USER MOD reduce.3.24.130724 H: found=0, std=0, add=471, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 472 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 57 THR OG1 : rot -65:sc= 1.39 USER MOD Set 1.2: A 61 GLN : amide:sc= 0.722 X(o=2.1,f=2.5) USER MOD Set 2.1: A 5 GLN : amide:sc= -0.791! K(o=0.13!,f=2.2) USER MOD Set 2.2: A 35 THR OG1 : rot 48:sc= 0.921 USER MOD Single : A 6 LYS NZ :NH3+ 170:sc= 1.2 (180deg=1.14) USER MOD Single : A 10 MET CE :methyl -175:sc= 0 (180deg=-0.0533) USER MOD Single : A 11 GLN : amide:sc= -1.51 K(o=-1.5,f=0.11) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ -147:sc= 1.8 (180deg=0.0766) USER MOD Single : A 31 MET CE :methyl 130:sc= -0.149 (180deg=-0.518) USER MOD Single : A 38 ASN : amide:sc= -0.0255 X(o=-0.026,f=-0.35) USER MOD Single : A 40 ASN : amide:sc= -0.205 K(o=-0.21,f=-2.8!) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot 79:sc= 1.22 USER MOD Single : A 47 ASN : amide:sc= -0.137 X(o=-0.14,f=-0.6) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot -170:sc= -0.346 USER MOD Single : A 63 LYS NZ :NH3+ -174:sc= 1.24 (180deg=1.09) USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 TYR OH : rot 180:sc= 0 USER MOD Single : A 70 HIS : no HD1:sc= -0.624 K(o=-0.62,f=-0.097) USER MOD ----------------------------------------------------------------- ATOM 65 N GLN A 5 2.614 4.109 -15.741 1.00 0.61 N ATOM 66 CA GLN A 5 2.355 3.631 -14.389 1.00 0.45 C ATOM 67 C GLN A 5 0.857 3.467 -14.146 1.00 0.40 C ATOM 68 O GLN A 5 0.047 3.835 -14.995 1.00 0.41 O ATOM 69 CB GLN A 5 3.017 4.559 -13.369 1.00 0.35 C ATOM 70 CG GLN A 5 2.508 6.009 -13.402 1.00 0.42 C ATOM 71 CD GLN A 5 3.066 6.852 -12.255 1.00 0.62 C ATOM 72 OE1 GLN A 5 2.712 8.018 -12.116 1.00 1.22 O ATOM 73 NE2 GLN A 5 3.910 6.270 -11.409 1.00 0.58 N ATOM 0 HA GLN A 5 2.798 2.643 -14.267 1.00 0.45 H new ATOM 0 HB2 GLN A 5 2.856 4.154 -12.370 1.00 0.35 H new ATOM 0 HB3 GLN A 5 4.093 4.561 -13.543 1.00 0.35 H new ATOM 0 HG2 GLN A 5 2.784 6.466 -14.352 1.00 0.42 H new ATOM 0 HG3 GLN A 5 1.419 6.010 -13.353 1.00 0.42 H new ATOM 0 HE21 GLN A 5 4.186 5.298 -11.551 1.00 0.58 H new ATOM 0 HE22 GLN A 5 4.282 6.795 -10.618 1.00 0.58 H new ATOM 82 N LYS A 6 0.477 2.924 -12.984 1.00 0.39 N ATOM 83 CA LYS A 6 -0.919 2.690 -12.657 1.00 0.43 C ATOM 84 C LYS A 6 -1.162 2.858 -11.163 1.00 0.37 C ATOM 85 O LYS A 6 -0.271 2.661 -10.337 1.00 0.32 O ATOM 86 CB LYS A 6 -1.336 1.281 -13.111 1.00 0.66 C ATOM 87 CG LYS A 6 -2.234 1.291 -14.357 1.00 0.91 C ATOM 88 CD LYS A 6 -3.717 1.421 -13.974 1.00 1.04 C ATOM 89 CE LYS A 6 -4.280 0.088 -13.445 1.00 2.48 C ATOM 90 NZ LYS A 6 -5.324 0.283 -12.416 1.00 3.44 N ATOM 0 H LYS A 6 1.129 2.639 -12.254 1.00 0.39 H new ATOM 0 HA LYS A 6 -1.525 3.427 -13.184 1.00 0.43 H new ATOM 0 HB2 LYS A 6 -0.442 0.693 -13.319 1.00 0.66 H new ATOM 0 HB3 LYS A 6 -1.861 0.784 -12.296 1.00 0.66 H new ATOM 0 HG2 LYS A 6 -1.950 2.119 -15.006 1.00 0.91 H new ATOM 0 HG3 LYS A 6 -2.082 0.373 -14.925 1.00 0.91 H new ATOM 0 HD2 LYS A 6 -3.832 2.193 -13.214 1.00 1.04 H new ATOM 0 HD3 LYS A 6 -4.292 1.741 -14.843 1.00 1.04 H new ATOM 0 HE2 LYS A 6 -4.695 -0.483 -14.276 1.00 2.48 H new ATOM 0 HE3 LYS A 6 -3.467 -0.505 -13.026 1.00 2.48 H new ATOM 0 HZ1 LYS A 6 -5.788 -0.626 -12.215 1.00 3.44 H new ATOM 0 HZ2 LYS A 6 -4.889 0.649 -11.545 1.00 3.44 H new ATOM 0 HZ3 LYS A 6 -6.030 0.963 -12.763 1.00 3.44 H new ATOM 104 N GLU A 7 -2.416 3.185 -10.855 1.00 0.41 N ATOM 105 CA GLU A 7 -2.984 3.140 -9.526 1.00 0.43 C ATOM 106 C GLU A 7 -3.523 1.735 -9.263 1.00 0.48 C ATOM 107 O GLU A 7 -4.159 1.133 -10.136 1.00 0.71 O ATOM 108 CB GLU A 7 -4.066 4.219 -9.370 1.00 0.46 C ATOM 109 CG GLU A 7 -5.148 4.209 -10.458 1.00 0.53 C ATOM 110 CD GLU A 7 -6.237 5.221 -10.132 1.00 1.01 C ATOM 111 OE1 GLU A 7 -6.920 4.996 -9.110 1.00 2.18 O ATOM 112 OE2 GLU A 7 -6.360 6.191 -10.907 1.00 1.75 O ATOM 0 H GLU A 7 -3.084 3.500 -11.559 1.00 0.41 H new ATOM 0 HA GLU A 7 -2.217 3.355 -8.781 1.00 0.43 H new ATOM 0 HB2 GLU A 7 -4.546 4.094 -8.399 1.00 0.46 H new ATOM 0 HB3 GLU A 7 -3.585 5.197 -9.365 1.00 0.46 H new ATOM 0 HG2 GLU A 7 -4.703 4.443 -11.425 1.00 0.53 H new ATOM 0 HG3 GLU A 7 -5.581 3.212 -10.540 1.00 0.53 H new ATOM 119 N ILE A 8 -3.263 1.225 -8.062 1.00 0.36 N ATOM 120 CA ILE A 8 -3.956 0.098 -7.464 1.00 0.34 C ATOM 121 C ILE A 8 -4.743 0.668 -6.284 1.00 0.34 C ATOM 122 O ILE A 8 -4.342 1.695 -5.730 1.00 0.40 O ATOM 123 CB ILE A 8 -2.914 -0.951 -7.025 1.00 0.31 C ATOM 124 CG1 ILE A 8 -3.431 -2.392 -7.123 1.00 0.50 C ATOM 125 CG2 ILE A 8 -2.377 -0.674 -5.619 1.00 0.45 C ATOM 126 CD1 ILE A 8 -3.288 -2.889 -8.563 1.00 1.18 C ATOM 0 H ILE A 8 -2.534 1.604 -7.458 1.00 0.36 H new ATOM 0 HA ILE A 8 -4.637 -0.403 -8.152 1.00 0.34 H new ATOM 0 HB ILE A 8 -2.092 -0.854 -7.734 1.00 0.31 H new ATOM 0 HG12 ILE A 8 -2.870 -3.037 -6.447 1.00 0.50 H new ATOM 0 HG13 ILE A 8 -4.475 -2.437 -6.814 1.00 0.50 H new ATOM 0 HG21 ILE A 8 -1.646 -1.437 -5.352 1.00 0.45 H new ATOM 0 HG22 ILE A 8 -1.901 0.307 -5.598 1.00 0.45 H new ATOM 0 HG23 ILE A 8 -3.200 -0.694 -4.905 1.00 0.45 H new ATOM 0 HD11 ILE A 8 -3.655 -3.913 -8.633 1.00 1.18 H new ATOM 0 HD12 ILE A 8 -3.868 -2.249 -9.228 1.00 1.18 H new ATOM 0 HD13 ILE A 8 -2.238 -2.859 -8.856 1.00 1.18 H new ATOM 138 N ALA A 9 -5.820 -0.006 -5.875 1.00 0.35 N ATOM 139 CA ALA A 9 -6.576 0.326 -4.677 1.00 0.36 C ATOM 140 C ALA A 9 -7.023 -0.975 -4.025 1.00 0.33 C ATOM 141 O ALA A 9 -7.541 -1.832 -4.729 1.00 0.36 O ATOM 142 CB ALA A 9 -7.772 1.212 -5.033 1.00 0.42 C ATOM 0 H ALA A 9 -6.193 -0.810 -6.379 1.00 0.35 H new ATOM 0 HA ALA A 9 -5.957 0.888 -3.977 1.00 0.36 H new ATOM 0 HB1 ALA A 9 -8.329 1.453 -4.127 1.00 0.42 H new ATOM 0 HB2 ALA A 9 -7.418 2.133 -5.497 1.00 0.42 H new ATOM 0 HB3 ALA A 9 -8.423 0.682 -5.729 1.00 0.42 H new ATOM 148 N MET A 10 -6.809 -1.156 -2.719 1.00 0.30 N ATOM 149 CA MET A 10 -7.218 -2.386 -2.053 1.00 0.30 C ATOM 150 C MET A 10 -7.413 -2.169 -0.548 1.00 0.31 C ATOM 151 O MET A 10 -7.125 -1.084 -0.042 1.00 0.35 O ATOM 152 CB MET A 10 -6.231 -3.508 -2.369 1.00 0.39 C ATOM 153 CG MET A 10 -4.810 -3.202 -1.889 1.00 0.48 C ATOM 154 SD MET A 10 -3.618 -2.816 -3.192 1.00 1.20 S ATOM 155 CE MET A 10 -2.222 -2.222 -2.209 1.00 0.77 C ATOM 0 H MET A 10 -6.359 -0.472 -2.111 1.00 0.30 H new ATOM 0 HA MET A 10 -8.190 -2.691 -2.439 1.00 0.30 H new ATOM 0 HB2 MET A 10 -6.576 -4.431 -1.903 1.00 0.39 H new ATOM 0 HB3 MET A 10 -6.217 -3.680 -3.445 1.00 0.39 H new ATOM 0 HG2 MET A 10 -4.852 -2.361 -1.197 1.00 0.48 H new ATOM 0 HG3 MET A 10 -4.442 -4.060 -1.326 1.00 0.48 H new ATOM 0 HE1 MET A 10 -1.437 -1.861 -2.873 1.00 0.77 H new ATOM 0 HE2 MET A 10 -2.552 -1.410 -1.562 1.00 0.77 H new ATOM 0 HE3 MET A 10 -1.834 -3.037 -1.598 1.00 0.77 H new ATOM 165 N GLN A 11 -7.919 -3.191 0.156 1.00 0.32 N ATOM 166 CA GLN A 11 -8.317 -3.084 1.554 1.00 0.34 C ATOM 167 C GLN A 11 -7.198 -3.610 2.446 1.00 0.33 C ATOM 168 O GLN A 11 -6.450 -4.503 2.038 1.00 0.38 O ATOM 169 CB GLN A 11 -9.657 -3.784 1.851 1.00 0.42 C ATOM 170 CG GLN A 11 -10.708 -3.725 0.733 1.00 0.50 C ATOM 171 CD GLN A 11 -10.657 -4.950 -0.184 1.00 0.79 C ATOM 172 OE1 GLN A 11 -11.311 -5.952 0.074 1.00 1.82 O ATOM 173 NE2 GLN A 11 -9.878 -4.889 -1.261 1.00 0.62 N ATOM 0 H GLN A 11 -8.062 -4.121 -0.238 1.00 0.32 H new ATOM 0 HA GLN A 11 -8.483 -2.029 1.773 1.00 0.34 H new ATOM 0 HB2 GLN A 11 -9.455 -4.831 2.078 1.00 0.42 H new ATOM 0 HB3 GLN A 11 -10.085 -3.340 2.749 1.00 0.42 H new ATOM 0 HG2 GLN A 11 -11.701 -3.648 1.176 1.00 0.50 H new ATOM 0 HG3 GLN A 11 -10.552 -2.824 0.140 1.00 0.50 H new ATOM 0 HE21 GLN A 11 -9.342 -4.043 -1.456 1.00 0.62 H new ATOM 0 HE22 GLN A 11 -9.817 -5.688 -1.892 1.00 0.62 H new ATOM 182 N VAL A 12 -7.081 -3.057 3.656 1.00 0.40 N ATOM 183 CA VAL A 12 -6.014 -3.412 4.585 1.00 0.42 C ATOM 184 C VAL A 12 -6.586 -3.848 5.928 1.00 0.54 C ATOM 185 O VAL A 12 -7.580 -3.292 6.389 1.00 0.84 O ATOM 186 CB VAL A 12 -5.022 -2.253 4.766 1.00 0.49 C ATOM 187 CG1 VAL A 12 -3.632 -2.820 5.063 1.00 0.48 C ATOM 188 CG2 VAL A 12 -4.901 -1.364 3.528 1.00 0.54 C ATOM 0 H VAL A 12 -7.724 -2.352 4.016 1.00 0.40 H new ATOM 0 HA VAL A 12 -5.469 -4.253 4.157 1.00 0.42 H new ATOM 0 HB VAL A 12 -5.404 -1.645 5.586 1.00 0.49 H new ATOM 0 HG11 VAL A 12 -2.925 -2.001 5.192 1.00 0.48 H new ATOM 0 HG12 VAL A 12 -3.669 -3.415 5.976 1.00 0.48 H new ATOM 0 HG13 VAL A 12 -3.311 -3.449 4.233 1.00 0.48 H new ATOM 0 HG21 VAL A 12 -4.185 -0.565 3.722 1.00 0.54 H new ATOM 0 HG22 VAL A 12 -4.558 -1.961 2.683 1.00 0.54 H new ATOM 0 HG23 VAL A 12 -5.874 -0.931 3.295 1.00 0.54 H new ATOM 198 N SER A 13 -5.941 -4.832 6.558 1.00 0.49 N ATOM 199 CA SER A 13 -6.281 -5.317 7.882 1.00 0.57 C ATOM 200 C SER A 13 -5.304 -4.730 8.902 1.00 0.69 C ATOM 201 O SER A 13 -4.141 -4.483 8.583 1.00 1.03 O ATOM 202 CB SER A 13 -6.219 -6.847 7.882 1.00 0.71 C ATOM 203 OG SER A 13 -6.954 -7.369 8.971 1.00 0.87 O ATOM 0 H SER A 13 -5.148 -5.321 6.144 1.00 0.49 H new ATOM 0 HA SER A 13 -7.290 -5.007 8.154 1.00 0.57 H new ATOM 0 HB2 SER A 13 -6.620 -7.234 6.945 1.00 0.71 H new ATOM 0 HB3 SER A 13 -5.182 -7.175 7.944 1.00 0.71 H new ATOM 0 HG SER A 13 -6.907 -8.348 8.958 1.00 0.87 H new ATOM 299 N ALA A 22 -1.364 4.823 7.379 1.00 0.35 N ATOM 300 CA ALA A 22 -0.450 5.726 6.715 1.00 0.28 C ATOM 301 C ALA A 22 0.953 5.119 6.711 1.00 0.34 C ATOM 302 O ALA A 22 1.569 5.055 5.652 1.00 0.44 O ATOM 303 CB ALA A 22 -0.496 7.083 7.412 1.00 0.29 C ATOM 0 HA ALA A 22 -0.741 5.877 5.675 1.00 0.28 H new ATOM 0 HB1 ALA A 22 0.191 7.770 6.917 1.00 0.29 H new ATOM 0 HB2 ALA A 22 -1.509 7.484 7.362 1.00 0.29 H new ATOM 0 HB3 ALA A 22 -0.203 6.966 8.455 1.00 0.29 H new ATOM 309 N ARG A 23 1.457 4.655 7.863 1.00 0.35 N ATOM 310 CA ARG A 23 2.736 3.950 7.941 1.00 0.48 C ATOM 311 C ARG A 23 2.823 2.821 6.909 1.00 0.47 C ATOM 312 O ARG A 23 3.818 2.752 6.186 1.00 0.51 O ATOM 313 CB ARG A 23 2.996 3.426 9.364 1.00 0.64 C ATOM 314 CG ARG A 23 3.674 4.477 10.252 1.00 0.94 C ATOM 315 CD ARG A 23 5.203 4.400 10.134 1.00 1.66 C ATOM 316 NE ARG A 23 5.713 3.152 10.731 1.00 3.68 N ATOM 317 CZ ARG A 23 6.991 2.739 10.705 1.00 4.89 C ATOM 318 NH1 ARG A 23 7.917 3.484 10.091 1.00 4.55 N ATOM 319 NH2 ARG A 23 7.334 1.588 11.294 1.00 6.92 N ATOM 0 H ARG A 23 0.988 4.759 8.763 1.00 0.35 H new ATOM 0 HA ARG A 23 3.519 4.669 7.702 1.00 0.48 H new ATOM 0 HB2 ARG A 23 2.051 3.125 9.817 1.00 0.64 H new ATOM 0 HB3 ARG A 23 3.623 2.536 9.313 1.00 0.64 H new ATOM 0 HG2 ARG A 23 3.334 5.472 9.966 1.00 0.94 H new ATOM 0 HG3 ARG A 23 3.379 4.325 11.290 1.00 0.94 H new ATOM 0 HD2 ARG A 23 5.494 4.452 9.085 1.00 1.66 H new ATOM 0 HD3 ARG A 23 5.654 5.258 10.633 1.00 1.66 H new ATOM 0 HE ARG A 23 5.038 2.551 11.204 1.00 3.68 H new ATOM 0 HH11 ARG A 23 7.652 4.362 9.645 1.00 4.55 H new ATOM 0 HH12 ARG A 23 8.889 3.174 10.069 1.00 4.55 H new ATOM 0 HH21 ARG A 23 6.625 1.024 11.763 1.00 6.92 H new ATOM 0 HH22 ARG A 23 8.304 1.274 11.274 1.00 6.92 H new ATOM 333 N ILE A 24 1.794 1.960 6.844 1.00 0.47 N ATOM 334 CA ILE A 24 1.717 0.864 5.871 1.00 0.57 C ATOM 335 C ILE A 24 2.141 1.380 4.491 1.00 0.46 C ATOM 336 O ILE A 24 3.149 0.947 3.929 1.00 0.49 O ATOM 337 CB ILE A 24 0.272 0.299 5.823 1.00 0.66 C ATOM 338 CG1 ILE A 24 -0.134 -0.369 7.139 1.00 0.78 C ATOM 339 CG2 ILE A 24 0.010 -0.713 4.706 1.00 0.99 C ATOM 340 CD1 ILE A 24 -1.606 -0.810 7.187 1.00 0.93 C ATOM 0 H ILE A 24 0.989 2.007 7.469 1.00 0.47 H new ATOM 0 HA ILE A 24 2.390 0.060 6.171 1.00 0.57 H new ATOM 0 HB ILE A 24 -0.327 1.189 5.628 1.00 0.66 H new ATOM 0 HG12 ILE A 24 0.501 -1.239 7.304 1.00 0.78 H new ATOM 0 HG13 ILE A 24 0.054 0.323 7.960 1.00 0.78 H new ATOM 0 HG21 ILE A 24 -1.026 -1.049 4.755 1.00 0.99 H new ATOM 0 HG22 ILE A 24 0.194 -0.244 3.739 1.00 0.99 H new ATOM 0 HG23 ILE A 24 0.675 -1.568 4.826 1.00 0.99 H new ATOM 0 HD11 ILE A 24 -1.816 -1.274 8.151 1.00 0.93 H new ATOM 0 HD12 ILE A 24 -2.251 0.059 7.055 1.00 0.93 H new ATOM 0 HD13 ILE A 24 -1.797 -1.528 6.389 1.00 0.93 H new ATOM 352 N GLU A 25 1.380 2.337 3.963 1.00 0.36 N ATOM 353 CA GLU A 25 1.587 2.789 2.600 1.00 0.30 C ATOM 354 C GLU A 25 2.846 3.646 2.455 1.00 0.26 C ATOM 355 O GLU A 25 3.525 3.614 1.433 1.00 0.34 O ATOM 356 CB GLU A 25 0.338 3.508 2.089 1.00 0.31 C ATOM 357 CG GLU A 25 -0.039 2.961 0.698 1.00 0.32 C ATOM 358 CD GLU A 25 -0.555 1.522 0.706 1.00 1.19 C ATOM 359 OE1 GLU A 25 -0.650 0.943 1.809 1.00 2.30 O ATOM 360 OE2 GLU A 25 -0.840 1.023 -0.404 1.00 2.36 O ATOM 0 H GLU A 25 0.622 2.807 4.458 1.00 0.36 H new ATOM 0 HA GLU A 25 1.754 1.911 1.976 1.00 0.30 H new ATOM 0 HB2 GLU A 25 -0.488 3.362 2.785 1.00 0.31 H new ATOM 0 HB3 GLU A 25 0.521 4.581 2.032 1.00 0.31 H new ATOM 0 HG2 GLU A 25 -0.802 3.606 0.262 1.00 0.32 H new ATOM 0 HG3 GLU A 25 0.835 3.017 0.049 1.00 0.32 H new ATOM 367 N LYS A 26 3.167 4.452 3.466 1.00 0.23 N ATOM 368 CA LYS A 26 4.356 5.281 3.483 1.00 0.23 C ATOM 369 C LYS A 26 5.612 4.427 3.332 1.00 0.23 C ATOM 370 O LYS A 26 6.559 4.842 2.661 1.00 0.26 O ATOM 371 