USER MOD reduce.3.24.130724 H: found=0, std=0, add=467, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 466 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 51 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 55 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Set 2.1: A 6 TYR OH : rot 180:sc= -0.783 USER MOD Set 2.2: A 43 TYR OH : rot 151:sc= 0.253 USER MOD Set 3.1: A 12 GLN : amide:sc= -2 K(o=-5.2,f=-6.4!) USER MOD Set 3.2: A 35 GLN :FLIP amide:sc= -3.23! F(o=-5.7,f=-5.2!) USER MOD Single : A 1 ASP N :NH3+ -178:sc= 0.694 (180deg=0.662) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= -0.345 K(o=-0.35,f=-1.7!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ -116:sc= -0.0026 (180deg=-0.212) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 THR OG1 : rot -25:sc= 0.113! USER MOD Single : A 49 GLN : amide:sc= -0.0844 X(o=-0.084,f=-0.36) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 18.312 1.782 -5.193 1.00 2.80 N ATOM 2 CA ASP A 1 17.044 1.910 -5.968 1.00 2.11 C ATOM 3 C ASP A 1 15.838 1.530 -5.098 1.00 1.49 C ATOM 4 O ASP A 1 14.808 1.133 -5.601 1.00 1.53 O ATOM 5 CB ASP A 1 17.196 0.939 -7.147 1.00 2.62 C ATOM 6 CG ASP A 1 17.395 -0.490 -6.630 1.00 3.43 C ATOM 7 OD1 ASP A 1 18.350 -0.709 -5.903 1.00 3.98 O ATOM 8 OD2 ASP A 1 16.591 -1.341 -6.974 1.00 3.88 O ATOM 0 H1 ASP A 1 19.113 2.076 -5.787 1.00 2.80 H new ATOM 0 H2 ASP A 1 18.266 2.389 -4.349 1.00 2.80 H new ATOM 0 H3 ASP A 1 18.442 0.792 -4.901 1.00 2.80 H new ATOM 0 HA ASP A 1 16.871 2.932 -6.305 1.00 2.11 H new ATOM 0 HB2 ASP A 1 16.311 0.984 -7.782 1.00 2.62 H new ATOM 0 HB3 ASP A 1 18.046 1.233 -7.763 1.00 2.62 H new ATOM 14 N SER A 2 15.962 1.649 -3.800 1.00 1.24 N ATOM 15 CA SER A 2 14.822 1.296 -2.895 1.00 1.03 C ATOM 16 C SER A 2 13.676 2.313 -3.022 1.00 0.84 C ATOM 17 O SER A 2 12.575 2.068 -2.564 1.00 0.76 O ATOM 18 CB SER A 2 15.406 1.327 -1.482 1.00 1.50 C ATOM 19 OG SER A 2 16.373 0.293 -1.351 1.00 1.95 O ATOM 0 H SER A 2 16.804 1.976 -3.326 1.00 1.24 H new ATOM 0 HA SER A 2 14.400 0.323 -3.147 1.00 1.03 H new ATOM 0 HB2 SER A 2 15.864 2.296 -1.287 1.00 1.50 H new ATOM 0 HB3 SER A 2 14.613 1.195 -0.745 1.00 1.50 H new ATOM 0 HG SER A 2 16.751 0.311 -0.447 1.00 1.95 H new ATOM 25 N LEU A 3 13.924 3.453 -3.624 1.00 0.82 N ATOM 26 CA LEU A 3 12.845 4.486 -3.760 1.00 0.75 C ATOM 27 C LEU A 3 11.675 3.940 -4.577 1.00 0.60 C ATOM 28 O LEU A 3 10.523 4.151 -4.249 1.00 0.55 O ATOM 29 CB LEU A 3 13.498 5.653 -4.501 1.00 0.85 C ATOM 30 CG LEU A 3 12.619 6.900 -4.375 1.00 1.06 C ATOM 31 CD1 LEU A 3 13.460 8.149 -4.646 1.00 1.23 C ATOM 32 CD2 LEU A 3 11.478 6.828 -5.393 1.00 1.69 C ATOM 0 H LEU A 3 14.825 3.713 -4.026 1.00 0.82 H new ATOM 0 HA LEU A 3 12.447 4.782 -2.789 1.00 0.75 H new ATOM 0 HB2 LEU A 3 14.487 5.850 -4.089 1.00 0.85 H new ATOM 0 HB3 LEU A 3 13.636 5.398 -5.552 1.00 0.85 H new ATOM 0 HG LEU A 3 12.206 6.949 -3.367 1.00 1.06 H new ATOM 0 HD11 LEU A 3 12.833 9.036 -4.556 1.00 1.23 H new ATOM 0 HD12 LEU A 3 14.273 8.204 -3.922 1.00 1.23 H new ATOM 0 HD13 LEU A 3 13.874 8.098 -5.653 1.00 1.23 H new ATOM 0 HD21 LEU A 3 10.853 7.716 -5.302 1.00 1.69 H new ATOM 0 HD22 LEU A 3 11.892 6.777 -6.400 1.00 1.69 H new ATOM 0 HD23 LEU A 3 10.876 5.940 -5.202 1.00 1.69 H new ATOM 44 N VAL A 4 11.968 3.248 -5.644 1.00 0.64 N ATOM 45 CA VAL A 4 10.880 2.686 -6.507 1.00 0.67 C ATOM 46 C VAL A 4 9.981 1.746 -5.690 1.00 0.58 C ATOM 47 O VAL A 4 8.775 1.728 -5.849 1.00 0.52 O ATOM 48 CB VAL A 4 11.610 1.948 -7.646 1.00 0.91 C ATOM 49 CG1 VAL A 4 12.212 0.621 -7.164 1.00 1.52 C ATOM 50 CG2 VAL A 4 10.630 1.679 -8.789 1.00 1.37 C ATOM 0 H VAL A 4 12.916 3.045 -5.960 1.00 0.64 H new ATOM 0 HA VAL A 4 10.219 3.456 -6.904 1.00 0.67 H new ATOM 0 HB VAL A 4 12.426 2.583 -7.992 1.00 0.91 H new ATOM 0 HG11 VAL A 4 12.719 0.129 -7.994 1.00 1.52 H new ATOM 0 HG12 VAL A 4 12.928 0.815 -6.365 1.00 1.52 H new ATOM 0 HG13 VAL A 4 11.417 -0.024 -6.790 1.00 1.52 H new ATOM 0 HG21 VAL A 4 11.146 1.157 -9.595 1.00 1.37 H new ATOM 0 HG22 VAL A 4 9.807 1.063 -8.426 1.00 1.37 H new ATOM 0 HG23 VAL A 4 10.238 2.625 -9.162 1.00 1.37 H new ATOM 60 N LEU A 5 10.571 0.969 -4.822 1.00 0.62 N ATOM 61 CA LEU A 5 9.771 0.020 -3.984 1.00 0.61 C ATOM 62 C LEU A 5 8.737 0.785 -3.148 1.00 0.46 C ATOM 63 O LEU A 5 7.583 0.407 -3.078 1.00 0.41 O ATOM 64 CB LEU A 5 10.795 -0.664 -3.066 1.00 0.77 C ATOM 65 CG LEU A 5 11.277 -1.987 -3.682 1.00 1.13 C ATOM 66 CD1 LEU A 5 10.100 -2.957 -3.794 1.00 1.92 C ATOM 67 CD2 LEU A 5 11.873 -1.741 -5.074 1.00 1.49 C ATOM 0 H LEU A 5 11.577 0.948 -4.654 1.00 0.62 H new ATOM 0 HA LEU A 5 9.221 -0.697 -4.593 1.00 0.61 H new ATOM 0 HB2 LEU A 5 11.645 -0.001 -2.904 1.00 0.77 H new ATOM 0 HB3 LEU A 5 10.347 -0.853 -2.090 1.00 0.77 H new ATOM 0 HG LEU A 5 12.046 -2.416 -3.040 1.00 1.13 H new ATOM 0 HD11 LEU A 5 10.442 -3.895 -4.231 1.00 1.92 H new ATOM 0 HD12 LEU A 5 9.689 -3.147 -2.802 1.00 1.92 H new ATOM 0 HD13 LEU A 5 9.328 -2.521 -4.429 1.00 1.92 H new ATOM 0 HD21 LEU A 5 12.210 -2.687 -5.498 1.00 1.49 H new ATOM 0 HD22 LEU A 5 11.114 -1.303 -5.722 1.00 1.49 H new ATOM 0 HD23 LEU A 5 12.719 -1.058 -4.992 1.00 1.49 H new ATOM 79 N TYR A 6 9.147 1.856 -2.516 1.00 0.44 N ATOM 80 CA TYR A 6 8.193 2.652 -1.679 1.00 0.41 C ATOM 81 C TYR A 6 7.036 3.175 -2.531 1.00 0.32 C ATOM 82 O TYR A 6 5.898 3.191 -2.102 1.00 0.35 O ATOM 83 CB TYR A 6 9.014 3.813 -1.121 1.00 0.54 C ATOM 84 CG TYR A 6 9.889 3.304 -0.004 1.00 1.20 C ATOM 85 CD1 TYR A 6 9.309 2.819 1.173 1.00 2.14 C ATOM 86 CD2 TYR A 6 11.279 3.310 -0.151 1.00 1.81 C ATOM 87 CE1 TYR A 6 10.123 2.337 2.206 1.00 2.94 C ATOM 88 CE2 TYR A 6 12.094 2.830 0.882 1.00 2.57 C ATOM 89 CZ TYR A 6 11.515 2.343 2.061 1.00 2.97 C ATOM 90 OH TYR A 6 12.317 1.867 3.078 1.00 3.87 O ATOM 0 H TYR A 6 10.101 2.215 -2.542 1.00 0.44 H new ATOM 0 HA TYR A 6 7.752 2.049 -0.886 1.00 0.41 H new ATOM 0 HB2 TYR A 6 9.626 4.253 -1.908 1.00 0.54 H new ATOM 0 HB3 TYR A 6 8.354 4.599 -0.754 1.00 0.54 H new ATOM 0 HD1 TYR A 6 8.235 2.816 1.285 1.00 2.14 H new ATOM 0 HD2 TYR A 6 11.724 3.685 -1.061 1.00 1.81 H new ATOM 0 HE1 TYR A 6 9.676 1.961 3.114 1.00 2.94 H new ATOM 0 HE2 TYR A 6 13.168 2.835 0.770 1.00 2.57 H new ATOM 0 HH TYR A 6 13.258 1.942 2.815 1.00 3.87 H new ATOM 100 N ASN A 7 7.315 3.613 -3.732 1.00 0.33 N ATOM 101 CA ASN A 7 6.219 4.135 -4.602 1.00 0.39 C ATOM 