USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 629 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 22 THR OG1 : rot -42:sc= 1.08 USER MOD Set 1.2: A 25 ASN : amide:sc= 0.925 K(o=2,f=-1.3) USER MOD Set 2.1: A 7 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0 USER MOD Set 3.1: A 6 LYS NZ :NH3+ -169:sc= 1.25 (180deg=0) USER MOD Set 3.2: A 12 THR OG1 : rot 130:sc= 0.991 USER MOD Single : A 1 MET CE :methyl -168:sc= -0.136 (180deg=-0.168) USER MOD Single : A 1 MET N :NH3+ -165:sc= 1.4 (180deg=1.26) USER MOD Single : A 2 GLN : amide:sc= -0.0508 X(o=-0.051,f=0) USER MOD Single : A 11 LYS NZ :NH3+ 160:sc= 0.105 (180deg=-0.0598) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 175:sc= 1.59 (180deg=1.53) USER MOD Single : A 29 LYS NZ :NH3+ 165:sc= 0.821 (180deg=0.662) USER MOD Single : A 31 GLN : amide:sc= -0.01 X(o=-0.01,f=-0.01) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.0569 K(o=-0.057,f=-1) USER MOD Single : A 41 GLN : amide:sc= 0.622 K(o=0.62,f=-6!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=-0.25) USER MOD Single : A 55 THR OG1 : rot -56:sc= 1.47 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 60:sc= 0.0151 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 107:sc= 1.28 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.0755 X(o=-0.075,f=-0.044) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.446 -6.840 -5.384 1.00 9.67 N ATOM 2 CA MET A 1 11.301 -6.767 -3.889 1.00 10.38 C ATOM 3 C MET A 1 9.942 -7.207 -3.287 1.00 9.62 C ATOM 4 O MET A 1 8.921 -7.085 -3.969 1.00 9.62 O ATOM 5 CB MET A 1 11.676 -5.319 -3.538 1.00 13.77 C ATOM 6 CG MET A 1 12.076 -5.139 -2.017 1.00 16.29 C ATOM 7 SD MET A 1 12.488 -3.368 -1.552 1.00 17.17 S ATOM 8 CE MET A 1 10.766 -3.005 -1.144 1.00 16.11 C ATOM 0 H1 MET A 1 12.452 -6.769 -5.639 1.00 9.67 H new ATOM 0 H2 MET A 1 11.065 -7.745 -5.726 1.00 9.67 H new ATOM 0 H3 MET A 1 10.922 -6.056 -5.822 1.00 9.67 H new ATOM 0 HA MET A 1 11.954 -7.509 -3.430 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.507 -5.001 -4.167 1.00 13.77 H new ATOM 0 HB3 MET A 1 10.835 -4.665 -3.767 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.255 -5.489 -1.391 1.00 16.29 H new ATOM 0 HG3 MET A 1 12.936 -5.772 -1.799 1.00 16.29 H new ATOM 0 HE1 MET A 1 10.640 -1.929 -1.023 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.120 -3.358 -1.948 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.498 -3.509 -0.215 1.00 16.11 H new ATOM 20 N GLN A 2 9.962 -7.723 -2.043 1.00 9.27 N ATOM 21 CA GLN A 2 8.792 -8.321 -1.463 1.00 9.07 C ATOM 22 C GLN A 2 8.175 -7.649 -0.191 1.00 8.72 C ATOM 23 O GLN A 2 8.948 -7.381 0.750 1.00 8.22 O ATOM 24 CB GLN A 2 9.129 -9.824 -1.174 1.00 14.46 C ATOM 25 CG GLN A 2 8.001 -10.679 -0.493 1.00 17.01 C ATOM 26 CD GLN A 2 8.290 -12.156 -0.631 1.00 20.10 C ATOM 27 OE1 GLN A 2 8.639 -12.839 0.358 1.00 21.89 O ATOM 28 NE2 GLN A 2 8.215 -12.609 -1.861 1.00 19.49 N ATOM 0 H GLN A 2 10.784 -7.727 -1.439 1.00 9.27 H new ATOM 0 HA GLN A 2 8.002 -8.180 -2.201 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.395 -10.301 -2.117 1.00 14.46 H new ATOM 0 HB3 GLN A 2 10.014 -9.859 -0.538 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.926 -10.416 0.562 1.00 17.01 H new ATOM 0 HG3 GLN A 2 7.038 -10.448 -0.949 1.00 17.01 H new ATOM 0 HE21 GLN A 2 7.921 -11.989 -2.616 1.00 19.49 H new ATOM 0 HE22 GLN A 2 8.450 -13.581 -2.062 1.00 19.49 H new ATOM 37 N ILE A 3 6.898 -7.319 -0.143 1.00 5.87 N ATOM 38 CA ILE A 3 6.293 -6.692 1.037 1.00 5.07 C ATOM 39 C ILE A 3 5.007 -7.463 1.298 1.00 4.01 C ATOM 40 O ILE A 3 4.473 -8.098 0.426 1.00 4.61 O ATOM 41 CB ILE A 3 5.991 -5.186 0.778 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.167 -4.950 -0.508 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.389 -4.455 0.788 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.680 -3.491 -0.514 1.00 10.83 C ATOM 0 H ILE A 3 6.246 -7.473 -0.912 1.00 5.87 H new ATOM 0 HA ILE A 3 6.965 -6.727 1.894 1.00 5.07 H new ATOM 0 HB ILE A 3 5.347 -4.773 1.555 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.776 -5.150 -1.390 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.318 -5.633 -0.545 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.244 -3.389 0.611 1.00 5.58 H new ATOM 0 HG22 ILE A 3 7.868 -4.600 1.756 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.022 -4.870 0.004 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.096 -3.306 -1.416 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.059 -3.311 0.364 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.539 -2.821 -0.494 1.00 10.83 H new ATOM 56 N PHE A 4 4.547 -7.316 2.578 1.00 4.55 N ATOM 57 CA PHE A 4 3.375 -7.968 3.075 1.00 4.68 C ATOM 58 C PHE A 4 2.434 -6.902 3.558 1.00 5.30 C ATOM 59 O PHE A 4 2.806 -5.772 3.923 1.00 5.58 O ATOM 60 CB PHE A 4 3.679 -8.863 4.289 1.00 4.83 C ATOM 61 CG PHE A 4 4.803 -9.830 3.981 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.860 -10.696 2.862 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.936 -9.695 4.831 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.971 -11.406 2.581 1.00 9.10 C ATOM 65 CE2 PHE A 4 7.029 -10.565 4.524 1.00 10.61 C ATOM 66 CZ PHE A 4 7.069 -11.355 3.359 1.00 8.90 C ATOM 0 H PHE A 4 5.010 -6.728 3.271 1.00 4.55 H new ATOM 0 HA PHE A 4 2.965 -8.582 2.273 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.951 -8.243 5.143 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.784 -9.418 4.570 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.996 -10.790 2.221 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.968 -8.988 5.647 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.981 -12.036 1.704 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.858 -10.618 5.214 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.959 -11.907 3.096 1.00 8.90 H new ATOM 76 N VAL A 5 1.107 -7.095 3.325 1.00 4.44 N ATOM 77 CA VAL A 5 0.114 -5.999 3.438 1.00 3.87 C ATOM 78 C VAL A 5 -1.037 -6.551 4.190 1.00 4.93 C ATOM 79 O VAL A 5 -1.658 -7.486 3.682 1.00 6.84 O ATOM 80 CB VAL A 5 -0.388 -5.306 2.147 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.204 -4.009 2.513 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.797 -4.926 1.291 1.00 9.13 C ATOM 0 H VAL A 5 0.706 -7.994 3.060 1.00 4.44 H new ATOM 0 HA VAL A 5 0.644 -5.184 3.931 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.035 -5.993 1.601 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.553 -3.529 1.599 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.061 -4.280 3.130 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -0.564 -3.320 3.064 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.447 -4.438 0.381 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.441 -4.243 1.844 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.359 -5.823 1.029 1.00 9.13 H new ATOM 92 N LYS A 6 -1.365 -6.045 5.433 1.00 6.04 N ATOM 93 CA LYS A 6 -2.331 -6.510 6.406 1.00 6.12 C ATOM 94 C LYS A 6 -3.664 -5.764 6.155 1.00 6.57 C ATOM 95 O LYS A 6 -3.790 -4.547 6.272 1.00 5.76 O ATOM 96 CB LYS A 6 -1.800 -6.267 7.835 1.00 7.45 C ATOM 97 CG LYS A 6 -0.644 -7.223 8.290 1.00 11.12 C ATOM 98 CD LYS A 6 -1.146 -8.639 8.438 1.00 14.54 C ATOM 99 CE LYS A 6 -0.214 -9.572 9.236 1.00 18.84 C ATOM 100 NZ LYS A 6 0.592 -10.524 8.375 1.00 20.55 N ATOM 0 H LYS A 6 -0.887 -5.213 5.779 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.499 -7.582 6.304 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.447 -5.238 7.904 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.629 -6.367 8.535 1.00 7.45 H new ATOM 0 HG2 LYS A 6 0.166 -7.194 7.561 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -0.232 -6.877 9.238 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -2.120 -8.616 8.927 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -1.298 -9.062 7.445 1.00 14.54 H new ATOM 0 HE2 LYS A 6 0.471 -8.965 9.827 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -0.813 -10.152 9.938 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 1.048 -11.237 8.979 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.039 -10.997 7.697 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 1.320 -9.992 7.857 1.00 20.55 H new ATOM 114 N THR A 7 -4.791 -6.513 5.892 1.00 7.41 N ATOM 115 CA THR A 7 -6.134 -5.960 5.707 1.00 7.48 C ATOM 116 C THR A 7 -6.833 -5.665 6.982 1.00 8.75 C ATOM 117 O THR A 7 -6.350 -6.034 8.030 1.00 8.58 O ATOM 118 CB THR A 7 -7.059 -6.755 4.792 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.606 -7.942 5.415 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.206 -7.166 3.574 1.00 9.17 C ATOM 0 H THR A 7 -4.764 -7.529 5.806 1.00 7.41 H new ATOM 0 HA THR A 7 -5.919 -5.024 5.192 1.00 7.48 H new ATOM 0 HB THR A 7 -7.916 -6.136 4.528 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.190 -8.405 4.779 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.818 -7.742 2.879 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.832 -6.273 3.074 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.365 -7.775 3.907 1.00 9.17 H new ATOM 128 N LEU A 8 -8.007 -4.975 6.925 1.00 9.84 N ATOM 129 CA LEU A 8 -8.760 -4.690 8.140 1.00 14.15 C ATOM 130 C LEU A 8 -9.212 -5.938 8.933 1.00 17.37 C ATOM 131 O LEU A 8 -9.230 -5.978 10.165 1.00 17.01 O ATOM 132 CB LEU A 8 -10.057 -3.951 7.799 1.00 16.63 C ATOM 133 CG LEU A 8 -9.844 -2.423 7.427 1.00 18.88 C ATOM 134 CD1 LEU A 8 -11.212 -1.947 6.839 1.00 19.31 C ATOM 135 CD2 LEU A 8 -9.336 -1.601 8.656 1.00 18.59 C ATOM 0 H LEU A 8 -8.428 -4.622 6.066 1.00 9.84 H new ATOM 0 HA LEU A 8 -8.065 -4.109 8.747 