CB LYS A 26 4.370 6.080 4.784 1.00 0.33 C ATOM 372 CG LYS A 26 3.453 7.305 4.670 1.00 0.45 C ATOM 373 CD LYS A 26 4.281 8.494 4.163 1.00 0.60 C ATOM 374 CE LYS A 26 3.378 9.722 3.946 1.00 0.71 C ATOM 375 NZ LYS A 26 4.070 11.002 4.210 1.00 1.22 N ATOM 0 H LYS A 26 2.595 4.544 4.306 1.00 0.23 H new ATOM 0 HA LYS A 26 4.343 5.972 2.640 1.00 0.23 H new ATOM 0 HB2 LYS A 26 4.042 5.448 5.610 1.00 0.33 H new ATOM 0 HB3 LYS A 26 5.387 6.399 5.011 1.00 0.33 H new ATOM 0 HG2 LYS A 26 2.630 7.099 3.986 1.00 0.45 H new ATOM 0 HG3 LYS A 26 3.011 7.538 5.639 1.00 0.45 H new ATOM 0 HD2 LYS A 26 5.064 8.733 4.882 1.00 0.60 H new ATOM 0 HD3 LYS A 26 4.776 8.229 3.229 1.00 0.60 H new ATOM 0 HE2 LYS A 26 3.010 9.719 2.920 1.00 0.71 H new ATOM 0 HE3 LYS A 26 2.507 9.645 4.597 1.00 0.71 H new ATOM 0 HZ1 LYS A 26 3.413 11.792 4.048 1.00 1.22 H new ATOM 0 HZ2 LYS A 26 4.398 11.022 5.197 1.00 1.22 H new ATOM 0 HZ3 LYS A 26 4.886 11.094 3.572 1.00 1.22 H new ATOM 389 N GLY A 27 5.607 3.232 3.926 1.00 0.26 N ATOM 390 CA GLY A 27 6.610 2.225 3.623 1.00 0.30 C ATOM 391 C GLY A 27 6.676 1.969 2.118 1.00 0.31 C ATOM 392 O GLY A 27 7.750 2.036 1.523 1.00 0.34 O ATOM 0 H GLY A 27 4.917 2.944 4.619 1.00 0.26 H new ATOM 0 HA2 GLY A 27 7.584 2.554 3.985 1.00 0.30 H new ATOM 0 HA3 GLY A 27 6.372 1.298 4.145 1.00 0.30 H new ATOM 396 N LEU A 28 5.536 1.710 1.475 1.00 0.30 N ATOM 397 CA LEU A 28 5.522 1.457 0.043 1.00 0.30 C ATOM 398 C LEU A 28 5.976 2.663 -0.764 1.00 0.26 C ATOM 399 O LEU A 28 6.621 2.477 -1.784 1.00 0.25 O ATOM 400 CB LEU A 28 4.149 1.015 -0.432 1.00 0.33 C ATOM 401 CG LEU A 28 3.713 -0.293 0.230 1.00 0.36 C ATOM 402 CD1 LEU A 28 2.289 -0.552 -0.252 1.00 0.41 C ATOM 403 CD2 LEU A 28 4.684 -1.453 -0.056 1.00 0.34 C ATOM 0 H LEU A 28 4.621 1.671 1.923 1.00 0.30 H new ATOM 0 HA LEU A 28 6.234 0.649 -0.126 1.00 0.30 H new ATOM 0 HB2 LEU A 28 3.420 1.795 -0.212 1.00 0.33 H new ATOM 0 HB3 LEU A 28 4.162 0.888 -1.514 1.00 0.33 H new ATOM 0 HG LEU A 28 3.734 -0.214 1.317 1.00 0.36 H new ATOM 0 HD11 LEU A 28 1.919 -1.478 0.188 1.00 0.41 H new ATOM 0 HD12 LEU A 28 1.647 0.275 0.049 1.00 0.41 H new ATOM 0 HD13 LEU A 28 2.283 -0.639 -1.339 1.00 0.41 H new ATOM 0 HD21 LEU A 28 4.327 -2.357 0.438 1.00 0.34 H new ATOM 0 HD22 LEU A 28 4.740 -1.624 -1.131 1.00 0.34 H new ATOM 0 HD23 LEU A 28 5.674 -1.200 0.323 1.00 0.34 H new ATOM 415 N LYS A 29 5.692 3.889 -0.321 1.00 0.28 N ATOM 416 CA LYS A 29 6.229 5.081 -0.964 1.00 0.29 C ATOM 417 C LYS A 29 7.770 5.077 -0.996 1.00 0.29 C ATOM 418 O LYS A 29 8.358 5.818 -1.781 1.00 0.34 O ATOM 419 CB LYS A 29 5.589 6.340 -0.361 1.00 0.31 C ATOM 420 CG LYS A 29 6.257 7.642 -0.832 1.00 0.42 C ATOM 421 CD LYS A 29 5.446 8.857 -0.370 1.00 0.86 C ATOM 422 CE LYS A 29 4.262 9.125 -1.305 1.00 0.83 C ATOM 423 NZ LYS A 29 4.653 9.914 -2.500 1.00 1.56 N ATOM 0 H LYS A 29 5.092 4.079 0.482 1.00 0.28 H new ATOM 0 HA LYS A 29 5.951 5.082 -2.018 1.00 0.29 H new ATOM 0 HB2 LYS A 29 4.532 6.365 -0.626 1.00 0.31 H new ATOM 0 HB3 LYS A 29 5.644 6.283 0.726 1.00 0.31 H new ATOM 0 HG2 LYS A 29 7.271 7.702 -0.436 1.00 0.42 H new ATOM 0 HG3 LYS A 29 6.339 7.644 -1.919 1.00 0.42 H new ATOM 0 HD2 LYS A 29 5.081 8.689 0.643 1.00 0.86 H new ATOM 0 HD3 LYS A 29 6.091 9.735 -0.335 1.00 0.86 H new ATOM 0 HE2 LYS A 29 3.832 8.176 -1.624 1.00 0.83 H new ATOM 0 HE3 LYS A 29 3.485 9.659 -0.759 1.00 0.83 H new ATOM 0 HZ1 LYS A 29 3.862 10.526 -2.786 1.00 1.56 H new ATOM 0 HZ2 LYS A 29 5.481 10.501 -2.273 1.00 1.56 H new ATOM 0 HZ3 LYS A 29 4.890 9.268 -3.280 1.00 1.56 H new ATOM 437 N ARG A 30 8.439 4.271 -0.162 1.00 0.27 N ATOM 438 CA ARG A 30 9.883 4.040 -0.264 1.00 0.28 C ATOM 439 C ARG A 30 10.293 2.930 -1.254 1.00 0.25 C ATOM 440 O ARG A 30 11.481 2.813 -1.544 1.00 0.36 O ATOM 441 CB ARG A 30 10.478 3.795 1.137 1.00 0.40 C ATOM 442 CG ARG A 30 11.097 5.065 1.732 1.00 0.70 C ATOM 443 CD ARG A 30 10.041 6.150 1.971 1.00 1.44 C ATOM 444 NE ARG A 30 10.655 7.357 2.542 1.00 1.89 N ATOM 445 CZ ARG A 30 9.982 8.482 2.826 1.00 3.00 C ATOM 446 NH1 ARG A 30 8.654 8.510 2.663 1.00 4.23 N ATOM 447 NH2 ARG A 30 10.634 9.565 3.266 1.00 3.50 N ATOM 0 H ARG A 30 7.994 3.762 0.601 1.00 0.27 H new ATOM 0 HA ARG A 30 10.304 4.951 -0.689 1.00 0.28 H new ATOM 0 HB2 ARG A 30 9.697 3.427 1.803 1.00 0.40 H new ATOM 0 HB3 ARG A 30 11.238 3.016 1.076 1.00 0.40 H new ATOM 0 HG2 ARG A 30 11.590 4.823 2.673 1.00 0.70 H new ATOM 0 HG3 ARG A 30 11.865 5.446 1.059 1.00 0.70 H new ATOM 0 HD2 ARG A 30 9.547 6.397 1.031 1.00 1.44 H new ATOM 0 HD3 ARG A 30 9.272 5.773 2.646 1.00 1.44 H new ATOM 0 HE ARG A 30 11.656 7.338 2.735 1.00 1.89 H new ATOM 0 HH11 ARG A 30 8.164 7.681 2.326 1.00 4.23 H new ATOM 0 HH12 ARG A 30 8.132 9.360 2.876 1.00 4.23 H new ATOM 0 HH21 ARG A 30 11.646 9.537 3.386 1.00 3.50 H new ATOM 0 HH22 ARG A 30 10.118 10.418 3.481 1.00 3.50 H new ATOM 461 N MET A 31 9.379 2.098 -1.770 1.00 0.20 N ATOM 462 CA MET A 31 9.748 1.032 -2.706 1.00 0.19 C ATOM 463 C MET A 31 10.186 1.588 -4.072 1.00 0.20 C ATOM 464 O MET A 31 9.597 2.549 -4.561 1.00 0.31 O ATOM 465 CB MET A 31 8.577 0.061 -2.907 1.00 0.27 C ATOM 466 CG MET A 31 8.384 -0.925 -1.751 1.00 0.44 C ATOM 467 SD MET A 31 9.211 -2.526 -1.962 1.00 1.52 S ATOM 468 CE MET A 31 10.866 -2.240 -1.285 1.00 1.85 C ATOM 0 H MET A 31 8.383 2.143 -1.555 1.00 0.20 H new ATOM 0 HA MET A 31 10.594 0.504 -2.265 1.00 0.19 H new ATOM 0 HB2 MET A 31 7.660 0.635 -3.039 1.00 0.27 H new ATOM 0 HB3 MET A 31 8.737 -0.500 -3.828 1.00 0.27 H new ATOM 0 HG2 MET A 31 8.749 -0.462 -0.834 1.00 0.44 H new ATOM 0 HG3 MET A 31 7.316 -1.099 -1.617 1.00 0.44 H new ATOM 0 HE1 MET A 31 11.111 -3.031 -0.576 1.00 1.85 H new ATOM 0 HE2 MET A 31 11.595 -2.240 -2.095 1.00 1.85 H new ATOM 0 HE3 MET A 31 10.889 -1.277 -0.776 1.00 1.85 H new ATOM 478 N PRO A 32 11.178 0.976 -4.735 1.00 0.21 N ATOM 479 CA PRO A 32 11.615 1.406 -6.051 1.00 0.26 C ATOM 480 C PRO A 32 10.519 1.108 -7.077 1.00 0.29 C ATOM 481 O PRO A 32 10.310 -0.051 -7.411 1.00 0.57 O ATOM 482 CB PRO A 32 12.893 0.606 -6.332 1.00 0.35 C ATOM 483 CG PRO A 32 12.697 -0.683 -5.534 1.00 0.33 C ATOM 484 CD PRO A 32 11.884 -0.227 -4.322 1.00 0.28 C ATOM 0 HA PRO A 32 11.809 2.477 -6.107 1.00 0.26 H new ATOM 0 HB2 PRO A 32 13.013 0.404 -7.396 1.00 0.35 H new ATOM 0 HB3 PRO A 32 13.783 1.146 -6.008 1.00 0.35 H new ATOM 0 HG2 PRO A 32 12.166 -1.438 -6.114 1.00 0.33 H new ATOM 0 HG3 PRO A 32 13.650 -1.121 -5.237 1.00 0.33 H new ATOM 0 HD2 PRO A 32 11.183 -1.001 -4.010 1.00 0.28 H new