USER MOD reduce.3.24.130724 H: found=0, std=0, add=485, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 486 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 37 GLN : amide:sc= 0.331 K(o=1.1,f=-0.58) USER MOD Set 1.2: A 43 THR OG1 : rot -101:sc= 0.721 USER MOD Single : A 6 MET CE :methyl 172:sc= 0 (180deg=-0.073) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -0.266 K(o=-0.27,f=-3.2!) USER MOD Single : A 26 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00794) USER MOD Single : A 27 MET CE :methyl 180:sc= -0.143 (180deg=-0.143) USER MOD Single : A 31 SER OG : rot 180:sc= 0.767 USER MOD Single : A 32 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0.291 USER MOD Single : A 41 SER OG : rot -119:sc= 1.56 USER MOD Single : A 46 ASN : amide:sc= -0.0156 K(o=-0.016,f=-2.2!) USER MOD Single : A 49 ASN : amide:sc= -0.608 K(o=-0.61,f=-1.3!) USER MOD Single : A 54 SER OG : rot -76:sc= 0.956 USER MOD Single : A 55 LYS NZ :NH3+ -162:sc= 3.24 (180deg=2.55) USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 CYS SG : rot 67:sc= 1.45 USER MOD Single : A 60 SER OG : rot 102:sc= 1.4 USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 81 N MET A 6 6.162 -0.316 5.638 1.00 2.27 N ATOM 82 CA MET A 6 5.973 -0.109 4.196 1.00 1.52 C ATOM 83 C MET A 6 5.053 1.085 3.913 1.00 1.14 C ATOM 84 O MET A 6 5.219 1.795 2.918 1.00 0.82 O ATOM 85 CB MET A 6 5.407 -1.390 3.565 1.00 1.58 C ATOM 86 CG MET A 6 5.499 -1.409 2.032 1.00 1.88 C ATOM 87 SD MET A 6 7.140 -1.651 1.295 1.00 2.51 S ATOM 88 CE MET A 6 7.574 -3.322 1.832 1.00 2.06 C ATOM 0 HA MET A 6 6.942 0.117 3.750 1.00 1.52 H new ATOM 0 HB2 MET A 6 5.944 -2.250 3.964 1.00 1.58 H new ATOM 0 HB3 MET A 6 4.364 -1.501 3.860 1.00 1.58 H new ATOM 0 HG2 MET A 6 4.845 -2.201 1.665 1.00 1.88 H new ATOM 0 HG3 MET A 6 5.098 -0.466 1.659 1.00 1.88 H new ATOM 0 HE1 MET A 6 8.488 -3.639 1.331 1.00 2.06 H new ATOM 0 HE2 MET A 6 7.730 -3.328 2.911 1.00 2.06 H new ATOM 0 HE3 MET A 6 6.765 -4.007 1.579 1.00 2.06 H new ATOM 98 N GLY A 7 4.103 1.301 4.827 1.00 1.52 N ATOM 99 CA GLY A 7 3.341 2.510 5.045 1.00 1.41 C ATOM 100 C GLY A 7 3.978 3.793 4.545 1.00 1.02 C ATOM 101 O GLY A 7 3.285 4.624 3.981 1.00 1.03 O ATOM 0 H GLY A 7 3.833 0.567 5.482 1.00 1.52 H new ATOM 0 HA2 GLY A 7 2.370 2.397 4.562 1.00 1.41 H new ATOM 0 HA3 GLY A 7 3.155 2.612 6.114 1.00 1.41 H new ATOM 105 N GLU A 8 5.272 4.010 4.769 1.00 0.96 N ATOM 106 CA GLU A 8 5.944 5.184 4.219 1.00 0.93 C ATOM 107 C GLU A 8 5.757 5.300 2.700 1.00 0.73 C ATOM 108 O GLU A 8 5.271 6.319 2.206 1.00 0.76 O ATOM 109 CB GLU A 8 7.431 5.207 4.606 1.00 