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -10.542 -4.455 6.963 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.736 -4.017 8.649 1.00 16.63 H new ATOM 0 HG LEU A 8 -9.058 -2.271 6.687 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -11.141 -0.896 6.558 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -11.457 -2.542 5.959 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -11.993 -2.070 7.589 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -9.201 -0.559 8.366 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -10.068 -1.661 9.462 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -8.385 -2.009 8.998 1.00 18.59 H new ATOM 147 N THR A 9 -9.451 -7.098 8.188 1.00 18.33 N ATOM 148 CA THR A 9 -9.818 -8.425 8.713 1.00 19.24 C ATOM 149 C THR A 9 -8.653 -9.310 8.983 1.00 19.48 C ATOM 150 O THR A 9 -8.844 -10.426 9.444 1.00 23.14 O ATOM 151 CB THR A 9 -10.770 -9.132 7.788 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.314 -9.226 6.470 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.104 -8.306 7.799 1.00 19.70 C ATOM 0 H THR A 9 -9.382 -7.097 7.170 1.00 18.33 H new ATOM 0 HA THR A 9 -10.301 -8.226 9.669 1.00 19.24 H new ATOM 0 HB THR A 9 -10.890 -10.156 8.142 1.00 18.97 H new ATOM 0 HG1 THR A 9 -10.980 -9.697 5.926 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.831 -8.780 7.140 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.502 -8.271 8.813 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.907 -7.292 7.452 1.00 19.70 H new ATOM 161 N GLY A 10 -7.411 -8.825 8.850 1.00 19.43 N ATOM 162 CA GLY A 10 -6.160 -9.546 9.251 1.00 18.74 C ATOM 163 C GLY A 10 -5.593 -10.510 8.169 1.00 17.62 C ATOM 164 O GLY A 10 -4.516 -11.095 8.259 1.00 19.74 O ATOM 0 H GLY A 10 -7.227 -7.903 8.454 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -5.396 -8.810 9.499 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -6.360 -10.116 10.158 1.00 18.74 H new ATOM 168 N LYS A 11 -6.318 -10.658 7.086 1.00 13.56 N ATOM 169 CA LYS A 11 -5.825 -11.304 5.877 1.00 11.91 C ATOM 170 C LYS A 11 -4.577 -10.642 5.392 1.00 10.18 C ATOM 171 O LYS A 11 -4.457 -9.451 5.485 1.00 9.10 O ATOM 172 CB LYS A 11 -6.869 -11.320 4.743 1.00 13.43 C ATOM 173 CG LYS A 11 -6.599 -12.086 3.445 1.00 16.69 C ATOM 174 CD LYS A 11 -7.817 -12.295 2.542 1.00 17.92 C ATOM 175 CE LYS A 11 -7.662 -13.319 1.413 1.00 20.81 C ATOM 176 NZ LYS A 11 -6.705 -12.768 0.410 1.00 21.93 N ATOM 0 H LYS A 11 -7.281 -10.331 7.011 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.612 -12.338 6.149 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.793 -11.716 5.163 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -7.062 -10.283 4.469 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.836 -11.552 2.879 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.184 -13.061 3.698 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.657 -12.600 3.167 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -8.082 -11.335 2.098 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -7.295 -14.267 1.807 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -8.627 -13.520 0.947 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -6.324 -13.543 -0.169 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -7.198 -12.088 -0.203 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -5.924 -12.288 0.902 1.00 21.93 H new ATOM 190 N THR A 12 -3.576 -11.344 4.849 1.00 9.63 N ATOM 191 CA THR A 12 -2.286 -10.883 4.468 1.00 9.85 C ATOM 192 C THR A 12 -2.105 -11.076 3.016 1.00 11.66 C ATOM 193 O THR A 12 -2.070 -12.165 2.434 1.00 12.33 O ATOM 194 CB THR A 12 -1.171 -11.581 5.202 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.251 -11.422 6.633 1.00 10.91 O ATOM 196 CG2 THR A 12 0.133 -10.920 4.837 1.00 9.63 C ATOM 0 H THR A 12 -3.685 -12.340 4.658 1.00 9.63 H new ATOM 0 HA THR A 12 -2.235 -9.826 4.731 1.00 9.85 H new ATOM 0 HB THR A 12 -1.244 -12.634 4.929 1.00 10.85 H new ATOM 0 HG1 THR A 12 -1.174 -12.299 7.064 1.00 10.91 H new ATOM 0 HG21 THR A 12 0.951 -11.415 5.361 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.292 -10.998 3.761 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.101 -9.869 5.124 1.00 9.63 H new ATOM 204 N ILE A 13 -1.903 -9.931 2.342 1.00 10.42 N ATOM 205 CA ILE A 13 -1.510 -9.841 0.952 1.00 11.84 C ATOM 206 C ILE A 13 0.031 -9.838 0.841 1.00 10.55 C ATOM 207 O ILE A 13 0.717 -9.187 1.622 1.00 11.92 O ATOM 208 CB ILE A 13 -1.966 -8.494 0.336 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.417 -8.160 0.773 1.00 14.87 C ATOM 210 CG2 ILE A 13 -1.876 -8.636 -1.190 1.00 17.08 C ATOM 211 CD1 ILE A 13 -3.947 -6.783 0.338 1.00 16.46 C ATOM 0 H ILE A 13 -2.017 -9.017 2.779 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.962 -10.689 0.437 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.330 -7.678 0.680 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -4.082 -8.927 0.375 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.473 -8.223 1.860 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.190 -7.705 -1.661 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -0.848 -8.858 -1.475 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -2.526 -9.446 -1.519 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -4.968 -6.656 0.697 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.315 -6.001 0.758 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -3.934 -6.715 -0.750 1.00 16.46 H new ATOM 223 N THR A 14 0.588 -10.591 -0.118 1.00 9.39 N ATOM 224 CA THR A 14 2.007 -10.554 -0.424 1.00 9.63 C ATOM 225 C THR A 14 2.230 -10.030 -1.788 1.00 11.20 C ATOM 226 O THR A 14 1.570 -10.445 -2.684 1.00 11.63 O ATOM 227 CB THR A 14 2.461 -12.017 -0.540 1.00 10.38 C ATOM 228 OG1 THR A 14 2.265 -12.756 0.670 1.00 16.30 O ATOM 229 CG2 THR A 14 3.981 -12.153 -0.804 1.00 11.66 C ATOM 0 H THR A 14 0.058 -11.241 -0.699 1.00 9.39 H new ATOM 0 HA THR A 14 2.516 -9.956 0.332 1.00 9.63 H new ATOM 0 HB THR A 14 1.858 -12.399 -1.364 1.00 10.38 H new ATOM 0 HG1 THR A 14 2.568 -13.679 0.542 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.245 -13.208 -0.877 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.235 -11.650 -1.737 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.535 -11.696 0.016 1.00 11.66 H new ATOM 237 N LEU A 15 3.207 -9.149 -1.998 1.00 8.29 N ATOM 238 CA LEU A 15 3.326 -8.426 -3.266 1.00 9.03 C ATOM 239 C LEU A 15 4.772 -8.376 -3.761 1.00 8.59 C ATOM 240 O LEU A 15 5.735 -8.238 -2.999 1.00 7.79 O ATOM 241 CB LEU A 15 2.876 -6.936 -3.136 1.00 11.08 C ATOM 242 CG LEU A 15 1.466 -6.570 -2.662 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.227 -5.025 -2.575 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.458 -7.218 -3.655 1.00 15.27 C ATOM 0 H LEU A 15 3.925 -8.918 -1.311 1.00 8.29 H new ATOM 0 HA LEU A 15 2.687 -8.973 -3.959 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.576 -6.451 -2.456 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.012 -6.476 -4.115 1.00 11.08 H new ATOM 0 HG LEU A 15 1.330 -6.947 -1.648 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.210 -4.833 -2.233 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.935 -4.586 -1.872 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.370 -4.579 -3.559 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.560 -6.978 -3.348 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.636 -6.831 -4.658 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.592 -8.300 -3.655 1.00 15.27 H new ATOM 256 N GLU A 16 4.888 -8.384 -5.112 1.00 11.04 N ATOM 257 CA GLU A 16 6.150 -8.112 -5.756 1.00 11.50 C ATOM 258 C GLU A 16 6.156 -6.696 -6.226 1.00 10.13 C ATOM 259 O GLU A 16 5.422 -6.316 -7.105 1.00 9.83 O ATOM 260 CB GLU A 16 6.250 -9.060 -6.897 1.00 17.22 C ATOM 261 CG GLU A 16 7.554 -8.898 -7.768 1.00 23.33 C ATOM 262 CD GLU A 16 8.844 -9.117 -6.963 1.00 26.99 C ATOM 263 OE1 GLU A 16 8.709 -9.834 -5.934 1.00 28.90 O ATOM 264 OE2 GLU A 16 9.876 -8.514 -7.219 1.00 28.86 O ATOM 0 H GLU A 16 4.117 -8.576 -5.752 1.00 11.04 H new ATOM 0 HA GLU A 16 6.999 -8.242 -5.084 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.210 -10.079 -6.511 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.380 -8.928 -7.540 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.523 -9.608 -8.594 1.00 23.33 H new ATOM 0 HG3 GLU A 16 7.570 -7.900 -8.206 1.00 23.33 H new ATOM 271 N VAL A 17 7.024 -5.885 -5.617 1.00 8.99 N ATOM 272 CA VAL A 17 7.194 -4.473 -5.888 1.00 8.85 C ATOM 273 C VAL A 17 8.608 -4.165 -6.257 1.00 8.04 C ATOM 274 O VAL A 17 9.495 -5.010 -6.340 1.00 8.99 O ATOM 275 CB VAL A 17 6.914 -3.576 -4.680 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.389 -3.727 -4.308 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.746 -3.988 -3.414 1.00 10.54 C ATOM 0 H VAL A 17 7.653 -6.220 -4.888 1.00 8.99 H new ATOM 0 HA VAL A 17 6.483 -4.272 -6.690 1.00 8.85 H new ATOM 0 HB VAL A 17 7.188 -2.557 -4.953 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.160 -3.097 -3.448 1.00 12.05 H new ATOM 0 HG12 VAL A 17 4.776 -3.421 -5.155 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.176 -4.767 -4.063 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.507 -3.318 -2.588 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.499 -5.012 -3.134 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.810 -3.920 -3.640 1.00 10.54 H new ATOM 287 N GLU A 18 8.943 -2.869 -6.445 1.00 7.29 N ATOM 288 CA GLU A 18 10.283 -2.376 -6.529 1.00 7.08 C ATOM 289 C GLU A 18 10.371 -1.099 -5.739 1.00 6.45 C ATOM 290 O GLU A 18 9.346 -0.423 -5.490 1.00 5.28 O ATOM 