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 116:sc= 0.465 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 0.437 USER MOD Set 2.1: A 22 THR OG1 : rot -144:sc= 0.77 USER MOD Set 2.2: A 25 ASN : amide:sc= 0.829 K(o=1.6,f=0.15) USER MOD Set 3.1: A 7 THR OG1 : rot 180:sc= 0.532 USER MOD Set 3.2: A 9 THR OG1 : rot 180:sc= 0.00126 USER MOD Set 4.1: A 6 LYS NZ :NH3+ 153:sc= 0.835 (180deg=0) USER MOD Set 4.2: A 12 THR OG1 : rot 180:sc= 0.741 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -169:sc= 2.53 (180deg=2.1) USER MOD Single : A 2 GLN : amide:sc= -0.438 X(o=-0.44,f=-0.0018) USER MOD Single : A 11 LYS NZ :NH3+ -165:sc= 1.19 (180deg=0.657) USER MOD Single : A 14 THR OG1 : rot -62:sc= 0.0168 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 1.17 (180deg=1.17) USER MOD Single : A 29 LYS NZ :NH3+ 143:sc= 0.038 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.491 K(o=-0.49,f=-1.4) USER MOD Single : A 33 LYS NZ :NH3+ -169:sc= -0.0049 (180deg=-0.135) USER MOD Single : A 40 GLN : amide:sc= -0.0293 X(o=-0.029,f=-0.41) USER MOD Single : A 41 GLN : amide:sc= 0.471 K(o=0.47,f=-2!) USER MOD Single : A 48 LYS NZ :NH3+ -160:sc= 0.492 (180deg=-0.0581) USER MOD Single : A 49 GLN : amide:sc= -0.172 K(o=-0.17,f=-3.8!) USER MOD Single : A 59 TYR OH : rot 150:sc= 0.422 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=-0.028) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=-0.017) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 94:sc= 0.752 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= 0.0833 K(o=0.083,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.850 -7.294 -5.029 1.00 9.67 N ATOM 2 CA MET A 1 11.721 -7.036 -3.598 1.00 10.38 C ATOM 3 C MET A 1 10.328 -7.487 -3.076 1.00 9.62 C ATOM 4 O MET A 1 9.318 -7.023 -3.608 1.00 9.62 O ATOM 5 CB MET A 1 12.045 -5.550 -3.205 1.00 13.77 C ATOM 6 CG MET A 1 12.330 -5.373 -1.671 1.00 16.29 C ATOM 7 SD MET A 1 12.831 -3.693 -1.207 1.00 17.17 S ATOM 8 CE MET A 1 11.323 -2.748 -1.321 1.00 16.11 C ATOM 0 H1 MET A 1 12.840 -7.161 -5.318 1.00 9.67 H new ATOM 0 H2 MET A 1 11.557 -8.271 -5.233 1.00 9.67 H new ATOM 0 H3 MET A 1 11.244 -6.634 -5.557 1.00 9.67 H new ATOM 0 HA MET A 1 12.480 -7.640 -3.101 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.911 -5.210 -3.772 1.00 13.77 H new ATOM 0 HB3 MET A 1 11.208 -4.913 -3.490 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.434 -5.642 -1.111 1.00 16.29 H new ATOM 0 HG3 MET A 1 13.113 -6.070 -1.374 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.523 -1.710 -1.057 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.940 -2.796 -2.340 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.583 -3.160 -0.635 1.00 16.11 H new ATOM 20 N GLN A 2 10.328 -8.351 -1.991 1.00 9.27 N ATOM 21 CA GLN A 2 9.092 -8.831 -1.326 1.00 9.07 C ATOM 22 C GLN A 2 8.706 -7.905 -0.250 1.00 8.72 C ATOM 23 O GLN A 2 9.523 -7.513 0.572 1.00 8.22 O ATOM 24 CB GLN A 2 9.359 -10.262 -0.765 1.00 14.46 C ATOM 25 CG GLN A 2 8.198 -10.869 0.063 1.00 17.01 C ATOM 26 CD GLN A 2 8.472 -12.274 0.527 1.00 20.10 C ATOM 27 OE1 GLN A 2 7.770 -13.176 0.087 1.00 21.89 O ATOM 28 NE2 GLN A 2 9.478 -12.521 1.359 1.00 19.49 N ATOM 0 H GLN A 2 11.183 -8.718 -1.573 1.00 9.27 H new ATOM 0 HA GLN A 2 8.269 -8.871 -2.039 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.577 -10.928 -1.600 1.00 14.46 H new ATOM 0 HB3 GLN A 2 10.252 -10.230 -0.141 1.00 14.46 H new ATOM 0 HG2 GLN A 2 8.010 -10.237 0.931 1.00 17.01 H new ATOM 0 HG3 GLN A 2 7.289 -10.863 -0.539 1.00 17.01 H new ATOM 0 HE21 GLN A 2 10.048 -11.753 1.712 1.00 19.49 H new ATOM 0 HE22 GLN A 2 9.680 -13.479 1.645 1.00 19.49 H new ATOM 37 N ILE A 3 7.387 -7.617 -0.162 1.00 5.87 N ATOM 38 CA ILE A 3 6.815 -6.882 0.913 1.00 5.07 C ATOM 39 C ILE A 3 5.453 -7.513 1.194 1.00 4.01 C ATOM 40 O ILE A 3 4.914 -8.206 0.345 1.00 4.61 O ATOM 41 CB ILE A 3 6.596 -5.322 0.590 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.867 -5.028 -0.736 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.974 -4.614 0.641 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.589 -3.567 -0.882 1.00 10.83 C ATOM 0 H ILE A 3 6.707 -7.908 -0.864 1.00 5.87 H new ATOM 0 HA ILE A 3 7.501 -6.926 1.759 1.00 5.07 H new ATOM 0 HB ILE A 3 5.924 -4.929 1.353 1.00 6.55 H new ATOM 0 HG12 ILE A 3 6.475 -5.372 -1.573 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.931 -5.585 -0.772 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.846 -3.553 0.424 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.407 -4.732 1.634 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.639 -5.058 -0.100 1.00 5.58 H new ATOM 0 HD11 ILE A 3 5.074 -3.387 -1.826 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.961 -3.232 -0.057 1.00 10.83 H new ATOM 0 HD13 ILE A 3 6.529 -3.015 -0.870 1.00 10.83 H new ATOM 56 N PHE A 4 4.800 -7.250 2.353 1.00 4.55 N ATOM 57 CA PHE A 4 3.549 -7.846 2.781 1.00 4.68 C ATOM 58 C PHE A 4 2.640 -6.617 3.081 1.00 5.30 C ATOM 59 O PHE A 4 3.195 -5.605 3.489 1.00 5.58 O ATOM 60 CB PHE A 4 3.747 -8.665 4.076 1.00 4.83 C ATOM 61 CG PHE A 4 4.778 -9.777 3.917 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.762 -10.713 2.838 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.883 -9.806 4.842 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.811 -11.623 2.729 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.884 -10.804 4.779 1.00 10.61 C ATOM 66 CZ PHE A 4 6.903 -11.687 3.654 1.00 8.90 C ATOM 0 H PHE A 4 5.164 -6.583 3.033 1.00 4.55 H new ATOM 0 HA PHE A 4 3.136 -8.525 2.035 1.00 4.68 H new ATOM 0 HB2 PHE A 4 4.060 -7.997 4.879 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.793 -9.099 4.376 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.954 -10.715 2.122 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.949 -9.044 5.605 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.800 -12.318 1.902 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.619 -10.897 5.565 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.717 -12.382 3.506 1.00 8.90 H new ATOM 76 N VAL A 5 1.371 -6.809 2.837 1.00 4.44 N ATOM 77 CA VAL A 5 0.378 -5.819 3.179 1.00 3.87 C ATOM 78 C VAL A 5 -0.650 -6.587 4.085 1.00 4.93 C ATOM 79 O VAL A 5 -0.922 -7.747 3.824 1.00 6.84 O ATOM 80 CB VAL A 5 -0.257 -5.206 1.957 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.295 -4.160 2.426 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.886 -4.330 1.229 1.00 9.13 C ATOM 0 H VAL A 5 0.995 -7.650 2.398 1.00 4.44 H new ATOM 0 HA VAL A 5 0.809 -4.965 3.702 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.694 -5.980 1.326 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.768 -3.702 1.557 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.054 -4.649 3.037 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -0.796 -3.390 3.015 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.473 -3.864 0.334 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.241 -3.557 1.910 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.718 -4.977 0.950 1.00 9.13 H new ATOM 92 N LYS A 6 -1.153 -6.013 5.164 1.00 6.04 N ATOM 93 CA LYS A 6 -2.100 -6.552 6.081 1.00 6.12 C ATOM 94 C LYS A 6 -3.437 -5.719 5.991 1.00 6.57 C ATOM 95 O LYS A 6 -3.471 -4.490 6.114 1.00 5.76 O ATOM 96 CB LYS A 6 -1.688 -6.370 7.523 1.00 7.45 C ATOM 97 CG LYS A 6 -2.582 -6.988 8.582 1.00 11.12 C ATOM 98 CD LYS A 6 -2.302 -8.502 8.686 1.00 14.54 C ATOM 99 CE LYS A 6 -1.049 -8.712 9.580 1.00 18.84 C ATOM 100 NZ LYS A 6 -0.620 -10.114 9.636 1.00 20.55 N ATOM 0 H LYS A 6 -0.872 -5.070 5.431 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.193 -7.606 5.821 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.686 -6.783 7.643 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -1.618 -5.301 7.722 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -2.404 -6.509 9.545 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -3.629 -6.819 8.330 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -3.162 -9.018 9.113 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -2.136 -8.925 7.695 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -0.230 -8.101 9.200 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -1.266 -8.362 10.589 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 0.401 -10.157 9.827 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -1.135 -10.605 10.394 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.821 -10.575 8.726 1.00 20.55 H new ATOM 114 N THR A 7 -4.550 -6.426 5.702 1.00 7.41 N ATOM 115 CA THR A 7 -5.867 -5.822 5.295 1.00 7.48 C ATOM 116 C THR A 7 -6.686 -5.299 6.448 1.00 8.75 C ATOM 117 O THR A 7 -6.329 -5.557 7.615 1.00 8.58 O ATOM 118 CB THR A 7 -6.630 -6.747 4.423 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.094 -7.849 5.113 1.00 11.78 O ATOM 120 CG2 THR A 7 -5.828 -7.231 3.174 1.00 9.17 C ATOM 0 H THR A 7 -4.575 -7.445 5.741 1.00 7.41 H new ATOM 0 HA THR A 7 -5.628 -4.934 4.710 1.00 7.48 H new ATOM 0 HB THR A 7 -7.475 -6.155 4.071 1.00 9.61 H new ATOM 0 HG1 THR A 7 -7.592 -8.431 4.502 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.448 -7.904 2.582 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.545 -6.371 2.567 1.00 9.17 H new ATOM 0 HG23 THR A 7 -4.930 -7.756 3.499 1.00 9.17 H new ATOM 128 N LEU A 8 -7.802 -4.617 6.213 1.00 9.84 N ATOM 129 CA LEU A 8 -8.721 -4.152 7.197 1.00 14.15 C ATOM 130 C LEU A 8 -9.216 -5.243 8.164 1.00 17.37 C ATOM 131 O LEU A 8 -9.342 -4.960 9.345 1.00 17.01 O ATOM 132 CB LEU A 8 -9.861 -3.441 6.436 1.00 16.63 C ATOM 133 CG LEU A 8 -10.938 -2.732 7.312 1.00 18.88 C ATOM 134 CD1 