USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 437 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 33 LYS NZ :NH3+ -125:sc= 1.27 (180deg=0) USER MOD Set 1.2: A 34 THR OG1 : rot 180:sc= 1.05 USER MOD Set 2.1: A 12 ASN : amide:sc= -1.37! C(o=-1.4!,f=-5.1!) USER MOD Set 2.2: A 43 ASN : amide:sc= 0 X(o=-1.4,f=-1.6) USER MOD Single : A 3 GLN : amide:sc= -5.27! C(o=-5.3!,f=-9.3!) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 GLN :FLIP amide:sc= -0.439 F(o=-1.1,f=-0.44) USER MOD Single : A 10 SER OG : rot 89:sc= 0.731 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -161:sc= -0.106 (180deg=-0.441) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 20:sc= 0.622 USER MOD Single : A 21 THR OG1 : rot 160:sc= 0.939 USER MOD Single : A 22 ASN : amide:sc= -0.0783 K(o=-0.078,f=-4.6!) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 166:sc= 0.00751 USER MOD Single : A 25 TYR OH : rot -121:sc= 1.29 USER MOD Single : A 27 LYS NZ :NH3+ -148:sc= -1.62 (180deg=-2.94!) USER MOD Single : A 29 THR OG1 : rot -28:sc= 0.303 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot -73:sc= 0.345 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -0.0185 K(o=-0.019,f=-1) USER MOD Single : A 48 LYS NZ :NH3+ -170:sc=-0.00334 (180deg=-0.119) USER MOD Single : A 49 THR OG1 : rot -170:sc= -0.0609 USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 THR OG1 : rot -54:sc= 1.1 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 14.790 -10.333 1.822 1.00 4.91 N ATOM 2 CA PRO A 1 14.359 -9.002 2.282 1.00 4.78 C ATOM 3 C PRO A 1 15.561 -8.178 2.719 1.00 3.86 C ATOM 4 O PRO A 1 16.613 -8.726 3.039 1.00 4.22 O ATOM 5 CB PRO A 1 13.384 -9.182 3.435 1.00 5.77 C ATOM 6 CG PRO A 1 13.176 -10.660 3.508 1.00 6.32 C ATOM 7 CD PRO A 1 13.704 -11.243 2.212 1.00 5.89 C ATOM 0 H2 PRO A 1 15.673 -10.605 2.255 1.00 4.91 H new ATOM 0 H3 PRO A 1 14.937 -10.345 0.813 1.00 4.91 H new ATOM 0 HA PRO A 1 13.869 -8.468 1.468 1.00 4.78 H new ATOM 0 HB2 PRO A 1 13.792 -8.790 4.367 1.00 5.77 H new ATOM 0 HB3 PRO A 1 12.447 -8.656 3.251 1.00 5.77 H new ATOM 0 HG2 PRO A 1 13.702 -11.082 4.364 1.00 6.32 H new ATOM 0 HG3 PRO A 1 12.119 -10.896 3.635 1.00 6.32 H new ATOM 0 HD2 PRO A 1 14.069 -12.261 2.353 1.00 5.89 H new ATOM 0 HD3 PRO A 1 12.927 -11.285 1.449 1.00 5.89 H new ATOM 17 N ALA A 2 15.407 -6.864 2.707 1.00 3.11 N ATOM 18 CA ALA A 2 16.496 -5.967 3.065 1.00 2.57 C ATOM 19 C ALA A 2 16.189 -5.210 4.348 1.00 1.86 C ATOM 20 O ALA A 2 16.946 -5.270 5.314 1.00 1.98 O ATOM 21 CB ALA A 2 16.766 -4.995 1.927 1.00 3.02 C ATOM 0 H ALA A 2 14.538 -6.394 2.453 1.00 3.11 H new ATOM 0 HA ALA A 2 17.388 -6.568 3.239 1.00 2.57 H new ATOM 0 HB1 ALA A 2 17.582 -4.328 2.204 1.00 3.02 H new ATOM 0 HB2 ALA A 2 17.040 -5.551 1.031 1.00 3.02 H new ATOM 0 HB3 ALA A 2 15.869 -4.408 1.729 1.00 3.02 H new ATOM 27 N GLN A 3 15.079 -4.488 4.347 1.00 1.51 N ATOM 28 CA GLN A 3 14.675 -3.692 5.495 1.00 1.49 C ATOM 29 C GLN A 3 13.858 -4.521 6.465 1.00 1.40 C ATOM 30 O GLN A 3 14.332 -4.931 7.526 1.00 1.83 O ATOM 31 CB GLN A 3 13.824 -2.491 5.064 1.00 1.80 C ATOM 32 CG GLN A 3 13.918 -2.121 3.591 1.00 2.02 C ATOM 33 CD GLN A 3 13.276 -3.136 2.670 1.00 2.86 C ATOM 34 OE1 GLN A 3 12.342 -3.842 3.057 1.00 3.29 O ATOM 35 NE2 GLN A 3 13.783 -3.228 1.454 1.00 3.66 N ATOM 0 H GLN A 3 14.437 -4.437 3.556 1.00 1.51 H new ATOM 0 HA GLN A 3 15.589 -3.343 5.977 1.00 1.49 H new ATOM 0 HB2 GLN A 3 12.781 -2.701 5.303 1.00 1.80 H new ATOM 0 HB3 GLN A 3 14.119 -1.626 5.658 1.00 1.80 H new ATOM 0 HG2 GLN A 3 13.443 -1.152 3.437 1.00 2.02 H new ATOM 0 HG3 GLN A 3 14.968 -2.009 3.319 1.00 2.02 H new ATOM 0 HE21 GLN A 3 14.556 -2.623 1.177 1.00 3.66 H new ATOM 0 HE22 GLN A 3 13.401 -3.904 0.792 1.00 3.66 H new ATOM 44 N ASP A 4 12.622 -4.761 6.071 1.00 1.13 N ATOM 45 CA ASP A 4 11.641 -5.423 6.913 1.00 1.09 C ATOM 46 C ASP A 4 10.530 -5.986 6.030 1.00 0.93 C ATOM 47 O ASP A 4 10.725 -6.177 4.829 1.00 1.22 O ATOM 48 CB ASP A 4 11.079 -4.410 7.928 1.00 1.25 C ATOM 49 CG ASP A 4 10.214 -5.024 9.012 1.00 1.14 C ATOM 50 OD1 ASP A 4 10.783 -5.583 9.972 1.00 1.28 O ATOM 51 OD2 ASP A 4 8.975 -4.961 8.902 1.00 1.31 O ATOM 0 H ASP A 4 12.267 -4.501 5.151 1.00 1.13 H new ATOM 0 HA ASP A 4 12.101 -6.244 7.463 1.00 1.09 H new ATOM 0 HB2 ASP A 4 11.911 -3.885 8.398 1.00 1.25 H new ATOM 0 HB3 ASP A 4 10.493 -3.664 7.392 1.00 1.25 H new ATOM 56 N TYR A 5 9.369 -6.224 6.600 1.00 0.75 N ATOM 57 CA TYR A 5 8.232 -6.715 5.841 1.00 0.60 C ATOM 58 C TYR A 5 7.454 -5.539 5.272 1.00 0.61 C ATOM 59 O TYR A 5 6.700 -5.684 4.319 1.00 0.64 O ATOM 60 CB TYR A 5 7.330 -7.575 6.729 1.00 0.61 C ATOM 61 CG TYR A 5 8.069 -8.710 7.399 1.00 0.74 C ATOM 62 CD1 TYR A 5 8.529 -9.793 6.663 1.00 0.81 C ATOM 63 CD2 TYR A 5 8.322 -8.690 8.766 1.00 1.09 C ATOM 64 CE1 TYR A 5 9.217 -10.825 7.268 1.00 1.04 C ATOM 65 CE2 TYR A 5 9.014 -9.718 9.378 1.00 1.36 C ATOM 66 CZ TYR A 5 9.457 -10.784 8.624 1.00 1.27 C ATOM 67 OH TYR A 5 10.153 -11.808 9.226 1.00 1.58 O ATOM 0 H TYR A 5 9.184 -6.085 7.593 1.00 0.75 H new ATOM 0 HA TYR A 5 8.591 -7.335 5.019 1.00 0.60 H new ATOM 0 HB2 TYR A 5 6.874 -6.945 7.493 1.00 0.61 H new ATOM 0 HB3 TYR A 5 6.519 -7.983 6.126 1.00 0.61 H new ATOM 0 HD1 TYR A 5 8.346 -9.829 5.599 1.00 0.81 H new ATOM 0 HD2 TYR A 5 7.972 -7.858 9.359 1.00 1.09 H new ATOM 0 HE1 TYR A 5 9.566 -11.662 6.681 1.00 1.04 H new ATOM 0 HE2 TYR A 5 9.207 -9.687 10.440 1.00 1.36 H new ATOM 0 HH TYR A 5 10.238 -11.626 10.185 1.00 1.58 H new ATOM 77 N ARG A 6 7.704 -4.363 5.835 1.00 0.70 N ATOM 78 CA ARG A 6 6.965 -3.144 5.496 1.00 0.76 C ATOM 79 C ARG A 6 7.238 -2.647 4.071 1.00 0.74 C ATOM 80 O ARG A 6 6.623 -1.680 3.626 1.00 0.87 O ATOM 81 CB ARG A 6 7.304 -2.053 6.502 1.00 0.92 C ATOM 82 CG ARG A 6 8.770 -1.687 6.503 1.00 0.99 C ATOM 83 CD ARG A 6 9.108 -0.771 7.663 1.00 1.23 C ATOM 84 NE ARG A 6 8.789 -1.397 8.944 1.00 1.97 N ATOM 85 CZ ARG A 6 8.950 -0.810 10.127 1.00 2.35 C ATOM 86 NH1 ARG A 6 9.452 0.418 10.204 1.00 2.13 N ATOM 87 NH2 ARG A 6 8.611 -1.458 11.235 1.00 3.18 N ATOM 0 H ARG A 6 8.426 -4.223 6.542 1.00 0.70 H new ATOM 0 HA ARG A 6 5.904 -3.389 5.539 1.00 0.76 H new ATOM 0 HB2 ARG A 6 6.713 -1.164 6.279 1.00 0.92 H new ATOM 0 HB3 ARG A 6 7.017 -2.384 7.500 1.00 0.92 H new ATOM 0 HG2 ARG A 6 9.373 -2.593 6.564 1.00 0.99 H new ATOM 0 HG3 ARG A 6 9.025 -1.197 5.563 1.00 0.99 H new ATOM 0 HD2 ARG A 6 10.168 -0.519 7.633 1.00 