1.37 C ATOM 110 CG GLU A 8 8.075 3.806 4.661 1.00 2.92 C ATOM 111 CD GLU A 8 9.482 3.725 4.103 1.00 4.28 C ATOM 112 OE1 GLU A 8 9.834 4.588 3.277 1.00 4.78 O ATOM 113 OE2 GLU A 8 10.151 2.712 4.403 1.00 5.53 O ATOM 0 H GLU A 8 5.870 3.396 5.321 1.00 0.96 H new ATOM 0 HA GLU A 8 5.471 6.060 4.662 1.00 0.93 H new ATOM 0 HB2 GLU A 8 7.976 5.820 3.888 1.00 1.37 H new ATOM 0 HB3 GLU A 8 7.537 5.685 5.580 1.00 1.37 H new ATOM 0 HG2 GLU A 8 8.092 3.471 5.698 1.00 2.92 H new ATOM 0 HG3 GLU A 8 7.442 3.110 4.111 1.00 2.92 H new ATOM 120 N ARG A 9 6.105 4.252 1.956 1.00 0.74 N ATOM 121 CA ARG A 9 5.990 4.259 0.506 1.00 0.82 C ATOM 122 C ARG A 9 4.518 4.306 0.100 1.00 0.76 C ATOM 123 O ARG A 9 4.154 5.017 -0.840 1.00 0.88 O ATOM 124 CB ARG A 9 6.720 3.048 -0.086 1.00 1.14 C ATOM 125 CG ARG A 9 8.233 3.294 -0.043 1.00 1.50 C ATOM 126 CD ARG A 9 9.033 2.077 -0.519 1.00 1.54 C ATOM 127 NE ARG A 9 9.051 0.998 0.479 1.00 1.86 N ATOM 128 CZ ARG A 9 9.714 1.025 1.649 1.00 3.03 C ATOM 129 NH1 ARG A 9 10.595 1.985 1.937 1.00 3.53 N ATOM 130 NH2 ARG A 9 9.482 0.073 2.553 1.00 4.38 N ATOM 0 H ARG A 9 6.472 3.382 2.341 1.00 0.74 H new ATOM 0 HA ARG A 9 6.467 5.152 0.103 1.00 0.82 H new ATOM 0 HB2 ARG A 9 6.471 2.148 0.477 1.00 1.14 H new ATOM 0 HB3 ARG A 9 6.397 2.881 -1.113 1.00 1.14 H new ATOM 0 HG2 ARG A 9 8.477 4.153 -0.667 1.00 1.50 H new ATOM 0 HG3 ARG A 9 8.529 3.545 0.975 1.00 1.50 H new ATOM 0 HD2 ARG A 9 8.603 1.703 -1.448 1.00 1.54 H new ATOM 0 HD3 ARG A 9 10.056 2.381 -0.741 1.00 1.54 H new ATOM 0 HE ARG A 9 8.515 0.157 0.266 1.00 1.86 H new ATOM 0 HH11 ARG A 9 10.781 2.726 1.261 1.00 3.53 H new ATOM 0 HH12 ARG A 9 11.082 1.978 2.833 1.00 3.53 H new ATOM 0 HH21 ARG A 9 8.808 -0.666 2.354 1.00 4.38 H new ATOM 0 HH22 ARG A 9 9.979 0.083 3.444 1.00 4.38 H new ATOM 144 N ILE A 10 3.660 3.577 0.826 1.00 0.71 N ATOM 145 CA ILE A 10 2.223 3.632 0.574 1.00 0.79 C ATOM 146 C ILE A 10 1.761 5.085 0.697 1.00 0.79 C ATOM 147 O ILE A 10 1.080 5.591 -0.182 1.00 0.88 O ATOM 148 CB ILE A 10 1.421 2.734 1.536 1.00 0.97 C ATOM 149 CG1 ILE A 10 1.967 1.302 1.672 1.00 1.09 C ATOM 150 CG2 ILE A 10 -0.078 2.708 1.168 1.00 1.05 C ATOM 151 CD1 ILE A 10 2.471 0.670 0.371 1.00 1.96 C ATOM 0 H ILE A 10 3.936 2.951 1.582 1.00 0.71 H new ATOM 0 HA ILE A 10 2.038 3.254 -0.431 1.00 0.79 H new ATOM 0 HB ILE A 10 1.542 3.196 2.516 1.00 0.97 H new ATOM 0 HG12 ILE A 10 2.784 1.309 2.394 1.00 1.09 H new ATOM 0 HG13 ILE A 10 1.182 0.669 2.085 1.00 1.09 H new ATOM 0 HG21 ILE A 10 -0.613 2.065 1.867 1.00 1.05 H new ATOM 0 HG22 ILE A 10 -0.483 3.718 1.221 1.00 1.05 H new ATOM 0 HG23 