USER MOD reduce.3.24.130724 H: found=0, std=0, add=470, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 470 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 9 LYS NZ :NH3+ -161:sc= -0.0611 (180deg=-0.478) USER MOD Set 1.2: A 13 LYS NZ :NH3+ -127:sc= -0.299 (180deg=-2.03!) USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -164:sc= -0.0121 (180deg=-0.425) USER MOD Single : A 22 ASN : amide:sc=-0.00788 X(o=-0.0079,f=-0.0079) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ -163:sc= -0.0608 (180deg=-0.499) USER MOD Single : A 34 HIS : no HE2:sc= -1.75 K(o=-1.7,f=-3.2) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 161:sc= -0.028 (180deg=-0.441) USER MOD Single : A 45 LYS NZ :NH3+ 163:sc= -0.0339 (180deg=-0.417) USER MOD Single : A 46 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 163:sc= -0.0414 (180deg=-0.438) USER MOD Single : A 54 ASN : amide:sc= -1.12 K(o=-1.1,f=-0.45) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 5 -13.540 -9.506 -11.459 1.00 0.00 N ATOM 2 CA ILE A 5 -12.464 -9.138 -12.431 1.00 0.00 C ATOM 3 C ILE A 5 -11.332 -8.428 -11.657 1.00 0.00 C ATOM 4 O ILE A 5 -10.748 -7.456 -12.145 1.00 0.00 O ATOM 5 CB ILE A 5 -13.050 -8.164 -13.560 1.00 0.00 C ATOM 6 CG1 ILE A 5 -14.422 -8.756 -14.143 1.00 0.00 C ATOM 7 CG2 ILE A 5 -11.987 -7.968 -14.748 1.00 0.00 C ATOM 8 CD1 ILE A 5 -15.155 -7.717 -15.040 1.00 0.00 C ATOM 0 HA ILE A 5 -12.080 -10.034 -12.918 1.00 0.00 H new ATOM 0 HB ILE A 5 -13.246 -7.192 -13.107 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -14.214 -9.656 -14.722 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -15.072 -9.050 -13.319 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -12.405 -7.303 -15.504 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -11.071 -7.533 -14.348 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -11.763 -8.935 -15.199 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -16.080 -8.151 -15.418 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -15.385 -6.828 -14.453 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -14.514 -7.443 -15.878 1.00 0.00 H new ATOM 20 N MET A 6 -11.030 -8.920 -10.429 1.00 0.00 N ATOM 21 CA MET A 6 -9.964 -8.322 -9.567 1.00 0.00 C ATOM 22 C MET A 6 -9.995 -6.776 -9.658 1.00 0.00 C ATOM 23 O MET A 6 -8.955 -6.117 -9.645 1.00 0.00 O ATOM 24 CB MET A 6 -8.568 -8.857 -10.052 1.00 0.00 C ATOM 25 CG MET A 6 -8.531 -10.428 -10.017 1.00 0.00 C ATOM 26 SD MET A 6 -9.255 -11.110 -11.557 1.00 0.00 S ATOM 27 CE MET A 6 -9.054 -12.870 -11.181 1.00 0.00 C ATOM 0 H MET A 6 -11.502 -9.722 -10.011 1.00 0.00 H new ATOM 0 HA MET A 6 -10.135 -8.606 -8.529 1.00 0.00 H new ATOM 0 HB2 MET A 6 -8.371 -8.506 -11.065 1.00 0.00 H new ATOM 0 HB3 MET A 6 -7.779 -8.456 -9.416 1.00 0.00 H new ATOM 0 HG2 MET A 6 -7.503 -10.773 -9.906 1.00 0.00 H new ATOM 0 HG3 MET A 6 -9.085 -10.793 -9.153 1.00 0.00 H new ATOM 0 HE1 MET A 6 -9.440 -13.465 -12.008 1.00 0.00 H new ATOM 0 HE2 MET A 6 -7.997 -13.093 -11.036 1.00 0.00 H new ATOM 0 HE3 MET A 6 -9.604 -13.113 -10.272 1.00 0.00 H new ATOM 37 N GLN A 7 -11.212 -6.220 -9.804 1.00 0.00 N ATOM 38 CA GLN A 7 -11.387 -4.770 -9.963 1.00 0.00 C ATOM 39 C GLN A 7 -10.891 -4.040 -8.718 1.00 0.00 C ATOM 40 O GLN A 7 -10.300 -2.959 -8.811 1.00 0.00 O ATOM 41 CB GLN A 7 -12.891 -4.437 -10.233 1.00 0.00 C ATOM 42 CG GLN A 7 -13.097 -2.883 -10.447 1.00 0.00 C ATOM 43 CD GLN A 7 -14.537 -2.565 -10.837 1.00 0.00 C ATOM 44 OE1 GLN A 7 -15.458 -2.830 -10.071 1.00 0.00 O ATOM 45 NE2 GLN A 7 -14.774 -2.012 -11.986 1.00 0.00 N ATOM 0 H GLN A 7 -12.082 -6.752 -9.815 1.00 0.00 H new ATOM 0 HA GLN A 7 -10.799 -4.434 -10.817 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -13.235 -4.978 -11.115 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -13.499 -4.776 -9.394 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -12.839 -2.350 -9.532 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -12.420 -2.528 -11.224 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -14.002 -1.795 -12.617 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -15.732 -1.794 -12.259 1.00 0.00 H new ATOM 54 N ALA A 8 -11.162 -4.651 -7.542 1.00 0.00 N ATOM 55 CA ALA A 8 -10.772 -4.072 -6.249 1.00 0.00 C ATOM 56 C ALA A 8 -9.259 -3.904 -6.181 1.00 0.00 C ATOM 57 O ALA A 8 -8.746 -2.866 -5.729 1.00 0.00 O ATOM 58 CB ALA A 8 -11.256 -4.998 -5.087 1.00 0.00 C ATOM 0 H ALA A 8 -11.649 -5.544 -7.469 1.00 0.00 H new ATOM 0 HA ALA A 8 -11.239 -3.092 -6.146 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -10.964 -4.564 -4.131 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -12.341 -5.094 -5.126 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -10.801 -5.983 -5.193 1.00 0.00 H new ATOM 64 N LYS A 9 -8.543 -4.940 -6.620 1.00 0.00 N ATOM 65 CA LYS A 9 -7.073 -4.929 -6.594 1.00 0.00 C ATOM 66 C LYS A 9 -6.515 -3.851 -7.564 1.00 0.00 C ATOM 67 O LYS A 9 -5.559 -3.144 -7.243 1.00 0.00 O ATOM 68 CB LYS A 9 -6.526 -6.340 -6.968 1.00 0.00 C ATOM 69 CG LYS A 9 -4.955 -6.392 -6.801 1.00 0.00 C ATOM 70 CD LYS A 9 -4.376 -7.827 -7.095 1.00 0.00 C ATOM 71 CE LYS A 9 -2.815 -7.829 -6.887 1.00 0.00 C ATOM 72 NZ LYS A 9 -2.208 -6.840 -7.827 1.00 0.00 N ATOM 0 H LYS A 9 -8.951 -5.795 -6.997 1.00 0.00 H new ATOM 0 HA LYS A 9 -6.742 -4.679 -5.586 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.989 -7.095 -6.333 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.796 -6.579 -7.997 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -4.495 -5.670 -7.476 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.688 -6.095 -5.787 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.841 -8.558 -6.434 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -4.616 -8.123 -8.116 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.570 -7.571 -5.857 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.410 -8.824 -7.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.195 -7.046 -7.