USER MOD reduce.3.24.130724 H: found=0, std=0, add=474, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 475 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 ASN : amide:sc= 0.29 K(o=0.29,f=-7.9!) USER MOD Set 1.2: A 54 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 49 THR OG1 : rot -58:sc= 0.565 USER MOD Set 2.2: A 74 THR OG1 : rot 107:sc= 1.79 USER MOD Set 3.1: A 18 SER OG : rot 179:sc= 1.19 USER MOD Set 3.2: A 46 SER OG : rot -153:sc= 2.11 USER MOD Set 3.3: A 47 HIS : no HE2:sc= -1.21! C(o=2.1!,f=-11!) USER MOD Single : A 15 ASN : amide:sc= -0.533 X(o=-0.53,f=-0.056) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -0.15 X(o=-0.15,f=-0.17) USER MOD Single : A 22 THR OG1 : rot -71:sc= 0.148 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= -0.0305 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= -1.23! K(o=-1.2!,f=-0.23) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 TYR OH : rot 180:sc= -0.675 USER MOD Single : A 50 TYR OH : rot 180:sc= -0.0192 USER MOD Single : A 53 LYS NZ :NH3+ -166:sc= -0.0945 (180deg=-0.374) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ -129:sc= 1.23 (180deg=-0.101) USER MOD Single : A 63 LYS NZ :NH3+ 165:sc= -0.0472 (180deg=-0.287) USER MOD Single : A 65 GLN : amide:sc= -0.0688 K(o=-0.069,f=-1.3) USER MOD Single : A 67 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 TYR OH : rot 180:sc= 0 USER MOD Single : A 73 MET CE :methyl -162:sc= -1.8 (180deg=-2.1!) USER MOD Single : A 76 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 66 N ASN A 15 11.366 -2.116 2.672 1.00 0.68 N ATOM 67 CA ASN A 15 11.994 -1.928 1.373 1.00 0.59 C ATOM 68 C ASN A 15 11.564 -3.086 0.486 1.00 0.47 C ATOM 69 O ASN A 15 12.340 -3.662 -0.285 1.00 0.46 O ATOM 70 CB ASN A 15 13.526 -1.820 1.496 1.00 0.71 C ATOM 71 CG ASN A 15 14.193 -3.060 2.066 1.00 1.48 C ATOM 72 OD1 ASN A 15 14.271 -3.236 3.281 1.00 2.06 O ATOM 73 ND2 ASN A 15 14.711 -3.909 1.196 1.00 2.23 N ATOM 0 HA ASN A 15 11.673 -0.987 0.927 1.00 0.59 H new ATOM 0 HB2 ASN A 15 13.945 -1.616 0.511 1.00 0.71 H new ATOM 0 HB3 ASN A 15 13.769 -0.967 2.129 1.00 0.71 H new ATOM 0 HD21 ASN A 15 15.196 -4.744 1.525 1.00 2.23 H new ATOM 0 HD22 ASN A 15 14.626 -3.729 0.196 1.00 2.23 H new ATOM 80 N ILE A 16 10.284 -3.392 0.613 1.00 0.46 N ATOM 81 CA ILE A 16 9.668 -4.554 0.006 1.00 0.46 C ATOM 82 C ILE A 16 8.303 -4.153 -0.558 1.00 0.47 C ATOM 83 O ILE A 16 7.316 -4.029 0.177 1.00 0.57 O ATOM 84 CB ILE A 16 9.512 -5.727 1.024 1.00 0.56 C ATOM 85 CG1 ILE A 16 10.813 -6.531 1.159 1.00 0.72 C ATOM 86 CG2 ILE A 16 8.372 -6.662 0.633 1.00 0.58 C ATOM 87 CD1 ILE A 16 11.870 -5.883 2.024 1.00 0.77 C ATOM 0 H ILE A 16 9.631 -2.825 1.154 1.00 0.46 H new ATOM 0 HA ILE A 16 10.314 -4.911 -0.796 1.00 0.46 H new ATOM 0 HB ILE A 16 9.277 -5.275 1.988 1.00 0.56 H new ATOM 0 HG12 ILE A 16 10.577 -7.512 1.572 1.00 0.72 H new ATOM 0 HG13 ILE A 16 11.227 -6.695 0.164 1.00 0.72 H new ATOM 0 HG21 ILE A 16 8.294 -7.466 1.365 1.00 0.58 H new ATOM 0 HG22 ILE A 16 7.436 -6.104 0.606 1.00 0.58 H new ATOM 0 HG23 ILE A 16 8.570 -7.085 -0.352 1.00 0.58 H new ATOM 0 HD11 ILE A 16 12.752 -6.522 2.061 1.00 0.77 H new ATOM 0 HD12 ILE A 16 12.141 -4.915 1.603 1.00 0.77 H new ATOM 0 HD13 ILE A 16 11.480 -5.744 3.032 1.00 0.77 H new ATOM 99 N GLY A 17 8.267 -3.905 -1.856 1.00 0.41 N ATOM 100 CA GLY A 17 7.033 -3.520 -2.501 1.00 0.44 C ATOM 101 C GLY A 17 6.195 -4.727 -2.855 1.00 0.37 C ATOM 102 O GLY A 17 6.640 -5.867 -2.694 1.00 0.35 O ATOM 0 H GLY A 17 9.074 -3.964 -2.477 1.00 0.41 H new ATOM 0 HA2 GLY A 17 6.466 -2.862 -1.842 1.00 0.44 H new ATOM 0 HA3 GLY A 17 7.255 -2.952 -3.404 1.00 0.44 H new ATOM 106 N SER A 18 4.992 -4.498 -3.353 1.00 0.39 N ATOM 107 CA SER A 18 4.103 -5.593 -3.676 1.00 0.32 C ATOM 108 C SER A 18 3.514 -5.423 -5.073 1.00 0.37 C ATOM 109 O SER A 18 3.104 -4.332 -5.451 1.00 0.45 O ATOM 110 CB SER A 18 2.987 -5.688 -2.632 1.00 0.32 C ATOM 111 OG SER A 18 2.332 -6.945 -2.694 1.00 1.00 O ATOM 0 H SER A 18 4.613 -3.570 -3.540 1.00 0.39 H new ATOM 0 HA SER A 18 4.678 -6.519 -3.664 1.00 0.32 H new ATOM 0 HB2 SER A 18 3.404 -5.541 -1.636 1.00 0.32 H new ATOM 0 HB3 SER A 18 2.263 -4.889 -2.796 1.00 0.32 H new ATOM 0 HG SER A 18 1.634 -6.984 -2.007 1.00 1.00 H new ATOM 117 N LYS A 19 3.472 -6.511 -5.836 1.00 0.39 N ATOM 118 CA LYS A 19 2.949 -6.468 -7.198 1.00 0.49 C ATOM 119 C LYS A 19 1.455 -6.741 -7.227 1.00 0.38 C ATOM 120 O LYS A 19 0.878 -6.976 -8.290 1.00 0.41 O ATOM 121 CB LYS A 19 3.663 -7.471 -8.087 1.00 0.69 C ATOM 122 CG LYS A 19 5.158 -7.256 -8.172 1.00 0.96 C ATOM 123 CD LYS A 19 5.666 -7.488 -9.575 1.00 1.10 C ATOM 124 CE LYS A 19 5.485 -8.931 -10.012 1.00 1.75 C ATOM 125 NZ LYS A 19 5.700 -9.102 -11.471 1.00 2.49 N ATOM 0 H LYS A 19 3.793 -7.431 -5.536 1.00 0.39 H new ATOM 0 HA LYS A 19 3.128 -5.462 -7.578 1.00 0.49 H new ATOM 0 HB2 LYS A 19 3.471 -8.476 -7.712 1.00 0.69 H new ATOM 0 HB3 LYS A 19 3.240 -7.419 -9.090 1.00 0.69 H new ATOM 0 HG2 LYS A 19 5.400 -6.241 -7.858 1.00 0.96 H new ATOM 0 HG3 LYS A 19 5.665 -7.932 -7.483 1.00 0.96 H new ATOM 0 HD2 LYS A 19 5.138 -6.831 -10.266 1.00 1.10 H new ATOM 0 HD3 LYS A 19 6.722 -7.223 -9.627 1.00 1.10 H new ATOM 0 HE2 LYS A 19 6.183 -9.565 -9.466 1.00 1.75 H new ATOM 0 HE3 LYS A 19 4.481 -9.265 -9.752 1.00 1.75 H new ATOM 0 HZ1 LYS A 19 5.567 -10.101 -11.727 1.00 2.49 H new ATOM 0 HZ2 LYS A 19 5.017 -8.517 -11.993 1.00 2.49 H new ATOM 0 HZ3 LYS A 19 6.667 -8.808 -11.716 1.00 2.49 H new ATOM 139 N ALA A 20 0.837 -6.722 -6.057 1.00 0.31 N ATOM 140 CA ALA A 20 -0.597 -6.915 -5.954 1.00 0.26 C ATOM 141 C ALA A 20 -1.329 -5.777 -6.635 1.00 0.21 C ATOM 142 O ALA A 20 -0.881 -4.627 -6.616 1.00 0.27 O ATOM 143 CB ALA A 20 -1.013 -7.025 -4.502 1.00 0.23 C ATOM 0 H ALA A 20 1.309 -6.574 -5.165 1.00 0.31 H new ATOM 0 HA ALA A 20 -0.861 -7.845 -6.456 1.00 0.26 H new ATOM 0 HB1 ALA A 20 -2.092 -7.169 -4.443 1.00 0.23 H new ATOM 0 HB2 ALA A 20 -0.507 -7.874 -4.042 1.00 0.23 H new ATOM 0 HB3 ALA A 20 -0.740 -6.111 -3.975 1.00 0.23 H new ATOM 149 N GLN A 21 -2.444 -6.121 -7.241 1.00 0.24 N ATOM 150 CA GLN A 21 -3.227 -5.186 -8.018 1.00 0.25 C ATOM 151 C GLN A 21 -3.798 -4.073 -7.159 1.00 0.21 C ATOM 152 O GLN A 21 -4.463 -4.329 -6.150 1.00 0.23 O ATOM 153 CB GLN A 21 -4.347 -5.926 -8.719 1.00 0.33 C ATOM 154 CG GLN A 21 -3.919 -6.553 -10.030 1.00 1.08 C ATOM 155 CD GLN A 21 -2.997 -7.741 -9.848 1.00 1.45 C ATOM 156 OE1 GLN A 21 -1.774 -7.600 -9.822 1.00 1.96 O ATOM 157 NE2 GLN A 21 -3.579 -8.919 -9.714 1.00 1.95 N ATOM 0 H GLN A 21 -2.835 -7.063 -7.208 1.00 0.24 H new ATOM 0 HA GLN A 21 -2.568 -4.725 -8.753 1.00 0.25 H new ATOM 0 HB2 GLN A 21 -4.728 -6.705 -8.059 1.00 0.33 H new ATOM 0 HB3 GLN A 21 -5.169 -5.235 -8.905 1.00 0.33 H new ATOM 0 HG2 GLN A 21 -4.805 -6.869 -10.581 1.00 1.08 H new ATOM 0 HG3 GLN A 21 -3.417 -5.801 -10.639 1.00 1.08 H new ATOM 0 HE21 GLN A 21 -4.596 -8.991 -9.742 1.00 1.95 H new ATOM 0 HE22 GLN A 21 -3.011 -9.756 -9.583 1.00 1.95 H new ATOM 166 N THR A 22 -3.527 -2.839 -7.560 1.00 0.22 N ATOM 167 CA THR A 22 -4.119 -1.685 -6.916 1.00 0.22 C ATOM 168 C THR A 22 -5.619 -1.677 -7.191 1.00 0.24 C ATOM 169 O THR A 22 -6.052 -1.847 -8.332 1.00 0.29 O ATOM 170 CB THR A 22 -3.475 -0.380 -7.422 1.00 0.26 C ATOM 171 OG1 THR A 22 -2.495 -0.687 -8.426 1.00 0.57 O ATOM 172 CG2 THR A 22 -2.812 0.392 -6.285 1.00 0.28 C ATOM 0 H THR A 22 -2.898 -2.615 -8.331 1.00 0.22 H new ATOM 0 HA THR A 22 -3.942 -1.747 -5.842 1.00 0.22 H new ATOM 0 HB THR A 22 -4.262 0.245 -7.844 1.00 0.26 H new ATOM 0 HG1 THR A 22 -1.718 -1.111 -8.006 1.00 0.57 H new ATOM 0 HG21 THR A 22 -2.368 1.307 -6.677 1.00 0.28 H new ATOM 0 HG22 THR A 22 -3.559 0.645 -5.533 1.00 0.28 H new ATOM 0 HG23 THR A 22 -2.035 -0.223 -5.832 1.00 0.28 H new ATOM 180 N ILE A 23 -6.402 -1.500 -6.141 1.00 0.23 N ATOM 181 CA ILE A 23 -7.853 -1.645 -6.219 1.00 0.28 C ATOM 182 C ILE A 23 -8.487 -0.489 -6.989 1.00 0.36 C ATOM 183 O ILE A 23 -9.658 -0.545 -7.370 1.00 0.43 O ATOM 184 CB ILE A 23 -8.457 -1.725 -4.809 1.00 0.28 C ATOM 185 CG1 ILE A 23 -7.495 -2.474 -3.902 1.00 0.22 C ATOM 186 CG2 ILE A 23 -9.806 -2.429 -4.822 1.00 0.34 C ATOM 187 CD1 ILE A 23 -8.116 -2.920 -2.614 1.00 0.26 C ATOM 0 H ILE A 23 -6.057 -1.253 -5.214 1.00 0.23 H new ATOM 0 HA ILE A 23 -8.066 -2.569 -6.756 1.00 0.28 H new ATOM 0 HB ILE A 23 -8.614 -0.712 -4.439 1.00 0.28 H new ATOM 0 HG12 ILE A 23 -7.111 -3.345 -4.433 1.00 0.22 H new ATOM 0 HG13 ILE A 23 -6.641 -1.833 -3.682 1.00 0.22 H new ATOM 0 HG21 ILE A 23 -10.206 -2.469 -3.809 1.00 0.34 H new ATOM 0 HG22 ILE A 23 -10.496 -1.881 -5.463 1.00 0.34 H new ATOM 0 HG23 ILE A 23 -9.684 -3.443 -5.204 1.00 0.34 H new ATOM 0 HD11 ILE A 23 -7.373 -3.448 -2.016 1.00 0.26 H new ATOM 0 HD12 ILE A 23 -8.475 -2.051 -2.063 1.00 0.26 H new ATOM 0 HD13 ILE A 23 -8.952 -3.587 -2.825 1.00 0.26 H new ATOM 199 N GLY A 24 -7.698 0.550 -7.216 1.00 0.38 N ATOM 200 CA GLY A 24 -8.159 1.689 -7.976 1.00 0.45 C ATOM 201 C GLY A 24 -7.010 2.571 -8.400 1.00 0.31 C ATOM 202 O GLY A 24 -5.875 2.099 -8.529 1.00 0.34 O ATOM 0 H GLY A 24 -6.737 0.623 -6.883 1.00 0.38 H new ATOM 0 HA2 GLY A 24 -8.700 1.345 -8.858 1.00 0.45 H new ATOM 0 HA3 GLY A 24 -8.862 2.268 -7.377 1.00 0.45 H new ATOM 206 N GLU A 25 -7.296 3.847 -8.615 1.00 0.26 N ATOM 207 CA GLU A 25 -6.283 4.815 -8.960 1.00 0.29 C ATOM 208 C GLU A 25 -5.333 5.018 -7.785 1.00 0.25 C ATOM 209 O GLU A 25 -5.766 5.064 -6.631 1.00 0.32 O ATOM 210 CB GLU A 25 -6.959 6.134 -9.328 1.00 0.46 C ATOM 211 CG GLU A 25 -5.985 7.226 -9.690 1.00 1.30 C ATOM 212 CD GLU A 25 -6.663 8.551 -9.970 1.00 1.45 C ATOM 213 OE1 GLU A 25 -6.892 9.322 -9.016 1.00 2.04 O ATOM 214 OE2 GLU A 25 -6.972 8.827 -11.147 1.00 1.33 O ATOM 0 H GLU A 25 -8.238 4.233 -8.554 1.00 0.26 H new ATOM 0 HA GLU A 25 -5.706 4.454 -9.811 1.00 0.29 H new ATOM 0 HB2 GLU A 25 -7.633 5.966 -10.168 1.00 0.46 H new ATOM 0 HB3 GLU A 25 -7.571 6.466 -8.489 1.00 0.46 H new ATOM 0 HG2 GLU A 25 -5.271 7.354 -8.876 1.00 1.30 H new ATOM 0 HG3 GLU A 25 -5.416 6.922 -10.569 1.00 1.30 H new ATOM 221 N VAL A 26 -4.043 5.121 -8.078 1.00 0.23 N ATOM 222 CA VAL A 26 -3.057 5.360 -7.040 1.00 0.20 C ATOM 223 C VAL A 26 -3.210 6.771 -6.507 1.00 0.22 C ATOM 224 O VAL A 26 -2.971 7.751 -7.217 1.00 0.24 O ATOM 225 CB VAL A 26 -1.616 5.149 -7.541 1.00 0.21 C ATOM 226 CG1 VAL A 26 -0.627 5.304 -6.393 1.00 0.19 C ATOM 227 CG2 VAL A 26 -1.487 3.782 -8.192 1.00 0.26 C ATOM 0 H VAL A 26 -3.660 5.043 -9.020 1.00 0.23 H new ATOM 0 HA VAL A 26 -3.236 4.635 -6.246 1.00 0.20 H new ATOM 0 HB VAL A 26 -1.385 5.908 -8.288 1.00 0.21 H new ATOM 0 HG11 VAL A 26 0.387 5.152 -6.763 1.00 0.19 H new ATOM 0 HG12 VAL A 26 -0.713 6.305 -5.971 1.00 0.19 H new ATOM 0 HG13 VAL A 26 -0.846 4.566 -5.622 1.00 0.19 H new ATOM 0 HG21 VAL A 26 -0.465 3.641 -8.543 1.00 0.26 H new ATOM 0 HG22 VAL A 26 -1.730 3.008 -7.464 1.00 0.26 H new ATOM 0 HG23 VAL A 26 -2.173 3.715 -9.036 1.00 0.26 H new ATOM 237 N LYS A 27 -3.628 6.866 -5.264 1.00 0.28 N ATOM 238 CA LYS A 27 -3.926 8.147 -4.662 1.00 0.33 C ATOM 239 C LYS A 27 -2.884 8.501 -3.616 1.00 0.26 C ATOM 240 O LYS A 27 -2.515 7.679 -2.777 1.00 0.31 O ATOM 241 CB LYS A 27 -5.337 8.125 -4.068 1.00 0.48 C ATOM 242 CG LYS A 27 -5.591 6.956 -3.128 1.00 1.03 C ATOM 243 CD LYS A 27 -7.077 6.747 -2.875 1.00 1.43 C ATOM 244 CE LYS A 27 -7.799 6.264 -4.126 1.00 2.04 C ATOM 245 NZ LYS A 27 -9.235 5.987 -3.867 1.00 2.50 N ATOM 0 H LYS A 27 -3.770 6.066 -4.647 1.00 0.28 H new ATOM 0 HA LYS A 27 -3.892 8.921 -5.429 1.00 0.33 H new ATOM 0 HB2 LYS A 27 -5.508 9.056 -3.528 1.00 0.48 H new ATOM 0 HB3 LYS A 27 -6.062 8.089 -4.881 1.00 0.48 H new ATOM 0 HG2 LYS A 27 -5.163 6.048 -3.553 1.00 1.03 H new ATOM 0 HG3 LYS A 27 -5.082 7.134 -2.181 1.00 1.03 H new ATOM 0 HD2 LYS A 27 -7.211 6.020 -2.074 1.00 1.43 H new ATOM 0 HD3 LYS A 27 -7.523 7.682 -2.535 1.00 1.43 H new ATOM 0 HE2 LYS A 27 -7.710 7.017 -4.909 1.00 2.04 H new ATOM 0 HE3 LYS A 27 -7.316 5.360 -4.497 1.00 2.04 H new ATOM 0 HZ1 LYS A 27 -9.689 5.661 -4.744 1.00 2.50 H new ATOM 0 HZ2 LYS A 27 -9.320 5.250 -3.138 1.00 2.50 H new ATOM 0 HZ3 LYS A 27 -9.702 6.856 -3.538 1.00 2.50 H new ATOM 259 N ARG A 28 -2.393 9.724 -3.701 1.00 0.26 N ATOM 260 CA ARG A 28 -1.367 10.209 -2.795 1.00 0.23 C ATOM 261 C ARG A 28 -1.902 10.328 -1.370 1.00 0.21 C ATOM 262 O ARG A 28 -3.046 10.736 -1.151 1.00 0.29 O ATOM 263 CB ARG A 28 -0.836 11.555 -3.288 1.00 0.31 C ATOM 264 CG ARG A 28 -1.921 12.600 -3.482 1.00 1.25 C ATOM 265 CD ARG A 28 -1.390 13.838 -4.179 1.00 1.23 C ATOM 266 NE ARG A 28 -2.433 14.845 -4.358 1.00 1.92 N ATOM 267 CZ ARG A 28 -2.195 16.123 -4.645 1.00 2.19 C ATOM 268 NH1 ARG A 28 -0.952 16.537 -4.867 1.00 1.66 N ATOM 269 NH2 ARG A 28 -3.204 16.981 -4.734 1.00 3.25 N ATOM 0 H ARG A 28 -2.692 10.407 -4.397 1.00 0.26 H new ATOM 0 HA ARG A 28 -0.549 9.489 -2.780 1.00 0.23 H new ATOM 0 HB2 ARG A 28 -0.104 11.931 -2.574 1.00 0.31 H new ATOM 0 HB3 ARG A 28 -0.313 11.406 -4.233 1.00 0.31 H new ATOM 0 HG2 ARG A 28 -2.736 12.174 -4.068 1.00 1.25 H new ATOM 0 HG3 ARG A 28 -2.336 12.878 -2.513 1.00 1.25 H new ATOM 0 HD2 ARG A 28 -0.572 14.261 -3.597 1.00 1.23 H new ATOM 0 HD3 ARG A 28 -0.980 13.561 -5.150 1.00 1.23 H new ATOM 0 HE ARG A 28 -3.404 14.551 -4.257 1.00 1.92 H new ATOM 0 HH11 ARG A 28 -0.178 15.875 -4.818 1.00 1.66 H new ATOM 0 HH12 ARG A 28 -0.772 17.517 -5.087 1.00 1.66 H new ATOM 0 HH21 ARG A 28 -4.161 16.661 -4.583 1.00 3.25 H new ATOM 0 HH22 ARG A 28 -3.023 