1.23 H new ATOM 0 HD3 ARG A 6 8.555 0.163 7.565 1.00 1.23 H new ATOM 0 HE ARG A 6 8.418 -2.347 8.930 1.00 1.97 H new ATOM 0 HH11 ARG A 6 9.716 0.915 9.353 1.00 2.13 H new ATOM 0 HH12 ARG A 6 9.573 0.863 11.114 1.00 2.13 H new ATOM 0 HH21 ARG A 6 8.229 -2.402 11.177 1.00 3.18 H new ATOM 0 HH22 ARG A 6 8.733 -1.012 12.144 1.00 3.18 H new ATOM 101 N CYS A 7 8.152 -3.292 3.359 1.00 0.64 N ATOM 102 CA CYS A 7 8.436 -2.909 1.979 1.00 0.62 C ATOM 103 C CYS A 7 8.042 -4.038 1.026 1.00 0.69 C ATOM 104 O CYS A 7 8.241 -3.961 -0.185 1.00 0.92 O ATOM 105 CB CYS A 7 9.915 -2.544 1.826 1.00 0.64 C ATOM 106 SG CYS A 7 10.369 -1.779 0.231 1.00 0.61 S ATOM 0 H CYS A 7 8.705 -4.075 3.707 1.00 0.64 H new ATOM 0 HA CYS A 7 7.844 -2.030 1.723 1.00 0.62 H new ATOM 0 HB2 CYS A 7 10.188 -1.860 2.629 1.00 0.64 H new ATOM 0 HB3 CYS A 7 10.511 -3.447 1.960 1.00 0.64 H new ATOM 111 N GLN A 8 7.464 -5.090 1.584 1.00 0.76 N ATOM 112 CA GLN A 8 6.924 -6.174 0.784 1.00 0.92 C ATOM 113 C GLN A 8 5.438 -6.317 1.076 1.00 0.97 C ATOM 114 O GLN A 8 4.608 -5.947 0.245 1.00 1.43 O ATOM 115 CB GLN A 8 7.692 -7.487 1.025 1.00 1.02 C ATOM 116 CG GLN A 8 8.129 -7.703 2.465 1.00 0.84 C ATOM 117 CD GLN A 8 8.930 -8.977 2.656 1.00 1.17 C ATOM 118 OE1 GLN A 8 9.866 -8.951 3.592 1.00 1.77 O flip ATOM 119 NE2 GLN A 8 8.720 -9.970 1.961 1.00 1.57 N flip ATOM 0 H GLN A 8 7.357 -5.215 2.591 1.00 0.76 H new ATOM 0 HA GLN A 8 7.049 -5.939 -0.273 1.00 0.92 H new ATOM 0 HB2 GLN A 8 7.063 -8.323 0.720 1.00 1.02 H new ATOM 0 HB3 GLN A 8 8.574 -7.501 0.384 1.00 1.02 H new ATOM 0 HG2 GLN A 8 8.728 -6.852 2.789 1.00 0.84 H new ATOM 0 HG3 GLN A 8 7.248 -7.735 3.106 1.00 0.84 H new ATOM 0 HE21 GLN A 8 7.989 -9.950 1.250 1.00 1.57 H new ATOM 0 HE22 GLN A 8 9.277 -10.814 2.096 1.00 1.57 H new ATOM 128 N LEU A 9 5.120 -6.811 2.268 1.00 0.85 N ATOM 129 CA LEU A 9 3.740 -6.854 2.763 1.00 0.98 C ATOM 130 C LEU A 9 2.789 -7.533 1.778 1.00 1.06 C ATOM 131 O LEU A 9 3.203 -8.276 0.884 1.00 1.30 O ATOM 132 CB LEU A 9 3.251 -5.426 3.032 1.00 1.22 C ATOM 133 CG LEU A 9 3.951 -4.699 4.175 1.00 1.55 C ATOM 134 CD1 LEU A 9 3.582 -3.226 4.168 1.00 1.99 C ATOM 135 CD2 LEU A 9 3.588 -5.333 5.508 1.00 1.79 C ATOM 0 H LEU A 9 5.806 -7.193 2.920 1.00 0.85 H new ATOM 0 HA LEU A 9 3.740 -7.442 3.681 1.00 0.98 H new ATOM 0 HB2 LEU A 9 3.375 -4.840 2.121 1.00 1.22 H new ATOM 0 HB3 LEU A 9 2.183 -5.460 3.246 1.00 1.22 H new ATOM 0 HG LEU A 9 5.028 -4.786 4.034 1.00 1.55 H new ATOM 0 HD11 LEU A 9 4.089 -2.720 4.989 1.00 1.99 H new ATOM 0 HD12 LEU A 9 3.888 -2.779 3.222 1.00 1.99 H new ATOM 0 HD13 LEU A 9 2.504 -3.120 4.287 1.00 1.99 H new ATOM 0 HD21 LEU A 9 4.096 -4.803 6.313 1.00 1.79 H new ATOM 0 HD22 LEU A 9 2.510 -5.274 5.658 1.00 1.79 H new ATOM 0 HD23 LEU A 9 3.898 -6.378 5.510 1.00 1.79 H new ATOM 147 N SER A 10 1.506 -7.283 1.972 1.00 1.32 N ATOM 148 CA SER A 10 0.484 -7.745 1.063 1.00 1.64 C ATOM 149 C SER A 10 -0.466 -6.598 0.741 1.00 1.14 C ATOM 150 O SER A 10 -0.952 -5.915 1.643 1.00 1.14 O ATOM 151 CB SER A 10 -0.277 -8.915 1.683 1.00 2.35 C ATOM 152 OG SER A 10 -0.799 -8.577 2.962 1.00 2.44 O ATOM 0 H SER A 10 1.148 -6.753 2.767 1.00 1.32 H new ATOM 0 HA SER A 10 0.948 -8.089 0.139 1.00 1.64 H new ATOM 0 HB2 SER A 10 -1.092 -9.211 1.023 1.00 2.35 H new ATOM 0 HB3 SER A 10 0.387 -9.775 1.775 1.00 2.35 H new ATOM 0 HG SER A 10 -1.690 -8.182 2.858 1.00 2.44 H new ATOM 158 N ARG A 11 -0.689 -6.356 -0.541 1.00 0.86 N ATOM 159 CA ARG A 11 -1.668 -5.364 -0.960 1.00 0.60 C ATOM 160 C ARG A 11 -3.058 -5.988 -0.929 1.00 1.01 C ATOM 161 O ARG A 11 -3.237 -7.110 -0.459 1.00 1.95 O ATOM 162 CB ARG A 11 -1.365 -4.840 -2.364 1.00 0.47 C ATOM 163 CG ARG A 11 -1.346 -5.919 -3.403 1.00 0.68 C ATOM 164 CD ARG A 11 -0.023 -5.952 -4.153 1.00 0.82 C ATOM 165 NE ARG A 11 0.334 -7.313 -4.565 1.00 1.15 N ATOM 166 CZ ARG A 11 0.690 -7.676 -5.800 1.00 1.22 C ATOM 167 NH1 ARG A 11 0.660 -6.813 -6.806 1.00 1.36 N ATOM 168 NH2 ARG A 11 1.056 -8.928 -6.029 1.00 1.59 N ATOM 0 H ARG A 11 -0.209 -6.830 -1.306 1.00 0.86 H new ATOM 0 HA ARG A 11 -1.621 -4.520 -0.272 1.00 0.60 H new ATOM 0 HB2 ARG A 11 -2.113 -4.095 -2.636 1.00 0.47 H new ATOM 0 HB3 ARG A 11 -0.399 -4.335 -2.356 1.00 0.47 H new ATOM 0 HG2 ARG A 11 -1.520 -6.885 -2.928 1.00 0.68 H new ATOM 0 HG3 ARG A 11 -2.161 -5.759 -4.109 1.00 0.68 H new ATOM 0 HD2 ARG A 11 -0.087 -5.311 -5.032 1.00 0.82 H new ATOM 0 HD3 ARG A 11 0.765 -5.545 -3.519 1.00 0.82 H new ATOM 0 HE ARG A 11 0.308 -8.041 -3.851 1.00 1.15 H new ATOM 0 HH11 ARG A 11 0.361 -5.851 -6.644 1.00 1.36 H new ATOM 0 HH12 ARG A 11 0.936 -7.111 -7.742 1.00 1.36 H new ATOM 0 HH21 ARG A 11 1.064 -9.605 -5.266 1.00 1.59 H new ATOM 0 HH22 ARG A 11 1.330 -9.216 -6.969 1.00 1.59 H new ATOM 182 N ASN A 12 -4.032 -5.273 -1.450 1.00 1.11 N ATOM 183 CA ASN A 12 -5.402 -5.752 -1.462 1.00 1.54 C ATOM 184 C ASN A 12 -6.103 -5.283 -2.719 1.00 2.46 C ATOM 185 O ASN A 12 -5.613 -4.403 -3.429 1.00 3.24 O ATOM 186 CB ASN A 12 -6.147 -5.308 -0.194 1.00 1.47 C ATOM 187 CG ASN A 12 -7.609 -5.706 -0.152 1.00 2.04 C ATOM 188 OD1 ASN A 12 -8.489 -4.908 -0.458 1.00 2.41 O ATOM 189 ND2 ASN A 12 -7.873 -6.946 0.212 1.00 2.46 N ATOM 0 H ASN A 12 -3.902 -4.354 -1.873 1.00 1.11 H new ATOM 0 HA ASN A 12 -5.397 -6.842 -1.466 1.00 1.54 H new ATOM 0 HB2 ASN A 12 -5.643 -5.731 0.675 1.00 1.47 H new ATOM 0 HB3 ASN A 12 -6.076 -4.224 -0.107 1.00 1.47 H new ATOM 0 HD21 ASN A 12 -8.839 -7.273 0.247 1.00 2.46 H new ATOM 0 HD22 ASN A 12 -7.112 -7.578 0.459 1.00 2.46 H new ATOM 196 N TYR A 13 -7.242 -5.882 -2.971 1.00 2.68 N ATOM 197 CA TYR A 13 -7.935 -5.744 -4.247 1.00 3.82 C ATOM 198 C TYR A 13 -9.368 -5.299 -4.060 1.00 3.96 C ATOM 199 O TYR A 13 -10.048 -4.934 -5.024 1.00 4.74 O ATOM 200 CB TYR A 13 -7.921 -7.080 -4.958 1.00 4.60 C ATOM 201 CG TYR A 13 -7.426 -7.006 -6.381 1.00 5.77 C ATOM 202 CD1 TYR A 13 -6.073 -6.875 -6.656 1.00 6.23 C ATOM 203 CD2 TYR A 13 -8.311 -7.070 -7.450 1.00 6.53 C ATOM 204 CE1 TYR A 13 -5.614 -6.808 -7.954 1.00 7.38 C ATOM 205 CE2 TYR A 13 -7.858 -7.002 -8.753 1.00 7.65 C ATOM 206 CZ TYR A 13 -6.521 -6.869 -9.002 1.00 8.05 C ATOM 207 OH TYR A 13 -6.050 -6.802 -10.292 1.00 9.21 O ATOM 0 H TYR A 13 -7.723 -6.482 -2.301 1.00 2.68 H new ATOM 0 HA TYR A 13 -7.420 -4.984 -4.835 1.00 3.82 H new ATOM 0 HB2 TYR A 13 -7.291 -7.772 -4.399 1.00 4.60 H new ATOM 0 HB3 TYR A 13 -8.929 -7.494 -4.955 1.00 4.60 H new ATOM 0 HD1 TYR A 