USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 629 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 55 THR OG1 : rot 115:sc= 0.963 USER MOD Set 1.2: A 57 SER OG : rot -81:sc= 1.23 USER MOD Set 2.1: A 22 THR OG1 : rot 180:sc= 0.11 USER MOD Set 2.2: A 25 ASN : amide:sc= 0.254 K(o=0.36,f=-4!) USER MOD Set 3.1: A 7 THR OG1 : rot 180:sc= 0.0437 USER MOD Set 3.2: A 9 THR OG1 : rot -16:sc= 0.0348 USER MOD Single : A 1 MET CE :methyl 172:sc= 0 (180deg=-0.0431) USER MOD Single : A 1 MET N :NH3+ -174:sc= 1.83 (180deg=1.67) USER MOD Single : A 2 GLN : amide:sc= -0.393 K(o=-0.39,f=-3.5!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -143:sc= 1.22 (180deg=0.501) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 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+ -149:sc= 1.37 (180deg=0.198!) USER MOD Single : A 29 LYS NZ :NH3+ 175:sc= 0.0816 (180deg=0.0669) USER MOD Single : A 31 GLN : amide:sc= 0 K(o=0,f=-0.55) USER MOD Single : A 33 LYS NZ :NH3+ -134:sc= 0.0472 (180deg=0) USER MOD Single : A 40 GLN : amide:sc=-0.00998 X(o=-0.01,f=0) USER MOD Single : A 41 GLN : amide:sc= 1.18 K(o=1.2,f=-1.9!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 TYR OH : rot 30:sc= 0.803 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=-0.28) USER MOD Single : A 63 LYS NZ :NH3+ -179:sc= 1.25 (180deg=1.12) USER MOD Single : A 65 SER OG : rot 88:sc= 1.05 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.219 -7.266 -5.224 1.00 9.67 N ATOM 2 CA MET A 1 11.231 -7.107 -3.732 1.00 10.38 C ATOM 3 C MET A 1 9.942 -7.610 -3.142 1.00 9.62 C ATOM 4 O MET A 1 8.874 -7.312 -3.679 1.00 9.62 O ATOM 5 CB MET A 1 11.472 -5.650 -3.425 1.00 13.77 C ATOM 6 CG MET A 1 11.629 -5.253 -1.938 1.00 16.29 C ATOM 7 SD MET A 1 12.465 -3.581 -1.887 1.00 17.17 S ATOM 8 CE MET A 1 11.000 -2.581 -1.453 1.00 16.11 C ATOM 0 H1 MET A 1 12.151 -7.010 -5.608 1.00 9.67 H new ATOM 0 H2 MET A 1 11.004 -8.254 -5.466 1.00 9.67 H new ATOM 0 H3 MET A 1 10.493 -6.644 -5.634 1.00 9.67 H new ATOM 0 HA MET A 1 12.027 -7.700 -3.282 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.373 -5.339 -3.954 1.00 13.77 H new ATOM 0 HB3 MET A 1 10.644 -5.076 -3.841 1.00 13.77 H new ATOM 0 HG2 MET A 1 10.656 -5.210 -1.448 1.00 16.29 H new ATOM 0 HG3 MET A 1 12.223 -5.995 -1.404 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.309 -1.559 -1.233 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.301 -2.577 -2.290 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.514 -3.009 -0.577 1.00 16.11 H new ATOM 20 N GLN A 2 10.003 -8.365 -1.967 1.00 9.27 N ATOM 21 CA GLN A 2 8.782 -8.765 -1.280 1.00 9.07 C ATOM 22 C GLN A 2 8.323 -7.660 -0.273 1.00 8.72 C ATOM 23 O GLN A 2 9.150 -7.042 0.388 1.00 8.22 O ATOM 24 CB GLN A 2 9.232 -10.003 -0.503 1.00 14.46 C ATOM 25 CG GLN A 2 8.124 -10.741 0.222 1.00 17.01 C ATOM 26 CD GLN A 2 8.588 -12.063 0.837 1.00 20.10 C ATOM 27 OE1 GLN A 2 9.305 -12.040 1.848 1.00 21.89 O ATOM 28 NE2 GLN A 2 8.345 -13.260 0.196 1.00 19.49 N ATOM 0 H GLN A 2 10.867 -8.677 -1.525 1.00 9.27 H new ATOM 0 HA GLN A 2 7.946 -8.936 -1.958 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.715 -10.693 -1.195 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.985 -9.703 0.225 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.724 -10.102 1.009 1.00 17.01 H new ATOM 0 HG3 GLN A 2 7.309 -10.937 -0.475 1.00 17.01 H new ATOM 0 HE21 GLN A 2 7.755 -13.282 -0.636 1.00 19.49 H new ATOM 0 HE22 GLN A 2 8.755 -14.123 0.554 1.00 19.49 H new ATOM 37 N ILE A 3 6.972 -7.367 -0.189 1.00 5.87 N ATOM 38 CA ILE A 3 6.366 -6.638 0.929 1.00 5.07 C ATOM 39 C ILE A 3 5.097 -7.393 1.235 1.00 4.01 C ATOM 40 O ILE A 3 4.565 -8.183 0.509 1.00 4.61 O ATOM 41 CB ILE A 3 5.999 -5.162 0.779 1.00 6.55 C ATOM 42 CG1 ILE A 3 4.894 -4.884 -0.280 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.340 -4.493 0.352 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.671 -3.333 -0.415 1.00 10.83 C ATOM 0 H ILE A 3 6.300 -7.641 -0.906 1.00 5.87 H new ATOM 0 HA ILE A 3 7.142 -6.601 1.693 1.00 5.07 H new ATOM 0 HB ILE A 3 5.577 -4.775 1.706 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.184 -5.305 -1.243 1.00 4.72 H new ATOM 0 HG13 ILE A 3 3.964 -5.371 0.013 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.186 -3.423 0.217 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.091 -4.656 1.125 1.00 5.58 H new ATOM 0 HG23 ILE A 3 7.683 -4.931 -0.585 1.00 5.58 H new ATOM 0 HD11 ILE A 3 3.897 -3.140 -1.157 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.361 -2.925 0.547 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.600 -2.858 -0.728 1.00 10.83 H new ATOM 56 N PHE A 4 4.608 -7.091 2.439 1.00 4.55 N ATOM 57 CA PHE A 4 3.434 -7.785 2.937 1.00 4.68 C ATOM 58 C PHE A 4 2.361 -6.772 3.213 1.00 5.30 C ATOM 59 O PHE A 4 2.577 -5.791 3.841 1.00 5.58 O ATOM 60 CB PHE A 4 3.633 -8.506 4.304 1.00 4.83 C ATOM 61 CG PHE A 4 4.740 -9.575 4.234 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.602 -10.715 3.457 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.953 -9.359 4.947 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.649 -11.615 3.380 1.00 9.10 C ATOM 65 CE2 PHE A 4 7.015 -10.260 4.785 1.00 10.61 C ATOM 66 CZ PHE A 4 6.893 -11.339 3.945 1.00 8.90 C ATOM 0 H PHE A 4 4.998 -6.389 3.068 1.00 4.55 H new ATOM 0 HA PHE A 4 3.197 -8.522 2.170 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.886 -7.771 5.068 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.696 -8.973 4.608 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.685 -10.898 2.917 1.00 6.69 H new ATOM 0 HD2 PHE A 4 6.054 -8.510 5.606 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.499 -12.555 2.870 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.937 -10.104 5.326 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.746 -11.963 3.726 1.00 8.90 H new ATOM 76 N VAL A 5 1.147 -6.918 2.685 1.00 4.44 N ATOM 77 CA VAL A 5 0.121 -5.896 2.980 1.00 3.87 C ATOM 78 C VAL A 5 -0.906 -6.586 3.857 1.00 4.93 C ATOM 79 O VAL A 5 -1.367 -7.676 3.500 1.00 6.84 O ATOM 80 CB VAL A 5 -0.456 -5.364 1.676 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.516 -4.328 2.058 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.558 -4.727 0.779 1.00 9.13 C ATOM 0 H VAL A 5 0.851 -7.686 2.082 1.00 4.44 H new ATOM 0 HA VAL A 5 0.517 -5.025 3.502 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.862 -6.203 1.111 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.963 -3.914 1.154 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.290 -4.804 2.660 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.051 -3.527 2.633 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.069 -4.373 -0.129 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.021 -3.885 1.294 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.323 -5.458 0.518 1.00 9.13 H new ATOM 92 N LYS A 6 -1.291 -6.048 5.043 1.00 6.04 N ATOM 93 CA LYS A 6 -2.286 -6.663 5.993 1.00 6.12 C ATOM 94 C LYS A 6 -3.602 -5.867 5.735 1.00 6.57 C ATOM 95 O LYS A 6 -3.636 -4.651 5.769 1.00 5.76 O ATOM 96 CB LYS A 6 -1.905 -6.359 7.498 1.00 7.45 C ATOM 97 CG LYS A 6 -0.722 -7.187 8.045 1.00 11.12 C ATOM 98 CD LYS A 6 -1.000 -8.615 8.555 1.00 14.54 C ATOM 99 CE LYS A 6 0.262 -9.364 9.020 1.00 18.84 C ATOM 100 NZ LYS A 6 -0.219 -10.512 9.758 1.00 20.55 N ATOM 0 H LYS A 6 -0.919 -5.161 5.382 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.342 -7.741 5.842 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.663 -5.300 7.590 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.779 -6.542 8.124 1.00 7.45 H new ATOM 0 HG2 LYS A 6 0.027 -7.256 7.257 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -0.273 -6.624 8.863 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -1.707 -8.564 9.383 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -1.480 -9.188 7.761 1.00 14.54 H new ATOM 0 HE2 LYS A 6 0.871 -9.671 8.170 1.00 18.84 H new ATOM 0 HE3 LYS A 6 0.887 -8.728 9.647 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 0.590 -11.066 10.104 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.789 -10.191 10.566 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.804 -11.105 9.135 1.00 20.55 H new ATOM 114 N THR A 7 -4.677 -6.650 5.563 1.00 7.41 N ATOM 115 CA THR A 7 -5.978 -6.010 5.270 1.00 7.48 C ATOM 116 C THR A 7 -6.788 -5.628 6.559 1.00 8.75 C ATOM 117 O THR A 7 -6.293 -5.718 7.707 1.00 8.58 O ATOM 118 CB THR A 7 -6.802 -6.836 4.291 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.192 -8.090 4.919 1.00 11.78 O ATOM 120 CG2 THR A 7 -5.992 -7.146 3.010 1.00 9.17 C ATOM 0 H THR A 7 -4.684 -7.669 5.616 1.00 7.41 H new ATOM 0 HA THR A 7 -5.748 -5.063 4.782 1.00 7.48 H new ATOM 0 HB THR A 7 -7.686 -6.260 4.018 1.00 9.61 H new ATOM 0 HG1 THR A 7 -7.724 -8.620 4.289 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.603 -7.737 2.327 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.706 -6.212 2.526 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.096 -7.708 3.273 1.00 9.17 H new ATOM 128 N LEU A 8 -8.079 -5.323 6.411 1.00 9.84 N ATOM 129 CA LEU A 8 -9.014 -5.219 7.521 1.00 14.15 C ATOM 130 C LEU A 8 -9.147 -6.524 8.249 1.00 17.37 C ATOM 131 O LEU A 8 -9.256 -6.629 9.483 1.00 17.01 O ATOM 132 CB LEU A 8 -10.434 -4.877 7.043 1.00 16.63 C ATOM 133 CG LEU A 8 -11.558 -4.561 8.122 1.00 18.88 C ATOM 134 CD1 LEU A 8 -11.145 -3.381 9.049 1.00 19.31 C ATOM 135 CD2 LEU A 8 -12.900 -4.255 7.452 1.00 18.59 C ATOM 0 H LEU A 8 -8.505 -5.140 5.502 1.00 9.84 H new ATOM 0 HA LEU A 8 -8.611 -4.436 8.163 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -10.359 -4.012 6.384 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.786 -5.711 6.436 1.00 16.63 H new ATOM 0 HG LEU A 8 -11.671 -5.455 8.735 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -11.937 -3.193 9.774 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -10.225 -3.636 9.575 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -10.983 -2.486 8.448 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -13.648 -4.043 8.216 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -12.792 -3.388 6.800 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -13.217 -5.115 6.863 1.00 18.59 H new ATOM 147 N THR A 9 -9.107 -7.656 7.565 1.00 18.33 N ATOM 148 CA THR A 9 -9.338 -8.987 8.130 1.00 19.24 C ATOM 149 C THR A 9 -8.018 -9.680 8.538 1.00 19.48 C ATOM 150 O THR A 9 -8.077 -10.815 9.036 1.00 23.14 O ATOM 151 CB THR A 9 -10.113 -9.905 7.245 1.00 18.97 C ATOM 152 OG1 THR A 9 -9.423 -10.176 6.001 1.00 20.24 O ATOM 153 CG2 THR A 9 -11.486 -9.254 6.902 1.00 19.70 C ATOM 0 H THR A 9 -8.906 -7.680 6.565 1.00 18.33 H new ATOM 0 HA THR A 9 -9.947 -8.796 9.014 1.00 19.24 H new ATOM 0 HB THR A 9 -10.240 -10.844 7.784 1.00 18.97 H new ATOM 0 HG1 THR A 9 -8.711 -9.516 5.871 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.054 -9.923 6.255 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.044 -9.077 7.821 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.321 -8.306 6.389 1.00 19.70 H new ATOM 161 N GLY A 10 -6.824 -9.040 8.362 1.00 19.43 N ATOM 162 CA GLY A 10 -5.521 -9.502 8.807 1.00 18.74 C ATOM 163 C GLY A 10 -4.878 -10.500 7.942 1.00 17.62 C ATOM 164 O GLY A 10 -3.712 -10.860 8.151 1.00 19.74 O ATOM 0 H GLY A 10 -6.768 -8.144 7.878 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -4.859 -8.641 8.894 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -5.626 -9.925 9.806 1.00 18.74 H new ATOM 168 N LYS A 11 -5.545 -10.918 6.836 1.00 13.56 N ATOM 169 CA LYS A 11 -5.062 -11.698 5.712 1.00 11.91 C ATOM 170 C LYS A 11 -3.917 -10.940 5.083 1.00 10.18 C ATOM 171 O LYS A 11 -3.859 -9.701 5.060 1.00 9.10 O ATOM 172 CB LYS A 11 -6.129 -11.838 4.616 1.00 13.43 C ATOM 173 CG LYS A 11 -5.591 -12.715 3.438 1.00 16.69 C ATOM 174 CD LYS A 11 -6.557 -12.812 2.254 1.00 17.92 C ATOM 175 CE LYS A 11 -6.821 -11.416 1.646 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.022 -11.494 0.754 1.00 21.93 N ATOM 0 H LYS A 11 -6.531 -10.684 6.716 1.00 13.56 H new ATOM 0 HA LYS A 11 -4.782 -12.684 6.082 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.029 -12.290 5.032 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.409 -10.852 4.245 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -4.645 -12.301 3.091 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -5.383 -13.718 3.809 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -6.142 -13.473 1.493 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.498 -13.255 2.581 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -6.986 -10.685 2.438 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -5.952 -11.081 1.080 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -7.878 -10.884 -0.076 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.159 -12.476 0.442 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.863 -11.176 1.276 1.00 21.93 H new ATOM 190 N THR A 12 -2.873 -11.734 4.768 1.00 9.63 N ATOM 191 CA THR A 12 -1.631 -11.267 4.300 1.00 9.85 C ATOM 192 C THR A 12 -1.655 -11.358 2.836 1.00 11.66 C ATOM 193 O THR A 12 -1.718 -12.446 2.300 1.00 12.33 O ATOM 194 CB THR A 12 -0.455 -12.056 4.874 1.00 10.85 C ATOM 195 OG1 THR A 12 -0.167 -11.520 6.175 1.00 10.91 O ATOM 196 CG2 THR A 12 0.858 -11.806 3.990 1.00 9.63 C ATOM 0 H THR A 12 -2.913 -12.750 4.849 1.00 9.63 H new ATOM 0 HA THR A 12 -1.485 -10.238 4.628 1.00 9.85 H new ATOM 0 HB THR A 12 -0.709 -13.116 4.896 1.00 10.85 H new ATOM 0 HG1 THR A 12 0.585 -12.009 6.571 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.691 -12.372 4.407 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.675 -12.131 2.966 1.00 9.63 H new ATOM 0 HG23 THR A 12 1.103 -10.744 3.995 1.00 9.63 H new ATOM 204 N ILE A 13 -1.610 -10.227 2.129 1.00 10.42 N ATOM 205 CA ILE A 13 -1.339 -10.115 0.686 1.00 11.84 C ATOM 206 C ILE A 13 0.173 -9.961 0.573 1.00 10.55 C ATOM 207 O ILE A 13 0.784 -9.054 1.111 1.00 11.92 O ATOM 208 CB ILE A 13 -2.046 -8.909 0.140 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.587 -9.039 0.341 1.00 14.87 C ATOM 210 CG2 ILE A 13 -1.538 -8.671 -1.328 1.00 17.08 C ATOM 211 CD1 ILE A 13 -4.362 -7.737 0.058 1.00 16.46 C ATOM 0 H ILE A 13 -1.769 -9.318 2.564 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.690 -10.979 0.121 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.806 -7.997 0.687 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -3.964 -9.825 -0.313 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.785 -9.354 1.366 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.037 -7.798 -1.749 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -0.461 -8.503 -1.318 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -1.763 -9.546 -1.937 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -5.427 -7.905 0.219 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -4.013 -6.953 0.730 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.195 -7.431 -0.975 1.00 16.46 H new ATOM 223 N THR A 14 0.839 -10.910 -0.171 1.00 9.39 N ATOM 224 CA THR A 14 2.254 -10.784 -0.426 1.00 9.63 C ATOM 225 C THR A 14 2.395 -10.196 -1.773 1.00 11.20 C ATOM 226 O THR A 14 1.963 -10.730 -2.781 1.00 11.63 O ATOM 227 CB THR A 14 3.067 -12.029 -0.374 1.00 10.38 C ATOM 228 OG1 THR A 14 2.966 -12.620 0.905 1.00 16.30 O ATOM 229 CG2 THR A 14 4.538 -11.714 -0.564 1.00 11.66 C ATOM 0 H THR A 14 0.401 -11.736 -0.579 1.00 9.39 H new ATOM 0 HA THR A 14 2.647 -10.174 0.387 1.00 9.63 H new ATOM 0 HB THR A 14 2.696 -12.688 -1.159 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.503 -13.440 0.930 1.00 16.30 H new ATOM 0 HG21 THR A 14 5.116 -12.637 -0.523 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.686 -11.236 -1.533 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.871 -11.042 0.227 1.00 11.66 H new ATOM 237 N LEU A 15 3.049 -9.032 -1.908 1.00 8.29 N ATOM 238 CA LEU A 15 3.165 -8.367 -3.184 1.00 9.03 C ATOM 239 C LEU A 15 4.534 -8.476 -3.677 1.00 8.59 C ATOM 240 O LEU A 15 5.510 -8.509 -2.952 1.00 7.79 O ATOM 241 CB LEU A 15 2.906 -6.845 -3.096 1.00 11.08 C ATOM 242 CG LEU A 15 1.574 -6.318 -2.675 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.432 -4.818 -2.584 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.422 -6.742 -3.629 1.00 15.27 C ATOM 0 H LEU A 15 3.502 -8.542 -1.137 1.00 8.29 H new ATOM 0 HA LEU A 15 2.428 -8.846 -3.828 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.645 -6.434 -2.408 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.119 -6.427 -4.080 1.00 11.08 H new ATOM 0 HG LEU A 15 1.506 -6.757 -1.679 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.419 -4.567 -2.269 1.00 15.88 H new ATOM 0 HD12 LEU A 15 2.145 -4.428 -1.858 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.629 -4.374 -3.560 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.520 -6.328 -3.269 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.624 -6.366 -4.632 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.353 -7.830 -3.656 1.00 15.27 H new ATOM 256 N GLU A 16 4.704 -8.436 -5.026 1.00 11.04 N ATOM 257 CA GLU A 16 5.982 -8.112 -5.596 1.00 11.50 C ATOM 258 C GLU A 16 6.076 -6.690 -5.963 1.00 10.13 C ATOM 259 O GLU A 16 5.308 -6.067 -6.687 1.00 9.83 O ATOM 260 CB GLU A 16 6.378 -9.103 -6.709 1.00 17.22 C ATOM 261 CG GLU A 16 7.857 -8.854 -7.235 1.00 23.33 C ATOM 262 CD GLU A 16 8.907 -9.509 -6.336 1.00 26.99 C ATOM 263 OE1 GLU A 16 8.540 -10.206 -5.345 1.00 28.90 O ATOM 264 OE2 GLU A 16 10.119 -9.409 -6.723 1.00 28.86 O ATOM 0 H GLU A 16 3.967 -8.625 -5.706 1.00 11.04 H new ATOM 0 HA GLU A 16 6.744 -8.243 -4.827 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.295 -10.122 -6.332 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.678 -9.012 -7.540 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.952 -9.247 -8.247 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.046 -7.782 -7.290 1.00 23.33 H new ATOM 271 N VAL A 17 7.172 -6.142 -5.515 1.00 8.99 N ATOM 272 CA VAL A 17 7.395 -4.740 -5.761 1.00 8.85 C ATOM 273 C VAL A 17 8.808 -4.510 -6.127 1.00 8.04 C ATOM 274 O VAL A 17 9.652 -5.365 -6.069 1.00 8.99 O ATOM 275 CB VAL A 17 7.081 -3.833 -4.518 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.596 -3.995 -4.029 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.964 -4.157 -3.332 1.00 10.54 C ATOM 0 H VAL A 17 7.905 -6.624 -4.994 1.00 8.99 H new ATOM 0 HA VAL A 17 6.715 -4.469 -6.569 1.00 8.85 H new ATOM 0 HB VAL A 17 7.265 -2.815 -4.863 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.424 -3.349 -3.168 1.00 12.05 H new ATOM 0 HG12 VAL A 17 4.916 -3.716 -4.833 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.417 -5.032 -3.746 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.708 -3.503 -2.498 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.812 -5.196 -3.038 1.00 10.54 H new ATOM 0 HG23 VAL A 17 9.009 -4.006 -3.604 1.00 10.54 H new ATOM 287 N GLU A 18 9.197 -3.269 -6.532 1.00 7.29 N ATOM 288 CA GLU A 18 10.513 -2.753 -6.554 1.00 7.08 C ATOM 289 C GLU A 18 10.580 -1.431 -5.742 1.00 6.45 C ATOM 290 O GLU A 18 9.525 -0.781 -5.456 1.00 5.28 O ATOM 291 CB GLU A 18 11.009 -2.636 -8.015 1.00 10.28 C ATOM 292 CG GLU A 18 10.357 -1.530 -8.881 