291 CB GLU A 18 10.770 -2.150 -7.971 1.00 10.28 C ATOM 292 CG GLU A 18 11.146 -3.411 -8.781 1.00 12.65 C ATOM 293 CD GLU A 18 12.315 -4.292 -8.152 1.00 14.15 C ATOM 294 OE1 GLU A 18 13.408 -3.788 -7.802 1.00 14.33 O ATOM 295 OE2 GLU A 18 12.072 -5.530 -8.055 1.00 18.17 O ATOM 0 H GLU A 18 8.243 -2.134 -6.543 1.00 7.29 H new ATOM 0 HA GLU A 18 10.942 -3.139 -6.115 1.00 7.08 H new ATOM 0 HB2 GLU A 18 9.990 -1.617 -8.514 1.00 10.28 H new ATOM 0 HB3 GLU A 18 11.640 -1.495 -7.938 1.00 10.28 H new ATOM 0 HG2 GLU A 18 10.258 -4.035 -8.887 1.00 12.65 H new ATOM 0 HG3 GLU A 18 11.442 -3.105 -9.784 1.00 12.65 H new ATOM 302 N PRO A 19 11.508 -0.661 -5.203 1.00 7.24 N ATOM 303 CA PRO A 19 11.649 0.554 -4.430 1.00 7.07 C ATOM 304 C PRO A 19 11.238 1.841 -5.198 1.00 6.65 C ATOM 305 O PRO A 19 10.972 2.802 -4.478 1.00 6.37 O ATOM 306 CB PRO A 19 13.184 0.580 -4.216 1.00 7.61 C ATOM 307 CG PRO A 19 13.590 -0.900 -4.322 1.00 8.16 C ATOM 308 CD PRO A 19 12.742 -1.361 -5.442 1.00 7.49 C ATOM 0 HA PRO A 19 11.021 0.549 -3.539 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.684 1.188 -4.970 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.446 0.999 -3.244 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.652 -1.019 -4.536 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.387 -1.448 -3.402 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.173 -1.106 -6.410 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.605 -2.442 -5.429 1.00 7.49 H new ATOM 316 N SER A 20 11.084 1.752 -6.514 1.00 6.80 N ATOM 317 CA SER A 20 10.795 2.885 -7.289 1.00 6.28 C ATOM 318 C SER A 20 9.338 2.929 -7.682 1.00 8.45 C ATOM 319 O SER A 20 8.909 3.931 -8.269 1.00 7.26 O ATOM 320 CB SER A 20 11.659 2.693 -8.566 1.00 8.57 C ATOM 321 OG SER A 20 11.398 1.596 -9.403 1.00 11.13 O ATOM 0 H SER A 20 11.161 0.883 -7.043 1.00 6.80 H new ATOM 0 HA SER A 20 11.003 3.808 -6.747 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.563 3.597 -9.168 1.00 8.57 H new ATOM 0 HB3 SER A 20 12.701 2.628 -8.252 1.00 8.57 H new ATOM 0 HG SER A 20 12.017 1.609 -10.162 1.00 11.13 H new ATOM 327 N ASP A 21 8.523 1.863 -7.384 1.00 7.50 N ATOM 328 CA ASP A 21 7.099 1.897 -7.481 1.00 7.70 C ATOM 329 C ASP A 21 6.516 2.982 -6.581 1.00 7.08 C ATOM 330 O ASP A 21 6.828 3.069 -5.366 1.00 8.11 O ATOM 331 CB ASP A 21 6.466 0.512 -7.213 1.00 11.00 C ATOM 332 CG ASP A 21 6.723 -0.491 -8.292 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.023 -0.115 -9.449 1.00 18.03 O ATOM 334 OD2 ASP A 21 6.652 -1.695 -7.947 1.00 14.36 O ATOM 0 H ASP A 21 8.885 0.963 -7.069 1.00 7.50 H new ATOM 0 HA ASP A 21 6.844 2.155 -8.509 1.00 7.70 H new ATOM 0 HB2 ASP A 21 6.851 0.124 -6.270 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.390 0.633 -7.092 1.00 11.00 H new ATOM 339 N THR A 22 5.604 3.780 -7.165 1.00 5.37 N ATOM 340 CA THR A 22 4.758 4.678 -6.467 1.00 6.01 C ATOM 341 C THR A 22 3.732 4.034 -5.576 1.00 8.01 C ATOM 342 O THR A 22 3.307 2.918 -5.787 1.00 8.11 O ATOM 343 CB THR A 22 4.229 5.935 -7.205 1.00 8.92 C ATOM 344 OG1 THR A 22 3.257 5.551 -8.144 1.00 10.22 O ATOM 345 CG2 THR A 22 5.425 6.711 -7.827 1.00 9.65 C ATOM 0 H THR A 22 5.455 3.794 -8.174 1.00 5.37 H new ATOM 0 HA THR A 22 5.506 5.118 -5.808 1.00 6.01 H new ATOM 0 HB THR A 22 3.740 6.619 -6.512 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.550 4.736 -8.603 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.055 7.595 -8.346 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.112 7.015 -7.037 1.00 9.65 H new ATOM 0 HG23 THR A 22 5.948 6.067 -8.534 1.00 9.65 H new ATOM 353 N ILE A 23 3.269 4.727 -4.522 1.00 8.32 N ATOM 354 CA ILE A 23 2.126 4.250 -3.746 1.00 9.92 C ATOM 355 C ILE A 23 0.902 3.872 -4.585 1.00 10.01 C ATOM 356 O ILE A 23 0.275 2.842 -4.348 1.00 8.71 O ATOM 357 CB ILE A 23 1.779 5.335 -2.683 1.00 10.78 C ATOM 358 CG1 ILE A 23 2.909 5.632 -1.739 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.567 5.068 -1.845 1.00 10.90 C ATOM 360 CD1 ILE A 23 3.656 4.443 -1.040 1.00 12.30 C ATOM 0 H ILE A 23 3.667 5.608 -4.196 1.00 8.32 H new ATOM 0 HA ILE A 23 2.415 3.314 -3.268 1.00 9.92 H new ATOM 0 HB ILE A 23 1.569 6.192 -3.323 1.00 10.78 H new ATOM 0 HG12 ILE A 23 3.653 6.208 -2.289 1.00 11.38 H new ATOM 0 HG13 ILE A 23 2.519 6.281 -0.955 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.423 5.888 -1.142 1.00 10.90 H new ATOM 0 HG22 ILE A 23 -0.309 4.984 -2.488 1.00 10.90 H new ATOM 0 HG23 ILE A 23 0.703 4.137 -1.294 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.441 4.836 -0.394 1.00 12.30 H new ATOM 0 HD12 ILE A 23 2.948 3.869 -0.442 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.099 3.796 -1.797 1.00 12.30 H new ATOM 372 N GLU A 24 0.544 4.659 -5.631 1.00 9.54 N ATOM 373 CA GLU A 24 -0.417 4.317 -6.656 1.00 11.81 C ATOM 374 C GLU A 24 -0.182 2.965 -7.365 1.00 11.14 C ATOM 375 O GLU A 24 -1.133 2.163 -7.585 1.00 10.62 O ATOM 376 CB GLU A 24 -0.438 5.360 -7.766 1.00 19.24 C ATOM 377 CG GLU A 24 -1.570 5.149 -8.810 1.00 27.76 C ATOM 378 CD GLU A 24 -1.630 6.309 -9.814 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.518 6.675 -10.324 1.00 34.80 O ATOM 380 OE2 GLU A 24 -2.673 6.985 -9.933 1.00 36.51 O ATOM 0 H GLU A 24 0.947 5.586 -5.769 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.352 4.264 -6.098 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.549 6.348 -7.320 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.523 5.348 -8.280 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.405 4.213 -9.343 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.528 5.060 -8.297 1.00 27.76 H new ATOM 387 N ASN A 25 1.091 2.623 -7.635 1.00 9.43 N ATOM 388 CA ASN A 25 1.514 1.304 -8.068 1.00 10.96 C ATOM 389 C ASN A 25 1.341 0.228 -7.065 1.00 9.68 C ATOM 390 O ASN A 25 0.946 -0.919 -7.330 1.00 9.33 O ATOM 391 CB ASN A 25 2.959 1.298 -8.627 1.00 16.78 C ATOM 392 CG ASN A 25 3.123 2.156 -9.878 1.00 22.31 C ATOM 393 OD1 ASN A 25 3.616 3.288 -9.710 1.00 25.66 O ATOM 394 ND2 ASN A 25 2.687 1.746 -11.033 1.00 24.70 N ATOM 0 H ASN A 25 1.864 3.283 -7.552 1.00 9.43 H new ATOM 0 HA ASN A 25 0.823 1.069 -8.878 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.641 1.657 -7.856 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.248 0.273 -8.857 1.00 16.78 H new ATOM 0 HD21 ASN A 25 2.742 2.360 -11.846 1.00 24.70 H new ATOM 0 HD22 ASN A 25 2.291 0.811 -11.126 1.00 24.70 H new ATOM 401 N VAL A 26 1.627 0.540 -5.793 1.00 6.52 N ATOM 402 CA VAL A 26 1.384 -0.447 -4.747 1.00 5.53 C ATOM 403 C VAL A 26 -0.172 -0.755 -4.639 1.00 4.42 C ATOM 404 O VAL A 26 -0.539 -1.886 -4.466 1.00 3.40 O ATOM 405 CB VAL A 26 2.070 -0.111 -3.391 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.739 -1.133 -2.294 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.583 0.007 -3.379 1.00 8.12 C ATOM 0 H VAL A 26 2.011 1.431 -5.478 1.00 6.52 H new ATOM 0 HA VAL A 26 1.876 -1.374 -5.041 1.00 5.53 H new ATOM 0 HB VAL A 26 1.651 0.878 -3.208 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.243 -0.851 -1.370 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.662 -1.153 -2.128 1.00 7.25 H new ATOM 0 HG13 VAL A 26 2.077 -2.122 -2.604 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.921 0.244 -2.370 1.00 8.12 H new ATOM 0 HG22 VAL A 26 4.024 -0.938 -3.697 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.892 0.800 -4.061 1.00 8.12 H new ATOM 417 N LYS A 27 -1.057 0.261 -4.674 1.00 2.64 N ATOM 418 CA LYS A 27 -2.529 0.139 -4.731 1.00 4.14 C ATOM 419 C LYS A 27 -3.101 -0.493 -5.990 1.00 5.58 C ATOM 420 O LYS A 27 -4.061 -1.315 -6.030 1.00 4.11 O ATOM 421 CB LYS A 27 -3.162 1.543 -4.374 1.00 3.97 C ATOM 422 CG LYS A 27 -2.766 1.963 -3.021 1.00 7.45 C ATOM 423 CD LYS A 27 -3.351 3.288 -2.544 1.00 9.02 C ATOM 424 CE LYS A 27 -3.311 4.425 -3.495 1.00 12.90 C ATOM 425 NZ LYS A 27 -4.201 5.545 -3.110 1.00 15.47 N ATOM 0 H LYS A 27 -0.752 1.234 -4.663 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.820 -0.598 -3.982 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.839 2.288 -5.101 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.249 1.485 -4.439 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.059 1.183 -2.318 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.679 2.033 -2.985 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -4.391 3.118 -2.264 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -2.822 3.585 -1.639 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -2.287 4.792 -3.568 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -3.594 4.070 -4.486 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -4.064 6.339 -3.767 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -5.192 5.231 -3.149 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -3.974 5.852 -2.143 1.00 15.47 H new ATOM 439 N ALA A 28 -2.520 -0.312 -7.186 1.00 6.61 N ATOM 440 CA ALA A 28 -2.890 -1.036 -8.445 1.00 7.74 C ATOM 441 C ALA A 28 -2.645 -2.513 -8.301 1.00 9.17 C ATOM 442 O ALA A 28 -3.390 -3.394 -8.769 1.00 11.45 O ATOM 443 CB ALA A 28 -2.101 -0.330 -9.597 1.00 7.68 C ATOM 0 H ALA A 28 -1.760 0.354 -7.324 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.954 -0.981 -8.677 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.330 -0.815 -10.546 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.391 0.719 -9.647 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.031 -0.402 -9.402 1.00 7.68 H new ATOM 449 N LYS A 29 -1.612 -2.890 -7.601 1.00 8.96 N ATOM 450 CA LYS A 29 -1.261 -4.251 -7.310 1.00 7.90 C ATOM 451 C LYS A 29 -2.171 -4.832 -6.352 1.00 6.92 C ATOM 452 O LYS A 