ATOM 0 HD3 PRO A 32 12.534 -0.024 -3.471 1.00 0.28 H new ATOM 492 N GLY A 33 9.815 2.140 -7.556 1.00 0.21 N ATOM 493 CA GLY A 33 8.865 2.066 -8.659 1.00 0.20 C ATOM 494 C GLY A 33 7.538 2.718 -8.276 1.00 0.22 C ATOM 495 O GLY A 33 6.695 2.974 -9.130 1.00 0.25 O ATOM 0 H GLY A 33 9.898 3.080 -7.169 1.00 0.21 H new ATOM 0 HA2 GLY A 33 9.280 2.563 -9.536 1.00 0.20 H new ATOM 0 HA3 GLY A 33 8.698 1.024 -8.932 1.00 0.20 H new ATOM 499 N VAL A 34 7.339 2.987 -6.986 1.00 0.22 N ATOM 500 CA VAL A 34 6.213 3.763 -6.496 1.00 0.21 C ATOM 501 C VAL A 34 6.339 5.239 -6.880 1.00 0.19 C ATOM 502 O VAL A 34 7.432 5.738 -7.144 1.00 0.23 O ATOM 503 CB VAL A 34 6.142 3.570 -4.978 1.00 0.24 C ATOM 504 CG1 VAL A 34 7.286 4.367 -4.348 1.00 0.32 C ATOM 505 CG2 VAL A 34 4.782 3.955 -4.383 1.00 0.28 C ATOM 0 H VAL A 34 7.965 2.666 -6.248 1.00 0.22 H new ATOM 0 HA VAL A 34 5.288 3.416 -6.955 1.00 0.21 H new ATOM 0 HB VAL A 34 6.252 2.509 -4.752 1.00 0.24 H new ATOM 0 HG11 VAL A 34 7.259 4.247 -3.265 1.00 0.32 H new ATOM 0 HG12 VAL A 34 8.239 4.000 -4.730 1.00 0.32 H new ATOM 0 HG13 VAL A 34 7.176 5.422 -4.599 1.00 0.32 H new ATOM 0 HG21 VAL A 34 4.798 3.795 -3.305 1.00 0.28 H new ATOM 0 HG22 VAL A 34 4.578 5.005 -4.591 1.00 0.28 H new ATOM 0 HG23 VAL A 34 4.002 3.339 -4.830 1.00 0.28 H new ATOM 515 N THR A 35 5.207 5.936 -6.840 1.00 0.22 N ATOM 516 CA THR A 35 5.124 7.389 -6.860 1.00 0.31 C ATOM 517 C THR A 35 4.465 7.847 -5.562 1.00 0.37 C ATOM 518 O THR A 35 5.093 8.506 -4.728 1.00 0.57 O ATOM 519 CB THR A 35 4.331 7.880 -8.088 1.00 0.40 C ATOM 520 OG1 THR A 35 3.742 6.797 -8.780 1.00 0.52 O ATOM 521 CG2 THR A 35 5.238 8.627 -9.067 1.00 0.38 C ATOM 0 H THR A 35 4.292 5.487 -6.791 1.00 0.22 H new ATOM 0 HA THR A 35 6.124 7.816 -6.936 1.00 0.31 H new ATOM 0 HB THR A 35 3.556 8.549 -7.714 1.00 0.40 H new ATOM 0 HG1 THR A 35 3.285 6.211 -8.142 1.00 0.52 H new ATOM 0 HG21 THR A 35 4.652 8.962 -9.923 1.00 0.38 H new ATOM 0 HG22 THR A 35 5.678 9.491 -8.569 1.00 0.38 H new ATOM 0 HG23 THR A 35 6.031 7.962 -9.408 1.00 0.38 H new ATOM 529 N ASP A 36 3.187 7.493 -5.388 1.00 0.26 N ATOM 530 CA ASP A 36 2.321 8.151 -4.422 1.00 0.21 C ATOM 531 C ASP A 36 1.353 7.181 -3.784 1.00 0.25 C ATOM 532 O ASP A 36 0.946 6.215 -4.413 1.00 0.39 O ATOM 533 CB ASP A 36 1.599 9.344 -5.058 1.00 0.33 C ATOM 534 CG ASP A 36 2.490 10.570 -5.018 1.00 1.67 C ATOM 535 OD1 ASP A 36 2.724 11.038 -3.880 1.00 2.22 O ATOM 536 OD2 ASP A 36 3.009 10.947 -6.086 1.00 3.25 O ATOM 0 H ASP A 36 2.732 6.746 -5.913 1.00 0.26 H new ATOM 0 HA ASP A 36 2.951 8.536 -3.620 1.00 0.21 H new ATOM 0 HB2 ASP A 36 1.333 9.111 -6.089 1.00 0.33 H new ATOM 0 HB3 ASP A 36 0.669 9.543 -4.526 1.00 0.33 H new ATOM 541 N ALA A 37 1.022 7.441 -2.519 1.00 0.28 N ATOM 542 CA ALA A 37 0.157 6.621 -1.696 1.00 0.35 C ATOM 543 C ALA A 37 -0.899 7.518 -1.056 1.00 0.41 C ATOM 544 O ALA A 37 -0.559 8.610 -0.604 1.00 0.63 O ATOM 545 CB ALA A 37 1.014 5.964 -0.620 1.00 0.50 C ATOM 0 H ALA A 37 1.368 8.265 -2.027 1.00 0.28 H new ATOM 0 HA ALA A 37 -0.340 5.853 -2.288 1.00 0.35 H new ATOM 0 HB1 ALA A 37 0.385 5.340 0.015 1.00 0.50 H new ATOM 0 HB2 ALA A 37 1.780 5.348 -1.091 1.00 0.50 H new ATOM 0 HB3 ALA A 37 1.490 6.734 -0.014 1.00 0.50 H new ATOM 551 N ASN A 38 -2.153 7.062 -1.008 1.00 0.35 N ATOM 552 CA ASN A 38 -3.258 7.780 -0.383 1.00 0.35 C ATOM 553 C ASN A 38 -4.146 6.790 0.369 1.00 0.28 C ATOM 554 O ASN A 38 -4.709 5.872 -0.229 1.00 0.26 O ATOM 555 CB ASN A 38 -4.070 8.547 -1.439 1.00 0.51 C ATOM 556 CG ASN A 38 -3.582 9.980 -1.630 1.00 0.65 C ATOM 557 OD1 ASN A 38 -3.417 10.721 -0.667 1.00 1.42 O ATOM 558 ND2 ASN A 38 -3.369 10.401 -2.874 1.00 1.15 N ATOM 0 H ASN A 38 -2.430 6.167 -1.411 1.00 0.35 H new ATOM 0 HA ASN A 38 -2.859 8.507 0.324 1.00 0.35 H new ATOM 0 HB2 ASN A 38 -4.013 8.018 -2.390 1.00 0.51 H new ATOM 0 HB3 ASN A 38 -5.119 8.561 -1.145 1.00 0.51 H new ATOM 0 HD21 ASN A 38 -3.062 11.359 -3.043 1.00 1.15 H new ATOM 0 HD22 ASN A 38 -3.513 9.766 -3.659 1.00 1.15 H new ATOM 565 N VAL A 39 -4.254 6.969 1.689 1.00 0.32 N ATOM 566 CA VAL A 39 -5.085 6.146 2.557 1.00 0.35 C ATOM 567 C VAL A 39 -6.522 6.673 2.604 1.00 0.34 C ATOM 568 O VAL A 39 -6.740 7.877 2.713 1.00 0.39 O ATOM 569 CB VAL A 39 -4.414 6.020 3.937 1.00 0.50 C ATOM 570 CG1 VAL A 39 -4.467 7.314 4.762 1.00 0.65 C ATOM 571 CG2 VAL A 39 -5.036 4.872 4.732 1.00 0.63 C ATOM 0 H VAL A 39 -3.755 7.705 2.188 1.00 0.32 H new ATOM 0 HA VAL A 39 -5.168 5.137 2.153 1.00 0.35 H new ATOM 0 HB VAL A 39 -3.362 5.812 3.744 1.00 0.50 H new ATOM 0 HG11 VAL A 39 -3.976 7.154 5.722 1.00 0.65 H new ATOM 0 HG12 VAL A 39 -3.956 8.111 4.222 1.00 0.65 H new ATOM 0 HG13 VAL A 39 -5.506 7.597 4.929 1.00 0.65 H new ATOM 0 HG21 VAL A 39 -4.550 4.798 5.705 1.00 0.63 H new ATOM 0 HG22 VAL A 39 -6.100 5.061 4.872 1.00 0.63 H new ATOM 0 HG23 VAL A 39 -4.902 3.938 4.187 1.00 0.63 H new ATOM 581 N ASN A 40 -7.496 5.760 2.522 1.00 0.37 N ATOM 582 CA ASN A 40 -8.926 6.021 2.555 1.00 0.41 C ATOM 583 C ASN A 40 -9.621 5.131 3.583 1.00 0.45 C ATOM 584 O ASN A 40 -10.401 4.232 3.250 1.00 0.44 O ATOM 585 CB ASN A 40 -9.529 5.831 1.158 1.00 0.40 C ATOM 586 CG ASN A 40 -10.916 6.464 1.072 1.00 0.82 C ATOM 587 OD1 ASN A 40 -11.349 7.164 1.982 1.00 0.99 O ATOM 588 ND2 ASN A 40 -11.644 6.203 -0.008 1.00 1.21 N ATOM 0 H ASN A 40 -7.288 4.766 2.426 1.00 0.37 H new ATOM 0 HA ASN A 40 -9.084 7.056 2.859 1.00 0.41 H new ATOM 0 HB2 ASN A 40 -8.874 6.279 0.411 1.00 0.40 H new ATOM 0 HB3 ASN A 40 -9.595 4.768 0.928 1.00 0.40 H new ATOM 0 HD21 ASN A 40 -12.585 6.587 -0.094 1.00 1.21 H new ATOM 0 HD22 ASN A 40 -11.262 5.618 -0.751 1.00 1.21 H new ATOM 595 N LEU A 41 -9.362 5.399 4.865 1.00 0.53 N ATOM 596 CA LEU A 41 -9.965 4.637 5.950 1.00 0.59 C ATOM 597 C LEU A 41 -11.481 4.789 6.009 1.00 0.66 C ATOM 598 O LEU A 41 -12.151 3.919 6.559 1.00 0.70 O ATOM 599 CB LEU A 41 -9.360 5.010 7.299 1.00 0.73 C ATOM 600 CG LEU A 41 -7.853 4.751 7.377 1.00 0.73 C ATOM 601 CD1 LEU A 41 -7.453 4.863 8.845 1.00 0.96 C ATOM 602 CD2 LEU A 41 -7.454 3.349 6.898 1.00 0.61 C ATOM 0 H LEU A 41 -8.735 6.142 5.173 1.00 0.53 H new ATOM 0 HA LEU A 41 -9.744 3.592 5.735 1.00 0.59 H new ATOM 0 HB2 LEU A 41 -9.551 6.065 7.497 1.00 0.73 H new ATOM 0 HB3 LEU A 41 -9.861 4.443 8.084 1.00 0.73 H new ATOM 0 HG LEU A 41 -7.355 5.474 6.731 1.00 0.73 H new ATOM 0 HD11 LEU A 41 -6.382 4.685 8.945 1.00 0.96 H new ATOM 0 HD12 LEU A 41 -7.690 5.862 9.212 1.00 0.96 H new ATOM 0 HD13 LEU A 41 -8.000 4.123 9.429 1.00 0.96 H