C ATOM 907 O SER A 57 -13.415 -7.357 2.839 1.00 10.91 O ATOM 908 CB SER A 57 -13.772 -7.242 -0.267 1.00 10.32 C ATOM 909 OG SER A 57 -15.122 -7.379 0.152 1.00 13.59 O ATOM 0 H SER A 57 -11.321 -6.444 -0.683 1.00 8.92 H new ATOM 0 HA SER A 57 -13.233 -5.575 0.966 1.00 9.00 H new ATOM 0 HB2 SER A 57 -13.761 -6.685 -1.204 1.00 10.32 H new ATOM 0 HB3 SER A 57 -13.380 -8.236 -0.482 1.00 10.32 H new ATOM 0 HG SER A 57 -15.638 -7.830 -0.549 1.00 13.59 H new ATOM 915 N ASP A 58 -11.752 -8.454 1.729 1.00 9.11 N ATOM 916 CA ASP A 58 -11.367 -9.421 2.709 1.00 7.91 C ATOM 917 C ASP A 58 -10.909 -8.906 4.031 1.00 9.12 C ATOM 918 O ASP A 58 -11.247 -9.469 5.071 1.00 8.61 O ATOM 919 CB ASP A 58 -10.214 -10.288 2.176 1.00 8.41 C ATOM 920 CG ASP A 58 -10.475 -11.130 0.935 1.00 11.50 C ATOM 921 OD1 ASP A 58 -11.506 -11.852 0.973 1.00 11.70 O ATOM 922 OD2 ASP A 58 -9.637 -11.104 -0.005 1.00 10.05 O ATOM 0 H ASP A 58 -11.200 -8.541 0.875 1.00 9.11 H new ATOM 0 HA ASP A 58 -12.297 -9.962 2.881 1.00 7.91 H new ATOM 0 HB2 ASP A 58 -9.371 -9.631 1.964 1.00 8.41 H new ATOM 0 HB3 ASP A 58 -9.901 -10.959 2.976 1.00 8.41 H new ATOM 927 N TYR A 59 -10.082 -7.845 4.028 1.00 7.97 N ATOM 928 CA TYR A 59 -9.720 -7.139 5.217 1.00 8.45 C ATOM 929 C TYR A 59 -10.684 -6.109 5.698 1.00 10.98 C ATOM 930 O TYR A 59 -10.495 -5.486 6.741 1.00 12.95 O ATOM 931 CB TYR A 59 -8.386 -6.419 4.954 1.00 7.94 C ATOM 932 CG TYR A 59 -7.184 -7.264 4.704 1.00 6.91 C ATOM 933 CD1 TYR A 59 -6.802 -8.162 5.673 1.00 6.98 C ATOM 934 CD2 TYR A 59 -6.542 -7.158 3.493 1.00 4.59 C ATOM 935 CE1 TYR A 59 -5.698 -8.940 5.414 1.00 6.52 C ATOM 936 CE2 TYR A 59 -5.575 -8.090 3.197 1.00 5.39 C ATOM 937 CZ TYR A 59 -5.072 -8.897 4.191 1.00 6.76 C ATOM 938 OH TYR A 59 -3.910 -9.663 3.959 1.00 7.63 O ATOM 0 H TYR A 59 -9.656 -7.470 3.181 1.00 7.97 H new ATOM 0 HA TYR A 59 -9.682 -7.901 5.996 1.00 8.45 H new ATOM 0 HB2 TYR A 59 -8.521 -5.764 4.093 1.00 7.94 H new ATOM 0 HB3 TYR A 59 -8.175 -5.779 5.811 1.00 7.94 H new ATOM 0 HD1 TYR A 59 -7.347 -8.253 6.601 1.00 6.98 H new ATOM 0 HD2 TYR A 59 -6.789 -6.369 2.798 1.00 4.59 H new ATOM 0 HE1 TYR A 59 -5.317 -9.595 6.184 1.00 6.52 H new ATOM 0 HE2 TYR A 59 -5.211 -8.188 2.185 1.00 5.39 H new ATOM 0 HH TYR A 59 -3.938 -10.475 