1.00 12.65 C ATOM 293 CD GLU A 18 10.954 -1.635 -10.278 1.00 14.15 C ATOM 294 OE1 GLU A 18 12.193 -1.535 -10.380 1.00 14.33 O ATOM 295 OE2 GLU A 18 10.242 -1.891 -11.273 1.00 18.17 O ATOM 0 H GLU A 18 8.517 -2.587 -6.868 1.00 7.29 H new ATOM 0 HA GLU A 18 11.203 -3.437 -6.060 1.00 7.08 H new ATOM 0 HB2 GLU A 18 12.085 -2.465 -7.997 1.00 10.28 H new ATOM 0 HB3 GLU A 18 10.847 -3.595 -8.508 1.00 10.28 H new ATOM 0 HG2 GLU A 18 9.275 -1.657 -8.915 1.00 12.65 H new ATOM 0 HG3 GLU A 18 10.549 -0.545 -8.455 1.00 12.65 H new ATOM 302 N PRO A 19 11.792 -1.039 -5.293 1.00 7.24 N ATOM 303 CA PRO A 19 12.002 0.280 -4.669 1.00 7.07 C ATOM 304 C PRO A 19 11.447 1.447 -5.445 1.00 6.65 C ATOM 305 O PRO A 19 10.955 2.346 -4.735 1.00 6.37 O ATOM 306 CB PRO A 19 13.497 0.344 -4.552 1.00 7.61 C ATOM 307 CG PRO A 19 13.974 -1.087 -4.348 1.00 8.16 C ATOM 308 CD PRO A 19 13.023 -1.883 -5.290 1.00 7.49 C ATOM 0 HA PRO A 19 11.468 0.366 -3.723 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.939 0.776 -5.450 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.794 0.976 -3.715 1.00 7.61 H new ATOM 0 HG2 PRO A 19 15.021 -1.212 -4.625 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.879 -1.405 -3.310 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.442 -1.994 -6.290 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.826 -2.887 -4.914 1.00 7.49 H new ATOM 316 N SER A 20 11.514 1.413 -6.796 1.00 6.80 N ATOM 317 CA SER A 20 11.017 2.419 -7.632 1.00 6.28 C ATOM 318 C SER A 20 9.481 2.435 -7.854 1.00 8.45 C ATOM 319 O SER A 20 9.016 3.354 -8.528 1.00 7.26 O ATOM 320 CB SER A 20 11.620 2.335 -9.080 1.00 8.57 C ATOM 321 OG SER A 20 13.050 2.333 -8.977 1.00 11.13 O ATOM 0 H SER A 20 11.938 0.639 -7.307 1.00 6.80 H new ATOM 0 HA SER A 20 11.311 3.314 -7.083 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.275 1.431 -9.582 1.00 8.57 H new ATOM 0 HB3 SER A 20 11.284 3.181 -9.680 1.00 8.57 H new ATOM 0 HG SER A 20 13.442 2.279 -9.873 1.00 11.13 H new ATOM 327 N ASP A 21 8.662 1.439 -7.421 1.00 7.50 N ATOM 328 CA ASP A 21 7.275 1.632 -7.391 1.00 7.70 C ATOM 329 C ASP A 21 6.748 2.806 -6.534 1.00 7.08 C ATOM 330 O ASP A 21 7.294 3.043 -5.460 1.00 8.11 O ATOM 331 CB ASP A 21 6.671 0.331 -6.833 1.00 11.00 C ATOM 332 CG ASP A 21 6.867 -0.767 -7.810 1.00 15.32 C ATOM 333 OD1 ASP A 21 6.656 -0.471 -9.015 1.00 18.03 O ATOM 334 OD2 ASP A 21 7.084 -1.945 -7.448 1.00 14.36 O ATOM 0 H ASP A 21 8.979 0.524 -7.102 1.00 7.50 H new ATOM 0 HA ASP A 21 6.983 1.887 -8.410 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.144 0.076 -5.884 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.608 0.468 -6.633 1.00 11.00 H new ATOM 339 N THR A 22 5.683 3.502 -6.975 1.00 5.37 N ATOM 340 CA THR A 22 5.109 4.527 -6.125 1.00 6.01 C ATOM 341 C THR A 22 3.999 3.886 -5.246 1.00 8.01 C ATOM 342 O THR A 22 3.635 2.753 -5.496 1.00 8.11 O ATOM 343 CB THR A 22 4.458 5.661 -6.908 1.00 8.92 C ATOM 344 OG1 THR A 22 3.494 5.157 -7.784 1.00 10.22 O ATOM 345 CG2 THR A 22 5.606 6.337 -7.740 1.00 9.65 C ATOM 0 H THR A 22 5.228 3.372 -7.879 1.00 5.37 H new ATOM 0 HA THR A 22 5.929 4.940 -5.537 1.00 6.01 H new ATOM 0 HB THR A 22 3.969 6.366 -6.236 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.083 5.896 -8.279 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.196 7.161 -8.324 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.371 6.718 -7.063 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.050 5.602 -8.412 1.00 9.65 H new ATOM 353 N ILE A 23 3.388 4.570 -4.286 1.00 8.32 N ATOM 354 CA ILE A 23 2.281 4.054 -3.488 1.00 9.92 C ATOM 355 C ILE A 23 1.114 3.747 -4.372 1.00 10.01 C ATOM 356 O ILE A 23 0.383 2.716 -4.323 1.00 8.71 O ATOM 357 CB ILE A 23 1.846 4.976 -2.360 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.055 5.259 -1.418 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.559 4.500 -1.579 1.00 10.90 C ATOM 360 CD1 ILE A 23 3.765 4.016 -0.867 1.00 12.30 C ATOM 0 H ILE A 23 3.655 5.522 -4.034 1.00 8.32 H new ATOM 0 HA ILE A 23 2.651 3.146 -3.012 1.00 9.92 H new ATOM 0 HB ILE A 23 1.528 5.912 -2.820 1.00 10.78 H new ATOM 0 HG12 ILE A 23 3.783 5.862 -1.961 1.00 11.38 H new ATOM 0 HG13 ILE A 23 2.706 5.860 -0.578 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.324 5.218 -0.794 1.00 10.90 H new ATOM 0 HG22 ILE A 23 -0.281 4.430 -2.270 1.00 10.90 H new ATOM 0 HG23 ILE A 23 0.745 3.523 -1.133 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.590 4.323 -0.224 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.058 3.419 -0.290 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.152 3.421 -1.694 1.00 12.30 H new ATOM 372 N GLU A 24 0.883 4.625 -5.408 1.00 9.54 N ATOM 373 CA GLU A 24 -0.116 4.285 -6.457 1.00 11.81 C ATOM 374 C GLU A 24 0.125 3.029 -7.292 1.00 11.14 C ATOM 375 O GLU A 24 -0.795 2.313 -7.602 1.00 10.62 O ATOM 376 CB GLU A 24 -0.245 5.449 -7.419 1.00 19.24 C ATOM 377 CG GLU A 24 -1.497 5.394 -8.354 1.00 27.76 C ATOM 378 CD GLU A 24 -1.654 6.670 -9.182 1.00 32.92 C ATOM 379 OE1 GLU A 24 -2.165 7.663 -8.609 1.00 36.51 O ATOM 380 OE2 GLU A 24 -1.425 6.635 -10.405 1.00 34.80 O ATOM 0 H GLU A 24 1.352 5.523 -5.528 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.017 4.074 -5.880 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.279 6.375 -6.844 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.651 5.491 -8.038 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.412 4.537 -9.022 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.392 5.241 -7.751 1.00 27.76 H new ATOM 387 N ASN A 25 1.449 2.708 -7.650 1.00 9.43 N ATOM 388 CA ASN A 25 1.795 1.355 -8.213 1.00 10.96 C ATOM 389 C ASN A 25 1.495 0.183 -7.240 1.00 9.68 C ATOM 390 O ASN A 25 1.041 -0.909 -7.611 1.00 9.33 O ATOM 391 CB ASN A 25 3.319 1.159 -8.628 1.00 16.78 C ATOM 392 CG ASN A 25 3.678 2.032 -9.856 1.00 22.31 C ATOM 393 OD1 ASN A 25 4.630 2.839 -9.819 1.00 25.66 O ATOM 394 ND2 ASN A 25 2.986 1.759 -10.979 1.00 24.70 N ATOM 0 H ASN A 25 2.240 3.346 -7.557 1.00 9.43 H new ATOM 0 HA ASN A 25 1.157 1.331 -9.096 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.964 1.422 -7.790 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.505 0.110 -8.857 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.232 2.221 -11.855 1.00 24.70 H new ATOM 0 HD22 ASN A 25 2.216 1.090 -10.954 1.00 24.70 H new ATOM 401 N VAL A 26 1.774 0.385 -5.935 1.00 6.52 N ATOM 402 CA VAL A 26 1.409 -0.479 -4.856 1.00 5.53 C ATOM 403 C VAL A 26 -0.133 -0.705 -4.735 1.00 4.42 C ATOM 404 O VAL A 26 -0.633 -1.807 -4.579 1.00 3.40 O ATOM 405 CB VAL A 26 2.065 -0.185 -3.566 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.952 -1.456 -2.665 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.568 -0.076 -3.762 1.00 8.12 C ATOM 0 H VAL A 26 2.288 1.207 -5.617 1.00 6.52 H new ATOM 0 HA VAL A 26 1.829 -1.443 -5.143 1.00 5.53 H new ATOM 0 HB VAL A 26 1.612 0.718 -3.157 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.430 -1.265 -1.704 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.901 -1.697 -2.506 1.00 7.25 H new ATOM 0 HG13 VAL A 26 2.446 -2.295 -3.155 1.00 7.25 H new ATOM 0 HG21 VAL A 26 4.045 0.141 -2.806 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.953 -1.017 -4.154 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.786 0.727 -4.467 1.00 8.12 H new ATOM 417 N LYS A 27 -0.957 0.349 -4.798 1.00 2.64 N ATOM 418 CA LYS A 27 -2.410 0.310 -4.843 1.00 4.14 C ATOM 419 C LYS A 27 -2.944 -0.512 -6.035 1.00 5.58 C ATOM 420 O LYS A 27 -3.909 -1.269 -5.930 1.00 4.11 O ATOM 421 CB LYS A 27 -3.184 1.577 -4.852 1.00 3.97 C ATOM 422 CG LYS A 27 -2.897 2.369 -3.596 1.00 7.45 C ATOM 423 CD LYS A 27 -3.608 3.706 -3.673 1.00 9.02 C ATOM 424 CE LYS A 27 -3.372 4.437 -2.378 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.869 5.752 -2.368 1.00 15.47 N ATOM 0 H LYS A 27 -0.598 1.304 -4.820 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.582 -0.144 -3.867 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.922 2.166 -5.731 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.250 1.361 -4.919 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.233 1.816 -2.719 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.823 2.521 -3.486 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -3.232 4.289 -4.513 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.675 3.560 -3.839 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.836 3.877 -1.566 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -2.301 4.462 -2.176 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.274 6.343 -1.754 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.857 6.135 -3.335 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.845 5.752 -2.008 1.00 15.47 H new ATOM 439 N ALA A 28 -2.302 -0.376 -7.193 1.00 6.61 N ATOM 440 CA ALA A 28 -2.754 -1.105 -8.431 1.00 7.74 C ATOM 441 C ALA A 28 -2.559 -2.602 -8.245 1.00 9.17 C ATOM 442 O ALA A 28 -3.445 -3.409 -8.559 1.00 11.45 O ATOM 443 CB ALA A 28 -1.859 -0.620 -9.628 1.00 7.68 C ATOM 0 H ALA A 28 -1.481 0.214 -7.325 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.808 -0.903 -8.624 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.164 -1.132 -10.541 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -1.978 0.456 -9.758 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.814 -0.847 -9.416 1.00 7.68 H new ATOM 449 N LYS A 29 -1.389 -3.067 -7.701 1.00 8.96 N ATOM 450 CA LYS A 29 -1.117 -4.454 -7.338 1.00 7.90 C ATOM 451 C LYS A 29 -2.108 -5.012 -6.385 1.00 6.92 C ATOM 452 O LYS A 29 -2.471 -6.137 -6.437 1.00 6.87 O ATOM 453 