new ATOM 0 HD21 LEU A 41 -6.373 3.231 6.979 1.00 0.61 H new ATOM 0 HD22 LEU A 41 -7.949 2.599 7.515 1.00 0.61 H new ATOM 0 HD23 LEU A 41 -7.756 3.220 5.859 1.00 0.61 H new ATOM 614 N ALA A 42 -12.035 5.829 5.378 1.00 0.70 N ATOM 615 CA ALA A 42 -13.478 5.962 5.201 1.00 0.77 C ATOM 616 C ALA A 42 -14.060 4.732 4.495 1.00 0.74 C ATOM 617 O ALA A 42 -15.268 4.511 4.525 1.00 0.85 O ATOM 618 CB ALA A 42 -13.790 7.231 4.404 1.00 0.80 C ATOM 0 H ALA A 42 -11.496 6.597 4.979 1.00 0.70 H new ATOM 0 HA ALA A 42 -13.941 6.036 6.185 1.00 0.77 H new ATOM 0 HB1 ALA A 42 -14.868 7.324 4.276 1.00 0.80 H new ATOM 0 HB2 ALA A 42 -13.412 8.101 4.942 1.00 0.80 H new ATOM 0 HB3 ALA A 42 -13.312 7.173 3.426 1.00 0.80 H new ATOM 624 N THR A 43 -13.203 3.950 3.833 1.00 0.62 N ATOM 625 CA THR A 43 -13.563 2.734 3.136 1.00 0.60 C ATOM 626 C THR A 43 -12.593 1.601 3.524 1.00 0.51 C ATOM 627 O THR A 43 -12.499 0.614 2.799 1.00 0.49 O ATOM 628 CB THR A 43 -13.548 3.102 1.640 1.00 0.60 C ATOM 629 OG1 THR A 43 -14.287 4.295 1.451 1.00 0.69 O ATOM 630 CG2 THR A 43 -14.157 2.048 0.720 1.00 0.65 C ATOM 0 H THR A 43 -12.207 4.162 3.772 1.00 0.62 H new ATOM 0 HA THR A 43 -14.549 2.352 3.400 1.00 0.60 H new ATOM 0 HB THR A 43 -12.495 3.201 1.375 1.00 0.60 H new ATOM 0 HG1 THR A 43 -14.281 4.537 0.501 1.00 0.69 H new ATOM 0 HG21 THR A 43 -14.103 2.392 -0.313 1.00 0.65 H new ATOM 0 HG22 THR A 43 -13.604 1.114 0.821 1.00 0.65 H new ATOM 0 HG23 THR A 43 -15.199 1.884 0.994 1.00 0.65 H new ATOM 638 N GLU A 44 -11.853 1.734 4.640 1.00 0.50 N ATOM 639 CA GLU A 44 -10.788 0.815 5.055 1.00 0.45 C ATOM 640 C GLU A 44 -9.920 0.365 3.873 1.00 0.42 C ATOM 641 O GLU A 44 -9.517 -0.796 3.780 1.00 0.43 O ATOM 642 CB GLU A 44 -11.375 -0.365 5.839 1.00 0.43 C ATOM 643 CG GLU A 44 -12.092 0.116 7.107 1.00 0.48 C ATOM 644 CD GLU A 44 -12.486 -1.063 7.984 1.00 1.30 C ATOM 645 OE1 GLU A 44 -13.471 -1.737 7.613 1.00 1.89 O ATOM 646 OE2 GLU A 44 -11.786 -1.275 8.997 1.00 2.60 O ATOM 0 H GLU A 44 -11.986 2.506 5.293 1.00 0.50 H new ATOM 0 HA GLU A 44 -10.117 1.354 5.725 1.00 0.45 H new ATOM 0 HB2 GLU A 44 -12.075 -0.913 5.208 1.00 0.43 H new ATOM 0 HB3 GLU A 44 -10.579 -1.058 6.109 1.00 0.43 H new ATOM 0 HG2 GLU A 44 -11.441 0.789 7.665 1.00 0.48 H new ATOM 0 HG3 GLU A 44 -12.981 0.685 6.834 1.00 0.48 H new ATOM 653 N THR A 45 -9.641 1.302 2.964 1.00 0.47 N ATOM 654 CA THR A 45 -9.000 1.043 1.691 1.00 0.46 C ATOM 655 C THR A 45 -7.851 2.019 1.563 1.00 0.41 C ATOM 656 O THR A 45 -7.881 3.101 2.144 1.00 0.42 O ATOM 657 CB THR A 45 -10.037 1.177 0.560 1.00 0.50 C ATOM 658 OG1 THR A 45 -10.935 0.089 0.625 1.00 0.64 O ATOM 659 CG2 THR A 45 -9.462 1.203 -0.860 1.00 0.47 C ATOM 0 H THR A 45 -9.865 2.287 3.106 1.00 0.47 H new ATOM 0 HA THR A 45 -8.604 0.030 1.624 1.00 0.46 H new ATOM 0 HB THR A 45 -10.512 2.144 0.728 1.00 0.50 H new ATOM 0 HG1 THR A 45 -11.596 0.252 1.330 1.00 0.64 H new ATOM 0 HG21 THR A 45 -10.275 1.300 -1.580 1.00 0.47 H new ATOM 0 HG22 THR A 45 -8.784 2.050 -0.962 1.00 0.47 H new ATOM 0 HG23 THR A 45 -8.918 0.278 -1.049 1.00 0.47 H new ATOM 667 N VAL A 46 -6.830 1.630 0.815 1.00 0.37 N ATOM 668 CA VAL A 46 -5.720 2.491 0.475 1.00 0.33 C ATOM 669 C VAL A 46 -5.465 2.326 -1.012 1.00 0.30 C ATOM 670 O VAL A 46 -5.705 1.244 -1.555 1.00 0.30 O ATOM 671 CB VAL A 46 -4.527 2.118 1.358 1.00 0.37 C ATOM 672 CG1 VAL A 46 -4.047 0.680 1.109 1.00 0.52 C ATOM 673 CG2 VAL A 46 -3.329 3.042 1.145 1.00 0.31 C ATOM 0 H VAL A 46 -6.753 0.691 0.423 1.00 0.37 H new ATOM 0 HA VAL A 46 -5.920 3.546 0.661 1.00 0.33 H new ATOM 0 HB VAL A 46 -4.895 2.220 2.379 1.00 0.37 H new ATOM 0 HG11 VAL A 46 -3.199 0.462 1.758 1.00 0.52 H new ATOM 0 HG12 VAL A 46 -4.857 -0.016 1.324 1.00 0.52 H new ATOM 0 HG13 VAL A 46 -3.743 0.573 0.068 1.00 0.52 H new ATOM 0 HG21 VAL A 46 -2.511 2.733 1.796 1.00 0.31 H new ATOM 0 HG22 VAL A 46 -3.007 2.986 0.105 1.00 0.31 H new ATOM 0 HG23 VAL A 46 -3.614 4.067 1.382 1.00 0.31 H new ATOM 683 N ASN A 47 -5.030 3.405 -1.663 1.00 0.32 N ATOM 684 CA ASN A 47 -4.606 3.368 -3.051 1.00 0.32 C ATOM 685 C ASN A 47 -3.156 3.800 -3.146 1.00 0.28 C ATOM 686 O ASN A 47 -2.707 4.648 -2.373 1.00 0.33 O ATOM 687 CB ASN A 47 -5.548 4.183 -3.951 1.00 0.57 C ATOM 688 CG ASN A 47 -5.233 5.674 -3.964 1.00 1.06 C ATOM 689 OD1 ASN A 47 -5.825 6.448 -3.220 1.00 2.60 O ATOM 690 ND2 ASN A 47 -4.325 6.099 -4.841 1.00 0.78 N ATOM 0 H ASN A 47 -4.964 4.329 -1.236 1.00 0.32 H new ATOM 0 HA ASN A 47 -4.669 2.346 -3.425 1.00 0.32 H new ATOM 0 HB2 ASN A 47 -5.489 3.798 -4.969 1.00 0.57 H new ATOM 0 HB3 ASN A 47 -6.575 4.039 -3.615 1.00 0.57 H new ATOM 0 HD21 ASN A 47 -4.106 7.093 -4.907 1.00 0.78 H new ATOM 0 HD22 ASN A 47 -3.849 5.430 -5.447 1.00 0.78 H new ATOM 697 N VAL A 48 -2.428 3.201 -4.088 1.00 0.25 N ATOM 698 CA VAL A 48 -1.025 3.495 -4.306 1.00 0.23 C ATOM 699 C VAL A 48 -0.739 3.423 -5.804 1.00 0.23 C ATOM 700 O VAL A 48 -1.259 2.559 -6.511 1.00 0.25 O ATOM 701 CB VAL A 48 -0.123 2.627 -3.401 1.00 0.22 C ATOM 702 CG1 VAL A 48 -0.294 1.122 -3.617 1.00 0.23 C ATOM 703 CG2 VAL A 48 1.362 2.978 -3.559 1.00 0.24 C ATOM 0 H VAL A 48 -2.804 2.495 -4.721 1.00 0.25 H new ATOM 0 HA VAL A 48 -0.779 4.512 -3.999 1.00 0.23 H new ATOM 0 HB VAL A 48 -0.455 2.862 -2.390 1.00 0.22 H new ATOM 0 HG11 VAL A 48 0.372 0.580 -2.946 1.00 0.23 H new ATOM 0 HG12 VAL A 48 -1.326 0.840 -3.410 1.00 0.23 H new ATOM 0 HG13 VAL A 48 -0.050 0.873 -4.650 1.00 0.23 H new ATOM 0 HG21 VAL A 48 1.958 2.343 -2.904 1.00 0.24 H new ATOM 0 HG22 VAL A 48 1.666 2.818 -4.594 1.00 0.24 H new ATOM 0 HG23 VAL A 48 1.519 4.023 -3.292 1.00 0.24 H new ATOM 713 N ILE A 49 0.027 4.402 -6.282 1.00 0.23 N ATOM 714 CA ILE A 49 0.400 4.612 -7.665 1.00 0.21 C ATOM 715 C ILE A 49 1.839 4.149 -7.816 1.00 0.21 C ATOM 716 O ILE A 49 2.729 4.717 -7.175 1.00 0.31 O ATOM 717 CB ILE A 49 0.266 6.096 -8.045 1.00 0.25 C ATOM 718 CG1 ILE A 49 -1.107 6.651 -7.631 1.00 0.32 C ATOM 719 CG2 ILE A 49 0.494 6.252 -9.558 1.00 0.32 C ATOM 720 CD1 ILE A 49 -1.289 8.105 -8.067 1.00 0.95 C ATOM 0 H ILE A 49 0.426 5.112 -5.667 1.00 0.23 H new ATOM 0 HA ILE A 49 -0.257 4.050 -8.329 1.00 0.21 H new ATOM 0 HB ILE A 49 1.020 6.672 -7.509 1.00 0.25 H new ATOM 0 HG12 ILE A 49 -1.894 6.039 -8.071 1.00 0.32 H new ATOM 0 HG13 ILE A 49 -1.216 6.580 -6.549 1.00 0.32 H new ATOM 0 HG21 ILE A 49 0.400 7.302 -9.834 1.00 0.32 H new ATOM 0 HG22 ILE A 49 1.492 5.897 -9.814 1.00 0.32 H new ATOM 0 HG23 ILE A 49 -0.249 5.667 -10.100 1.00 0.32 H new ATOM 0 HD11 ILE A 49 -2.272 8.458 -7.755 1.00 0.95 H new ATOM 0 HD12 ILE A 49 -0.518 8.722 -7.606 1.00 0.95 H new ATOM 0 HD13 ILE A 49 -1.207 8.173 -9.152 1.00 0.95 H new ATOM 732 N TYR A 50 2.069 3.149 -8.666 1.00 0.18 N ATOM 733 CA TYR A 50 3.393 2.628 -8.936 1.00 0.18 C ATOM 734 C TYR A 50 3.500 2.177 -10.382 1.00 0.17 C ATOM 735 O TYR A 50 2.506 2.067 -11.102 1.00 0.19 O ATOM 736 CB TYR A 50 3.739 1.474 -7.986 1.00 0.25 C ATOM 737 CG TYR A 50 2.743 0.325 -7.961 1.00 0.37 C ATOM 738 CD1 TYR A 50 2.655 -0.577 -9.042 1.00 1.86 C ATOM 739 CD2 TYR A 50 1.974 0.097 -6.805 1.00 1.63 C ATOM 740 CE1 TYR A 50 1.776 -1.671 -8.980 1.00 1.90 C ATOM 741 CE2 TYR A 50 1.130 -1.024 -6.729 1.00 1.63 C ATOM 742 CZ TYR A 50 1.011 -1.891 -7.826 1.00 0.55 C ATOM 743 OH TYR A 50 0.184 -2.973 -7.757 1.00 0.49 O ATOM 0 H TYR A 50 1.329 2.679 -9.188 1.00 0.18 H new ATOM 0 HA TYR A 50 4.112 3.430 -8.766 1.00 0.18 H new ATOM 0 HB2 TYR A 50 4.716 1.079 -8.263 1.00 0.25 H new ATOM 0 HB3 TYR A 50 3.832 1.873 -6.976 1.00 0.25 H new ATOM 0 HD1 TYR A 50 3.265 -0.426 -9.920 1.00 1.86 H new ATOM 0 HD2 TYR A 50 2.032 0.785 -5.974 1.00 1.63 H new ATOM 0 HE1 TYR A 50 1.690 -2.343 -9.821 1.00 1.90 H new ATOM 0 HE2 TYR A 50 0.572 -1.219 -5.825 1.00 1.63 H new ATOM 0 HH TYR A 50 -0.273 -2.980 -6.890 1.00 0.49 H new ATOM 753 N ASP A 51 4.738 1.901 -10.779 1.00 0.18 N ATOM 754 CA ASP A 51 5.103 1.481 -12.106 1.00 0.20 C ATOM 755 C ASP A 51 5.212 -0.044 -12.147 1.00 0.18 C ATOM 756 O ASP A 51 5.955 -0.608 -11.341 1.00 0.35 O ATOM 757 CB ASP A 51 6.439 2.130 -12.427 1.00 0.30 C ATOM 758 CG ASP A 51 6.743 1.916 -13.898 1.00 0.40 C ATOM 759 OD1 ASP A 51 6.923 0.728 -14.237 1.00 1.35 O ATOM 760 OD2 ASP A 51 6.722 2.907 -14.658 1.00 1.29 O ATOM 0 H ASP A 51 5.539 1.970 -10.151 1.00 0.18 H new ATOM 0 HA ASP A 51 4.355 1.780 -12.840 1.00 0.20 H new ATOM 0 HB2 ASP A 51 6.406 3.195 -12.199 1.00 0.30 H new ATOM 0 HB3 ASP A 51 7.227 1.697 -11.811 1.00 0.30 H new ATOM 765 N PRO A 52 4.498 -0.727 -13.057 1.00 0.36 N ATOM 766 CA PRO A 52 4.492 -2.177 -13.124 1.00 0.39 C ATOM 767 C PRO A 52 5.796 -2.766 -13.691 1.00 0.32 C ATOM 768 O PRO A 52 5.851 -3.970 -13.934 1.00 0.44 O ATOM 769 CB PRO A 52 3.271 -2.533 -13.977 1.00 0.63 C ATOM 770 CG PRO A 52 3.178 -1.346 -14.936 1.00 0.72 C ATOM 771 CD PRO A 52 3.616 -0.166 -14.069 1.00 0.58 C ATOM 0 HA PRO A 52 4.431 -2.612 -12.127 1.00 0.39 H new ATOM 0 HB2 PRO A 52 3.409 -3.474 -14.509 1.00 0.63 H new ATOM 0 HB3 PRO A 52 2.370 -2.637 -13.372 1.00 0.63 H new ATOM 0 HG2 PRO A 52 3.829 -1.474 -15.801 1.00 0.72 H new ATOM 0 HG3 PRO A 52 2.165 -1.213 -15.316 1.00 0.72 H new ATOM 0 HD2 PRO A 52 4.132 0.587 -14.664 1.00 0.58 H new ATOM 0 HD3 PRO A 52 2.757 0.324 -13.611 1.00 0.58 H new ATOM 779 N ALA A 53 6.832 -1.954 -13.933 1.00 0.30 N ATOM 780 CA ALA A 53 8.107 -2.431 -14.466 1.00 0.39 C ATOM 781 C ALA A 53 8.976 -2.919 -13.310 1.00 0.35 C ATOM 782 O ALA A 53 9.459 -4.050 -13.309 1.00 0.47 O ATOM 783 CB ALA A 53 8.816 -1.319 -15.249 1.00 0.47 C ATOM 0 H ALA A 53 6.807 -0.948 -13.764 1.00 0.30 H new ATOM 0 HA ALA A 53 7.927 -3.256 -15.155 1.00 0.39 H new ATOM 0 HB1 ALA A 53 9.763 -1.694 -15.637 1.00 0.47 H new ATOM 0 HB2 ALA A 53 8.185 -0.999 -16.078 1.00 0.47 H new ATOM 0 HB3 ALA A 53 9.005 -0.473 -14.589 1.00 0.47 H new ATOM 789 N GLU A 54 9.166 -2.033 -12.332 1.00 0.29 N ATOM 790 CA GLU A 54 9.902 -2.282 -11.105 1.00 0.29 C ATOM 791 C GLU A 54 8.967 -2.920 -10.075 1.00 0.27 C ATOM 792 O GLU A 54 9.235 -3.986 -9.523 1.00 0.43 O ATOM 793 CB GLU A 54 10.400 -0.930 -10.579 1.00 0.29 C ATOM 794 CG GLU A 54 11.605 -0.375 -11.350 1.00 0.48 C ATOM 795 CD GLU A 54 12.920 -0.786 -10.699 1.00 1.75 C ATOM 796 OE1 GLU A 54 13.242 -1.990 -10.772 1.00 3.13 O ATOM 797 OE2 GLU A 54 13.572 0.114 -10.123 1.00 2.49 O ATOM 0 H GLU A 54 8.793 -1.085 -12.381 1.00 0.29 H new ATOM 0 HA GLU A 54 10.741 -2.955 -11.286 1.00 0.29 H new ATOM 0 HB2 GLU A 54 9.585 -0.208 -10.628 1.00 0.29 H new ATOM 0 HB3 GLU A 54 10.669 -1.036 -9.528 1.00 0.29 H new ATOM 0 HG2 GLU A 54 11.578 -0.736 -12.378 1.00 0.48 H new ATOM 0 HG3 GLU A 54 11.542 0.712 -11.392 1.00 0.48 H new ATOM 804 N THR A 55 7.865 -2.225 -9.808 1.00 0.42 N ATOM 805 CA THR A 55 6.870 -2.548 -8.816 1.00 0.24 C ATOM 806 C THR A 55 5.796 -3.492 -9.337 1.00 0.98 C ATOM 807 O THR A 55 5.594 -3.645 -10.534 1.00 2.10 O ATOM 808 CB THR A 55 6.379 -1.247 -8.185 1.00 0.64 C ATOM 809 OG1 THR A 55 7.506 -0.588 -7.662 1.00 1.00 O ATOM 810 CG2 THR A 55 5.480 -1.423 -6.991 1.00 0.90 C ATOM 0 H THR A 55 7.638 -1.370 -10.316 1.00 0.42 H new ATOM 0 HA THR A 55 7.308 -3.141 -8.013 1.00 0.24 H new ATOM 0 HB THR A 55 5.831 -0.725 -8.969 1.00 0.64 H new ATOM 0 HG1 THR A 55 7.216 0.170 -7.113 1.00 1.00 H new ATOM 0 HG21 THR A 55 5.183 -0.445 -6.612 1.00 0.90 H new ATOM 0 HG22 THR A 55 4.592 -1.984 -7.283 1.00 0.90 H new ATOM 0 HG23 THR A 55 6.013 -1.968 -6.212 1.00 0.90 H new ATOM 818 N GLY A 56 5.103 -4.147 -8.409 1.00 0.60 N ATOM 819 CA GLY A 56 3.894 -4.894 -8.649 1.00 1.41 C ATOM 820 C GLY A 56 3.325 -5.169 -7.267 1.00 0.75 C ATOM 821 O GLY A 56 4.057 -5.089 -6.273 1.00 0.34 O ATOM 0 H GLY A 56 5.390 -4.166 -7.430 1.00 0.60 H new ATOM 0 HA2 GLY A 56 3.192 -4.325 -9.259 1.00 1.41 H new ATOM 0 HA3 GLY A 56 4.102 -5.821 -9.183 1.00 1.41 H new ATOM 825 N THR A 57 2.036 -5.502 -7.194 1.00 0.76 N ATOM 826 CA THR A 57 1.380 -5.829 -5.936 1.00 0.42 C ATOM 827 C THR A 57 2.189 -6.897 -5.173 1.00 0.32 C ATOM 828 O THR A 57 2.299 -6.843 -3.954 1.00 0.54 O ATOM 829 CB THR A 57 -0.120 -6.120 -6.139 1.00 0.46 C ATOM 830 OG1 THR A 57 -0.718 -6.603 -4.953 1.00 1.14 O ATOM 831 CG2 THR A 57 -0.442 -7.028 -7.329 1.00 0.55 C ATOM 0 H THR A 57 1.421 -5.551 -8.006 1.00 0.76 H new ATOM 0 HA THR A 57 1.377 -4.962 -5.275 1.00 0.42 H new ATOM 0 HB THR A 57 -0.560 -5.155 -6.390 1.00 0.46 H new ATOM 0 HG1 THR A 57 -0.336 -7.477 -4.727 1.00 1.14 H new ATOM 0 HG21 THR A 57 -1.520 -7.176 -7.392 1.00 0.55 H new ATOM 0 HG22 THR A 57 -0.085 -6.563 -8.248 1.00 0.55 H new ATOM 0 HG23 THR A 57 0.049 -7.992 -7.195 1.00 0.55 H new ATOM 839 N ALA A 58 2.854 -7.789 -5.914 1.00 0.38 N ATOM 840 CA ALA A 58 3.915 -8.672 -5.444 1.00 0.47 C ATOM 841 C ALA A 58 4.844 -8.046 -4.390 1.00 0.50 C ATOM 842 O ALA A 58 4.965 -8.550 -3.273 1.00 0.69 O ATOM 843 CB ALA A 58 4.758 -9.037 -6.673 1.00 0.50 C ATOM 0 H ALA A 58 2.654 -7.918 -6.906 1.00 0.38 H new ATOM 0 HA ALA A 58 3.445 -9.528 -4.960 1.00 0.47 H new ATOM 0 HB1 ALA A 58 5.570 -9.700 -6.374 1.00 0.50 H new ATOM 0 HB2 ALA A 