4.507 1.00 7.63 H new ATOM 948 N ASN A 60 -11.864 -5.964 5.070 1.00 12.38 N ATOM 949 CA ASN A 60 -12.879 -5.016 5.411 1.00 13.94 C ATOM 950 C ASN A 60 -12.366 -3.630 5.601 1.00 14.16 C ATOM 951 O ASN A 60 -12.475 -3.114 6.712 1.00 14.26 O ATOM 952 CB ASN A 60 -13.693 -5.496 6.624 1.00 19.23 C ATOM 953 CG ASN A 60 -14.132 -6.951 6.536 1.00 22.65 C ATOM 954 OD1 ASN A 60 -13.862 -7.651 7.510 1.00 25.45 O ATOM 955 ND2 ASN A 60 -14.731 -7.371 5.389 1.00 24.09 N ATOM 0 H ASN A 60 -12.125 -6.546 4.274 1.00 12.38 H new ATOM 0 HA ASN A 60 -13.545 -4.959 4.550 1.00 13.94 H new ATOM 0 HB2 ASN A 60 -13.096 -5.361 7.526 1.00 19.23 H new ATOM 0 HB3 ASN A 60 -14.576 -4.866 6.729 1.00 19.23 H new ATOM 0 HD21 ASN A 60 -14.999 -8.349 5.282 1.00 24.09 H new ATOM 0 HD22 ASN A 60 -14.912 -6.708 4.636 1.00 24.09 H new ATOM 962 N ILE A 61 -11.670 -3.118 4.570 1.00 11.08 N ATOM 963 CA ILE A 61 -11.081 -1.817 4.657 1.00 11.78 C ATOM 964 C ILE A 61 -12.074 -0.858 4.097 1.00 13.74 C ATOM 965 O ILE A 61 -12.390 -0.827 2.909 1.00 14.60 O ATOM 966 CB ILE A 61 -9.731 -1.789 4.004 1.00 11.80 C ATOM 967 CG1 ILE A 61 -8.764 -2.555 4.923 1.00 11.56 C ATOM 968 CG2 ILE A 61 -9.155 -0.419 3.609 1.00 13.29 C ATOM 969 CD1 ILE A 61 -7.439 -2.955 4.276 1.00 11.42 C ATOM 0 H ILE A 61 -11.516 -3.599 3.684 1.00 11.08 H new ATOM 0 HA ILE A 61 -10.871 -1.526 5.686 1.00 11.78 H new ATOM 0 HB ILE A 61 -9.861 -2.259 3.029 1.00 11.80 H new ATOM 0 HG12 ILE A 61 -8.553 -1.939 5.797 1.00 11.56 H new ATOM 0 HG13 ILE A 61 -9.263 -3.456 5.281 1.00 11.56 H new ATOM 0 HG21 ILE A 61 -8.176 -0.555 3.149 1.00 13.29 H new ATOM 0 HG22 ILE A 61 -9.825 0.067 2.900 1.00 13.29 H new ATOM 0 HG23 ILE A 61 -9.055 0.204 4.498 1.00 13.29 H new ATOM 0 HD11 ILE A 61 -6.826 -3.489 5.002 1.00 11.42 H new ATOM 0 HD12 ILE A 61 -7.633 -3.601 3.419 1.00 11.42 H new ATOM 0 HD13 ILE A 61 -6.911 -2.061 3.944 1.00 11.42 H new ATOM 981 N GLN A 62 -12.634 -0.014 4.982 1.00 13.97 N ATOM 982 CA GLN A 62 -13.516 1.064 4.658 1.00 15.52 C ATOM 983 C GLN A 62 -12.760 2.267 4.209 1.00 13.94 C ATOM 984 O GLN A 62 -11.532 2.273 4.275 1.00 12.15 O ATOM 985 CB GLN A 62 -14.485 1.386 5.808 1.00 19.53 C ATOM 986 CG GLN A 62 -15.191 0.129 6.320 1.00 26.38 C ATOM 987 CD GLN A 62 -16.011 0.369 7.579 1.00 