LEU A 8 -10.475 -1.569 8.173 1.00 19.31 C ATOM 135 CD2 LEU A 8 -12.304 -2.396 6.558 1.00 18.59 C ATOM 0 H LEU A 8 -8.089 -4.369 5.266 1.00 9.84 H new ATOM 0 HA LEU A 8 -8.219 -3.456 7.870 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -9.418 -2.699 5.771 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.362 -4.176 5.806 1.00 16.63 H new ATOM 0 HG LEU A 8 -11.151 -3.528 8.026 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -11.322 -1.168 8.730 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -9.713 -1.914 8.871 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -10.057 -0.789 7.537 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -12.989 -1.905 7.249 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -12.101 -1.735 5.716 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -12.755 -3.319 6.194 1.00 18.59 H new ATOM 147 N THR A 9 -9.496 -6.436 7.612 1.00 18.33 N ATOM 148 CA THR A 9 -9.909 -7.600 8.382 1.00 19.24 C ATOM 149 C THR A 9 -8.671 -8.447 8.836 1.00 19.48 C ATOM 150 O THR A 9 -8.824 -9.511 9.429 1.00 23.14 O ATOM 151 CB THR A 9 -10.923 -8.429 7.703 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.485 -8.696 6.358 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.223 -7.582 7.521 1.00 19.70 C ATOM 0 H THR A 9 -9.439 -6.611 6.609 1.00 18.33 H new ATOM 0 HA THR A 9 -10.402 -7.214 9.274 1.00 19.24 H new ATOM 0 HB THR A 9 -11.080 -9.336 8.286 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.153 -9.248 5.900 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.982 -8.183 7.020 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.594 -7.270 8.497 1.00 19.70 H new ATOM 0 HG23 THR A 9 -12.002 -6.701 6.919 1.00 19.70 H new ATOM 161 N GLY A 10 -7.473 -8.013 8.586 1.00 19.43 N ATOM 162 CA GLY A 10 -6.326 -8.603 9.267 1.00 18.74 C ATOM 163 C GLY A 10 -5.779 -9.697 8.473 1.00 17.62 C ATOM 164 O GLY A 10 -5.194 -10.605 9.096 1.00 19.74 O ATOM 0 H GLY A 10 -7.250 -7.265 7.929 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -5.561 -7.844 9.431 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -6.626 -8.970 10.249 1.00 18.74 H new ATOM 168 N LYS A 11 -5.969 -9.769 7.089 1.00 13.56 N ATOM 169 CA LYS A 11 -5.515 -10.883 6.273 1.00 11.91 C ATOM 170 C LYS A 11 -4.178 -10.443 5.574 1.00 10.18 C ATOM 171 O LYS A 11 -4.112 -9.339 5.062 1.00 9.10 O ATOM 172 CB LYS A 11 -6.578 -11.312 5.249 1.00 13.43 C ATOM 173 CG LYS A 11 -6.315 -12.503 4.320 1.00 16.69 C ATOM 174 CD LYS A 11 -7.204 -12.559 3.076 1.00 17.92 C ATOM 175 CE LYS A 11 -6.961 -11.468 1.984 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.044 -11.550 1.040 1.00 21.93 N ATOM 0 H LYS A 11 -6.442 -9.040 6.555 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.340 -11.758 6.900 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.492 -11.529 5.803 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.786 -10.448 4.617 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.273 -12.474 4.003 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.450 -13.424 4.887 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -7.077 -13.537 2.612 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -8.243 -12.491 3.398 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -6.920 -10.477 2.435 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -6.005 -11.631 1.486 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -7.793 -11.026 0.177 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.222 -12.546 0.801 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.901 -11.136 1.459 1.00 21.93 H new ATOM 190 N THR A 12 -3.137 -11.310 5.607 1.00 9.63 N ATOM 191 CA THR A 12 -1.849 -10.924 5.118 1.00 9.85 C ATOM 192 C THR A 12 -1.753 -11.269 3.666 1.00 11.66 C ATOM 193 O THR A 12 -2.152 -12.367 3.241 1.00 12.33 O ATOM 194 CB THR A 12 -0.795 -11.713 5.862 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.003 -11.739 7.245 1.00 10.91 O ATOM 196 CG2 THR A 12 0.679 -11.190 5.618 1.00 9.63 C ATOM 0 H THR A 12 -3.191 -12.263 5.968 1.00 9.63 H new ATOM 0 HA THR A 12 -1.703 -9.853 5.262 1.00 9.85 H new ATOM 0 HB THR A 12 -0.898 -12.717 5.449 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.294 -12.263 7.673 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.381 -11.803 6.183 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.916 -11.252 4.556 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.756 -10.154 5.947 1.00 9.63 H new ATOM 204 N ILE A 13 -1.136 -10.481 2.795 1.00 10.42 N ATOM 205 CA ILE A 13 -1.088 -10.743 1.422 1.00 11.84 C ATOM 206 C ILE A 13 0.287 -10.330 1.005 1.00 10.55 C ATOM 207 O ILE A 13 0.874 -9.421 1.627 1.00 11.92 O ATOM 208 CB ILE A 13 -2.222 -10.136 0.546 1.00 14.86 C ATOM 209 CG1 ILE A 13 -2.256 -8.591 0.703 1.00 14.87 C ATOM 210 CG2 ILE A 13 -3.537 -10.829 0.930 1.00 17.08 C ATOM 211 CD1 ILE A 13 -3.030 -7.886 -0.429 1.00 16.46 C ATOM 0 H ILE A 13 -0.651 -9.625 3.065 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.282 -11.801 1.249 1.00 11.84 H new ATOM 0 HB ILE A 13 -2.048 -10.314 -0.515 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -2.713 -8.339 1.660 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -1.234 -8.212 0.728 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.351 -10.422 0.330 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -3.451 -11.900 0.746 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -3.744 -10.657 1.986 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -3.018 -6.809 -0.262 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -2.559 -8.110 -1.386 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.061 -8.240 -0.440 1.00 16.46 H new ATOM 223 N THR A 14 0.913 -10.885 -0.047 1.00 9.39 N ATOM 224 CA THR A 14 2.312 -10.816 -0.461 1.00 9.63 C ATOM 225 C THR A 14 2.392 -10.077 -1.757 1.00 11.20 C ATOM 226 O THR A 14 1.669 -10.445 -2.690 1.00 11.63 O ATOM 227 CB THR A 14 2.928 -12.164 -0.627 1.00 10.38 C ATOM 228 OG1 THR A 14 2.879 -12.892 0.598 1.00 16.30 O ATOM 229 CG2 THR A 14 4.454 -12.023 -0.905 1.00 11.66 C ATOM 0 H THR A 14 0.380 -11.459 -0.700 1.00 9.39 H new ATOM 0 HA THR A 14 2.866 -10.301 0.324 1.00 9.63 H new ATOM 0 HB THR A 14 2.386 -12.657 -1.434 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.403 -12.421 1.279 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.895 -13.013 -1.025 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.606 -11.445 -1.817 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.931 -11.512 -0.068 1.00 11.66 H new ATOM 237 N LEU A 15 3.266 -9.048 -1.824 1.00 8.29 N ATOM 238 CA LEU A 15 3.516 -8.339 -3.080 1.00 9.03 C ATOM 239 C LEU A 15 4.968 -8.502 -3.549 1.00 8.59 C ATOM 240 O LEU A 15 5.871 -8.606 -2.728 1.00 7.79 O ATOM 241 CB LEU A 15 3.162 -6.903 -2.948 1.00 11.08 C ATOM 242 CG LEU A 15 1.732 -6.666 -2.426 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.517 -5.266 -1.960 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.745 -6.844 -3.517 1.00 15.27 C ATOM 0 H LEU A 15 3.800 -8.700 -1.028 1.00 8.29 H new ATOM 0 HA LEU A 15 2.878 -8.786 -3.842 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.871 -6.423 -2.273 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.270 -6.420 -3.919 1.00 11.08 H new ATOM 0 HG LEU A 15 1.606 -7.378 -1.610 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.493 -5.155 -1.603 1.00 15.88 H new ATOM 0 HD12 LEU A 15 2.210 -5.042 -1.150 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.690 -4.577 -2.787 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.260 -6.673 -3.130 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.953 -6.132 -4.315 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.815 -7.859 -3.909 1.00 15.27 H new ATOM 256 N GLU A 16 5.206 -8.437 -4.865 1.00 11.04 N ATOM 257 CA GLU A 16 6.547 -8.261 -5.407 1.00 11.50 C ATOM 258 C GLU A 16 6.733 -6.909 -6.093 1.00 10.13 C ATOM 259 O GLU A 16 5.977 -6.444 -6.956 1.00 9.83 O ATOM 260 CB GLU A 16 6.834 -9.344 -6.384 1.00 17.22 C ATOM 261 CG GLU A 16 8.398 -9.586 -6.810 1.00 23.33 C ATOM 262 CD GLU A 16 9.288 -9.985 -5.759 1.00 26.99 C ATOM 263 OE1 GLU A 16 8.916 -10.923 -4.942 1.00 28.90 O ATOM 264 OE2 GLU A 16 10.481 -9.503 -5.660 1.00 28.86 O ATOM 0 H GLU A 16 4.476 -8.505 -5.574 1.00 11.04 H new ATOM 0 HA GLU A 16 7.240 -8.302 -4.567 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.449 -10.278 -5.973 1.00 17.22 H new ATOM 0 HB3 GLU A 16 6.267 -9.137 -7.291 1.00 17.22 H new ATOM 0 HG2 GLU A 16 8.426 -10.347 -7.590 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.779 -8.665 -7.250 1.00 23.33 H new ATOM 271 N VAL A 17 7.766 -6.176 -5.708 1.00 8.99 N ATOM 272 CA VAL A 17 8.020 -4.769 -6.163 1.00 8.85 C ATOM 273 C VAL A 17 9.471 -4.450 -6.431 1.00 8.04 C ATOM 274 O VAL A 17 10.334 -5.179 -5.960 1.00 8.99 O ATOM 275 CB VAL A 17 7.521 -3.769 -5.070 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.984 -3.859 -5.049 1.00 12.05 C ATOM 277 CG2 VAL A 17 8.081 -4.110 -3.639 1.00 10.54 C ATOM 0 H VAL A 17 8.476 -6.523 -5.063 1.00 8.99 H new ATOM 0 HA VAL A 17 7.480 -4.670 -7.105 1.00 8.85 H new ATOM 0 HB VAL A 17 7.875 -2.768 -5.315 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.590 -3.175 -4.297 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.590 -3.588 -6.029 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.682 -4.878 -4.806 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.704 -3.385 -2.918 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.758 -5.110 -3.351 1.00 10.54 H new ATOM 0 HG23 VAL A 17 9.170 -4.072 -3.656 1.00 10.54 H new ATOM 287 N GLU A 18 9.819 -3.400 -7.199 1.00 7.29 N ATOM 288 