17.960 -4.954 1.00 3.25 H new ATOM 283 N ALA A 29 -1.068 9.969 -0.410 1.00 0.17 N ATOM 284 CA ALA A 29 -1.448 9.991 0.991 1.00 0.19 C ATOM 285 C ALA A 29 -0.468 10.846 1.784 1.00 0.24 C ATOM 286 O ALA A 29 0.703 10.966 1.421 1.00 0.33 O ATOM 287 CB ALA A 29 -1.494 8.572 1.543 1.00 0.16 C ATOM 0 H ALA A 29 -0.112 9.655 -0.579 1.00 0.17 H new ATOM 0 HA ALA A 29 -2.442 10.429 1.084 1.00 0.19 H new ATOM 0 HB1 ALA A 29 -1.780 8.600 2.594 1.00 0.16 H new ATOM 0 HB2 ALA A 29 -2.224 7.987 0.984 1.00 0.16 H new ATOM 0 HB3 ALA A 29 -0.511 8.112 1.447 1.00 0.16 H new ATOM 293 N SER A 30 -0.963 11.457 2.855 1.00 0.30 N ATOM 294 CA SER A 30 -0.151 12.337 3.687 1.00 0.37 C ATOM 295 C SER A 30 0.777 11.540 4.599 1.00 0.29 C ATOM 296 O SER A 30 1.751 12.076 5.125 1.00 0.42 O ATOM 297 CB SER A 30 -1.058 13.240 4.523 1.00 0.53 C ATOM 298 OG SER A 30 -1.987 13.926 3.700 1.00 1.37 O ATOM 0 H SER A 30 -1.929 11.358 3.168 1.00 0.30 H new ATOM 0 HA SER A 30 0.468 12.949 3.031 1.00 0.37 H new ATOM 0 HB2 SER A 30 -1.592 12.642 5.261 1.00 0.53 H new ATOM 0 HB3 SER A 30 -0.453 13.960 5.074 1.00 0.53 H new ATOM 0 HG SER A 30 -2.558 14.496 4.256 1.00 1.37 H new ATOM 304 N SER A 31 0.467 10.266 4.785 1.00 0.19 N ATOM 305 CA SER A 31 1.271 9.395 5.625 1.00 0.19 C ATOM 306 C SER A 31 0.934 7.937 5.341 1.00 0.18 C ATOM 307 O SER A 31 -0.008 7.653 4.595 1.00 0.21 O ATOM 308 CB SER A 31 1.029 9.711 7.103 1.00 0.25 C ATOM 309 OG SER A 31 -0.346 9.590 7.428 1.00 0.78 O ATOM 0 H SER A 31 -0.342 9.811 4.362 1.00 0.19 H new ATOM 0 HA SER A 31 2.323 9.566 5.398 1.00 0.19 H new ATOM 0 HB2 SER A 31 1.615 9.034 7.724 1.00 0.25 H new ATOM 0 HB3 SER A 31 1.371 10.722 7.324 1.00 0.25 H new ATOM 0 HG SER A 31 -0.477 9.795 8.377 1.00 0.78 H new ATOM 315 N LEU A 32 1.690 7.016 5.920 1.00 0.17 N ATOM 316 CA LEU A 32 1.388 5.603 5.766 1.00 0.18 C ATOM 317 C LEU A 32 0.071 5.272 6.454 1.00 0.18 C ATOM 318 O LEU A 32 -0.763 4.554 5.906 1.00 0.21 O ATOM 319 CB LEU A 32 2.501 4.733 6.333 1.00 0.20 C ATOM 320 CG LEU A 32 2.162 3.246 6.373 1.00 0.26 C ATOM 321 CD1 LEU A 32 2.824 2.518 5.224 1.00 0.81 C ATOM 322 CD2 LEU A 32 2.546 2.639 7.704 1.00 0.87 C ATOM 0 H LEU A 32 2.508 7.219 6.494 1.00 0.17 H new ATOM 0 HA LEU A 32 1.303 5.393 4.700 1.00 0.18 H new ATOM 0 HB2 LEU A 32 3.401 4.875 5.734 1.00 0.20 H new ATOM 0 HB3 LEU A 32 2.734 5.070 7.343 1.00 0.20 H new ATOM 0 HG LEU A 32 1.083 3.137 6.262 1.00 0.26 H new ATOM 0 HD11 LEU A 32 2.570 1.459 5.270 1.00 0.81 H new ATOM 0 HD12 LEU A 32 2.474 2.934 4.279 1.00 0.81 H new ATOM 0 HD13 LEU A 32 3.905 2.635 5.294 1.00 0.81 H new ATOM 0 HD21 LEU A 32 2.294 1.579 7.707 1.00 0.87 H new ATOM 0 HD22 LEU A 32 3.618 2.758 7.862 1.00 0.87 H new ATOM 0 HD23 LEU A 32 2.003 3.143 8.504 1.00 0.87 H new ATOM 334 N SER A 33 -0.116 5.817 7.649 1.00 0.21 N ATOM 335 CA SER A 33 -1.351 5.618 8.391 1.00 0.24 C ATOM 336 C SER A 33 -2.543 6.157 7.597 1.00 0.20 C ATOM 337 O SER A 33 -3.654 5.634 7.687 1.00 0.20 O ATOM 338 CB SER A 33 -1.264 6.301 9.755 1.00 0.31 C ATOM 339 OG SER A 33 -0.137 5.837 10.480 1.00 0.99 O ATOM 0 H SER A 33 0.573 6.400 8.124 1.00 0.21 H new ATOM 0 HA SER A 33 -1.496 4.549 8.547 1.00 0.24 H new ATOM 0 HB2 SER A 33 -1.197 7.381 9.622 1.00 0.31 H new ATOM 0 HB3 SER A 33 -2.173 6.105 10.323 1.00 0.31 H new ATOM 0 HG SER A 33 -0.099 6.288 11.349 1.00 0.99 H new ATOM 345 N GLU A 34 -2.299 7.202 6.813 1.00 0.20 N ATOM 346 CA GLU A 34 -3.313 7.745 5.921 1.00 0.20 C ATOM 347 C GLU A 34 -3.618 6.747 4.805 1.00 0.18 C ATOM 348 O GLU A 34 -4.761 6.598 4.377 1.00 0.20 O ATOM 349 CB GLU A 34 -2.840 9.063 5.324 1.00 0.26 C ATOM 350 CG GLU A 34 -3.939 9.810 4.607 1.00 0.36 C ATOM 351 CD GLU A 34 -4.993 10.341 5.558 1.00 1.03 C ATOM 352 OE1 GLU A 34 -5.946 9.598 5.871 1.00 1.20 O ATOM 353 OE2 GLU A 34 -4.869 11.504 6.000 1.00 1.69 O ATOM 0 H GLU A 34 -1.404 7.690 6.779 1.00 0.20 H new ATOM 0 HA GLU A 34 -4.222 7.926 6.495 1.00 0.20 H new ATOM 0 HB2 GLU A 34 -2.438 9.692 6.118 1.00 0.26 H new ATOM 0 HB3 GLU A 34 -2.025 8.869 4.627 1.00 0.26 H new ATOM 0 HG2 GLU A 34 -3.506 10.640 4.049 1.00 0.36 H new ATOM 0 HG3 GLU A 34 -4.410 9.148 3.880 1.00 0.36 H new ATOM 360 N CYS A 35 -2.582 6.059 4.346 1.00 0.17 N ATOM 361 CA CYS A 35 -2.730 5.018 3.335 1.00 0.16 C ATOM 362 C CYS A 35 -3.521 3.842 3.907 1.00 0.16 C ATOM 363 O CYS A 35 -4.238 3.151 3.187 1.00 0.20 O ATOM 364 CB CYS A 35 -1.352 4.559 2.846 1.00 0.19 C ATOM 365 SG CYS A 35 -1.404 3.375 1.466 1.00 0.20 S ATOM 0 H CYS A 35 -1.622 6.204 4.660 1.00 0.17 H new ATOM 0 HA CYS A 35 -3.279 5.422 2.484 1.00 0.16 H new ATOM 0 HB2 CYS A 35 -0.779 5.433 2.538 1.00 0.19 H new ATOM 0 HB3 CYS A 35 -0.816 4.104 3.679 1.00 0.19 H new ATOM 370 N ARG A 36 -3.406 3.634 5.215 1.00 0.18 N ATOM 371 CA ARG A 36 -4.211 2.631 5.894 1.00 0.22 C ATOM 372 C ARG A 36 -5.687 3.007 5.813 1.00 0.25 C ATOM 373 O ARG A 36 -6.537 2.162 5.547 1.00 0.28 O ATOM 374 CB ARG A 36 -3.781 2.477 7.355 1.00 0.26 C ATOM 375 CG ARG A 36 -4.631 1.492 8.136 1.00 0.35 C ATOM 376 CD ARG A 36 -4.156 1.362 9.570 1.00 0.46 C ATOM 377 NE ARG A 36 -4.308 2.609 10.320 1.00 1.31 N ATOM 378 CZ ARG A 36 -4.013 2.739 11.611 1.00 1.67 C ATOM 379 NH1 ARG A 36 -3.562 1.698 12.299 1.00 1.32 N ATOM 380 NH2 ARG A 36 -4.181 3.906 12.216 1.00 2.77 N ATOM 0 H ARG A 36 -2.765 4.146 5.822 1.00 0.18 H new ATOM 0 HA ARG A 36 -4.058 1.673 5.396 1.00 0.22 H new ATOM 0 HB2 ARG A 36 -2.741 2.152 7.387 1.00 0.26 H new ATOM 0 HB3 ARG A 36 -3.826 3.451 7.843 1.00 0.26 H new ATOM 0 HG2 ARG A 36 -5.671 1.818 8.124 1.00 0.35 H new ATOM 0 HG3 ARG A 36 -4.598 0.517 7.651 1.00 0.35 H new ATOM 0 HD2 ARG A 36 -4.718 0.571 10.066 1.00 0.46 H new ATOM 0 HD3 ARG A 36 -3.108 1.061 9.578 1.00 0.46 H new ATOM 0 HE ARG A 36 -4.661 3.427 9.824 1.00 1.31 H new ATOM 0 HH11 ARG A 36 -3.441 0.796 11.838 1.00 1.32 H new ATOM 0 HH12 ARG A 36 -3.336 1.800 13.289 1.00 1.32 H new ATOM 0 HH21 ARG A 36 -4.537 4.706 11.692 1.00 2.77 H new ATOM 0 HH22 ARG A 36 -3.955 4.005 13.206 1.00 2.77 H new ATOM 394 N ALA A 37 -5.977 4.288 6.023 1.00 0.29 N ATOM 395 CA ALA A 37 -7.337 4.800 5.893 1.00 0.37 C ATOM 396 C ALA A 37 -7.839 4.615 4.464 1.00 0.37 C ATOM 397 O ALA A 37 -9.022 4.364 4.232 1.00 0.42 O ATOM 398 CB ALA A 37 -7.394 6.264 6.297 1.00 0.41 C ATOM 0 H ALA A 37 -5.286 4.992 6.284 1.00 0.29 H new ATOM 0 HA ALA A 37 -7.987 4.236 6.561 1.00 0.37 H new ATOM 0 HB1 ALA A 37 -8.415 6.630 6.194 1.00 0.41 H new ATOM 0 HB2 ALA A 37 -7.074 6.368 7.334 1.00 0.41 H new ATOM 0 HB3 ALA A 37 -6.734 6.845 5.653 1.00 0.41 H new ATOM 404 N ARG A 38 -6.919 4.723 3.512 1.00 0.33 N ATOM 405 CA ARG A 38 -7.221 4.456 2.114 1.00 0.36 C ATOM 406 C ARG A 38 -7.679 3.013 1.918 1.00 0.34 C ATOM 407 O ARG A 38 -8.555 2.734 1.098 1.00 