30.61 C ATOM 988 OE1 GLN A 62 -15.946 1.370 8.291 1.00 33.23 O ATOM 989 NE2 GLN A 62 -16.843 -0.663 7.887 1.00 32.71 N ATOM 0 H GLN A 62 -12.460 -0.089 5.984 1.00 13.97 H new ATOM 0 HA GLN A 62 -14.131 0.737 3.820 1.00 15.52 H new ATOM 0 HB2 GLN A 62 -13.937 1.854 6.626 1.00 19.53 H new ATOM 0 HB3 GLN A 62 -15.228 2.108 5.467 1.00 19.53 H new ATOM 0 HG2 GLN A 62 -15.844 -0.256 5.537 1.00 26.38 H new ATOM 0 HG3 GLN A 62 -14.446 -0.641 6.521 1.00 26.38 H new ATOM 0 HE21 GLN A 62 -16.882 -1.484 7.283 1.00 32.71 H new ATOM 0 HE22 GLN A 62 -17.428 -0.615 8.721 1.00 32.71 H new ATOM 998 N LYS A 63 -13.447 3.256 3.610 1.00 11.73 N ATOM 999 CA LYS A 63 -12.872 4.397 2.967 1.00 11.97 C ATOM 1000 C LYS A 63 -12.099 5.290 3.875 1.00 10.41 C ATOM 1001 O LYS A 63 -12.300 5.242 5.087 1.00 9.59 O ATOM 1002 CB LYS A 63 -14.014 5.134 2.247 1.00 13.73 C ATOM 1003 CG LYS A 63 -14.955 5.883 3.193 1.00 16.98 C ATOM 1004 CD LYS A 63 -16.154 6.286 2.332 1.00 20.19 C ATOM 1005 CE LYS A 63 -17.171 7.191 3.029 1.00 23.42 C ATOM 1006 NZ LYS A 63 -17.728 6.524 4.227 1.00 25.97 N ATOM 0 H LYS A 63 -14.466 3.259 3.573 1.00 11.73 H new ATOM 0 HA LYS A 63 -12.119 4.059 2.255 1.00 11.97 H new ATOM 0 HB2 LYS A 63 -13.587 5.843 1.537 1.00 13.73 H new ATOM 0 HB3 LYS A 63 -14.592 4.413 1.669 1.00 13.73 H new ATOM 0 HG2 LYS A 63 -15.263 5.249 4.025 1.00 16.98 H new ATOM 0 HG3 LYS A 63 -14.467 6.758 3.622 1.00 16.98 H new ATOM 0 HD2 LYS A 63 -15.788 6.795 1.440 1.00 20.19 H new ATOM 0 HD3 LYS A 63 -16.663 5.382 1.997 1.00 20.19 H new ATOM 0 HE2 LYS A 63 -16.695 8.128 3.317 1.00 23.42 H new ATOM 0 HE3 LYS A 63 -17.976 7.442 2.338 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 -18.441 7.140 4.667 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 -18.171 5.625 3.949 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 -16.964 6.338 4.907 1.00 25.97 H new ATOM 1020 N GLU A 64 -11.189 6.111 3.321 1.00 10.04 N ATOM 1021 CA GLU A 64 -10.316 6.999 4.024 1.00 10.94 C ATOM 1022 C GLU A 64 -9.395 6.379 5.017 1.00 9.74 C ATOM 1023 O GLU A 64 -8.858 6.984 5.944 1.00 9.42 O ATOM 1024 CB GLU A 64 -11.031 8.254 4.553 1.00 18.31 C ATOM 1025 CG GLU A 64 -11.707 8.974 3.385 1.00 24.16 C ATOM 1026 CD GLU A 64 -12.299 10.232 4.004 1.00 29.00 C ATOM 