13 -5.367 -6.825 -5.840 1.00 6.23 H new ATOM 0 HD2 TYR A 13 -9.369 -7.174 -7.259 1.00 6.53 H new ATOM 0 HE1 TYR A 13 -4.557 -6.709 -8.153 1.00 7.38 H new ATOM 0 HE2 TYR A 13 -8.559 -7.054 -9.573 1.00 7.65 H new ATOM 0 HH TYR A 13 -6.802 -6.858 -10.918 1.00 9.21 H new ATOM 217 N GLY A 14 -9.814 -5.367 -2.821 1.00 3.45 N ATOM 218 CA GLY A 14 -11.173 -4.999 -2.478 1.00 3.64 C ATOM 219 C GLY A 14 -11.585 -3.651 -3.037 1.00 3.52 C ATOM 220 O GLY A 14 -10.835 -2.674 -2.958 1.00 3.49 O ATOM 0 H GLY A 14 -9.250 -5.676 -2.030 1.00 3.45 H new ATOM 0 HA2 GLY A 14 -11.855 -5.764 -2.851 1.00 3.64 H new ATOM 0 HA3 GLY A 14 -11.275 -4.982 -1.393 1.00 3.64 H new ATOM 224 N LYS A 15 -12.790 -3.610 -3.587 1.00 3.84 N ATOM 225 CA LYS A 15 -13.303 -2.424 -4.263 1.00 4.12 C ATOM 226 C LYS A 15 -13.466 -1.282 -3.289 1.00 3.84 C ATOM 227 O LYS A 15 -12.806 -0.253 -3.391 1.00 4.21 O ATOM 228 CB LYS A 15 -14.652 -2.716 -4.900 1.00 4.69 C ATOM 229 CG LYS A 15 -14.749 -4.097 -5.515 1.00 5.33 C ATOM 230 CD LYS A 15 -13.901 -4.219 -6.768 1.00 6.21 C ATOM 231 CE LYS A 15 -14.457 -3.367 -7.896 1.00 7.00 C ATOM 232 NZ LYS A 15 -15.840 -3.771 -8.266 1.00 7.51 N ATOM 0 H LYS A 15 -13.440 -4.396 -3.578 1.00 3.84 H new ATOM 0 HA LYS A 15 -12.584 -2.146 -5.034 1.00 4.12 H new ATOM 0 HB2 LYS A 15 -15.431 -2.609 -4.145 1.00 4.69 H new ATOM 0 HB3 LYS A 15 -14.849 -1.970 -5.670 1.00 4.69 H new ATOM 0 HG2 LYS A 15 -14.430 -4.842 -4.786 1.00 5.33 H new ATOM 0 HG3 LYS A 15 -15.789 -4.314 -5.758 1.00 5.33 H new ATOM 0 HD2 LYS A 15 -12.878 -3.913 -6.549 1.00 6.21 H new ATOM 0 HD3 LYS A 15 -13.861 -5.262 -7.083 1.00 6.21 H new ATOM 0 HE2 LYS A 15 -14.453 -2.319 -7.596 1.00 7.00 H new ATOM 0 HE3 LYS A 15 -13.809 -3.451 -8.768 1.00 7.00 H new ATOM 0 HZ1 LYS A 15 -16.065 -3.410 -9.215 1.00 7.51 H new ATOM 0 HZ2 LYS A 15 -15.911 -4.809 -8.264 1.00 7.51 H new ATOM 0 HZ3 LYS A 15 -16.513 -3.377 -7.578 1.00 7.51 H new ATOM 246 N GLY A 16 -14.348 -1.490 -2.339 1.00 3.49 N ATOM 247 CA GLY A 16 -14.619 -0.476 -1.348 1.00 3.43 C ATOM 248 C GLY A 16 -16.036 -0.541 -0.826 1.00 3.36 C ATOM 249 O GLY A 16 -16.941 -0.996 -1.522 1.00 4.06 O ATOM 0 H GLY A 16 -14.888 -2.349 -2.232 1.00 3.49 H new ATOM 0 HA2 GLY A 16 -13.923 -0.590 -0.517 1.00 3.43 H new ATOM 0 HA3 GLY A 16 -14.440 0.508 -1.781 1.00 3.43 H new ATOM 253 N SER A 17 -16.214 -0.100 0.406 1.00 2.69 N ATOM 254 CA SER A 17 -17.526 -0.050 1.025 1.00 2.83 C ATOM 255 C SER A 17 -17.781 1.333 1.609 1.00 2.40 C ATOM 256 O SER A 17 -18.861 1.907 1.460 1.00 2.85 O ATOM 257 CB SER A 17 -17.615 -1.128 2.099 1.00 2.99 C ATOM 258 OG SER A 17 -16.421 -1.174 2.863 1.00 2.53 O ATOM 0 H SER A 17 -15.457 0.232 1.003 1.00 2.69 H new ATOM 0 HA SER A 17 -18.294 -0.239 0.275 1.00 2.83 H new ATOM 0 HB2 SER A 17 -18.464 -0.928 2.753 1.00 2.99 H new ATOM 0 HB3 SER A 17 -17.793 -2.098 1.634 1.00 2.99 H new ATOM 0 HG SER A 17 -16.498 -1.871 3.548 1.00 2.53 H new ATOM 264 N GLY A 18 -16.775 1.850 2.286 1.00 1.74 N ATOM 265 CA GLY A 18 -16.801 3.221 2.750 1.00 1.70 C ATOM 266 C GLY A 18 -15.918 4.100 1.892 1.00 1.52 C ATOM 267 O GLY A 18 -16.172 5.293 1.744 1.00 2.34 O ATOM 0 H GLY A 18 -15.926 1.338 2.527 1.00 1.74 H new ATOM 0 HA2 GLY A 18 -17.824 3.596 2.729 1.00 1.70 H new ATOM 0 HA3 GLY A 18 -16.466 3.264 3.786 1.00 1.70 H new ATOM 271 N SER A 19 -14.884 3.473 1.322 1.00 1.01 N ATOM 272 CA SER A 19 -13.927 4.103 0.398 1.00 0.80 C ATOM 273 C SER A 19 -13.219 5.324 0.984 1.00 0.84 C ATOM 274 O SER A 19 -13.816 6.363 1.247 1.00 1.18 O ATOM 275 CB SER A 19 -14.566 4.441 -0.954 1.00 0.86 C ATOM 276 OG SER A 19 -15.767 5.182 -0.826 1.00 1.02 O ATOM 0 H SER A 19 -14.682 2.488 1.493 1.00 1.01 H new ATOM 0 HA SER A 19 -13.157 3.349 0.233 1.00 0.80 H new ATOM 0 HB2 SER A 19 -13.856 5.010 -1.554 1.00 0.86 H new ATOM 0 HB3 SER A 19 -14.771 3.517 -1.495 1.00 0.86 H new ATOM 0 HG SER A 19 -15.795 5.610 0.055 1.00 1.02 H new ATOM 282 N PHE A 20 -11.919 5.175 1.156 1.00 0.78 N ATOM 283 CA PHE A 20 -11.071 6.212 1.709 1.00 0.93 C ATOM 284 C PHE A 20 -10.075 6.705 0.672 1.00 0.85 C ATOM 285 O PHE A 20 -9.774 7.895 0.588 1.00 1.66 O ATOM 286 CB PHE A 20 -10.320 5.640 2.903 1.00 1.06 C ATOM 287 CG PHE A 20 -11.138 5.564 4.158 1.00 1.51 C ATOM 288 CD1 PHE A 20 -12.008 4.508 4.371 1.00 2.13 C ATOM 289 CD2 PHE A 20 -11.039 6.551 5.126 1.00 1.83 C ATOM 290 CE1 PHE A 20 -12.761 4.436 5.526 1.00 2.78 C ATOM 291 CE2 PHE A 20 -11.789 6.483 6.284 1.00 2.48 C ATOM 292 CZ PHE A 20 -12.657 5.419 6.479 1.00 2.89 C ATOM 0 H PHE A 20 -11.417 4.321 0.913 1.00 0.78 H new ATOM 0 HA PHE A 20 -11.690 7.055 2.016 1.00 0.93 H new ATOM 0 HB2 PHE A 20 -9.965 4.640 2.651 1.00 1.06 H new ATOM 0 HB3 PHE A 20 -9.439 6.253 3.092 1.00 1.06 H new ATOM 0 HD1 PHE A 20 -12.099 3.732 3.625 1.00 2.13 H new ATOM 0 HD2 PHE A 20 -10.368 7.383 4.973 1.00 1.83 H new ATOM 0 HE1 PHE A 20 -13.433 3.605 5.680 1.00 2.78 H new ATOM 0 HE2 PHE A 20 -11.700 7.255 7.034 1.00 2.48 H new ATOM 0 HZ PHE A 20 -13.251 5.364 7.380 1.00 2.89 H new ATOM 302 N THR A 21 -9.586 5.762 -0.109 1.00 0.73 N ATOM 303 CA THR A 21 -8.558 6.002 -1.119 1.00 0.54 C ATOM 304 C THR A 21 -7.229 6.292 -0.458 1.00 0.43 C ATOM 305 O THR A 21 -6.900 7.430 -0.115 1.00 0.56 O ATOM 306 CB THR A 21 -8.899 7.138 -2.083 1.00 0.65 C ATOM 307 OG1 THR A 21 -10.308 7.129 -2.367 1.00 0.84 O ATOM 308 CG2 THR A 21 -8.114 6.965 -3.378 1.00 0.58 C ATOM 0 H THR A 21 -9.892 4.790 -0.064 1.00 0.73 H new ATOM 0 HA THR A 21 -8.501 5.088 -1.709 1.00 0.54 H new ATOM 0 HB THR A 21 -8.632 8.090 -1.624 1.00 0.65 H new ATOM 0 HG1 THR A 21 -10.579 8.008 -2.705 1.00 0.84 H new ATOM 0 HG21 THR A 21 -8.359 7.776 -4.063 1.00 0.58 H new ATOM 0 HG22 THR A 21 -7.046 6.983 -3.161 1.00 0.58 H new ATOM 0 HG23 THR A 21 -8.375 6.011 -3.837 1.00 0.58 H new ATOM 316 N ASN A 22 -6.493 5.230 -0.274 1.00 0.31 N ATOM 317 CA ASN A 22 -5.183 5.266 0.321 1.00 0.25 C ATOM 318 C ASN A 22 -4.252 4.562 -0.645 1.00 0.24 C ATOM 319 O ASN A 22 -4.713 4.023 -1.654 1.00 0.28 O ATOM 320 CB ASN A 22 -5.218 4.571 1.684 1.00 0.34 C ATOM 321 CG ASN A 22 -6.074 5.329 2.686 1.00 0.51 C ATOM 322 OD1 ASN A 22 -6.748 4.731 3.523 1.00 1.01 O ATOM 323 ND2 ASN A 22 -6.043 6.653 2.618 1.00 1.12 N ATOM 0 H ASN A 22 -6.794 4.292 -0.540 1.00 0.31 H new ATOM 0 HA ASN A 22 -4.839 6.286 0.494 1.00 0.25 H new ATOM 0 HB2 ASN A 22 -5.607 3.560 1.566 1.00 0.34 H new ATOM 0 HB3 ASN A 22 -4.203 4.479 2.070 1.00 0.34 H new