102 C ASN A 7 5.171 3.047 -4.858 1.00 0.35 C ATOM 103 O ASN A 7 3.988 3.313 -4.870 1.00 0.39 O ATOM 104 CB ASN A 7 6.887 4.542 -5.917 1.00 0.53 C ATOM 105 CG ASN A 7 7.720 5.811 -5.710 1.00 0.61 C ATOM 106 OD1 ASN A 7 7.527 6.531 -4.750 1.00 1.12 O ATOM 107 ND2 ASN A 7 8.631 6.130 -6.590 1.00 1.35 N ATOM 0 H ASN A 7 8.247 3.632 -4.145 1.00 0.33 H new ATOM 0 HA ASN A 7 5.705 4.974 -4.133 1.00 0.39 H new ATOM 0 HB2 ASN A 7 7.524 3.734 -6.277 1.00 0.53 H new ATOM 0 HB3 ASN A 7 6.129 4.715 -6.681 1.00 0.53 H new ATOM 0 HD21 ASN A 7 9.179 6.982 -6.471 1.00 1.35 H new ATOM 0 HD22 ASN A 7 8.794 5.527 -7.396 1.00 1.35 H new ATOM 114 N ARG A 8 5.600 1.826 -5.070 1.00 0.35 N ATOM 115 CA ARG A 8 4.623 0.725 -5.348 1.00 0.40 C ATOM 116 C ARG A 8 3.646 0.546 -4.179 1.00 0.33 C ATOM 117 O ARG A 8 2.440 0.514 -4.376 1.00 0.37 O ATOM 118 CB ARG A 8 5.478 -0.531 -5.531 1.00 0.48 C ATOM 119 CG ARG A 8 4.590 -1.696 -5.973 1.00 1.09 C ATOM 120 CD ARG A 8 5.425 -2.976 -6.053 1.00 1.30 C ATOM 121 NE ARG A 8 6.297 -2.797 -7.246 1.00 1.95 N ATOM 122 CZ ARG A 8 7.526 -3.236 -7.229 1.00 2.36 C ATOM 123 NH1 ARG A 8 7.767 -4.497 -6.996 1.00 2.93 N ATOM 124 NH2 ARG A 8 8.514 -2.413 -7.447 1.00 2.85 N ATOM 0 H ARG A 8 6.580 1.544 -5.063 1.00 0.35 H new ATOM 0 HA ARG A 8 4.014 0.940 -6.226 1.00 0.40 H new ATOM 0 HB2 ARG A 8 6.254 -0.350 -6.274 1.00 0.48 H new ATOM 0 HB3 ARG A 8 5.983 -0.779 -4.597 1.00 0.48 H new ATOM 0 HG2 ARG A 8 3.769 -1.829 -5.268 1.00 1.09 H new ATOM 0 HG3 ARG A 8 4.145 -1.479 -6.944 1.00 1.09 H new ATOM 0 HD2 ARG A 8 6.018 -3.117 -5.149 1.00 1.30 H new ATOM 0 HD3 ARG A 8 4.789 -3.855 -6.158 1.00 1.30 H new ATOM 0 HE ARG A 8 5.934 -2.331 -8.077 1.00 1.95 H new ATOM 0 HH11 ARG A 8 6.994 -5.141 -6.827 1.00 2.93 H new ATOM 0 HH12 ARG A 8 8.728 -4.839 -6.983 1.00 2.93 H new ATOM 0 HH21 ARG A 8 8.326 -1.427 -7.630 1.00 2.85 H new ATOM 0 HH22 ARG A 8 9.475 -2.755 -7.434 1.00 2.85 H new ATOM 138 N VAL A 9 4.141 0.442 -2.967 1.00 0.29 N ATOM 139 CA VAL A 9 3.214 0.279 -1.809 1.00 0.32 C ATOM 140 C VAL A 9 2.412 1.574 -1.628 1.00 0.29 C ATOM 141 O VAL A 9 1.228 1.556 -1.357 1.00 0.32 O ATOM 142 CB VAL A 9 4.102 -0.017 -0.583 1.00 0.41 C ATOM 143 CG1 VAL A 9 4.912 -1.292 -0.834 1.00 0.79 C ATOM 144 CG2 VAL A 9 5.068 1.139 -0.305 1.00 1.07 C ATOM 0 H VAL A 9 5.134 0.463 -2.735 1.00 0.29 H new ATOM 0 HA VAL A 9 2.498 -0.530 -1.954 1.00 0.32 H new ATOM 0 HB VAL A 9 3.452 -0.144 0.283 1.00 0.41 H new ATOM 0 HG11 VAL A 9 5.539 -1.501 0.032 1.00 0.79 H new ATOM 0 HG12 VAL A 9 4.233 -2.128 -1.000 1.00 0.79 H new ATOM 0 HG13 VAL A 9 5.541 -1.156 -1.713 1.00 0.79 H new ATOM 0 HG21 VAL A 9 5.680 0.900 0.565 1.00 1.07 H new ATOM 0 HG22 VAL A 9 5.712 1.291 -1.171 1.00 1.07 H new ATOM 0 HG23 VAL A 9 4.500 2.049 -0.111 1.00 1.07 H new ATOM 154 N ALA A 10 3.062 2.697 -1.796 1.00 0.28 N ATOM 155 CA ALA A 10 2.371 4.018 -1.659 1.00 0.34 C ATOM 156 C ALA A 10 1.254 4.172 -2.698 1.00 0.33 C ATOM 157 O ALA A 10 0.217 4.745 -2.421 1.00 0.36 O ATOM 158 CB ALA A 10 3.458 5.070 -1.889 1.00 0.42 C ATOM 0 H ALA A 10 4.054 2.757 -2.025 1.00 0.28 H new ATOM 0 HA ALA A 10 1.899 4.118 -0.681 1.00 0.34 H new ATOM 0 HB1 ALA A 10 3.024 6.066 -1.804 1.00 0.42 H new ATOM 0 HB2 ALA A 10 4.243 4.951 -1.142 1.00 0.42 H new ATOM 0 HB3 ALA A 10 3.882 4.943 -2.885 1.00 0.42 H new ATOM 164 N VAL A 11 1.472 3.695 -3.902 1.00 0.35 N ATOM 165 CA VAL A 11 0.433 3.849 -4.971 1.00 0.42 C ATOM 166 C VAL A 11 -0.872 3.165 -4.552 1.00 0.41 C ATOM 167 O VAL A 11 -1.929 3.767 -4.614 1.00 0.41 O ATOM 168 CB VAL A 11 1.045 3.188 -6.223 1.00 0.52 C ATOM 169 CG1 VAL A 11 -0.005 3.050 -7.333 1.00 0.93 C ATOM 170 CG2 VAL A 11 2.198 4.058 -6.741 1.00 0.95 C ATOM 0 H VAL A 11 2.321 3.208 -4.189 1.00 0.35 H new ATOM 0 HA VAL A 11 0.179 4.892 -5.158 1.00 0.42 H new ATOM 0 HB VAL A 11 1.406 2.196 -5.950 1.00 0.52 H new ATOM 0 HG11 VAL A 11 0.448 2.581 -8.206 1.00 0.93 H new ATOM 0 HG12 VAL A 11 -0.831 2.433 -6.978 1.00 0.93 H new ATOM 0 HG13 VAL A 11 -0.380 4.037 -7.604 1.00 0.93 H new ATOM 0 HG21 VAL A 11 2.634 3.595 -7.626 1.00 0.95 H new ATOM 0 HG22 VAL A 11 1.820 5.048 -6.998 1.00 0.95 H new ATOM 0 HG23 VAL A 11 2.960 4.150 -5.967 1.00 0.95 H new ATOM 180 N GLN A 12 -0.821 1.928 -4.115 1.00 0.41 N ATOM 181 CA GLN A 12 -2.089 1.253 -3.688 1.00 0.43 C ATOM 182 C GLN A 12 -2.714 2.045 -2.529 1.00 0.39 C ATOM 183 O GLN A 12 -3.889 2.350 -2.537 1.00 0.41 O ATOM 184 CB GLN A 12 -1.680 -0.152 -3.241 1.00 0.49 C ATOM 185 CG GLN A 12 -1.247 -0.984 -4.458 1.00 0.95 C ATOM 186 CD GLN A 12 -2.402 -1.100 -5.460 1.00 1.11 C ATOM 187 OE1 GLN A 12 -3.516 -1.408 -5.088 1.00 1.61 O ATOM 188 NE2 GLN A 12 -2.175 -0.876 -6.726 1.00 1.84 N ATOM 0 H GLN A 12 0.026 1.366 -4.036 1.00 0.41 H new ATOM 0 HA GLN A 12 -2.830 1.203 -4.486 1.00 0.43 H new ATOM 0 HB2 GLN A 12 -0.863 -0.091 -2.522 1.00 0.49 H new ATOM 0 HB3 GLN A 12 -2.514 -0.639 -2.735 1.00 0.49 H new ATOM 0 HG2 GLN A 12 -0.386 -0.519 -4.937 1.00 0.95 H new ATOM 0 HG3 GLN A 12 -0.935 -1.977 -4.136 1.00 0.95 H new ATOM 0 HE21 GLN A 12 -1.239 -0.617 -7.038 1.00 1.84 H new ATOM 0 HE22 GLN A 12 -2.934 -0.960 -7.403 1.00 1.84 H new ATOM 197 N GLY A 13 -1.922 2.348 -1.520 1.00 0.36 N ATOM 198 CA GLY A 13 -2.408 3.103 -0.307 1.00 0.36 C ATOM 199 C GLY A 13 -3.347 4.246 -0.731 1.00 0.34 C ATOM 200 O GLY A 13 -4.478 4.337 -0.295 1.00 0.34 O ATOM 0 H GLY A 13 -0.934 2.098 -1.485 1.00 0.36 H new ATOM 0 HA2 GLY A 13 -2.931 2.424 0.367 1.00 0.36 H new ATOM 0 HA3 GLY A 13 -1.558 3.506 0.243 1.00 0.36 H new ATOM 204 N ASP A 14 -2.864 5.112 -1.584 1.00 0.35 N ATOM 205 CA ASP A 14 -3.690 6.261 -2.065 1.00 0.36 C ATOM 206 C ASP A 14 -4.928 5.752 -2.805 1.00 0.33 C ATOM 207 O ASP A 14 -6.008 6.292 -2.663 1.00 0.34 O ATOM 208 CB ASP A 14 -2.778 7.046 -3.014 1.00 0.42 C ATOM 209 CG ASP A 14 -1.665 7.741 -2.218 1.00 0.48 C ATOM 210 OD1 ASP A 14 -1.846 7.949 -1.027 1.00 1.12 O ATOM 211 OD2 ASP A 14 -0.651 8.060 -2.816 1.00 1.00 O ATOM 0 H ASP A 14 -1.922 5.072 -1.972 1.00 0.35 H new ATOM 0 HA ASP A 14 -4.046 6.881 -1.243 1.00 0.36 H new ATOM 0 HB2 ASP A 14 -2.342 6.373 -3.752 1.00 0.42 H new ATOM 0 HB3 ASP A 14 -3.361 7.786 -3.562 1.00 0.42 H new ATOM 216 N VAL A 15 -4.780 4.716 -3.596 1.00 0.34 N ATOM 217 CA VAL A 15 -5.951 4.171 -4.355 1.00 0.35 C ATOM 218 C VAL A 15 -7.036 3.735 -3.367 1.00 0.33 C ATOM 219 O VAL A 15 -8.210 3.946 -3.596 1.00 0.32 O ATOM 220 CB VAL A 15 -5.408 2.971 -5.144 1.00 0.40 C ATOM 221 CG1 VAL A 15 -6.547 2.284 -5.907 1.00 0.45 C ATOM 222 CG2 VAL A 15 -4.353 3.454 -6.140 1.00 0.46 C ATOM 0 H VAL A 15 -3.899 4.224 -3.749 1.00 0.34 H new ATOM 0 HA VAL A 15 -6.398 4.907 -5.023 1.00 0.35 H new ATOM 0 HB VAL A 15 -4.963 2.260 -4.448 1.00 0.40 H new ATOM 0 HG11 VAL A 15 -6.152 1.434 -6.463 1.00 0.45 H new ATOM 0 HG12 VAL A 15 -7.300 1.936 -5.200 1.00 0.45 H new ATOM 0 HG13 VAL A 15 -7.000 2.993 -6.600 1.00 0.45 H new ATOM 0 HG21 VAL A 15 -3.966 2.603 -6.701 1.00 0.46 H new ATOM 0 HG22 VAL A 15 -4.803 4.169 -6.829 1.00 0.46 H new ATOM 0 HG23 VAL A 15 -3.537 3.934 -5.601 1.00 0.46 H new ATOM 232 N VAL A 16 -6.648 3.147 -2.263 1.00 0.34 N ATOM 233 CA VAL A 16 -7.661 2.714 -1.247 1.00 0.35 C ATOM 234 C VAL A 16 -8.439 3.951 -0.773 1.00 0.33 C ATOM 235 O VAL A 16 -9.655 3.971 -0.767 1.00 0.33 O ATOM 236 CB VAL A 16 -6.827 2.112 -0.100 1.00 0.41 C ATOM 237 CG1 VAL A 16 -7.715 1.824 1.118 1.00 0.70 C ATOM 238 CG2 VAL A 16 -6.161 0.811 -0.572 1.00 0.60 C ATOM 0 H VAL A 16 -5.678 2.948 -2.020 1.00 0.34 H new ATOM 0 HA VAL A 16 -8.386 1.996 -1.630 1.00 0.35 H new ATOM 0 HB VAL A 16 -6.060 2.831 0.188 1.00 0.41 H new ATOM 0 HG11 VAL A 16 -7.109 1.399 1.918 1.00 0.70 H new ATOM 0 HG12 VAL A 16 -8.172 2.752 1.463 1.00 0.70 H new ATOM 0 HG13 VAL A 16 -8.496 1.116 0.840 1.00 0.70 H new ATOM 0 HG21 VAL A 16 -5.572 0.388 0.242 1.00 0.60 H new ATOM 0 HG22 VAL A 16 -6.928 0.098 -0.873 1.00 0.60 H new ATOM 0 HG23 VAL A 16 -5.509 1.023 -1.420 1.00 0.60 H new ATOM 248 N ARG A 17 -7.732 4.985 -0.397 1.00 0.34 N ATOM 249 CA ARG A 17 -8.404 6.240 0.057 1.00 0.36 C ATOM 250 C ARG A 17 -9.278 6.809 -1.068 1.00 0.32 C ATOM 251 O ARG A 17 -10.383 7.264 -0.838 1.00 0.33 O ATOM 252 CB ARG A 17 -7.264 7.201 0.398 1.00 0.41 C ATOM 253 CG ARG A 17 -7.838 8.497 0.969 1.00 1.01 C ATOM 254 CD ARG A 17 -6.692 9.445 1.325 1.00 1.36 C ATOM 255 NE ARG A 17 -7.337 10.570 2.057 1.00 1.99 N ATOM 256 CZ ARG A 17 -7.438 10.528 3.357 1.00 2.51 C ATOM 257 NH1 ARG A 17 -6.457 10.960 4.102 1.00 2.93 N ATOM 258 NH2 ARG A 17 -8.518 10.051 3.914 1.00 3.15 N ATOM 0 H ARG A 17 -6.712 5.014 -0.385 1.00 0.34 H new ATOM 0 HA ARG A 17 -9.060 6.073 0.911 1.00 0.36 H new ATOM 0 HB2 ARG A 17 -6.591 6.740 1.121 1.00 0.41 H new ATOM 0 HB3 ARG A 17 -6.676 7.414 -0.494 1.00 0.41 H new ATOM 0 HG2 ARG A 17 -8.500 8.966 0.242 1.00 1.01 H new ATOM 0 HG3 ARG A 17 -8.437 8.284 1.854 1.00 1.01 H new ATOM 0 HD2 ARG A 17 -5.946 8.947 1.944 1.00 1.36 H new ATOM 0 HD3 ARG A 17 -6.179 9.798 0.430 1.00 1.36 H new ATOM 0 HE ARG A 17 -7.699 11.373 1.542 1.00 1.99 H new ATOM 0 HH11 ARG A 17 -5.612 11.330 3.668 1.00 2.93 H new ATOM 0 HH12 ARG A 17 -6.536 10.927 5.118 1.00 2.93 H new ATOM 0 HH21 ARG A 17 -9.284 9.711 3.333 1.00 3.15 H new ATOM 0 HH22 ARG A 17 -8.596 10.019 4.931 1.00 3.15 H new ATOM 272 N GLU A 18 -8.786 6.782 -2.283 1.00 0.32 N ATOM 273 CA GLU A 18 -9.580 7.318 -3.433 1.00 0.33 C ATOM 274 C GLU A 18 -10.892 6.547 -3.586 1.00 0.30 C ATOM 275 O GLU A 18 -11.928 7.124 -3.860 1.00 0.35 O ATOM 276 CB GLU A 18 -8.695 7.131 -4.661 1.00 0.39 C ATOM 277 CG GLU A 18 -7.545 8.141 -4.618 1.00 1.06 C ATOM 278 CD GLU A 18 -6.634 7.936 -5.830 1.00 1.56 C ATOM 279 OE1 GLU A 18 -5.813 7.036 -5.784 1.00 2.23 O ATOM 280 OE2 GLU A 18 -6.772 8.686 -6.783 1.00 2.12 O ATOM 0 H GLU A 18 -7.868 6.411 -2.528 1.00 0.32 H new ATOM 0 HA GLU A 18 -9.849 8.364 -3.288 1.00 0.33 H new ATOM 0 HB2 GLU A 18 -8.301 6.115 -4.687 1.00 0.39 H new ATOM 0 HB3 GLU A 18 -9.281 7.269 -5.570 1.00 0.39 H new ATOM 0 HG2 GLU A 18 -7.940 9.157 -4.615 1.00 1.06 H new ATOM 0 HG3 GLU A 18 -6.975 8.019 -3.697 1.00 1.06 H new ATOM 287 N LEU A 19 -10.857 5.250 -3.407 1.00 0.28 N ATOM 288 CA LEU A 19 -12.108 4.437 -3.534 1.00 0.32 C ATOM 289 C LEU A 19 -13.150 4.910 -2.513 1.00 0.36 C ATOM 290 O LEU A 19 -14.327 5.008 -2.807 1.00 0.42 O ATOM 291 CB LEU A 19 -11.685 3.000 -3.251 1.00 0.34 C ATOM 292 CG LEU A 19 -10.824 2.485 -4.406 1.00 0.43 C ATOM 293 CD1 LEU A 19 -10.214 1.134 -4.031 1.00 1.02 C ATOM 294 CD2 LEU A 19 -11.690 2.324 -5.656 1.00 0.69 C ATOM 0 H LEU A 19 -10.017 4.718 -3.178 1.00 0.28 H new ATOM 0 HA LEU A 19 -12.564 4.533 -4.519 1.00 0.32 H new ATOM 0 HB2 LEU A 19 -11.126 2.952 -2.317 1.00 0.34 H new ATOM 0 HB3 LEU A 19 -12.565 2.368 -3.129 1.00 0.34 H new ATOM 0 HG LEU A 19 -10.025 3.199 -4.606 1.00 0.43 H new ATOM 0 HD11 LEU A 19 -9.601 0.770 -4.856 1.00 1.02 H new ATOM 0 HD12 LEU A 19 -9.594 1.249 -3.142 1.00 1.02 H new ATOM 0 HD13 LEU A 19 -11.011 0.419 -3.828 1.00 1.02 H new ATOM 0 HD21 LEU A 19 -11.077 1.957 -6.479 1.00 0.69 H new ATOM 0 HD22 LEU A 19 -12.491 1.612 -5.455 1.00 0.69 H new ATOM 0 HD23 LEU A 19 -12.121 3.288 -5.927 1.00 0.69 H new ATOM 306 N LYS A 20 -12.714 5.220 -1.320 1.00 0.39 N ATOM 307 CA LYS A 20 -13.649 5.710 -0.269 1.00 0.51 C ATOM 308 C LYS A 20 -14.147 7.097 -0.648 1.00 0.57 C ATOM 309 O LYS A 20 -15.307 7.424 -0.484 1.00 0.67 O ATOM 310 CB LYS A 20 -12.829 5.770 1.023 1.00 0.59 C ATOM 311 CG LYS A 20 -12.503 4.354 1.506 1.00 0.84 C ATOM 312 CD LYS A 20 -13.799 3.614 1.852 1.00 1.09 C ATOM 313 CE LYS A 20 -13.528 2.605 2.971 1.00 1.44 C ATOM 314 NZ LYS A 20 -13.989 3.284 4.216 1.00 2.08 N ATOM 0 H LYS A 20 -11.739 5.153 -1.028 1.00 0.39 H new ATOM 0 HA LYS A 20 -14.519 5.063 -0.154 1.00 0.51 H new ATOM 0 HB2 LYS A 20 -11.907 6.326 0.852 1.00 0.59 H new ATOM 0 HB3 LYS A 20 -13.386 6.306 1.792 1.00 0.59 H new ATOM 0 HG2 LYS A 20 -11.959 3.812 0.732 1.00 0.84 H new ATOM 0 HG3 LYS A 20 -11.854 4.398 2.380 1.00 0.84 H new ATOM 0 HD2 LYS A 20 -14.563 4.325 2.166 1.00 1.09 H new ATOM 0 HD3 LYS A 20 -14.184 3.101 0.971 1.00 1.09 H new ATOM 0 HE2 LYS A 20 -14.070 1.674 2.804 1.00 1.44 H new ATOM 0 HE3 LYS A 20 -12.469 2.352 3.027 1.00 1.44 H new ATOM 0 HZ1 LYS A 20 -13.837 2.656 5.031 1.00 2.08 H new ATOM 0 HZ2 LYS A 20 -13.451 4.163 4.351 1.00 2.08 H new ATOM 0 HZ3 LYS A 20 -15.002 3.507 4.135 1.00 2.08 H new ATOM 328 N ALA A 21 -13.265 7.909 -1.170 1.00 0.55 N ATOM 329 CA ALA A 21 -13.657 9.285 -1.590 1.00 0.67 C ATOM 330 C ALA A 21 -14.743 9.191 -2.656 1.00 0.69 C ATOM 331 O ALA A 21 -15.630 10.022 -2.730 1.00 0.81 O ATOM 332 CB ALA A 21 -12.386 9.915 -2.167 1.00 0.67 C ATOM 0 H ALA A 21 -12.284 7.675 -1.324 1.00 0.55 H new ATOM 0 HA ALA A 21 -14.052 9.879 -0.766 