1027 OE1 GLU A 64 -11.555 11.174 4.385 1.00 31.72 O ATOM 1028 OE2 GLU A 64 -13.556 10.273 4.085 1.00 32.61 O ATOM 0 H GLU A 64 -11.055 6.157 2.311 1.00 10.04 H new ATOM 0 HA GLU A 64 -9.630 7.331 3.245 1.00 10.94 H new ATOM 0 HB2 GLU A 64 -11.772 7.977 5.303 1.00 18.31 H new ATOM 0 HB3 GLU A 64 -10.316 8.917 5.040 1.00 18.31 H new ATOM 0 HG2 GLU A 64 -10.990 9.217 2.600 1.00 24.16 H new ATOM 0 HG3 GLU A 64 -12.480 8.354 2.930 1.00 24.16 H new ATOM 1035 N SER A 65 -9.103 5.084 4.797 1.00 6.85 N ATOM 1036 CA SER A 65 -8.209 4.302 5.594 1.00 6.90 C ATOM 1037 C SER A 65 -6.770 4.567 5.314 1.00 4.72 C ATOM 1038 O SER A 65 -6.262 4.400 4.207 1.00 3.91 O ATOM 1039 CB SER A 65 -8.408 2.781 5.487 1.00 7.28 C ATOM 1040 OG SER A 65 -9.542 2.387 6.245 1.00 10.56 O ATOM 0 H SER A 65 -9.511 4.557 4.025 1.00 6.85 H new ATOM 0 HA SER A 65 -8.470 4.629 6.600 1.00 6.90 H new ATOM 0 HB2 SER A 65 -8.540 2.495 4.443 1.00 7.28 H new ATOM 0 HB3 SER A 65 -7.520 2.263 5.849 1.00 7.28 H new ATOM 0 HG SER A 65 -10.324 2.328 5.657 1.00 10.56 H new ATOM 1046 N THR A 66 -6.045 4.897 6.398 1.00 4.48 N ATOM 1047 CA THR A 66 -4.628 5.093 6.424 1.00 3.80 C ATOM 1048 C THR A 66 -3.887 3.802 6.484 1.00 4.60 C ATOM 1049 O THR A 66 -4.123 3.051 7.430 1.00 5.33 O ATOM 1050 CB THR A 66 -4.190 5.932 7.587 1.00 2.85 C ATOM 1051 OG1 THR A 66 -4.938 7.136 7.500 1.00 2.15 O ATOM 1052 CG2 THR A 66 -2.682 6.228 7.517 1.00 3.40 C ATOM 0 H THR A 66 -6.475 5.035 7.312 1.00 4.48 H new ATOM 0 HA THR A 66 -4.394 5.611 5.494 1.00 3.80 H new ATOM 0 HB THR A 66 -4.363 5.417 8.532 1.00 2.85 H new ATOM 0 HG1 THR A 66 -4.693 7.728 8.242 1.00 2.15 H new ATOM 0 HG21 THR A 66 -2.391 6.838 8.372 1.00 3.40 H new ATOM 0 HG22 THR A 66 -2.126 5.291 7.534 1.00 3.40 H new ATOM 0 HG23 THR A 66 -2.459 6.765 6.595 1.00 3.40 H new ATOM 1060 N LEU A 67 -2.939 3.576 5.557 1.00 4.17 N ATOM 1061 CA LEU A 67 -2.007 2.492 5.597 1.00 3.85 C ATOM 1062 C LEU A 67 -0.684 3.021 6.032 1.00 3.80 C ATOM 1063 O LEU A 67 -0.341 4.168 5.750 1.00 5.54 O ATOM 1064 CB LEU A 67 -1.820 1.918 4.183 1.00 7.18 C ATOM 1065 CG LEU A 67 -3.025 1.181 3.573 1.00 9.67 C ATOM 1066 CD1 LEU A 67 -2.647 0.720 2.156 1.00 11.66 C ATOM 1067 CD2 LEU A 67 -3.662 0.063 4.416 1.00 8.12 C ATOM 0 H LEU A 67 -2.817 