58 4.130 -9.541 -7.408 1.00 0.50 H new ATOM 0 HB3 ALA A 58 5.174 -8.130 -7.112 1.00 0.50 H new ATOM 849 N ALA A 59 5.534 -6.965 -4.765 1.00 0.34 N ATOM 850 CA ALA A 59 6.561 -6.345 -3.943 1.00 0.29 C ATOM 851 C ALA A 59 5.875 -5.669 -2.768 1.00 0.33 C ATOM 852 O ALA A 59 6.366 -5.680 -1.638 1.00 0.38 O ATOM 853 CB ALA A 59 7.348 -5.330 -4.779 1.00 0.25 C ATOM 0 H ALA A 59 5.389 -6.495 -5.659 1.00 0.34 H new ATOM 0 HA ALA A 59 7.266 -7.090 -3.574 1.00 0.29 H new ATOM 0 HB1 ALA A 59 8.117 -4.867 -4.160 1.00 0.25 H new ATOM 0 HB2 ALA A 59 7.817 -5.838 -5.621 1.00 0.25 H new ATOM 0 HB3 ALA A 59 6.670 -4.562 -5.151 1.00 0.25 H new ATOM 859 N ILE A 60 4.714 -5.086 -3.071 1.00 0.32 N ATOM 860 CA ILE A 60 3.880 -4.441 -2.093 1.00 0.32 C ATOM 861 C ILE A 60 3.559 -5.432 -0.973 1.00 0.20 C ATOM 862 O ILE A 60 4.017 -5.197 0.136 1.00 0.19 O ATOM 863 CB ILE A 60 2.673 -3.798 -2.806 1.00 0.42 C ATOM 864 CG1 ILE A 60 2.946 -2.338 -3.179 1.00 0.73 C ATOM 865 CG2 ILE A 60 1.362 -3.854 -2.032 1.00 0.46 C ATOM 866 CD1 ILE A 60 3.820 -2.208 -4.422 1.00 0.92 C ATOM 0 H ILE A 60 4.335 -5.056 -4.017 1.00 0.32 H new ATOM 0 HA ILE A 60 4.383 -3.613 -1.593 1.00 0.32 H new ATOM 0 HB ILE A 60 2.550 -4.412 -3.698 1.00 0.42 H new ATOM 0 HG12 ILE A 60 1.999 -1.826 -3.349 1.00 0.73 H new ATOM 0 HG13 ILE A 60 3.433 -1.837 -2.342 1.00 0.73 H new ATOM 0 HG21 ILE A 60 0.574 -3.377 -2.615 1.00 0.46 H new ATOM 0 HG22 ILE A 60 1.095 -4.894 -1.844 1.00 0.46 H new ATOM 0 HG23 ILE A 60 1.477 -3.331 -1.082 1.00 0.46 H new ATOM 0 HD11 ILE A 60 3.983 -1.153 -4.643 1.00 0.92 H new ATOM 0 HD12 ILE A 60 4.779 -2.694 -4.245 1.00 0.92 H new ATOM 0 HD13 ILE A 60 3.323 -2.683 -5.268 1.00 0.92 H new ATOM 878 N GLN A 61 2.873 -6.555 -1.237 1.00 0.18 N ATOM 879 CA GLN A 61 2.498 -7.529 -0.208 1.00 0.17 C ATOM 880 C GLN A 61 3.690 -7.847 0.694 1.00 0.20 C ATOM 881 O GLN A 61 3.602 -7.713 1.912 1.00 0.23 O ATOM 882 CB GLN A 61 2.002 -8.842 -0.828 1.00 0.21 C ATOM 883 CG GLN A 61 0.496 -8.951 -1.102 1.00 0.34 C ATOM 884 CD GLN A 61 0.061 -8.214 -2.359 1.00 0.48 C ATOM 885 OE1 GLN A 61 -0.007 -8.784 -3.445 1.00 1.19 O ATOM 886 NE2 GLN A 61 -0.257 -6.938 -2.224 1.00 0.39 N ATOM 0 H GLN A 61 2.563 -6.811 -2.174 1.00 0.18 H new ATOM 0 HA GLN A 61 1.694 -7.079 0.374 1.00 0.17 H new ATOM 0 HB2 GLN A 61 2.531 -8.995 -1.769 1.00 0.21 H new ATOM 0 HB3 GLN A 61 2.287 -9.660 -0.166 1.00 0.21 H new ATOM 0 HG2 GLN A 61 0.225 -10.003 -1.193 1.00 0.34 H new ATOM 0 HG3 GLN A 61 -0.052 -8.554 -0.248 1.00 0.34 H new ATOM 0 HE21 GLN A 61 -0.191 -6.490 -1.310 1.00 0.39 H new ATOM 0 HE22 GLN A 61 -0.568 -6.402 -3.034 1.00 0.39 H new ATOM 895 N GLU A 62 4.801 -8.250 0.072 1.00 0.21 N ATOM 896 CA GLU A 62 6.070 -8.469 0.749 1.00 0.29 C ATOM 897 C GLU A 62 6.374 -7.401 1.791 1.00 0.34 C ATOM 898 O GLU A 62 6.605 -7.694 2.966 1.00 0.40 O ATOM 899 CB GLU A 62 7.197 -8.561 -0.301 1.00 0.35 C ATOM 900 CG GLU A 62 8.193 -9.691 -0.036 1.00 0.54 C ATOM 901 CD GLU A 62 9.101 -9.371 1.151 1.00 1.33 C ATOM 902 OE1 GLU A 62 9.525 -8.197 1.246 1.00 2.52 O ATOM 903 OE2 GLU A 62 9.374 -10.285 1.955 1.00 1.84 O ATOM 0 H GLU A 62 4.839 -8.434 -0.930 1.00 0.21 H new ATOM 0 HA GLU A 62 6.001 -9.409 1.297 1.00 0.29 H new ATOM 0 HB2 GLU A 62 6.753 -8.704 -1.286 1.00 0.35 H new ATOM 0 HB3 GLU A 62 7.735 -7.613 -0.328 1.00 0.35 H new ATOM 0 HG2 GLU A 62 7.651 -10.617 0.158 1.00 0.54 H new ATOM 0 HG3 GLU A 62 8.801 -9.858 -0.925 1.00 0.54 H new ATOM 910 N LYS A 63 6.399 -6.142 1.364 1.00 0.32 N ATOM 911 CA LYS A 63 6.754 -5.085 2.270 1.00 0.34 C ATOM 912 C LYS A 63 5.629 -4.859 3.277 1.00 0.35 C ATOM 913 O LYS A 63 5.920 -4.683 4.456 1.00 0.41 O ATOM 914 CB LYS A 63 7.177 -3.852 1.467 1.00 0.33 C ATOM 915 CG LYS A 63 8.697 -3.686 1.581 1.00 0.35 C ATOM 916 CD LYS A 63 9.418 -4.819 0.817 1.00 0.52 C ATOM 917 CE LYS A 63 10.808 -5.152 1.372 1.00 0.96 C ATOM 918 NZ LYS A 63 10.722 -6.181 2.424 1.00 1.88 N ATOM 0 H LYS A 63 6.180 -5.845 0.413 1.00 0.32 H new ATOM 0 HA LYS A 63 7.620 -5.351 2.876 1.00 0.34 H new ATOM 0 HB2 LYS A 63 6.887 -3.964 0.422 1.00 0.33 H new ATOM 0 HB3 LYS A 63 6.671 -2.964 1.845 1.00 0.33 H new ATOM 0 HG2 LYS A 63 8.995 -2.718 1.177 1.00 0.35 H new ATOM 0 HG3 LYS A 63 8.994 -3.699 2.630 1.00 0.35 H new ATOM 0 HD2 LYS A 63 8.800 -5.716 0.848 1.00 0.52 H new ATOM 0 HD3 LYS A 63 9.514 -4.534 -0.231 1.00 0.52 H new ATOM 0 HE2 LYS A 63 11.451 -5.504 0.565 1.00 0.96 H new ATOM 0 HE3 LYS A 63 11.268 -4.250 1.776 1.00 0.96 H new ATOM 0 HZ1 LYS A 63 11.659 -6.317 2.854 1.00 1.88 H new ATOM 0 HZ2 LYS A 63 10.047 -5.876 3.154 1.00 1.88 H new ATOM 0 HZ3 LYS A 63 10.400 -7.078 2.007 1.00 1.88 H new ATOM 932 N ILE A 64 4.360 -4.904 2.858 1.00 0.29 N ATOM 933 CA ILE A 64 3.222 -4.723 3.736 1.00 0.28 C ATOM 934 C ILE A 64 3.326 -5.682 4.938 1.00 0.30 C ATOM 935 O ILE A 64 3.200 -5.266 6.093 1.00 0.33 O ATOM 936 CB ILE A 64 1.898 -4.916 2.967 1.00 0.24 C ATOM 937 CG1 ILE A 64 1.624 -3.873 1.878 1.00 0.28 C ATOM 938 CG2 ILE A 64 0.747 -4.873 3.977 1.00 0.29 C ATOM 939 CD1 ILE A 64 1.729 -2.469 2.434 1.00 0.42 C ATOM 0 H ILE A 64 4.102 -5.070 1.885 1.00 0.29 H new ATOM 0 HA ILE A 64 3.228 -3.701 4.116 1.00 0.28 H new ATOM 0 HB ILE A 64 1.981 -5.874 2.453 1.00 0.24 H new ATOM 0 HG12 ILE A 64 2.335 -3.999 1.062 1.00 0.28 H new ATOM 0 HG13 ILE A 64 0.629 -4.030 1.461 1.00 0.28 H new ATOM 0 HG21 ILE A 64 -0.200 -5.008 3.455 1.00 0.29 H new ATOM 0 HG22 ILE A 64 0.875 -5.671 4.708 1.00 0.29 H new ATOM 0 HG23 ILE A 64 0.746 -3.910 4.487 1.00 0.29 H new ATOM 0 HD11 ILE A 64 1.530 -1.748 1.641 1.00 0.42 H new ATOM 0 HD12 ILE A 64 1.000 -2.339 3.234 1.00 0.42 H new ATOM 0 HD13 ILE A 64 2.732 -2.308 2.828 1.00 0.42 H new ATOM 951 N GLU A 65 3.623 -6.958 4.665 1.00 0.29 N ATOM 952 CA GLU A 65 3.868 -7.947 5.705 1.00 0.33 C ATOM 953 C GLU A 65 4.947 -7.454 6.682 1.00 0.35 C ATOM 954 O GLU A 65 4.804 -7.584 7.895 1.00 0.35 O ATOM 955 CB GLU A 65 4.261 -9.267 5.031 1.00 0.32 C ATOM 956 CG GLU A 65 3.037 -10.090 4.597 1.00 0.35 C ATOM 957 CD GLU A 65 2.479 -10.943 5.733 1.00 0.52 C ATOM 958 OE1 GLU A 65 3.279 -11.721 6.297 1.00 1.34 O ATOM 959 OE2 GLU A 65 1.265 -10.819 6.003 1.00 1.69 O ATOM 0 H GLU A 65 3.699 -7.327 3.717 1.00 0.29 H new ATOM 0 HA GLU A 65 2.966 -8.106 6.296 1.00 0.33 H new ATOM 0 HB2 GLU A 65 4.881 -9.056 4.160 1.00 0.32 H new ATOM 0 HB3 GLU A 65 4.867 -9.857 5.719 1.00 0.32 H new ATOM 0 HG2 GLU A 65 2.259 -9.417 4.235 1.00 0.35 H new ATOM 0 HG3 GLU A 65 3.313 -10.735 3.763 1.00 0.35 H new ATOM 