1.00 0.67 H new ATOM 0 HB1 ALA A 21 -12.601 10.931 -2.497 1.00 0.67 H new ATOM 0 HB2 ALA A 21 -11.611 9.939 -1.401 1.00 0.67 H new ATOM 0 HB3 ALA A 21 -12.040 9.324 -3.015 1.00 0.67 H new ATOM 338 N LYS A 22 -14.681 8.171 -3.476 1.00 0.62 N ATOM 339 CA LYS A 22 -15.724 8.008 -4.537 1.00 0.71 C ATOM 340 C LYS A 22 -16.892 7.142 -4.032 1.00 0.74 C ATOM 341 O LYS A 22 -17.665 6.629 -4.815 1.00 0.81 O ATOM 342 CB LYS A 22 -15.019 7.358 -5.735 1.00 0.73 C ATOM 343 CG LYS A 22 -14.530 5.957 -5.373 1.00 1.07 C ATOM 344 CD LYS A 22 -14.061 5.245 -6.643 1.00 1.07 C ATOM 345 CE LYS A 22 -15.228 4.463 -7.252 1.00 1.91 C ATOM 346 NZ LYS A 22 -14.718 3.968 -8.562 1.00 2.11 N ATOM 0 H LYS A 22 -13.960 7.450 -3.458 1.00 0.62 H new ATOM 0 HA LYS A 22 -16.159 8.967 -4.817 1.00 0.71 H new ATOM 0 HB2 LYS A 22 -15.704 7.303 -6.581 1.00 0.73 H new ATOM 0 HB3 LYS A 22 -14.176 7.975 -6.047 1.00 0.73 H new ATOM 0 HG2 LYS A 22 -13.714 6.018 -4.653 1.00 1.07 H new ATOM 0 HG3 LYS A 22 -15.331 5.390 -4.899 1.00 1.07 H new ATOM 0 HD2 LYS A 22 -13.683 5.972 -7.361 1.00 1.07 H new ATOM 0 HD3 LYS A 22 -13.238 4.569 -6.411 1.00 1.07 H new ATOM 0 HE2 LYS A 22 -15.529 3.637 -6.608 1.00 1.91 H new ATOM 0 HE3 LYS A 22 -16.103 5.099 -7.384 1.00 1.91 H new ATOM 0 HZ1 LYS A 22 -15.462 3.421 -9.040 1.00 2.11 H new ATOM 0 HZ2 LYS A 22 -14.446 4.777 -9.157 1.00 2.11 H new ATOM 0 HZ3 LYS A 22 -13.889 3.360 -8.404 1.00 2.11 H new ATOM 360 N LYS A 23 -17.020 6.972 -2.729 1.00 0.72 N ATOM 361 CA LYS A 23 -18.138 6.143 -2.151 1.00 0.79 C ATOM 362 C LYS A 23 -18.085 4.704 -2.663 1.00 0.77 C ATOM 363 O LYS A 23 -19.078 4.000 -2.655 1.00 0.85 O ATOM 364 CB LYS A 23 -19.442 6.799 -2.599 1.00 0.91 C ATOM 365 CG LYS A 23 -19.512 8.234 -2.073 1.00 0.97 C ATOM 366 CD LYS A 23 -20.856 8.855 -2.464 1.00 1.26 C ATOM 367 CE LYS A 23 -20.887 9.117 -3.973 1.00 1.53 C ATOM 368 NZ LYS A 23 -22.240 8.675 -4.422 1.00 2.28 N ATOM 0 H LYS A 23 -16.391 7.377 -2.036 1.00 0.72 H new ATOM 0 HA LYS A 23 -18.055 6.102 -1.065 1.00 0.79 H new ATOM 0 HB2 LYS A 23 -19.504 6.798 -3.687 1.00 0.91 H new ATOM 0 HB3 LYS A 23 -20.293 6.226 -2.231 1.00 0.91 H new ATOM 0 HG2 LYS A 23 -19.397 8.242 -0.989 1.00 0.97 H new ATOM 0 HG3 LYS A 23 -18.693 8.824 -2.484 1.00 0.97 H new ATOM 0 HD2 LYS A 23 -21.671 8.187 -2.185 1.00 1.26 H new ATOM 0 HD3 LYS A 23 -21.008 9.788 -1.920 1.00 1.26 H new ATOM 0 HE2 LYS A 23 -20.725 10.172 -4.192 1.00 1.53 H new ATOM 0 HE3 LYS A 23 -20.102 8.561 -4.485 1.00 1.53 H new ATOM 0 HZ1 LYS A 23 -22.332 8.826 -5.447 1.00 2.28 H new ATOM 0 HZ2 LYS A 23 -22.364 7.665 -4.208 1.00 2.28 H new ATOM 0 HZ3 LYS A 23 -22.968 9.226 -3.924 1.00 2.28 H new ATOM 382 N ALA A 24 -16.942 4.262 -3.106 1.00 0.68 N ATOM 383 CA ALA A 24 -16.820 2.860 -3.624 1.00 0.70 C ATOM 384 C ALA A 24 -17.283 1.854 -2.554 1.00 0.71 C ATOM 385 O ALA A 24 -17.193 2.132 -1.374 1.00 0.71 O ATOM 386 CB ALA A 24 -15.332 2.669 -3.925 1.00 0.62 C ATOM 0 H ALA A 24 -16.081 4.809 -3.134 1.00 0.68 H new ATOM 0 HA ALA A 24 -17.438 2.696 -4.507 1.00 0.70 H new ATOM 0 HB1 ALA A 24 -15.165 1.663 -4.309 1.00 0.62 H new ATOM 0 HB2 ALA A 24 -15.015 3.399 -4.670 1.00 0.62 H new ATOM 0 HB3 ALA A 24 -14.755 2.809 -3.011 1.00 0.62 H new ATOM 392 N PRO A 25 -17.778 0.717 -2.995 1.00 0.77 N ATOM 393 CA PRO A 25 -18.265 -0.312 -2.041 1.00 0.82 C ATOM 394 C PRO A 25 -17.105 -0.932 -1.264 1.00 0.71 C ATOM 395 O PRO A 25 -15.947 -0.710 -1.561 1.00 0.60 O ATOM 396 CB PRO A 25 -18.932 -1.353 -2.937 1.00 0.93 C ATOM 397 CG PRO A 25 -18.281 -1.183 -4.270 1.00 0.91 C ATOM 398 CD PRO A 25 -17.928 0.275 -4.392 1.00 0.84 C ATOM 0 HA PRO A 25 -18.942 0.099 -1.292 1.00 0.82 H new ATOM 0 HB2 PRO A 25 -18.784 -2.361 -2.550 1.00 0.93 H new ATOM 0 HB3 PRO A 25 -20.008 -1.190 -2.999 1.00 0.93 H new ATOM 0 HG2 PRO A 25 -17.390 -1.806 -4.348 1.00 0.91 H new ATOM 0 HG3 PRO A 25 -18.954 -1.487 -5.072 1.00 0.91 H new ATOM 0 HD2 PRO A 25 -17.008 0.418 -4.958 1.00 0.84 H new ATOM 0 HD3 PRO A 25 -18.709 0.834 -4.907 1.00 0.84 H new ATOM 406 N LYS A 26 -17.424 -1.711 -0.268 1.00 0.76 N ATOM 407 CA LYS A 26 -16.370 -2.374 0.559 1.00 0.68 C ATOM 408 C LYS A 26 -15.462 -3.240 -0.322 1.00 0.60 C ATOM 409 O LYS A 26 -14.287 -3.399 -0.051 1.00 0.52 O ATOM 410 CB LYS A 26 -17.145 -3.246 1.550 1.00 0.82 C ATOM 411 CG LYS A 26 -17.888 -2.351 2.545 1.00 0.93 C ATOM 412 CD LYS A 26 -18.665 -3.217 3.538 1.00 1.22 C ATOM 413 CE LYS A 26 -19.406 -2.317 4.530 1.00 1.61 C ATOM 414 NZ LYS A 26 -18.369 -1.882 5.505 1.00 2.00 N ATOM 0 H LYS A 26 -18.382 -1.921 0.014 1.00 0.76 H new ATOM 0 HA LYS A 26 -15.724 -1.653 1.060 1.00 0.68 H new ATOM 0 HB2 LYS A 26 -17.853 -3.880 1.016 1.00 0.82 H new ATOM 0 HB3 LYS A 26 -16.461 -3.908 2.081 1.00 0.82 H new ATOM 0 HG2 LYS A 26 -17.179 -1.717 3.078 1.00 0.93 H new ATOM 0 HG3 LYS A 26 -18.571 -1.689 2.013 1.00 0.93 H new ATOM 0 HD2 LYS A 26 -19.374 -3.851 3.006 1.00 1.22 H new ATOM 0 HD3 LYS A 26 -17.983 -3.879 4.071 1.00 1.22 H new ATOM 0 HE2 LYS A 26 -19.857 -1.462 4.026 1.00 1.61 H new ATOM 0 HE3 LYS A 26 -20.213 -2.857 5.026 1.00 1.61 H new ATOM 0 HZ1 LYS A 26 -18.601 -2.254 6.448 1.00 2.00 H new ATOM 0 HZ2 LYS A 26 -17.440 -2.245 5.209 1.00 2.00 H new ATOM 0 HZ3 LYS A 26 -18.340 -0.843 5.540 1.00 2.00 H new ATOM 428 N GLU A 27 -16.009 -3.812 -1.365 1.00 0.66 N ATOM 429 CA GLU A 27 -15.192 -4.688 -2.265 1.00 0.65 C ATOM 430 C GLU A 27 -14.012 -3.916 -2.867 1.00 0.56 C ATOM 431 O GLU A 27 -12.920 -4.441 -2.985 1.00 0.55 O ATOM 432 CB GLU A 27 -16.153 -5.137 -3.368 1.00 0.78 C ATOM 433 CG GLU A 27 -17.135 -6.166 -2.797 1.00 1.25 C ATOM 434 CD GLU A 27 -18.220 -6.505 -3.832 1.00 1.61 C ATOM 435 OE1 GLU A 27 -18.081 -6.102 -4.977 1.00 2.22 O ATOM 436 OE2 GLU A 27 -19.170 -7.173 -3.459 1.00 2.08 O ATOM 0 H GLU A 27 -16.988 -3.711 -1.634 1.00 0.66 H new ATOM 0 HA GLU A 27 -14.764 -5.530 -1.722 1.00 0.65 H new ATOM 0 HB2 GLU A 27 -16.697 -4.279 -3.764 1.00 0.78 H new ATOM 0 HB3 GLU A 27 -15.595 -5.571 -4.198 1.00 0.78 H new ATOM 0 HG2 GLU A 27 -16.598 -7.072 -2.514 1.00 1.25 H new ATOM 0 HG3 GLU A 27 -17.598 -5.773 -1.892 1.00 1.25 H new ATOM 443 N ASP A 28 -14.220 -2.682 -3.248 1.00 0.53 N ATOM 444 CA ASP A 28 -13.103 -1.882 -3.845 1.00 0.49 C ATOM 445 C ASP A 28 -12.059 -1.537 -2.782 1.00 0.39 C ATOM 446 O ASP A 28 -10.868 -1.572 -3.033 1.00 0.36 O ATOM 447 CB ASP A 28 -13.763 -0.601 -4.363 1.00 