CB LYS A 29 0.321 -4.545 -6.761 1.00 10.28 C ATOM 454 CG LYS A 29 1.458 -4.185 -7.707 1.00 14.94 C ATOM 455 CD LYS A 29 2.788 -4.041 -6.979 1.00 19.69 C ATOM 456 CE LYS A 29 3.953 -3.379 -7.723 1.00 22.63 C ATOM 457 NZ LYS A 29 4.292 -4.158 -8.889 1.00 24.98 N ATOM 0 H LYS A 29 -0.601 -2.449 -7.507 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.202 -5.061 -8.239 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.381 -3.891 -5.891 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.482 -5.563 -6.406 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.547 -4.954 -8.474 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.222 -3.251 -8.217 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.608 -3.471 -6.067 1.00 19.69 H new ATOM 0 HD3 LYS A 29 3.110 -5.037 -6.674 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.680 -2.366 -8.018 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.818 -3.297 -7.065 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 5.024 -3.663 -9.437 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.651 -5.088 -8.593 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.445 -4.286 -9.479 1.00 24.98 H new ATOM 471 N ILE A 30 -2.585 -4.225 -5.379 1.00 4.57 N ATOM 472 CA ILE A 30 -3.588 -4.549 -4.377 1.00 5.58 C ATOM 473 C ILE A 30 -4.993 -4.743 -4.964 1.00 7.26 C ATOM 474 O ILE A 30 -5.721 -5.692 -4.592 1.00 9.46 O ATOM 475 CB ILE A 30 -3.674 -3.588 -3.186 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.315 -3.426 -2.400 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.751 -4.034 -2.232 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.167 -2.258 -1.389 1.00 2.00 C ATOM 0 H ILE A 30 -2.236 -3.275 -5.257 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.218 -5.499 -3.991 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.915 -2.612 -3.608 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.135 -4.355 -1.859 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.518 -3.327 -3.137 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.801 -3.343 -1.391 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.711 -4.048 -2.748 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.521 -5.035 -1.866 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.176 -2.291 -0.937 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.298 -1.309 -1.908 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.924 -2.353 -0.610 1.00 2.00 H new ATOM 490 N GLN A 31 -5.305 -4.032 -6.062 1.00 7.06 N ATOM 491 CA GLN A 31 -6.625 -4.164 -6.750 1.00 8.67 C ATOM 492 C GLN A 31 -6.771 -5.573 -7.376 1.00 10.90 C ATOM 493 O GLN A 31 -7.717 -6.298 -7.143 1.00 9.63 O ATOM 494 CB GLN A 31 -6.886 -3.144 -7.885 1.00 9.12 C ATOM 495 CG GLN A 31 -8.337 -3.263 -8.523 1.00 10.76 C ATOM 496 CD GLN A 31 -8.648 -2.096 -9.492 1.00 13.78 C ATOM 497 OE1 GLN A 31 -7.694 -1.427 -9.963 1.00 14.48 O ATOM 498 NE2 GLN A 31 -9.926 -1.772 -9.740 1.00 14.76 N ATOM 0 H GLN A 31 -4.673 -3.361 -6.499 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.350 -3.974 -5.959 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.751 -2.135 -7.494 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -6.141 -3.285 -8.668 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.420 -4.209 -9.058 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -9.082 -3.280 -7.727 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -10.680 -2.333 -9.344 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -10.143 -0.965 -10.324 1.00 14.76 H new ATOM 507 N ASP A 32 -5.665 -6.019 -8.095 1.00 10.93 N ATOM 508 CA ASP A 32 -5.455 -7.293 -8.642 1.00 14.01 C ATOM 509 C ASP A 32 -5.581 -8.373 -7.615 1.00 14.04 C ATOM 510 O ASP A 32 -6.050 -9.442 -7.928 1.00 13.39 O ATOM 511 CB ASP A 32 -3.990 -7.329 -9.236 1.00 18.01 C ATOM 512 CG ASP A 32 -3.837 -8.302 -10.338 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.418 -8.092 -11.408 1.00 26.29 O ATOM 514 OD2 ASP A 32 -3.124 -9.301 -10.069 1.00 25.17 O ATOM 0 H ASP A 32 -4.878 -5.397 -8.282 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.211 -7.472 -9.407 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.726 -6.335 -9.597 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.287 -7.576 -8.440 1.00 18.01 H new ATOM 519 N LYS A 33 -5.047 -8.186 -6.385 1.00 14.22 N ATOM 520 CA LYS A 33 -5.196 -9.200 -5.354 1.00 14.00 C ATOM 521 C LYS A 33 -6.598 -9.196 -4.708 1.00 12.37 C ATOM 522 O LYS A 33 -7.249 -10.211 -4.485 1.00 12.17 O ATOM 523 CB LYS A 33 -4.244 -8.931 -4.126 1.00 18.62 C ATOM 524 CG LYS A 33 -2.755 -8.964 -4.507 1.00 24.00 C ATOM 525 CD LYS A 33 -2.153 -10.382 -4.447 1.00 27.61 C ATOM 526 CE LYS A 33 -0.614 -10.455 -4.684 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.220 -11.917 -4.669 1.00 30.06 N ATOM 0 H LYS A 33 -4.524 -7.358 -6.102 1.00 14.22 H new ATOM 0 HA LYS A 33 -4.980 -10.132 -5.876 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.482 -7.959 -3.694 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.434 -9.678 -3.355 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.634 -8.565 -5.514 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.199 -8.310 -3.836 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.376 -10.814 -3.471 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.650 -11.003 -5.192 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.351 -9.997 -5.637 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.080 -9.906 -3.908 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.628 -12.042 -4.080 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.000 -12.483 -4.277 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -0.017 -12.232 -5.639 1.00 30.06 H new ATOM 541 N GLU A 34 -7.152 -8.025 -4.390 1.00 10.11 N ATOM 542 CA GLU A 34 -8.228 -7.943 -3.432 1.00 10.07 C ATOM 543 C GLU A 34 -9.529 -7.426 -3.921 1.00 9.32 C ATOM 544 O GLU A 34 -10.576 -7.560 -3.322 1.00 11.61 O ATOM 545 CB GLU A 34 -7.644 -7.046 -2.324 1.00 14.77 C ATOM 546 CG GLU A 34 -8.522 -7.018 -1.059 1.00 18.75 C ATOM 547 CD GLU A 34 -8.712 -8.408 -0.341 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.068 -9.370 -0.769 1.00 25.19 O ATOM 549 OE2 GLU A 34 -9.575 -8.542 0.573 1.00 21.95 O ATOM 0 H GLU A 34 -6.867 -7.130 -4.786 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.512 -8.947 -3.117 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -6.647 -7.401 -2.062 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -7.531 -6.031 -2.705 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -8.084 -6.317 -0.348 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -9.504 -6.629 -1.327 1.00 18.75 H new ATOM 556 N GLY A 35 -9.527 -6.837 -5.133 1.00 7.22 N ATOM 557 CA GLY A 35 -10.731 -6.212 -5.646 1.00 6.29 C ATOM 558 C GLY A 35 -11.120 -4.800 -5.303 1.00 6.93 C ATOM 559 O GLY A 35 -12.190 -4.365 -5.657 1.00 7.41 O ATOM 0 H GLY A 35 -8.718 -6.788 -5.752 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.669 -6.263 -6.733 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.564 -6.847 -5.344 1.00 6.29 H new ATOM 563 N ILE A 36 -10.309 -4.090 -4.506 1.00 5.86 N ATOM 564 CA ILE A 36 -10.605 -2.762 -3.955 1.00 6.07 C ATOM 565 C ILE A 36 -9.988 -1.765 -4.900 1.00 6.36 C ATOM 566 O ILE A 36 -8.812 -1.735 -5.107 1.00 6.18 O ATOM 567 CB ILE A 36 -10.010 -2.584 -2.547 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.578 -3.674 -1.620 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.350 -1.164 -1.958 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.763 -3.772 -0.349 1.00 9.49 C ATOM 0 H ILE A 36 -9.395 -4.439 -4.217 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.682 -2.625 -3.860 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.926 -2.671 -2.615 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.616 -3.447 -1.376 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -10.575 -4.635 -2.135 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.916 -1.069 -0.963 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.938 -0.392 -2.608 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.432 -1.046 -1.895 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -10.181 -4.548 0.292 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.731 -4.023 -0.597 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.789 -2.816 0.174 1.00 9.49 H new ATOM 582 N PRO A 37 -10.793 -0.816 -5.453 1.00 8.65 N ATOM 583 CA PRO A 37 -10.238 0.062 -6.414 1.00 9.18 C ATOM 584 C PRO A 37 -9.296 1.162 -5.806 1.00 9.85 C ATOM 585 O PRO A 37 -9.616 1.556 -4.707 1.00 8.51 O ATOM 586 CB PRO A 37 -11.412 0.671 -7.128 1.00 11.42 C ATOM 587 CG PRO A 37 -12.437 0.680 -6.030 1.00 9.27 C ATOM 588 CD PRO A 37 -12.265 -0.638 -5.380 1.00 8.33 C ATOM 0 HA PRO A 37 -9.584 -0.491 -7.088 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.195 1.673 -7.499 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.729 0.076 -7.984 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -12.266 1.497 -5.329 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -13.446 0.804 -6.424 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.627 -0.638 -4.352 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.800 -1.428 -5.907 1.00 8.33 H new ATOM 596 N PRO A 38 -8.176 1.616 -6.406 1.00 8.71 N ATOM 597 CA PRO A 38 -7.252 2.540 -5.846 1.00 9.08 C ATOM 598 C PRO A 38 -7.738 3.815 -5.222 1.00 9.28 C ATOM 599 O PRO A 38 -7.081 4.389 -4.353 1.00 6.50 O ATOM 600 CB PRO A 38 -6.272 2.863 -6.945 1.00 10.31 C ATOM 601 CG PRO A 38 -6.200 1.623 -7.780 1.00 10.81 C ATOM 602 CD PRO A 38 -7.619 1.010 -7.602 1.00 