966 N LYS A 66 6.024 -6.853 6.168 1.00 0.42 N ATOM 967 CA LYS A 66 7.144 -6.384 6.972 1.00 0.45 C ATOM 968 C LYS A 66 6.749 -5.161 7.796 1.00 0.41 C ATOM 969 O LYS A 66 7.167 -5.025 8.942 1.00 0.42 O ATOM 970 CB LYS A 66 8.329 -6.059 6.055 1.00 0.58 C ATOM 971 CG LYS A 66 9.630 -6.736 6.512 1.00 0.67 C ATOM 972 CD LYS A 66 9.604 -8.241 6.185 1.00 1.46 C ATOM 973 CE LYS A 66 10.994 -8.893 6.260 1.00 1.92 C ATOM 974 NZ LYS A 66 11.508 -8.992 7.642 1.00 2.94 N ATOM 0 H LYS A 66 6.139 -6.679 5.170 1.00 0.42 H new ATOM 0 HA LYS A 66 7.434 -7.171 7.668 1.00 0.45 H new ATOM 0 HB2 LYS A 66 8.096 -6.377 5.039 1.00 0.58 H new ATOM 0 HB3 LYS A 66 8.476 -4.979 6.026 1.00 0.58 H new ATOM 0 HG2 LYS A 66 10.482 -6.267 6.021 1.00 0.67 H new ATOM 0 HG3 LYS A 66 9.763 -6.594 7.585 1.00 0.67 H new ATOM 0 HD2 LYS A 66 8.933 -8.747 6.879 1.00 1.46 H new ATOM 0 HD3 LYS A 66 9.195 -8.383 5.185 1.00 1.46 H new ATOM 0 HE2 LYS A 66 10.946 -9.890 5.823 1.00 1.92 H new ATOM 0 HE3 LYS A 66 11.694 -8.314 5.658 1.00 1.92 H new ATOM 0 HZ1 LYS A 66 12.447 -9.439 7.632 1.00 2.94 H new ATOM 0 HZ2 LYS A 66 11.582 -8.040 8.054 1.00 2.94 H new ATOM 0 HZ3 LYS A 66 10.857 -9.567 8.214 1.00 2.94 H new ATOM 988 N LEU A 67 5.953 -4.266 7.202 1.00 0.40 N ATOM 989 CA LEU A 67 5.336 -3.151 7.896 1.00 0.41 C ATOM 990 C LEU A 67 4.530 -3.655 9.100 1.00 0.42 C ATOM 991 O LEU A 67 4.353 -2.911 10.062 1.00 0.42 O ATOM 992 CB LEU A 67 4.480 -2.332 6.906 1.00 0.40 C ATOM 993 CG LEU A 67 5.236 -1.217 6.167 1.00 0.48 C ATOM 994 CD1 LEU A 67 5.591 -0.083 7.127 1.00 1.08 C ATOM 995 CD2 LEU A 67 6.496 -1.667 5.421 1.00 0.75 C ATOM 0 H LEU A 67 5.721 -4.304 6.209 1.00 0.40 H new ATOM 0 HA LEU A 67 6.105 -2.486 8.289 1.00 0.41 H new ATOM 0 HB2 LEU A 67 4.053 -3.012 6.169 1.00 0.40 H new ATOM 0 HB3 LEU A 67 3.647 -1.887 7.450 1.00 0.40 H new ATOM 0 HG LEU A 67 4.542 -0.875 5.399 1.00 0.48 H new ATOM 0 HD11 LEU A 67 6.126 0.698 6.586 1.00 1.08 H new ATOM 0 HD12 LEU A 67 4.678 0.332 7.554 1.00 1.08 H new ATOM 0 HD13 LEU A 67 6.223 -0.468 7.927 1.00 1.08 H new ATOM 0 HD21 LEU A 67 6.956 -0.808 4.933 1.00 0.75 H new ATOM 0 HD22 LEU A 67 7.201 -2.104 6.128 1.00 0.75 H new ATOM 0 HD23 LEU A 67 6.228 -2.410 4.670 1.00 0.75 H new ATOM 1007 N GLY A 68 4.077 -4.912 9.056 1.00 0.43 N ATOM 1008 CA GLY A 68 3.434 -5.595 10.167 1.00 0.42 C ATOM 1009 C GLY A 68 1.925 -5.605 9.979 1.00 0.43 C ATOM 1010 O GLY A 68 1.182 -5.592 10.958 1.00 0.47 O ATOM 0 H GLY A 68 4.153 -5.492 8.221 1.00 0.43 H new ATOM 0 HA2 GLY A 68 3.805 -6.617 10.238 1.00 0.42 H new ATOM 0 HA3 GLY A 68 3.687 -5.098 11.104 1.00 0.42 H new ATOM 1014 N TYR A 69 1.468 -5.604 8.723 1.00 0.43 N ATOM 1015 CA TYR A 69 0.052 -5.581 8.402 1.00 0.47 C ATOM 1016 C TYR A 69 -0.172 -6.491 7.221 1.00 0.44 C ATOM 1017 O TYR A 69 0.765 -6.913 6.552 1.00 0.39 O ATOM 1018 CB TYR A 69 -0.409 -4.157 8.086 1.00 0.48 C ATOM 1019 CG TYR A 69 -0.083 -3.142 9.161 1.00 0.53 C ATOM 1020 CD1 TYR A 69 1.210 -2.596 9.208 1.00 1.75 C ATOM 1021 CD2 TYR A 69 -1.091 -2.616 9.987 1.00 1.60 C ATOM 1022 CE1 TYR A 69 1.456 -1.426 9.935 1.00 1.94 C ATOM 1023 CE2 TYR A 69 -0.838 -1.456 10.739 1.00 1.65 C ATOM 1024 CZ TYR A 69 0.422 -0.836 10.678 1.00 1.08 C ATOM 1025 OH TYR A 69 0.579 0.439 11.132 1.00 1.59 O ATOM 0 H TYR A 69 2.077 -5.619 7.905 1.00 0.43 H new ATOM 0 HA TYR A 69 -0.531 -5.927 9.256 1.00 0.47 H new ATOM 0 HB2 TYR A 69 0.051 -3.838 7.151 1.00 0.48 H new ATOM 0 HB3 TYR A 69 -1.487 -4.164 7.925 1.00 0.48 H new ATOM 0 HD1 TYR A 69 2.018 -3.081 8.681 1.00 1.75 H new ATOM 0 HD2 TYR A 69 -2.055 -3.100 10.044 1.00 1.60 H new ATOM 0 HE1 TYR A 69 2.439 -0.978 9.924 1.00 1.94 H new ATOM 0 HE2 TYR A 69 -1.613 -1.040 11.365 1.00 1.65 H new ATOM 0 HH TYR A 69 -0.221 0.710 11.629 1.00 1.59 H new ATOM 1035 N HIS A 70 -1.441 -6.791 6.998 1.00 0.52 N ATOM 1036 CA HIS A 70 -1.889 -7.746 6.023 1.00 0.50 C ATOM 1037 C HIS A 70 -2.816 -6.958 5.109 1.00 0.40 C ATOM 1038 O HIS A 70 -3.770 -6.334 5.576 1.00 0.47 O ATOM 1039 CB HIS A 70 -2.537 -8.901 6.808 1.00 0.96 C ATOM 1040 CG HIS A 70 -3.532 -9.762 6.080 1.00 1.29 C ATOM 1041 ND1 HIS A 70 -3.559 -11.139 6.088 1.00 2.57 N ATOM 1042 CD2 HIS A 70 -4.775 -9.339 5.705 1.00 2.17 C ATOM 1043 CE1 HIS A 70 -4.784 -11.524 5.686 1.00 3.33 C ATOM 1044 NE2 HIS A 70 -5.565 -10.460 5.443 1.00 3.06 N ATOM 0 H HIS A 70 -2.206 -6.356 7.513 1.00 0.52 H new ATOM 0 HA HIS A 70 -1.125 -8.206 5.397 1.00 0.50 H new ATOM 0 HB2 HIS A 70 -1.740 -9.546 7.177 1.00 0.96 H new ATOM 0 HB3 HIS A 70 -3.034 -8.478 7.681 1.00 0.96 H new ATOM 0 HD2 HIS A 70 -5.094 -8.310 5.625 1.00 2.17 H new ATOM 0 HE1 HIS A 70 -5.097 -12.552 5.574 1.00 3.33 H new ATOM 0 HE2 HIS A 70 -6.536 -10.469 5.131 1.00 3.06 H new ATOM 1052 N VAL A 71 -2.488 -6.940 3.820 1.00 0.35 N ATOM 1053 CA VAL A 71 -3.330 -6.350 2.787 1.00 0.30 C ATOM 1054 C VAL A 71 -4.092 -7.461 2.065 1.00 0.33 C ATOM 1055 O VAL A 71 -3.532 -8.536 1.854 1.00 0.40 O ATOM 1056 CB VAL A 71 -2.476 -5.483 1.850 1.00 0.31 C ATOM 1057 CG1 VAL A 71 -1.520 -6.289 0.963 1.00 0.43 C ATOM 1058 CG2 VAL A 71 -3.364 -4.602 0.978 1.00 0.36 C ATOM 0 H VAL A 71 -1.621 -7.339 3.461 1.00 0.35 H new ATOM 0 HA VAL A 71 -4.075 -5.685 3.225 1.00 0.30 H new ATOM 0 HB VAL A 71 -1.856 -4.866 2.501 1.00 0.31 H new ATOM 0 HG11 VAL A 71 -0.951 -5.609 0.329 1.00 0.43 H new ATOM 0 HG12 VAL A 71 -0.835 -6.859 1.591 1.00 0.43 H new ATOM 0 HG13 VAL A 71 -2.094 -6.973 0.338 1.00 0.43 H new ATOM 0 HG21 VAL A 71 -2.741 -3.995 0.321 1.00 0.36 H new ATOM 0 HG22 VAL A 71 -4.021 -5.230 0.377 1.00 0.36 H new ATOM 0 HG23 VAL A 71 -3.965 -3.950 1.612 1.00 0.36 H new ATOM 1068 N VAL A 72 -5.354 -7.218 1.692 1.00 0.34 N ATOM 1069 CA VAL A 72 -6.125 -8.149 0.879 1.00 0.39 C ATOM 1070 C VAL A 72 -6.195 -7.607 -0.544 1.00 0.49 C ATOM 1071 O VAL A 72 -6.153 -6.396 -0.729 1.00 0.87 O ATOM 1072 CB VAL A 72 -7.532 -8.361 1.459 1.00 0.51 C ATOM 1073 CG1 VAL A 72 -7.465 -8.890 2.891 1.00 1.03 C ATOM 1074 CG2 VAL A 72 -8.395 -7.100 1.477 1.00 1.02 C ATOM 0 H VAL A 72 -5.863 -6.372 1.947 1.00 0.34 H new ATOM 0 HA VAL A 72 -5.634 -9.122 0.877 1.00 0.39 H new ATOM 0 HB VAL A 72 -7.995 -9.085 0.789 1.00 0.51 H new ATOM 0 HG11 VAL A 72 -8.476 -9.030 3.275 1.00 1.03 H new ATOM 0 HG12 VAL A 72 -6.937 -9.844 2.902 1.00 1.03 H new ATOM 0 HG13 VAL A 72 -6.934 -8.174 3.519 1.00 1.03 H new ATOM 0 HG21 VAL A 72 -9.372 -7.334 1.901 1.00 1.02 H new ATOM 0 HG22 VAL A 72 -7.910 -6.336 2.084 1.00 1.02 H new ATOM 0 HG23 VAL A 72 -8.520 -6.730 0.459 1.00 1.02 H new