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.681 -6.904 -8.751 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -2.325 -5.880 -7.444 1.00 0.00 H new ATOM 86 N GLU A 10 -7.123 -3.768 -8.761 1.00 0.00 N ATOM 87 CA GLU A 10 -6.691 -2.799 -9.799 1.00 0.00 C ATOM 88 C GLU A 10 -6.894 -1.357 -9.299 1.00 0.00 C ATOM 89 O GLU A 10 -6.104 -0.455 -9.594 1.00 0.00 O ATOM 90 CB GLU A 10 -7.510 -3.044 -11.110 1.00 0.00 C ATOM 91 CG GLU A 10 -7.084 -4.397 -11.801 1.00 0.00 C ATOM 92 CD GLU A 10 -7.981 -4.683 -13.027 1.00 0.00 C ATOM 93 OE1 GLU A 10 -9.025 -5.293 -12.843 1.00 0.00 O ATOM 94 OE2 GLU A 10 -7.618 -4.273 -14.121 1.00 0.00 O ATOM 0 H GLU A 10 -7.911 -4.354 -9.038 1.00 0.00 H new ATOM 0 HA GLU A 10 -5.631 -2.942 -10.008 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -8.575 -3.070 -10.878 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.354 -2.215 -11.800 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -6.041 -4.341 -12.111 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -7.161 -5.217 -11.087 1.00 0.00 H new ATOM 101 N ASP A 11 -7.965 -1.164 -8.527 1.00 0.00 N ATOM 102 CA ASP A 11 -8.293 0.143 -7.949 1.00 0.00 C ATOM 103 C ASP A 11 -7.284 0.503 -6.839 1.00 0.00 C ATOM 104 O ASP A 11 -6.930 1.683 -6.650 1.00 0.00 O ATOM 105 CB ASP A 11 -9.744 0.124 -7.362 1.00 0.00 C ATOM 106 CG ASP A 11 -10.797 -0.060 -8.481 1.00 0.00 C ATOM 107 OD1 ASP A 11 -10.450 0.095 -9.646 1.00 0.00 O ATOM 108 OD2 ASP A 11 -11.932 -0.359 -8.149 1.00 0.00 O ATOM 0 H ASP A 11 -8.626 -1.902 -8.285 1.00 0.00 H new ATOM 0 HA ASP A 11 -8.238 0.896 -8.736 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -9.835 -0.684 -6.636 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -9.936 1.055 -6.828 1.00 0.00 H new ATOM 113 N PHE A 12 -6.835 -0.528 -6.090 1.00 0.00 N ATOM 114 CA PHE A 12 -5.890 -0.315 -4.985 1.00 0.00 C ATOM 115 C PHE A 12 -4.522 0.235 -5.480 1.00 0.00 C ATOM 116 O PHE A 12 -4.051 1.262 -4.996 1.00 0.00 O ATOM 117 CB PHE A 12 -5.664 -1.663 -4.229 1.00 0.00 C ATOM 118 CG PHE A 12 -4.680 -1.430 -3.039 1.00 0.00 C ATOM 119 CD1 PHE A 12 -5.128 -0.710 -1.909 1.00 0.00 C ATOM 120 CD2 PHE A 12 -3.334 -1.868 -3.097 1.00 0.00 C ATOM 121 CE1 PHE A 12 -4.255 -0.450 -0.853 1.00 0.00 C ATOM 122 CE2 PHE A 12 -2.466 -1.600 -2.025 1.00 0.00 C ATOM 123 CZ PHE A 12 -2.925 -0.888 -0.910 1.00 0.00 C ATOM 0 H PHE A 12 -7.110 -1.500 -6.231 1.00 0.00 H new ATOM 0 HA PHE A 12 -6.324 0.430 -4.318 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.614 -2.050 -3.860 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -5.258 -2.411 -4.910 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -6.149 -0.360 -1.863 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -2.976 -2.406 -3.962 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -4.606 0.092 0.013 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -1.443 -1.944 -2.061 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.252 -0.676 -0.092 1.00 0.00 H new ATOM 133 N LYS A 13 -3.919 -0.459 -6.462 1.00 0.00 N ATOM 134 CA LYS A 13 -2.609 -0.043 -7.026 1.00 0.00 C ATOM 135 C LYS A 13 -2.713 1.321 -7.663 1.00 0.00 C ATOM 136 O LYS A 13 -1.802 2.151 -7.590 1.00 0.00 O ATOM 137 CB LYS A 13 -2.141 -1.109 -8.084 1.00 0.00 C ATOM 138 CG LYS A 13 -3.224 -1.298 -9.234 1.00 0.00 C ATOM 139 CD LYS A 13 -2.747 -2.354 -10.322 1.00 0.00 C ATOM 140 CE LYS A 13 -2.656 -3.812 -9.715 1.00 0.00 C ATOM 141 NZ LYS A 13 -1.312 -4.008 -9.109 1.00 0.00 N ATOM 0 H LYS A 13 -4.308 -1.303 -6.882 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.875 0.017 -6.222 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.193 -0.797 -8.522 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -1.964 -2.063 -7.588 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -4.166 -1.627 -8.796 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.414 -0.339 -9.716 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -3.442 -2.351 -11.162 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.773 -2.060 -10.713 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -3.431 -3.954 -8.962 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.828 -4.554 -10.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -0.879 -4.871 -9.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -0.709 -3.189 -9.329 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -1.407 -4.101 -8.078 1.00 0.00 H new ATOM 155 N LYS A 14 -3.857 1.523 -8.338 1.00 0.00 N ATOM 156 CA LYS A 14 -4.129 2.760 -9.052 1.00 0.00 C ATOM 157 C LYS A 14 -4.129 3.914 -8.079 1.00 0.00 C ATOM 158 O LYS A 14 -3.641 4.996 -8.375 1.00 0.00 O ATOM 159 CB LYS A 14 -5.515 2.691 -9.799 1.00 0.00 C ATOM 160 CG LYS A 14 -5.738 3.996 -10.672 1.00 0.00 C ATOM 161 CD LYS A 14 -7.081 3.936 -11.474 1.00 0.00 C ATOM 162 CE LYS A 14 -7.269 5.234 -12.336 1.00 0.00 C ATOM 163 NZ LYS A 14 -8.527 5.120 -13.073 1.00 0.00 N ATOM 0 H LYS A 14 -4.607 0.834 -8.398 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.348 2.907 -9.798 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.547 1.808 -10.438 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.322 2.589 -9.073 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.741 4.872 -10.023 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.906 4.116 -11.365 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -7.085 3.059 -12.122 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -7.918 3.827 -10.784 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -7.283 6.116 -11.696 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.434 5.355 -13.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -8.669 5.973 -13.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -8.493 4.284 -13.691 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -9.315 5.022 -12.402 1.00 0.00 H new ATOM 177 N MET A 15 -4.710 3.672 -6.906 1.00 0.00 N ATOM 178 CA MET A 15 -4.786 4.700 -5.880 1.00 0.00 C ATOM 179 C MET A 15 -3.385 4.977 -5.285 1.00 0.00 C ATOM 180 O MET A 15 -3.019 6.121 -5.057 1.00 0.00 O ATOM 181 CB MET A 15 -5.776 4.257 -4.742 1.00 0.00 C ATOM 182 CG MET A 15 -6.091 5.456 -3.763 1.00 0.00 C ATOM 183 SD MET A 15 -7.123 6.695 -4.640 1.00 0.00 S ATOM 184 CE MET A 15 -7.379 7.855 -3.289 1.00 0.00 C ATOM 0 H MET A 15 -5.131 2.780 -6.647 1.00 0.00 H new ATOM 0 HA MET A 15 -5.158 5.617 -6.337 1.00 0.00 H new ATOM 0 HB2 MET A 15 -6.703 3.891 -5.184 1.00 0.00 H new ATOM 0 HB3 MET A 15 -5.343 3.429 -4.181 1.00 0.00 H new ATOM 0 HG2 MET A 15 -6.613 5.091 -2.878 1.00 0.00 H new ATOM 0 HG3 MET A 15 -5.164 5.915 -3.420 1.00 0.00 H new ATOM 0 HE1 MET A 15 -7.992 8.687 -3.635 1.00 0.00 H new ATOM 0 HE2 MET A 15 -7.884 7.349 -2.466 1.00 0.00 H new ATOM 0 HE3 MET A 15 -6.416 8.233 -2.946 1.00 0.00 H new ATOM 194 N MET A 16 -2.642 3.881 -5.011 1.00 0.00 N ATOM 195 CA MET A 16 -1.302 3.968 -4.362 1.00 0.00 C ATOM 196 C MET A 16 -0.287 4.729 -5.219 1.00 0.00 C ATOM 197 O MET A 16 0.494 5.549 -4.702 1.00 0.00 O ATOM 198 CB MET A 16 -0.778 2.513 -4.118 1.00 0.00 C ATOM 199 CG MET A 16 -1.531 1.819 -2.923 1.00 0.00 C ATOM 200 SD MET A 16 -1.096 2.618 -1.338 1.00 0.00 S ATOM 201 CE MET A 16 0.328 1.575 -0.866 1.00 0.00 C ATOM 0 H MET A 16 -2.940 2.929 -5.225 1.00 0.00 H new ATOM 0 HA MET A 16 -1.413 4.515 -3.426 1.00 0.00 H new ATOM 0 HB2 MET A 16 -0.909 1.922 -5.024 1.00 0.00 H new ATOM 0 HB3 MET A 16 0.291 2.541 -3.908 1.00 0.00 H new ATOM 0 HG2 MET A 16 -2.608 1.877 -3.082 1.00 0.00 H new ATOM 0 HG3 MET A 16 -1.270 0.761 -2.887 1.00 0.00 H new ATOM 0 HE1 MET A 16 0.730 1.917 0.088 1.00 0.00 H new ATOM 0 HE2 MET A 16 0.004 0.538 -0.772 1.00 0.00 H new ATOM 0 HE3 MET A 16 1.101 1.646 -1.631 1.00 0.00 H new ATOM 211 N GLU A 17 -0.290 4.455 -6.520 1.00 0.00 N ATOM 212 CA GLU A 17 0.654 5.107 -7.448 1.00 0.00 C ATOM 213 C GLU A 17 0.296 6.603 -7.601 1.00 0.00 C ATOM 214 O GLU A 17 1.168 7.465 -7.734 1.00 0.00 O ATOM 215 CB GLU A 17 0.640 4.344 -8.839 1.00 0.00 C ATOM 216 CG GLU A 17 -0.658 4.676 -9.681 1.00 0.00 C ATOM 217 CD GLU A 17 -0.775 3.812 -10.966 1.00 0.00 C ATOM 218 OE1 GLU A 17 0.164 3.106 -11.279 1.00 0.00 O ATOM 219 OE2 GLU A 17 -1.820 3.883 -11.613 1.00 0.00 O ATOM 0 H GLU A 17 -0.927 3.792 -6.962 1.00 0.00 H new ATOM 0 HA GLU A 17 1.667 5.055 -7.049 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.525 4.619 -9.413 1.00 0.00 H new ATOM 0 HB3 GLU A 17 0.694 3.269 -8.664 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.540 4.518 -9.060 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.648 5.731 -9.957 1.00 0.00 H new ATOM 226 N GLU A 18 -1.041 6.880 -7.591 1.00 0.00 N ATOM 227 CA GLU A 18 -1.581 8.255 -7.740 1.00 0.00 C ATOM 228 C GLU A 18 -1.553 9.006 -6.406 1.00 0.00 C ATOM 229 O GLU A 18 -1.586 10.249 -6.386 1.00 0.00 O ATOM 230 CB GLU A 18 -3.090 8.212 -8.246 1.00 0.00 C ATOM 231 CG GLU A 18 -3.183 7.727 -9.748 1.00 0.00 C ATOM 232 CD GLU A 18 -4.652 7.622 -10.241 1.00 0.00 C ATOM 233 OE1 GLU A 18 -5.551 7.917 -9.468 1.00 0.00 O ATOM 234 OE2 GLU A 18 -4.840 7.248 -11.391 1.00 0.00 O ATOM 0 H GLU A 18 -1.760 6.165 -7.481 1.00 0.00 H new ATOM 0 HA GLU A 18 -0.952 8.769 -8.467 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -3.669 7.543 -7.610 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -3.534 9.203 -8.154 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -2.636 8.421 -10.386 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -2.699 6.755 -9.845 1.00 0.00 H new ATOM 241 N ALA A 19 -1.493 8.255 -5.295 1.00 0.00 N ATOM 242 CA ALA A 19 -1.478 8.855 -3.941 1.00 0.00 C ATOM 243 C ALA A 19 -0.058 9.081 -3.501 1.00 0.00 C ATOM 244 O ALA A 19 0.179 9.278 -2.313 1.00 0.00 O ATOM 245 CB ALA A 19 -2.214 7.901 -2.933 1.00 0.00 C ATOM 0 H ALA A 19 -1.454 7.236 -5.302 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.996 9.814 -3.963 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -2.202 8.344 -1.937 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -3.246 7.759 -3.254 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -1.706 6.937 -2.907 1.00 0.00 H new ATOM 251 N LYS A 20 0.903 8.937 -4.458 1.00 0.00 N ATOM 252 CA LYS A 20 2.348 9.015 -4.148 1.00 0.00 C ATOM 253 C LYS A 20 2.552 9.820 -2.863 1.00 0.00 C ATOM 254 O LYS A 20 2.137 10.976 -2.784 1.00 0.00 O ATOM 255 CB LYS A 20 3.104 9.702 -5.326 1.00 0.00 C ATOM 256 CG LYS A 20 4.680 9.489 -5.197 1.00 0.00 C ATOM 257 CD LYS A 20 5.130 8.089 -5.817 1.00 0.00 C ATOM 258 CE LYS A 20 6.643 7.823 -5.540 1.00 0.00 C ATOM 259 NZ LYS A 20 7.414 8.937 -6.130 1.00 0.00 N ATOM 0 H LYS A 20 0.697 8.768 -5.443 1.00 0.00 H new ATOM 0 HA LYS A 20 2.743 8.008 -4.010 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.755 9.293 -6.274 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.877 10.768 -5.336 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.201 10.299 -5.707 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.970 9.534 -4.147 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.530 7.286 -5.388 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.946 8.086 -6.891 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.829 7.756 -4.468 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.950 6.873 -5.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.415 8.665 -6.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.042 9.153 -7.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.328 9.778 -5.524 1.00 0.00 H new ATOM 273 N PHE A 21 3.117 9.171 -1.837 1.00 0.00 N ATOM 274 CA PHE A 21 3.305 9.784 -0.511 1.00 0.00 C ATOM 275 C PHE A 21 4.686 9.474 -0.001 1.00 0.00 C ATOM 276 O PHE A 21 5.434 8.704 -0.629 1.00 0.00 O ATOM 277 CB PHE A 21 2.204 9.233 0.450 1.00 0.00 C ATOM 278 CG PHE A 21 2.379 7.673 0.609 1.00 0.00 C ATOM 279 CD1 PHE A 21 1.856 6.794 -0.379 1.00 0.00 C ATOM 280 CD2 PHE A 21 3.068 7.127 1.726 1.00 0.00 C ATOM 281 CE1 PHE A 21 2.015 5.402 -0.246 1.00 0.00 C ATOM 282 CE2 PHE A 21 3.219 5.730 1.849 1.00 0.00 C ATOM 283 CZ PHE A 21 2.693 4.871 0.861 1.00 0.00 C ATOM 0 H PHE A 21 3.456 8.211 -1.899 1.00 0.00 H new ATOM 0 HA PHE A 21 3.210 10.868 -0.571 1.00 0.00 H new ATOM 0 HB2 PHE A 21 2.278 9.719 1.423 1.00 0.00 H new ATOM 0 HB3 PHE A 21 1.214 9.460 0.055 1.00 0.00 H new ATOM 0 HD1 PHE A 21 1.335 7.196 -1.235 1.00 0.00 H new ATOM 0 HD2 PHE A 21 3.476 7.782 2.481 1.00 0.00 H new ATOM 0 HE1 PHE A 21 1.613 4.740 -0.999 1.00 0.00 H new ATOM 0 HE2 PHE A 21 3.738 5.317 2.701 1.00 0.00 H new ATOM 0 HZ PHE A 21 2.813 3.802 0.957 1.00 0.00 H new ATOM 293 N ASN A 22 5.038 10.083 1.143 1.00 0.00 N ATOM 294 CA ASN A 22 6.355 9.887 1.757 1.00 0.00 C ATOM 295 C ASN A 22 6.721 8.355 1.788 1.00 0.00 C ATOM 296 O ASN A 22 6.016 7.581 2.416 1.00 0.00 O ATOM 297 CB ASN A 22 6.348 10.484 3.200 1.00 0.00 C ATOM 298 CG ASN A 22 6.214 12.010 3.120 1.00 0.00 C ATOM 299 OD1 ASN A 22 5.183 12.580 3.493 1.00 0.00 O ATOM 300 ND2 ASN A 22 7.208 12.695 2.630 1.00 0.00 N ATOM 0 H ASN A 22 4.426 10.715 1.659 1.00 0.00 H new ATOM 0 HA ASN A 22 7.111 10.402 1.165 1.00 0.00 H new ATOM 0 HB2 ASN A 22 5.522 10.065 3.775 1.00 0.00 H new ATOM 0 HB3 ASN A 22 7.267 10.216 3.721 1.00 0.00 H new ATOM 0 HD21 ASN A 22 7.139 13.710 2.552 1.00 0.00 H new ATOM 0 HD22 ASN A 22 8.055 12.217 2.324 1.00 0.00 H new ATOM 307 N PRO A 23 7.791 7.925 1.088 1.00 0.00 N ATOM 308 CA PRO A 23 8.188 6.471 1.026 1.00 0.00 C ATOM 309 C PRO A 23 8.731 5.954 2.370 1.00 0.00 C ATOM 310 O PRO A 23 8.814 4.736 2.595 1.00 0.00 O ATOM 311 CB PRO A 23 9.275 6.433 -0.107 1.00 0.00 C ATOM 312 CG PRO A 23 9.890 7.816 -0.106 1.00 0.00 C ATOM 313 CD PRO A 23 8.753 8.784 0.300 1.00 0.00 C ATOM 0 HA PRO A 23 7.341 5.817 0.817 1.00 0.00 H new ATOM 0 HB2 PRO A 23 10.025 5.667 0.091 1.00 0.00 H new ATOM 0 HB3 PRO A 23 8.829 6.200 -1.074 1.00 0.00 H new ATOM 0 HG2 PRO A 23 10.722 7.873 0.596 1.00 0.00 H new ATOM 0 HG3 PRO A 23 10.286 8.069 -1.090 1.00 0.00 H new ATOM 0 HD2 PRO A 23 9.131 9.611 0.901 1.00 0.00 H new ATOM 0 HD3 PRO A 23 8.271 9.220 -0.575 1.00 0.00 H new ATOM 321 N ARG A 24 9.136 6.898 3.246 1.00 0.00 N ATOM 322 CA ARG A 24 9.730 6.560 4.580 1.00 0.00 C ATOM 323 C ARG A 24 8.637 6.425 5.628 1.00 0.00 C ATOM 324 O ARG A 24 8.925 6.045 6.778 1.00 0.00 O ATOM 325 CB ARG A 24 10.736 7.663 5.003 1.00 0.00 C ATOM 326 CG ARG A 24 11.977 7.685 4.042 1.00 0.00 C ATOM 327 CD ARG A 24 12.971 8.830 4.427 1.00 0.00 C ATOM 328 NE ARG A 24 14.113 8.818 3.492 1.00 0.00 N ATOM 329 CZ ARG A 24 14.040 9.336 2.239 1.00 0.00 C ATOM 330 NH1 ARG A 24 12.915 9.851 1.781 1.00 0.00 N ATOM 331 NH2 ARG A 24 15.081 9.291 1.480 1.00 0.00 N ATOM 0 H ARG A 24 9.068 7.899 3.065 1.00 0.00 H new ATOM 0 HA ARG A 24 10.254 5.608 4.499 1.00 0.00 H new ATOM 0 HB2 ARG A 24 10.243 8.635 4.990 1.00 0.00 H new ATOM 0 HB3 ARG A 24 11.066 7.487 6.027 1.00 0.00 H new ATOM 0 HG2 ARG A 24 12.490 6.724 4.085 1.00 0.00 H new ATOM 0 HG3 ARG A 24 11.642 7.821 3.014 1.00 0.00 H new ATOM 0 HD2 ARG A 24 12.465 9.795 4.389 1.00 0.00 H new ATOM 0 HD3 ARG A 