CA GLU A 18 11.105 -2.783 -7.175 1.00 7.08 C ATOM 289 C GLU A 18 11.046 -1.786 -6.043 1.00 6.45 C ATOM 290 O GLU A 18 9.894 -1.430 -5.678 1.00 5.28 O ATOM 291 CB GLU A 18 11.430 -2.110 -8.506 1.00 10.28 C ATOM 292 CG GLU A 18 11.774 -3.072 -9.581 1.00 12.65 C ATOM 293 CD GLU A 18 12.194 -2.230 -10.864 1.00 14.15 C ATOM 294 OE1 GLU A 18 11.297 -1.894 -11.707 1.00 14.33 O ATOM 295 OE2 GLU A 18 13.416 -1.890 -10.932 1.00 18.17 O ATOM 0 H GLU A 18 9.177 -2.966 -7.862 1.00 7.29 H new ATOM 0 HA GLU A 18 11.900 -3.513 -7.023 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.574 -1.513 -8.822 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.263 -1.422 -8.363 1.00 10.28 H new ATOM 0 HG2 GLU A 18 12.590 -3.722 -9.266 1.00 12.65 H new ATOM 0 HG3 GLU A 18 10.923 -3.715 -9.807 1.00 12.65 H new ATOM 302 N PRO A 19 12.128 -1.197 -5.506 1.00 7.24 N ATOM 303 CA PRO A 19 12.132 -0.174 -4.508 1.00 7.07 C ATOM 304 C PRO A 19 11.806 1.145 -5.166 1.00 6.65 C ATOM 305 O PRO A 19 11.414 2.102 -4.500 1.00 6.37 O ATOM 306 CB PRO A 19 13.534 -0.142 -3.874 1.00 7.61 C ATOM 307 CG PRO A 19 14.381 -0.701 -5.030 1.00 8.16 C ATOM 308 CD PRO A 19 13.472 -1.737 -5.732 1.00 7.49 C ATOM 0 HA PRO A 19 11.390 -0.366 -3.733 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.836 0.866 -3.589 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.597 -0.760 -2.978 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.681 0.090 -5.717 1.00 8.16 H new ATOM 0 HG3 PRO A 19 15.295 -1.165 -4.660 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.701 -1.821 -6.794 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.586 -2.732 -5.302 1.00 7.49 H new ATOM 316 N SER A 20 11.823 1.210 -6.501 1.00 6.80 N ATOM 317 CA SER A 20 11.538 2.409 -7.256 1.00 6.28 C ATOM 318 C SER A 20 10.083 2.363 -7.720 1.00 8.45 C ATOM 319 O SER A 20 9.627 3.324 -8.317 1.00 7.26 O ATOM 320 CB SER A 20 12.341 2.469 -8.637 1.00 8.57 C ATOM 321 OG SER A 20 12.228 1.205 -9.328 1.00 11.13 O ATOM 0 H SER A 20 12.042 0.406 -7.089 1.00 6.80 H new ATOM 0 HA SER A 20 11.794 3.242 -6.602 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.948 3.271 -9.262 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.390 2.697 -8.448 1.00 8.57 H new ATOM 0 HG SER A 20 12.721 1.249 -10.174 1.00 11.13 H new ATOM 327 N ASP A 21 9.347 1.290 -7.437 1.00 7.50 N ATOM 328 CA ASP A 21 7.895 1.356 -7.618 1.00 7.70 C ATOM 329 C ASP A 21 7.251 2.341 -6.617 1.00 7.08 C ATOM 330 O ASP A 21 7.629 2.510 -5.474 1.00 8.11 O ATOM 331 CB ASP A 21 7.268 -0.069 -7.567 1.00 11.00 C ATOM 332 CG ASP A 21 7.641 -1.051 -8.689 1.00 15.32 C ATOM 333 OD1 ASP A 21 8.044 -0.623 -9.793 1.00 14.36 O ATOM 334 OD2 ASP A 21 7.484 -2.280 -8.519 1.00 18.03 O ATOM 0 H ASP A 21 9.710 0.400 -7.096 1.00 7.50 H new ATOM 0 HA ASP A 21 7.683 1.754 -8.610 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.545 -0.524 -6.616 1.00 11.00 H new ATOM 0 HB3 ASP A 21 6.184 0.041 -7.564 1.00 11.00 H new ATOM 339 N THR A 22 6.194 3.030 -7.084 1.00 5.37 N ATOM 340 CA THR A 22 5.446 3.918 -6.211 1.00 6.01 C ATOM 341 C THR A 22 4.321 3.304 -5.429 1.00 8.01 C ATOM 342 O THR A 22 3.977 2.159 -5.616 1.00 8.11 O ATOM 343 CB THR A 22 4.850 5.082 -6.918 1.00 8.92 C ATOM 344 OG1 THR A 22 3.931 4.681 -7.910 1.00 10.22 O ATOM 345 CG2 THR A 22 5.915 5.916 -7.714 1.00 9.65 C ATOM 0 H THR A 22 5.853 2.983 -8.044 1.00 5.37 H new ATOM 0 HA THR A 22 6.236 4.213 -5.520 1.00 6.01 H new ATOM 0 HB THR A 22 4.386 5.663 -6.121 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.991 5.289 -8.676 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.424 6.753 -8.211 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.670 6.295 -7.025 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.391 5.280 -8.460 1.00 9.65 H new ATOM 353 N ILE A 23 3.769 4.109 -4.473 1.00 8.32 N ATOM 354 CA ILE A 23 2.695 3.735 -3.618 1.00 9.92 C ATOM 355 C ILE A 23 1.434 3.569 -4.508 1.00 10.01 C ATOM 356 O ILE A 23 0.659 2.621 -4.202 1.00 8.71 O ATOM 357 CB ILE A 23 2.429 4.729 -2.563 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.760 4.901 -1.694 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.230 4.369 -1.697 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.207 3.693 -0.920 1.00 12.30 C ATOM 0 H ILE A 23 4.099 5.059 -4.303 1.00 8.32 H new ATOM 0 HA ILE A 23 2.960 2.809 -3.107 1.00 9.92 H new ATOM 0 HB ILE A 23 2.163 5.677 -3.031 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.569 5.199 -2.361 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.607 5.721 -0.992 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.085 5.138 -0.939 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.338 4.301 -2.320 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.407 3.410 -1.211 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.118 3.930 -0.370 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.426 3.401 -0.218 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.402 2.871 -1.609 1.00 12.30 H new ATOM 372 N GLU A 24 1.265 4.374 -5.573 1.00 9.54 N ATOM 373 CA GLU A 24 0.247 4.208 -6.591 1.00 11.81 C ATOM 374 C GLU A 24 0.335 2.888 -7.302 1.00 11.14 C ATOM 375 O GLU A 24 -0.703 2.200 -7.442 1.00 10.62 O ATOM 376 CB GLU A 24 0.106 5.291 -7.695 1.00 19.24 C ATOM 377 CG GLU A 24 -1.246 5.326 -8.520 1.00 27.76 C ATOM 378 CD GLU A 24 -1.343 6.456 -9.529 1.00 32.92 C ATOM 379 OE1 GLU A 24 -1.402 7.613 -9.117 1.00 34.80 O ATOM 380 OE2 GLU A 24 -1.262 6.173 -10.768 1.00 36.51 O ATOM 0 H GLU A 24 1.863 5.183 -5.742 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.635 4.296 -5.957 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.240 6.267 -7.228 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.927 5.160 -8.400 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.360 4.377 -9.045 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.080 5.407 -7.822 1.00 27.76 H new ATOM 387 N ASN A 25 1.570 2.499 -7.595 1.00 9.43 N ATOM 388 CA ASN A 25 1.753 1.220 -8.252 1.00 10.96 C ATOM 389 C ASN A 25 1.565 0.017 -7.404 1.00 9.68 C ATOM 390 O ASN A 25 1.126 -0.999 -7.899 1.00 9.33 O ATOM 391 CB ASN A 25 3.202 1.136 -8.859 1.00 16.78 C ATOM 392 CG ASN A 25 3.095 1.760 -10.210 1.00 22.31 C ATOM 393 OD1 ASN A 25 2.803 1.123 -11.217 1.00 25.66 O ATOM 394 ND2 ASN A 25 3.415 3.080 -10.287 1.00 24.70 N ATOM 0 H ASN A 25 2.421 3.025 -7.398 1.00 9.43 H new ATOM 0 HA ASN A 25 0.965 1.198 -9.005 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.922 1.667 -8.236 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.541 0.102 -8.928 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.414 3.553 -11.191 1.00 24.70 H new ATOM 0 HD22 ASN A 25 3.656 3.597 -9.441 1.00 24.70 H new ATOM 401 N VAL A 26 1.923 0.158 -6.121 1.00 6.52 N ATOM 402 CA VAL A 26 1.415 -0.796 -5.161 1.00 5.53 C ATOM 403 C VAL A 26 -0.143 -0.847 -5.063 1.00 4.42 C ATOM 404 O VAL A 26 -0.715 -1.930 -5.035 1.00 3.40 O ATOM 405 CB VAL A 26 2.049 -0.584 -3.723 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.449 -1.469 -2.653 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.606 -0.906 -3.902 1.00 8.12 C ATOM 0 H VAL A 26 2.531 0.888 -5.749 1.00 6.52 H new ATOM 0 HA VAL A 26 1.729 -1.765 -5.550 1.00 5.53 H new ATOM 0 HB VAL A 26 1.854 0.432 -3.379 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.934 -1.266 -1.698 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.382 -1.265 -2.568 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.598 -2.515 -2.920 1.00 7.25 H new ATOM 0 HG21 VAL A 26 4.116 -0.781 -2.947 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.728 -1.933 -4.247 1.00 8.12 H new ATOM 0 HG23 VAL A 26 4.037 -0.224 -4.635 1.00 8.12 H new ATOM 417 N LYS A 27 -0.845 0.244 -5.100 1.00 2.64 N ATOM 418 CA LYS A 27 -2.308 0.300 -5.095 1.00 4.14 C ATOM 419 C LYS A 27 -2.982 -0.266 -6.314 1.00 5.58 C ATOM 420 O LYS A 27 -3.915 -1.027 -6.188 1.00 4.11 O ATOM 421 CB LYS A 27 -2.830 1.733 -4.775 1.00 3.97 C ATOM 422 CG LYS A 27 -2.523 2.151 -3.353 1.00 7.45 C ATOM 423 CD LYS A 27 -2.963 3.562 -2.900 1.00 9.02 C ATOM 424 CE LYS A 27 -2.611 4.741 -3.850 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.147 5.911 -3.204 1.00 15.47 N ATOM 0 H LYS A 27 -0.414 1.168 -5.136 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.595 -0.371 -4.286 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.379 2.445 -5.466 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -3.907 1.770 -4.938 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -2.987 1.426 -2.684 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.445 2.075 -3.208 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -4.043 3.552 -2.756 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -2.514 3.763 -1.927 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -1.534 4.826 -3.991 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -3.051 4.598 -4.837 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -2.949 6.750 -3.786 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -4.175 5.804 -3.089 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -2.704 6.025 -2.270 1.00 15.47 H new ATOM 439 N ALA A 28 -2.473 -0.022 -7.532 1.00 6.61 N ATOM 440 CA ALA A 28 -2.871 -0.714 -8.732 1.00 7.74 C ATOM 441 C ALA A 28 -2.573 -2.224 -8.666 1.00 9.17 C ATOM 442 O ALA A 28 -3.315 -3.011 -9.192 1.00 11.45 O ATOM 443 CB ALA A 28 -2.190 -0.168 -10.018 1.00 7.68 C ATOM 0 H ALA A 28 -1.755 0.684 -7.696 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.945 -0.538 -8.789 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.536 -0.735 -10.882 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.447 