29 -2.595 -5.957 -6.507 1.00 6.87 O ATOM 453 CB LYS A 29 0.219 -4.401 -6.738 1.00 10.28 C ATOM 454 CG LYS A 29 1.281 -4.087 -7.814 1.00 14.94 C ATOM 455 CD LYS A 29 2.659 -3.868 -7.083 1.00 19.69 C ATOM 456 CE LYS A 29 3.864 -3.528 -8.018 1.00 22.63 C ATOM 457 NZ LYS A 29 4.198 -4.595 -9.052 1.00 24.98 N ATOM 0 H LYS A 29 -0.958 -2.220 -7.197 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.323 -4.776 -8.263 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.351 -3.730 -5.889 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.365 -5.416 -6.368 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.354 -4.907 -8.529 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.002 -3.197 -8.377 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.543 -3.061 -6.359 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.900 -4.770 -6.520 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.649 -2.594 -8.538 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.745 -3.353 -7.401 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.824 -4.191 -9.778 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.677 -5.392 -8.586 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.321 -4.931 -9.500 1.00 24.98 H new ATOM 471 N ILE A 30 -2.689 -4.064 -5.370 1.00 4.57 N ATOM 472 CA ILE A 30 -3.635 -4.633 -4.391 1.00 5.58 C ATOM 473 C ILE A 30 -5.027 -4.655 -5.068 1.00 7.26 C ATOM 474 O ILE A 30 -5.901 -5.433 -4.666 1.00 9.46 O ATOM 475 CB ILE A 30 -3.561 -3.855 -3.107 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.269 -4.164 -2.469 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.713 -4.252 -2.214 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.064 -3.357 -1.198 1.00 2.00 C ATOM 0 H ILE A 30 -2.475 -3.076 -5.236 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.394 -5.657 -4.107 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.631 -2.783 -3.291 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.223 -5.228 -2.236 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.459 -3.955 -3.168 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.662 -3.689 -1.282 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.655 -4.035 -2.717 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.655 -5.319 -1.997 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.101 -3.612 -0.756 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.084 -2.293 -1.435 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.860 -3.586 -0.489 1.00 2.00 H new ATOM 490 N GLN A 31 -5.240 -3.908 -6.159 1.00 7.06 N ATOM 491 CA GLN A 31 -6.410 -4.077 -7.043 1.00 8.67 C ATOM 492 C GLN A 31 -6.376 -5.347 -7.780 1.00 10.90 C ATOM 493 O GLN A 31 -7.396 -6.001 -7.924 1.00 9.63 O ATOM 494 CB GLN A 31 -6.533 -2.831 -7.979 1.00 9.12 C ATOM 495 CG GLN A 31 -7.753 -2.949 -8.988 1.00 10.76 C ATOM 496 CD GLN A 31 -7.961 -1.690 -9.871 1.00 13.78 C ATOM 497 OE1 GLN A 31 -9.019 -1.085 -9.915 1.00 14.48 O ATOM 498 NE2 GLN A 31 -6.956 -1.234 -10.639 1.00 14.76 N ATOM 0 H GLN A 31 -4.607 -3.166 -6.458 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.310 -4.134 -6.431 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.653 -1.934 -7.371 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.608 -2.712 -8.544 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -7.595 -3.812 -9.634 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.664 -3.138 -8.421 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -6.054 -1.709 -10.633 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -7.096 -0.413 -11.227 1.00 14.76 H new ATOM 507 N ASP A 32 -5.124 -5.721 -8.212 1.00 10.93 N ATOM 508 CA ASP A 32 -4.896 -6.982 -8.901 1.00 14.01 C ATOM 509 C ASP A 32 -5.081 -8.210 -8.007 1.00 14.04 C ATOM 510 O ASP A 32 -5.464 -9.305 -8.414 1.00 13.39 O ATOM 511 CB ASP A 32 -3.647 -7.031 -9.710 1.00 18.01 C ATOM 512 CG ASP A 32 -3.732 -6.123 -10.924 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.767 -6.154 -11.598 1.00 26.29 O ATOM 514 OD2 ASP A 32 -2.744 -5.502 -11.346 1.00 25.17 O ATOM 0 H ASP A 32 -4.286 -5.155 -8.083 1.00 10.93 H new ATOM 0 HA ASP A 32 -5.699 -7.027 -9.637 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -2.800 -6.734 -9.091 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.462 -8.055 -10.033 1.00 18.01 H new ATOM 519 N LYS A 33 -4.986 -7.993 -6.658 1.00 14.22 N ATOM 520 CA LYS A 33 -5.267 -8.992 -5.625 1.00 14.00 C ATOM 521 C LYS A 33 -6.737 -8.893 -5.218 1.00 12.37 C ATOM 522 O LYS A 33 -7.517 -9.727 -5.716 1.00 12.17 O ATOM 523 CB LYS A 33 -4.317 -8.779 -4.438 1.00 18.62 C ATOM 524 CG LYS A 33 -2.837 -9.064 -4.754 1.00 24.00 C ATOM 525 CD LYS A 33 -2.541 -10.519 -5.213 1.00 27.61 C ATOM 526 CE LYS A 33 -1.062 -10.695 -5.679 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.877 -11.940 -6.443 1.00 30.06 N ATOM 0 H LYS A 33 -4.704 -7.092 -6.271 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.095 -9.999 -6.005 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.411 -7.750 -4.092 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.631 -9.422 -3.616 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.507 -8.377 -5.533 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.242 -8.849 -3.867 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.747 -11.207 -4.393 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -3.213 -10.786 -6.029 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.770 -9.844 -6.294 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.405 -10.700 -4.810 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.117 -12.023 -6.736 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.132 -12.754 -5.848 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.486 -11.924 -7.286 1.00 30.06 H new ATOM 541 N GLU A 34 -7.132 -8.041 -4.339 1.00 10.11 N ATOM 542 CA GLU A 34 -8.380 -8.085 -3.558 1.00 10.07 C ATOM 543 C GLU A 34 -9.546 -7.351 -4.207 1.00 9.32 C ATOM 544 O GLU A 34 -10.623 -7.312 -3.641 1.00 11.61 O ATOM 545 CB GLU A 34 -8.095 -7.519 -2.160 1.00 14.77 C ATOM 546 CG GLU A 34 -7.005 -8.287 -1.430 1.00 18.75 C ATOM 547 CD GLU A 34 -7.324 -9.729 -1.164 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.328 -10.088 -0.492 1.00 21.95 O ATOM 549 OE2 GLU A 34 -6.499 -10.600 -1.556 1.00 25.19 O ATOM 0 H GLU A 34 -6.569 -7.222 -4.108 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.696 -9.127 -3.504 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.801 -6.473 -2.248 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -9.010 -7.544 -1.568 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.088 -8.234 -2.016 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.805 -7.792 -0.480 1.00 18.75 H new ATOM 556 N GLY A 35 -9.383 -6.782 -5.403 1.00 7.22 N ATOM 557 CA GLY A 35 -10.383 -6.077 -6.277 1.00 6.29 C ATOM 558 C GLY A 35 -10.878 -4.741 -5.891 1.00 6.93 C ATOM 559 O GLY A 35 -12.035 -4.365 -6.148 1.00 7.41 O ATOM 0 H GLY A 35 -8.465 -6.792 -5.847 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -9.941 -5.986 -7.269 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.250 -6.731 -6.372 1.00 6.29 H new ATOM 563 N ILE A 36 -10.032 -4.003 -5.130 1.00 5.86 N ATOM 564 CA ILE A 36 -10.363 -2.741 -4.485 1.00 6.07 C ATOM 565 C ILE A 36 -9.914 -1.604 -5.368 1.00 6.36 C ATOM 566 O ILE A 36 -8.745 -1.638 -5.730 1.00 6.18 O ATOM 567 CB ILE A 36 -9.653 -2.655 -3.157 1.00 7.47 C ATOM 568 CG1 ILE A 36 -9.918 -3.886 -2.211 1.00 8.52 C ATOM 569 CG2 ILE A 36 -9.982 -1.295 -2.473 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.121 -3.901 -0.928 1.00 9.49 C ATOM 0 H ILE A 36 -9.071 -4.294 -4.952 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.439 -2.680 -4.325 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.583 -2.699 -3.358 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -10.979 -3.908 -1.960 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.702 -4.800 -2.764 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.467 -1.236 -1.514 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.652 -0.477 -3.113 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.058 -1.219 -2.313 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.378 -4.789 -0.350 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.056 -3.915 -1.161 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.353 -3.009 -0.345 1.00 9.49 H new ATOM 582 N PRO A 37 -10.717 -0.601 -5.776 1.00 8.65 N ATOM 583 CA PRO A 37 -10.161 0.606 -6.374 1.00 9.18 C ATOM 584 C PRO A 37 -8.963 1.283 -5.642 1.00 9.85 C ATOM 585 O PRO A 37 -9.065 1.484 -4.422 1.00 8.51 O ATOM 586 CB PRO A 37 -11.377 1.570 -6.275 1.00 11.42 C ATOM 587 CG PRO A 37 -12.613 0.709 -6.487 1.00 9.27 C ATOM 588 CD PRO A 37 -12.202 -0.600 -5.729 1.00 8.33 C ATOM 0 HA PRO A 37 -9.750 0.371 -7.356 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.406 2.062 -5.303 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.315 2.355 -7.028 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.509 1.164 -6.066 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.813 0.528 -7.543 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.567 -0.596 -4.702 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.616 -1.486 -6.211 1.00 8.33 H new ATOM 596 N PRO A 38 -7.836 1.692 -6.340 1.00 8.71 N ATOM 597 CA PRO A 38 -6.795 2.475 -5.774 1.00 9.08 C ATOM 598 C PRO A 38 -7.223 3.756 -5.022 1.00 9.28 C ATOM 599 O PRO A 38 -6.482 4.167 -4.153 1.00 6.50 O ATOM 600 CB PRO A 38 -5.858 2.779 -7.005 1.00 10.31 C ATOM 601 CG PRO A 38 -5.954 1.437 -7.759 1.00 10.81 C ATOM 602 CD PRO A 38 -7.441 1.072 -7.625 