0.42 O ATOM 408 CB ARG A 38 -6.008 4.744 1.247 1.00 0.39 C ATOM 409 CG ARG A 38 -6.077 6.080 0.543 1.00 0.73 C ATOM 410 CD ARG A 38 -6.032 7.218 1.531 1.00 1.47 C ATOM 411 NE ARG A 38 -6.031 8.526 0.874 1.00 1.91 N ATOM 412 CZ ARG A 38 -6.398 9.658 1.475 1.00 2.93 C ATOM 413 NH1 ARG A 38 -6.836 9.634 2.726 1.00 3.77 N ATOM 414 NH2 ARG A 38 -6.342 10.812 0.819 1.00 3.34 N ATOM 0 H ARG A 38 -5.952 4.996 3.687 1.00 0.33 H new ATOM 0 HA ARG A 38 -8.035 5.115 1.813 1.00 0.36 H new ATOM 0 HB2 ARG A 38 -5.112 4.714 1.867 1.00 0.39 H new ATOM 0 HB3 ARG A 38 -5.907 3.954 0.503 1.00 0.39 H new ATOM 0 HG2 ARG A 38 -5.246 6.169 -0.157 1.00 0.73 H new ATOM 0 HG3 ARG A 38 -6.994 6.139 -0.043 1.00 0.73 H new ATOM 0 HD2 ARG A 38 -6.891 7.150 2.199 1.00 1.47 H new ATOM 0 HD3 ARG A 38 -5.139 7.124 2.149 1.00 1.47 H new ATOM 0 HE ARG A 38 -5.732 8.574 -0.100 1.00 1.91 H new ATOM 0 HH11 ARG A 38 -6.892 8.749 3.230 1.00 3.77 H new ATOM 0 HH12 ARG A 38 -7.117 10.501 3.185 1.00 3.77 H new ATOM 0 HH21 ARG A 38 -6.017 10.834 -0.148 1.00 3.34 H new ATOM 0 HH22 ARG A 38 -6.624 11.676 1.282 1.00 3.34 H new ATOM 428 N CYS A 39 -7.094 2.102 2.682 1.00 0.28 N ATOM 429 CA CYS A 39 -7.463 0.702 2.616 1.00 0.31 C ATOM 430 C CYS A 39 -8.623 0.379 3.548 1.00 0.32 C ATOM 431 O CYS A 39 -9.205 -0.699 3.470 1.00 0.38 O ATOM 432 CB CYS A 39 -6.255 -0.171 2.926 1.00 0.36 C ATOM 433 SG CYS A 39 -5.191 -0.456 1.478 1.00 0.95 S ATOM 0 H CYS A 39 -6.359 2.312 3.357 1.00 0.28 H new ATOM 0 HA CYS A 39 -7.800 0.490 1.601 1.00 0.31 H new ATOM 0 HB2 CYS A 39 -5.667 0.299 3.715 1.00 0.36 H new ATOM 0 HB3 CYS A 39 -6.597 -1.131 3.313 1.00 0.36 H new ATOM 438 N GLN A 40 -8.958 1.305 4.432 1.00 0.35 N ATOM 439 CA GLN A 40 -10.185 1.186 5.203 1.00 0.41 C ATOM 440 C GLN A 40 -11.359 1.467 4.285 1.00 0.39 C ATOM 441 O GLN A 40 -12.430 0.866 4.402 1.00 0.44 O ATOM 442 CB GLN A 40 -10.193 2.156 6.383 1.00 0.48 C ATOM 443 CG GLN A 40 -9.092 1.891 7.392 1.00 0.85 C ATOM 444 CD GLN A 40 -9.188 2.776 8.621 1.00 1.23 C ATOM 445 OE1 GLN A 40 -8.176 3.127 9.229 1.00 1.75 O ATOM 446 NE2 GLN A 40 -10.406 3.131 9.007 1.00 1.90 N ATOM 0 H GLN A 40 -8.405 2.138 4.632 1.00 0.35 H new ATOM 0 HA GLN A 40 -10.257 0.177 5.609 1.00 0.41 H new ATOM 0 HB2 GLN A 40 -10.093 3.174 6.007 1.00 0.48 H new ATOM 0 HB3 GLN A 40 -11.158 2.096 6.886 1.00 0.48 H new ATOM 0 HG2 GLN A 40 -9.132 0.846 7.700 1.00 0.85 H new ATOM 0 HG3 GLN A 40 -8.124 2.045 6.915 1.00 0.85 H new ATOM 0 HE21 GLN A 40 -11.220 2.820 8.477 1.00 1.90 H new ATOM 0 HE22 GLN A 40 -10.529 3.715 9.834 1.00 1.90 H new ATOM 455 N ALA A 41 -11.135 2.394 3.366 1.00 0.36 N ATOM 456 CA ALA A 41 -12.101 2.700 2.327 1.00 0.37 C ATOM 457 C ALA A 41 -12.214 1.536 1.344 1.00 0.32 C ATOM 458 O ALA A 41 -13.313 1.097 1.014 1.00 0.41 O ATOM 459 CB ALA A 41 -11.712 3.980 1.601 1.00 0.45 C ATOM 0 H ALA A 41 -10.282 2.952 3.321 1.00 0.36 H new ATOM 0 HA ALA A 41 -13.075 2.852 2.792 1.00 0.37 H new ATOM 0 HB1 ALA A 41 -12.446 4.196 0.825 1.00 0.45 H new ATOM 0 HB2 ALA A 41 -11.681 4.806 2.311 1.00 0.45 H new ATOM 0 HB3 ALA A 41 -10.729 3.856 1.146 1.00 0.45 H new ATOM 465 N GLU A 42 -11.071 1.046 0.873 1.00 0.37 N ATOM 466 CA GLU A 42 -11.036 -0.100 -0.019 1.00 0.43 C ATOM 467 C GLU A 42 -11.187 -1.405 0.756 1.00 0.46 C ATOM 468 O GLU A 42 -10.211 -1.952 1.268 1.00 0.66 O ATOM 469 CB GLU A 42 -9.723 -0.096 -0.789 1.00 0.51 C ATOM 470 CG GLU A 42 -9.860 0.326 -2.239 1.00 0.37 C ATOM 471 CD GLU A 42 -10.845 1.457 -2.450 1.00 1.03 C ATOM 472 OE1 GLU A 42 -12.043 1.181 -2.644 1.00 1.53 O ATOM 473 OE2 GLU A 42 -10.426 2.632 -2.401 1.00 1.47 O ATOM 0 H GLU A 42 -10.153 1.430 1.098 1.00 0.37 H new ATOM 0 HA GLU A 42 -11.872 -0.028 -0.715 1.00 0.43 H new ATOM 0 HB2 GLU A 42 -9.023 0.575 -0.291 1.00 0.51 H new ATOM 0 HB3 GLU A 42 -9.288 -1.095 -0.751 1.00 0.51 H new ATOM 0 HG2 GLU A 42 -8.883 0.631 -2.614 1.00 0.37 H new ATOM 0 HG3 GLU A 42 -10.174 -0.534 -2.831 1.00 0.37 H new ATOM 480 N LYS A 43 -12.415 -1.902 0.808 1.00 0.49 N ATOM 481 CA LYS A 43 -12.747 -3.111 1.557 1.00 0.54 C ATOM 482 C LYS A 43 -11.860 -4.293 1.162 1.00 0.50 C ATOM 483 O LYS A 43 -11.434 -5.073 2.015 1.00 0.67 O ATOM 484 CB LYS A 43 -14.213 -3.470 1.319 1.00 0.66 C ATOM 485 CG LYS A 43 -14.622 -4.802 1.922 1.00 1.47 C ATOM 486 CD LYS A 43 -16.038 -5.181 1.531 1.00 2.04 C ATOM 487 CE LYS A 43 -17.064 -4.248 2.149 1.00 2.80 C ATOM 488 NZ LYS A 43 -18.442 -4.562 1.690 1.00 3.38 N ATOM 0 H LYS A 43 -13.212 -1.479 0.332 1.00 0.49 H new ATOM 0 HA LYS A 43 -12.573 -2.906 2.613 1.00 0.54 H new ATOM 0 HB2 LYS A 43 -14.842 -2.684 1.736 1.00 0.66 H new ATOM 0 HB3 LYS A 43 -14.402 -3.494 0.246 1.00 0.66 H new ATOM 0 HG2 LYS A 43 -13.932 -5.579 1.591 1.00 1.47 H new ATOM 0 HG3 LYS A 43 -14.546 -4.749 3.008 1.00 1.47 H new ATOM 0 HD2 LYS A 43 -16.134 -5.158 0.445 1.00 2.04 H new ATOM 0 HD3 LYS A 43 -16.241 -6.204 1.847 1.00 2.04 H new ATOM 0 HE2 LYS A 43 -17.017 -4.324 3.235 1.00 2.80 H new ATOM 0 HE3 LYS A 43 -16.821 -3.217 1.890 1.00 2.80 H new ATOM 0 HZ1 LYS A 43 -19.114 -3.904 2.134 1.00 3.38 H new ATOM 0 HZ2 LYS A 43 -18.494 -4.465 0.656 1.00 3.38 H new ATOM 0 HZ3 LYS A 43 -18.684 -5.537 1.959 1.00 3.38 H new ATOM 502 N GLU A 44 -11.568 -4.406 -0.124 1.00 0.38 N ATOM 503 CA GLU A 44 -10.855 -5.563 -0.646 1.00 0.40 C ATOM 504 C GLU A 44 -9.346 -5.446 -0.428 1.00 0.35 C ATOM 505 O GLU A 44 -8.587 -6.344 -0.797 1.00 0.37 O ATOM 506 CB GLU A 44 -11.159 -5.735 -2.132 1.00 0.53 C ATOM 507 CG GLU A 44 -10.848 -7.125 -2.662 1.00 0.98 C ATOM 508 CD GLU A 44 -11.596 -8.212 -1.917 1.00 1.37 C ATOM 509 OE1 GLU A 44 -12.841 -8.246 -2.001 1.00 1.87 O ATOM 510 OE2 GLU A 44 -10.941 -9.036 -1.240 1.00 1.96 O ATOM 0 H GLU A 44 -11.814 -3.710 -0.827 1.00 0.38 H new ATOM 0 HA GLU A 44 -11.200 -6.441 -0.099 1.00 0.40 H new ATOM 0 HB2 GLU A 44 -12.213 -5.517 -2.306 1.00 0.53 H new ATOM 0 HB3 GLU A 44 -10.584 -5.003 -2.699 1.00 0.53 H new ATOM 0 HG2 GLU A 44 -11.104 -7.172 -3.720 1.00 0.98 H new ATOM 0 HG3 GLU A 44 -9.776 -7.308 -2.585 1.00 0.98 H new ATOM 517 N CYS A 45 -8.900 -4.350 0.169 1.00 0.32 N ATOM 518 CA CYS A 45 -7.475 -4.162 0.395 1.00 0.31 C ATOM 519 C CYS A 45 -6.992 -5.068 1.516 1.00 0.33 C ATOM 520 O CYS A 45 -7.513 -5.028 2.627 1.00 0.55 O ATOM 521 CB CYS A 45 -7.134 -2.701 0.719 1.00 0.38 C ATOM 522 SG CYS A 45 -5.371 -2.447 1.126 1.00 0.62 S ATOM 0 H CYS A 45 -9.493 -3.589 0.501 1.00 0.32 H new ATOM 0 HA CYS A 45 -6.963 -4.426 -0.530 1.00 0.31 H new ATOM 0 HB2 CYS A 45 -7.397 -2.075 -0.134 1.00 0.38 H new ATOM 0 HB3 CYS A 45 -7.745 -2.369 1.558 1.00 0.38 H new ATOM 527 N SER A 46 -6.014 -5.901 1.202 1.00 0.25 N ATOM 528 CA SER A 46 -5.418 -6.789 2.185 1.00 0.27 C ATOM 529 C SER A 46 -4.163 -6.152 2.765 1.00 0.26 C