0.52 C ATOM 448 CG ASP A 28 -14.454 -0.862 -5.711 1.00 0.68 C ATOM 449 OD1 ASP A 28 -14.248 -1.925 -6.278 1.00 1.05 O ATOM 450 OD2 ASP A 28 -15.179 0.013 -6.156 1.00 1.46 O ATOM 0 H ASP A 28 -15.112 -2.193 -3.173 1.00 0.53 H new ATOM 0 HA ASP A 28 -12.588 -2.432 -4.632 1.00 0.49 H new ATOM 0 HB2 ASP A 28 -14.492 -0.241 -3.637 1.00 0.52 H new ATOM 0 HB3 ASP A 28 -13.013 0.182 -4.477 1.00 0.52 H new ATOM 455 N VAL A 29 -12.501 -1.193 -1.602 1.00 0.37 N ATOM 456 CA VAL A 29 -11.544 -0.829 -0.512 1.00 0.32 C ATOM 457 C VAL A 29 -10.755 -2.063 -0.058 1.00 0.29 C ATOM 458 O VAL A 29 -9.540 -2.046 0.002 1.00 0.27 O ATOM 459 CB VAL A 29 -12.424 -0.299 0.628 1.00 0.38 C ATOM 460 CG1 VAL A 29 -11.551 0.088 1.825 1.00 0.57 C ATOM 461 CG2 VAL A 29 -13.199 0.931 0.147 1.00 0.65 C ATOM 0 H VAL A 29 -13.487 -1.148 -1.343 1.00 0.37 H new ATOM 0 HA VAL A 29 -10.810 -0.091 -0.837 1.00 0.32 H new ATOM 0 HB VAL A 29 -13.123 -1.079 0.930 1.00 0.38 H new ATOM 0 HG11 VAL A 29 -12.183 0.463 2.630 1.00 0.57 H new ATOM 0 HG12 VAL A 29 -11.002 -0.787 2.173 1.00 0.57 H new ATOM 0 HG13 VAL A 29 -10.846 0.864 1.526 1.00 0.57 H new ATOM 0 HG21 VAL A 29 -13.824 1.307 0.957 1.00 0.65 H new ATOM 0 HG22 VAL A 29 -12.497 1.706 -0.160 1.00 0.65 H new ATOM 0 HG23 VAL A 29 -13.829 0.656 -0.699 1.00 0.65 H new ATOM 471 N ASP A 30 -11.443 -3.127 0.271 1.00 0.34 N ATOM 472 CA ASP A 30 -10.742 -4.364 0.737 1.00 0.37 C ATOM 473 C ASP A 30 -9.792 -4.889 -0.345 1.00 0.34 C ATOM 474 O ASP A 30 -8.671 -5.271 -0.067 1.00 0.34 O ATOM 475 CB ASP A 30 -11.858 -5.378 1.001 1.00 0.45 C ATOM 476 CG ASP A 30 -12.659 -4.953 2.235 1.00 0.51 C ATOM 477 OD1 ASP A 30 -12.068 -4.371 3.131 1.00 1.33 O ATOM 478 OD2 ASP A 30 -13.850 -5.214 2.261 1.00 1.02 O ATOM 0 H ASP A 30 -12.460 -3.193 0.237 1.00 0.34 H new ATOM 0 HA ASP A 30 -10.136 -4.177 1.623 1.00 0.37 H new ATOM 0 HB2 ASP A 30 -12.515 -5.444 0.134 1.00 0.45 H new ATOM 0 HB3 ASP A 30 -11.433 -6.370 1.155 1.00 0.45 H new ATOM 483 N ALA A 31 -10.236 -4.914 -1.575 1.00 0.36 N ATOM 484 CA ALA A 31 -9.364 -5.415 -2.681 1.00 0.38 C ATOM 485 C ALA A 31 -8.109 -4.554 -2.800 1.00 0.33 C ATOM 486 O ALA A 31 -7.006 -5.059 -2.897 1.00 0.36 O ATOM 487 CB ALA A 31 -10.214 -5.310 -3.949 1.00 0.46 C ATOM 0 H ALA A 31 -11.166 -4.609 -1.862 1.00 0.36 H new ATOM 0 HA ALA A 31 -9.029 -6.437 -2.505 1.00 0.38 H new ATOM 0 HB1 ALA A 31 -9.637 -5.662 -4.804 1.00 0.46 H new ATOM 0 HB2 ALA A 31 -11.109 -5.922 -3.839 1.00 0.46 H new ATOM 0 HB3 ALA A 31 -10.503 -4.271 -4.109 1.00 0.46 H new ATOM 493 N ALA A 32 -8.271 -3.257 -2.802 1.00 0.32 N ATOM 494 CA ALA A 32 -7.086 -2.354 -2.924 1.00 0.34 C ATOM 495 C ALA A 32 -6.171 -2.507 -1.704 1.00 0.31 C ATOM 496 O ALA A 32 -4.967 -2.615 -1.842 1.00 0.36 O ATOM 497 CB ALA A 32 -7.661 -0.938 -3.007 1.00 0.39 C ATOM 0 H ALA A 32 -9.171 -2.783 -2.725 1.00 0.32 H new ATOM 0 HA ALA A 32 -6.479 -2.589 -3.798 1.00 0.34 H new ATOM 0 HB1 ALA A 32 -6.847 -0.219 -3.098 1.00 0.39 H new ATOM 0 HB2 ALA A 32 -8.313 -0.860 -3.877 1.00 0.39 H new ATOM 0 HB3 ALA A 32 -8.234 -0.724 -2.105 1.00 0.39 H new ATOM 503 N VAL A 33 -6.728 -2.538 -0.513 1.00 0.26 N ATOM 504 CA VAL A 33 -5.871 -2.712 0.700 1.00 0.29 C ATOM 505 C VAL A 33 -5.259 -4.114 0.654 1.00 0.31 C ATOM 506 O VAL A 33 -4.101 -4.303 0.976 1.00 0.35 O ATOM 507 CB VAL A 33 -6.804 -2.459 1.918 1.00 0.31 C ATOM 508 CG1 VAL A 33 -7.498 -3.733 2.431 1.00 0.55 C ATOM 509 CG2 VAL A 33 -5.979 -1.856 3.055 1.00 0.57 C ATOM 0 H VAL A 33 -7.728 -2.451 -0.333 1.00 0.26 H new ATOM 0 HA VAL A 33 -5.031 -2.020 0.763 1.00 0.29 H new ATOM 0 HB VAL A 33 -7.588 -1.780 1.583 1.00 0.31 H new ATOM 0 HG11 VAL A 33 -8.133 -3.484 3.281 1.00 0.55 H new ATOM 0 HG12 VAL A 33 -8.108 -4.161 1.635 1.00 0.55 H new ATOM 0 HG13 VAL A 33 -6.745 -4.458 2.741 1.00 0.55 H new ATOM 0 HG21 VAL A 33 -6.623 -1.674 3.915 1.00 0.57 H new ATOM 0 HG22 VAL A 33 -5.186 -2.549 3.336 1.00 0.57 H new ATOM 0 HG23 VAL A 33 -5.539 -0.915 2.726 1.00 0.57 H new ATOM 519 N LYS A 34 -6.018 -5.092 0.207 1.00 0.30 N ATOM 520 CA LYS A 34 -5.459 -6.473 0.085 1.00 0.34 C ATOM 521 C LYS A 34 -4.274 -6.423 -0.880 1.00 0.35 C ATOM 522 O LYS A 34 -3.231 -7.001 -0.643 1.00 0.38 O ATOM 523 CB LYS A 34 -6.592 -7.333 -0.479 1.00 0.35 C ATOM 524 CG LYS A 34 -6.122 -8.785 -0.579 1.00 1.04 C ATOM 525 CD LYS A 34 -7.256 -9.656 -1.121 1.00 1.51 C ATOM 526 CE LYS A 34 -6.815 -11.121 -1.109 1.00 2.23 C ATOM 527 NZ LYS A 34 -8.076 -11.905 -1.217 1.00 2.82 N ATOM 0 H LYS A 34 -6.993 -4.991 -0.076 1.00 0.30 H new ATOM 0 HA LYS A 34 -5.108 -6.880 1.033 1.00 0.34 H new ATOM 0 HB2 LYS A 34 -7.470 -7.266 0.164 1.00 0.35 H new ATOM 0 HB3 LYS A 34 -6.888 -6.966 -1.462 1.00 0.35 H new ATOM 0 HG2 LYS A 34 -5.254 -8.852 -1.234 1.00 1.04 H new ATOM 0 HG3 LYS A 34 -5.810 -9.145 0.401 1.00 1.04 H new ATOM 0 HD2 LYS A 34 -8.151 -9.528 -0.513 1.00 1.51 H new ATOM 0 HD3 LYS A 34 -7.513 -9.350 -2.135 1.00 1.51 H new ATOM 0 HE2 LYS A 34 -6.143 -11.338 -1.940 1.00 2.23 H new ATOM 0 HE3 LYS A 34 -6.277 -11.364 -0.193 1.00 2.23 H new ATOM 0 HZ1 LYS A 34 -7.854 -12.921 -1.215 1.00 2.82 H new ATOM 0 HZ2 LYS A 34 -8.693 -11.684 -0.409 1.00 2.82 H new ATOM 0 HZ3 LYS A 34 -8.563 -11.659 -2.102 1.00 2.82 H new ATOM 541 N GLN A 35 -4.431 -5.688 -1.957 1.00 0.36 N ATOM 542 CA GLN A 35 -3.318 -5.535 -2.942 1.00 0.40 C ATOM 543 C GLN A 35 -2.150 -4.840 -2.244 1.00 0.41 C ATOM 544 O GLN A 35 -1.012 -5.260 -2.319 1.00 0.40 O ATOM 545 CB GLN A 35 -3.876 -4.629 -4.044 1.00 0.47 C ATOM 546 CG GLN A 35 -2.944 -4.673 -5.256 1.00 0.56 C ATOM 547 CD GLN A 35 -3.570 -3.897 -6.418 1.00 1.04 C ATOM 548 OE1 GLN A 35 -2.806 -3.471 -7.386 1.00 1.73 O flip ATOM 549 NE2 GLN A 35 -4.764 -3.673 -6.443 1.00 1.71 N flip ATOM 0 H GLN A 35 -5.287 -5.187 -2.194 1.00 0.36 H new ATOM 0 HA GLN A 35 -2.970 -6.487 -3.342 1.00 0.40 H new ATOM 0 HB2 GLN A 35 -4.876 -4.956 -4.328 1.00 0.47 H new ATOM 0 HB3 GLN A 35 -3.967 -3.606 -3.678 1.00 0.47 H new ATOM 0 HG2 GLN A 35 -1.976 -4.243 -4.998 1.00 0.56 H new ATOM 0 HG3 GLN A 35 -2.765 -5.707 -5.551 1.00 0.56 H new ATOM 0 HE21 GLN A 35 -5.361 -4.006 -5.686 1.00 1.71 H new ATOM 0 HE22 GLN A 35 -5.169 -3.152 -7.221 1.00 1.71 H new ATOM 558 N LEU A 36 -2.455 -3.778 -1.543 1.00 0.47 N ATOM 559 CA LEU A 36 -1.407 -3.023 -0.793 1.00 0.55 C ATOM 560 C LEU A 36 -0.746 -3.949 0.235 1.00 0.52 C ATOM 561 O LEU A 36 0.458 -3.936 