12.00 C ATOM 0 HA PRO A 38 -6.851 2.028 -4.971 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.608 3.716 -7.534 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.294 3.122 -6.538 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.985 1.850 -8.824 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.420 0.946 -7.433 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.244 1.217 -8.471 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.565 -0.074 -7.500 1.00 12.00 H new ATOM 610 N ASP A 39 -8.886 4.396 -5.613 1.00 11.20 N ATOM 611 CA ASP A 39 -9.460 5.582 -4.982 1.00 14.96 C ATOM 612 C ASP A 39 -10.039 5.298 -3.615 1.00 13.99 C ATOM 613 O ASP A 39 -10.039 6.250 -2.814 1.00 13.75 O ATOM 614 CB ASP A 39 -10.584 6.080 -5.893 1.00 24.16 C ATOM 615 CG ASP A 39 -10.128 6.508 -7.254 1.00 31.06 C ATOM 616 OD1 ASP A 39 -9.530 7.596 -7.350 1.00 34.22 O ATOM 617 OD2 ASP A 39 -10.427 5.776 -8.286 1.00 35.55 O ATOM 0 H ASP A 39 -9.445 4.043 -6.390 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.668 6.319 -4.848 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -11.325 5.288 -6.003 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -11.084 6.919 -5.409 1.00 24.16 H new ATOM 622 N GLN A 40 -10.398 4.071 -3.332 1.00 11.60 N ATOM 623 CA GLN A 40 -10.976 3.720 -2.048 1.00 10.76 C ATOM 624 C GLN A 40 -9.889 3.198 -1.108 1.00 8.01 C ATOM 625 O GLN A 40 -10.270 2.761 -0.007 1.00 8.96 O ATOM 626 CB GLN A 40 -12.035 2.595 -2.352 1.00 11.14 C ATOM 627 CG GLN A 40 -13.124 2.501 -1.225 1.00 14.85 C ATOM 628 CD GLN A 40 -14.048 1.348 -1.499 1.00 16.11 C ATOM 629 OE1 GLN A 40 -14.259 0.232 -0.988 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.766 1.559 -2.617 1.00 18.16 N ATOM 0 H GLN A 40 -10.301 3.287 -3.977 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.437 4.579 -1.560 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -12.518 2.799 -3.308 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.528 1.635 -2.449 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -12.645 2.371 -0.255 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -13.692 3.430 -1.178 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.675 2.440 -3.123 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.401 0.838 -2.959 1.00 18.16 H new ATOM 639 N GLN A 41 -8.585 3.267 -1.453 1.00 6.52 N ATOM 640 CA GLN A 41 -7.565 2.616 -0.672 1.00 3.87 C ATOM 641 C GLN A 41 -6.631 3.685 -0.059 1.00 4.79 C ATOM 642 O GLN A 41 -6.127 4.542 -0.779 1.00 6.34 O ATOM 643 CB GLN A 41 -6.574 1.797 -1.479 1.00 4.20 C ATOM 644 CG GLN A 41 -7.214 0.596 -2.219 1.00 3.20 C ATOM 645 CD GLN A 41 -6.119 -0.157 -2.985 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.976 -0.175 -2.543 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.371 -0.855 -4.118 1.00 7.13 N ATOM 0 H GLN A 41 -8.236 3.771 -2.269 1.00 6.52 H new ATOM 0 HA GLN A 41 -8.129 1.995 0.024 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.090 2.446 -2.209 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.794 1.428 -0.813 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.701 -0.070 -1.506 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.984 0.944 -2.907 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.311 -0.862 -4.514 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.621 -1.373 -4.575 1.00 7.13 H new ATOM 656 N ARG A 42 -6.310 3.672 1.242 1.00 5.73 N ATOM 657 CA ARG A 42 -5.279 4.443 1.829 1.00 6.97 C ATOM 658 C ARG A 42 -4.207 3.489 2.415 1.00 7.15 C ATOM 659 O ARG A 42 -4.505 2.630 3.185 1.00 7.33 O ATOM 660 CB ARG A 42 -5.798 5.370 3.008 1.00 13.23 C ATOM 661 CG ARG A 42 -5.620 6.827 2.669 1.00 21.27 C ATOM 662 CD ARG A 42 -5.932 7.871 3.813 1.00 26.14 C ATOM 663 NE ARG A 42 -5.314 9.124 3.289 1.00 32.26 N ATOM 664 CZ ARG A 42 -6.051 10.118 2.752 1.00 34.32 C ATOM 665 NH1 ARG A 42 -7.331 10.316 3.156 1.00 35.30 N ATOM 666 NH2 ARG A 42 -5.538 10.887 1.817 1.00 36.39 N ATOM 0 H ARG A 42 -6.802 3.088 1.918 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.875 5.083 1.045 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.851 5.164 3.201 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.255 5.137 3.924 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -4.590 6.976 2.345 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -6.259 7.057 1.816 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -7.004 7.985 3.976 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -5.495 7.571 4.765 1.00 26.14 H new ATOM 0 HE ARG A 42 -4.301 9.232 3.338 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -7.740 9.712 3.869 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -7.884 11.069 2.747 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -4.582 10.732 1.497 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -6.096 11.638 1.412 1.00 36.39 H new ATOM 680 N LEU A 43 -2.916 3.570 2.066 1.00 4.65 N ATOM 681 CA LEU A 43 -1.799 2.818 2.682 1.00 3.51 C ATOM 682 C LEU A 43 -1.220 3.583 3.876 1.00 5.56 C ATOM 683 O LEU A 43 -0.827 4.734 3.777 1.00 4.19 O ATOM 684 CB LEU A 43 -0.743 2.268 1.692 1.00 3.74 C ATOM 685 CG LEU A 43 -1.408 1.412 0.553 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.328 0.905 -0.353 1.00 9.55 C ATOM 687 CD2 LEU A 43 -2.152 0.201 1.101 1.00 6.41 C ATOM 0 H LEU A 43 -2.601 4.185 1.316 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.231 1.896 3.072 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.191 3.098 1.250 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.020 1.657 2.232 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.120 2.052 0.032 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.772 0.308 -1.150 1.00 9.55 H new ATOM 0 HD12 LEU A 43 0.209 1.749 -0.787 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.366 0.289 0.218 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.594 -0.358 0.276 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -1.456 -0.440 1.642 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.940 0.533 1.777 1.00 6.41 H new ATOM 699 N ILE A 44 -1.122 2.859 4.993 1.00 4.58 N ATOM 700 CA ILE A 44 -0.394 3.308 6.176 1.00 5.55 C ATOM 701 C ILE A 44 0.900 2.526 6.376 1.00 5.46 C ATOM 702 O ILE A 44 0.943 1.335 6.168 1.00 6.04 O ATOM 703 CB ILE A 44 -1.299 3.188 7.457 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.393 4.252 7.392 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.460 3.383 8.719 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.465 4.024 8.496 1.00 13.90 C ATOM 0 H ILE A 44 -1.549 1.939 5.100 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.131 4.354 6.018 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.749 2.196 7.491 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -1.950 5.241 7.510 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -2.867 4.230 6.411 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.099 3.297 9.598 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.318 2.620 8.760 1.00 7.39 H new ATOM 0 HG23 ILE A 44 0.001 4.371 8.700 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.231 4.797 8.425 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -3.924 3.045 8.361 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.992 4.071 9.477 1.00 13.90 H new ATOM 718 N PHE A 45 2.010 3.168 6.799 1.00 6.75 N ATOM 719 CA PHE A 45 3.195 2.470 7.230 1.00 4.70 C ATOM 720 C PHE A 45 3.752 3.068 8.476 1.00 6.34 C ATOM 721 O PHE A 45 3.933 4.244 8.595 1.00 5.45 O ATOM 722 CB PHE A 45 4.276 2.452 6.140 1.00 5.51 C ATOM 723 CG PHE A 45 5.489 1.598 6.476 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.454 0.181 6.576 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.629 2.288 6.822 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.556 -0.504 7.078 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.761 1.605 7.207 1.00 6.64 C ATOM 728 CZ PHE A 45 7.709 0.222 7.356 1.00 6.84 C ATOM 0 H PHE A 45 2.089 4.184 6.844 1.00 6.75 H new ATOM 0 HA PHE A 45 2.894 1.442 7.433 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.835 2.087 5.213 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.606 3.474 5.955 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.575 -0.363 6.263 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.635 3.368 6.791 1.00 5.87 H new ATOM 0 HE1 PHE A 45 6.517 -1.570 7.247 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.682 2.138 7.392 1.00 6.64 H new ATOM 0 HZ PHE A 45 8.589 -0.302 7.697 1.00 6.84 H new ATOM 738 N ALA A 46 3.916 2.179 9.455 1.00 6.53 N ATOM 739 CA ALA A 46 4.683 2.502 10.661 1.00 7.15 C ATOM 740 C ALA A 46 4.055 3.624 11.443 1.00 9.00 C ATOM 741 O ALA A 46 4.657 4.669 11.657 1.00 11.15 O ATOM 742 CB ALA A 46 6.178 2.673 10.286 1.00 8.99 C ATOM 0 H ALA A 46 3.531 1.235 9.439 1.00 6.53 H new ATOM 0 HA ALA A 46 4.653 1.675 11.371 1.00 7.15 H new ATOM 0 HB1 ALA A 46 6.752 2.913 11.181 1.00 8.99 H new ATOM 0 HB2 ALA A 46 6.553 1.746 9.853 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.281 3.480 9.561 1.00 8.99 H new ATOM 748 N GLY A 47 2.733 3.512 11.698 1.00 9.35 N ATOM 749 CA GLY A 47 1.922 4.583 12.280 1.00 11.68 C ATOM 750 C GLY A 47 1.560 5.772 11.438 1.00 11.14 C ATOM 751 O GLY A 47 0.801 6.612 11.915 1.00 13.93 O ATOM 0 H GLY A 47 2.202 2.664 11.501 1.00 9.35 H new ATOM 0 HA2 GLY A 47 0.992 4.136 12.632 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.450 4.953 13.159 1.00 11.68 H new ATOM 755 N LYS A 48 2.090 5.834 10.199 1.00 10.47 N ATOM 756 CA LYS A 48 1.949 7.074 9.431 1.00 8.82 C ATOM 757 C LYS A 48 1.299 6.715 8.084 1.00 7.68 C ATOM 758 O LYS A 48 