ATOM 530 O SER A 46 -3.812 -6.359 3.929 1.00 0.35 O ATOM 531 CB SER A 46 -5.080 -8.122 1.524 1.00 0.30 C ATOM 532 OG SER A 46 -4.318 -7.918 0.340 1.00 1.28 O ATOM 0 H SER A 46 -5.614 -5.981 0.267 1.00 0.25 H new ATOM 0 HA SER A 46 -6.125 -6.963 2.996 1.00 0.27 H new ATOM 0 HB2 SER A 46 -4.520 -8.747 2.220 1.00 0.30 H new ATOM 0 HB3 SER A 46 -5.998 -8.657 1.283 1.00 0.30 H new ATOM 0 HG SER A 46 -4.465 -8.666 -0.276 1.00 1.28 H new ATOM 538 N HIS A 47 -3.512 -5.350 1.939 1.00 0.21 N ATOM 539 CA HIS A 47 -2.255 -4.713 2.283 1.00 0.20 C ATOM 540 C HIS A 47 -2.015 -3.569 1.314 1.00 0.18 C ATOM 541 O HIS A 47 -2.545 -3.577 0.202 1.00 0.22 O ATOM 542 CB HIS A 47 -1.098 -5.718 2.192 1.00 0.22 C ATOM 543 CG HIS A 47 -0.811 -6.156 0.791 1.00 0.22 C ATOM 544 ND1 HIS A 47 -1.707 -6.866 0.024 1.00 0.26 N ATOM 545 CD2 HIS A 47 0.256 -5.921 0.000 1.00 0.30 C ATOM 546 CE1 HIS A 47 -1.204 -7.043 -1.179 1.00 0.29 C ATOM 547 NE2 HIS A 47 -0.011 -6.480 -1.222 1.00 0.32 N ATOM 0 H HIS A 47 -3.846 -5.122 1.003 1.00 0.21 H new ATOM 0 HA HIS A 47 -2.304 -4.340 3.306 1.00 0.20 H new ATOM 0 HB2 HIS A 47 -0.200 -5.269 2.617 1.00 0.22 H new ATOM 0 HB3 HIS A 47 -1.335 -6.592 2.798 1.00 0.22 H new ATOM 0 HD1 HIS A 47 -2.617 -7.202 0.339 1.00 0.26 H new ATOM 0 HD2 HIS A 47 1.155 -5.390 0.278 1.00 0.30 H new ATOM 0 HE1 HIS A 47 -1.686 -7.562 -1.994 1.00 0.29 H new ATOM 556 N TYR A 48 -1.212 -2.609 1.708 1.00 0.15 N ATOM 557 CA TYR A 48 -0.958 -1.460 0.863 1.00 0.14 C ATOM 558 C TYR A 48 0.530 -1.164 0.761 1.00 0.13 C ATOM 559 O TYR A 48 1.279 -1.347 1.721 1.00 0.17 O ATOM 560 CB TYR A 48 -1.720 -0.242 1.393 1.00 0.16 C ATOM 561 CG TYR A 48 -1.608 -0.055 2.894 1.00 0.20 C ATOM 562 CD1 TYR A 48 -0.483 0.521 3.473 1.00 0.28 C ATOM 563 CD2 TYR A 48 -2.633 -0.470 3.730 1.00 0.26 C ATOM 564 CE1 TYR A 48 -0.386 0.671 4.844 1.00 0.36 C ATOM 565 CE2 TYR A 48 -2.546 -0.318 5.097 1.00 0.34 C ATOM 566 CZ TYR A 48 -1.421 0.251 5.651 1.00 0.40 C ATOM 567 OH TYR A 48 -1.329 0.384 7.017 1.00 0.47 O ATOM 0 H TYR A 48 -0.724 -2.598 2.604 1.00 0.15 H new ATOM 0 HA TYR A 48 -1.314 -1.689 -0.141 1.00 0.14 H new ATOM 0 HB2 TYR A 48 -1.346 0.653 0.896 1.00 0.16 H new ATOM 0 HB3 TYR A 48 -2.772 -0.339 1.126 1.00 0.16 H new ATOM 0 HD1 TYR A 48 0.327 0.856 2.843 1.00 0.28 H new ATOM 0 HD2 TYR A 48 -3.516 -0.921 3.302 1.00 0.26 H new ATOM 0 HE1 TYR A 48 0.497 1.115 5.280 1.00 0.36 H new ATOM 0 HE2 TYR A 48 -3.357 -0.644 5.731 1.00 0.34 H new ATOM 0 HH TYR A 48 -2.146 0.039 7.435 1.00 0.47 H new ATOM 577 N THR A 49 0.954 -0.740 -0.418 1.00 0.13 N ATOM 578 CA THR A 49 2.320 -0.299 -0.621 1.00 0.13 C ATOM 579 C THR A 49 2.360 1.217 -0.631 1.00 0.12 C ATOM 580 O THR A 49 1.837 1.862 -1.534 1.00 0.18 O ATOM 581 CB THR A 49 2.918 -0.850 -1.932 1.00 0.15 C ATOM 582 OG1 THR A 49 3.077 -2.276 -1.836 1.00 0.17 O ATOM 583 CG2 THR A 49 4.263 -0.194 -2.249 1.00 0.16 C ATOM 0 H THR A 49 0.367 -0.693 -1.251 1.00 0.13 H new ATOM 0 HA THR A 49 2.925 -0.686 0.199 1.00 0.13 H new ATOM 0 HB THR A 49 2.229 -0.615 -2.743 1.00 0.15 H new ATOM 0 HG1 THR A 49 3.654 -2.490 -1.073 1.00 0.17 H new ATOM 0 HG21 THR A 49 4.658 -0.604 -3.179 1.00 0.16 H new ATOM 0 HG22 THR A 49 4.127 0.882 -2.356 1.00 0.16 H new ATOM 0 HG23 THR A 49 4.964 -0.392 -1.438 1.00 0.16 H new ATOM 591 N TYR A 50 2.944 1.776 0.396 1.00 0.17 N ATOM 592 CA TYR A 50 3.026 3.208 0.532 1.00 0.16 C ATOM 593 C TYR A 50 4.389 3.707 0.081 1.00 0.14 C ATOM 594 O TYR A 50 5.398 3.458 0.738 1.00 0.16 O ATOM 595 CB TYR A 50 2.762 3.583 1.987 1.00 0.20 C ATOM 596 CG TYR A 50 2.947 5.045 2.299 1.00 0.19 C ATOM 597 CD1 TYR A 50 2.160 6.010 1.689 1.00 0.20 C ATOM 598 CD2 TYR A 50 3.901 5.456 3.216 1.00 0.20 C ATOM 599 CE1 TYR A 50 2.325 7.346 1.982 1.00 0.23 C ATOM 600 CE2 TYR A 50 4.072 6.782 3.515 1.00 0.23 C ATOM 601 CZ TYR A 50 3.284 7.729 2.896 1.00 0.25 C ATOM 602 OH TYR A 50 3.455 9.058 3.197 1.00 0.28 O ATOM 0 H TYR A 50 3.375 1.255 1.160 1.00 0.17 H new ATOM 0 HA TYR A 50 2.275 3.681 -0.101 1.00 0.16 H new ATOM 0 HB2 TYR A 50 1.742 3.296 2.244 1.00 0.20 H new ATOM 0 HB3 TYR A 50 3.427 3.001 2.625 1.00 0.20 H new ATOM 0 HD1 TYR A 50 1.408 5.710 0.975 1.00 0.20 H new ATOM 0 HD2 TYR A 50 4.521 4.718 3.704 1.00 0.20 H new ATOM 0 HE1 TYR A 50 1.707 8.089 1.499 1.00 0.23 H new ATOM 0 HE2 TYR A 50 4.821 7.084 4.232 1.00 0.23 H new ATOM 0 HH TYR A 50 4.171 9.154 3.860 1.00 0.28 H new ATOM 612 N ASN A 51 4.420 4.392 -1.051 1.00 0.16 N ATOM 613 CA ASN A 51 5.649 5.008 -1.523 1.00 0.20 C ATOM 614 C ASN A 51 5.896 6.261 -0.700 1.00 0.19 C ATOM 615 O ASN A 51 5.341 7.321 -0.979 1.00 0.22 O ATOM 616 CB ASN A 51 5.548 5.344 -3.019 1.00 0.27 C ATOM 617 CG ASN A 51 6.854 5.858 -3.616 1.00 0.34 C ATOM 618 OD1 ASN A 51 7.651 6.527 -2.951 1.00 0.44 O ATOM 619 ND2 ASN A 51 7.079 5.551 -4.882 1.00 0.62 N ATOM 0 H ASN A 51 3.612 4.535 -1.657 1.00 0.16 H new ATOM 0 HA ASN A 51 6.484 4.317 -1.404 1.00 0.20 H new ATOM 0 HB2 ASN A 51 5.235 4.453 -3.563 1.00 0.27 H new ATOM 0 HB3 ASN A 51 4.771 6.095 -3.163 1.00 0.27 H new ATOM 0 HD21 ASN A 51 7.933 5.869 -5.340 1.00 0.62 H new ATOM 0 HD22 ASN A 51 6.398 4.996 -5.401 1.00 0.62 H new ATOM 626 N VAL A 52 6.733 6.123 0.311 1.00 0.18 N ATOM 627 CA VAL A 52 6.927 7.161 1.309 1.00 0.22 C ATOM 628 C VAL A 52 7.710 8.351 0.743 1.00 0.31 C ATOM 629 O VAL A 52 7.697 9.444 1.312 1.00 0.44 O ATOM 630 CB VAL A 52 7.636 6.580 2.553 1.00 0.27 C ATOM 631 CG1 VAL A 52 9.070 6.206 2.247 1.00 0.91 C ATOM 632 CG2 VAL A 52 7.563 7.539 3.726 1.00 1.04 C ATOM 0 H VAL A 52 7.298 5.288 0.465 1.00 0.18 H new ATOM 0 HA VAL A 52 5.945 7.530 1.604 1.00 0.22 H new ATOM 0 HB VAL A 52 7.108 5.668 2.833 1.00 0.27 H new ATOM 0 HG11 VAL A 52 9.540 5.801 3.143 1.00 0.91 H new ATOM 0 HG12 VAL A 52 9.090 5.456 1.456 1.00 0.91 H new ATOM 0 HG13 VAL A 52 9.615 7.092 1.921 1.00 0.91 H new ATOM 0 HG21 VAL A 52 8.071 7.102 4.586 1.00 1.04 H new ATOM 0 HG22 VAL A 52 8.047 8.479 3.458 1.00 1.04 H new ATOM 0 HG23 VAL A 52 6.519 7.727 3.978 1.00 1.04 H new ATOM 642 N LYS A 53 8.374 8.144 -0.390 1.00 0.33 N ATOM 643 CA LYS A 53 9.096 9.224 -1.052 1.00 0.45 C ATOM 644 C LYS A 53 8.146 10.069 -1.897 1.00 0.44 C ATOM 645 O LYS A 53 8.071 11.287 -1.730 1.00 0.59 O ATOM 646 CB LYS A 53 10.232 8.686 -1.925 1.00 0.58 C ATOM 647 CG LYS A 53 11.586 8.635 -1.226 1.00 1.03 C ATOM 648 CD LYS A 53 11.648 7.553 -0.161 1.00 1.31 C ATOM 649 CE LYS A 53 13.002 7.530 0.536 1.00 1.33 C ATOM 650 NZ LYS A 53 14.126 7.376 -0.426 1.00 1.68 N ATOM 0 H LYS A 53 8.427 7.244 -0.866 1.00 0.33 H new ATOM 0 HA LYS A 53 9.532 9.850 -0.273 1.00 0.45 H new ATOM 0 HB2 LYS A 53 9.972 7.683 -2.263 1.00 0.58 H new ATOM 0 HB3 LYS A 53 10.318 9.310 -2.815 1.00 0.58 H new ATOM 0 HG2 LYS A 53 12.367 8.458 -1.965 1.00 