0.410 1.00 0.53 O ATOM 562 CB LEU A 36 -2.179 -1.860 -0.129 1.00 0.72 C ATOM 563 CG LEU A 36 -1.448 -1.292 1.102 1.00 0.59 C ATOM 564 CD1 LEU A 36 0.025 -0.996 0.773 1.00 1.53 C ATOM 565 CD2 LEU A 36 -2.141 -0.001 1.534 1.00 1.26 C ATOM 0 H LEU A 36 -3.398 -3.398 -1.458 1.00 0.47 H new ATOM 0 HA LEU A 36 -0.599 -2.648 -1.421 1.00 0.55 H new ATOM 0 HB2 LEU A 36 -2.328 -1.064 -0.858 1.00 0.72 H new ATOM 0 HB3 LEU A 36 -3.168 -2.208 0.169 1.00 0.72 H new ATOM 0 HG LEU A 36 -1.480 -2.028 1.906 1.00 0.59 H new ATOM 0 HD11 LEU A 36 0.522 -0.596 1.657 1.00 1.53 H new ATOM 0 HD12 LEU A 36 0.521 -1.916 0.464 1.00 1.53 H new ATOM 0 HD13 LEU A 36 0.078 -0.266 -0.035 1.00 1.53 H new ATOM 0 HD21 LEU A 36 -1.632 0.411 2.405 1.00 1.26 H new ATOM 0 HD22 LEU A 36 -2.106 0.721 0.718 1.00 1.26 H new ATOM 0 HD23 LEU A 36 -3.180 -0.213 1.787 1.00 1.26 H new ATOM 577 N LEU A 37 -1.528 -4.761 0.903 1.00 0.51 N ATOM 578 CA LEU A 37 -0.951 -5.702 1.909 1.00 0.53 C ATOM 579 C LEU A 37 0.059 -6.623 1.229 1.00 0.47 C ATOM 580 O LEU A 37 1.097 -6.928 1.780 1.00 0.48 O ATOM 581 CB LEU A 37 -2.132 -6.487 2.463 1.00 0.59 C ATOM 582 CG LEU A 37 -2.834 -5.645 3.528 1.00 0.75 C ATOM 583 CD1 LEU A 37 -4.291 -6.091 3.659 1.00 1.36 C ATOM 584 CD2 LEU A 37 -2.126 -5.836 4.872 1.00 1.24 C ATOM 0 H LEU A 37 -2.541 -4.812 0.794 1.00 0.51 H new ATOM 0 HA LEU A 37 -0.421 -5.184 2.709 1.00 0.53 H new ATOM 0 HB2 LEU A 37 -2.827 -6.736 1.662 1.00 0.59 H new ATOM 0 HB3 LEU A 37 -1.790 -7.429 2.893 1.00 0.59 H new ATOM 0 HG LEU A 37 -2.800 -4.595 3.238 1.00 0.75 H new ATOM 0 HD11 LEU A 37 -4.789 -5.489 4.419 1.00 1.36 H new ATOM 0 HD12 LEU A 37 -4.799 -5.961 2.703 1.00 1.36 H new ATOM 0 HD13 LEU A 37 -4.325 -7.141 3.948 1.00 1.36 H new ATOM 0 HD21 LEU A 37 -2.624 -5.237 5.634 1.00 1.24 H new ATOM 0 HD22 LEU A 37 -2.162 -6.888 5.156 1.00 1.24 H new ATOM 0 HD23 LEU A 37 -1.087 -5.520 4.784 1.00 1.24 H new ATOM 596 N SER A 38 -0.230 -7.045 0.022 1.00 0.41 N ATOM 597 CA SER A 38 0.728 -7.925 -0.714 1.00 0.39 C ATOM 598 C SER A 38 2.052 -7.178 -0.901 1.00 0.37 C ATOM 599 O SER A 38 3.120 -7.738 -0.733 1.00 0.37 O ATOM 600 CB SER A 38 0.073 -8.205 -2.067 1.00 0.42 C ATOM 601 OG SER A 38 0.800 -9.226 -2.739 1.00 1.31 O ATOM 0 H SER A 38 -1.086 -6.818 -0.484 1.00 0.41 H new ATOM 0 HA SER A 38 0.940 -8.851 -0.180 1.00 0.39 H new ATOM 0 HB2 SER A 38 -0.963 -8.513 -1.926 1.00 0.42 H new ATOM 0 HB3 SER A 38 0.056 -7.297 -2.670 1.00 0.42 H new ATOM 0 HG SER A 38 0.381 -9.409 -3.606 1.00 1.31 H new ATOM 607 N LEU A 39 1.986 -5.903 -1.222 1.00 0.39 N ATOM 608 CA LEU A 39 3.242 -5.109 -1.391 1.00 0.43 C ATOM 609 C LEU A 39 3.975 -5.071 -0.050 1.00 0.44 C ATOM 610 O LEU A 39 5.145 -5.389 0.047 1.00 0.42 O ATOM 611 CB LEU A 39 2.796 -3.695 -1.799 1.00 0.54 C ATOM 612 CG LEU A 39 1.934 -3.733 -3.073 1.00 0.57 C ATOM 613 CD1 LEU A 39 1.606 -2.300 -3.496 1.00 0.72 C ATOM 614 CD2 LEU A 39 2.694 -4.431 -4.209 1.00 0.61 C ATOM 0 H LEU A 39 1.121 -5.384 -1.373 1.00 0.39 H new ATOM 0 HA LEU A 39 3.912 -5.535 -2.138 1.00 0.43 H new ATOM 0 HB2 LEU A 39 2.230 -3.240 -0.986 1.00 0.54 H new ATOM 0 HB3 LEU A 39 3.672 -3.068 -1.967 1.00 0.54 H new ATOM 0 HG LEU A 39 1.017 -4.285 -2.867 1.00 0.57 H new ATOM 0 HD11 LEU A 39 0.995 -2.318 -4.399 1.00 0.72 H new ATOM 0 HD12 LEU A 39 1.058 -1.801 -2.697 1.00 0.72 H new ATOM 0 HD13 LEU A 39 2.531 -1.759 -3.695 1.00 0.72 H new ATOM 0 HD21 LEU A 39 2.072 -4.451 -5.104 1.00 0.61 H new ATOM 0 HD22 LEU A 39 3.615 -3.887 -4.419 1.00 0.61 H new ATOM 0 HD23 LEU A 39 2.935 -5.452 -3.912 1.00 0.61 H new ATOM 626 N LYS A 40 3.266 -4.720 0.992 1.00 0.55 N ATOM 627 CA LYS A 40 3.873 -4.697 2.358 1.00 0.65 C ATOM 628 C LYS A 40 4.370 -6.101 2.716 1.00 0.60 C ATOM 629 O LYS A 40 5.414 -6.275 3.315 1.00 0.64 O ATOM 630 CB LYS A 40 2.731 -4.283 3.293 1.00 0.85 C ATOM 631 CG LYS A 40 3.237 -4.224 4.735 1.00 1.33 C ATOM 632 CD LYS A 40 2.085 -3.861 5.674 1.00 1.42 C ATOM 633 CE LYS A 40 2.579 -3.926 7.122 1.00 2.23 C ATOM 634 NZ LYS A 40 1.374 -3.693 7.971 1.00 2.38 N ATOM 0 H LYS A 40 2.284 -4.446 0.955 1.00 0.55 H new ATOM 0 HA LYS A 40 4.722 -4.017 2.430 1.00 0.65 H new ATOM 0 HB2 LYS A 40 2.340 -3.310 2.995 1.00 0.85 H new ATOM 0 HB3 LYS A 40 1.909 -4.995 3.215 1.00 0.85 H new ATOM 0 HG2 LYS A 40 3.662 -5.186 5.021 1.00 1.33 H new ATOM 0 HG3 LYS A 40 4.034 -3.486 4.820 1.00 1.33 H new ATOM 0 HD2 LYS A 40 1.716 -2.861 5.447 1.00 1.42 H new ATOM 0 HD3 LYS A 40 1.252 -4.549 5.530 1.00 1.42 H new ATOM 0 HE2 LYS A 40 3.029 -4.895 7.339 1.00 2.23 H new ATOM 0 HE3 LYS A 40 3.342 -3.171 7.310 1.00 2.23 H new ATOM 0 HZ1 LYS A 40 1.645 -3.725 8.975 1.00 2.38 H new ATOM 0 HZ2 LYS A 40 0.970 -2.760 7.751 1.00 2.38 H new ATOM 0 HZ3 LYS A 40 0.667 -4.431 7.780 1.00 2.38 H new ATOM 648 N ALA A 41 3.604 -7.100 2.358 1.00 0.59 N ATOM 649 CA ALA A 41 3.987 -8.509 2.674 1.00 0.64 C ATOM 650 C ALA A 41 5.328 -8.869 2.031 1.00 0.59 C ATOM 651 O ALA A 41 6.208 -9.395 2.687 1.00 0.67 O ATOM 652 CB ALA A 41 2.866 -9.372 2.087 1.00 0.69 C ATOM 0 H ALA A 41 2.722 -6.998 1.856 1.00 0.59 H new ATOM 0 HA ALA A 41 4.105 -8.662 3.747 1.00 0.64 H new ATOM 0 HB1 ALA A 41 3.077 -10.424 2.280 1.00 0.69 H new ATOM 0 HB2 ALA A 41 1.918 -9.101 2.551 1.00 0.69 H new ATOM 0 HB3 ALA A 41 2.804 -9.206 1.012 1.00 0.69 H new ATOM 658 N GLU A 42 5.499 -8.596 0.756 1.00 0.52 N ATOM 659 CA GLU A 42 6.799 -8.937 0.093 1.00 0.59 C ATOM 660 C GLU A 42 7.949 -8.197 0.784 1.00 0.61 C ATOM 661 O GLU A 42 8.950 -8.785 1.146 1.00 0.73 O ATOM 662 CB GLU A 42 6.645 -8.480 -1.360 1.00 0.61 C ATOM 663 CG GLU A 42 5.644 -9.395 -2.076 1.00 0.68 C ATOM 664 CD GLU A 42 5.470 -8.959 -3.538 1.00 1.22 C ATOM 665 OE1 GLU A 42 5.950 -7.891 -3.890 1.00 1.90 O ATOM 666 OE2 GLU A 42 4.850 -9.701 -4.282 1.00 1.79 O ATOM 0 H GLU A 42 4.803 -8.157 0.153 1.00 0.52 H new ATOM 0 HA GLU A 42 7.028 -10.001 0.152 1.00 0.59 H new ATOM 0 HB2 GLU A 42 6.299 -7.447 -1.394 1.00 0.61 H new ATOM 0 HB3 GLU A 42 7.610 -8.510 -1.867 1.00 0.61 H new ATOM 0 HG2 GLU A 42 5.993 -10.427 -2.037 1.00 0.68 H new ATOM 0 HG3 GLU A 42 4.682 -9.364 -1.564 1.00 0.68 H new ATOM 673 N TYR A 43 7.799 -6.915 0.981 1.00 0.56 N ATOM 674 CA TYR A 43 8.867 -6.121 1.669 1.00 0.66 C ATOM 675 C TYR A 43 9.101 -6.671 3.084 1.00 0.73 C ATOM 676 O TYR A 43 10.211 -6.701 3.580 1.00 0.86 O ATOM 677 CB TYR A 43 8.323 -4.689 1.724 1.00 0.69 