24 13.322 8.694 5.450 1.00 0.00 H new ATOM 0 HE ARG A 24 14.993 8.404 3.800 1.00 0.00 H new ATOM 0 HH11 ARG A 24 12.083 9.864 2.371 1.00 0.00 H new ATOM 0 HH12 ARG A 24 12.877 10.236 0.837 1.00 0.00 H new ATOM 0 HH21 ARG A 24 15.945 8.870 1.823 1.00 0.00 H new ATOM 0 HH22 ARG A 24 15.041 9.676 0.536 1.00 0.00 H new ATOM 345 N ALA A 25 7.390 6.708 5.247 1.00 0.00 N ATOM 346 CA ALA A 25 6.251 6.586 6.159 1.00 0.00 C ATOM 347 C ALA A 25 5.989 5.099 6.368 1.00 0.00 C ATOM 348 O ALA A 25 6.295 4.291 5.488 1.00 0.00 O ATOM 349 CB ALA A 25 4.997 7.287 5.576 1.00 0.00 C ATOM 0 H ALA A 25 7.143 7.024 4.309 1.00 0.00 H new ATOM 0 HA ALA A 25 6.475 7.071 7.109 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.165 7.182 6.272 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.210 8.345 5.422 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.733 6.828 4.623 1.00 0.00 H new ATOM 355 N THR A 26 5.419 4.759 7.521 1.00 0.00 N ATOM 356 CA THR A 26 5.098 3.373 7.858 1.00 0.00 C ATOM 357 C THR A 26 3.680 3.068 7.396 1.00 0.00 C ATOM 358 O THR A 26 2.887 3.986 7.142 1.00 0.00 O ATOM 359 CB THR A 26 5.248 3.158 9.405 1.00 0.00 C ATOM 360 OG1 THR A 26 6.541 3.619 9.787 1.00 0.00 O ATOM 361 CG2 THR A 26 5.092 1.638 9.826 1.00 0.00 C ATOM 0 H THR A 26 5.167 5.432 8.245 1.00 0.00 H new ATOM 0 HA THR A 26 5.785 2.693 7.354 1.00 0.00 H new ATOM 0 HB THR A 26 4.455 3.712 9.908 1.00 0.00 H new ATOM 0 HG1 THR A 26 6.660 3.497 10.752 1.00 0.00 H new ATOM 0 HG21 THR A 26 5.205 1.546 10.906 1.00 0.00 H new ATOM 0 HG22 THR A 26 4.106 1.278 9.532 1.00 0.00 H new ATOM 0 HG23 THR A 26 5.858 1.042 9.329 1.00 0.00 H new ATOM 369 N PHE A 27 3.369 1.781 7.316 1.00 0.00 N ATOM 370 CA PHE A 27 2.048 1.299 6.916 1.00 0.00 C ATOM 371 C PHE A 27 0.966 1.792 7.906 1.00 0.00 C ATOM 372 O PHE A 27 -0.102 2.237 7.500 1.00 0.00 O ATOM 373 CB PHE A 27 2.049 -0.251 6.861 1.00 0.00 C ATOM 374 CG PHE A 27 0.604 -0.753 6.514 1.00 0.00 C ATOM 375 CD1 PHE A 27 0.098 -0.567 5.207 1.00 0.00 C ATOM 376 CD2 PHE A 27 -0.233 -1.327 7.514 1.00 0.00 C ATOM 377 CE1 PHE A 27 -1.206 -0.966 4.891 1.00 0.00 C ATOM 378 CE2 PHE A 27 -1.544 -1.722 7.190 1.00 0.00 C ATOM 379 CZ PHE A 27 -2.030 -1.539 5.881 1.00 0.00 C ATOM 0 H PHE A 27 4.030 1.034 7.528 1.00 0.00 H new ATOM 0 HA PHE A 27 1.817 1.694 5.927 1.00 0.00 H new ATOM 0 HB2 PHE A 27 2.759 -0.600 6.111 1.00 0.00 H new ATOM 0 HB3 PHE A 27 2.370 -0.661 7.819 1.00 0.00 H new ATOM 0 HD1 PHE A 27 0.720 -0.115 4.449 1.00 0.00 H new ATOM 0 HD2 PHE A 27 0.138 -1.459 8.520 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -1.582 -0.835 3.887 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -2.177 -2.165 7.945 1.00 0.00 H new ATOM 0 HZ PHE A 27 -3.038 -1.839 5.635 1.00 0.00 H new ATOM 389 N SER A 28 1.262 1.675 9.217 1.00 0.00 N ATOM 390 CA SER A 28 0.318 2.080 10.282 1.00 0.00 C ATOM 391 C SER A 28 -0.004 3.572 10.153 1.00 0.00 C ATOM 392 O SER A 28 -1.149 3.997 10.367 1.00 0.00 O ATOM 393 CB SER A 28 0.943 1.812 11.681 1.00 0.00 C ATOM 394 OG SER A 28 2.165 2.533 11.795 1.00 0.00 O ATOM 0 H SER A 28 2.146 1.304 9.564 1.00 0.00 H new ATOM 0 HA SER A 28 -0.597 1.497 10.177 1.00 0.00 H new ATOM 0 HB2 SER A 28 0.252 2.119 12.466 1.00 0.00 H new ATOM 0 HB3 SER A 28 1.123 0.745 11.814 1.00 0.00 H new ATOM 0 HG SER A 28 2.561 2.368 12.676 1.00 0.00 H new ATOM 400 N GLU A 29 1.012 4.364 9.769 1.00 0.00 N ATOM 401 CA GLU A 29 0.827 5.803 9.577 1.00 0.00 C ATOM 402 C GLU A 29 -0.016 6.066 8.307 1.00 0.00 C ATOM 403 O GLU A 29 -0.964 6.873 8.323 1.00 0.00 O ATOM 404 CB GLU A 29 2.231 6.497 9.450 1.00 0.00 C ATOM 405 CG GLU A 29 2.076 8.057 9.293 1.00 0.00 C ATOM 406 CD GLU A 29 3.440 8.781 9.163 1.00 0.00 C ATOM 407 OE1 GLU A 29 4.454 8.175 9.453 1.00 0.00 O ATOM 408 OE2 GLU A 29 3.432 9.949 8.775 1.00 0.00 O ATOM 0 H GLU A 29 1.959 4.031 9.588 1.00 0.00 H new ATOM 0 HA GLU A 29 0.298 6.217 10.435 1.00 0.00 H new ATOM 0 HB2 GLU A 29 2.832 6.274 10.332 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.765 6.092 8.590 1.00 0.00 H new ATOM 0 HG2 GLU A 29 1.470 8.271 8.413 1.00 0.00 H new ATOM 0 HG3 GLU A 29 1.539 8.454 10.155 1.00 0.00 H new ATOM 415 N PHE A 30 0.350 5.373 7.212 1.00 0.00 N ATOM 416 CA PHE A 30 -0.347 5.515 5.927 1.00 0.00 C ATOM 417 C PHE A 30 -1.803 4.997 6.018 1.00 0.00 C ATOM 418 O PHE A 30 -2.742 5.638 5.546 1.00 0.00 O ATOM 419 CB PHE A 30 0.428 4.728 4.823 1.00 0.00 C ATOM 420 CG PHE A 30 -0.241 5.000 3.430 1.00 0.00 C ATOM 421 CD1 PHE A 30 -0.024 6.240 2.786 1.00 0.00 C ATOM 422 CD2 PHE A 30 -1.114 4.046 2.839 1.00 0.00 C ATOM 423 CE1 PHE A 30 -0.652 6.518 1.559 1.00 0.00 C ATOM 424 CE2 PHE A 30 -1.736 4.331 1.608 1.00 0.00 C ATOM 425 CZ PHE A 30 -1.509 5.566 0.972 1.00 0.00 C ATOM 0 H PHE A 30 1.125 4.710 7.195 1.00 0.00 H new ATOM 0 HA PHE A 30 -0.381 6.574 5.670 1.00 0.00 H new ATOM 0 HB2 PHE A 30 1.473 5.037 4.805 1.00 0.00 H new ATOM 0 HB3 PHE A 30 0.415 3.661 5.044 1.00 0.00 H new ATOM 0 HD1 PHE A 30 0.626 6.975 3.238 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -1.300 3.104 3.333 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -0.477 7.463 1.066 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -2.388 3.601 1.151 1.00 0.00 H new ATOM 0 HZ PHE A 30 -1.993 5.784 0.032 1.00 0.00 H new ATOM 435 N ALA A 31 -1.964 3.820 6.643 1.00 0.00 N ATOM 436 CA ALA A 31 -3.291 3.177 6.801 1.00 0.00 C ATOM 437 C ALA A 31 -4.210 4.068 7.646 1.00 0.00 C ATOM 438 O ALA A 31 -5.369 4.235 7.323 1.00 0.00 O ATOM 439 CB ALA A 31 -3.119 1.787 7.479 1.00 0.00 C ATOM 0 H ALA A 31 -1.194 3.289 7.050 1.00 0.00 H new ATOM 0 HA ALA A 31 -3.744 3.042 5.819 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -4.095 1.315 7.595 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -2.482 1.156 6.859 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -2.659 1.915 8.459 1.00 0.00 H new ATOM 445 N ALA A 32 -3.646 4.654 8.723 1.00 0.00 N ATOM 446 CA ALA A 32 -4.409 5.541 9.628 1.00 0.00 C ATOM 447 C ALA A 32 -4.956 6.752 8.864 1.00 0.00 C ATOM 448 O ALA A 32 -6.080 7.223 9.121 1.00 0.00 O ATOM 449 CB ALA A 32 -3.488 6.041 10.788 1.00 0.00 C ATOM 0 H ALA A 32 -2.669 4.530 8.987 1.00 0.00 H new ATOM 0 HA ALA A 32 -5.243 4.972 10.039 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -4.058 6.693 11.450 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -3.118 5.186 11.353 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -2.646 6.593 10.371 1.00 0.00 H new ATOM 455 N LYS A 33 -4.156 7.250 7.919 1.00 0.00 N ATOM 456 CA LYS A 33 -4.561 8.410 7.118 1.00 0.00 C ATOM 457 C LYS A 33 -5.693 8.054 6.120 1.00 0.00 C ATOM 458 O LYS A 33 -6.650 8.828 5.945 1.00 0.00 O ATOM 459 CB LYS A 33 -3.325 8.970 6.342 1.00 0.00 C ATOM 460 CG LYS A 33 -3.697 10.305 5.581 1.00 0.00 C ATOM 461 CD LYS A 33 -2.447 10.928 4.859 1.00 0.00 C ATOM 462 CE LYS A 33 -2.853 12.269 4.147 1.00 0.00 C ATOM 463 NZ LYS A 33 -3.922 11.970 3.145 1.00 0.00 N ATOM 0 H LYS A 33 -3.235 6.875 7.690 1.00 0.00 H new ATOM 0 HA LYS A 33 -4.947 9.169 7.799 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -2.508 9.159 7.038 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -2.970 8.226 5.628 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -4.477 10.101 4.848 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -4.106 11.026 6.289 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.654 11.116 5.583 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -2.050 10.224 4.128 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -3.212 12.993 4.879 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -1.988 12.714 3.