ATOM 0 HD21 ASN A 22 -6.590 7.210 3.274 1.00 1.12 H new ATOM 0 HD22 ASN A 22 -5.472 7.114 1.910 1.00 1.12 H new ATOM 330 N TYR A 23 -2.973 4.559 -0.372 1.00 0.25 N ATOM 331 CA TYR A 23 -2.029 3.977 -1.299 1.00 0.25 C ATOM 332 C TYR A 23 -1.581 2.608 -0.814 1.00 0.27 C ATOM 333 O TYR A 23 -1.787 2.246 0.346 1.00 0.26 O ATOM 334 CB TYR A 23 -0.807 4.885 -1.489 1.00 0.26 C ATOM 335 CG TYR A 23 -1.127 6.223 -2.116 1.00 0.32 C ATOM 336 CD1 TYR A 23 -1.889 7.163 -1.439 1.00 0.38 C ATOM 337 CD2 TYR A 23 -0.661 6.547 -3.382 1.00 0.41 C ATOM 338 CE1 TYR A 23 -2.180 8.390 -2.004 1.00 0.50 C ATOM 339 CE2 TYR A 23 -0.947 7.773 -3.955 1.00 0.52 C ATOM 340 CZ TYR A 23 -1.706 8.689 -3.261 1.00 0.56 C ATOM 341 OH TYR A 23 -1.991 9.909 -3.827 1.00 0.69 O ATOM 0 H TYR A 23 -2.561 4.948 0.476 1.00 0.25 H new ATOM 0 HA TYR A 23 -2.532 3.869 -2.260 1.00 0.25 H new ATOM 0 HB2 TYR A 23 -0.337 5.052 -0.520 1.00 0.26 H new ATOM 0 HB3 TYR A 23 -0.077 4.369 -2.112 1.00 0.26 H new ATOM 0 HD1 TYR A 23 -2.262 6.932 -0.452 1.00 0.38 H new ATOM 0 HD2 TYR A 23 -0.066 5.831 -3.929 1.00 0.41 H new ATOM 0 HE1 TYR A 23 -2.776 9.110 -1.463 1.00 0.50 H new ATOM 0 HE2 TYR A 23 -0.577 8.011 -4.941 1.00 0.52 H new ATOM 0 HH TYR A 23 -1.581 9.961 -4.716 1.00 0.69 H new ATOM 351 N TYR A 24 -0.975 1.857 -1.712 1.00 0.31 N ATOM 352 CA TYR A 24 -0.408 0.562 -1.393 1.00 0.35 C ATOM 353 C TYR A 24 0.764 0.304 -2.327 1.00 0.37 C ATOM 354 O TYR A 24 0.718 0.673 -3.502 1.00 0.38 O ATOM 355 CB TYR A 24 -1.464 -0.543 -1.532 1.00 0.38 C ATOM 356 CG TYR A 24 -1.762 -0.962 -2.958 1.00 0.37 C ATOM 357 CD1 TYR A 24 -2.644 -0.245 -3.758 1.00 0.37 C ATOM 358 CD2 TYR A 24 -1.171 -2.095 -3.497 1.00 0.39 C ATOM 359 CE1 TYR A 24 -2.917 -0.649 -5.054 1.00 0.40 C ATOM 360 CE2 TYR A 24 -1.436 -2.505 -4.771 1.00 0.41 C ATOM 361 CZ TYR A 24 -2.310 -1.784 -5.557 1.00 0.42 C ATOM 362 OH TYR A 24 -2.579 -2.202 -6.844 1.00 0.47 O ATOM 0 H TYR A 24 -0.862 2.129 -2.688 1.00 0.31 H new ATOM 0 HA TYR A 24 -0.063 0.558 -0.359 1.00 0.35 H new ATOM 0 HB2 TYR A 24 -1.130 -1.417 -0.974 1.00 0.38 H new ATOM 0 HB3 TYR A 24 -2.389 -0.202 -1.067 1.00 0.38 H new ATOM 0 HD1 TYR A 24 -3.123 0.639 -3.363 1.00 0.37 H new ATOM 0 HD2 TYR A 24 -0.483 -2.668 -2.893 1.00 0.39 H new ATOM 0 HE1 TYR A 24 -3.600 -0.081 -5.668 1.00 0.40 H new ATOM 0 HE2 TYR A 24 -0.962 -3.393 -5.163 1.00 0.41 H new ATOM 0 HH TYR A 24 -1.917 -2.872 -7.115 1.00 0.47 H new ATOM 372 N TYR A 25 1.820 -0.293 -1.816 1.00 0.39 N ATOM 373 CA TYR A 25 2.965 -0.600 -2.649 1.00 0.39 C ATOM 374 C TYR A 25 2.742 -1.916 -3.377 1.00 0.39 C ATOM 375 O TYR A 25 2.519 -2.964 -2.764 1.00 0.50 O ATOM 376 CB TYR A 25 4.252 -0.639 -1.821 1.00 0.44 C ATOM 377 CG TYR A 25 5.499 -0.955 -2.624 1.00 1.03 C ATOM 378 CD1 TYR A 25 5.878 -2.271 -2.869 1.00 1.31 C ATOM 379 CD2 TYR A 25 6.296 0.060 -3.132 1.00 1.53 C ATOM 380 CE1 TYR A 25 7.020 -2.560 -3.597 1.00 1.98 C ATOM 381 CE2 TYR A 25 7.433 -0.222 -3.861 1.00 2.23 C ATOM 382 CZ TYR A 25 7.782 -1.541 -4.104 1.00 2.45 C ATOM 383 OH TYR A 25 8.939 -1.802 -4.809 1.00 3.15 O ATOM 0 H TYR A 25 1.910 -0.573 -0.839 1.00 0.39 H new ATOM 0 HA TYR A 25 3.077 0.191 -3.391 1.00 0.39 H new ATOM 0 HB2 TYR A 25 4.384 0.325 -1.330 1.00 0.44 H new ATOM 0 HB3 TYR A 25 4.142 -1.385 -1.034 1.00 0.44 H new ATOM 0 HD1 TYR A 25 5.273 -3.079 -2.486 1.00 1.31 H new ATOM 0 HD2 TYR A 25 6.022 1.089 -2.954 1.00 1.53 H new ATOM 0 HE1 TYR A 25 7.309 -3.587 -3.765 1.00 1.98 H new ATOM 0 HE2 TYR A 25 8.048 0.581 -4.240 1.00 2.23 H new ATOM 0 HH TYR A 25 9.699 -1.375 -4.361 1.00 3.15 H new ATOM 393 N ASP A 26 2.800 -1.842 -4.692 1.00 0.36 N ATOM 394 CA ASP A 26 2.521 -2.974 -5.550 1.00 0.38 C ATOM 395 C ASP A 26 3.796 -3.432 -6.247 1.00 0.35 C ATOM 396 O ASP A 26 4.385 -2.688 -7.032 1.00 0.37 O ATOM 397 CB ASP A 26 1.466 -2.572 -6.577 1.00 0.48 C ATOM 398 CG ASP A 26 1.020 -3.726 -7.439 1.00 0.56 C ATOM 399 OD1 ASP A 26 1.729 -4.053 -8.406 1.00 0.59 O ATOM 400 OD2 ASP A 26 -0.051 -4.308 -7.158 1.00 0.83 O ATOM 0 H ASP A 26 3.043 -0.990 -5.197 1.00 0.36 H new ATOM 0 HA ASP A 26 2.144 -3.803 -4.951 1.00 0.38 H new ATOM 0 HB2 ASP A 26 0.602 -2.156 -6.059 1.00 0.48 H new ATOM 0 HB3 ASP A 26 1.867 -1.783 -7.213 1.00 0.48 H new ATOM 405 N LYS A 27 4.233 -4.646 -5.946 1.00 0.47 N ATOM 406 CA LYS A 27 5.477 -5.170 -6.505 1.00 0.60 C ATOM 407 C LYS A 27 5.326 -5.640 -7.951 1.00 0.61 C ATOM 408 O LYS A 27 6.267 -6.182 -8.527 1.00 0.76 O ATOM 409 CB LYS A 27 6.021 -6.303 -5.641 1.00 0.82 C ATOM 410 CG LYS A 27 5.163 -6.590 -4.431 1.00 0.81 C ATOM 411 CD LYS A 27 5.988 -7.031 -3.234 1.00 0.99 C ATOM 412 CE LYS A 27 6.793 -5.873 -2.662 1.00 1.01 C ATOM 413 NZ LYS A 27 8.161 -5.776 -3.248 1.00 1.10 N ATOM 0 H LYS A 27 3.748 -5.288 -5.319 1.00 0.47 H new ATOM 0 HA LYS A 27 6.187 -4.343 -6.508 1.00 0.60 H new ATOM 0 HB2 LYS A 27 6.100 -7.207 -6.245 1.00 0.82 H new ATOM 0 HB3 LYS A 27 7.029 -6.050 -5.312 1.00 0.82 H new ATOM 0 HG2 LYS A 27 4.596 -5.697 -4.170 1.00 0.81 H new ATOM 0 HG3 LYS A 27 4.439 -7.367 -4.677 1.00 0.81 H new ATOM 0 HD2 LYS A 27 5.330 -7.435 -2.465 1.00 0.99 H new ATOM 0 HD3 LYS A 27 6.662 -7.835 -3.530 1.00 0.99 H new ATOM 0 HE2 LYS A 27 6.258 -4.940 -2.842 1.00 1.01 H new ATOM 0 HE3 LYS A 27 6.873 -5.991 -1.581 1.00 1.01 H new ATOM 0 HZ1 LYS A 27 8.819 -5.401 -2.535 1.00 1.10 H new ATOM 0 HZ2 LYS A 27 8.477 -6.720 -3.549 1.00 1.10 H new ATOM 0 HZ3 LYS A 27 8.142 -5.139 -4.070 1.00 1.10 H new ATOM 427 N ALA A 28 4.159 -5.423 -8.547 1.00 0.58 N ATOM 428 CA ALA A 28 3.966 -5.751 -9.952 1.00 0.72 C ATOM 429 C ALA A 28 4.224 -4.512 -10.794 1.00 0.87 C ATOM 430 O ALA A 28 4.368 -4.581 -12.016 1.00 1.06 O ATOM 431 CB ALA A 28 2.569 -6.298 -10.202 1.00 0.79 C ATOM 0 H ALA A 28 3.341 -5.026 -8.084 1.00 0.58 H new ATOM 0 HA ALA A 28 4.672 -6.531 -10.235 1.00 0.72 H new ATOM 0 HB1 ALA A 28 2.455 -6.534 -11.260 1.00 0.79 H new ATOM 0 HB2 ALA A 28 2.421 -7.202 -9.611 1.00 0.79 H new ATOM 0 HB3 ALA A 28 1.829 -5.551 -9.915 1.00 0.79 H new ATOM 437 N THR A 29 4.284 -3.378 -10.117 1.00 0.85 N ATOM 438 CA THR A 29 4.614 -2.116 -10.753 1.00 1.03 C ATOM 439 C THR A 29 5.834 -1.489 -10.069 1.00 0.92 C ATOM 440 O THR A 29 6.337 -0.438 -10.481 1.00 1.06 O ATOM 441 CB THR A 29 3.408 -1.146 -10.717 1.00 1.12 C ATOM 442 OG1 THR A 29 3.692 0.039 -11.472 1.00 1.33 O ATOM 443 CG2 THR A 29 3.050 -0.775 -9.283 1.00 0.89 C ATOM 0 H THR A 29 4.106 -3.307 -9.115 1.00 