1.03 H new ATOM 0 HG3 LYS A 53 11.793 9.603 -0.769 1.00 1.03 H new ATOM 0 HD2 LYS A 53 10.862 7.721 0.575 1.00 1.31 H new ATOM 0 HD3 LYS A 53 11.456 6.582 -0.617 1.00 1.31 H new ATOM 0 HE2 LYS A 53 13.134 8.453 1.101 1.00 1.33 H new ATOM 0 HE3 LYS A 53 13.025 6.710 1.254 1.00 1.33 H new ATOM 0 HZ1 LYS A 53 14.994 7.129 0.091 1.00 1.68 H new ATOM 0 HZ2 LYS A 53 13.901 6.621 -1.105 1.00 1.68 H new ATOM 0 HZ3 LYS A 53 14.270 8.270 -0.937 1.00 1.68 H new ATOM 664 N SER A 54 7.408 9.420 -2.790 1.00 0.34 N ATOM 665 CA SER A 54 6.476 10.123 -3.665 1.00 0.36 C ATOM 666 C SER A 54 5.206 10.510 -2.913 1.00 0.33 C ATOM 667 O SER A 54 4.459 11.394 -3.337 1.00 0.43 O ATOM 668 CB SER A 54 6.114 9.255 -4.870 1.00 0.40 C ATOM 669 OG SER A 54 7.276 8.786 -5.530 1.00 0.94 O ATOM 0 H SER A 54 7.436 8.410 -2.928 1.00 0.34 H new ATOM 0 HA SER A 54 6.967 11.032 -4.012 1.00 0.36 H new ATOM 0 HB2 SER A 54 5.511 8.408 -4.543 1.00 0.40 H new ATOM 0 HB3 SER A 54 5.504 9.831 -5.566 1.00 0.40 H new ATOM 0 HG SER A 54 7.016 8.232 -6.296 1.00 0.94 H new ATOM 675 N GLY A 55 4.971 9.837 -1.794 1.00 0.26 N ATOM 676 CA GLY A 55 3.778 10.078 -1.010 1.00 0.24 C ATOM 677 C GLY A 55 2.569 9.396 -1.606 1.00 0.20 C ATOM 678 O GLY A 55 1.437 9.802 -1.364 1.00 0.27 O ATOM 0 H GLY A 55 5.592 9.123 -1.414 1.00 0.26 H new ATOM 0 HA2 GLY A 55 3.933 9.719 0.008 1.00 0.24 H new ATOM 0 HA3 GLY A 55 3.596 11.151 -0.946 1.00 0.24 H new ATOM 682 N LEU A 56 2.811 8.351 -2.385 1.00 0.22 N ATOM 683 CA LEU A 56 1.737 7.639 -3.060 1.00 0.19 C ATOM 684 C LEU A 56 1.280 6.451 -2.240 1.00 0.15 C ATOM 685 O LEU A 56 2.093 5.728 -1.668 1.00 0.14 O ATOM 686 CB LEU A 56 2.180 7.163 -4.445 1.00 0.22 C ATOM 687 CG LEU A 56 2.484 8.269 -5.454 1.00 0.33 C ATOM 688 CD1 LEU A 56 3.031 7.671 -6.740 1.00 0.40 C ATOM 689 CD2 LEU A 56 1.234 9.090 -5.736 1.00 0.37 C ATOM 0 H LEU A 56 3.743 7.978 -2.565 1.00 0.22 H new ATOM 0 HA LEU A 56 0.905 8.334 -3.175 1.00 0.19 H new ATOM 0 HB2 LEU A 56 3.071 6.545 -4.330 1.00 0.22 H new ATOM 0 HB3 LEU A 56 1.399 6.524 -4.857 1.00 0.22 H new ATOM 0 HG LEU A 56 3.240 8.930 -5.030 1.00 0.33 H new ATOM 0 HD11 LEU A 56 3.244 8.469 -7.451 1.00 0.40 H new ATOM 0 HD12 LEU A 56 3.948 7.123 -6.525 1.00 0.40 H new ATOM 0 HD13 LEU A 56 2.294 6.991 -7.168 1.00 0.40 H new ATOM 0 HD21 LEU A 56 1.468 9.873 -6.457 1.00 0.37 H new ATOM 0 HD22 LEU A 56 0.458 8.442 -6.143 1.00 0.37 H new ATOM 0 HD23 LEU A 56 0.880 9.543 -4.810 1.00 0.37 H new ATOM 701 N CYS A 57 -0.019 6.249 -2.200 1.00 0.14 N ATOM 702 CA CYS A 57 -0.594 5.123 -1.501 1.00 0.13 C ATOM 703 C CYS A 57 -1.137 4.119 -2.507 1.00 0.11 C ATOM 704 O CYS A 57 -1.953 4.468 -3.363 1.00 0.13 O ATOM 705 CB CYS A 57 -1.708 5.594 -0.567 1.00 0.17 C ATOM 706 SG CYS A 57 -2.687 4.242 0.160 1.00 0.20 S ATOM 0 H CYS A 57 -0.703 6.858 -2.649 1.00 0.14 H new ATOM 0 HA CYS A 57 0.179 4.642 -0.901 1.00 0.13 H new ATOM 0 HB2 CYS A 57 -1.268 6.184 0.238 1.00 0.17 H new ATOM 0 HB3 CYS A 57 -2.375 6.256 -1.119 1.00 0.17 H new ATOM 711 N TYR A 58 -0.656 2.885 -2.432 1.00 0.11 N ATOM 712 CA TYR A 58 -1.123 1.826 -3.316 1.00 0.13 C ATOM 713 C TYR A 58 -1.985 0.830 -2.555 1.00 0.13 C ATOM 714 O TYR A 58 -1.469 -0.156 -2.024 1.00 0.12 O ATOM 715 CB TYR A 58 0.051 1.070 -3.943 1.00 0.15 C ATOM 716 CG TYR A 58 0.900 1.890 -4.882 1.00 0.17 C ATOM 717 CD1 TYR A 58 1.963 2.648 -4.412 1.00 0.18 C ATOM 718 CD2 TYR A 58 0.638 1.903 -6.241 1.00 0.21 C ATOM 719 CE1 TYR A 58 2.741 3.394 -5.270 1.00 0.21 C ATOM 720 CE2 TYR A 58 1.411 2.644 -7.108 1.00 0.24 C ATOM 721 CZ TYR A 58 2.462 3.390 -6.620 1.00 0.24 C ATOM 722 OH TYR A 58 3.237 4.128 -7.488 1.00 0.28 O ATOM 0 H TYR A 58 0.059 2.593 -1.766 1.00 0.11 H new ATOM 0 HA TYR A 58 -1.710 2.301 -4.102 1.00 0.13 H new ATOM 0 HB2 TYR A 58 0.685 0.685 -3.145 1.00 0.15 H new ATOM 0 HB3 TYR A 58 -0.338 0.208 -4.485 1.00 0.15 H new ATOM 0 HD1 TYR A 58 2.184 2.653 -3.355 1.00 0.18 H new ATOM 0 HD2 TYR A 58 -0.186 1.323 -6.628 1.00 0.21 H new ATOM 0 HE1 TYR A 58 3.565 3.978 -4.887 1.00 0.21 H new ATOM 0 HE2 TYR A 58 1.194 2.640 -8.166 1.00 0.24 H new ATOM 0 HH TYR A 58 2.904 4.012 -8.403 1.00 0.28 H new ATOM 732 N PRO A 59 -3.301 1.068 -2.483 1.00 0.15 N ATOM 733 CA PRO A 59 -4.231 0.121 -1.880 1.00 0.16 C ATOM 734 C PRO A 59 -4.329 -1.121 -2.748 1.00 0.15 C ATOM 735 O PRO A 59 -4.809 -1.058 -3.882 1.00 0.16 O ATOM 736 CB PRO A 59 -5.569 0.880 -1.854 1.00 0.20 C ATOM 737 CG PRO A 59 -5.212 2.305 -2.119 1.00 0.32 C ATOM 738 CD PRO A 59 -3.991 2.258 -2.984 1.00 0.20 C ATOM 0 HA PRO A 59 -3.927 -0.212 -0.888 1.00 0.16 H new ATOM 0 HB2 PRO A 59 -6.254 0.498 -2.611 1.00 0.20 H new ATOM 0 HB3 PRO A 59 -6.066 0.771 -0.890 1.00 0.20 H new ATOM 0 HG2 PRO A 59 -6.027 2.827 -2.619 1.00 0.32 H new ATOM 0 HG3 PRO A 59 -5.014 2.839 -1.190 1.00 0.32 H new ATOM 0 HD2 PRO A 59 -4.244 2.167 -4.040 1.00 0.20 H new ATOM 0 HD3 PRO A 59 -3.382 3.156 -2.878 1.00 0.20 H new ATOM 746 N LYS A 60 -3.847 -2.240 -2.239 1.00 0.14 N ATOM 747 CA LYS A 60 -3.749 -3.444 -3.048 1.00 0.14 C ATOM 748 C LYS A 60 -4.685 -4.541 -2.561 1.00 0.13 C ATOM 749 O LYS A 60 -4.848 -4.765 -1.360 1.00 0.14 O ATOM 750 CB LYS A 60 -2.304 -3.936 -3.080 1.00 0.16 C ATOM 751 CG LYS A 60 -1.367 -2.975 -3.798 1.00 0.20 C ATOM 752 CD LYS A 60 0.075 -3.440 -3.729 1.00 0.29 C ATOM 753 CE LYS A 60 1.007 -2.484 -4.457 1.00 0.39 C ATOM 754 NZ LYS A 60 0.756 -2.462 -5.924 1.00 0.82 N ATOM 0 H LYS A 60 -3.520 -2.342 -1.278 1.00 0.14 H new ATOM 0 HA LYS A 60 -4.062 -3.190 -4.061 1.00 0.14 H new ATOM 0 HB2 LYS A 60 -1.953 -4.083 -2.059 1.00 0.16 H new ATOM 0 HB3 LYS A 60 -2.267 -4.908 -3.573 1.00 0.16 H new ATOM 0 HG2 LYS A 60 -1.670 -2.883 -4.841 1.00 0.20 H new ATOM 0 HG3 LYS A 60 -1.451 -1.984 -3.353 1.00 0.20 H new ATOM 0 HD2 LYS A 60 0.381 -3.524 -2.686 1.00 0.29 H new ATOM 0 HD3 LYS A 60 0.159 -4.435 -4.167 1.00 0.29 H new ATOM 0 HE2 LYS A 60 0.882 -1.479 -4.054 1.00 0.39 H new ATOM 0 HE3 LYS A 60 2.041 -2.775 -4.271 1.00 0.39 H new ATOM 0 HZ1 LYS A 60 1.652 -2.605 -6.432 1.00 0.82 H new ATOM 0 HZ2 LYS A 60 0.091 -3.222 -6.174 1.00 0.82 H new ATOM 0 HZ3 LYS A 60 0.349 -1.544 -6.193 1.00 0.82 H new ATOM 768 N ARG A 61 -5.300 -5.217 -3.518 1.00 0.15 N ATOM 769 CA ARG A 61 -6.266 -6.263 -3.232 1.00 0.17 C ATOM 770 C ARG A 61 -5.696 -7.634 -3.570 1.00 0.17 C ATOM 771 O ARG A 61 -4.745 -7.747 -4.346 1.00 0.22 O ATOM 772 CB ARG A 61 -7.547 -6.017 -4.016 1.00 0.28 C ATOM 773 CG ARG A 61 -7.376 -6.088 -5.517 1.00 0.39 C ATOM 774 CD ARG A 61 -8.718 -5.975 -6.196 1.00 0.70 C ATOM 775 NE ARG A 61 -8.608 -6.009 -7.653 1.00 0.64 N ATOM 776 CZ ARG A 61 -9.520 -5.501 -8.484 1.00 1.22 C ATOM 777 NH1 ARG A 61 -10.617 -4.923 -8.003 1.00 2.00 N ATOM 778 NH2 ARG A 61 -9.341 -5.583 -9.796 1.00 1.20 N