1.601 5.714 7.473 1.00 6.47 O ATOM 759 CB LYS A 48 3.367 7.639 9.233 1.00 9.74 C ATOM 760 CG LYS A 48 3.727 8.502 8.038 1.00 14.14 C ATOM 761 CD LYS A 48 5.156 8.994 8.155 1.00 16.32 C ATOM 762 CE LYS A 48 5.559 9.905 6.989 1.00 20.04 C ATOM 763 NZ LYS A 48 6.849 10.457 7.343 1.00 23.92 N ATOM 0 H LYS A 48 2.593 5.079 9.733 1.00 10.47 H new ATOM 0 HA LYS A 48 1.329 7.817 9.932 1.00 8.82 H new ATOM 0 HB2 LYS A 48 3.601 8.222 10.124 1.00 9.74 H new ATOM 0 HB3 LYS A 48 4.047 6.787 9.222 1.00 9.74 H new ATOM 0 HG2 LYS A 48 3.607 7.930 7.118 1.00 14.14 H new ATOM 0 HG3 LYS A 48 3.047 9.351 7.976 1.00 14.14 H new ATOM 0 HD2 LYS A 48 5.275 9.536 9.093 1.00 16.32 H new ATOM 0 HD3 LYS A 48 5.830 8.138 8.193 1.00 16.32 H new ATOM 0 HE2 LYS A 48 5.617 9.343 6.057 1.00 20.04 H new ATOM 0 HE3 LYS A 48 4.824 10.696 6.839 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 7.177 11.088 6.584 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 6.765 10.995 8.229 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 7.534 9.685 7.471 1.00 23.92 H new ATOM 777 N GLN A 49 0.380 7.599 7.577 1.00 8.89 N ATOM 778 CA GLN A 49 -0.204 7.575 6.244 1.00 7.18 C ATOM 779 C GLN A 49 0.808 7.895 5.093 1.00 8.23 C ATOM 780 O GLN A 49 1.693 8.769 5.180 1.00 9.70 O ATOM 781 CB GLN A 49 -1.421 8.516 6.242 1.00 11.67 C ATOM 782 CG GLN A 49 -1.033 10.037 6.261 1.00 15.82 C ATOM 783 CD GLN A 49 -2.360 10.886 6.319 1.00 20.21 C ATOM 784 OE1 GLN A 49 -3.141 10.806 5.342 1.00 23.23 O ATOM 785 NE2 GLN A 49 -2.617 11.727 7.322 1.00 20.67 N ATOM 0 H GLN A 49 0.026 8.376 8.136 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.518 6.555 6.024 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -2.026 8.314 5.358 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -2.042 8.296 7.110 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -0.403 10.257 7.123 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -0.457 10.293 5.372 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -1.977 11.787 8.114 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -3.454 12.310 7.297 1.00 20.67 H new ATOM 794 N LEU A 50 0.695 7.169 3.970 1.00 6.51 N ATOM 795 CA LEU A 50 1.489 7.329 2.802 1.00 7.41 C ATOM 796 C LEU A 50 0.771 7.832 1.573 1.00 8.27 C ATOM 797 O LEU A 50 -0.391 7.518 1.316 1.00 8.34 O ATOM 798 CB LEU A 50 2.241 5.980 2.413 1.00 7.13 C ATOM 799 CG LEU A 50 3.134 5.380 3.564 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.882 4.186 3.030 1.00 8.14 C ATOM 801 CD2 LEU A 50 4.072 6.410 4.169 1.00 9.11 C ATOM 0 H LEU A 50 0.005 6.424 3.875 1.00 6.51 H new ATOM 0 HA LEU A 50 2.190 8.110 3.097 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.500 5.237 2.119 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.869 6.166 1.542 1.00 7.13 H new ATOM 0 HG LEU A 50 2.484 5.063 4.380 1.00 7.53 H new ATOM 0 HD11 LEU A 50 4.503 3.763 3.819 1.00 8.14 H new ATOM 0 HD12 LEU A 50 3.171 3.435 2.687 1.00 8.14 H new ATOM 0 HD13 LEU A 50 4.514 4.495 2.197 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.664 5.944 4.957 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.736 6.796 3.396 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.490 7.230 4.589 1.00 9.11 H new ATOM 813 N GLU A 51 1.506 8.711 0.800 1.00 9.43 N ATOM 814 CA GLU A 51 0.909 9.470 -0.321 1.00 11.90 C ATOM 815 C GLU A 51 1.190 8.879 -1.737 1.00 11.49 C ATOM 816 O GLU A 51 2.269 8.399 -1.969 1.00 9.88 O ATOM 817 CB GLU A 51 1.229 10.977 -0.340 1.00 16.56 C ATOM 818 CG GLU A 51 0.941 11.721 1.039 1.00 26.06 C ATOM 819 CD GLU A 51 1.245 13.200 0.915 1.00 29.86 C ATOM 820 OE1 GLU A 51 0.359 13.940 0.506 1.00 33.44 O ATOM 821 OE2 GLU A 51 2.379 13.651 1.220 1.00 32.13 O ATOM 0 H GLU A 51 2.498 8.896 0.946 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.153 9.354 -0.103 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.279 11.111 -0.600 1.00 16.56 H new ATOM 0 HB3 GLU A 51 0.642 11.452 -1.126 1.00 16.56 H new ATOM 0 HG2 GLU A 51 -0.101 11.580 1.325 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.550 11.283 1.830 1.00 26.06 H new ATOM 828 N ASP A 52 0.179 8.911 -2.638 1.00 12.71 N ATOM 829 CA ASP A 52 0.081 8.247 -3.953 1.00 16.56 C ATOM 830 C ASP A 52 1.273 8.390 -4.896 1.00 15.83 C ATOM 831 O ASP A 52 1.746 7.359 -5.463 1.00 17.21 O ATOM 832 CB ASP A 52 -1.225 8.614 -4.747 1.00 21.05 C ATOM 833 CG ASP A 52 -2.435 8.184 -3.956 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.765 8.784 -2.891 1.00 28.37 O ATOM 835 OD2 ASP A 52 -3.168 7.251 -4.378 1.00 25.82 O ATOM 0 H ASP A 52 -0.663 9.452 -2.442 1.00 12.71 H new ATOM 0 HA ASP A 52 0.059 7.203 -3.641 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -1.261 9.688 -4.931 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.221 8.123 -5.720 1.00 21.05 H new ATOM 840 N GLY A 53 1.892 9.571 -5.060 1.00 15.00 N ATOM 841 CA GLY A 53 3.000 9.864 -5.908 1.00 11.77 C ATOM 842 C GLY A 53 4.395 9.630 -5.343 1.00 11.10 C ATOM 843 O GLY A 53 5.343 10.110 -5.966 1.00 11.25 O ATOM 0 H GLY A 53 1.584 10.398 -4.548 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.899 9.266 -6.814 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.928 10.910 -6.207 1.00 11.77 H new ATOM 847 N ARG A 54 4.525 9.056 -4.110 1.00 8.53 N ATOM 848 CA ARG A 54 5.791 8.707 -3.500 1.00 9.05 C ATOM 849 C ARG A 54 6.162 7.306 -3.735 1.00 8.96 C ATOM 850 O ARG A 54 5.383 6.414 -3.491 1.00 11.60 O ATOM 851 CB ARG A 54 5.734 9.064 -2.044 1.00 7.97 C ATOM 852 CG ARG A 54 5.777 10.599 -1.812 1.00 9.62 C ATOM 853 CD ARG A 54 7.190 11.161 -1.863 1.00 12.20 C ATOM 854 NE ARG A 54 7.037 12.634 -1.590 1.00 18.23 N ATOM 855 CZ ARG A 54 7.948 13.622 -1.505 1.00 22.08 C ATOM 856 NH1 ARG A 54 9.243 13.386 -1.450 1.00 25.50 N ATOM 857 NH2 ARG A 54 7.601 14.914 -1.436 1.00 23.38 N ATOM 0 H ARG A 54 3.722 8.830 -3.523 1.00 8.53 H new ATOM 0 HA ARG A 54 6.589 9.282 -3.971 1.00 9.05 H new ATOM 0 HB2 ARG A 54 4.821 8.658 -1.608 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.570 8.597 -1.524 1.00 7.97 H new ATOM 0 HG2 ARG A 54 5.166 11.094 -2.567 1.00 9.62 H new ATOM 0 HG3 ARG A 54 5.334 10.828 -0.843 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.830 10.687 -1.119 1.00 12.20 H new ATOM 0 HD3 ARG A 54 7.649 10.986 -2.836 1.00 12.20 H new ATOM 0 HE ARG A 54 6.074 12.937 -1.444 1.00 18.23 H new ATOM 0 HH11 ARG A 54 9.588 12.426 -1.471 1.00 25.50 H new ATOM 0 HH12 ARG A 54 9.901 14.163 -1.386 1.00 25.50 H new ATOM 0 HH21 ARG A 54 6.616 15.179 -1.447 1.00 23.38 H new ATOM 0 HH22 ARG A 54 8.322 15.633 -1.373 1.00 23.38 H new ATOM 871 N THR A 55 7.429 7.086 -4.153 1.00 9.05 N ATOM 872 CA THR A 55 8.096 5.788 -4.254 1.00 9.03 C ATOM 873 C THR A 55 8.456 5.159 -2.886 1.00 8.15 C ATOM 874 O THR A 55 8.763 5.853 -1.886 1.00 5.91 O ATOM 875 CB THR A 55 9.275 5.738 -5.160 1.00 11.15 C ATOM 876 OG1 THR A 55 10.385 6.557 -4.836 1.00 11.95 O ATOM 877 CG2 THR A 55 8.889 6.200 -6.561 1.00 11.71 C ATOM 0 H THR A 55 8.036 7.854 -4.441 1.00 9.05 H new ATOM 0 HA THR A 55 7.322 5.179 -4.722 1.00 9.03 H new ATOM 0 HB THR A 55 9.574 4.694 -5.067 1.00 11.15 H new ATOM 0 HG1 THR A 55 11.157 5.992 -4.624 1.00 11.95 H new ATOM 0 HG21 THR A 55 9.762 6.158 -7.212 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.110 5.549 -6.957 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.519 7.224 -6.517 1.00 11.71 H new ATOM 885 N LEU A 56 8.409 3.813 -2.860 1.00 6.91 N ATOM 886 CA LEU A 56 8.929 3.087 -1.662 1.00 8.29 C ATOM 887 C LEU A 56 10.348 3.512 -1.252 1.00 8.05 C ATOM 888 O LEU A 56 10.575 3.773 -0.069 1.00 10.17 O ATOM 889 CB LEU A 56 8.918 1.563 -1.838 1.00 6.60 C ATOM 890 CG LEU A 56 7.583 0.839 -2.239 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.849 -0.699 -2.307 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.443 1.199 -1.256 1.00 8.64 C ATOM 0 H LEU A 56 8.040 3.223 -3.606 1.00 6.91 H new ATOM 0 HA LEU A 56 8.236 3.369 -0.869 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.663 1.316 -2.595 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.259 1.124 -0.900 1.00 6.60 H new ATOM 0 HG LEU A 56 7.254 1.177 -3.222 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.930 -1.215 -2.585 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.619 -0.903 -3.052 1.00 9.85 H new ATOM 0 HD13 LEU A 56 8.184 -1.054 -1.332 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.529 0.685 -1.555 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.720 0.890 -0.248 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.276 2.276 -1.272 1.00 8.64 H new ATOM 904 N SER A 57 11.289 3.599 -2.169 1.00 8.92 N ATOM 905 CA SER A 57 12.599 4.227 -1.925 1.00 9.00 C ATOM 906 C SER A 57 12.628 5.620 -1.250 1.00 9.44 C ATOM 907 O SER A 57 13.481 6.018 -0.535 1.00 10.91 O ATOM 908 CB SER A 57 13.351 4.364 -3.274 1.00 10.32 C ATOM 909 OG SER A 57 12.570 4.841 -4.291 1.00 13.59 O ATOM 0 H SER A 57 11.179 3.237 -3.116 1.00 8.92 H new ATOM 0 HA SER A 57 13.062 3.552 -1.205 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.204 5.030 -3.139 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.749 3.390 -3.559 1.00 10.32 H new ATOM 0 HG SER A 57 12.031 4.110 -4.659 1.00 13.59 H new ATOM 915 N ASP A 58 11.616 6.446 -1.568 1.00 9.11 N ATOM 916 CA ASP A 58 11.529 7.829 -1.090 1.00 7.91 C ATOM 917 C ASP A 58 10.933 7.908 0.356 1.00 9.12 C ATOM 918 O ASP A 58 10.937 8.926 0.998 1.00 8.61 O ATOM 919 CB ASP A 58 10.643 8.602 -2.024 1.00 8.41 C ATOM 920 CG ASP A 58 10.964 10.057 -1.842 1.00 11.50 C ATOM 921 OD1 ASP A 58 12.084 10.420 -2.267 1.00 10.05 O ATOM 922 OD2 ASP A 58 10.187 10.807 -1.240 