0.85 H new ATOM 0 HA THR A 29 4.856 -2.307 -11.798 1.00 1.03 H new ATOM 0 HB THR A 29 2.555 -1.655 -11.166 1.00 1.12 H new ATOM 0 HG1 THR A 29 4.658 0.207 -11.467 1.00 1.33 H new ATOM 0 HG21 THR A 29 2.200 -0.093 -9.285 1.00 0.89 H new ATOM 0 HG22 THR A 29 2.791 -1.676 -8.728 1.00 0.89 H new ATOM 0 HG23 THR A 29 3.903 -0.290 -8.809 1.00 0.89 H new ATOM 451 N SER A 30 6.300 -2.170 -9.016 1.00 0.76 N ATOM 452 CA SER A 30 7.479 -1.770 -8.254 1.00 0.84 C ATOM 453 C SER A 30 7.350 -0.353 -7.700 1.00 0.70 C ATOM 454 O SER A 30 8.323 0.401 -7.662 1.00 0.89 O ATOM 455 CB SER A 30 8.725 -1.904 -9.125 1.00 1.21 C ATOM 456 OG SER A 30 8.906 -3.249 -9.539 1.00 1.99 O ATOM 0 H SER A 30 5.861 -3.023 -8.669 1.00 0.76 H new ATOM 0 HA SER A 30 7.568 -2.436 -7.396 1.00 0.84 H new ATOM 0 HB2 SER A 30 8.635 -1.258 -9.999 1.00 1.21 H new ATOM 0 HB3 SER A 30 9.601 -1.568 -8.570 1.00 1.21 H new ATOM 0 HG SER A 30 9.709 -3.314 -10.098 1.00 1.99 H new ATOM 462 N SER A 31 6.149 -0.003 -7.262 1.00 0.45 N ATOM 463 CA SER A 31 5.898 1.316 -6.703 1.00 0.40 C ATOM 464 C SER A 31 4.541 1.360 -6.008 1.00 0.33 C ATOM 465 O SER A 31 3.885 0.332 -5.845 1.00 0.31 O ATOM 466 CB SER A 31 5.985 2.378 -7.800 1.00 0.47 C ATOM 467 OG SER A 31 5.288 1.972 -8.967 1.00 1.05 O ATOM 0 H SER A 31 5.333 -0.615 -7.283 1.00 0.45 H new ATOM 0 HA SER A 31 6.662 1.529 -5.955 1.00 0.40 H new ATOM 0 HB2 SER A 31 5.570 3.317 -7.434 1.00 0.47 H new ATOM 0 HB3 SER A 31 7.030 2.566 -8.045 1.00 0.47 H new ATOM 0 HG SER A 31 5.798 1.273 -9.426 1.00 1.05 H new ATOM 473 N CYS A 32 4.131 2.552 -5.605 1.00 0.37 N ATOM 474 CA CYS A 32 2.929 2.722 -4.803 1.00 0.35 C ATOM 475 C CYS A 32 1.750 3.164 -5.670 1.00 0.32 C ATOM 476 O CYS A 32 1.853 4.120 -6.437 1.00 0.36 O ATOM 477 CB CYS A 32 3.193 3.754 -3.706 1.00 0.48 C ATOM 478 SG CYS A 32 4.633 3.340 -2.667 1.00 1.22 S ATOM 0 H CYS A 32 4.617 3.422 -5.822 1.00 0.37 H new ATOM 0 HA CYS A 32 2.672 1.765 -4.350 1.00 0.35 H new ATOM 0 HB2 CYS A 32 3.352 4.730 -4.164 1.00 0.48 H new ATOM 0 HB3 CYS A 32 2.309 3.838 -3.074 1.00 0.48 H new ATOM 483 N LYS A 33 0.640 2.456 -5.554 1.00 0.33 N ATOM 484 CA LYS A 33 -0.585 2.821 -6.253 1.00 0.38 C ATOM 485 C LYS A 33 -1.660 3.095 -5.220 1.00 0.30 C ATOM 486 O LYS A 33 -1.365 3.143 -4.035 1.00 0.37 O ATOM 487 CB LYS A 33 -1.023 1.698 -7.200 1.00 0.56 C ATOM 488 CG LYS A 33 -2.112 2.082 -8.197 1.00 0.77 C ATOM 489 CD LYS A 33 -1.689 3.240 -9.092 1.00 0.76 C ATOM 490 CE LYS A 33 -2.113 4.596 -8.538 1.00 1.31 C ATOM 491 NZ LYS A 33 -3.541 4.897 -8.835 1.00 2.22 N ATOM 0 H LYS A 33 0.560 1.618 -4.978 1.00 0.33 H new ATOM 0 HA LYS A 33 -0.414 3.712 -6.857 1.00 0.38 H new ATOM 0 HB2 LYS A 33 -0.151 1.350 -7.754 1.00 0.56 H new ATOM 0 HB3 LYS A 33 -1.378 0.858 -6.603 1.00 0.56 H new ATOM 0 HG2 LYS A 33 -2.358 1.218 -8.815 1.00 0.77 H new ATOM 0 HG3 LYS A 33 -3.018 2.355 -7.656 1.00 0.77 H new ATOM 0 HD2 LYS A 33 -0.606 3.224 -9.213 1.00 0.76 H new ATOM 0 HD3 LYS A 33 -2.122 3.105 -10.083 1.00 0.76 H new ATOM 0 HE2 LYS A 33 -1.955 4.613 -7.460 1.00 1.31 H new ATOM 0 HE3 LYS A 33 -1.482 5.376 -8.964 1.00 1.31 H new ATOM 0 HZ1 LYS A 33 -3.608 5.810 -9.328 1.00 2.22 H new ATOM 0 HZ2 LYS A 33 -3.936 4.148 -9.439 1.00 2.22 H new ATOM 0 HZ3 LYS A 33 -4.078 4.944 -7.946 1.00 2.22 H new ATOM 505 N THR A 34 -2.892 3.264 -5.652 1.00 0.43 N ATOM 506 CA THR A 34 -3.971 3.560 -4.717 1.00 0.36 C ATOM 507 C THR A 34 -5.083 2.532 -4.750 1.00 0.38 C ATOM 508 O THR A 34 -5.148 1.680 -5.640 1.00 0.44 O ATOM 509 CB THR A 34 -4.598 4.938 -4.945 1.00 0.36 C ATOM 510 OG1 THR A 34 -4.728 5.206 -6.348 1.00 0.42 O ATOM 511 CG2 THR A 34 -3.785 6.016 -4.277 1.00 0.36 C ATOM 0 H THR A 34 -3.175 3.204 -6.630 1.00 0.43 H new ATOM 0 HA THR A 34 -3.486 3.538 -3.741 1.00 0.36 H new ATOM 0 HB THR A 34 -5.592 4.935 -4.498 1.00 0.36 H new ATOM 0 HG1 THR A 34 -5.132 6.090 -6.476 1.00 0.42 H new ATOM 0 HG21 THR A 34 -4.251 6.985 -4.454 1.00 0.36 H new ATOM 0 HG22 THR A 34 -3.739 5.825 -3.205 1.00 0.36 H new ATOM 0 HG23 THR A 34 -2.776 6.018 -4.689 1.00 0.36 H new ATOM 519 N PHE A 35 -5.968 2.657 -3.773 1.00 0.37 N ATOM 520 CA PHE A 35 -7.104 1.780 -3.612 1.00 0.41 C ATOM 521 C PHE A 35 -7.990 2.383 -2.547 1.00 0.36 C ATOM 522 O PHE A 35 -7.533 3.131 -1.685 1.00 0.32 O ATOM 523 CB PHE A 35 -6.655 0.347 -3.252 1.00 0.47 C ATOM 524 CG PHE A 35 -6.265 0.117 -1.812 1.00 0.45 C ATOM 525 CD1 PHE A 35 -5.480 1.023 -1.108 1.00 0.36 C ATOM 526 CD2 PHE A 35 -6.689 -1.033 -1.165 1.00 0.60 C ATOM 527 CE1 PHE A 35 -5.138 0.783 0.211 1.00 0.41 C ATOM 528 CE2 PHE A 35 -6.346 -1.277 0.149 1.00 0.67 C ATOM 529 CZ PHE A 35 -5.572 -0.368 0.839 1.00 0.57 C ATOM 0 H PHE A 35 -5.911 3.385 -3.061 1.00 0.37 H new ATOM 0 HA PHE A 35 -7.659 1.691 -4.546 1.00 0.41 H new ATOM 0 HB2 PHE A 35 -7.464 -0.339 -3.503 1.00 0.47 H new ATOM 0 HB3 PHE A 35 -5.807 0.084 -3.884 1.00 0.47 H new ATOM 0 HD1 PHE A 35 -5.134 1.923 -1.595 1.00 0.36 H new ATOM 0 HD2 PHE A 35 -7.297 -1.749 -1.698 1.00 0.60 H new ATOM 0 HE1 PHE A 35 -4.531 1.496 0.750 1.00 0.41 H new ATOM 0 HE2 PHE A 35 -6.684 -2.179 0.637 1.00 0.67 H new ATOM 0 HZ PHE A 35 -5.306 -0.556 1.869 1.00 0.57 H new ATOM 539 N ARG A 36 -9.264 2.097 -2.642 1.00 0.43 N ATOM 540 CA ARG A 36 -10.250 2.693 -1.777 1.00 0.41 C ATOM 541 C ARG A 36 -10.039 2.300 -0.327 1.00 0.38 C ATOM 542 O ARG A 36 -10.607 2.918 0.569 1.00 0.40 O ATOM 543 CB ARG A 36 -11.605 2.218 -2.223 1.00 0.50 C ATOM 544 CG ARG A 36 -12.055 2.777 -3.568 1.00 0.60 C ATOM 545 CD ARG A 36 -12.122 4.297 -3.558 1.00 0.67 C ATOM 546 NE ARG A 36 -12.760 4.812 -4.770 1.00 0.83 N ATOM 547 CZ ARG A 36 -12.558 6.028 -5.281 1.00 1.12 C ATOM 548 NH1 ARG A 36 -11.727 6.883 -4.695 1.00 1.37 N ATOM 549 NH2 ARG A 36 -13.198 6.392 -6.385 1.00 1.28 N ATOM 0 H ARG A 36 -9.648 1.442 -3.324 1.00 0.43 H new ATOM 0 HA ARG A 36 -10.165 3.778 -1.841 1.00 0.41 H new ATOM 0 HB2 ARG A 36 -11.595 1.130 -2.280 1.00 0.50 H new ATOM 0 HB3 ARG A 36 -12.340 2.490 -1.465 1.00 0.50 H new ATOM 0 HG2 ARG A 36 -11.366 2.449 -4.346 1.00 0.60 H new ATOM 0 HG3 ARG A 36 -13.035 2.372 -3.820 1.00 0.60 H new ATOM 0 HD2 ARG A 36 -12.678 4.632 -2.682 1.00 0.67 H new ATOM 0 HD3 ARG A 36 -11.115 4.706 -3.473 1.00 0.67 H new ATOM 0 HE ARG A 36 -13.407 4.195 -5.261 1.00 0.83 H new ATOM 0 HH11 ARG A 36 -11.234 6.613 -3.844 1.00 1.37 H new ATOM 0 HH12 ARG A 36 -11.582 7.809 -5.096 1.00 1.37 H new ATOM 0 HH21 ARG A 36 -13.841 