ATOM 0 H ARG A 61 -5.143 -5.056 -4.513 1.00 0.15 H new ATOM 0 HA ARG A 61 -6.492 -6.242 -2.166 1.00 0.17 H new ATOM 0 HB2 ARG A 61 -8.293 -6.751 -3.711 1.00 0.28 H new ATOM 0 HB3 ARG A 61 -7.939 -5.035 -3.752 1.00 0.28 H new ATOM 0 HG2 ARG A 61 -6.720 -5.286 -5.855 1.00 0.39 H new ATOM 0 HG3 ARG A 61 -6.898 -7.028 -5.793 1.00 0.39 H new ATOM 0 HD2 ARG A 61 -9.361 -6.790 -5.863 1.00 0.70 H new ATOM 0 HD3 ARG A 61 -9.199 -5.045 -5.892 1.00 0.70 H new ATOM 0 HE ARG A 61 -7.782 -6.449 -8.060 1.00 0.64 H new ATOM 0 HH11 ARG A 61 -10.764 -4.867 -6.995 1.00 2.00 H new ATOM 0 HH12 ARG A 61 -11.312 -4.536 -8.642 1.00 2.00 H new ATOM 0 HH21 ARG A 61 -8.506 -6.034 -10.170 1.00 1.20 H new ATOM 0 HH22 ARG A 61 -10.038 -5.195 -10.431 1.00 1.20 H new ATOM 792 N GLY A 62 -6.271 -8.665 -2.970 1.00 0.22 N ATOM 793 CA GLY A 62 -5.870 -10.027 -3.278 1.00 0.30 C ATOM 794 C GLY A 62 -4.589 -10.440 -2.578 1.00 0.29 C ATOM 795 O GLY A 62 -4.152 -9.788 -1.627 1.00 0.37 O ATOM 0 H GLY A 62 -7.011 -8.585 -2.273 1.00 0.22 H new ATOM 0 HA2 GLY A 62 -6.670 -10.709 -2.991 1.00 0.30 H new ATOM 0 HA3 GLY A 62 -5.737 -10.126 -4.355 1.00 0.30 H new ATOM 799 N LYS A 63 -3.993 -11.528 -3.049 1.00 0.39 N ATOM 800 CA LYS A 63 -2.761 -12.046 -2.470 1.00 0.48 C ATOM 801 C LYS A 63 -1.556 -11.267 -2.985 1.00 0.40 C ATOM 802 O LYS A 63 -1.496 -10.900 -4.159 1.00 0.49 O ATOM 803 CB LYS A 63 -2.608 -13.535 -2.779 1.00 0.71 C ATOM 804 CG LYS A 63 -3.695 -14.390 -2.148 1.00 1.73 C ATOM 805 CD LYS A 63 -3.470 -15.875 -2.391 1.00 2.07 C ATOM 806 CE LYS A 63 -2.223 -16.385 -1.681 1.00 2.93 C ATOM 807 NZ LYS A 63 -2.294 -16.188 -0.208 1.00 3.72 N ATOM 0 H LYS A 63 -4.346 -12.072 -3.836 1.00 0.39 H new ATOM 0 HA LYS A 63 -2.813 -11.922 -1.388 1.00 0.48 H new ATOM 0 HB2 LYS A 63 -2.622 -13.679 -3.859 1.00 0.71 H new ATOM 0 HB3 LYS A 63 -1.635 -13.875 -2.425 1.00 0.71 H new ATOM 0 HG2 LYS A 63 -3.728 -14.200 -1.075 1.00 1.73 H new ATOM 0 HG3 LYS A 63 -4.664 -14.100 -2.553 1.00 1.73 H new ATOM 0 HD2 LYS A 63 -4.339 -16.435 -2.045 1.00 2.07 H new ATOM 0 HD3 LYS A 63 -3.378 -16.058 -3.462 1.00 2.07 H new ATOM 0 HE2 LYS A 63 -2.092 -17.445 -1.898 1.00 2.93 H new ATOM 0 HE3 LYS A 63 -1.347 -15.868 -2.073 1.00 2.93 H new ATOM 0 HZ1 LYS A 63 -1.562 -16.764 0.255 1.00 3.72 H new ATOM 0 HZ2 LYS A 63 -2.138 -15.184 0.016 1.00 3.72 H new ATOM 0 HZ3 LYS A 63 -3.232 -16.478 0.136 1.00 3.72 H new ATOM 821 N PRO A 64 -0.583 -10.998 -2.107 1.00 0.41 N ATOM 822 CA PRO A 64 0.555 -10.141 -2.415 1.00 0.38 C ATOM 823 C PRO A 64 1.750 -10.868 -3.024 1.00 0.35 C ATOM 824 O PRO A 64 1.858 -12.092 -2.983 1.00 0.44 O ATOM 825 CB PRO A 64 0.930 -9.628 -1.034 1.00 0.53 C ATOM 826 CG PRO A 64 0.717 -10.813 -0.168 1.00 0.62 C ATOM 827 CD PRO A 64 -0.516 -11.494 -0.715 1.00 0.59 C ATOM 0 HA PRO A 64 0.297 -9.389 -3.161 1.00 0.38 H new ATOM 0 HB2 PRO A 64 1.963 -9.283 -0.999 1.00 0.53 H new ATOM 0 HB3 PRO A 64 0.303 -8.789 -0.731 1.00 0.53 H new ATOM 0 HG2 PRO A 64 1.579 -11.480 -0.196 1.00 0.62 H new ATOM 0 HG3 PRO A 64 0.575 -10.519 0.872 1.00 0.62 H new ATOM 0 HD2 PRO A 64 -0.427 -12.580 -0.678 1.00 0.59 H new ATOM 0 HD3 PRO A 64 -1.408 -11.228 -0.149 1.00 0.59 H new ATOM 835 N GLN A 65 2.639 -10.070 -3.579 1.00 0.36 N ATOM 836 CA GLN A 65 3.952 -10.512 -4.020 1.00 0.32 C ATOM 837 C GLN A 65 4.953 -9.529 -3.445 1.00 0.31 C ATOM 838 O GLN A 65 4.605 -8.370 -3.249 1.00 0.41 O ATOM 839 CB GLN A 65 4.055 -10.522 -5.545 1.00 0.40 C ATOM 840 CG GLN A 65 2.960 -11.314 -6.240 1.00 0.38 C ATOM 841 CD GLN A 65 3.109 -11.307 -7.749 1.00 1.23 C ATOM 842 OE1 GLN A 65 4.219 -11.248 -8.278 1.00 1.79 O ATOM 843 NE2 GLN A 65 1.991 -11.341 -8.451 1.00 1.95 N ATOM 0 H GLN A 65 2.469 -9.077 -3.740 1.00 0.36 H new ATOM 0 HA GLN A 65 4.141 -11.530 -3.681 1.00 0.32 H new ATOM 0 HB2 GLN A 65 4.029 -9.494 -5.906 1.00 0.40 H new ATOM 0 HB3 GLN A 65 5.023 -10.935 -5.830 1.00 0.40 H new ATOM 0 HG2 GLN A 65 2.976 -12.343 -5.881 1.00 0.38 H new ATOM 0 HG3 GLN A 65 1.989 -10.898 -5.972 1.00 0.38 H new ATOM 0 HE21 GLN A 65 1.091 -11.390 -7.974 1.00 1.95 H new ATOM 0 HE22 GLN A 65 2.028 -11.318 -9.470 1.00 1.95 H new ATOM 852 N PHE A 66 6.165 -9.959 -3.154 1.00 0.32 N ATOM 853 CA PHE A 66 7.126 -9.069 -2.512 1.00 0.33 C ATOM 854 C PHE A 66 8.382 -8.902 -3.358 1.00 0.34 C ATOM 855 O PHE A 66 8.971 -9.886 -3.820 1.00 0.40 O ATOM 856 CB PHE A 66 7.489 -9.590 -1.119 1.00 0.40 C ATOM 857 CG PHE A 66 6.292 -9.851 -0.246 1.00 0.42 C ATOM 858 CD1 PHE A 66 5.647 -8.806 0.398 1.00 0.43 C ATOM 859 CD2 PHE A 66 5.818 -11.140 -0.064 1.00 0.51 C ATOM 860 CE1 PHE A 66 4.551 -9.043 1.206 1.00 0.46 C ATOM 861 CE2 PHE A 66 4.722 -11.383 0.741 1.00 0.55 C ATOM 862 CZ PHE A 66 4.072 -10.334 1.356 1.00 0.50 C ATOM 0 H PHE A 66 6.508 -10.900 -3.345 1.00 0.32 H new ATOM 0 HA PHE A 66 6.657 -8.090 -2.412 1.00 0.33 H new ATOM 0 HB2 PHE A 66 8.062 -10.512 -1.222 1.00 0.40 H new ATOM 0 HB3 PHE A 66 8.137 -8.865 -0.626 1.00 0.40 H new ATOM 0 HD1 PHE A 66 6.005 -7.796 0.267 1.00 0.43 H new ATOM 0 HD2 PHE A 66 6.311 -11.965 -0.557 1.00 0.51 H new ATOM 0 HE1 PHE A 66 4.069 -8.224 1.719 1.00 0.46 H new ATOM 0 HE2 PHE A 66 4.374 -12.395 0.889 1.00 0.55 H new ATOM 0 HZ PHE A 66 3.191 -10.519 1.953 1.00 0.50 H new ATOM 872 N TYR A 67 8.778 -7.654 -3.572 1.00 0.32 N ATOM 873 CA TYR A 67 9.989 -7.349 -4.320 1.00 0.34 C ATOM 874 C TYR A 67 10.829 -6.310 -3.589 1.00 0.32 C ATOM 875 O TYR A 67 10.311 -5.538 -2.789 1.00 0.42 O ATOM 876 CB TYR A 67 9.654 -6.870 -5.737 1.00 0.43 C ATOM 877 CG TYR A 67 8.716 -5.683 -5.816 1.00 0.47 C ATOM 878 CD1 TYR A 67 9.172 -4.404 -5.539 1.00 0.52 C ATOM 879 CD2 TYR A 67 7.373 -5.841 -6.135 1.00 0.53 C ATOM 880 CE1 TYR A 67 8.324 -3.319 -5.576 1.00 0.63 C ATOM 881 CE2 TYR A 67 6.519 -4.756 -6.183 1.00 0.61 C ATOM 882 CZ TYR A 67 6.991 -3.513 -6.024 1.00 0.65 C ATOM 883 OH TYR A 67 6.154 -2.410 -5.944 1.00 0.79 O ATOM 0 H TYR A 67 8.275 -6.833 -3.236 1.00 0.32 H new ATOM 0 HA TYR A 67 10.572 -8.266 -4.401 1.00 0.34 H new ATOM 0 HB2 TYR A 67 10.583 -6.612 -6.244 1.00 0.43 H new ATOM 0 HB3 TYR A 67 9.210 -7.700 -6.287 1.00 0.43 H new ATOM 0 HD1 TYR A 67 10.212 -4.255 -5.289 1.00 0.52 H new ATOM 0 HD2 TYR A 67 6.990 -6.828 -6.349 1.00 0.53 H new ATOM 0 HE1 TYR A 67 8.666 -2.341 -5.271 1.00 0.63 H new ATOM 0 HE2 TYR A 67 5.463 -4.911 -6.350 1.00 0.61 H new ATOM 0 HH TYR A 67 5.264 -2.650 -6.277 1.00 0.79 H new ATOM 893 N LYS A 68 12.125 -6.299 -3.867 1.00 0.39 N ATOM 894 CA LYS A 68 13.039 -5.393 -3.187 1.00 0.39 C ATOM 895 C LYS A 68 12.990 -4.007 -3.824 1.00 0.41 C ATOM 896 O LYS A 68 13.408 -3.816 -4.969 1.00 0.58 O ATOM 897 CB LYS A 68 14.462 -5.951 -3.230 1.00 0.50 C ATOM 898 CG LYS A 68 15.394 -5.320 -2.207 1.00 1.29 C ATOM 899 CD LYS A 68 15.881 -6.341 -1.184 1.00 1.36 C ATOM 900 CE LYS A 68 14.730 -6.970 -0.408 1.00 0.92 C ATOM 901 NZ LYS A 68 15.207 -7.985 0.571 1.00 1.27 N ATOM 0 H LYS A 68 12.566 -6.906 -4.558 1.00 0.39 H new ATOM 0 HA LYS A 68 12.730 -5.303 -2.146 1.00 0.39 H new ATOM 0 HB2 LYS A 68 14.427 -7.027 -3.062 1.00 0.50 H new ATOM 0 HB3 LYS A 68 14.874 -5.798 -4.228 1.00 0.50 H new ATOM 0 HG2 LYS A 68 16.250 -4.879 -2.718 1.00 1.29 H new ATOM 0 HG3 LYS A 68 14.877 -4.509 -1.694 1.00 1.29 H new ATOM 0 HD2 LYS A 68 16.444 -7.123 -1.693 1.00 1.36 H new ATOM 0 HD3 LYS A 68 16.566 -5.857 -0.487 1.00 1.36 H new ATOM 0 HE2 LYS A 68 14.178 -6.191 0.118 1.00 0.92 H new ATOM 0 HE3 LYS A 68 14.035 -7.438 -1.106 1.00 0.92 H new ATOM 0 HZ1 LYS A 68 14.393 -8.388 1.077 1.00 1.27 H new ATOM 0 HZ2 LYS A 68 15.712 -8.742 0.068 1.00 1.27 H new ATOM 0 HZ3 LYS A 68 15.850 -7.534 1.253 1.00 1.27 H new ATOM 915 N TYR A 69 12.474 -3.050 -3.072 1.00 0.32 N ATOM 916 CA TYR A 69 12.276 -1.691 -3.553 1.00 0.42 C ATOM 917 C TYR A 69 12.803 -0.709 -2.514 1.00 0.40 C ATOM 918 O TYR A 69 13.036 -1.088 -1.373 1.00 0.60 O ATOM 919 CB TYR A 69 10.785 -1.454 -3.824 1.00 0.53 C ATOM 920 CG TYR A 69 10.483 -0.247 -4.688 1.00 0.71 C ATOM 921 CD1 TYR A 69 10.619 -0.313 -6.068 1.00 1.06 C ATOM 922 CD2 TYR A 69 10.045 0.947 -4.129 1.00 0.61 C ATOM 923 CE1 TYR A 69 10.330 0.776 -6.866 1.00 1.24 C ATOM 924 CE2 TYR A 69 9.756 2.042 -4.920 1.00 0.78 C ATOM 925 CZ TYR A 69 9.898 1.951 -6.288 1.00 1.08 C ATOM 926 OH TYR A 69 9.604 3.036 -7.084 1.00 1.27 O ATOM 0 H TYR A 69 12.179 -3.193 -2.106 1.00 0.32 H new ATOM 0 HA TYR A 69 12.822 -1.541 -4.484 1.00 0.42 H new ATOM 0 HB2 TYR A 69 10.372 -2.341 -4.305 1.00 0.53 H new ATOM 0 HB3 TYR A 69 10.270 -1.339 -2.870 1.00 0.53 H new ATOM 0 HD1 TYR A 69 10.956 -1.232 -6.525 1.00 1.06 H new ATOM 0 HD2 TYR A 69 9.928 1.020 -3.058 1.00 0.61 H new ATOM 0 HE1 TYR A 69 10.442 0.708 -7.938 1.00 1.24 H new ATOM 0 HE2 TYR A 69 9.421 2.964 -4.469 1.00 0.78 H new ATOM 0 HH TYR A 69 9.312 3.784 -6.522 1.00 1.27 H new ATOM 936 N LEU A 70 13.071 0.523 -2.907 1.00 0.53 N ATOM 937 CA LEU A 70 13.453 1.533 -1.936 1.00 0.52 C ATOM 938 C LEU A 70 12.460 2.689 -1.941 1.00 0.48 C ATOM 939 O LEU A 70 12.170 3.269 -2.988 1.00 0.75 O ATOM 940 CB LEU A 70 14.864 2.056 -2.199 1.00 0.71 C ATOM 941 CG LEU A 70 15.323 3.156 -1.237 1.00 0.88 C ATOM 942 CD1 LEU A 70 15.326 2.653 0.199 1.00 1.34 C ATOM 943 CD2 LEU A 70 16.697 3.663 -1.626 1.00 1.65 C ATOM 0 H LEU A 70 13.033 0.845 -3.874 1.00 0.53 H new ATOM 0 HA LEU A 70 13.443 1.061 -0.954 1.00 0.52 H new ATOM 0 HB2 LEU A 70 15.564 1.223 -2.139 1.00 0.71 H new ATOM 0 HB3 LEU A 70 14.912 2.439 -3.218 1.00 0.71 H new ATOM 0 HG LEU A 70 14.617 3.984 -1.305 1.00 0.88 H new ATOM 0 HD11 LEU A 70 15.655 3.452 0.864 1.00 1.34 H new ATOM 0 HD12 LEU A 70 14.319 2.341 0.477 1.00 1.34 H new ATOM 0 HD13 LEU A 70 16.005 1.805 0.286 1.00 1.34 H new ATOM 0 HD21 LEU A 70 17.007 4.444 -0.932 1.00 1.65 H new ATOM 0 HD22 LEU A 70 17.412 2.841 -1.590 1.00 1.65 H new ATOM 0 HD23 LEU A 70 16.662 4.069 -2.637 1.00 1.65 H new ATOM 955 N GLY A 71 11.953 3.016 -0.764 1.00 0.40 N ATOM 956 CA GLY A 71 10.994 4.096 -0.632 1.00 0.49 C ATOM 957 C GLY A 71 9.575 3.594 -0.472 1.00 0.40 C ATOM 958 O GLY A 71 8.634 4.382 -0.437 1.00 0.43 O ATOM 0 H GLY A 71 12.190 2.549 0.111 1.00 0.40 H new ATOM 0 HA2 GLY A 71 11.258 4.709 0.229 1.00 0.49 H new ATOM 0 HA3 GLY A 71 11.052 4.739 -1.511 1.00 0.49 H new ATOM 962 N ASP A 72 9.421 2.285 -0.378 1.00 0.38 N ATOM 963 CA ASP A 72 8.118 1.676 -0.180 1.00 0.36 C ATOM 964 C ASP A 72 7.920 1.332 1.288 1.00 0.42 C ATOM 965 O ASP A 72 8.886 1.214 2.048 1.00 0.70 O ATOM 966 CB ASP A 72 8.021 0.389 -0.993 1.00 0.47 C ATOM 967 CG ASP A 72 8.929 -0.680 -0.430 1.00 1.16 C ATOM 968 OD1 ASP A 72 8.497 -1.406 0.490 1.00 1.80 O ATOM 969 OD2 ASP A 72 10.083 -0.771 -0.884 1.00 1.61 O ATOM 0 H ASP A 72 10.191 1.618 -0.436 1.00 0.38 H new ATOM 0 HA ASP A 72 7.353 2.383 -0.502 1.00 0.36 H new ATOM 0 HB2 ASP A 72 6.991 0.032 -0.994 1.00 0.47 H new ATOM 0 HB3 ASP A 72 8.290 0.589 -2.030 1.00 0.47 H new ATOM 974 N MET A 73 6.673 1.210 1.689 1.00 0.26 N ATOM 975 CA MET A 73 6.333 0.583 2.950 1.00 0.28 C ATOM 976 C MET A 73 5.073 -0.237 2.728 1.00 0.22 C ATOM 977 O MET A 73 4.013 0.317 2.451 1.00 0.20 O ATOM 978 CB MET A 73 6.087 1.631 4.050 1.00 0.32 C ATOM 979 CG MET A 73 7.150 2.714 4.147 1.00 0.46 C ATOM 980 SD MET A 73 6.616 4.141 5.121 1.00 1.34 S ATOM 981 CE MET A 73 6.142 3.369 6.666 1.00 2.00 C ATOM 0 H MET A 73 5.870 1.540 1.154 1.00 0.26 H new ATOM 0 HA MET A 73 7.159 -0.046 3.281 1.00 0.28 H new ATOM 0 HB2 MET A 73 5.121 2.104 3.872 1.00 0.32 H new ATOM 0 HB3 MET A 73 6.020 1.120 5.011 1.00 0.32 H new ATOM 0 HG2 MET A 73 8.051 2.293 4.593 1.00 0.46 H new ATOM 0 HG3 MET A 73 7.417 3.045 3.143 1.00 0.46 H new ATOM 0 HE1 MET A 73 5.508 4.050 7.234 1.00 2.00 H new ATOM 0 HE2 MET A 73 5.593 2.450 6.460 1.00 2.00 H new ATOM 0 HE3 MET A 73 7.035 3.136 7.246 1.00 2.00 H new ATOM 991 N THR A 74 5.179 -1.546 2.844 1.00 0.23 N ATOM 992 CA THR A 74 4.034 -2.407 2.614 1.00 0.21 C ATOM 993 C THR A 74 3.476 -2.911 3.939 1.00 0.26 C ATOM 994 O THR A 74 4.071 -3.765 4.597 1.00 0.34 O ATOM 995 CB THR A 74 4.393 -3.585 1.674 1.00 0.23 C ATOM 996 OG1 THR A 74 4.838 -3.069 0.409 1.00 0.23 O ATOM 997 CG2 THR A 74 3.194 -4.499 1.447 1.00 0.29 C ATOM 0 H THR A 74 6.039 -2.035 3.094 1.00 0.23 H new ATOM 0 HA THR A 74 3.262 -1.820 2.117 1.00 0.21 H new ATOM 0 HB THR A 74 5.185 -4.166 2.146 1.00 0.23 H new ATOM 0 HG1 THR A 74 5.807 -3.192 0.328 1.00 0.23 H new ATOM 0 HG21 THR A 74 3.479 -5.315 0.783 1.00 0.29 H new ATOM 0 HG22 THR A 74 2.862 -4.907 2.402 1.00 0.29 H new ATOM 0 HG23 THR A 74 2.383 -3.929 0.994 1.00 0.29 H new ATOM 1005 N GLY A 75 2.342 -2.350 4.331 1.00 0.27 N ATOM 1006 CA GLY A 75 1.731 -2.700 5.595 1.00 0.32 C ATOM 1007 C GLY A 75 0.396 -3.385 5.407 1.00 0.24 C ATOM 1008 O GLY A 75 -0.183 -3.339 4.318 1.00 0.25 O ATOM 0 H GLY A 75 1.831 -1.652 3.790 1.00 0.27 H new ATOM 0 HA2 GLY A 75 2.400 -3.356 6.152 1.00 0.32 H new ATOM 0 HA3 GLY A 75 1.596 -1.800 6.194 1.00 0.32 H new ATOM 1012 N SER A 76 -0.089 -4.022 6.463 1.00 0.38 N ATOM 1013 CA SER A 76 -1.354 -4.735 6.415 1.00 0.50 C ATOM 1014 C SER A 76 -2.524 -3.758 6.473 1.00 0.61 C ATOM 1015 O SER A 76 -2.395 -2.676 7.052 1.00 1.52 O ATOM 1016 CB SER A 76 -1.434 -5.724 7.578 1.00 0.73 C ATOM 1017 OG SER A 76 -0.282 -6.553 7.616 1.00 1.40 O ATOM 0 H SER A 76 0.379 -4.059 7.368 1.00 0.38 H new ATOM 0 HA SER A 76 -1.412 -5.283 5.474 1.00 0.50 H new ATOM 0 HB2 SER A 76 -1.527 -5.180 8.518 1.00 0.73 H new ATOM 0 HB3 SER A 76 -2.327 -6.340 7.476 1.00 0.73 H new ATOM 0 HG SER A 76 -0.353 -7.177 8.368 1.00 1.40 H new