0.883 -10.148 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.108 -0.268 -9.928 1.00 7.68 H new ATOM 449 N LYS A 29 -1.544 -2.620 -7.959 1.00 8.96 N ATOM 450 CA LYS A 29 -1.323 -4.039 -7.699 1.00 7.90 C ATOM 451 C LYS A 29 -2.258 -4.640 -6.663 1.00 6.92 C ATOM 452 O LYS A 29 -2.712 -5.808 -6.763 1.00 6.87 O ATOM 453 CB LYS A 29 0.167 -4.191 -7.318 1.00 10.28 C ATOM 454 CG LYS A 29 0.766 -5.585 -7.144 1.00 14.94 C ATOM 455 CD LYS A 29 2.283 -5.475 -6.771 1.00 19.69 C ATOM 456 CE LYS A 29 3.208 -5.255 -7.946 1.00 22.63 C ATOM 457 NZ LYS A 29 3.517 -6.315 -8.876 1.00 24.98 N ATOM 0 H LYS A 29 -0.847 -1.995 -7.553 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.559 -4.611 -8.596 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.752 -3.678 -8.082 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.321 -3.652 -6.383 1.00 10.28 H new ATOM 0 HG2 LYS A 29 0.230 -6.125 -6.364 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.650 -6.157 -8.065 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.411 -4.653 -6.066 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.583 -6.387 -6.255 1.00 19.69 H new ATOM 0 HE2 LYS A 29 2.788 -4.435 -8.529 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.157 -4.904 -7.540 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 3.590 -5.924 -9.837 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.421 -6.756 -8.612 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 2.762 -7.030 -8.850 1.00 24.98 H new ATOM 471 N ILE A 30 -2.584 -3.917 -5.617 1.00 4.57 N ATOM 472 CA ILE A 30 -3.476 -4.330 -4.475 1.00 5.58 C ATOM 473 C ILE A 30 -4.922 -4.367 -4.957 1.00 7.26 C ATOM 474 O ILE A 30 -5.773 -5.233 -4.629 1.00 9.46 O ATOM 475 CB ILE A 30 -3.380 -3.446 -3.251 1.00 5.36 C ATOM 476 CG1 ILE A 30 -1.995 -3.559 -2.552 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.438 -3.845 -2.230 1.00 2.78 C ATOM 478 CD1 ILE A 30 -1.787 -2.608 -1.386 1.00 2.00 C ATOM 0 H ILE A 30 -2.232 -2.967 -5.501 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.130 -5.315 -4.162 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.528 -2.423 -3.597 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -1.867 -4.581 -2.196 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.215 -3.379 -3.292 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.359 -3.202 -1.354 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.429 -3.737 -2.671 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.284 -4.883 -1.933 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -0.794 -2.761 -0.964 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -1.878 -1.579 -1.735 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.540 -2.800 -0.621 1.00 2.00 H new ATOM 490 N GLN A 31 -5.243 -3.510 -6.021 1.00 7.06 N ATOM 491 CA GLN A 31 -6.562 -3.532 -6.688 1.00 8.67 C ATOM 492 C GLN A 31 -6.819 -4.813 -7.453 1.00 10.90 C ATOM 493 O GLN A 31 -8.012 -5.225 -7.472 1.00 9.63 O ATOM 494 CB GLN A 31 -6.558 -2.353 -7.710 1.00 9.12 C ATOM 495 CG GLN A 31 -7.804 -2.203 -8.562 1.00 10.76 C ATOM 496 CD GLN A 31 -7.833 -1.142 -9.628 1.00 13.78 C ATOM 497 OE1 GLN A 31 -8.739 -0.319 -9.701 1.00 14.48 O ATOM 498 NE2 GLN A 31 -6.879 -1.221 -10.598 1.00 14.76 N ATOM 0 H GLN A 31 -4.596 -2.820 -6.404 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.339 -3.451 -5.928 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.404 -1.424 -7.161 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.702 -2.477 -8.373 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -7.989 -3.162 -9.046 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.642 -2.018 -7.890 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -6.132 -1.911 -10.523 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -6.912 -0.590 -11.399 1.00 14.76 H new ATOM 507 N ASP A 32 -5.815 -5.457 -8.062 1.00 10.93 N ATOM 508 CA ASP A 32 -5.852 -6.793 -8.680 1.00 14.01 C ATOM 509 C ASP A 32 -6.139 -7.905 -7.679 1.00 14.04 C ATOM 510 O ASP A 32 -6.931 -8.819 -7.951 1.00 13.39 O ATOM 511 CB ASP A 32 -4.556 -7.050 -9.490 1.00 18.01 C ATOM 512 CG ASP A 32 -4.536 -8.426 -10.203 1.00 24.33 C ATOM 513 OD1 ASP A 32 -5.533 -8.904 -10.793 1.00 26.29 O ATOM 514 OD2 ASP A 32 -3.434 -9.051 -10.172 1.00 25.17 O ATOM 0 H ASP A 32 -4.892 -5.031 -8.143 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.693 -6.807 -9.373 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -4.440 -6.262 -10.234 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.699 -6.984 -8.820 1.00 18.01 H new ATOM 519 N LYS A 33 -5.631 -7.850 -6.439 1.00 14.22 N ATOM 520 CA LYS A 33 -5.825 -8.855 -5.415 1.00 14.00 C ATOM 521 C LYS A 33 -7.132 -8.722 -4.609 1.00 12.37 C ATOM 522 O LYS A 33 -7.834 -9.707 -4.483 1.00 12.17 O ATOM 523 CB LYS A 33 -4.575 -9.000 -4.514 1.00 18.62 C ATOM 524 CG LYS A 33 -3.238 -9.098 -5.255 1.00 24.00 C ATOM 525 CD LYS A 33 -2.059 -9.737 -4.470 1.00 27.61 C ATOM 526 CE LYS A 33 -0.880 -10.178 -5.332 1.00 27.64 C ATOM 527 NZ LYS A 33 -1.219 -11.267 -6.247 1.00 30.06 N ATOM 0 H LYS A 33 -5.054 -7.070 -6.123 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.953 -9.792 -5.958 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.534 -8.146 -3.838 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.695 -9.890 -3.896 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -3.394 -9.675 -6.167 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.942 -8.094 -5.560 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -1.702 -9.020 -3.731 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.433 -10.601 -3.921 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.519 -9.326 -5.908 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.062 -10.495 -4.685 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -0.349 -11.649 -6.669 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.710 -12.020 -5.724 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.840 -10.907 -7.000 1.00 30.06 H new ATOM 541 N GLU A 34 -7.468 -7.509 -4.096 1.00 10.11 N ATOM 542 CA GLU A 34 -8.570 -7.236 -3.240 1.00 10.07 C ATOM 543 C GLU A 34 -9.637 -6.263 -3.746 1.00 9.32 C ATOM 544 O GLU A 34 -10.591 -5.928 -3.003 1.00 11.61 O ATOM 545 CB GLU A 34 -8.031 -6.510 -1.929 1.00 14.77 C ATOM 546 CG GLU A 34 -7.144 -7.459 -1.083 1.00 18.75 C ATOM 547 CD GLU A 34 -7.992 -8.581 -0.442 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.726 -8.387 0.538 1.00 25.19 O ATOM 549 OE2 GLU A 34 -7.853 -9.708 -1.034 1.00 21.95 O ATOM 0 H GLU A 34 -6.923 -6.672 -4.303 1.00 10.11 H new ATOM 0 HA GLU A 34 -9.025 -8.219 -3.120 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.457 -5.627 -2.210 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.873 -6.165 -1.329 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.370 -7.897 -1.713 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.637 -6.891 -0.303 1.00 18.75 H new ATOM 556 N GLY A 35 -9.552 -5.839 -4.978 1.00 7.22 N ATOM 557 CA GLY A 35 -10.657 -5.171 -5.650 1.00 6.29 C ATOM 558 C GLY A 35 -10.879 -3.680 -5.464 1.00 6.93 C ATOM 559 O GLY A 35 -11.778 -3.139 -6.062 1.00 7.41 O ATOM 0 H GLY A 35 -8.717 -5.943 -5.554 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.539 -5.349 -6.719 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.573 -5.674 -5.342 1.00 6.29 H new ATOM 563 N ILE A 36 -10.160 -3.074 -4.478 1.00 5.86 N ATOM 564 CA ILE A 36 -10.419 -1.676 -4.171 1.00 6.07 C ATOM 565 C ILE A 36 -9.796 -0.757 -5.253 1.00 6.36 C ATOM 566 O ILE A 36 -8.647 -0.894 -5.637 1.00 6.18 O ATOM 567 CB ILE A 36 -9.944 -1.322 -2.786 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.181 -2.526 -1.868 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.517 0.037 -2.350 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.599 -2.403 -0.482 1.00 9.49 C ATOM 0 H ILE A 36 -9.435 -3.522 -3.918 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.497 -1.515 -4.184 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.869 -1.147 -2.739 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.255 -2.689 -1.780 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.761 -3.413 -2.343 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -10.163 0.276 -1.347 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -10.189 0.810 -3.045 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.606 -0.011 -2.349 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.821 -3.305 0.087 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.519 -2.274 -0.551 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -10.036 -1.540 0.021 1.00 9.49 H new ATOM 582 N PRO A 37 -10.494 0.249 -5.753 1.00 8.65 N ATOM 583 CA PRO A 37 -9.829 1.267 -6.517 1.00 9.18 C ATOM 584 C PRO A 37 -8.635 2.005 -5.920 1.00 9.85 C ATOM 585 O PRO A 37 -8.707 2.202 -4.717 1.00 8.51 O ATOM 586 CB PRO A 37 -10.985 2.174 -6.845 1.00 11.42 C ATOM 587 CG PRO A 37 -12.119 1.248 -6.972 1.00 9.27 C ATOM 588 CD PRO A 37 -11.924 0.419 -5.745 1.00 8.33 C ATOM 0 HA PRO A 37 -9.296 0.818 -7.356 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.154 2.910 -6.059 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -10.812 2.727 -7.768 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.079 1.764 -6.976 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.072 0.656 -7.886 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.274 0.925 -4.845 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.453 -0.532 -5.802 1.00 8.33 H new ATOM 596 N PRO A 38 -7.567 2.497 -6.516 1.00 8.71 N ATOM 597 CA PRO A 38 -6.459 3.088 -5.827 1.00 9.08 C ATOM 598 C PRO A 38 -6.751 4.293 -4.974 1.00 9.28 C ATOM 599 O PRO A 38 -6.086 4.521 -3.946 1.00 6.50 O ATOM 600 CB PRO A 38 -5.462 3.324 -6.949 1.00 10.31 C ATOM 601 CG PRO A 38 -5.761 2.235 -7.988 1.00 10.81 C ATOM 602 CD PRO A 38 -7.235 2.139 -7.937 1.00 12.00 C ATOM 0 HA PRO A 38 -6.084 2.433 -5.041 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -5.579 4.320 -7.377 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.437 3.252 -6.586 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.407 2.513 -8.981 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.284 1.289 -7.733 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -7.705 2.824 -8.643 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.580 1.136 -8.188 1.00 12.00 H new ATOM 610 N ASP A 39 -7.688 5.164 -5.342 1.00 11.20 N ATOM 611 CA ASP A 39 -8.083 6.341 -4.450 1.00 14.96 C ATOM 612 C ASP A 39 -9.193 6.037 -3.516 1.00 13.99 C ATOM 613 O ASP A 39 -9.722 6.918 -2.805 1.00 13.75 O ATOM 614 CB ASP A 39 -8.521 7.524 -5.405 1.00 24.16 C ATOM 615 CG ASP A 39 -7.384 7.964 -6.264 1.00 31.06 C ATOM 616 OD1 ASP A 39 -6.352 8.462 -5.716 1.00 35.55 O ATOM 617 OD2 ASP A 39 -7.506 7.881 -7.507 1.00 34.22 O ATOM 0 H ASP A 39 -8.199 5.113 -6.223 1.00 11.20 H new ATOM 0 HA ASP A 39 -7.225 6.595 -3.827 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -9.352 7.202 -6.032 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -8.878 8.364 -4.809 1.00 24.16 H new ATOM 622 N GLN A 40 -9.661 4.763 -3.507 1.00 11.60 N ATOM 623 CA GLN A 40 -10.468 4.255 -2.450 1.00 10.76 C ATOM 624 C GLN A 40 -9.685 3.396 -1.472 1.00 8.01 C ATOM 625 O GLN A 40 -10.243 2.946 -0.473 1.00 8.96 O ATOM 626 CB GLN A 40 -11.627 3.474 -2.985 1.00 11.14 C ATOM 627 CG GLN A 40 -12.549 4.563 -3.560 1.00 14.85 C ATOM 628 CD GLN A 40 -13.487 3.931 -4.609 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.304 4.176 -5.797 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.528 3.178 -4.183 1.00 18.16 N ATOM 0 H GLN A 40 -9.471 4.087 -4.247 1.00 11.60 H new ATOM 0 HA GLN A 40 -10.835 5.126 -1.906 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.315 2.765 -3.751 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -12.122 2.900 -2.202 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.133 5.021 -2.762 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -11.955 5.356 -4.016 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.650 2.994 -3.187 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.190 2.795 -4.858 1.00 18.16 H new ATOM 639 N GLN A 41 -8.364 3.239 -1.680 1.00 6.52 N ATOM 640 CA GLN A 41 -7.450 2.616 -0.719 1.00 3.87 C ATOM 641 C GLN A 41 -6.720 3.690 0.182 1.00 4.79 C ATOM 642 O GLN A 41 -6.391 4.827 -0.263 1.00 6.34 O ATOM 643 CB GLN A 41 -6.336 1.787 -1.479 1.00 4.20 C ATOM 644 CG GLN A 41 -6.897 0.501 -2.018 1.00 3.20 C ATOM 645 CD GLN A 41 -5.774 -0.126 -2.846 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.699 -0.375 -2.347 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.056 -0.555 -4.088 1.00 7.13 N ATOM 0 H GLN A 41 -7.900 3.548 -2.535 1.00 6.52 H new ATOM 0 HA GLN A 41 -8.055 1.967 -0.087 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.929 2.382 -2.297 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.511 1.572 -0.800 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.204 -0.162 -1.209 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.779 0.685 -2.631 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -6.962 -0.344 -4.507 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.364 -1.091 -4.612 1.00 7.13 H new ATOM 656 N ARG A 42 -6.431 3.469 1.447 1.00 5.73 N ATOM 657 CA ARG A 42 -5.545 4.227 2.257 1.00 6.97 C ATOM 658 C ARG A 42 -4.497 3.247 2.792 1.00 7.15 C ATOM 659 O ARG A 42 -4.858 2.098 3.081 1.00 7.33 O ATOM 660 CB ARG A 42 -6.396 4.832 3.475 1.00 13.23 C ATOM 661 CG ARG A 42 -5.535 5.632 4.461 1.00 21.27 C ATOM 662 CD ARG A 42 -6.292 5.856 5.778 1.00 26.14 C ATOM 663 NE ARG A 42 -7.367 6.831 5.525 1.00 32.26 N ATOM 664 CZ ARG A 42 -8.631 6.534 5.774 1.00 34.32 C ATOM 665 NH1 ARG A 42 -8.975 5.602 6.616 1.00 35.30 N ATOM 666 NH2 ARG A 42 -9.582 7.122 5.092 1.00 36.39 N ATOM 0 H ARG A 42 -6.849 2.693 1.960 1.00 5.73 H new ATOM 0 HA ARG A 42 -5.066 5.038 1.709 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -7.181 5.476 3.079 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -6.889 4.019 4.007 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -4.605 5.099 4.656 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -5.266 6.593 4.022 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -6.708 4.917 6.143 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -5.615 6.226 6.548 1.00 26.14 H new ATOM 0 HE ARG A 42 -7.132 7.751 5.151 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -8.258 5.072 7.111 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -9.962 5.403 6.781 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -9.346 7.805 4.373 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -10.559 6.896 5.280 1.00 36.39 H new ATOM 680 N LEU A 43 -3.228 3.661 2.824 1.00 4.65 N ATOM 681 CA LEU A 43 -2.107 2.818 3.103 1.00 3.51 C ATOM 682 C LEU A 43 -1.230 3.408 4.159 1.00 5.56 C ATOM 683 O LEU A 43 -0.880 4.583 4.179 1.00 4.19 O ATOM 684 CB LEU A 43 -1.061 2.660 1.915 1.00 3.74 C ATOM 685 CG LEU A 43 -1.604 1.759 0.806 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.660 1.726 -0.391 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.863 0.363 1.314 1.00 6.41 C ATOM 0 H LEU A 43 -2.964 4.630 2.647 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.597 1.877 3.353 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.824 3.642 1.504 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.131 2.243 2.301 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.553 2.182 0.478 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.074 1.077 -1.163 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.542 2.734 -0.789 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.311 1.344 -0.078 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.249 -0.254 0.502 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -0.933 -0.067 1.686 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.595 0.399 2.121 1.00 6.41 H new ATOM 699 N ILE A 44 -0.872 2.550 5.122 1.00 4.58 N ATOM 700 CA ILE A 44 -0.229 3.008 6.353 1.00 5.55 C ATOM 701 C ILE A 44 1.042 2.218 6.666 1.00 5.46 C ATOM 702 O ILE A 44 1.019 0.991 6.767 1.00 6.04 O ATOM 703 CB ILE A 44 -1.142 2.972 7.591 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.584 3.569 7.260 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.544 3.708 8.745 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.563 3.535 8.367 1.00 13.90 C ATOM 0 H ILE A 44 -1.017 1.542 5.071 1.00 4.58 H new ATOM 0 HA ILE A 44 0.017 4.050 6.148 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.248 1.924 7.873 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.463 4.603 6.938 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -2.999 3.019 6.416 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.220 3.658 9.598 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.410 3.253 9.011 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.385 4.750 8.469 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.507 3.965 8.031 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -3.725 2.503 8.678 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -3.180 4.112 9.209 1.00 13.90 H new ATOM 718 N PHE A 45 2.122 2.976 6.892 1.00 6.75 N ATOM 719 CA PHE A 45 3.366 2.363 7.396 1.00 4.70 C ATOM 720 C PHE A 45 4.137 3.422 8.206 1.00 6.34 C ATOM 721 O PHE A 45 4.078 4.631 7.989 1.00 5.45 O ATOM 722 CB PHE A 45 4.269 1.686 6.310 1.00 5.51 C ATOM 723 CG PHE A 45 5.427 0.944 6.842 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.355 -0.363 7.331 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.631 1.627 6.850 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.474 -1.098 7.712 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.751 0.948 7.311 1.00 6.64 C ATOM 728 CZ PHE A 45 7.675 -0.411 7.698 1.00 6.84 C ATOM 0 H PHE A 45 2.166 3.984 6.741 1.00 6.75 H new ATOM 0 HA PHE A 45 3.074 1.526 8.031 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.656 1.002 5.723 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.631 2.455 5.628 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.383 -0.826 7.418 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.697 2.650 6.510 1.00 5.87 H new ATOM 0 HE1 PHE A 45 6.409 -2.137 8.000 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.696 1.466 7.375 1.00 6.64 H new ATOM 0 HZ PHE A 45 8.578 -0.926 7.990 1.00 6.84 H new ATOM 738 N ALA A 46 4.728 2.879 9.274 1.00 6.53 N ATOM 739 CA ALA A 46 5.379 3.667 10.295 1.00 7.15 C ATOM 740 C ALA A 46 4.539 4.811 10.854 1.00 9.00 C ATOM 741 O ALA A 46 5.079 5.864 11.226 1.00 11.15 O ATOM 742 CB ALA A 46 6.741 4.187 9.740 1.00 8.99 C ATOM 0 H ALA A 46 4.762 1.874 9.445 1.00 6.53 H new ATOM 0 HA ALA A 46 5.536 3.007 11.148 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.241 4.783 10.503 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.372 3.340 9.471 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.563 4.802 8.858 1.00 8.99 H new ATOM 748 N GLY A 47 3.233 4.535 11.131 1.00 9.35 N ATOM 749 CA GLY A 47 2.325 5.542 11.694 1.00 11.68 C ATOM 750 C GLY A 47 1.816 6.663 10.839 1.00 11.14 C ATOM 751 O GLY A 47 1.078 7.566 11.266 1.00 13.93 O ATOM 0 H GLY A 47 2.800 3.625 10.970 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.455 5.012 12.082 