1.00 11.70 O ATOM 0 H ASP A 58 10.836 6.169 -2.165 1.00 9.11 H new ATOM 0 HA ASP A 58 12.535 8.247 -1.063 1.00 7.91 H new ATOM 0 HB2 ASP A 58 10.814 8.297 -3.056 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.593 8.410 -1.805 1.00 8.41 H new ATOM 927 N TYR A 59 10.379 6.715 0.884 1.00 7.97 N ATOM 928 CA TYR A 59 9.921 6.460 2.290 1.00 8.45 C ATOM 929 C TYR A 59 10.927 5.461 2.925 1.00 10.98 C ATOM 930 O TYR A 59 10.783 5.065 4.056 1.00 12.95 O ATOM 931 CB TYR A 59 8.494 5.826 2.254 1.00 7.94 C ATOM 932 CG TYR A 59 7.439 6.829 1.960 1.00 6.91 C ATOM 933 CD1 TYR A 59 7.326 8.046 2.686 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.407 6.441 1.033 1.00 6.98 C ATOM 935 CE1 TYR A 59 6.245 8.863 2.356 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.401 7.308 0.726 1.00 6.52 C ATOM 937 CZ TYR A 59 5.316 8.552 1.385 1.00 6.76 C ATOM 938 OH TYR A 59 4.279 9.426 1.153 1.00 7.63 O ATOM 0 H TYR A 59 10.248 5.894 0.293 1.00 7.97 H new ATOM 0 HA TYR A 59 9.880 7.383 2.869 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.467 5.041 1.498 1.00 7.94 H new ATOM 0 HB3 TYR A 59 8.285 5.352 3.213 1.00 7.94 H new ATOM 0 HD1 TYR A 59 8.037 8.322 3.450 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.430 5.461 0.580 1.00 6.98 H new ATOM 0 HE1 TYR A 59 6.128 9.793 2.892 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.669 7.042 -0.022 1.00 6.52 H new ATOM 0 HH TYR A 59 4.571 10.340 1.352 1.00 7.63 H new ATOM 948 N ASN A 60 11.864 5.047 2.162 1.00 12.38 N ATOM 949 CA ASN A 60 12.892 4.094 2.650 1.00 13.94 C ATOM 950 C ASN A 60 12.399 2.721 3.126 1.00 14.16 C ATOM 951 O ASN A 60 12.911 2.121 4.114 1.00 14.26 O ATOM 952 CB ASN A 60 13.845 4.667 3.740 1.00 19.23 C ATOM 953 CG ASN A 60 14.230 6.090 3.534 1.00 22.65 C ATOM 954 OD1 ASN A 60 15.057 6.312 2.648 1.00 25.45 O ATOM 955 ND2 ASN A 60 13.655 7.020 4.382 1.00 24.09 N ATOM 0 H ASN A 60 11.976 5.330 1.188 1.00 12.38 H new ATOM 0 HA ASN A 60 13.440 3.937 1.721 1.00 13.94 H new ATOM 0 HB2 ASN A 60 13.364 4.571 4.713 1.00 19.23 H new ATOM 0 HB3 ASN A 60 14.749 4.059 3.770 1.00 19.23 H new ATOM 0 HD21 ASN A 60 13.909 8.005 4.306 1.00 24.09 H new ATOM 0 HD22 ASN A 60 12.977 6.721 5.083 1.00 24.09 H new ATOM 962 N ILE A 61 11.312 2.229 2.404 1.00 11.08 N ATOM 963 CA ILE A 61 10.747 0.954 2.709 1.00 11.78 C ATOM 964 C ILE A 61 11.675 -0.045 1.963 1.00 13.74 C ATOM 965 O ILE A 61 12.000 -0.009 0.783 1.00 14.60 O ATOM 966 CB ILE A 61 9.248 0.811 2.377 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.425 1.655 3.423 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.765 -0.676 2.367 1.00 13.29 C ATOM 969 CD1 ILE A 61 7.061 1.996 2.901 1.00 11.42 C ATOM 0 H ILE A 61 10.859 2.725 1.636 1.00 11.08 H new ATOM 0 HA ILE A 61 10.723 0.768 3.783 1.00 11.78 H new ATOM 0 HB ILE A 61 9.085 1.185 1.366 1.00 11.80 H new ATOM 0 HG12 ILE A 61 8.330 1.093 4.352 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.965 2.572 3.659 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.702 -0.712 2.127 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.325 -1.235 1.618 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.930 -1.119 3.349 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.521 2.578 3.648 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.157 2.580 1.986 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.512 1.078 2.690 1.00 11.42 H new ATOM 981 N GLN A 62 12.151 -0.984 2.729 1.00 13.97 N ATOM 982 CA GLN A 62 12.873 -2.143 2.360 1.00 15.52 C ATOM 983 C GLN A 62 12.034 -3.368 2.186 1.00 13.94 C ATOM 984 O GLN A 62 10.811 -3.368 2.467 1.00 12.15 O ATOM 985 CB GLN A 62 14.031 -2.515 3.388 1.00 19.53 C ATOM 986 CG GLN A 62 15.056 -1.385 3.433 1.00 26.38 C ATOM 987 CD GLN A 62 16.174 -1.683 4.368 1.00 30.61 C ATOM 988 OE1 GLN A 62 15.954 -2.200 5.484 1.00 33.23 O ATOM 989 NE2 GLN A 62 17.466 -1.421 4.008 1.00 32.71 N ATOM 0 H GLN A 62 12.021 -0.939 3.740 1.00 13.97 H new ATOM 0 HA GLN A 62 13.294 -1.858 1.396 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.611 -2.679 4.381 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.513 -3.445 3.088 1.00 19.53 H new ATOM 0 HG2 GLN A 62 15.455 -1.218 2.433 1.00 26.38 H new ATOM 0 HG3 GLN A 62 14.564 -0.462 3.739 1.00 26.38 H new ATOM 0 HE21 GLN A 62 17.667 -0.999 3.101 1.00 32.71 H new ATOM 0 HE22 GLN A 62 18.229 -1.647 4.646 1.00 32.71 H new ATOM 998 N LYS A 63 12.688 -4.467 1.734 1.00 11.73 N ATOM 999 CA LYS A 63 12.093 -5.841 1.692 1.00 11.97 C ATOM 1000 C LYS A 63 11.357 -6.294 2.965 1.00 10.41 C ATOM 1001 O LYS A 63 11.721 -5.830 4.034 1.00 9.59 O ATOM 1002 CB LYS A 63 13.169 -6.877 1.360 1.00 13.73 C ATOM 1003 CG LYS A 63 14.214 -7.037 2.473 1.00 16.98 C ATOM 1004 CD LYS A 63 15.139 -8.220 2.211 1.00 20.19 C ATOM 1005 CE LYS A 63 16.093 -8.599 3.343 1.00 23.42 C ATOM 1006 NZ LYS A 63 15.308 -9.185 4.536 1.00 25.97 N ATOM 0 H LYS A 63 13.646 -4.433 1.386 1.00 11.73 H new ATOM 0 HA LYS A 63 11.334 -5.775 0.913 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.693 -7.840 1.175 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.671 -6.588 0.437 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.804 -6.124 2.552 1.00 16.98 H new ATOM 0 HG3 LYS A 63 13.709 -7.174 3.429 1.00 16.98 H new ATOM 0 HD2 LYS A 63 14.524 -9.089 1.977 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.732 -8.000 1.323 1.00 20.19 H new ATOM 0 HE2 LYS A 63 16.820 -9.328 2.985 1.00 23.42 H new ATOM 0 HE3 LYS A 63 16.653 -7.721 3.664 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 15.969 -9.422 5.304 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 14.619 -8.484 4.876 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 14.807 -10.044 4.233 1.00 25.97 H new ATOM 1020 N GLU A 64 10.332 -7.100 2.878 1.00 10.04 N ATOM 1021 CA GLU A 64 9.798 -7.879 3.943 1.00 10.94 C ATOM 1022 C GLU A 64 8.974 -7.002 4.941 1.00 9.74 C ATOM 1023 O GLU A 64 8.824 -7.276 6.128 1.00 9.42 O ATOM 1024 CB GLU A 64 10.861 -8.802 4.546 1.00 18.31 C ATOM 1025 CG GLU A 64 11.280 -9.918 3.541 1.00 24.16 C ATOM 1026 CD GLU A 64 12.358 -10.772 4.185 1.00 29.00 C ATOM 1027 OE1 GLU A 64 12.156 -11.417 5.256 1.00 32.61 O ATOM 1028 OE2 GLU A 64 13.441 -10.928 3.571 1.00 31.72 O ATOM 0 H GLU A 64 9.823 -7.232 2.004 1.00 10.04 H new ATOM 0 HA GLU A 64 9.054 -8.573 3.553 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.736 -8.217 4.828 1.00 18.31 H new ATOM 0 HB3 GLU A 64 10.475 -9.257 5.458 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.419 -10.532 3.277 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.651 -9.475 2.617 1.00 24.16 H new ATOM 1035 N SER A 65 8.520 -5.812 4.465 1.00 6.85 N ATOM 1036 CA SER A 65 7.807 -4.795 5.257 1.00 6.90 C ATOM 1037 C SER A 65 6.366 -5.064 5.341 1.00 4.72 C ATOM 1038 O SER A 65 5.752 -5.387 4.326 1.00 3.91 O ATOM 1039 CB SER A 65 8.053 -3.322 4.864 1.00 7.28 C ATOM 1040 OG SER A 65 9.400 -3.039 4.783 1.00 10.56 O ATOM 0 H SER A 65 8.648 -5.534 3.492 1.00 6.85 H new ATOM 0 HA SER A 65 8.260 -4.903 6.242 1.00 6.90 H new ATOM 0 HB2 SER A 65 7.579 -3.116 3.904 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.586 -2.666 5.598 1.00 7.28 H new ATOM 0 HG SER A 65 9.722 -3.238 3.879 1.00 10.56 H new ATOM 1046 N THR A 66 5.804 -5.034 6.532 1.00 4.48 N ATOM 1047 CA THR A 66 4.377 -5.055 6.856 1.00 3.80 C ATOM 1048 C THR A 66 3.783 -3.675 6.538 1.00 4.60 C ATOM 1049 O THR A 66 4.100 -2.691 7.190 1.00 5.33 O ATOM 1050 CB THR A 66 3.971 -5.497 8.206 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.534 -6.781 8.496 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.466 -5.626 8.336 1.00 3.40 C ATOM 0 H THR A 66 6.376 -4.991 7.376 1.00 4.48 H new ATOM 0 HA THR A 66 3.972 -5.849 6.228 1.00 3.80 H new ATOM 0 HB THR A 66 4.332 -4.739 8.901 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.260 -7.063 9.394 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.215 -5.953 9.345 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.000 -4.660 8.141 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.100 -6.357 7.616 1.00 3.40 H new ATOM 1060 N LEU A 67 2.954 -3.615 5.494 1.00 4.17 N ATOM 1061 CA LEU A 67 2.190 -2.432 5.180 1.00 3.85 C ATOM 1062 C LEU A 67 0.764 -2.584 5.640 1.00 3.80 C ATOM 1063 O LEU A 67 0.280 -3.695 5.807 1.00 5.54 O ATOM 1064 CB LEU A 67 2.285 -2.138 3.684 1.00 7.18 C ATOM 1065 CG LEU A 67 3.477 -1.254 3.356 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.820 -1.983 3.384 1.00 8.12 C ATOM 1067 CD2 LEU A 67 3.384 -0.636 1.970 1.00 11.66 C ATOM 0 H LEU A 67 2.802 -4.391 4.850 1.00 4.17 H new ATOM 0 HA LEU A 67 2.606 -1.578 5.715 1.00 3.85 H new ATOM 0 HB2 LEU A 67 2.366 -3.076 3.134 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.369 -1.651 3.351 1.00 7.18 H new ATOM 0 HG LEU A 67 3.438 -0.499 4.141 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.619 -1.283 3.139 1.00 8.12 H new ATOM 0 HD12 LEU A 67 4.990 -2.394 4.379 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.810 -2.792 2.654 1.00 8.12 H new ATOM 0 HD21 LEU A 67 4.261 -0.015 1.789 1.00 11.66 H new ATOM 0 HD22 LEU A 67 3.339 -1.427 1.221 1.00 11.66 H new ATOM 0 HD23 LEU A 67 2.485 -0.023 1.905 1.00 11.66 H new ATOM 1079 N HIS A 68 0.103 -1.476 5.846 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.266 -1.553 6.137 1.00 4.17 C ATOM 1081 C HIS A 68 -2.159 -0.962 4.988 1.00 5.32 C ATOM 1082 O HIS A 68 -1.693 -0.052 4.324 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.587 -0.736 7.346 1.00 5.57 C ATOM 1084 CG HIS A 68 -1.121 -1.510 8.587 1.00 9.95 C ATOM 1085 ND1 HIS A 68 -1.783 -2.495 9.311 