1.00 12.00 C ATOM 0 HA PRO A 38 -6.310 1.927 -4.966 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.215 3.618 -7.602 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.837 3.014 -6.703 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.655 1.538 -8.802 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.310 0.678 -7.315 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.027 1.464 -8.456 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.589 -0.008 -7.612 1.00 12.00 H new ATOM 610 N ASP A 39 -8.350 4.379 -5.429 1.00 11.20 N ATOM 611 CA ASP A 39 -8.831 5.621 -4.784 1.00 14.96 C ATOM 612 C ASP A 39 -9.339 5.307 -3.432 1.00 13.99 C ATOM 613 O ASP A 39 -9.300 6.186 -2.568 1.00 13.75 O ATOM 614 CB ASP A 39 -10.002 6.350 -5.589 1.00 24.16 C ATOM 615 CG ASP A 39 -9.621 6.731 -7.005 1.00 31.06 C ATOM 616 OD1 ASP A 39 -9.603 5.788 -7.870 1.00 35.55 O ATOM 617 OD2 ASP A 39 -9.467 7.912 -7.371 1.00 34.22 O ATOM 0 H ASP A 39 -8.939 4.047 -6.193 1.00 11.20 H new ATOM 0 HA ASP A 39 -7.977 6.297 -4.755 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.872 5.695 -5.620 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.299 7.248 -5.048 1.00 24.16 H new ATOM 622 N GLN A 40 -9.910 4.081 -3.245 1.00 11.60 N ATOM 623 CA GLN A 40 -10.559 3.725 -1.971 1.00 10.76 C ATOM 624 C GLN A 40 -9.552 3.351 -0.956 1.00 8.01 C ATOM 625 O GLN A 40 -9.565 3.665 0.226 1.00 8.96 O ATOM 626 CB GLN A 40 -11.414 2.500 -2.184 1.00 11.14 C ATOM 627 CG GLN A 40 -12.294 2.113 -1.021 1.00 14.85 C ATOM 628 CD GLN A 40 -13.232 0.846 -1.257 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.134 0.159 -2.286 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.173 0.669 -0.321 1.00 18.16 N ATOM 0 H GLN A 40 -9.929 3.345 -3.951 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.139 4.585 -1.638 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -12.046 2.667 -3.056 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -10.762 1.659 -2.419 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -11.658 1.916 -0.158 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.923 2.966 -0.766 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.194 1.272 0.501 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -14.869 -0.069 -0.430 1.00 18.16 H new ATOM 639 N GLN A 41 -8.551 2.609 -1.574 1.00 6.52 N ATOM 640 CA GLN A 41 -7.372 2.202 -0.753 1.00 3.87 C ATOM 641 C GLN A 41 -6.459 3.333 -0.228 1.00 4.79 C ATOM 642 O GLN A 41 -6.181 4.337 -0.876 1.00 6.34 O ATOM 643 CB GLN A 41 -6.381 1.301 -1.583 1.00 4.20 C ATOM 644 CG GLN A 41 -6.916 -0.069 -2.143 1.00 3.20 C ATOM 645 CD GLN A 41 -5.916 -0.757 -3.091 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.731 -0.773 -2.659 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.321 -1.211 -4.298 1.00 7.13 N ATOM 0 H GLN A 41 -8.544 2.311 -2.550 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.862 1.709 0.087 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.024 1.890 -2.428 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.517 1.089 -0.954 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.137 -0.736 -1.309 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.853 0.101 -2.672 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.305 -1.156 -4.560 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.642 -1.609 -4.947 1.00 7.13 H new ATOM 656 N ARG A 42 -5.893 3.089 0.976 1.00 5.73 N ATOM 657 CA ARG A 42 -4.879 3.913 1.592 1.00 6.97 C ATOM 658 C ARG A 42 -3.890 3.051 2.299 1.00 7.15 C ATOM 659 O ARG A 42 -4.208 1.999 2.871 1.00 7.33 O ATOM 660 CB ARG A 42 -5.454 4.951 2.644 1.00 13.23 C ATOM 661 CG ARG A 42 -6.246 6.048 2.021 1.00 21.27 C ATOM 662 CD ARG A 42 -6.841 7.059 3.047 1.00 26.14 C ATOM 663 NE ARG A 42 -7.245 8.272 2.298 1.00 32.26 N ATOM 664 CZ ARG A 42 -7.820 9.306 2.889 1.00 34.32 C ATOM 665 NH1 ARG A 42 -8.402 9.239 4.032 1.00 35.30 N ATOM 666 NH2 ARG A 42 -7.788 10.429 2.239 1.00 36.39 N ATOM 0 H ARG A 42 -6.151 2.284 1.547 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.421 4.477 0.780 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.082 4.421 3.360 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -4.626 5.384 3.205 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -5.610 6.589 1.320 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.060 5.612 1.442 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -7.698 6.623 3.561 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -6.104 7.308 3.811 1.00 26.14 H new ATOM 0 HE ARG A 42 -7.074 8.311 1.293 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -8.438 8.352 4.535 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -8.828 10.073 4.437 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -7.337 10.477 1.326 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -8.214 11.264 2.642 1.00 36.39 H new ATOM 680 N LEU A 43 -2.611 3.537 2.379 1.00 4.65 N ATOM 681 CA LEU A 43 -1.540 2.736 2.766 1.00 3.51 C ATOM 682 C LEU A 43 -0.848 3.353 3.953 1.00 5.56 C ATOM 683 O LEU A 43 -0.647 4.578 4.017 1.00 4.19 O ATOM 684 CB LEU A 43 -0.591 2.440 1.585 1.00 3.74 C ATOM 685 CG LEU A 43 -1.232 1.525 0.522 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.321 1.287 -0.658 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.670 0.114 1.060 1.00 6.41 C ATOM 0 H LEU A 43 -2.357 4.501 2.165 1.00 4.65 H new ATOM 0 HA LEU A 43 -1.915 1.761 3.079 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.294 3.379 1.119 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.317 1.970 1.963 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.121 2.079 0.222 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.819 0.637 -1.377 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.084 2.239 -1.133 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.599 0.813 -0.317 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.111 -0.464 0.248 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -0.799 -0.413 1.450 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.404 0.240 1.856 1.00 6.41 H new ATOM 699 N ILE A 44 -0.473 2.454 4.947 1.00 4.58 N ATOM 700 CA ILE A 44 -0.037 2.937 6.212 1.00 5.55 C ATOM 701 C ILE A 44 1.214 2.235 6.573 1.00 5.46 C ATOM 702 O ILE A 44 1.387 0.998 6.361 1.00 6.04 O ATOM 703 CB ILE A 44 -1.083 2.577 7.316 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.575 2.993 6.995 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.553 3.243 8.588 1.00 7.39 C ATOM 706 CD1 ILE A 44 -2.727 4.503 6.805 1.00 13.90 C ATOM 0 H ILE A 44 -0.482 1.439 4.849 1.00 4.58 H new ATOM 0 HA ILE A 44 0.097 4.017 6.149 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.167 1.494 7.407 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.907 2.480 6.092 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.224 2.664 7.806 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.232 3.039 9.416 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.435 2.846 8.822 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.484 4.320 8.433 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.768 4.739 6.587 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.422 5.017 7.716 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.099 4.830 5.976 1.00 13.90 H new ATOM 718 N PHE A 45 2.234 3.016 7.024 1.00 6.75 N ATOM 719 CA PHE A 45 3.467 2.355 7.460 1.00 4.70 C ATOM 720 C PHE A 45 3.993 3.076 8.674 1.00 6.34 C ATOM 721 O PHE A 45 4.362 4.240 8.558 1.00 5.45 O ATOM 722 CB PHE A 45 4.472 2.523 6.294 1.00 5.51 C ATOM 723 CG PHE A 45 5.699 1.720 6.622 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.617 0.341 6.757 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.909 2.343 6.887 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.727 -0.448 6.980 1.00 6.68 C ATOM 727 CE2 PHE A 45 8.053 1.553 7.173 1.00 6.64 C ATOM 728 CZ PHE A 45 7.964 0.147 7.210 1.00 6.84 C ATOM 0 H PHE A 45 2.223 4.034 7.089 1.00 6.75 H new ATOM 0 HA PHE A 45 3.309 1.305 7.708 1.00 4.70 H new ATOM 0 HB2 PHE A 45 4.031 2.180 5.358 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.728 3.574 6.160 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.649 -0.132 6.685 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.980 3.421 6.876 1.00 5.87 H new ATOM 0 HE1 PHE A 45 6.636 -1.524 6.976 1.00 6.68 H new ATOM 0 HE2 PHE A 45 9.001 2.034 7.364 1.00 6.64 H new ATOM 0 HZ PHE A 45 8.837 -0.456 7.412 1.00 6.84 H new ATOM 738 N ALA A 46 3.879 2.427 9.914 1.00 6.53 N ATOM 739 CA ALA A 46 4.145 2.986 11.210 1.00 7.15 C ATOM 740 C ALA A 46 3.247 4.161 11.614 1.00 9.00 C ATOM 741 O ALA A 46 3.690 5.004 12.452 1.00 11.15 O ATOM 742 CB ALA A 46 5.648 3.406 11.337 1.00 8.99 C ATOM 0 H ALA A 46 3.580 1.454 9.975 1.00 6.53 H new ATOM 0 HA ALA A 46 3.909 2.181 11.906 1.00 7.15 H new ATOM 0 HB1 ALA A 46 5.826 3.827 12.327 1.00 8.99 H new ATOM 0 HB2 ALA A 46 6.283 2.532 11.195 1.00 8.99 H new ATOM 0 HB3 ALA A 46 5.883 4.152 10.578 1.00 8.99 H new ATOM 748 N GLY A 47 1.956 4.183 11.146 1.00 9.35 N ATOM 749 CA GLY A 47 1.062 5.323 11.389 1.00 11.68 C ATOM 750 C GLY A 47 1.215 6.492 10.375 1.00 11.14 C ATOM 751 O GLY A 47 0.572 7.527 10.486 1.00 13.93 O ATOM 0 H GLY A 47 1.534 3.426 10.608 1.00 9.35 H new ATOM 0 HA2 GLY A 47 0.031 4.971 11.365 1.00 11.68 H new ATOM 0 HA3 GLY A 47 1.245 5.704 12.394 1.00 11.68 H new ATOM 755 N LYS A 48 2.245 6.397 9.520 1.00 10.47 N ATOM 756 CA LYS A 48 2.451 7.397 8.474 1.00 8.82 C ATOM 757 C LYS A 48 1.593 7.054 7.288 1.00 7.68 C ATOM 758 O LYS A 48 1.629 5.922 6.830 1.00 6.47 O ATOM 759 CB LYS A 48 3.951 7.422 8.017 1.00 9.74 C ATOM 