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.831 5.992 12.548 1.00 11.68 H new ATOM 755 N LYS A 48 2.111 6.618 9.512 1.00 10.47 N ATOM 756 CA LYS A 48 1.875 7.723 8.652 1.00 8.82 C ATOM 757 C LYS A 48 1.187 7.127 7.463 1.00 7.68 C ATOM 758 O LYS A 48 1.403 6.007 7.060 1.00 6.47 O ATOM 759 CB LYS A 48 3.281 8.350 8.368 1.00 9.74 C ATOM 760 CG LYS A 48 3.819 9.139 9.598 1.00 14.14 C ATOM 761 CD LYS A 48 5.087 9.966 9.347 1.00 16.32 C ATOM 762 CE LYS A 48 6.299 9.096 9.272 1.00 20.04 C ATOM 763 NZ LYS A 48 6.580 8.347 10.544 1.00 23.92 N ATOM 0 H LYS A 48 2.515 5.804 9.048 1.00 10.47 H new ATOM 0 HA LYS A 48 1.248 8.528 9.036 1.00 8.82 H new ATOM 0 HB2 LYS A 48 3.985 7.560 8.106 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.215 9.017 7.508 1.00 9.74 H new ATOM 0 HG2 LYS A 48 3.034 9.808 9.951 1.00 14.14 H new ATOM 0 HG3 LYS A 48 4.021 8.431 10.402 1.00 14.14 H new ATOM 0 HD2 LYS A 48 4.980 10.525 8.417 1.00 16.32 H new ATOM 0 HD3 LYS A 48 5.211 10.697 10.146 1.00 16.32 H new ATOM 0 HE2 LYS A 48 6.173 8.381 8.459 1.00 20.04 H new ATOM 0 HE3 LYS A 48 7.164 9.712 9.024 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 7.575 8.044 10.556 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 6.397 8.966 11.359 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 5.963 7.512 10.599 1.00 23.92 H new ATOM 777 N GLN A 49 0.181 7.860 6.947 1.00 8.89 N ATOM 778 CA GLN A 49 -0.459 7.482 5.725 1.00 7.18 C ATOM 779 C GLN A 49 0.480 7.882 4.547 1.00 8.23 C ATOM 780 O GLN A 49 1.048 9.011 4.539 1.00 9.70 O ATOM 781 CB GLN A 49 -1.846 8.155 5.584 1.00 11.67 C ATOM 782 CG GLN A 49 -2.825 7.629 6.659 1.00 15.82 C ATOM 783 CD GLN A 49 -3.899 8.695 6.749 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.972 8.577 6.175 1.00 23.23 O ATOM 785 NE2 GLN A 49 -3.534 9.841 7.441 1.00 20.67 N ATOM 0 H GLN A 49 -0.187 8.710 7.374 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.632 6.406 5.717 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.742 9.236 5.679 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -2.250 7.960 4.591 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -3.246 6.665 6.375 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.324 7.488 7.617 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -2.626 9.890 7.904 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -4.173 10.634 7.487 1.00 20.67 H new ATOM 794 N LEU A 50 0.717 6.993 3.581 1.00 6.51 N ATOM 795 CA LEU A 50 1.703 7.202 2.470 1.00 7.41 C ATOM 796 C LEU A 50 0.995 7.818 1.298 1.00 8.27 C ATOM 797 O LEU A 50 -0.166 7.709 1.061 1.00 8.34 O ATOM 798 CB LEU A 50 2.313 5.866 1.910 1.00 7.13 C ATOM 799 CG LEU A 50 2.646 4.870 3.053 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.936 3.461 2.547 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.841 5.447 3.964 1.00 9.11 C ATOM 0 H LEU A 50 0.237 6.095 3.529 1.00 6.51 H new ATOM 0 HA LEU A 50 2.494 7.821 2.893 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.608 5.405 1.218 1.00 7.13 H new ATOM 0 HB3 LEU A 50 3.218 6.087 1.344 1.00 7.13 H new ATOM 0 HG LEU A 50 1.756 4.776 3.675 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.162 2.810 3.392 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.064 3.078 2.017 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.790 3.486 1.870 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.065 4.739 4.762 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.729 5.593 3.349 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.540 6.400 4.399 1.00 9.11 H new ATOM 813 N GLU A 51 1.786 8.488 0.419 1.00 9.43 N ATOM 814 CA GLU A 51 1.358 9.316 -0.637 1.00 11.90 C ATOM 815 C GLU A 51 1.726 8.744 -1.979 1.00 11.49 C ATOM 816 O GLU A 51 2.824 8.253 -2.233 1.00 9.88 O ATOM 817 CB GLU A 51 1.957 10.764 -0.455 1.00 16.56 C ATOM 818 CG GLU A 51 1.100 11.811 -1.231 1.00 26.06 C ATOM 819 CD GLU A 51 1.879 13.090 -1.371 1.00 29.86 C ATOM 820 OE1 GLU A 51 2.772 13.117 -2.262 1.00 33.44 O ATOM 821 OE2 GLU A 51 1.764 14.033 -0.551 1.00 32.13 O ATOM 0 H GLU A 51 2.803 8.431 0.471 1.00 9.43 H new ATOM 0 HA GLU A 51 0.270 9.375 -0.605 1.00 11.90 H new ATOM 0 HB2 GLU A 51 1.986 11.022 0.604 1.00 16.56 H new ATOM 0 HB3 GLU A 51 2.985 10.787 -0.817 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.836 11.424 -2.215 1.00 26.06 H new ATOM 0 HG3 GLU A 51 0.166 11.997 -0.701 1.00 26.06 H new ATOM 828 N ASP A 52 0.761 8.881 -2.913 1.00 12.71 N ATOM 829 CA ASP A 52 0.682 8.120 -4.203 1.00 16.56 C ATOM 830 C ASP A 52 1.900 8.018 -5.118 1.00 15.83 C ATOM 831 O ASP A 52 2.295 6.947 -5.590 1.00 17.21 O ATOM 832 CB ASP A 52 -0.504 8.661 -5.093 1.00 21.05 C ATOM 833 CG ASP A 52 -1.675 9.014 -4.154 1.00 25.12 C ATOM 834 OD1 ASP A 52 -1.629 10.070 -3.458 1.00 28.37 O ATOM 835 OD2 ASP A 52 -2.656 8.275 -4.137 1.00 25.82 O ATOM 0 H ASP A 52 -0.011 9.538 -2.799 1.00 12.71 H new ATOM 0 HA ASP A 52 0.554 7.110 -3.812 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.189 9.539 -5.657 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.810 7.908 -5.820 1.00 21.05 H new ATOM 840 N GLY A 53 2.577 9.146 -5.398 1.00 15.00 N ATOM 841 CA GLY A 53 3.610 9.297 -6.377 1.00 11.77 C ATOM 842 C GLY A 53 4.985 9.093 -5.840 1.00 11.10 C ATOM 843 O GLY A 53 5.907 9.145 -6.631 1.00 11.25 O ATOM 0 H GLY A 53 2.388 10.017 -4.903 1.00 15.00 H new ATOM 0 HA2 GLY A 53 3.437 8.587 -7.186 1.00 11.77 H new ATOM 0 HA3 GLY A 53 3.544 10.295 -6.810 1.00 11.77 H new ATOM 847 N ARG A 54 5.066 8.843 -4.495 1.00 8.53 N ATOM 848 CA ARG A 54 6.313 8.662 -3.759 1.00 9.05 C ATOM 849 C ARG A 54 6.702 7.176 -3.704 1.00 8.96 C ATOM 850 O ARG A 54 5.861 6.313 -3.948 1.00 11.60 O ATOM 851 CB ARG A 54 6.333 9.296 -2.386 1.00 7.97 C ATOM 852 CG ARG A 54 5.564 10.666 -2.307 1.00 9.62 C ATOM 853 CD ARG A 54 6.153 11.631 -1.327 1.00 12.20 C ATOM 854 NE ARG A 54 5.245 12.817 -1.275 1.00 18.23 N ATOM 855 CZ ARG A 54 5.541 13.979 -0.698 1.00 22.08 C ATOM 856 NH1 ARG A 54 6.724 14.306 -0.236 1.00 25.50 N ATOM 857 NH2 ARG A 54 4.500 14.814 -0.477 1.00 23.38 N ATOM 0 H ARG A 54 4.239 8.765 -3.903 1.00 8.53 H new ATOM 0 HA ARG A 54 7.070 9.207 -4.324 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.894 8.602 -1.669 1.00 7.97 H new ATOM 0 HB3 ARG A 54 7.368 9.453 -2.084 1.00 7.97 H new ATOM 0 HG2 ARG A 54 5.556 11.125 -3.295 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.526 10.475 -2.036 1.00 9.62 H new ATOM 0 HD2 ARG A 54 6.244 11.172 -0.342 1.00 12.20 H new ATOM 0 HD3 ARG A 54 7.156 11.927 -1.634 1.00 12.20 H new ATOM 0 HE ARG A 54 4.329 12.729 -1.715 1.00 18.23 H new ATOM 0 HH11 ARG A 54 7.499 13.647 -0.306 1.00 25.50 H new ATOM 0 HH12 ARG A 54 6.869 15.220 0.194 1.00 25.50 H new ATOM 0 HH21 ARG A 54 3.557 14.537 -0.749 1.00 23.38 H new ATOM 0 HH22 ARG A 54 4.658 15.721 -0.038 1.00 23.38 H new ATOM 871 N THR A 55 8.037 6.908 -3.474 1.00 9.05 N ATOM 872 CA THR A 55 8.597 5.584 -3.705 1.00 9.03 C ATOM 873 C THR A 55 8.947 4.786 -2.483 1.00 8.15 C ATOM 874 O THR A 55 9.253 5.373 -1.449 1.00 5.91 O ATOM 875 CB THR A 55 9.752 5.505 -4.665 1.00 11.15 C ATOM 876 OG1 THR A 55 10.871 6.261 -4.210 1.00 11.95 O ATOM 877 CG2 THR A 55 9.395 6.017 -6.056 1.00 11.71 C ATOM 0 H THR A 55 8.708 7.598 -3.136 1.00 9.05 H new ATOM 0 HA THR A 55 7.728 5.126 -4.177 1.00 9.03 H new ATOM 0 HB THR A 55 10.002 4.445 -4.717 1.00 11.15 H new ATOM 0 HG1 THR A 55 11.623 5.658 -4.033 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.265 5.937 -6.708 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.579 5.421 -6.465 1.00 11.71 H new ATOM 0 HG23 THR A 55 9.085 7.060 -5.991 1.00 11.71 H new ATOM 885 N LEU A 56 9.064 3.439 -2.535 1.00 6.91 N ATOM 886 CA LEU A 56 9.409 2.668 -1.342 1.00 8.29 C ATOM 887 C LEU A 56 10.782 3.024 -0.796 1.00 8.05 C ATOM 888 O LEU A 56 10.914 3.266 0.388 1.00 10.17 O ATOM 889 CB LEU A 56 9.313 1.149 -1.755 1.00 6.60 C ATOM 890 CG LEU A 56 7.908 0.716 -2.209 1.00 7.73 C ATOM 891 CD1 LEU A 56 8.071 -0.678 -2.858 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.783 0.583 -1.184 1.00 8.64 C ATOM 0 H LEU A 56 8.926 2.882 -3.378 1.00 6.91 H new ATOM 0 HA LEU A 56 8.722 2.896 -0.527 1.00 8.29 H new ATOM 0 HB2 LEU A 56 10.021 0.956 -2.561 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.617 0.532 -0.909 1.00 6.60 H new ATOM 0 HG LEU A 56 7.580 1.539 -2.844 1.00 7.73 H new ATOM 0 HD11 LEU A 56 7.100 -1.036 -3.200 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.751 -0.607 -3.707 1.00 9.85 H new ATOM 0 HD13 LEU A 56 8.477 -1.375 -2.125 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.868 0.269 -1.687 1.00 8.64 H new ATOM 0 HD22 LEU A 56 7.059 -0.160 -0.435 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.618 1.545 -0.698 1.00 8.64 H new ATOM 904 N SER A 57 11.808 3.256 -1.696 1.00 8.92 N ATOM 905 CA SER A 57 13.118 3.728 -1.387 1.00 9.00 C ATOM 906 C SER A 57 13.129 5.060 -0.702 1.00 9.44 C ATOM 907 O SER A 57 13.914 5.283 0.197 1.00 10.91 O ATOM 908 CB SER A 57 13.977 3.847 -2.630 1.00 10.32 C ATOM 909 OG SER A 57 13.345 4.694 -3.584 1.00 13.59 O ATOM 0 H SER A 57 11.685 3.095 -2.696 1.00 8.92 H new ATOM 0 HA SER A 57 13.523 2.979 -0.706 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.956 4.249 -2.368 1.00 10.32 H new ATOM 0 HB3 SER A 57 14.143 2.860 -3.062 1.00 10.32 H new ATOM 0 HG SER A 57 13.909 4.765 -4.382 1.00 13.59 H new ATOM 915 N ASP A 58 12.247 5.962 -1.131 1.00 9.11 N ATOM 916 CA ASP A 58 12.056 7.291 -0.562 1.00 7.91 C ATOM 917 C ASP A 58 11.377 7.317 0.803 1.00 9.12 C ATOM 918 O ASP A 58 11.537 8.258 1.582 1.00 8.61 O ATOM 919 CB ASP A 58 11.352 8.215 -1.563 1.00 8.41 C ATOM 920 CG ASP A 58 