5.743 -6.839 1.00 1.28 H new ATOM 0 HH22 ARG A 36 -13.047 7.320 -6.779 1.00 1.28 H new ATOM 563 N TYR A 37 -9.254 1.243 -0.128 1.00 0.41 N ATOM 564 CA TYR A 37 -8.964 0.690 1.196 1.00 0.50 C ATOM 565 C TYR A 37 -10.194 -0.027 1.772 1.00 0.70 C ATOM 566 O TYR A 37 -10.109 -0.728 2.781 1.00 0.88 O ATOM 567 CB TYR A 37 -8.455 1.790 2.147 1.00 0.49 C ATOM 568 CG TYR A 37 -8.332 1.374 3.598 1.00 0.66 C ATOM 569 CD1 TYR A 37 -7.372 0.450 3.996 1.00 0.62 C ATOM 570 CD2 TYR A 37 -9.173 1.904 4.570 1.00 1.01 C ATOM 571 CE1 TYR A 37 -7.254 0.065 5.316 1.00 0.81 C ATOM 572 CE2 TYR A 37 -9.060 1.525 5.894 1.00 1.21 C ATOM 573 CZ TYR A 37 -8.114 0.616 6.265 1.00 1.10 C ATOM 574 OH TYR A 37 -7.989 0.222 7.577 1.00 1.31 O ATOM 0 H TYR A 37 -8.796 0.740 -0.888 1.00 0.41 H new ATOM 0 HA TYR A 37 -8.171 -0.051 1.092 1.00 0.50 H new ATOM 0 HB2 TYR A 37 -7.480 2.129 1.798 1.00 0.49 H new ATOM 0 HB3 TYR A 37 -9.130 2.644 2.085 1.00 0.49 H new ATOM 0 HD1 TYR A 37 -6.707 0.026 3.259 1.00 0.62 H new ATOM 0 HD2 TYR A 37 -9.927 2.623 4.286 1.00 1.01 H new ATOM 0 HE1 TYR A 37 -6.504 -0.655 5.610 1.00 0.81 H new ATOM 0 HE2 TYR A 37 -9.721 1.949 6.635 1.00 1.21 H new ATOM 0 HH TYR A 37 -8.654 0.690 8.124 1.00 1.31 H new ATOM 584 N ARG A 38 -11.325 0.153 1.093 1.00 0.77 N ATOM 585 CA ARG A 38 -12.616 -0.404 1.481 1.00 1.00 C ATOM 586 C ARG A 38 -13.183 0.331 2.684 1.00 2.00 C ATOM 587 O ARG A 38 -14.274 0.893 2.617 1.00 2.42 O ATOM 588 CB ARG A 38 -12.520 -1.903 1.763 1.00 1.51 C ATOM 589 CG ARG A 38 -12.372 -2.759 0.517 1.00 2.19 C ATOM 590 CD ARG A 38 -12.461 -4.241 0.849 1.00 3.08 C ATOM 591 NE ARG A 38 -13.726 -4.580 1.502 1.00 3.58 N ATOM 592 CZ ARG A 38 -14.450 -5.664 1.225 1.00 4.27 C ATOM 593 NH1 ARG A 38 -14.038 -6.537 0.313 1.00 4.56 N ATOM 594 NH2 ARG A 38 -15.589 -5.868 1.872 1.00 4.98 N ATOM 0 H ARG A 38 -11.368 0.705 0.236 1.00 0.77 H new ATOM 0 HA ARG A 38 -13.296 -0.268 0.640 1.00 1.00 H new ATOM 0 HB2 ARG A 38 -11.669 -2.085 2.419 1.00 1.51 H new ATOM 0 HB3 ARG A 38 -13.412 -2.218 2.304 1.00 1.51 H new ATOM 0 HG2 ARG A 38 -13.150 -2.498 -0.200 1.00 2.19 H new ATOM 0 HG3 ARG A 38 -11.415 -2.548 0.040 1.00 2.19 H new ATOM 0 HD2 ARG A 38 -12.357 -4.825 -0.066 1.00 3.08 H new ATOM 0 HD3 ARG A 38 -11.631 -4.518 1.500 1.00 3.08 H new ATOM 0 HE ARG A 38 -14.077 -3.944 2.218 1.00 3.58 H new ATOM 0 HH11 ARG A 38 -13.160 -6.381 -0.183 1.00 4.56 H new ATOM 0 HH12 ARG A 38 -14.599 -7.364 0.108 1.00 4.56 H new ATOM 0 HH21 ARG A 38 -15.904 -5.198 2.574 1.00 4.98 H new ATOM 0 HH22 ARG A 38 -16.151 -6.694 1.668 1.00 4.98 H new ATOM 608 N GLY A 39 -12.418 0.358 3.753 1.00 2.76 N ATOM 609 CA GLY A 39 -12.866 0.972 4.985 1.00 4.10 C ATOM 610 C GLY A 39 -12.924 -0.035 6.108 1.00 4.55 C ATOM 611 O GLY A 39 -12.152 0.035 7.060 1.00 5.07 O ATOM 0 H GLY A 39 -11.479 -0.039 3.795 1.00 2.76 H new ATOM 0 HA2 GLY A 39 -12.191 1.784 5.256 1.00 4.10 H new ATOM 0 HA3 GLY A 39 -13.852 1.413 4.837 1.00 4.10 H new ATOM 615 N SER A 40 -13.823 -0.991 5.976 1.00 4.61 N ATOM 616 CA SER A 40 -13.945 -2.061 6.946 1.00 5.12 C ATOM 617 C SER A 40 -13.269 -3.313 6.389 1.00 4.53 C ATOM 618 O SER A 40 -13.892 -4.365 6.224 1.00 4.80 O ATOM 619 CB SER A 40 -15.422 -2.321 7.263 1.00 6.17 C ATOM 620 OG SER A 40 -15.576 -3.075 8.455 1.00 6.84 O ATOM 0 H SER A 40 -14.484 -1.048 5.201 1.00 4.61 H new ATOM 0 HA SER A 40 -13.453 -1.779 7.877 1.00 5.12 H new ATOM 0 HB2 SER A 40 -15.946 -1.370 7.363 1.00 6.17 H new ATOM 0 HB3 SER A 40 -15.885 -2.854 6.432 1.00 6.17 H new ATOM 0 HG SER A 40 -16.529 -3.221 8.629 1.00 6.84 H new ATOM 626 N GLY A 41 -11.992 -3.170 6.071 1.00 3.96 N ATOM 627 CA GLY A 41 -11.229 -4.252 5.483 1.00 3.59 C ATOM 628 C GLY A 41 -9.810 -3.826 5.170 1.00 3.07 C ATOM 629 O GLY A 41 -9.241 -2.998 5.883 1.00 3.44 O ATOM 0 H GLY A 41 -11.463 -2.310 6.212 1.00 3.96 H new ATOM 0 HA2 GLY A 41 -11.213 -5.100 6.167 1.00 3.59 H new ATOM 0 HA3 GLY A 41 -11.719 -4.589 4.569 1.00 3.59 H new ATOM 633 N GLY A 42 -9.240 -4.381 4.107 1.00 2.79 N ATOM 634 CA GLY A 42 -7.882 -4.032 3.733 1.00 2.71 C ATOM 635 C GLY A 42 -6.865 -4.971 4.351 1.00 2.08 C ATOM 636 O GLY A 42 -6.428 -4.769 5.483 1.00 2.24 O ATOM 0 H GLY A 42 -9.692 -5.064 3.499 1.00 2.79 H new ATOM 0 HA2 GLY A 42 -7.787 -4.058 2.647 1.00 2.71 H new ATOM 0 HA3 GLY A 42 -7.670 -3.010 4.048 1.00 2.71 H new ATOM 640 N ASN A 43 -6.479 -5.995 3.604 1.00 1.76 N ATOM 641 CA ASN A 43 -5.579 -7.023 4.123 1.00 1.73 C ATOM 642 C ASN A 43 -4.123 -6.676 3.832 1.00 1.55 C ATOM 643 O ASN A 43 -3.433 -7.379 3.090 1.00 2.22 O ATOM 644 CB ASN A 43 -5.928 -8.392 3.529 1.00 2.77 C ATOM 645 CG ASN A 43 -7.320 -8.851 3.914 1.00 3.55 C ATOM 646 OD1 ASN A 43 -8.295 -8.570 3.217 1.00 3.98 O ATOM 647 ND2 ASN A 43 -7.419 -9.563 5.024 1.00 4.26 N ATOM 0 H ASN A 43 -6.772 -6.139 2.638 1.00 1.76 H new ATOM 0 HA ASN A 43 -5.708 -7.067 5.204 1.00 1.73 H new ATOM 0 HB2 ASN A 43 -5.852 -8.344 2.443 1.00 2.77 H new ATOM 0 HB3 ASN A 43 -5.199 -9.128 3.867 1.00 2.77 H new ATOM 0 HD21 ASN A 43 -8.330 -9.902 5.333 1.00 4.26 H new ATOM 0 HD22 ASN A 43 -6.584 -9.773 5.572 1.00 4.26 H new ATOM 654 N GLY A 44 -3.666 -5.586 4.425 1.00 1.34 N ATOM 655 CA GLY A 44 -2.303 -5.148 4.238 1.00 1.54 C ATOM 656 C GLY A 44 -2.009 -3.903 5.038 1.00 1.22 C ATOM 657 O GLY A 44 -2.739 -3.581 5.974 1.00 1.94 O ATOM 0 H GLY A 44 -4.223 -4.992 5.039 1.00 1.34 H new ATOM 0 HA2 GLY A 44 -1.620 -5.943 4.536 1.00 1.54 H new ATOM 0 HA3 GLY A 44 -2.124 -4.953 3.181 1.00 1.54 H new ATOM 661 N ASN A 45 -0.958 -3.192 4.673 1.00 0.77 N ATOM 662 CA ASN A 45 -0.601 -1.973 5.376 1.00 0.80 C ATOM 663 C ASN A 45 -1.092 -0.763 4.600 1.00 0.86 C ATOM 664 O ASN A 45 -0.622 -0.481 3.499 1.00 1.81 O ATOM 665 CB ASN A 45 0.907 -1.888 5.600 1.00 1.26 C ATOM 666 CG ASN A 45 1.289 -0.758 6.535 1.00 1.73 C ATOM 667 OD1 ASN A 45 0.507 -0.364 7.400 1.00 2.35 O ATOM 668 ND2 ASN A 45 2.492 -0.231 6.376 1.00 2.14 N ATOM 0 H ASN A 45 -0.340 -3.435 3.899 1.00 0.77 H new ATOM 0 HA ASN A 45 -1.083 -1.987 6.353 1.00 0.80 H new ATOM 0 HB2 ASN A 45 1.264 -2.832 6.011 1.00 1.26 H new ATOM 0 HB3 ASN A 45 1.407 -1.748 4.642 1.00 1.26 H new ATOM 0 HD21 ASN A 45 2.800 0.529 6.982 1.00 2.14 H new ATOM 0 HD22 ASN A 45 3.112 -0.585 5.647 1.00 2.14 H new ATOM 675 N ARG A 46 -2.061 -0.078 5.178 1.00 0.61 N ATOM 676 CA ARG A 46 -2.653 1.101 4.571 1.00 0.45 C ATOM 677 C ARG A 46 -1.659 2.259 4.536 1.00 0.38 C ATOM 678 O ARG A 