1.00 13.74 N ATOM 1086 CD2 HIS A 68 0.008 -1.292 9.278 1.00 12.79 C ATOM 1087 CE1 HIS A 68 -1.024 -2.828 10.366 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.082 -2.140 10.371 1.00 16.30 N ATOM 0 H HIS A 68 0.498 -0.536 5.814 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.476 -2.613 6.278 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.089 0.232 7.293 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.658 -0.541 7.400 1.00 5.57 H new ATOM 0 HD2 HIS A 68 0.756 -0.557 9.018 1.00 12.79 H new ATOM 0 HE1 HIS A 68 -1.293 -3.565 11.109 1.00 14.75 H new ATOM 0 HE2 HIS A 68 0.846 -2.211 11.043 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.401 -1.509 4.859 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.462 -1.090 3.948 1.00 3.97 C ATOM 1098 C LEU A 69 -5.635 -0.672 4.814 1.00 5.07 C ATOM 1099 O LEU A 69 -6.089 -1.455 5.684 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.843 -2.278 3.079 1.00 6.08 C ATOM 1101 CG LEU A 69 -6.183 -2.212 2.214 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -6.296 -1.091 1.169 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -6.438 -3.412 1.347 1.00 9.96 C ATOM 0 H LEU A 69 -3.688 -2.303 5.432 1.00 5.29 H new ATOM 0 HA LEU A 69 -4.154 -0.268 3.302 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -4.017 -2.460 2.391 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.914 -3.150 3.729 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.876 -2.083 3.045 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -7.255 -1.166 0.657 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -6.225 -0.123 1.665 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -5.489 -1.187 0.443 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -7.370 -3.274 0.799 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -5.616 -3.532 0.641 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.513 -4.302 1.971 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.110 0.545 4.540 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.314 1.043 5.263 1.00 6.26 C ATOM 1117 C VAL A 70 -8.205 1.703 4.254 1.00 9.22 C ATOM 1118 O VAL A 70 -7.633 2.219 3.235 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.009 2.042 6.449 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -6.370 1.324 7.669 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.186 3.288 6.009 1.00 8.54 C ATOM 0 H VAL A 70 -5.711 1.189 3.857 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.787 0.184 5.738 1.00 6.26 H new ATOM 0 HB VAL A 70 -7.978 2.423 6.770 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -6.178 2.050 8.459 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -7.052 0.558 8.038 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -5.431 0.860 7.367 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.012 3.932 6.871 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.229 2.966 5.598 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -6.740 3.840 5.250 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.523 1.665 4.330 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.338 2.301 3.314 1.00 16.06 C ATOM 1133 C LEU A 71 -10.358 3.825 3.288 1.00 18.09 C ATOM 1134 O LEU A 71 -10.315 4.481 4.336 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.787 1.740 3.305 1.00 17.10 C ATOM 1136 CG LEU A 71 -11.832 0.225 2.972 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -13.239 -0.274 3.064 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -10.961 -0.176 1.728 1.00 19.57 C ATOM 0 H LEU A 71 -10.046 1.206 5.076 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.818 2.030 2.395 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -12.245 1.909 4.279 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.381 2.288 2.574 1.00 17.10 H new ATOM 0 HG LEU A 71 -11.304 -0.348 3.735 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -13.264 -1.338 2.829 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -13.615 -0.117 4.075 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -13.865 0.269 2.355 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -11.043 -1.249 1.557 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -11.316 0.359 0.847 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -9.919 0.083 1.915 1.00 19.57 H new ATOM 1150 N ARG A 72 -10.427 4.466 2.094 1.00 21.47 N ATOM 1151 CA ARG A 72 -10.318 5.886 1.928 1.00 25.83 C ATOM 1152 C ARG A 72 -11.576 6.664 1.863 1.00 27.74 C ATOM 1153 O ARG A 72 -12.341 6.518 0.912 1.00 30.65 O ATOM 1154 CB ARG A 72 -9.343 6.271 0.761 1.00 28.49 C ATOM 1155 CG ARG A 72 -9.015 7.761 0.697 1.00 31.79 C ATOM 1156 CD ARG A 72 -8.060 8.047 -0.455 1.00 34.05 C ATOM 1157 NE ARG A 72 -7.943 9.492 -0.471 1.00 35.08 N ATOM 1158 CZ ARG A 72 -7.291 10.226 -1.410 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -6.669 9.655 -2.451 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -7.032 11.515 -1.124 1.00 35.02 N ATOM 0 H ARG A 72 -10.564 3.970 1.213 1.00 21.47 H new ATOM 0 HA ARG A 72 -9.887 6.197 2.880 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -8.416 5.709 0.875 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -9.787 5.965 -0.186 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -9.932 8.336 0.569 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -8.567 8.082 1.637 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -7.092 7.571 -0.297 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -8.451 7.669 -1.400 1.00 34.05 H new ATOM 0 HE ARG A 72 -8.390 10.003 0.290 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -6.676 8.640 -2.555 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -6.188 10.235 -3.139 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -7.323 11.907 -0.229 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -6.544 12.100 -1.803 1.00 35.02 H new ATOM 1174 N LEU A 73 -11.734 7.485 2.915 1.00 28.93 N ATOM 1175 CA LEU A 73 -12.883 8.322 3.106 1.00 30.76 C ATOM 1176 C LEU A 73 -12.876 9.629 2.293 1.00 32.18 C ATOM 1177 O LEU A 73 -11.814 10.226 2.035 1.00 32.31 O ATOM 1178 CB LEU A 73 -13.057 8.642 4.573 1.00 30.53 C ATOM 1179 CG LEU A 73 -13.231 7.352 5.450 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -13.031 7.609 6.933 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -14.546 6.508 5.203 1.00 29.11 C ATOM 0 H LEU A 73 -11.041 7.571 3.659 1.00 28.93 H new ATOM 0 HA LEU A 73 -13.724 7.740 2.729 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -12.191 9.203 4.925 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -13.928 9.285 4.701 1.00 30.53 H new ATOM 0 HG LEU A 73 -12.419 6.721 5.089 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -13.165 6.679 7.485 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -12.024 7.991 7.104 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -13.760 8.343 7.277 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -14.553 5.643 5.866 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -15.420 7.128 5.406 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -14.573 6.171 4.167 1.00 29.11 H new ATOM 1193 N ARG A 74 -14.042 10.156 1.857 1.00 33.82 N ATOM 1194 CA ARG A 74 -14.090 11.392 1.233 1.00 35.33 C ATOM 1195 C ARG A 74 -13.790 12.537 2.197 1.00 36.22 C ATOM 1196 O ARG A 74 -14.047 12.434 3.404 1.00 36.70 O ATOM 1197 CB ARG A 74 -15.470 11.690 0.618 1.00 36.91 C ATOM 1198 CG ARG A 74 -15.921 10.672 -0.443 1.00 38.62 C ATOM 1199 CD ARG A 74 -15.033 10.633 -1.715 1.00 39.75 C ATOM 1200 NE ARG A 74 -15.674 9.647 -2.670 1.00 41.13 N ATOM 1201 CZ ARG A 74 -15.163 9.434 -3.924 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -14.065 10.024 -4.369 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -15.708 8.371 -4.605 1.00 41.93 N ATOM 0 H ARG A 74 -14.947 9.696 1.952 1.00 33.82 H new ATOM 0 HA ARG A 74 -13.330 11.333 0.453 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -16.212 11.719 1.416 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -15.448 12.682 0.167 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -15.934 9.679 0.007 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -16.945 10.902 -0.737 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -14.965 11.622 -2.169 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -14.017 10.326 -1.467 1.00 39.75 H new ATOM 0 HE ARG A 74 -16.503 9.131 -2.374 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -13.556 10.673 -3.769 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -13.728 9.830 -5.312 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -16.439 7.807 -4.170 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -15.382 8.146 -5.545 1.00 41.93 H new ATOM 1217 N GLY A 75 -13.213 13.642 1.697 1.00 36.31 N ATOM 1218 CA GLY A 75 -12.707 14.740 2.465 1.00 36.07 C ATOM 1219 C GLY A 75 -11.273 14.495 2.971 1.00 36.16 C ATOM 1220 O GLY A 75 -11.012 14.956 4.091 1.00 36.26 O ATOM 0 H GLY A 75 -13.091 13.779 0.694 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -12.724 15.644 1.856 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -13.364 14.917 3.317 1.00 36.07 H new ATOM 1224 N GLY A 76 -10.400 13.957 2.201 1.00 36.05 N ATOM 1225 CA GLY A 76 -9.037 13.665 2.606 1.00 36.19 C ATOM 1226 C GLY A 76 -8.314 12.824 1.574 1.00 36.20 C ATOM 1227 O GLY A 76 -8.761 11.654 1.337 1.00 0.00 O ATOM 1228 OXT GLY A 76 -7.238 13.219 1.084 1.00 0.00 O ATOM 0 H GLY A 76 -10.601 13.692 1.237 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -8.495 14.598 2.759 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -9.046 13.141 3.562 1.00 36.19 H new TER 1232 GLY A 76