760 CG LYS A 48 4.303 8.342 6.872 1.00 14.14 C ATOM 761 CD LYS A 48 4.342 9.745 7.366 1.00 16.32 C ATOM 762 CE LYS A 48 4.725 10.850 6.342 1.00 20.04 C ATOM 763 NZ LYS A 48 4.183 12.143 6.675 1.00 23.92 N ATOM 0 H LYS A 48 2.936 5.647 9.535 1.00 10.47 H new ATOM 0 HA LYS A 48 2.184 8.376 8.872 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.562 7.700 8.876 1.00 9.74 H new ATOM 0 HB3 LYS A 48 4.237 6.408 7.737 1.00 9.74 H new ATOM 0 HG2 LYS A 48 5.270 8.065 6.451 1.00 14.14 H new ATOM 0 HG3 LYS A 48 3.568 8.245 6.073 1.00 14.14 H new ATOM 0 HD2 LYS A 48 3.360 9.987 7.772 1.00 16.32 H new ATOM 0 HD3 LYS A 48 5.050 9.792 8.194 1.00 16.32 H new ATOM 0 HE2 LYS A 48 5.811 10.922 6.284 1.00 20.04 H new ATOM 0 HE3 LYS A 48 4.372 10.558 5.353 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 4.473 12.836 5.956 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 3.145 12.087 6.704 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 4.540 12.440 7.606 1.00 23.92 H new ATOM 777 N GLN A 49 0.782 8.067 6.791 1.00 8.89 N ATOM 778 CA GLN A 49 -0.204 7.831 5.771 1.00 7.18 C ATOM 779 C GLN A 49 0.493 8.246 4.492 1.00 8.23 C ATOM 780 O GLN A 49 0.946 9.376 4.381 1.00 9.70 O ATOM 781 CB GLN A 49 -1.551 8.575 6.000 1.00 11.67 C ATOM 782 CG GLN A 49 -2.401 8.731 4.696 1.00 15.82 C ATOM 783 CD GLN A 49 -3.672 9.462 4.997 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.728 8.901 5.268 1.00 23.23 O ATOM 785 NE2 GLN A 49 -3.662 10.834 4.855 1.00 20.67 N ATOM 0 H GLN A 49 0.828 9.035 7.110 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.522 6.789 5.757 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -2.135 8.033 6.744 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.347 9.563 6.413 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -1.830 9.273 3.943 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.626 7.749 4.280 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -2.792 11.317 4.630 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -4.524 11.365 4.975 1.00 20.67 H new ATOM 794 N LEU A 50 0.681 7.319 3.534 1.00 6.51 N ATOM 795 CA LEU A 50 1.473 7.565 2.387 1.00 7.41 C ATOM 796 C LEU A 50 0.602 8.212 1.265 1.00 8.27 C ATOM 797 O LEU A 50 -0.632 8.109 1.254 1.00 8.34 O ATOM 798 CB LEU A 50 2.174 6.217 1.908 1.00 7.13 C ATOM 799 CG LEU A 50 2.850 5.304 2.925 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.412 4.001 2.354 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.915 5.949 3.817 1.00 9.11 C ATOM 0 H LEU A 50 0.272 6.385 3.565 1.00 6.51 H new ATOM 0 HA LEU A 50 2.265 8.273 2.632 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.418 5.624 1.393 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.926 6.489 1.167 1.00 7.13 H new ATOM 0 HG LEU A 50 1.994 5.072 3.558 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.872 3.421 3.154 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.605 3.422 1.905 1.00 8.14 H new ATOM 0 HD13 LEU A 50 4.160 4.229 1.595 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.322 5.201 4.497 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.716 6.349 3.196 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.466 6.757 4.394 1.00 9.11 H new ATOM 813 N GLU A 51 1.215 9.009 0.341 1.00 9.43 N ATOM 814 CA GLU A 51 0.493 9.696 -0.691 1.00 11.90 C ATOM 815 C GLU A 51 0.897 9.180 -2.046 1.00 11.49 C ATOM 816 O GLU A 51 2.058 8.812 -2.282 1.00 9.88 O ATOM 817 CB GLU A 51 0.685 11.212 -0.741 1.00 16.56 C ATOM 818 CG GLU A 51 0.012 11.967 0.443 1.00 26.06 C ATOM 819 CD GLU A 51 0.165 13.435 0.280 1.00 29.86 C ATOM 820 OE1 GLU A 51 0.849 13.903 -0.695 1.00 32.13 O ATOM 821 OE2 GLU A 51 -0.264 14.174 1.171 1.00 33.44 O ATOM 0 H GLU A 51 2.222 9.171 0.319 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.550 9.499 -0.443 1.00 11.90 H new ATOM 0 HB2 GLU A 51 1.752 11.434 -0.743 1.00 16.56 H new ATOM 0 HB3 GLU A 51 0.279 11.590 -1.679 1.00 16.56 H new ATOM 0 HG2 GLU A 51 -1.046 11.709 0.492 1.00 26.06 H new ATOM 0 HG3 GLU A 51 0.461 11.651 1.385 1.00 26.06 H new ATOM 828 N ASP A 52 -0.142 9.089 -2.958 1.00 12.71 N ATOM 829 CA ASP A 52 -0.122 8.280 -4.142 1.00 16.56 C ATOM 830 C ASP A 52 1.098 8.393 -5.094 1.00 15.83 C ATOM 831 O ASP A 52 1.402 7.459 -5.744 1.00 17.21 O ATOM 832 CB ASP A 52 -1.413 8.627 -4.983 1.00 21.05 C ATOM 833 CG ASP A 52 -2.688 8.239 -4.148 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.944 8.878 -3.056 1.00 25.82 O ATOM 835 OD2 ASP A 52 -3.547 7.496 -4.666 1.00 28.37 O ATOM 0 H ASP A 52 -1.014 9.606 -2.845 1.00 12.71 H new ATOM 0 HA ASP A 52 -0.068 7.260 -3.761 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -1.430 9.690 -5.225 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.403 8.085 -5.929 1.00 21.05 H new ATOM 840 N GLY A 53 1.667 9.598 -5.214 1.00 15.00 N ATOM 841 CA GLY A 53 2.777 9.886 -6.167 1.00 11.77 C ATOM 842 C GLY A 53 4.141 9.847 -5.558 1.00 11.10 C ATOM 843 O GLY A 53 5.120 10.373 -6.131 1.00 11.25 O ATOM 0 H GLY A 53 1.382 10.407 -4.662 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.736 9.164 -6.982 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.616 10.871 -6.605 1.00 11.77 H new ATOM 847 N ARG A 54 4.228 9.342 -4.317 1.00 8.53 N ATOM 848 CA ARG A 54 5.522 9.130 -3.695 1.00 9.05 C ATOM 849 C ARG A 54 5.952 7.698 -3.879 1.00 8.96 C ATOM 850 O ARG A 54 5.138 6.847 -4.123 1.00 11.60 O ATOM 851 CB ARG A 54 5.598 9.594 -2.233 1.00 7.97 C ATOM 852 CG ARG A 54 5.012 10.983 -1.830 1.00 9.62 C ATOM 853 CD ARG A 54 5.917 12.079 -2.405 1.00 12.20 C ATOM 854 NE ARG A 54 5.294 13.396 -2.032 1.00 18.23 N ATOM 855 CZ ARG A 54 5.955 14.438 -1.492 1.00 22.08 C ATOM 856 NH1 ARG A 54 7.291 14.589 -1.685 1.00 25.50 N ATOM 857 NH2 ARG A 54 5.340 15.403 -0.835 1.00 23.38 N ATOM 0 H ARG A 54 3.427 9.080 -3.742 1.00 8.53 H new ATOM 0 HA ARG A 54 6.235 9.774 -4.209 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.096 8.841 -1.626 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.649 9.588 -1.944 1.00 7.97 H new ATOM 0 HG2 ARG A 54 3.997 11.091 -2.212 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.955 11.070 -0.745 1.00 9.62 H new ATOM 0 HD2 ARG A 54 6.926 12.000 -2.000 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.000 11.983 -3.488 1.00 12.20 H new ATOM 0 HE ARG A 54 4.294 13.509 -2.201 1.00 18.23 H new ATOM 0 HH11 ARG A 54 7.806 13.909 -2.244 1.00 25.50 H new ATOM 0 HH12 ARG A 54 7.780 15.383 -1.271 1.00 25.50 H new ATOM 0 HH21 ARG A 54 4.327 15.377 -0.721 1.00 23.38 H new ATOM 0 HH22 ARG A 54 5.878 16.175 -0.441 1.00 23.38 H new ATOM 871 N THR A 55 7.248 7.423 -3.918 1.00 9.05 N ATOM 872 CA THR A 55 7.757 6.057 -4.106 1.00 9.03 C ATOM 873 C THR A 55 7.869 5.354 -2.846 1.00 8.15 C ATOM 874 O THR A 55 7.792 5.835 -1.741 1.00 5.91 O ATOM 875 CB THR A 55 9.087 5.861 -4.933 1.00 11.15 C ATOM 876 OG1 THR A 55 10.255 6.381 -4.217 1.00 11.95 O ATOM 877 CG2 THR A 55 8.963 6.657 -6.218 1.00 11.71 C ATOM 0 H THR A 55 7.978 8.129 -3.822 1.00 9.05 H new ATOM 0 HA THR A 55 6.985 5.627 -4.744 1.00 9.03 H new ATOM 0 HB THR A 55 9.222 4.794 -5.109 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.108 7.324 -3.993 1.00 11.95 H new ATOM 0 HG21 THR A 55 9.871 6.538 -6.809 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.108 6.295 -6.789 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.820 7.711 -5.981 1.00 11.71 H new ATOM 885 N LEU A 56 8.069 4.072 -2.885 1.00 6.91 N ATOM 886 CA LEU A 56 8.452 3.187 -1.685 1.00 8.29 C ATOM 887 C LEU A 56 9.817 3.600 -1.144 1.00 8.05 C ATOM 888 O LEU A 56 10.016 3.625 0.083 1.00 10.17 O ATOM 889 CB LEU A 56 8.481 1.666 -2.034 1.00 6.60 C ATOM 890 CG LEU A 56 7.084 0.955 -2.043 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.203 -0.418 -2.700 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.550 0.787 -0.627 1.00 8.64 C ATOM 0 H LEU A 56 7.982 3.540 -3.751 1.00 6.91 H new ATOM 0 HA LEU A 56 7.679 3.337 -0.931 1.00 8.29 H new ATOM 0 HB2 LEU A 56 8.939 1.544 -3.016 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.125 1.157 -1.316 1.00 6.60 H new ATOM 0 HG LEU A 56 6.391 1.578 -2.609 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.228 -0.906 -2.702 1.00 9.85 H new ATOM 0 HD12 LEU A 56 7.553 -0.301 -3.726 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.913 -1.028 -2.142 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.580 0.291 -0.660 1.00 8.64 H new ATOM 0 HD22 LEU A 56 7.246 0.183 -0.045 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.441 1.766 -0.161 1.00 8.64 H new ATOM 904 N SER A 57 10.856 3.913 -2.018 1.00 8.92 N ATOM 905 CA SER A 57 12.197 4.455 -1.687 1.00 9.00 C ATOM 906 C SER A 57 12.112 5.737 -0.905 1.00 9.44 C ATOM 907 O SER A 57 12.795 5.881 0.126 1.00 10.91 O ATOM 908 CB SER A 57 13.130 4.520 -2.941 1.00 10.32 C ATOM 909 OG SER A 57 14.379 5.153 -2.669 1.00 13.59 O ATOM 0 H SER A 57 10.748 3.777 -3.023 1.00 8.92 H new ATOM 0 HA SER A 57 12.683 3.749 -1.013 1.00 9.00 H new ATOM 0 HB2 SER A 57 13.312 3.509 -3.305 1.00 10.32 H new ATOM 0 HB3 SER A 57 12.621 5.060 -3.739 1.00 10.32 H new ATOM 0 HG SER A 57 14.923 5.166 -3.484 1.00 13.59 H new ATOM 915 N ASP A 58 11.248 6.655 -1.310 1.00 9.11 N ATOM 916 CA ASP A 58 10.969 7.898 -0.534 1.00 7.91 C ATOM 917 C ASP A 58 10.631 7.810 0.951 1.00 9.12 C ATOM 918 O ASP A 58 10.882 8.713 1.761 1.00 8.61 O ATOM 919 CB ASP A 58 9.803 8.700 -1.116 1.00 8.41 C ATOM 920 CG ASP A 58 10.170 9.273 -2.494 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.150 10.054 -2.575 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.523 8.885 -3.515 1.00 11.70 O ATOM 0 H ASP A 58 