46 -1.080 2.632 5.557 1.00 0.47 O ATOM 679 CB ARG A 46 -3.909 1.484 5.356 1.00 0.45 C ATOM 680 CG ARG A 46 -4.375 2.914 5.164 1.00 0.45 C ATOM 681 CD ARG A 46 -5.425 3.268 6.206 1.00 0.67 C ATOM 682 NE ARG A 46 -5.950 4.622 6.049 1.00 1.26 N ATOM 683 CZ ARG A 46 -6.119 5.479 7.056 1.00 1.65 C ATOM 684 NH1 ARG A 46 -5.700 5.168 8.278 1.00 1.74 N ATOM 685 NH2 ARG A 46 -6.690 6.656 6.837 1.00 2.59 N ATOM 0 H ARG A 46 -2.461 -0.323 6.084 1.00 0.61 H new ATOM 0 HA ARG A 46 -2.923 0.877 3.539 1.00 0.45 H new ATOM 0 HB2 ARG A 46 -4.718 0.813 5.068 1.00 0.45 H new ATOM 0 HB3 ARG A 46 -3.720 1.319 6.417 1.00 0.45 H new ATOM 0 HG2 ARG A 46 -3.527 3.595 5.245 1.00 0.45 H new ATOM 0 HG3 ARG A 46 -4.789 3.038 4.163 1.00 0.45 H new ATOM 0 HD2 ARG A 46 -6.247 2.556 6.142 1.00 0.67 H new ATOM 0 HD3 ARG A 46 -4.991 3.165 7.201 1.00 0.67 H new ATOM 0 HE ARG A 46 -6.203 4.931 5.110 1.00 1.26 H new ATOM 0 HH11 ARG A 46 -5.247 4.270 8.449 1.00 1.74 H new ATOM 0 HH12 ARG A 46 -5.832 5.827 9.045 1.00 1.74 H new ATOM 0 HH21 ARG A 46 -7.000 6.906 5.898 1.00 2.59 H new ATOM 0 HH22 ARG A 46 -6.819 7.311 7.608 1.00 2.59 H new ATOM 699 N PHE A 47 -1.467 2.818 3.354 1.00 0.30 N ATOM 700 CA PHE A 47 -0.565 3.947 3.175 1.00 0.26 C ATOM 701 C PHE A 47 -1.368 5.195 2.876 1.00 0.26 C ATOM 702 O PHE A 47 -2.326 5.158 2.116 1.00 0.40 O ATOM 703 CB PHE A 47 0.426 3.682 2.043 1.00 0.28 C ATOM 704 CG PHE A 47 1.434 2.626 2.377 1.00 0.39 C ATOM 705 CD1 PHE A 47 2.363 2.840 3.379 1.00 0.45 C ATOM 706 CD2 PHE A 47 1.453 1.420 1.696 1.00 0.52 C ATOM 707 CE1 PHE A 47 3.292 1.874 3.698 1.00 0.59 C ATOM 708 CE2 PHE A 47 2.382 0.448 2.010 1.00 0.65 C ATOM 709 CZ PHE A 47 3.304 0.675 3.013 1.00 0.68 C ATOM 0 H PHE A 47 -1.926 2.507 2.498 1.00 0.30 H new ATOM 0 HA PHE A 47 0.001 4.087 4.096 1.00 0.26 H new ATOM 0 HB2 PHE A 47 -0.123 3.382 1.151 1.00 0.28 H new ATOM 0 HB3 PHE A 47 0.947 4.608 1.800 1.00 0.28 H new ATOM 0 HD1 PHE A 47 2.360 3.776 3.918 1.00 0.45 H new ATOM 0 HD2 PHE A 47 0.734 1.238 0.911 1.00 0.52 H new ATOM 0 HE1 PHE A 47 4.011 2.054 4.484 1.00 0.59 H new ATOM 0 HE2 PHE A 47 2.388 -0.488 1.472 1.00 0.65 H new ATOM 0 HZ PHE A 47 4.032 -0.083 3.261 1.00 0.68 H new ATOM 719 N LYS A 48 -0.980 6.297 3.484 1.00 0.30 N ATOM 720 CA LYS A 48 -1.719 7.542 3.347 1.00 0.34 C ATOM 721 C LYS A 48 -1.496 8.128 1.975 1.00 0.35 C ATOM 722 O LYS A 48 -2.436 8.425 1.243 1.00 0.41 O ATOM 723 CB LYS A 48 -1.255 8.569 4.385 1.00 0.47 C ATOM 724 CG LYS A 48 -0.592 7.988 5.630 1.00 0.85 C ATOM 725 CD LYS A 48 -1.425 6.898 6.281 1.00 0.84 C ATOM 726 CE LYS A 48 -0.912 6.571 7.675 1.00 1.33 C ATOM 727 NZ LYS A 48 0.543 6.247 7.674 1.00 2.50 N ATOM 0 H LYS A 48 -0.155 6.359 4.080 1.00 0.30 H new ATOM 0 HA LYS A 48 -2.775 7.319 3.499 1.00 0.34 H new ATOM 0 HB2 LYS A 48 -0.554 9.253 3.906 1.00 0.47 H new ATOM 0 HB3 LYS A 48 -2.116 9.161 4.695 1.00 0.47 H new ATOM 0 HG2 LYS A 48 0.384 7.583 5.362 1.00 0.85 H new ATOM 0 HG3 LYS A 48 -0.418 8.787 6.351 1.00 0.85 H new ATOM 0 HD2 LYS A 48 -2.465 7.218 6.339 1.00 0.84 H new ATOM 0 HD3 LYS A 48 -1.402 6.001 5.663 1.00 0.84 H new ATOM 0 HE2 LYS A 48 -1.094 7.418 8.336 1.00 1.33 H new ATOM 0 HE3 LYS A 48 -1.471 5.726 8.078 1.00 1.33 H new ATOM 0 HZ1 LYS A 48 0.815 5.868 8.604 1.00 2.50 H new ATOM 0 HZ2 LYS A 48 0.740 5.537 6.940 1.00 2.50 H new ATOM 0 HZ3 LYS A 48 1.091 7.109 7.478 1.00 2.50 H new ATOM 741 N THR A 49 -0.234 8.310 1.658 1.00 0.36 N ATOM 742 CA THR A 49 0.175 8.853 0.380 1.00 0.42 C ATOM 743 C THR A 49 1.285 8.001 -0.220 1.00 0.37 C ATOM 744 O THR A 49 1.853 7.150 0.468 1.00 0.36 O ATOM 745 CB THR A 49 0.643 10.307 0.526 1.00 0.53 C ATOM 746 OG1 THR A 49 1.581 10.414 1.604 1.00 0.52 O ATOM 747 CG2 THR A 49 -0.534 11.236 0.779 1.00 0.67 C ATOM 0 H THR A 49 0.542 8.085 2.281 1.00 0.36 H new ATOM 0 HA THR A 49 -0.686 8.838 -0.289 1.00 0.42 H new ATOM 0 HB THR A 49 1.124 10.604 -0.406 1.00 0.53 H new ATOM 0 HG1 THR A 49 1.755 11.360 1.794 1.00 0.52 H new ATOM 0 HG21 THR A 49 -0.174 12.260 0.879 1.00 0.67 H new ATOM 0 HG22 THR A 49 -1.231 11.176 -0.057 1.00 0.67 H new ATOM 0 HG23 THR A 49 -1.041 10.939 1.697 1.00 0.67 H new ATOM 755 N LEU A 50 1.596 8.211 -1.494 1.00 0.36 N ATOM 756 CA LEU A 50 2.640 7.437 -2.141 1.00 0.32 C ATOM 757 C LEU A 50 3.987 7.943 -1.676 1.00 0.27 C ATOM 758 O LEU A 50 4.924 7.183 -1.562 1.00 0.24 O ATOM 759 CB LEU A 50 2.445 7.436 -3.687 1.00 0.37 C ATOM 760 CG LEU A 50 3.604 7.849 -4.628 1.00 0.47 C ATOM 761 CD1 LEU A 50 4.009 9.303 -4.433 1.00 0.55 C ATOM 762 CD2 LEU A 50 4.802 6.913 -4.503 1.00 0.49 C ATOM 0 H LEU A 50 1.144 8.904 -2.091 1.00 0.36 H new ATOM 0 HA LEU A 50 2.584 6.388 -1.852 1.00 0.32 H new ATOM 0 HB2 LEU A 50 2.143 6.428 -3.972 1.00 0.37 H new ATOM 0 HB3 LEU A 50 1.604 8.094 -3.905 1.00 0.37 H new ATOM 0 HG LEU A 50 3.226 7.755 -5.646 1.00 0.47 H new ATOM 0 HD11 LEU A 50 4.825 9.548 -5.113 1.00 0.55 H new ATOM 0 HD12 LEU A 50 3.156 9.949 -4.641 1.00 0.55 H new ATOM 0 HD13 LEU A 50 4.337 9.455 -3.405 1.00 0.55 H new ATOM 0 HD21 LEU A 50 5.591 7.240 -5.180 1.00 0.49 H new ATOM 0 HD22 LEU A 50 5.173 6.931 -3.478 1.00 0.49 H new ATOM 0 HD23 LEU A 50 4.499 5.898 -4.761 1.00 0.49 H new ATOM 774 N GLU A 51 4.051 9.217 -1.347 1.00 0.29 N ATOM 775 CA GLU A 51 5.281 9.815 -0.834 1.00 0.27 C ATOM 776 C GLU A 51 5.656 9.205 0.515 1.00 0.24 C ATOM 777 O GLU A 51 6.832 9.071 0.848 1.00 0.25 O ATOM 778 CB GLU A 51 5.128 11.329 -0.721 1.00 0.33 C ATOM 779 CG GLU A 51 3.847 11.752 -0.028 1.00 0.44 C ATOM 780 CD GLU A 51 3.710 13.249 0.095 1.00 0.61 C ATOM 781 OE1 GLU A 51 3.264 13.893 -0.879 1.00 0.87 O ATOM 782 OE2 GLU A 51 4.031 13.790 1.173 1.00 0.76 O ATOM 0 H GLU A 51 3.267 9.865 -1.424 1.00 0.29 H new ATOM 0 HA GLU A 51 6.088 9.603 -1.536 1.00 0.27 H new ATOM 0 HB2 GLU A 51 5.980 11.734 -0.174 1.00 0.33 H new ATOM 0 HB3 GLU A 51 5.154 11.765 -1.719 1.00 0.33 H new ATOM 0 HG2 GLU A 51 2.994 11.359 -0.581 1.00 0.44 H new ATOM 0 HG3 GLU A 51 3.814 11.307 0.966 1.00 0.44 H new ATOM 789 N ASP A 52 4.639 8.835 1.274 1.00 0.27 N ATOM 790 CA ASP A 52 4.810 8.112 2.536 1.00 0.29 C ATOM 791 C ASP A 52 5.213 6.675 2.253 1.00 0.27 C ATOM 792 O ASP A 52 6.226 6.170 2.751 1.00 0.29 O ATOM 793 CB ASP A 52 3.486 8.145 3.306 1.00 0.34 C ATOM 794 CG ASP A 52 3.466 7.255 4.537 1.00 0.44 C ATOM 795 OD1 ASP A 52 4.240 7.510 5.479 1.00 0.51 O ATOM 796 OD2 ASP A 52 2.640 6.315 4.576 1.00 0.63 O ATOM 0 H ASP A 52 