11.643 9.666 -1.203 1.00 11.50 C ATOM 921 OD1 ASP A 58 12.815 10.088 -1.116 1.00 11.70 O ATOM 922 OD2 ASP A 58 10.701 10.403 -0.934 1.00 10.05 O ATOM 0 H ASP A 58 11.622 5.777 -1.916 1.00 9.11 H new ATOM 0 HA ASP A 58 13.060 7.670 -0.370 1.00 7.91 H new ATOM 0 HB2 ASP A 58 11.697 8.004 -2.575 1.00 8.41 H new ATOM 0 HB3 ASP A 58 10.277 8.034 -1.549 1.00 8.41 H new ATOM 927 N TYR A 59 10.647 6.218 1.185 1.00 7.97 N ATOM 928 CA TYR A 59 10.112 6.107 2.482 1.00 8.45 C ATOM 929 C TYR A 59 10.949 5.188 3.323 1.00 10.98 C ATOM 930 O TYR A 59 10.635 4.778 4.410 1.00 12.95 O ATOM 931 CB TYR A 59 8.745 5.384 2.546 1.00 7.94 C ATOM 932 CG TYR A 59 7.681 6.269 1.973 1.00 6.91 C ATOM 933 CD1 TYR A 59 7.310 7.299 2.849 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.977 6.074 0.747 1.00 6.98 C ATOM 935 CE1 TYR A 59 6.167 8.031 2.608 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.835 6.897 0.496 1.00 6.52 C ATOM 937 CZ TYR A 59 5.476 7.903 1.394 1.00 6.76 C ATOM 938 OH TYR A 59 4.660 9.044 1.021 1.00 7.63 O ATOM 0 H TYR A 59 10.445 5.426 0.575 1.00 7.97 H new ATOM 0 HA TYR A 59 10.055 7.144 2.813 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.791 4.447 1.990 1.00 7.94 H new ATOM 0 HB3 TYR A 59 8.504 5.131 3.578 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.920 7.519 3.713 1.00 4.59 H new ATOM 0 HD2 TYR A 59 7.296 5.330 0.033 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.799 8.711 3.362 1.00 5.39 H new ATOM 0 HE2 TYR A 59 5.246 6.739 -0.395 1.00 6.52 H new ATOM 0 HH TYR A 59 4.613 9.108 0.044 1.00 7.63 H new ATOM 948 N ASN A 60 12.081 4.773 2.809 1.00 12.38 N ATOM 949 CA ASN A 60 13.146 3.992 3.441 1.00 13.94 C ATOM 950 C ASN A 60 12.765 2.536 3.739 1.00 14.16 C ATOM 951 O ASN A 60 13.294 1.853 4.643 1.00 14.26 O ATOM 952 CB ASN A 60 13.837 4.661 4.652 1.00 19.23 C ATOM 953 CG ASN A 60 14.376 5.993 4.209 1.00 22.65 C ATOM 954 OD1 ASN A 60 15.384 5.962 3.507 1.00 25.45 O ATOM 955 ND2 ASN A 60 13.749 7.107 4.652 1.00 24.09 N ATOM 0 H ASN A 60 12.314 4.990 1.840 1.00 12.38 H new ATOM 0 HA ASN A 60 13.904 3.968 2.659 1.00 13.94 H new ATOM 0 HB2 ASN A 60 13.128 4.791 5.470 1.00 19.23 H new ATOM 0 HB3 ASN A 60 14.643 4.030 5.026 1.00 19.23 H new ATOM 0 HD21 ASN A 60 14.111 8.028 4.405 1.00 24.09 H new ATOM 0 HD22 ASN A 60 12.914 7.026 5.233 1.00 24.09 H new ATOM 962 N ILE A 61 11.867 1.965 2.921 1.00 11.08 N ATOM 963 CA ILE A 61 11.291 0.667 3.075 1.00 11.78 C ATOM 964 C ILE A 61 12.214 -0.376 2.442 1.00 13.74 C ATOM 965 O ILE A 61 12.707 -0.192 1.353 1.00 14.60 O ATOM 966 CB ILE A 61 9.891 0.674 2.431 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.927 1.618 3.261 1.00 11.56 C ATOM 968 CG2 ILE A 61 9.264 -0.727 2.378 1.00 13.29 C ATOM 969 CD1 ILE A 61 7.544 1.952 2.645 1.00 11.42 C ATOM 0 H ILE A 61 11.518 2.446 2.092 1.00 11.08 H new ATOM 0 HA ILE A 61 11.181 0.408 4.128 1.00 11.78 H new ATOM 0 HB ILE A 61 10.013 1.035 1.410 1.00 11.80 H new ATOM 0 HG12 ILE A 61 8.759 1.155 4.233 1.00 11.56 H new ATOM 0 HG13 ILE A 61 9.450 2.557 3.441 1.00 11.56 H new ATOM 0 HG21 ILE A 61 8.279 -0.667 1.916 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.901 -1.389 1.791 1.00 13.29 H new ATOM 0 HG23 ILE A 61 9.167 -1.121 3.390 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.993 2.606 3.321 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.684 2.455 1.688 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.982 1.031 2.492 1.00 11.42 H new ATOM 981 N GLN A 62 12.297 -1.521 3.161 1.00 13.97 N ATOM 982 CA GLN A 62 13.060 -2.654 2.696 1.00 15.52 C ATOM 983 C GLN A 62 12.182 -3.896 2.673 1.00 13.94 C ATOM 984 O GLN A 62 10.953 -3.876 2.878 1.00 12.15 O ATOM 985 CB GLN A 62 14.203 -2.910 3.655 1.00 19.53 C ATOM 986 CG GLN A 62 13.765 -3.081 5.101 1.00 26.38 C ATOM 987 CD GLN A 62 14.959 -2.906 6.103 1.00 30.61 C ATOM 988 OE1 GLN A 62 15.521 -1.809 6.162 1.00 33.23 O ATOM 989 NE2 GLN A 62 15.369 -3.959 6.791 1.00 32.71 N ATOM 0 H GLN A 62 11.838 -1.663 4.061 1.00 13.97 H new ATOM 0 HA GLN A 62 13.434 -2.441 1.695 1.00 15.52 H new ATOM 0 HB2 GLN A 62 14.737 -3.806 3.338 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.908 -2.081 3.594 1.00 19.53 H new ATOM 0 HG2 GLN A 62 12.988 -2.353 5.333 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.324 -4.069 5.232 1.00 26.38 H new ATOM 0 HE21 GLN A 62 14.872 -4.846 6.710 1.00 32.71 H new ATOM 0 HE22 GLN A 62 16.182 -3.884 7.402 1.00 32.71 H new ATOM 998 N LYS A 63 12.839 -5.012 2.250 1.00 11.73 N ATOM 999 CA LYS A 63 12.177 -6.296 2.148 1.00 11.97 C ATOM 1000 C LYS A 63 11.529 -6.847 3.432 1.00 10.41 C ATOM 1001 O LYS A 63 12.049 -6.635 4.524 1.00 9.59 O ATOM 1002 CB LYS A 63 13.110 -7.322 1.480 1.00 13.73 C ATOM 1003 CG LYS A 63 14.204 -7.827 2.377 1.00 16.98 C ATOM 1004 CD LYS A 63 15.223 -8.653 1.609 1.00 20.19 C ATOM 1005 CE LYS A 63 16.193 -9.394 2.502 1.00 23.42 C ATOM 1006 NZ LYS A 63 16.975 -10.310 1.627 1.00 25.97 N ATOM 0 H LYS A 63 13.823 -5.024 1.980 1.00 11.73 H new ATOM 0 HA LYS A 63 11.310 -6.110 1.514 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.516 -8.169 1.137 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.559 -6.868 0.596 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.704 -6.983 2.853 1.00 16.98 H new ATOM 0 HG3 LYS A 63 13.771 -8.432 3.174 1.00 16.98 H new ATOM 0 HD2 LYS A 63 14.697 -9.372 0.981 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.783 -7.997 0.942 1.00 20.19 H new ATOM 0 HE2 LYS A 63 16.853 -8.696 3.018 1.00 23.42 H new ATOM 0 HE3 LYS A 63 15.660 -9.955 3.269 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 17.658 -10.842 2.204 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 16.329 -10.974 1.154 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 17.485 -9.755 0.911 1.00 25.97 H new ATOM 1020 N GLU A 64 10.389 -7.523 3.213 1.00 10.04 N ATOM 1021 CA GLU A 64 9.656 -8.314 4.186 1.00 10.94 C ATOM 1022 C GLU A 64 8.947 -7.488 5.286 1.00 9.74 C ATOM 1023 O GLU A 64 8.351 -7.989 6.275 1.00 9.42 O ATOM 1024 CB GLU A 64 10.549 -9.351 4.872 1.00 18.31 C ATOM 1025 CG GLU A 64 11.083 -10.407 3.940 1.00 24.16 C ATOM 1026 CD GLU A 64 11.866 -11.530 4.565 1.00 29.00 C ATOM 1027 OE1 GLU A 64 11.258 -12.485 5.153 1.00 31.72 O ATOM 1028 OE2 GLU A 64 13.127 -11.587 4.436 1.00 32.61 O ATOM 0 H GLU A 64 9.938 -7.525 2.298 1.00 10.04 H new ATOM 0 HA GLU A 64 8.887 -8.804 3.589 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.388 -8.839 5.344 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.982 -9.835 5.668 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.242 -10.840 3.399 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.719 -9.919 3.202 1.00 24.16 H new ATOM 1035 N SER A 65 8.884 -6.134 5.111 1.00 6.85 N ATOM 1036 CA SER A 65 7.993 -5.161 5.733 1.00 6.90 C ATOM 1037 C SER A 65 6.521 -5.489 5.568 1.00 4.72 C ATOM 1038 O SER A 65 6.086 -5.871 4.508 1.00 3.91 O ATOM 1039 CB SER A 65 8.155 -3.795 5.199 1.00 7.28 C ATOM 1040 OG SER A 65 9.476 -3.314 5.309 1.00 10.56 O ATOM 0 H SER A 65 9.526 -5.674 4.465 1.00 6.85 H new ATOM 0 HA SER A 65 8.285 -5.211 6.782 1.00 6.90 H new ATOM 0 HB2 SER A 65 7.856 -3.783 4.151 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.483 -3.121 5.730 1.00 7.28 H new ATOM 0 HG SER A 65 9.961 -3.497 4.477 1.00 10.56 H new ATOM 1046 N THR A 66 5.761 -5.341 6.679 1.00 4.48 N ATOM 1047 CA THR A 66 4.292 -5.410 6.631 1.00 3.80 C ATOM 1048 C THR A 66 3.867 -4.010 6.634 1.00 4.60 C ATOM 1049 O THR A 66 4.337 -3.173 7.350 1.00 5.33 O ATOM 1050 CB THR A 66 3.720 -6.026 7.842 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.091 -7.406 7.763 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.179 -6.045 7.874 1.00 3.40 C ATOM 0 H THR A 66 6.143 -5.175 7.610 1.00 4.48 H new ATOM 0 HA THR A 66 3.971 -5.998 5.771 1.00 3.80 H new ATOM 0 HB THR A 66 4.075 -5.463 8.705 1.00 2.85 H new ATOM 0 HG1 THR A 66 3.743 -7.884 8.545 1.00 2.15 H new ATOM 0 HG21 THR A 66 1.840 -6.515 8.797 1.00 3.40 H new ATOM 0 HG22 THR A 66 1.801 -5.024 7.826 1.00 3.40 H new ATOM 0 HG23 THR A 66 1.804 -6.610 7.021 1.00 3.40 H new ATOM 1060 N LEU A 67 2.924 -3.688 5.732 1.00 4.17 N ATOM 1061 CA LEU A 67 2.283 -2.428 5.499 1.00 3.85 C ATOM 1062 C LEU A 67 0.825 -2.722 5.683 1.00 3.80 C ATOM 1063 O LEU A 67 0.343 -3.828 5.792 1.00 5.54 O ATOM 1064 CB LEU A 67 2.568 -2.029 4.084 1.00 7.18 C ATOM 1065 CG LEU A 67 4.066 -1.518 3.806 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.897 -2.508 3.030 1.00 8.12 C ATOM 1067 CD2 LEU A 67 4.052 -0.110 3.160 1.00 11.66 C ATOM 0 H LEU A 67 2.570 -4.397 5.090 1.00 4.17 H new ATOM 0 HA LEU A 67 2.616 -1.624 6.155 1.00 3.85 H new ATOM 0 HB2 LEU A 67 2.366 -2.881 3.435 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.873 -1.239 3.799 1.00 7.18 H new ATOM 0 HG LEU A 67 4.563 -1.434 4.773 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.897 -2.102 2.876 1.00 8.12 H new ATOM 0 HD12 LEU A 67 4.966 -3.442 3.588 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.429 -2.697 2.064 1.00 8.12 H new ATOM 0 HD21 LEU A 67 5.076 0.218 2.980 1.00 11.66 H new ATOM 0 HD22 LEU A 67 3.512 -0.149 2.214 1.00 11.66 H new ATOM 0 HD23 LEU A 67 3.559 0.593 3.831 1.00 11.66 H new ATOM 1079 N HIS A 68 0.008 -1.680 5.924 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.400 -1.778 6.251 1.00 4.17 C ATOM 1081 C HIS A 68 -2.349 -1.096 5.320 1.00 5.32 C ATOM 1082 O HIS A 68 -2.061 -0.032 4.752 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.660 -1.151 7.666 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.738 -1.710 8.717 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.598 -1.288 8.835 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.886 -2.835 9.461 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.191 -2.157 9.663 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.329 -3.108 10.055 1.00 16.30 N ATOM 0 H HIS A 68 0.337 -0.715 5.891 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.598 -2.848 6.190 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.532 -0.070 7.611 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.694 -1.335 7.958 1.00 5.57 H new ATOM 0 HD1 HIS A 68 1.029 -0.482 8.381 1.00 13.74 H new ATOM 0 HD2 HIS A 68 -1.792 -3.413 9.569 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.224 -2.100 9.974 1.00 14.75 H new ATOM 1096 N LEU A 69 -3.482 -1.798 5.015 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.427 -1.407 4.026 1.00 3.97 C ATOM 1098 C LEU A 69 -5.767 -1.208 4.740 1.00 5.07 C ATOM 1099 O LEU A 69 -6.359 -2.026 5.435 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.538 -2.537 2.930 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.707 -2.431 1.911 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.637 -1.089 1.150 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.837 -3.707 1.086 1.00 9.96 C ATOM 0 H LEU A 69 -3.732 -2.668 5.486 1.00 5.29 H new ATOM 0 HA LEU A 69 -4.126 -0.486 3.527 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.603 -2.556 2.370 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.623 -3.496 3.442 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.669 -2.382 2.422 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.462 -1.030 0.440 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.709 -0.264 1.859 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.691 -1.024 0.613 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.663 -3.603 0.382 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.912 -3.881 0.536 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.029 -4.551 1.749 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.233 0.066 4.541 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.568 0.534 4.977 1.00 6.26 C ATOM 1117 C VAL A 70 -8.391 0.916 3.780 1.00 9.22 C ATOM 1118 O VAL A 70 -7.944 1.609 2.892 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.494 1.674 6.000 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -8.887 2.119 6.542 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.519 1.348 7.109 1.00 8.54 C ATOM 0 H VAL A 70 -5.685 0.788 4.073 1.00 4.29 H new ATOM 0 HA VAL A 70 -8.056 -0.293 5.492 1.00 6.26 H new ATOM 0 HB VAL A 70 -7.111 2.544 5.466 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -8.756 2.928 7.260 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -9.506 2.465 5.714 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -9.374 1.275 7.031 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.487 2.174 7.820 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -6.840 0.441 7.621 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -5.526 1.194 6.687 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.680 0.543 3.868 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.776 0.962 2.971 1.00 16.06 C ATOM 1133 C LEU A 71 -11.278 2.348 3.193 1.00 18.09 C ATOM 1134 O LEU A 71 -11.597 2.687 4.363 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.940 -0.084 2.913 1.00 17.10 C ATOM 1136 CG LEU A 71 -13.162 0.268 2.088 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -12.870 0.381 0.565 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -14.253 -0.809 2.212 1.00 19.57 C ATOM 0 H LEU A 71 -10.003 -0.089 4.601 1.00 12.71 H new ATOM 0 HA LEU A 71 -10.313 0.992 1.985 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.532 -1.018 2.527 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.269 -0.277 3.934 1.00 17.10 H new ATOM 0 HG LEU A 71 -13.481 1.232 2.485 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -13.789 0.635 0.036 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -12.126 1.159 0.394 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -12.490 -0.572 0.196 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -15.115 -0.525 1.608 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -13.863 -1.764 1.861 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -14.556 -0.902 3.255 1.00 19.57 H new ATOM 1150 N ARG A 72 -11.209 3.152 2.109 1.00 21.47 N ATOM 1151 CA ARG A 72 -11.635 4.529 2.110 1.00 25.83 C ATOM 1152 C ARG A 72 -12.825 4.765 1.232 1.00 27.74 C ATOM 1153 O ARG A 72 -12.817 4.421 0.044 1.00 30.65 O ATOM 1154 CB ARG A 72 -10.470 5.412 1.522 1.00 28.49 C ATOM 1155 CG ARG A 72 -10.569 6.933 1.595 1.00 31.79 C ATOM 1156 CD ARG A 72 -9.566 7.727 0.755 1.00 34.05 C ATOM 1157 NE ARG A 72 -9.894 9.172 0.854 1.00 35.08 N ATOM 1158 CZ ARG A 72 -9.510 10.042 -0.108 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -8.749 9.738 -1.139 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -9.883 11.302 -0.050 1.00 35.02 N ATOM 0 H ARG A 72 -10.848 2.839 1.208 1.00 21.47 H new ATOM 0 HA ARG A 72 -11.892 4.783 3.138 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -9.551 5.120 2.030 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -10.354 5.142 0.472 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -11.574 7.224 1.290 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -10.453 7.232 2.637 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -8.551 7.546 1.109 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -9.604 7.402 -0.285 1.00 34.05 H new ATOM 0 HE ARG A 72 -10.417 9.514 1.660 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -8.404 8.785 -1.255 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -8.505 10.455 -1.822 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -10.464 11.627 0.723 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -9.591 11.954 -0.778 1.00 35.02 H new ATOM 1174 N LEU A 73 -13.895 5.324 1.785 1.00 28.93 N ATOM 1175 CA LEU A 73 -15.081 5.797 1.051 1.00 30.76 C ATOM 1176 C LEU A 73 -14.698 6.912 0.083 1.00 32.18 C ATOM 1177 O LEU A 73 -13.847 7.720 0.449 1.00 32.31 O ATOM 1178 CB LEU A 73 -16.274 6.119 1.933 1.00 30.53 C ATOM 1179 CG LEU A 73 -16.776 4.907 2.774 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -17.661 5.363 3.873 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -17.242 3.693 1.977 1.00 29.11 C ATOM 0 H LEU A 73 -13.971 5.469 2.792 1.00 28.93 H new ATOM 0 HA LEU A 73 -15.445 4.961 0.453 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -16.007 6.932 2.608 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -17.091 6.479 1.307 1.00 30.53 H new ATOM 0 HG LEU A 73 -15.902 4.471 3.258 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -18.001 4.501 4.448 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -17.111 6.041 4.526 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -18.523 5.882 3.454 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -17.569 2.911 2.663 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -18.072 3.979 1.330 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -16.419 3.320 1.368 1.00 29.11 H new ATOM 1193 N ARG A 74 -15.281 6.923 -1.133 1.00 33.82 N ATOM 1194 CA ARG A 74 -14.967 7.876 -2.167 1.00 35.33 C ATOM 1195 C ARG A 74 -15.095 9.337 -1.847 1.00 36.22 C ATOM 1196 O ARG A 74 -16.163 9.798 -1.423 1.00 36.70 O ATOM 1197 CB ARG A 74 -15.781 7.459 -3.436 1.00 36.91 C ATOM 1198 CG ARG A 74 -15.611 8.370 -4.717 1.00 38.62 C ATOM 1199 CD ARG A 74 -16.556 7.911 -5.805 1.00 39.75 C ATOM 1200 NE ARG A 74 -15.994 6.732 -6.562 1.00 41.13 N ATOM 1201 CZ ARG A 74 -15.042 6.873 -7.522 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -14.475 8.030 -7.884 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -14.707 5.742 -8.175 1.00 41.93 N ATOM 0 H ARG A 74 -15.994 6.248 -1.409 1.00 33.82 H new ATOM 0 HA ARG A 74 -13.890 7.817 -2.323 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -15.499 6.440 -3.702 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -16.838 7.438 -3.171 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -15.813 9.411 -4.463 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -14.582 8.323 -5.073 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -17.515 7.639 -5.365 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -16.744 8.733 -6.496 1.00 39.75 H new ATOM 0 HE ARG A 74 -16.341 5.797 -6.346 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -14.752 8.899 -7.427 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -13.766 8.043 -8.617 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -15.161 4.861 -7.935 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -14.000 5.768 -8.909 1.00 41.93 H new ATOM 1217 N GLY A 75 -14.005 10.086 -2.146 1.00 36.31 N ATOM 1218 CA GLY A 75 -13.919 11.533 -2.158 1.00 36.07 C ATOM 1219 C GLY A 75 -13.759 12.126 -0.827 1.00 36.16 C ATOM 1220 O GLY A 75 -13.653 13.351 -0.707 1.00 36.26 O ATOM 0 H GLY A 75 -13.118 9.651 -2.398 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -13.078 11.833 -2.783 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -14.819 11.938 -2.620 1.00 36.07 H new ATOM 1224 N GLY A 76 -13.614 11.278 0.249 1.00 36.05 N ATOM 1225 CA GLY A 76 -13.410 11.828 1.553 1.00 36.19 C ATOM 1226 C GLY A 76 -12.071 11.443 2.115 1.00 36.20 C ATOM 1227 O GLY A 76 -11.831 10.277 2.499 1.00 0.00 O ATOM 1228 OXT GLY A 76 -11.176 12.308 2.105 1.00 0.00 O ATOM 0 H GLY A 76 -13.639 10.259 0.201 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -13.486 12.914 1.506 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -14.198 11.482 2.221 1.00 36.19 H new TER 1232 GLY A 76