4.177 4.742 1.00 4.17 H new ATOM 0 HA LEU A 67 -2.378 1.725 6.277 1.00 3.85 H new ATOM 0 HB2 LEU A 67 -1.548 2.737 3.516 1.00 7.18 H new ATOM 0 HB3 LEU A 67 -0.975 1.230 4.204 1.00 7.18 H new ATOM 0 HG LEU A 67 -3.839 1.906 3.543 1.00 9.67 H new ATOM 0 HD11 LEU A 67 -3.490 0.195 1.707 1.00 11.66 H new ATOM 0 HD12 LEU A 67 -2.394 1.588 1.547 1.00 11.66 H new ATOM 0 HD13 LEU A 67 -1.789 0.050 2.208 1.00 11.66 H new ATOM 0 HD21 LEU A 67 -4.499 -0.372 3.870 1.00 8.12 H new ATOM 0 HD22 LEU A 67 -2.919 -0.709 4.617 1.00 8.12 H new ATOM 0 HD23 LEU A 67 -4.020 0.477 5.359 1.00 8.12 H new ATOM 1079 N HIS A 68 0.116 2.177 6.707 1.00 2.94 N ATOM 1080 CA HIS A 68 1.485 2.457 7.013 1.00 4.17 C ATOM 1081 C HIS A 68 2.299 1.694 6.026 1.00 5.32 C ATOM 1082 O HIS A 68 2.215 0.471 5.929 1.00 7.70 O ATOM 1083 CB HIS A 68 2.039 2.088 8.400 1.00 5.57 C ATOM 1084 CG HIS A 68 0.972 2.675 9.275 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.872 3.998 9.654 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.151 2.055 9.726 1.00 12.79 C ATOM 1087 CE1 HIS A 68 -0.303 4.085 10.332 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -0.964 2.945 10.399 1.00 16.30 N ATOM 0 H HIS A 68 -0.200 1.270 7.051 1.00 2.94 H new ATOM 0 HA HIS A 68 1.543 3.545 6.984 1.00 4.17 H new ATOM 0 HB2 HIS A 68 2.141 1.011 8.534 1.00 5.57 H new ATOM 0 HB3 HIS A 68 3.019 2.527 8.587 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -0.376 1.009 9.578 1.00 12.79 H new ATOM 0 HE1 HIS A 68 -0.662 5.002 10.775 1.00 14.75 H new ATOM 0 HE2 HIS A 68 -1.864 2.764 10.843 1.00 16.30 H new ATOM 1096 N LEU A 69 3.157 2.456 5.323 1.00 5.29 N ATOM 1097 CA LEU A 69 4.118 1.804 4.489 1.00 3.97 C ATOM 1098 C LEU A 69 5.378 1.732 5.281 1.00 5.07 C ATOM 1099 O LEU A 69 5.952 2.735 5.704 1.00 4.34 O ATOM 1100 CB LEU A 69 4.332 2.706 3.262 1.00 6.08 C ATOM 1101 CG LEU A 69 5.256 2.115 2.185 1.00 7.37 C ATOM 1102 CD1 LEU A 69 4.837 0.710 1.717 1.00 9.96 C ATOM 1103 CD2 LEU A 69 5.155 2.977 0.915 1.00 6.87 C ATOM 0 H LEU A 69 3.188 3.476 5.328 1.00 5.29 H new ATOM 0 HA LEU A 69 3.805 0.809 4.172 1.00 3.97 H new ATOM 0 HB2 LEU A 69 3.363 2.921 2.812 1.00 6.08 H new ATOM 0 HB3 LEU A 69 4.747 3.657 3.595 1.00 6.08 H new ATOM 0 HG LEU A 69 6.247 2.081 2.638 1.00 7.37 