C ATOM 678 CG TYR A 43 9.465 -3.695 1.700 1.00 0.83 C ATOM 679 CD1 TYR A 43 10.472 -3.797 0.730 1.00 1.42 C ATOM 680 CD2 TYR A 43 9.510 -2.664 2.646 1.00 1.68 C ATOM 681 CE1 TYR A 43 11.522 -2.872 0.709 1.00 1.65 C ATOM 682 CE2 TYR A 43 10.560 -1.738 2.623 1.00 1.98 C ATOM 683 CZ TYR A 43 11.566 -1.842 1.655 1.00 1.59 C ATOM 684 OH TYR A 43 12.601 -0.929 1.632 1.00 2.03 O ATOM 0 H TYR A 43 6.980 -6.378 0.695 1.00 0.56 H new ATOM 0 HA TYR A 43 9.824 -6.169 1.149 1.00 0.66 H new ATOM 0 HB2 TYR A 43 7.659 -4.512 0.878 1.00 0.69 H new ATOM 0 HB3 TYR A 43 7.731 -4.552 2.629 1.00 0.69 H new ATOM 0 HD1 TYR A 43 10.437 -4.590 -0.002 1.00 1.42 H new ATOM 0 HD2 TYR A 43 8.735 -2.583 3.394 1.00 1.68 H new ATOM 0 HE1 TYR A 43 12.298 -2.953 -0.037 1.00 1.65 H new ATOM 0 HE2 TYR A 43 10.594 -0.943 3.353 1.00 1.98 H new ATOM 0 HH TYR A 43 12.289 -0.071 1.989 1.00 2.03 H new ATOM 694 N LYS A 44 8.047 -7.090 3.734 1.00 0.73 N ATOM 695 CA LYS A 44 8.158 -7.630 5.129 1.00 0.89 C ATOM 696 C LYS A 44 9.077 -8.856 5.180 1.00 0.98 C ATOM 697 O LYS A 44 9.838 -9.030 6.113 1.00 1.13 O ATOM 698 CB LYS A 44 6.730 -8.027 5.515 1.00 0.95 C ATOM 699 CG LYS A 44 6.707 -8.519 6.964 1.00 1.37 C ATOM 700 CD LYS A 44 5.278 -8.915 7.345 1.00 1.45 C ATOM 701 CE LYS A 44 5.244 -9.365 8.808 1.00 2.00 C ATOM 702 NZ LYS A 44 3.805 -9.621 9.100 1.00 2.12 N ATOM 0 H LYS A 44 7.100 -7.082 3.355 1.00 0.73 H new ATOM 0 HA LYS A 44 8.587 -6.893 5.808 1.00 0.89 H new ATOM 0 HB2 LYS A 44 6.061 -7.174 5.399 1.00 0.95 H new ATOM 0 HB3 LYS A 44 6.367 -8.810 4.849 1.00 0.95 H new ATOM 0 HG2 LYS A 44 7.376 -9.372 7.080 1.00 1.37 H new ATOM 0 HG3 LYS A 44 7.069 -7.737 7.631 1.00 1.37 H new ATOM 0 HD2 LYS A 44 4.604 -8.071 7.198 1.00 1.45 H new ATOM 0 HD3 LYS A 44 4.928 -9.719 6.698 1.00 1.45 H new ATOM 0 HE2 LYS A 44 5.843 -10.263 8.959 1.00 2.00 H new ATOM 0 HE3 LYS A 44 5.650 -8.597 9.467 1.00 2.00 H new ATOM 0 HZ1 LYS A 44 3.701 -9.934 10.086 1.00 2.12 H new ATOM 0 HZ2 LYS A 44 3.260 -8.747 8.955 1.00 2.12 H new ATOM 0 HZ3 LYS A 44 3.448 -10.361 8.463 1.00 2.12 H new ATOM 716 N GLU A 45 8.991 -9.716 4.201 1.00 0.96 N ATOM 717 CA GLU A 45 9.836 -10.951 4.202 1.00 1.12 C ATOM 718 C GLU A 45 11.328 -10.604 4.285 1.00 1.23 C ATOM 719 O GLU A 45 12.087 -11.294 4.941 1.00 1.40 O ATOM 720 CB GLU A 45 9.520 -11.656 2.882 1.00 1.12 C ATOM 721 CG GLU A 45 8.092 -12.215 2.935 1.00 1.13 C ATOM 722 CD GLU A 45 7.707 -12.841 1.585 1.00 1.70 C ATOM 723 OE1 GLU A 45 8.526 -12.824 0.677 1.00 2.07 O ATOM 724 OE2 GLU A 45 6.594 -13.329 1.484 1.00 2.41 O ATOM 0 H GLU A 45 8.371 -9.618 3.397 1.00 0.96 H new ATOM 0 HA GLU A 45 9.621 -11.581 5.065 1.00 1.12 H new ATOM 0 HB2 GLU A 45 9.619 -10.958 2.051 1.00 1.12 H new ATOM 0 HB3 GLU A 45 10.232 -12.462 2.707 1.00 1.12 H new ATOM 0 HG2 GLU A 45 8.018 -12.964 3.724 1.00 1.13 H new ATOM 0 HG3 GLU A 45 7.392 -11.418 3.185 1.00 1.13 H new ATOM 731 N LYS A 46 11.759 -9.559 3.624 1.00 1.19 N ATOM 732 CA LYS A 46 13.211 -9.199 3.671 1.00 1.38 C ATOM 733 C LYS A 46 13.652 -8.893 5.110 1.00 1.48 C ATOM 734 O LYS A 46 14.589 -9.484 5.614 1.00 1.64 O ATOM 735 CB LYS A 46 13.341 -7.943 2.806 1.00 1.36 C ATOM 736 CG LYS A 46 13.113 -8.296 1.333 1.00 1.34 C ATOM 737 CD LYS A 46 14.222 -9.233 0.850 1.00 1.84 C ATOM 738 CE LYS A 46 14.146 -9.367 -0.673 1.00 1.81 C ATOM 739 NZ LYS A 46 15.425 -10.021 -1.067 1.00 2.31 N ATOM 0 H LYS A 46 11.175 -8.944 3.058 1.00 1.19 H new ATOM 0 HA LYS A 46 13.838 -10.016 3.314 1.00 1.38 H new ATOM 0 HB2 LYS A 46 12.616 -7.195 3.126 1.00 1.36 H new ATOM 0 HB3 LYS A 46 14.330 -7.504 2.934 1.00 1.36 H new ATOM 0 HG2 LYS A 46 12.141 -8.773 1.210 1.00 1.34 H new ATOM 0 HG3 LYS A 46 13.101 -7.389 0.729 1.00 1.34 H new ATOM 0 HD2 LYS A 46 15.197 -8.843 1.144 1.00 1.84 H new ATOM 0 HD3 LYS A 46 14.116 -10.212 1.318 1.00 1.84 H new ATOM 0 HE2 LYS A 46 13.287 -9.967 -0.974 1.00 1.81 H new ATOM 0 HE3 LYS A 46 14.038 -8.393 -1.150 1.00 1.81 H new ATOM 0 HZ1 LYS A 46 15.447 -10.147 -2.099 1.00 2.31 H new ATOM 0 HZ2 LYS A 46 16.225 -9.424 -0.774 1.00 2.31 H new ATOM 0 HZ3 LYS A 46 15.497 -10.949 -0.603 1.00 2.31 H new ATOM 753 N THR A 47 12.990 -7.974 5.773 1.00 1.46 N ATOM 754 CA THR A 47 13.384 -7.633 7.180 1.00 1.61 C ATOM 755 C THR A 47 12.232 -6.970 7.954 1.00 1.64 C ATOM 756 O THR A 47 12.456 -6.342 8.972 1.00 1.83 O ATOM 757 CB THR A 47 14.549 -6.650 7.032 1.00 1.71 C ATOM 758 OG1 THR A 47 15.538 -7.216 6.182 1.00 2.51 O ATOM 759 CG2 THR A 47 15.163 -6.355 8.405 1.00 1.98 C ATOM 0 H THR A 47 12.198 -7.447 5.404 1.00 1.46 H new ATOM 0 HA THR A 47 13.650 -8.528 7.742 1.00 1.61 H new ATOM 0 HB THR A 47 14.181 -5.720 6.599 1.00 1.71 H new ATOM 0 HG1 THR A 47 15.474 -8.193 6.211 1.00 2.51 H new ATOM 0 HG21 THR A 47 15.991 -5.655 8.291 1.00 1.98 H new ATOM 0 HG22 THR A 47 14.406 -5.918 9.056 1.00 1.98 H new ATOM 0 HG23 THR A 47 15.530 -7.282 8.846 1.00 1.98 H new ATOM 767 N GLY A 48 11.013 -7.079 7.480 1.00 1.53 N ATOM 768 CA GLY A 48 9.874 -6.424 8.193 1.00 1.65 C ATOM 769 C GLY A 48 9.986 -4.905 8.044 1.00 1.57 C ATOM 770 O GLY A 48 9.704 -4.160 8.963 1.00 1.86 O ATOM 0 H GLY A 48 10.760 -7.591 6.635 1.00 1.53 H new ATOM 0 HA2 GLY A 48 8.926 -6.772 7.783 1.00 1.65 H new ATOM 0 HA3 GLY A 48 9.885 -6.699 9.248 1.00 1.65 H new ATOM 774 N GLN A 49 10.406 -4.446 6.893 1.00 1.30 N ATOM 775 CA GLN A 49 10.553 -2.974 6.670 1.00 1.38 C ATOM 776 C GLN A 49 9.203 -2.339 6.324 1.00 1.33 C ATOM 777 O GLN A 49 8.974 -1.182 6.611 1.00 1.59 O ATOM 778 CB GLN A 49 11.510 -2.851 5.481 1.00 1.34 C ATOM 779 CG GLN A 49 12.938 -3.167 5.928 1.00 1.56 C ATOM 780 CD GLN A 49 13.475 -2.008 6.768 1.00 2.10 C ATOM 781 OE1 GLN A 49 13.383 -2.026 7.979 1.00 2.70 O ATOM 782 NE2 GLN A 49 14.040 -0.994 6.170 1.00 2.50 N ATOM 0 H GLN A 49 10.655 -5.029 6.094 1.00 1.30 H new ATOM 0 HA GLN A 49 10.923 -2.464 7.560 1.00 1.38 H new ATOM 0 HB2 GLN A 49 11.208 -3.535 4.688 1.00 1.34 H new ATOM 0 HB3 GLN A 49 11.463 -1.843 5.068 1.00 1.34 H new ATOM 0 HG2 GLN A 49 12.953 -4.089 6.509 1.00 1.56 H new ATOM 0 HG3 GLN A 49 13.576 -3.327 5.059 1.00 1.56 H new ATOM 0 HE21 GLN A 49 14.117 -0.980 5.153 1.00 2.50 H new ATOM 0 HE22 GLN A 49 14.405 -0.216 6.720 1.00 2.50 H new ATOM 791 N GLU A 50 8.322 -3.102 5.706 1.00 1.22 N ATOM 792 CA GLU A 50 6.961 -2.601 5.295 1.00 1.34 C ATOM 793 C GLU A 50 7.005 -1.165 4.728 1.00 1.37 C ATOM 794 