3.665 9.025 1.037 1.00 0.27 H new ATOM 0 HA ASP A 52 5.592 8.583 3.132 1.00 0.29 H new ATOM 0 HB2 ASP A 52 3.279 9.171 3.609 1.00 0.34 H new ATOM 0 HB3 ASP A 52 2.681 7.841 2.637 1.00 0.34 H new ATOM 801 N CYS A 53 4.398 6.040 1.435 1.00 0.25 N ATOM 802 CA CYS A 53 4.630 4.675 0.980 1.00 0.25 C ATOM 803 C CYS A 53 6.025 4.510 0.362 1.00 0.25 C ATOM 804 O CYS A 53 6.748 3.559 0.672 1.00 0.31 O ATOM 805 CB CYS A 53 3.544 4.304 -0.036 1.00 0.24 C ATOM 806 SG CYS A 53 3.821 2.735 -0.910 1.00 0.29 S ATOM 0 H CYS A 53 3.546 6.457 1.061 1.00 0.25 H new ATOM 0 HA CYS A 53 4.583 4.006 1.839 1.00 0.25 H new ATOM 0 HB2 CYS A 53 2.586 4.251 0.481 1.00 0.24 H new ATOM 0 HB3 CYS A 53 3.466 5.104 -0.772 1.00 0.24 H new ATOM 811 N GLU A 54 6.405 5.446 -0.496 1.00 0.22 N ATOM 812 CA GLU A 54 7.678 5.378 -1.188 1.00 0.26 C ATOM 813 C GLU A 54 8.812 5.733 -0.264 1.00 0.28 C ATOM 814 O GLU A 54 9.936 5.283 -0.461 1.00 0.32 O ATOM 815 CB GLU A 54 7.720 6.324 -2.395 1.00 0.27 C ATOM 816 CG GLU A 54 7.856 7.798 -2.029 1.00 0.25 C ATOM 817 CD GLU A 54 8.033 8.696 -3.237 1.00 0.32 C ATOM 818 OE1 GLU A 54 9.059 8.574 -3.935 1.00 0.52 O ATOM 819 OE2 GLU A 54 7.132 9.520 -3.503 1.00 0.44 O ATOM 0 H GLU A 54 5.844 6.265 -0.729 1.00 0.22 H new ATOM 0 HA GLU A 54 7.789 4.351 -1.535 1.00 0.26 H new ATOM 0 HB2 GLU A 54 8.556 6.041 -3.035 1.00 0.27 H new ATOM 0 HB3 GLU A 54 6.810 6.189 -2.980 1.00 0.27 H new ATOM 0 HG2 GLU A 54 6.971 8.112 -1.477 1.00 0.25 H new ATOM 0 HG3 GLU A 54 8.709 7.924 -1.362 1.00 0.25 H new ATOM 826 N ALA A 55 8.523 6.559 0.726 1.00 0.29 N ATOM 827 CA ALA A 55 9.536 6.952 1.665 1.00 0.33 C ATOM 828 C ALA A 55 10.131 5.711 2.292 1.00 0.36 C ATOM 829 O ALA A 55 11.267 5.348 2.006 1.00 0.42 O ATOM 830 CB ALA A 55 8.964 7.884 2.725 1.00 0.35 C ATOM 0 H ALA A 55 7.601 6.963 0.892 1.00 0.29 H new ATOM 0 HA ALA A 55 10.320 7.502 1.144 1.00 0.33 H new ATOM 0 HB1 ALA A 55 9.751 8.167 3.424 1.00 0.35 H new ATOM 0 HB2 ALA A 55 8.565 8.778 2.246 1.00 0.35 H new ATOM 0 HB3 ALA A 55 8.166 7.375 3.265 1.00 0.35 H new ATOM 836 N THR A 56 9.320 5.020 3.065 1.00 0.34 N ATOM 837 CA THR A 56 9.764 3.835 3.772 1.00 0.37 C ATOM 838 C THR A 56 10.289 2.761 2.805 1.00 0.34 C ATOM 839 O THR A 56 11.457 2.360 2.876 1.00 0.41 O ATOM 840 CB THR A 56 8.628 3.282 4.678 1.00 0.38 C ATOM 841 OG1 THR A 56 9.021 2.061 5.312 1.00 0.41 O ATOM 842 CG2 THR A 56 7.338 3.058 3.896 1.00 0.36 C ATOM 0 H THR A 56 8.341 5.261 3.221 1.00 0.34 H new ATOM 0 HA THR A 56 10.599 4.119 4.413 1.00 0.37 H new ATOM 0 HB THR A 56 8.441 4.037 5.442 1.00 0.38 H new ATOM 0 HG1 THR A 56 8.289 1.736 5.877 1.00 0.41 H new ATOM 0 HG21 THR A 56 6.569 2.671 4.565 1.00 0.36 H new ATOM 0 HG22 THR A 56 7.004 4.003 3.467 1.00 0.36 H new ATOM 0 HG23 THR A 56 7.518 2.340 3.096 1.00 0.36 H new ATOM 850 N CYS A 57 9.468 2.378 1.842 1.00 0.30 N ATOM 851 CA CYS A 57 9.763 1.211 1.025 1.00 0.33 C ATOM 852 C CYS A 57 10.738 1.557 -0.095 1.00 0.43 C ATOM 853 O CYS A 57 11.832 1.002 -0.163 1.00 0.61 O ATOM 854 CB CYS A 57 8.464 0.627 0.459 1.00 0.34 C ATOM 855 SG CYS A 57 8.654 -0.938 -0.466 1.00 0.56 S ATOM 0 H CYS A 57 8.597 2.854 1.607 1.00 0.30 H new ATOM 0 HA CYS A 57 10.240 0.459 1.654 1.00 0.33 H new ATOM 0 HB2 CYS A 57 7.769 0.462 1.283 1.00 0.34 H new ATOM 0 HB3 CYS A 57 8.008 1.367 -0.199 1.00 0.34 H new ATOM 860 N VAL A 58 10.361 2.510 -0.942 1.00 0.37 N ATOM 861 CA VAL A 58 11.138 2.825 -2.134 1.00 0.46 C ATOM 862 C VAL A 58 12.569 3.275 -1.801 1.00 0.54 C ATOM 863 O VAL A 58 13.494 2.984 -2.565 1.00 0.62 O ATOM 864 CB VAL A 58 10.424 3.880 -3.017 1.00 0.46 C ATOM 865 CG1 VAL A 58 11.356 4.430 -4.086 1.00 0.58 C ATOM 866 CG2 VAL A 58 9.184 3.275 -3.666 1.00 0.47 C ATOM 0 H VAL A 58 9.522 3.077 -0.824 1.00 0.37 H new ATOM 0 HA VAL A 58 11.215 1.898 -2.703 1.00 0.46 H new ATOM 0 HB VAL A 58 10.124 4.706 -2.372 1.00 0.46 H new ATOM 0 HG11 VAL A 58 10.825 5.167 -4.688 1.00 0.58 H new ATOM 0 HG12 VAL A 58 12.216 4.901 -3.611 1.00 0.58 H new ATOM 0 HG13 VAL A 58 11.696 3.616 -4.726 1.00 0.58 H new ATOM 0 HG21 VAL A 58 8.693 4.027 -4.283 1.00 0.47 H new ATOM 0 HG22 VAL A 58 9.475 2.429 -4.288 1.00 0.47 H new ATOM 0 HG23 VAL A 58 8.496 2.936 -2.891 1.00 0.47 H new ATOM 876 N THR A 59 12.787 3.953 -0.671 1.00 0.56 N ATOM 877 CA THR A 59 14.148 4.359 -0.353 1.00 0.70 C ATOM 878 C THR A 59 14.953 3.208 0.221 1.00 0.78 C ATOM 879 O THR A 59 16.078 2.945 -0.207 1.00 0.95 O ATOM 880 CB THR A 59 14.232 5.544 0.621 1.00 0.91 C ATOM 881 OG1 THR A 59 13.733 5.187 1.914 1.00 1.11 O ATOM 882 CG2 THR A 59 13.478 6.744 0.080 1.00 0.99 C ATOM 0 H THR A 59 12.073 4.220 0.007 1.00 0.56 H new ATOM 0 HA THR A 59 14.568 4.679 -1.307 1.00 0.70 H new ATOM 0 HB THR A 59 15.284 5.812 0.723 1.00 0.91 H new ATOM 0 HG1 THR A 59 12.831 4.815 1.825 1.00 1.11 H new ATOM 0 HG21 THR A 59 13.552 7.570 0.788 1.00 0.99 H new ATOM 0 HG22 THR A 59 13.909 7.044 -0.875 1.00 0.99 H new ATOM 0 HG23 THR A 59 12.430 6.481 -0.062 1.00 0.99 H new ATOM 890 N ALA A 60 14.370 2.526 1.187 1.00 0.74 N ATOM 891 CA ALA A 60 15.063 1.452 1.890 1.00 0.91 C ATOM 892 C ALA A 60 15.149 0.161 1.067 1.00 0.96 C ATOM 893 O ALA A 60 15.693 -0.835 1.547 1.00 1.14 O ATOM 894 CB ALA A 60 14.393 1.190 3.228 1.00 1.09 C ATOM 0 H ALA A 60 13.416 2.693 1.507 1.00 0.74 H new ATOM 0 HA ALA A 60 16.088 1.784 2.054 1.00 0.91 H new ATOM 0 HB1 ALA A 60 14.917 0.387 3.746 1.00 1.09 H new ATOM 0 HB2 ALA A 60 14.426 2.095 3.835 1.00 1.09 H new ATOM 0 HB3 ALA A 60 13.355 0.900 3.065 1.00 1.09 H new ATOM 900 N GLU A 61 14.613 0.190 -0.160 1.00 0.97 N ATOM 901 CA GLU A 61 14.673 -0.947 -1.094 1.00 1.21 C ATOM 902 C GLU A 61 16.004 -1.684 -1.016 1.00 1.48 C ATOM 903 O GLU A 61 17.042 -1.078 -1.355 1.00 2.04 O ATOM 904 CB GLU A 61 14.450 -0.470 -2.527 1.00 1.34 C ATOM 905 CG GLU A 61 13.013 -0.098 -2.826 1.00 1.55 C ATOM 906 CD GLU A 61 12.163 -1.280 -3.259 1.00 2.21 C ATOM 907 OE1 GLU A 61 12.327 -2.389 -2.707 1.00 2.51 O ATOM 908 OE2 GLU A 61 11.326 -1.097 -4.171 1.00 2.69 O ATOM 909 OXT GLU A 61 16.008 -2.863 -0.617 1.00 1.82 O ATOM 0 H GLU A 61 14.124 1.003 -0.536 1.00 0.97 H new ATOM 0 HA GLU A 61 13.882 -1.638 -0.803 1.00 1.21 H new ATOM 0 HB2 GLU A 61 15.087 0.394 -2.717 1.00 1.34 H new ATOM 0 HB3 GLU A 61 14.764 -1.255 -3.215 1.00 1.34 H new ATOM 0 HG2 GLU A 61 12.570 0.353 -1.938 1.00 1.55 H new ATOM 0 HG3 GLU A 61 12.997 0.659 -3.610 1.00 1.55 H new TER 916 GLU A 61