H new ATOM 0 HD11 LEU A 69 5.534 0.357 0.957 1.00 9.96 H new ATOM 0 HD12 LEU A 69 4.847 0.026 2.565 1.00 9.96 H new ATOM 0 HD13 LEU A 69 3.832 0.751 1.296 1.00 9.96 H new ATOM 0 HD21 LEU A 69 5.807 2.567 0.144 1.00 6.87 H new ATOM 0 HD22 LEU A 69 4.125 2.978 0.557 1.00 6.87 H new ATOM 0 HD23 LEU A 69 5.461 3.998 1.143 1.00 6.87 H new ATOM 1115 N VAL A 70 5.968 0.529 5.392 1.00 4.29 N ATOM 1116 CA VAL A 70 7.287 0.363 5.919 1.00 6.26 C ATOM 1117 C VAL A 70 8.081 -0.188 4.786 1.00 9.22 C ATOM 1118 O VAL A 70 7.537 -0.833 3.891 1.00 9.36 O ATOM 1119 CB VAL A 70 7.224 -0.419 7.198 1.00 8.69 C ATOM 1120 CG1 VAL A 70 8.584 -0.468 7.914 1.00 9.76 C ATOM 1121 CG2 VAL A 70 6.106 0.138 8.095 1.00 8.54 C ATOM 0 H VAL A 70 5.522 -0.344 5.111 1.00 4.29 H new ATOM 0 HA VAL A 70 7.793 1.272 6.244 1.00 6.26 H new ATOM 0 HB VAL A 70 6.982 -1.454 6.959 1.00 8.69 H new ATOM 0 HG11 VAL A 70 8.490 -1.044 8.834 1.00 9.76 H new ATOM 0 HG12 VAL A 70 9.321 -0.940 7.264 1.00 9.76 H new ATOM 0 HG13 VAL A 70 8.907 0.546 8.152 1.00 9.76 H new ATOM 0 HG21 VAL A 70 6.065 -0.434 9.022 1.00 8.54 H new ATOM 0 HG22 VAL A 70 6.309 1.184 8.322 1.00 8.54 H new ATOM 0 HG23 VAL A 70 5.150 0.058 7.577 1.00 8.54 H new ATOM 1131 N LEU A 71 9.411 0.014 4.785 1.00 12.71 N ATOM 1132 CA LEU A 71 10.302 -0.537 3.812 1.00 16.06 C ATOM 1133 C LEU A 71 11.045 -1.680 4.412 1.00 18.09 C ATOM 1134 O LEU A 71 10.899 -1.939 5.605 1.00 19.26 O ATOM 1135 CB LEU A 71 11.095 0.579 3.109 1.00 17.10 C ATOM 1136 CG LEU A 71 10.335 1.784 2.530 1.00 19.37 C ATOM 1137 CD1 LEU A 71 11.336 2.793 1.942 1.00 19.57 C ATOM 1138 CD2 LEU A 71 9.333 1.393 1.430 1.00 17.51 C ATOM 0 H LEU A 71 9.883 0.582 5.488 1.00 12.71 H new ATOM 0 HA LEU A 71 9.779 -0.996 2.973 1.00 16.06 H new ATOM 0 HB2 LEU A 71 11.825 0.962 3.822 1.00 17.10 H new ATOM 0 HB3 LEU A 71 11.655 0.121 2.294 1.00 17.10 H new ATOM 0 HG LEU A 71 9.771 2.220 3.354 1.00 19.37 H new ATOM 0 HD11 LEU A 71 10.795 3.646 1.532 1.00 19.57 H new ATOM 0 HD12 LEU A 71 12.011 3.135 2.726 1.00 19.57 H new ATOM 0 HD13 LEU A 71 11.912 2.315 1.150 1.00 19.57 H new ATOM 0 HD21 LEU A 71 8.829 2.287 1.062 1.00 17.51 H new ATOM 0 HD22 LEU A 71 9.864 0.912 0.609 1.00 17.51 H new ATOM 0 HD23 LEU A 71 8.595 0.703 1.839 1.00 17.51 H new