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -4.001 12.761 2.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -3.680 11.101 2.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -4.830 11.839 3.635 1.00 0.00 H new ATOM 477 N HIS A 34 -5.549 6.900 5.440 1.00 0.00 N ATOM 478 CA HIS A 34 -6.521 6.449 4.401 1.00 0.00 C ATOM 479 C HIS A 34 -7.503 5.445 4.998 1.00 0.00 C ATOM 480 O HIS A 34 -8.301 4.876 4.280 1.00 0.00 O ATOM 481 CB HIS A 34 -5.732 5.807 3.204 1.00 0.00 C ATOM 482 CG HIS A 34 -4.854 6.864 2.553 1.00 0.00 C ATOM 483 ND1 HIS A 34 -5.330 7.752 1.599 1.00 0.00 N ATOM 484 CD2 HIS A 34 -3.540 7.196 2.736 1.00 0.00 C ATOM 485 CE1 HIS A 34 -4.306 8.563 1.256 1.00 0.00 C ATOM 486 NE2 HIS A 34 -3.199 8.262 1.921 1.00 0.00 N ATOM 0 H HIS A 34 -4.771 6.256 5.585 1.00 0.00 H new ATOM 0 HA HIS A 34 -7.091 7.304 4.037 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -5.119 4.979 3.560 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -6.429 5.397 2.473 1.00 0.00 H new ATOM 0 HD1 HIS A 34 -6.279 7.786 1.226 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -2.866 6.699 3.418 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -4.380 9.359 0.530 1.00 0.00 H new ATOM 494 N ALA A 35 -7.390 5.203 6.324 1.00 0.00 N ATOM 495 CA ALA A 35 -8.249 4.214 7.020 1.00 0.00 C ATOM 496 C ALA A 35 -9.733 4.497 6.718 1.00 0.00 C ATOM 497 O ALA A 35 -10.535 3.573 6.644 1.00 0.00 O ATOM 498 CB ALA A 35 -8.013 4.276 8.574 1.00 0.00 C ATOM 0 H ALA A 35 -6.719 5.674 6.930 1.00 0.00 H new ATOM 0 HA ALA A 35 -7.987 3.219 6.659 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -8.651 3.544 9.068 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -6.969 4.053 8.793 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -8.255 5.274 8.939 1.00 0.00 H new ATOM 504 N LYS A 36 -10.069 5.784 6.571 1.00 0.00 N ATOM 505 CA LYS A 36 -11.471 6.221 6.332 1.00 0.00 C ATOM 506 C LYS A 36 -11.874 5.982 4.884 1.00 0.00 C ATOM 507 O LYS A 36 -13.063 6.084 4.543 1.00 0.00 O ATOM 508 CB LYS A 36 -11.594 7.739 6.676 1.00 0.00 C ATOM 509 CG LYS A 36 -11.310 7.987 8.201 1.00 0.00 C ATOM 510 CD LYS A 36 -11.415 9.509 8.554 1.00 0.00 C ATOM 511 CE LYS A 36 -11.141 9.749 10.073 1.00 0.00 C ATOM 512 NZ LYS A 36 -11.248 11.194 10.342 1.00 0.00 N ATOM 0 H LYS A 36 -9.397 6.550 6.612 1.00 0.00 H new ATOM 0 HA LYS A 36 -12.139 5.640 6.968 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -10.891 8.312 6.072 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -12.593 8.094 6.424 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -12.021 7.421 8.803 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -10.315 7.620 8.453 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -10.700 10.075 7.957 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -12.408 9.879 8.297 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -11.858 9.196 10.680 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -10.149 9.386 10.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -11.068 11.374 11.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -10.548 11.707 9.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -12.204 11.523 10.097 1.00 0.00 H new ATOM 526 N ASP A 37 -10.890 5.669 4.022 1.00 0.00 N ATOM 527 CA ASP A 37 -11.166 5.423 2.613 1.00 0.00 C ATOM 528 C ASP A 37 -11.963 4.106 2.494 1.00 0.00 C ATOM 529 O ASP A 37 -11.696 3.151 3.214 1.00 0.00 O ATOM 530 CB ASP A 37 -9.822 5.335 1.805 1.00 0.00 C ATOM 531 CG ASP A 37 -9.045 6.677 1.861 1.00 0.00 C ATOM 532 OD1 ASP A 37 -9.403 7.528 2.664 1.00 0.00 O ATOM 533 OD2 ASP A 37 -8.101 6.824 1.097 1.00 0.00 O ATOM 0 H ASP A 37 -9.908 5.583 4.283 1.00 0.00 H new ATOM 0 HA ASP A 37 -11.752 6.243 2.197 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -9.202 4.536 2.211 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -10.035 5.078 0.767 1.00 0.00 H new ATOM 538 N SER A 38 -12.941 4.094 1.586 1.00 0.00 N ATOM 539 CA SER A 38 -13.802 2.911 1.337 1.00 0.00 C ATOM 540 C SER A 38 -12.966 1.738 0.786 1.00 0.00 C ATOM 541 O SER A 38 -13.253 0.566 1.065 1.00 0.00 O ATOM 542 CB SER A 38 -14.922 3.303 0.339 1.00 0.00 C ATOM 543 OG SER A 38 -15.849 4.140 1.007 1.00 0.00 O ATOM 0 H SER A 38 -13.167 4.896 0.998 1.00 0.00 H new ATOM 0 HA SER A 38 -14.252 2.585 2.275 1.00 0.00 H new ATOM 0 HB2 SER A 38 -14.498 3.820 -0.522 1.00 0.00 H new ATOM 0 HB3 SER A 38 -15.422 2.411 -0.039 1.00 0.00 H new ATOM 0 HG SER A 38 -16.563 4.398 0.387 1.00 0.00 H new ATOM 549 N ARG A 39 -11.921 2.088 0.006 1.00 0.00 N ATOM 550 CA ARG A 39 -11.010 1.096 -0.606 1.00 0.00 C ATOM 551 C ARG A 39 -10.267 0.315 0.469 1.00 0.00 C ATOM 552 O ARG A 39 -9.796 -0.813 0.243 1.00 0.00 O ATOM 553 CB ARG A 39 -9.957 1.811 -1.528 1.00 0.00 C ATOM 554 CG ARG A 39 -10.666 2.435 -2.780 1.00 0.00 C ATOM 555 CD ARG A 39 -9.641 3.140 -3.723 1.00 0.00 C ATOM 556 NE ARG A 39 -10.369 3.732 -4.862 1.00 0.00 N ATOM 557 CZ ARG A 39 -11.015 4.917 -4.778 1.00 0.00 C ATOM 558 NH1 ARG A 39 -11.065 5.579 -3.635 1.00 0.00 N ATOM 559 NH2 ARG A 39 -11.620 5.382 -5.815 1.00 0.00 N ATOM 0 H ARG A 39 -11.686 3.056 -0.216 1.00 0.00 H new ATOM 0 HA ARG A 39 -11.615 0.412 -1.201 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -9.442 2.591 -0.967 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -9.199 1.096 -1.849 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -11.191 1.654 -3.330 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -11.417 3.154 -2.454 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -9.098 3.913 -3.179 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -8.902 2.423 -4.080 1.00 0.00 H new ATOM 0 HE ARG A 39 -10.386 3.227 -5.748 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -10.613 5.197 -2.804 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -11.555 6.472 -3.584 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -11.609 4.857 -6.690 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -12.110 6.275 -5.762 1.00 0.00 H new ATOM 573 N PHE A 40 -10.135 0.933 1.642 1.00 0.00 N ATOM 574 CA PHE A 40 -9.436 0.304 2.760 1.00 0.00 C ATOM 575 C PHE A 40 -10.277 -0.893 3.305 1.00 0.00 C ATOM 576 O PHE A 40 -9.759 -1.978 3.576 1.00 0.00 O ATOM 577 CB PHE A 40 -9.174 1.353 3.881 1.00 0.00 C ATOM 578 CG PHE A 40 -8.157 0.756 4.904 1.00 0.00 C ATOM 579 CD1 PHE A 40 -8.602 -0.071 5.964 1.00 0.00 C ATOM 580 CD2 PHE A 40 -6.771 0.973 4.719 1.00 0.00 C ATOM 581 CE1 PHE A 40 -7.668 -0.646 6.843 1.00 0.00 C ATOM 582 CE2 PHE A 40 -5.849 0.390 5.587 1.00 0.00 C ATOM 583 CZ PHE A 40 -6.292 -0.421 6.652 1.00 0.00 C ATOM 0 H PHE A 40 -10.501 1.864 1.842 1.00 0.00 H new ATOM 0 HA PHE A 40 -8.475 -0.078 2.416 1.00 0.00 H new ATOM 0 HB2 PHE A 40 -8.780 2.274 3.451 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -10.107 1.610 4.383 1.00 0.00 H new ATOM 0 HD1 PHE A 40 -9.657 -0.260 6.097 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -6.427 1.592 3.903 1.00 0.00 H new ATOM 0 HE1 PHE A 40 -8.006 -1.260 7.665 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -4.792 0.560 5.443 1.00 0.00 H new ATOM 0 HZ PHE A 40 -5.574 -0.870 7.322 1.00 0.00 H new ATOM 593 N LYS A 41 -11.591 -0.611 3.496 1.00 0.00 N ATOM 594 CA LYS A 41 -12.564 -1.583 4.067 1.00 0.00 C ATOM 595 C LYS A 41 -12.961 -2.626 3.019 1.00 0.00 C ATOM 596 O LYS A 41 -13.566 -3.655 3.358 1.00 0.00 O ATOM 597 CB LYS A 41 -13.857 -0.821 4.533 1.00 0.00 C ATOM 598 CG LYS A 41 -13.512 0.342 5.539 1.00 0.00 C ATOM 599 CD LYS A 41 -13.008 -0.208 6.942 1.00 0.00 C ATOM 600 CE LYS A 41 -12.664 0.978 7.909 1.00 0.00 C ATOM 601 NZ LYS A 41 -13.894 1.776 8.115 1.00 0.00 N ATOM 0 H LYS A 41 -12.006 0.291 3.261 1.00 0.00 H new ATOM 0 HA LYS A 41 -12.094 -2.084 4.913 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -14.372 -0.411 3.664 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -14.543 -1.523 5.008 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -12.743 0.981 5.104 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -14.395 0.963 5.690 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -13.777 -0.838 7.389 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -12.127 -0.834 6.798 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -12.293 0.598 8.861 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -11.875 1.598 7.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -13.793 2.355 8.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -14.047 2.397 7.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -14.708 1.138 8.222 1.00 0.00 H new ATOM 615 N ALA A 42 -12.606 -2.369 1.762 1.00 0.00 N ATOM 616 CA ALA A 42 -12.902 -3.273 0.653 1.00 0.00 C ATOM 617 C ALA A 42 -12.129 -4.592 0.838 1.00 0.00 C ATOM 618 O ALA A 42 -12.659 -5.679 0.537 1.00 0.00 O ATOM 619 CB ALA A 42 -12.523 -2.609 -0.696 1.00 0.00 C ATOM 0 H ALA A 42 -12.104 -1.526 1.483 1.00 0.00 H new ATOM 0 HA ALA A 42 -13.971 -3.487 0.643 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -12.748 -3.293 -1.514 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -13.096 -1.690 -0.823 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -11.458 -2.376 -0.701 1.00 0.00 H new ATOM 625 N ILE A 43 -10.882 -4.478 1.344 1.00 0.00 N ATOM 626 CA ILE A 43 -10.039 -5.664 1.574 1.00 0.00 C ATOM 627 C ILE A 43 -10.192 -6.058 3.050 1.00 0.00 C ATOM 628 O ILE A 43 -9.832 -5.286 3.943 1.00 0.00 O ATOM 629 CB ILE A 43 -8.526 -5.338 1.259 1.00 0.00 C ATOM 630 CG1 ILE A 43 -8.398 -4.746 -0.230 1.00 0.00 C ATOM 631 CG2 ILE A 43 -7.632 -6.670 1.401 1.00 0.00 C ATOM 632 CD1 ILE A 43 -6.945 -4.280 -0.540 1.00 0.00 C ATOM 0 H ILE A 43 -10.445 -3.591 1.596 1.00 0.00 H new ATOM 0 HA ILE A 43 -10.348 -6.479 0.920 1.00 0.00 H new ATOM 0 HB ILE A 43 -8.166 -4.596 1.971 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -8.698 -5.506 -0.951 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -9.083 -3.906 -0.348 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -6.591 -6.434 1.182 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -7.711 -7.054 2.418 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -7.989 -7.424 0.700 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -6.898 -3.886 -1.555 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -6.654 -3.501 0.165 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -6.264 -5.126 -0.447 1.00 0.00 H new ATOM 644 N GLU A 44 -10.715 -7.271 3.274 1.00 0.00 N ATOM 645 CA GLU A 44 -10.918 -7.801 4.622 1.00 0.00 C ATOM 646 C GLU A 44 -9.570 -8.105 5.303 1.00 0.00 C ATOM 647 O GLU A 44 -9.384 -7.815 6.492 1.00 0.00 O ATOM 648 CB GLU A 44 -11.763 -9.123 4.499 1.00 0.00 C ATOM 649 CG GLU A 44 -13.225 -8.810 3.996 1.00 0.00 C ATOM 650 CD GLU A 44 -14.064 -10.090 3.825 1.00 0.00 C ATOM 651 OE1 GLU A 44 -13.562 -11.161 4.123 1.00 0.00 O ATOM 652 OE2 GLU A 44 -15.211 -9.964 3.418 1.00 0.00 O ATOM 0 H GLU A 44 -11.006 -7.905 2.530 1.00 0.00 H new ATOM 0 HA GLU A 44 -11.439 -7.063 5.232 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -11.275 -9.809 3.807 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -11.806 -9.624 5.466 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -13.718 -8.146 4.706 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -13.175 -8.280 3.045 1.00 0.00 H new ATOM 659 N LYS A 45 -8.645 -8.714 4.523 1.00 0.00 N ATOM 660 CA LYS A 45 -7.324 -9.097 5.028 1.00 0.00 C ATOM 661 C LYS A 45 -6.408 -7.888 5.042 1.00 0.00 C ATOM 662 O LYS A 45 -6.328 -7.143 4.072 1.00 0.00 O ATOM 663 CB LYS A 45 -6.711 -10.223 4.120 1.00 0.00 C ATOM 664 CG LYS A 45 -7.587 -11.529 4.185 1.00 0.00 C ATOM 665 CD LYS A 45 -6.979 -12.668 3.274 1.00 0.00 C ATOM 666 CE LYS A 45 -7.843 -13.975 3.377 1.00 0.00 C ATOM 667 NZ LYS A 45 -9.214 -13.670 2.892 1.00 0.00 N ATOM 0 H LYS A 45 -8.799 -8.947 3.542 1.00 0.00 H new ATOM 0 HA LYS A 45 -7.427 -9.477 6.044 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -6.648 -9.872 3.090 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -5.694 -10.445 4.444 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -7.649 -11.878 5.216 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -8.604 -11.305 3.862 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -6.940 -12.331 2.238 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -5.954 -12.878 3.579 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -7.398 -14.772 2.781 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -7.875 -14.328 4.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -9.712 -14.558 2.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -9.734 -13.148 3.