10.714 6.580 -2.176 1.00 9.11 H new ATOM 0 HA ASP A 58 11.956 8.352 -0.624 1.00 7.91 H new ATOM 0 HB2 ASP A 58 8.924 8.061 -1.205 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.539 9.512 -0.438 1.00 8.41 H new ATOM 927 N TYR A 59 9.904 6.747 1.321 1.00 7.97 N ATOM 928 CA TYR A 59 9.385 6.460 2.649 1.00 8.45 C ATOM 929 C TYR A 59 10.335 5.547 3.339 1.00 10.98 C ATOM 930 O TYR A 59 10.097 5.106 4.485 1.00 12.95 O ATOM 931 CB TYR A 59 8.035 5.816 2.540 1.00 7.94 C ATOM 932 CG TYR A 59 7.063 6.936 2.239 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.935 8.054 3.057 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.111 6.801 1.206 1.00 6.98 C ATOM 935 CE1 TYR A 59 6.009 9.028 2.839 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.070 7.767 1.012 1.00 6.52 C ATOM 937 CZ TYR A 59 5.039 8.882 1.813 1.00 6.76 C ATOM 938 OH TYR A 59 4.065 9.843 1.585 1.00 7.63 O ATOM 0 H TYR A 59 9.651 6.022 0.650 1.00 7.97 H new ATOM 0 HA TYR A 59 9.281 7.383 3.219 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.023 5.066 1.749 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.769 5.307 3.467 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.600 8.154 3.902 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.168 5.949 0.545 1.00 6.98 H new ATOM 0 HE1 TYR A 59 6.013 9.918 3.451 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.321 7.620 0.248 1.00 6.52 H new ATOM 0 HH TYR A 59 4.493 10.697 1.364 1.00 7.63 H new ATOM 948 N ASN A 60 11.459 5.213 2.664 1.00 12.38 N ATOM 949 CA ASN A 60 12.476 4.221 3.036 1.00 13.94 C ATOM 950 C ASN A 60 11.896 2.842 3.242 1.00 14.16 C ATOM 951 O ASN A 60 12.491 2.082 3.973 1.00 14.26 O ATOM 952 CB ASN A 60 13.195 4.721 4.365 1.00 19.23 C ATOM 953 CG ASN A 60 13.876 6.060 4.157 1.00 22.65 C ATOM 954 OD1 ASN A 60 14.681 6.261 3.206 1.00 25.45 O ATOM 955 ND2 ASN A 60 13.583 7.011 5.109 1.00 24.09 N ATOM 0 H ASN A 60 11.689 5.668 1.780 1.00 12.38 H new ATOM 0 HA ASN A 60 13.189 4.134 2.216 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.462 4.805 5.167 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.931 3.982 4.682 1.00 19.23 H new ATOM 0 HD21 ASN A 60 14.025 7.929 5.065 1.00 24.09 H new ATOM 0 HD22 ASN A 60 12.924 6.797 5.858 1.00 24.09 H new ATOM 962 N ILE A 61 10.885 2.350 2.506 1.00 11.08 N ATOM 963 CA ILE A 61 10.250 1.067 2.759 1.00 11.78 C ATOM 964 C ILE A 61 10.985 -0.058 2.010 1.00 13.74 C ATOM 965 O ILE A 61 10.952 -0.049 0.749 1.00 14.60 O ATOM 966 CB ILE A 61 8.816 1.008 2.315 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.111 2.094 3.186 1.00 11.56 C ATOM 968 CG2 ILE A 61 7.972 -0.286 2.473 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.639 2.346 2.810 1.00 11.42 C ATOM 0 H ILE A 61 10.488 2.848 1.709 1.00 11.08 H new ATOM 0 HA ILE A 61 10.295 0.940 3.841 1.00 11.78 H new ATOM 0 HB ILE A 61 8.862 1.119 1.232 1.00 11.80 H new ATOM 0 HG12 ILE A 61 8.161 1.793 4.232 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.663 3.030 3.097 1.00 11.56 H new ATOM 0 HG21 ILE A 61 6.966 -0.113 2.090 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.439 -1.096 1.913 1.00 13.29 H new ATOM 0 HG23 ILE A 61 7.917 -0.558 3.527 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.223 3.114 3.462 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.580 2.679 1.774 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.070 1.423 2.927 1.00 11.42 H new ATOM 981 N GLN A 62 11.566 -1.073 2.697 1.00 13.97 N ATOM 982 CA GLN A 62 12.447 -2.012 2.072 1.00 15.52 C ATOM 983 C GLN A 62 11.991 -3.445 2.226 1.00 13.94 C ATOM 984 O GLN A 62 10.958 -3.598 2.818 1.00 12.15 O ATOM 985 CB GLN A 62 13.898 -1.776 2.630 1.00 19.53 C ATOM 986 CG GLN A 62 14.527 -0.412 2.360 1.00 26.38 C ATOM 987 CD GLN A 62 15.845 -0.331 3.049 1.00 30.61 C ATOM 988 OE1 GLN A 62 16.919 -0.510 2.509 1.00 33.23 O ATOM 989 NE2 GLN A 62 15.866 0.115 4.356 1.00 32.71 N ATOM 0 H GLN A 62 11.419 -1.238 3.693 1.00 13.97 H new ATOM 0 HA GLN A 62 12.440 -1.841 0.995 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.877 -1.932 3.709 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.552 -2.540 2.210 1.00 19.53 H new ATOM 0 HG2 GLN A 62 14.655 -0.264 1.288 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.869 0.381 2.715 1.00 26.38 H new ATOM 0 HE21 GLN A 62 14.991 0.280 4.853 1.00 32.71 H new ATOM 0 HE22 GLN A 62 16.757 0.279 4.825 1.00 32.71 H new ATOM 998 N LYS A 63 12.684 -4.479 1.615 1.00 11.73 N ATOM 999 CA LYS A 63 12.518 -5.900 1.685 1.00 11.97 C ATOM 1000 C LYS A 63 11.880 -6.361 2.975 1.00 10.41 C ATOM 1001 O LYS A 63 12.324 -6.031 4.067 1.00 9.59 O ATOM 1002 CB LYS A 63 13.867 -6.523 1.566 1.00 13.73 C ATOM 1003 CG LYS A 63 14.898 -6.010 2.582 1.00 16.98 C ATOM 1004 CD LYS A 63 16.331 -6.565 2.243 1.00 20.19 C ATOM 1005 CE LYS A 63 16.448 -8.036 2.629 1.00 23.42 C ATOM 1006 NZ LYS A 63 17.669 -8.521 2.040 1.00 25.97 N ATOM 0 H LYS A 63 13.461 -4.253 0.994 1.00 11.73 H new ATOM 0 HA LYS A 63 11.851 -6.200 0.877 1.00 11.97 H new ATOM 0 HB2 LYS A 63 13.766 -7.602 1.683 1.00 13.73 H new ATOM 0 HB3 LYS A 63 14.248 -6.346 0.560 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.913 -4.920 2.575 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.611 -6.318 3.587 1.00 16.98 H new ATOM 0 HD2 LYS A 63 16.529 -6.447 1.178 1.00 20.19 H new ATOM 0 HD3 LYS A 63 17.086 -5.984 2.773 1.00 20.19 H new ATOM 0 HE2 LYS A 63 16.468 -8.152 3.713 1.00 23.42 H new ATOM 0 HE3 LYS A 63 15.591 -8.602 2.264 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 17.793 -9.526 2.277 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 17.623 -8.412 1.007 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 18.474 -7.976 2.410 1.00 25.97 H new ATOM 1020 N GLU A 64 10.836 -7.190 2.831 1.00 10.04 N ATOM 1021 CA GLU A 64 10.035 -7.880 3.835 1.00 10.94 C ATOM 1022 C GLU A 64 9.376 -6.883 4.833 1.00 9.74 C ATOM 1023 O GLU A 64 9.338 -7.137 6.016 1.00 9.42 O ATOM 1024 CB GLU A 64 10.783 -9.022 4.600 1.00 18.31 C ATOM 1025 CG GLU A 64 11.378 -10.062 3.669 1.00 24.16 C ATOM 1026 CD GLU A 64 12.178 -11.179 4.260 1.00 29.00 C ATOM 1027 OE1 GLU A 64 13.354 -10.973 4.518 1.00 31.72 O ATOM 1028 OE2 GLU A 64 11.593 -12.276 4.505 1.00 32.61 O ATOM 0 H GLU A 64 10.499 -7.414 1.895 1.00 10.04 H new ATOM 0 HA GLU A 64 9.252 -8.378 3.263 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.577 -8.587 5.206 1.00 18.31 H new ATOM 0 HB3 GLU A 64 10.089 -9.509 5.285 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.559 -10.505 3.102 1.00 24.16 H new ATOM 0 HG3 GLU A 64 12.015 -9.541 2.955 1.00 24.16 H new ATOM 1035 N SER A 65 8.850 -5.763 4.346 1.00 6.85 N ATOM 1036 CA SER A 65 8.120 -4.890 5.275 1.00 6.90 C ATOM 1037 C SER A 65 6.629 -5.180 5.367 1.00 4.72 C ATOM 1038 O SER A 65 6.032 -5.639 4.400 1.00 3.91 O ATOM 1039 CB SER A 65 8.249 -3.388 4.809 1.00 7.28 C ATOM 1040 OG SER A 65 9.565 -2.905 4.916 1.00 10.56 O ATOM 0 H SER A 65 8.905 -5.447 3.378 1.00 6.85 H new ATOM 0 HA SER A 65 8.571 -5.078 6.250 1.00 6.90 H new ATOM 0 HB2 SER A 65 7.916 -3.301 3.775 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.586 -2.766 5.410 1.00 7.28 H new ATOM 0 HG SER A 65 9.957 -2.823 4.022 1.00 10.56 H new ATOM 1046 N THR A 66 5.960 -4.830 6.491 1.00 4.48 N ATOM 1047 CA THR A 66 4.486 -5.106 6.681 1.00 3.80 C ATOM 1048 C THR A 66 3.828 -3.760 6.607 1.00 4.60 C ATOM 1049 O THR A 66 4.089 -2.831 7.380 1.00 5.33 O ATOM 1050 CB THR A 66 4.112 -5.873 7.963 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.542 -7.240 7.893 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.571 -5.986 8.127 1.00 3.40 C ATOM 0 H THR A 66 6.398 -4.359 7.283 1.00 4.48 H new ATOM 0 HA THR A 66 4.140 -5.791 5.907 1.00 3.80 H new ATOM 0 HB THR A 66 4.583 -5.320 8.776 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.294 -7.704 8.720 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.342 -6.533 9.042 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.137 -4.988 8.182 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.152 -6.517 7.272 1.00 3.40 H new ATOM 1060 N LEU A 67 2.868 -3.603 5.663 1.00 4.17 N ATOM 1061 CA LEU A 67 2.103 -2.403 5.488 1.00 3.85 C ATOM 1062 C LEU A 67 0.697 -2.678 6.036 1.00 3.80 C ATOM 1063 O LEU A 67 0.169 -3.775 5.986 1.00 5.54 O ATOM 1064 CB LEU A 67 2.063 -2.049 3.954 1.00 7.18 C ATOM 1065 CG LEU A 67 3.281 -1.495 3.160 1.00 9.67 C ATOM 1066 CD1 LEU A 67 3.572 -0.078 3.492 1.00 8.12 C ATOM 1067 CD2 LEU A 67 4.562 -2.345 3.409 1.00 11.66 C ATOM 0 H LEU A 67 2.620 -4.339 5.002 1.00 4.17 H new ATOM 0 HA LEU A 67 2.540 -1.556 6.017 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.751 -2.958 3.439 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.261 -1.321 3.830 1.00 7.18 H new ATOM 0 HG LEU A 67 3.003 -1.557 2.108 1.00 9.67 H new ATOM 0 HD11 LEU A 67 4.430 0.263 2.913 1.00 8.12 H new ATOM 0 HD12 LEU A 67 2.705 0.537 3.252 1.00 8.12 H new ATOM 0 HD13 LEU A 67 3.795 0.008 4.555 1.00 8.12 H new ATOM 0 HD21 LEU A 67 5.392 -1.928 2.838 1.00 11.66 H new ATOM 0 HD22 LEU A 67 4.808 -2.330 4.471 1.00 11.66 H new ATOM 0 HD23 LEU A 67 4.384 -3.373 3.092 1.00 11.66 H new ATOM 1079 N HIS A 68 -0.059 -1.656 6.466 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.423 -1.848 6.905 1.00 4.17 C ATOM 1081 C HIS A 68 -2.334 -1.216 5.824 1.00 5.32 C ATOM 1082 O HIS A 68 -2.178 -0.080 5.401 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.654 -1.288 8.302 1.00 5.57 C ATOM 1084 CG HIS A 68 -1.345 -2.382 9.281 1.00 9.95 C ATOM 1085 ND1 HIS A 68 -0.067 -2.717 9.533 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -2.127 -3.358 9.840 1.00 12.79 C ATOM 1087 CE1 HIS A 68 -0.126 -3.868 10.307 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -1.349 -4.262 10.532 1.00 16.30 N ATOM 0 H HIS A 68 0.266 -0.690 6.514 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.660 -2.907 7.003 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.015 -0.423 8.479 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.685 -0.952 8.415 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -3.202 -3.412 9.751 1.00 12.79 H new ATOM 0 HE1 HIS A 68 0.747 -4.382 10.682 1.00 14.75 H new ATOM 0 HE2 HIS A 68 -1.659 -5.057 11.092 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.306 -1.968 5.246 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.244 -1.440 4.221 1.00 3.97 C ATOM 1098 C LEU A 69 -5.388 -0.819 4.931 1.00 5.07 C ATOM 1099 O LEU A 69 -6.072 -1.532 5.680 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.656 -2.570 3.313 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.715 -2.236 2.335 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.284 -1.045 1.455 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.872 -3.488 1.484 1.00 9.96 C ATOM 0 H LEU A 69 -3.461 -2.950 5.475 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.784 -0.678 3.592 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.777 -2.917 2.769 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -5.000 -3.402 3.927 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.646 -1.948 2.824 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.076 -0.814 0.742 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.098 -0.175 2.085 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.373 -1.303 0.915 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.642 -3.322 0.731 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.926 -3.714 0.992 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.160 -4.326 2.119 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.728 0.483 4.758 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.004 0.971 5.189 1.00 6.26 C ATOM 1117 C VAL A 70 -7.813 1.511 3.999 1.00 9.22 C ATOM 1118 O VAL A 70 -7.339 1.767 2.884 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.135 2.027 6.336 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -6.339 1.472 7.486 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.504 3.344 5.855 1.00 8.54 C ATOM 0 H VAL A 70 -5.125 1.183 4.326 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.379 0.055 5.646 1.00 6.26 H new ATOM 0 HB VAL A 70 -8.170 2.216 6.621 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -6.386 2.162 8.328 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -6.753 0.508 7.783 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -5.301 1.343 7.181 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.585 4.095 6.641 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.453 3.179 5.618 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -7.026 3.694 4.964 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.141 1.588 4.218 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.017 1.974 3.160 1.00 16.06 C ATOM 1133 C LEU A 71 -10.722 3.213 3.540 1.00 18.09 C ATOM 1134 O LEU A 71 -11.302 3.322 4.579 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.048 0.799 2.993 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.415 -0.523 2.578 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -11.467 -1.676 2.547 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -9.664 -0.469 1.304 1.00 19.57 C ATOM 0 H LEU A 71 -9.597 1.387 5.108 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.477 2.159 2.232 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.578 0.657 3.935 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.792 1.084 2.249 1.00 17.10 H new ATOM 0 HG LEU A 71 -9.676 -0.734 3.351 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -10.981 -2.604 2.247 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -11.902 -1.798 3.539 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -12.254 -1.432 1.833 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -9.247 -1.452 1.085 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -10.335 -0.172 0.498 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.855 0.257 1.389 1.00 19.57 H new ATOM 1150 N ARG A 72 -10.764 4.188 2.611 1.00 21.47 N ATOM 1151 CA ARG A 72 -11.411 5.499 2.819 1.00 25.83 C ATOM 1152 C ARG A 72 -12.927 5.399 2.966 1.00 27.74 C ATOM 1153 O ARG A 72 -13.615 4.777 2.143 1.00 30.65 O ATOM 1154 CB ARG A 72 -10.993 6.449 1.653 1.00 28.49 C ATOM 1155 CG ARG A 72 -11.571 7.846 1.805 1.00 31.79 C ATOM 1156 CD ARG A 72 -10.874 8.883 0.874 1.00 34.05 C ATOM 1157 NE ARG A 72 -11.278 10.284 1.192 1.00 35.08 N ATOM 1158 CZ ARG A 72 -10.981 11.442 0.560 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -10.228 11.534 -0.533 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -11.587 12.594 0.974 1.00 35.02 N ATOM 0 H ARG A 72 -10.346 4.087 1.686 1.00 21.47 H new ATOM 0 HA ARG A 72 -11.067 5.912 3.767 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -9.906 6.512 1.612 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -11.324 6.023 0.706 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -12.638 7.821 1.582 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -11.470 8.167 2.842 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -9.793 8.787 0.971 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -11.122 8.662 -0.164 1.00 34.05 H new ATOM 0 HE ARG A 72 -11.871 10.384 2.016 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -9.830 10.693 -0.951 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -10.048 12.446 -0.953 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -12.251 12.571 1.748 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -11.375 13.477 0.509 1.00 35.02 H new ATOM 1174 N LEU A 73 -13.502 5.977 4.033 1.00 28.93 N ATOM 1175 CA LEU A 73 -14.919 5.955 4.300 1.00 30.76 C ATOM 1176 C LEU A 73 -15.597 7.072 3.432 1.00 32.18 C ATOM 1177 O LEU A 73 -14.978 8.109 3.122 1.00 32.31 O ATOM 1178 CB LEU A 73 -15.180 6.002 5.844 1.00 30.53 C ATOM 1179 CG LEU A 73 -15.322 4.601 6.447 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -13.966 3.802 6.524 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -16.056 4.644 7.845 1.00 29.11 C ATOM 0 H LEU A 73 -12.967 6.480 4.741 1.00 28.93 H new ATOM 0 HA LEU A 73 -15.392 5.021 3.995 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -14.359 6.526 6.334 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -16.086 6.575 6.041 1.00 30.53 H new ATOM 0 HG LEU A 73 -15.950 4.042 5.753 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -14.147 2.820 6.962 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -13.557 3.682 5.521 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -13.255 4.350 7.143 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -16.139 3.633 8.243 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -15.484 5.261 8.538 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -17.052 5.068 7.720 1.00 29.11 H new ATOM 1193 N ARG A 74 -16.834 6.874 3.058 1.00 33.82 N ATOM 1194 CA ARG A 74 -17.564 7.717 2.120 1.00 35.33 C ATOM 1195 C ARG A 74 -18.159 9.015 2.793 1.00 36.22 C ATOM 1196 O ARG A 74 -18.951 8.897 3.741 1.00 36.70 O ATOM 1197 CB ARG A 74 -18.607 6.831 1.370 1.00 36.91 C ATOM 1198 CG ARG A 74 -19.276 7.471 0.133 1.00 38.62 C ATOM 1199 CD ARG A 74 -18.348 7.745 -1.055 1.00 39.75 C ATOM 1200 NE ARG A 74 -17.978 6.489 -1.769 1.00 41.13 N ATOM 1201 CZ ARG A 74 -17.282 6.432 -2.904 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -16.495 7.391 -3.292 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -17.435 5.404 -3.679 1.00 41.93 N ATOM 0 H ARG A 74 -17.391 6.094 3.406 1.00 33.82 H new ATOM 0 HA ARG A 74 -16.878 8.125 1.377 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -18.114 5.911 1.056 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -19.388 6.549 2.076 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -20.081 6.817 -0.201 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -19.735 8.412 0.437 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -18.838 8.427 -1.750 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -17.444 8.243 -0.703 1.00 39.75 H new ATOM 0 HE ARG A 74 -18.281 5.606 -1.357 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -16.392 8.229 -2.720 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -15.981 7.305 -4.169 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -18.079 4.658 -3.416 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -16.912 5.341 -4.552 1.00 41.93 H new ATOM 1217 N GLY A 75 -17.763 10.217 2.333 1.00 36.31 N ATOM 1218 CA GLY A 75 -18.381 11.449 2.813 1.00 36.07 C ATOM 1219 C GLY A 75 -17.313 12.443 3.324 1.00 36.16 C ATOM 1220 O GLY A 75 -17.633 13.443 3.899 1.00 36.26 O ATOM 0 H GLY A 75 -17.028 10.352 1.639 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -18.956 11.909 2.009 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -19.082 11.219 3.615 1.00 36.07 H new ATOM 1224 N GLY A 76 -15.971 12.078 3.251 1.00 36.05 N ATOM 1225 CA GLY A 76 -14.886 12.917 3.749 1.00 36.19 C ATOM 1226 C GLY A 76 -13.579 12.279 3.413 1.00 36.20 C ATOM 1227 O GLY A 76 -12.579 12.716 4.024 1.00 0.00 O ATOM 1228 OXT GLY A 76 -13.589 11.339 2.586 1.00 0.00 O ATOM 0 H GLY A 76 -15.654 11.198 2.844 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -14.945 13.910 3.304 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -14.975 13.045 4.828 1.00 36.19 H new TER 1232 GLY A 76