O GLU A 50 8.060 -0.607 4.491 1.00 1.68 O ATOM 795 CB GLU A 50 6.090 -2.693 6.561 1.00 1.52 C ATOM 796 CG GLU A 50 6.512 -1.653 7.607 1.00 1.63 C ATOM 797 CD GLU A 50 5.436 -1.561 8.690 1.00 1.95 C ATOM 798 OE1 GLU A 50 5.231 -2.547 9.379 1.00 2.37 O ATOM 799 OE2 GLU A 50 4.835 -0.506 8.812 1.00 2.32 O ATOM 0 H GLU A 50 8.495 -4.077 5.463 1.00 1.22 H new ATOM 0 HA GLU A 50 6.553 -3.201 4.482 1.00 1.34 H new ATOM 0 HB2 GLU A 50 5.044 -2.541 6.296 1.00 1.52 H new ATOM 0 HB3 GLU A 50 6.169 -3.693 6.987 1.00 1.52 H new ATOM 0 HG2 GLU A 50 7.468 -1.933 8.050 1.00 1.63 H new ATOM 0 HG3 GLU A 50 6.653 -0.681 7.134 1.00 1.63 H new ATOM 806 N TYR A 51 5.860 -0.581 4.483 1.00 1.36 N ATOM 807 CA TYR A 51 5.825 0.806 3.917 1.00 1.46 C ATOM 808 C TYR A 51 6.288 1.835 4.961 1.00 1.37 C ATOM 809 O TYR A 51 5.633 2.046 5.965 1.00 1.51 O ATOM 810 CB TYR A 51 4.355 1.037 3.527 1.00 1.76 C ATOM 811 CG TYR A 51 4.146 2.460 3.040 1.00 1.54 C ATOM 812 CD1 TYR A 51 5.046 3.040 2.135 1.00 2.01 C ATOM 813 CD2 TYR A 51 3.049 3.198 3.502 1.00 1.93 C ATOM 814 CE1 TYR A 51 4.848 4.354 1.694 1.00 2.28 C ATOM 815 CE2 TYR A 51 2.852 4.512 3.061 1.00 2.22 C ATOM 816 CZ TYR A 51 3.751 5.090 2.157 1.00 2.18 C ATOM 817 OH TYR A 51 3.557 6.385 1.724 1.00 2.77 O ATOM 0 H TYR A 51 4.946 -1.003 4.650 1.00 1.36 H new ATOM 0 HA TYR A 51 6.495 0.919 3.064 1.00 1.46 H new ATOM 0 HB2 TYR A 51 4.066 0.334 2.746 1.00 1.76 H new ATOM 0 HB3 TYR A 51 3.711 0.843 4.385 1.00 1.76 H new ATOM 0 HD1 TYR A 51 5.893 2.473 1.778 1.00 2.01 H new ATOM 0 HD2 TYR A 51 2.354 2.753 4.199 1.00 1.93 H new ATOM 0 HE1 TYR A 51 5.542 4.800 0.997 1.00 2.28 H new ATOM 0 HE2 TYR A 51 2.006 5.080 3.418 1.00 2.22 H new ATOM 0 HH TYR A 51 2.749 6.752 2.141 1.00 2.77 H new ATOM 827 N LYS A 52 7.392 2.499 4.712 1.00 1.79 N ATOM 828 CA LYS A 52 7.875 3.543 5.670 1.00 1.97 C ATOM 829 C LYS A 52 6.943 4.762 5.592 1.00 1.79 C ATOM 830 O LYS A 52 6.416 5.053 4.536 1.00 1.93 O ATOM 831 CB LYS A 52 9.287 3.907 5.203 1.00 2.70 C ATOM 832 CG LYS A 52 10.230 2.728 5.451 1.00 3.42 C ATOM 833 CD LYS A 52 10.616 2.681 6.931 1.00 3.91 C ATOM 834 CE LYS A 52 11.675 3.749 7.221 1.00 4.50 C ATOM 835 NZ LYS A 52 12.978 3.027 7.172 1.00 5.01 N ATOM 0 H LYS A 52 7.978 2.363 3.888 1.00 1.79 H new ATOM 0 HA LYS A 52 7.882 3.197 6.703 1.00 1.97 H new ATOM 0 HB2 LYS A 52 9.276 4.160 4.143 1.00 2.70 H new ATOM 0 HB3 LYS A 52 9.642 4.788 5.738 1.00 2.70 H new ATOM 0 HG2 LYS A 52 9.746 1.795 5.161 1.00 3.42 H new ATOM 0 HG3 LYS A 52 11.124 2.828 4.835 1.00 3.42 H new ATOM 0 HD2 LYS A 52 9.736 2.849 7.552 1.00 3.91 H new ATOM 0 HD3 LYS A 52 11.002 1.694 7.185 1.00 3.91 H new ATOM 0 HE2 LYS A 52 11.640 4.550 6.482 1.00 4.50 H new ATOM 0 HE3 LYS A 52 11.515 4.208 8.197 1.00 4.50 H new ATOM 0 HZ1 LYS A 52 13.752 3.695 7.362 1.00 5.01 H new ATOM 0 HZ2 LYS A 52 12.986 2.275 7.891 1.00 5.01 H new ATOM 0 HZ3 LYS A 52 13.107 2.606 6.230 1.00 5.01 H new ATOM 849 N PRO A 53 6.750 5.439 6.703 1.00 2.16 N ATOM 850 CA PRO A 53 5.854 6.617 6.708 1.00 2.66 C ATOM 851 C PRO A 53 6.565 7.865 6.191 1.00 2.84 C ATOM 852 O PRO A 53 6.079 8.531 5.295 1.00 3.45 O ATOM 853 CB PRO A 53 5.482 6.778 8.173 1.00 3.38 C ATOM 854 CG PRO A 53 6.608 6.156 8.944 1.00 3.44 C ATOM 855 CD PRO A 53 7.319 5.181 8.033 1.00 2.72 C ATOM 0 HA PRO A 53 4.990 6.484 6.058 1.00 2.66 H new ATOM 0 HB2 PRO A 53 5.362 7.829 8.434 1.00 3.38 H new ATOM 0 HB3 PRO A 53 4.536 6.284 8.394 1.00 3.38 H new ATOM 0 HG2 PRO A 53 7.299 6.923 9.294 1.00 3.44 H new ATOM 0 HG3 PRO A 53 6.227 5.643 9.827 1.00 3.44 H new ATOM 0 HD2 PRO A 53 8.397 5.343 8.042 1.00 2.72 H new ATOM 0 HD3 PRO A 53 7.149 4.150 8.344 1.00 2.72 H new ATOM 863 N GLY A 54 7.710 8.188 6.737 1.00 2.67 N ATOM 864 CA GLY A 54 8.442 9.396 6.257 1.00 2.91 C ATOM 865 C GLY A 54 9.189 9.114 4.951 1.00 2.78 C ATOM 866 O GLY A 54 9.880 9.975 4.444 1.00 3.07 O ATOM 0 H GLY A 54 8.166 7.671 7.489 1.00 2.67 H new ATOM 0 HA2 GLY A 54 7.738 10.214 6.106 1.00 2.91 H new ATOM 0 HA3 GLY A 54 9.149 9.722 7.020 1.00 2.91 H new ATOM 870 N ASN A 55 9.056 7.929 4.388 1.00 2.55 N ATOM 871 CA ASN A 55 9.764 7.614 3.100 1.00 2.74 C ATOM 872 C ASN A 55 11.271 7.937 3.195 1.00 2.67 C ATOM 873 O ASN A 55 11.665 9.076 3.041 1.00 2.81 O ATOM 874 CB ASN A 55 9.100 8.506 2.046 1.00 3.37 C ATOM 875 CG ASN A 55 7.777 7.878 1.601 1.00 3.63 C ATOM 876 OD1 ASN A 55 6.720 8.419 1.856 1.00 3.80 O ATOM 877 ND2 ASN A 55 7.792 6.753 0.939 1.00 4.09 N ATOM 0 H ASN A 55 8.489 7.169 4.765 1.00 2.55 H new ATOM 0 HA ASN A 55 9.688 6.554 2.856 1.00 2.74 H new ATOM 0 HB2 ASN A 55 8.922 9.500 2.456 1.00 3.37 H new ATOM 0 HB3 ASN A 55 9.762 8.628 1.189 1.00 3.37 H new ATOM 0 HD21 ASN A 55 6.916 6.328 0.636 1.00 4.09 H new ATOM 0 HD22 ASN A 55 8.680 6.299 0.725 1.00 4.09 H new ATOM 884 N PRO A 56 12.079 6.920 3.430 1.00 2.84 N ATOM 885 CA PRO A 56 13.544 7.137 3.524 1.00 3.03 C ATOM 886 C PRO A 56 14.177 7.728 2.235 1.00 3.34 C ATOM 887 O PRO A 56 15.128 8.478 2.353 1.00 4.10 O ATOM 888 CB PRO A 56 14.102 5.755 3.872 1.00 3.64 C ATOM 889 CG PRO A 56 13.049 4.788 3.445 1.00 3.89 C ATOM 890 CD PRO A 56 11.729 5.500 3.602 1.00 3.29 C ATOM 0 HA PRO A 56 13.786 7.890 4.274 1.00 3.03 H new ATOM 0 HB2 PRO A 56 15.042 5.568 3.353 1.00 3.64 H new ATOM 0 HB3 PRO A 56 14.305 5.670 4.940 1.00 3.64 H new ATOM 0 HG2 PRO A 56 13.203 4.478 2.411 1.00 3.89 H new ATOM 0 HG3 PRO A 56 13.079 3.886 4.056 1.00 3.89 H new ATOM 0 HD2 PRO A 56 11.005 5.172 2.856 1.00 3.29 H new ATOM 0 HD3 PRO A 56 11.286 5.312 4.580 1.00 3.29 H new ATOM 898 N PRO A 57 13.659 7.426 1.042 1.00 3.04 N ATOM 899 CA PRO A 57 14.262 8.026 -0.179 1.00 3.64 C ATOM 900 C PRO A 57 13.935 9.520 -0.255 1.00 4.29 C ATOM 901 O PRO A 57 12.761 9.846 -0.322 1.00 4.82 O ATOM 902 CB PRO A 57 13.604 7.273 -1.329 1.00 3.43 C ATOM 903 CG PRO A 57 12.311 6.791 -0.772 1.00 2.93 C ATOM 904 CD PRO A 57 12.540 6.524 0.687 1.00 2.55 C ATOM 905 OXT PRO A 57 14.863 10.312 -0.244 1.00 4.61 O ATOM 0 HA PRO A 57 15.349 7.945 -0.196 1.00 3.64 H new ATOM 0 HB2 PRO A 57 13.447 7.923 -2.190 1.00 3.43 H new ATOM 0 HB3 PRO A 57 14.225 6.443 -1.666 1.00 3.43 H new ATOM 0 HG2 PRO A 57 11.528 7.537 -0.910 1.00 2.93 H new ATOM 0 HG3 PRO A 57 11.983 5.886 -1.284 1.00 2.93 H new ATOM 0 HD2 PRO A 57 11.650 6.740 1.277 1.00 2.55 H new ATOM 0 HD3 PRO A 57 12.796 5.480 0.867 1.00 2.55 H new TER 913 PRO A 57