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -9.157 -13.090 2.031 1.00 0.00 H new ATOM 681 N MET A 46 -5.717 -7.724 6.150 1.00 0.00 N ATOM 682 CA MET A 46 -4.771 -6.638 6.350 1.00 0.00 C ATOM 683 C MET A 46 -3.351 -7.108 5.989 1.00 0.00 C ATOM 684 O MET A 46 -2.476 -6.299 5.713 1.00 0.00 O ATOM 685 CB MET A 46 -4.836 -6.170 7.847 1.00 0.00 C ATOM 686 CG MET A 46 -4.899 -7.405 8.835 1.00 0.00 C ATOM 687 SD MET A 46 -4.655 -6.842 10.566 1.00 0.00 S ATOM 688 CE MET A 46 -2.833 -6.957 10.657 1.00 0.00 C ATOM 0 H MET A 46 -5.795 -8.349 6.952 1.00 0.00 H new ATOM 0 HA MET A 46 -5.028 -5.799 5.703 1.00 0.00 H new ATOM 0 HB2 MET A 46 -3.962 -5.561 8.078 1.00 0.00 H new ATOM 0 HB3 MET A 46 -5.712 -5.539 7.995 1.00 0.00 H new ATOM 0 HG2 MET A 46 -5.862 -7.908 8.740 1.00 0.00 H new ATOM 0 HG3 MET A 46 -4.132 -8.132 8.569 1.00 0.00 H new ATOM 0 HE1 MET A 46 -2.498 -6.650 11.648 1.00 0.00 H new ATOM 0 HE2 MET A 46 -2.524 -7.986 10.472 1.00 0.00 H new ATOM 0 HE3 MET A 46 -2.389 -6.304 9.906 1.00 0.00 H new ATOM 698 N LYS A 47 -3.135 -8.436 6.017 1.00 0.00 N ATOM 699 CA LYS A 47 -1.812 -9.028 5.712 1.00 0.00 C ATOM 700 C LYS A 47 -1.420 -8.760 4.264 1.00 0.00 C ATOM 701 O LYS A 47 -0.248 -8.485 3.953 1.00 0.00 O ATOM 702 CB LYS A 47 -1.848 -10.570 5.962 1.00 0.00 C ATOM 703 CG LYS A 47 -2.050 -10.872 7.492 1.00 0.00 C ATOM 704 CD LYS A 47 -2.075 -12.428 7.769 1.00 0.00 C ATOM 705 CE LYS A 47 -2.239 -12.708 9.302 1.00 0.00 C ATOM 706 NZ LYS A 47 -3.533 -12.127 9.750 1.00 0.00 N ATOM 0 H LYS A 47 -3.855 -9.121 6.247 1.00 0.00 H new ATOM 0 HA LYS A 47 -1.073 -8.567 6.367 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -2.657 -11.020 5.386 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -0.919 -11.023 5.615 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -1.246 -10.411 8.066 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -2.983 -10.424 7.834 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -2.896 -12.888 7.219 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -1.153 -12.883 7.406 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -2.217 -13.780 9.496 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -1.412 -12.267 9.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -3.799 -12.537 10.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -3.436 -11.096 9.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -4.271 -12.341 9.049 1.00 0.00 H new ATOM 720 N ASP A 48 -2.410 -8.853 3.378 1.00 0.00 N ATOM 721 CA ASP A 48 -2.194 -8.642 1.941 1.00 0.00 C ATOM 722 C ASP A 48 -1.770 -7.183 1.686 1.00 0.00 C ATOM 723 O ASP A 48 -0.958 -6.902 0.797 1.00 0.00 O ATOM 724 CB ASP A 48 -3.482 -8.988 1.132 1.00 0.00 C ATOM 725 CG ASP A 48 -3.204 -8.908 -0.388 1.00 0.00 C ATOM 726 OD1 ASP A 48 -2.385 -9.682 -0.853 1.00 0.00 O ATOM 727 OD2 ASP A 48 -3.783 -8.051 -1.045 1.00 0.00 O ATOM 0 H ASP A 48 -3.374 -9.074 3.628 1.00 0.00 H new ATOM 0 HA ASP A 48 -1.398 -9.306 1.605 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -3.825 -9.989 1.393 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -4.282 -8.298 1.398 1.00 0.00 H new ATOM 732 N ARG A 49 -2.345 -6.259 2.477 1.00 0.00 N ATOM 733 CA ARG A 49 -2.044 -4.825 2.339 1.00 0.00 C ATOM 734 C ARG A 49 -0.572 -4.544 2.692 1.00 0.00 C ATOM 735 O ARG A 49 0.107 -3.755 2.014 1.00 0.00 O ATOM 736 CB ARG A 49 -2.977 -3.990 3.270 1.00 0.00 C ATOM 737 CG ARG A 49 -4.472 -4.059 2.778 1.00 0.00 C ATOM 738 CD ARG A 49 -5.396 -3.205 3.711 1.00 0.00 C ATOM 739 NE ARG A 49 -4.953 -1.789 3.642 1.00 0.00 N ATOM 740 CZ ARG A 49 -5.249 -0.975 2.610 1.00 0.00 C ATOM 741 NH1 ARG A 49 -5.961 -1.410 1.604 1.00 0.00 N ATOM 742 NH2 ARG A 49 -4.778 0.233 2.593 1.00 0.00 N ATOM 0 H ARG A 49 -3.016 -6.479 3.213 1.00 0.00 H new ATOM 0 HA ARG A 49 -2.217 -4.536 1.302 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -2.909 -4.365 4.291 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -2.644 -2.952 3.289 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -4.541 -3.693 1.754 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -4.811 -5.095 2.770 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -6.436 -3.292 3.397 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -5.341 -3.570 4.737 1.00 0.00 H new ATOM 0 HE ARG A 49 -4.399 -1.415 4.412 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -6.297 -2.373 1.596 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -6.180 -0.787 0.827 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -4.188 0.561 3.357 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -4.998 0.855 1.815 1.00 0.00 H new ATOM 756 N GLU A 50 -0.096 -5.204 3.764 1.00 0.00 N ATOM 757 CA GLU A 50 1.292 -5.044 4.221 1.00 0.00 C ATOM 758 C GLU A 50 2.255 -5.556 3.137 1.00 0.00 C ATOM 759 O GLU A 50 3.280 -4.925 2.859 1.00 0.00 O ATOM 760 CB GLU A 50 1.514 -5.846 5.549 1.00 0.00 C ATOM 761 CG GLU A 50 0.702 -5.204 6.735 1.00 0.00 C ATOM 762 CD GLU A 50 0.836 -6.024 8.039 1.00 0.00 C ATOM 763 OE1 GLU A 50 1.563 -7.005 8.039 1.00 0.00 O ATOM 764 OE2 GLU A 50 0.202 -5.648 9.017 1.00 0.00 O ATOM 0 H GLU A 50 -0.651 -5.850 4.326 1.00 0.00 H new ATOM 0 HA GLU A 50 1.487 -3.988 4.408 1.00 0.00 H new ATOM 0 HB2 GLU A 50 1.204 -6.882 5.409 1.00 0.00 H new ATOM 0 HB3 GLU A 50 2.576 -5.862 5.796 1.00 0.00 H new ATOM 0 HG2 GLU A 50 1.055 -4.187 6.908 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -0.350 -5.133 6.458 1.00 0.00 H new ATOM 771 N ALA A 51 1.906 -6.714 2.538 1.00 0.00 N ATOM 772 CA ALA A 51 2.739 -7.320 1.492 1.00 0.00 C ATOM 773 C ALA A 51 2.917 -6.337 0.314 1.00 0.00 C ATOM 774 O ALA A 51 4.030 -6.103 -0.147 1.00 0.00 O ATOM 775 CB ALA A 51 2.072 -8.649 0.989 1.00 0.00 C ATOM 0 H ALA A 51 1.061 -7.239 2.762 1.00 0.00 H new ATOM 0 HA ALA A 51 3.721 -7.547 1.907 1.00 0.00 H new ATOM 0 HB1 ALA A 51 2.693 -9.096 0.213 1.00 0.00 H new ATOM 0 HB2 ALA A 51 1.975 -9.345 1.822 1.00 0.00 H new ATOM 0 HB3 ALA A 51 1.085 -8.429 0.583 1.00 0.00 H new ATOM 781 N LEU A 52 1.787 -5.758 -0.139 1.00 0.00 N ATOM 782 CA LEU A 52 1.783 -4.787 -1.262 1.00 0.00 C ATOM 783 C LEU A 52 2.566 -3.536 -0.905 1.00 0.00 C ATOM 784 O LEU A 52 3.348 -3.029 -1.713 1.00 0.00 O ATOM 785 CB LEU A 52 0.307 -4.415 -1.594 1.00 0.00 C ATOM 786 CG LEU A 52 -0.456 -5.649 -2.276 1.00 0.00 C ATOM 787 CD1 LEU A 52 -2.017 -5.444 -2.183 1.00 0.00 C ATOM 788 CD2 LEU A 52 -0.013 -5.816 -3.807 1.00 0.00 C ATOM 0 H LEU A 52 0.864 -5.943 0.253 1.00 0.00 H new ATOM 0 HA LEU A 52 2.261 -5.242 -2.129 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -0.212 -4.121 -0.682 1.00 0.00 H new ATOM 0 HB3 LEU A 52 0.287 -3.555 -2.263 1.00 0.00 H new ATOM 0 HG LEU A 52 -0.185 -6.557 -1.738 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -2.523 -6.289 -2.650 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -2.313 -5.377 -1.136 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -2.295 -4.525 -2.699 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -0.543 -6.659 -4.249 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -0.255 -4.906 -4.357 1.00 0.00 H new ATOM 0 HD23 LEU A 52 1.061 -5.996 -3.857 1.00 0.00 H new ATOM 800 N PHE A 53 2.353 -3.052 0.314 1.00 0.00 N ATOM 801 CA PHE A 53 3.039 -1.857 0.806 1.00 0.00 C ATOM 802 C PHE A 53 4.567 -2.071 0.769 1.00 0.00 C ATOM 803 O PHE A 53 5.318 -1.215 0.301 1.00 0.00 O ATOM 804 CB PHE A 53 2.573 -1.563 2.259 1.00 0.00 C ATOM 805 CG PHE A 53 3.526 -0.506 2.902 1.00 0.00 C ATOM 806 CD1 PHE A 53 3.470 0.843 2.487 1.00 0.00 C ATOM 807 CD2 PHE A 53 4.514 -0.910 3.849 1.00 0.00 C ATOM 808 CE1 PHE A 53 4.367 1.775 3.031 1.00 0.00 C ATOM 809 CE2 PHE A 53 5.408 0.031 4.376 1.00 0.00 C ATOM 810 CZ PHE A 53 5.336 1.366 3.970 1.00 0.00 C ATOM 0 H PHE A 53 1.708 -3.470 0.984 1.00 0.00 H new ATOM 0 HA PHE A 53 2.794 -1.007 0.169 1.00 0.00 H new ATOM 0 HB2 PHE A 53 1.548 -1.192 2.257 1.00 0.00 H new ATOM 0 HB3 PHE A 53 2.578 -2.480 2.848 1.00 0.00 H new ATOM 0 HD1 PHE A 53 2.740 1.156 1.755 1.00 0.00 H new ATOM 0 HD2 PHE A 53 4.573 -1.943 4.160 1.00 0.00 H new ATOM 0 HE1 PHE A 53 4.315 2.811 2.729 1.00 0.00 H new ATOM 0 HE2 PHE A 53 6.153 -0.275 5.096 1.00 0.00 H new ATOM 0 HZ PHE A 53 6.027 2.089 4.378 1.00 0.00 H new ATOM 820 N ASN A 54 5.013 -3.230 1.289 1.00 0.00 N ATOM 821 CA ASN A 54 6.464 -3.556 1.340 1.00 0.00 C ATOM 822 C ASN A 54 7.039 -3.619 -0.093 1.00 0.00 C ATOM 823 O ASN A 54 8.140 -3.114 -0.360 1.00 0.00 O ATOM 824 CB ASN A 54 6.664 -4.936 2.060 1.00 0.00 C ATOM 825 CG ASN A 54 6.326 -4.813 3.558 1.00 0.00 C ATOM 826 OD1 ASN A 54 6.854 -3.934 4.234 1.00 0.00 O ATOM 827 ND2 ASN A 54 5.470 -5.628 4.108 1.00 0.00 N ATOM 0 H ASN A 54 4.405 -3.952 1.676 1.00 0.00 H new ATOM 0 HA ASN A 54 6.990 -2.780 1.896 1.00 0.00 H new ATOM 0 HB2 ASN A 54 6.027 -5.690 1.598 1.00 0.00 H new ATOM 0 HB3 ASN A 54 7.694 -5.271 1.939 1.00 0.00 H new ATOM 0 HD21 ASN A 54 5.240 -5.535 5.097 1.00 0.00 H new ATOM 0 HD22 ASN A 54 5.030 -6.359 3.549 1.00 0.00 H new ATOM 834 N GLU A 55 6.260 -4.229 -1.005 1.00 0.00 N ATOM 835 CA GLU A 55 6.651 -4.358 -2.426 1.00 0.00 C ATOM 836 C GLU A 55 6.618 -3.004 -3.128 1.00 0.00 C ATOM 837 O GLU A 55 7.473 -2.709 -3.971 1.00 0.00 O ATOM 838 CB GLU A 55 5.693 -5.377 -3.155 1.00 0.00 C ATOM 839 CG GLU A 55 5.940 -6.848 -2.638 1.00 0.00 C ATOM 840 CD GLU A 55 7.347 -7.348 -3.052 1.00 0.00 C ATOM 841 OE1 GLU A 55 7.621 -7.329 -4.240 1.00 0.00 O ATOM 842 OE2 GLU A 55 8.126 -7.703 -2.176 1.00 0.00 O ATOM 0 H GLU A 55 5.354 -4.642 -0.785 1.00 0.00 H new ATOM 0 HA GLU A 55 7.673 -4.734 -2.470 1.00 0.00 H new ATOM 0 HB2 GLU A 55 4.655 -5.095 -2.981 1.00 0.00 H new ATOM 0 HB3 GLU A 55 5.859 -5.333 -4.231 1.00 0.00 H new ATOM 0 HG2 GLU A 55 5.843 -6.878 -1.553 1.00 0.00 H new ATOM 0 HG3 GLU A 55 5.178 -7.514 -3.044 1.00 0.00 H new ATOM 849 N PHE A 56 5.601 -2.196 -2.801 1.00 0.00 N ATOM 850 CA PHE A 56 5.421 -0.891 -3.437 1.00 0.00 C ATOM 851 C PHE A 56 6.631 0.014 -3.155 1.00 0.00 C ATOM 852 O PHE A 56 7.178 0.623 -4.066 1.00 0.00 O ATOM 853 CB PHE A 56 4.123 -0.229 -2.889 1.00 0.00 C ATOM 854 CG PHE A 56 3.945 1.173 -3.552 1.00 0.00 C ATOM 855 CD1 PHE A 56 3.461 1.257 -4.878 1.00 0.00 C ATOM 856 CD2 PHE A 56 4.332 2.360 -2.867 1.00 0.00 C ATOM 857 CE1 PHE A 56 3.339 2.502 -5.506 1.00 0.00 C ATOM 858 CE2 PHE A 56 4.200 3.609 -3.504 1.00 0.00 C ATOM 859 CZ PHE A 56 3.711 3.678 -4.823 1.00 0.00 C ATOM 0 H PHE A 56 4.894 -2.425 -2.102 1.00 0.00 H new ATOM 0 HA PHE A 56 5.336 -1.026 -4.515 1.00 0.00 H new ATOM 0 HB2 PHE A 56 3.260 -0.859 -3.104 1.00 0.00 H new ATOM 0 HB3 PHE A 56 4.181 -0.128 -1.805 1.00 0.00 H new ATOM 0 HD1 PHE A 56 3.185 0.358 -5.408 1.00 0.00 H new ATOM 0 HD2 PHE A 56 4.725 2.303 -1.863 1.00 0.00 H new ATOM 0 HE1 PHE A 56 2.959 2.562 -6.515 1.00 0.00 H new ATOM 0 HE2 PHE A 56 4.474 4.514 -2.981 1.00 0.00 H new ATOM 0 HZ PHE A 56 3.621 4.636 -5.313 1.00 0.00 H new ATOM 869 N VAL A 57 7.025 0.087 -1.863 1.00 0.00 N ATOM 870 CA VAL A 57 8.171 0.921 -1.442 1.00 0.00 C ATOM 871 C VAL A 57 9.468 0.395 -2.073 1.00 0.00 C ATOM 872 O VAL A 57 10.290 1.169 -2.579 1.00 0.00 O ATOM 873 CB VAL A 57 8.296 0.909 0.138 1.00 0.00 C ATOM 874 CG1 VAL A 57 9.655 1.621 0.617 1.00 0.00 C ATOM 875 CG2 VAL A 57 7.035 1.638 0.780 1.00 0.00 C ATOM 0 H VAL A 57 6.570 -0.417 -1.101 1.00 0.00 H new ATOM 0 HA VAL A 57 8.005 1.944 -1.779 1.00 0.00 H new ATOM 0 HB VAL A 57 8.325 -0.127 0.475 1.00 0.00 H new ATOM 0 HG11 VAL A 57 9.714 1.598 1.705 1.00 0.00 H new ATOM 0 HG12 VAL A 57 10.510 1.093 0.196 1.00 0.00 H new ATOM 0 HG13 VAL A 57 9.664 2.656 0.275 1.00 0.00 H new ATOM 0 HG21 VAL A 57 7.123 1.628 1.866 1.00 0.00 H new ATOM 0 HG22 VAL A 57 6.993 2.669 0.428 1.00 0.00 H new ATOM 0 HG23 VAL A 57 6.124 1.117 0.485 1.00 0.00 H new ATOM 885 N ALA A 58 9.643 -0.947 -2.018 1.00 0.00 N ATOM 886 CA ALA A 58 10.850 -1.592 -2.562 1.00 0.00 C ATOM 887 C ALA A 58 10.934 -1.394 -4.088 1.00 0.00 C ATOM 888 O ALA A 58 12.017 -1.158 -4.633 1.00 0.00 O ATOM 889 CB ALA A 58 10.834 -3.121 -2.219 1.00 0.00 C ATOM 0 H ALA A 58 8.969 -1.593 -1.606 1.00 0.00 H new ATOM 0 HA ALA A 58 11.726 -1.129 -2.108 1.00 0.00 H new ATOM 0 HB1 ALA A 58 11.729 -3.594 -2.623 1.00 0.00 H new ATOM 0 HB2 ALA A 58 10.812 -3.251 -1.137 1.00 0.00 H new ATOM 0 HB3 ALA A 58 9.950 -3.583 -2.658 1.00 0.00 H new ATOM 895 N ALA A 59 9.755 -1.482 -4.758 1.00 0.00 N ATOM 896 CA ALA A 59 9.662 -1.309 -6.222 1.00 0.00 C ATOM 897 C ALA A 59 9.808 0.177 -6.624 1.00 0.00 C ATOM 898 O ALA A 59 10.484 0.504 -7.608 1.00 0.00 O ATOM 899 CB ALA A 59 8.281 -1.858 -6.716 1.00 0.00 C ATOM 0 H ALA A 59 8.861 -1.671 -4.304 1.00 0.00 H new ATOM 0 HA ALA A 59 10.476 -1.863 -6.689 1.00 0.00 H new ATOM 0 HB1 ALA A 59 8.205 -1.734 -7.796 1.00 0.00 H new ATOM 0 HB2 ALA A 59 8.200 -2.916 -6.466 1.00 0.00 H new ATOM 0 HB3 ALA A 59 7.476 -1.307 -6.230 1.00 0.00 H new ATOM 905 N ALA A 60 9.125 1.074 -5.851 1.00 0.00 N ATOM 906 CA ALA A 60 9.133 2.531 -6.137 1.00 0.00 C ATOM 907 C ALA A 60 10.528 3.102 -5.951 1.00 0.00 C ATOM 908 O ALA A 60 10.994 3.929 -6.750 1.00 0.00 O ATOM 909 CB ALA A 60 8.135 3.260 -5.172 1.00 0.00 C ATOM 0 H ALA A 60 8.570 0.812 -5.036 1.00 0.00 H new ATOM 0 HA ALA A 60 8.826 2.687 -7.171 1.00 0.00 H new ATOM 0 HB1 ALA A 60 8.141 4.330 -5.382 1.00 0.00 H new ATOM 0 HB2 ALA A 60 7.130 2.866 -5.323 1.00 0.00 H new ATOM 0 HB3 ALA A 60 8.439 3.092 -4.139 1.00 0.00 H new ATOM 915 N ARG A 61 11.203 2.645 -4.884 1.00 0.00 N ATOM 916 CA ARG A 61 12.565 3.107 -4.575 1.00 0.00 C ATOM 917 C ARG A 61 13.542 2.566 -5.609 1.00 0.00 C ATOM 918 O ARG A 61 14.454 3.275 -6.051 1.00 0.00 O ATOM 919 CB ARG A 61 12.983 2.680 -3.135 1.00 0.00 C ATOM 920 CG ARG A 61 14.426 3.249 -2.765 1.00 0.00 C ATOM 921 CD ARG A 61 14.805 2.885 -1.307 1.00 0.00 C ATOM 922 NE ARG A 61 13.876 3.576 -0.387 1.00 0.00 N ATOM 923 CZ ARG A 61 13.948 3.429 0.940 1.00 0.00 C ATOM 924 NH1 ARG A 61 14.859 2.645 1.445 1.00 0.00 N ATOM 925 NH2 ARG A 61 13.118 4.061 1.712 1.00 0.00 N ATOM 0 H ARG A 61 10.831 1.961 -4.225 1.00 0.00 H new ATOM 0 HA ARG A 61 12.583 4.196 -4.614 1.00 0.00 H new ATOM 0 HB2 ARG A 61 12.249 3.045 -2.416 1.00 0.00 H new ATOM 0 HB3 ARG A 61 12.987 1.592 -3.061 1.00 0.00 H new ATOM 0 HG2 ARG A 61 15.169 2.842 -3.451 1.00 0.00 H new ATOM 0 HG3 ARG A 61 14.437 4.332 -2.889 1.00 0.00 H new ATOM 0 HD2 ARG A 61 14.749 1.806 -1.160 1.00 0.00 H new ATOM 0 HD3 ARG A 61 15.833 3.182 -1.099 1.00 0.00 H new ATOM 0 HE ARG A 61 13.157 4.185 -0.778 1.00 0.00 H new ATOM 0 HH11 ARG A 61 15.506 2.152 0.829 1.00 0.00 H new ATOM 0 HH12 ARG A 61 14.925 2.524 2.456 1.00 0.00 H new ATOM 0 HH21 ARG A 61 12.409 4.672 1.307 1.00 0.00 H new ATOM 0 HH22 ARG A 61 13.175 3.947 2.724 1.00 0.00 H new