ILE A 10 -0.197 2.322 0.156 1.00 1.05 H new ATOM 0 HD11 ILE A 10 2.835 -0.338 0.573 1.00 1.96 H new ATOM 0 HD12 ILE A 10 1.655 0.624 -0.351 1.00 1.96 H new ATOM 0 HD13 ILE A 10 3.282 1.274 -0.036 1.00 1.96 H new ATOM 163 N ARG A 11 2.119 5.753 1.789 1.00 0.78 N ATOM 164 CA ARG A 11 1.741 7.117 2.117 1.00 0.88 C ATOM 165 C ARG A 11 2.238 8.063 1.033 1.00 0.85 C ATOM 166 O ARG A 11 1.466 8.871 0.521 1.00 0.97 O ATOM 167 CB ARG A 11 2.302 7.387 3.516 1.00 0.93 C ATOM 168 CG ARG A 11 1.981 8.730 4.170 1.00 1.25 C ATOM 169 CD ARG A 11 2.067 8.584 5.701 1.00 1.55 C ATOM 170 NE ARG A 11 3.218 7.758 6.142 1.00 2.55 N ATOM 171 CZ ARG A 11 3.153 6.586 6.809 1.00 3.08 C ATOM 172 NH1 ARG A 11 1.992 5.988 7.059 1.00 3.15 N ATOM 173 NH2 ARG A 11 4.254 5.974 7.258 1.00 4.60 N ATOM 0 H ARG A 11 2.712 5.332 2.505 1.00 0.78 H new ATOM 0 HA ARG A 11 0.663 7.276 2.144 1.00 0.88 H new ATOM 0 HB2 ARG A 11 1.943 6.599 4.178 1.00 0.93 H new ATOM 0 HB3 ARG A 11 3.387 7.291 3.465 1.00 0.93 H new ATOM 0 HG2 ARG A 11 2.681 9.492 3.826 1.00 1.25 H new ATOM 0 HG3 ARG A 11 0.983 9.060 3.880 1.00 1.25 H new ATOM 0 HD2 ARG A 11 2.144 9.574 6.151 1.00 1.55 H new ATOM 0 HD3 ARG A 11 1.144 8.137 6.070 1.00 1.55 H new ATOM 0 HE ARG A 11 4.149 8.110 5.920 1.00 2.55 H new ATOM 0 HH11 ARG A 11 1.120 6.415 6.745 1.00 3.15 H new ATOM 0 HH12 ARG A 11 1.973 5.103 7.565 1.00 3.15 H new ATOM 0 HH21 ARG A 11 5.171 6.392 7.099 1.00 4.60 H new ATOM 0 HH22 ARG A 11 4.177 5.089 7.759 1.00 4.60 H new ATOM 187 N ALA A 12 3.509 7.931 0.654 1.00 0.76 N ATOM 188 CA ALA A 12 4.103 8.696 -0.434 1.00 0.81 C ATOM 189 C ALA A 12 3.279 8.579 -1.724 1.00 0.76 C ATOM 190 O ALA A 12 2.792 9.582 -2.252 1.00 0.86 O ATOM 191 CB ALA A 12 5.555 8.259 -0.648 1.00 0.86 C ATOM 0 H ALA A 12 4.158 7.283 1.100 1.00 0.76 H new ATOM 0 HA ALA A 12 4.099 9.750 -0.157 1.00 0.81 H new ATOM 0 HB1 ALA A 12 5.992 8.836 -1.463 1.00 0.86 H new ATOM 0 HB2 ALA A 12 6.125 8.431 0.265 1.00 0.86 H new ATOM 0 HB3 ALA A 12 5.583 7.198 -0.898 1.00 0.86 H new ATOM 197 N ARG A 13 3.113 7.363 -2.248 1.00 0.67 N ATOM 198 CA ARG A 13 2.437 7.197 -3.530 1.00 0.72 C ATOM 199 C ARG A 13 0.945 7.529 -3.414 1.00 0.72 C ATOM 200 O ARG A 13 0.380 8.201 -4.276 1.00 0.82 O ATOM 201 CB ARG A 13 2.705 5.796 -4.089 1.00 0.82 C ATOM 202 CG ARG A 13 2.131 5.645 -5.508 1.00 1.77 C ATOM 203 CD ARG A 13 3.054 4.787 -6.382 1.00 1.57 C ATOM 204 NE ARG A 13 4.234 5.565 -6.788 1.00 1.36 N ATOM 205 CZ ARG A 13 5.323 5.089 -7.413 1.00 2.41 C ATOM 206 NH1 ARG A 13 5.458 3.782 -7.651 1.00 3.01 N ATOM 207 NH2 ARG A 13 6.286 5.933 -7.796 1.00 3.70 N ATOM 0 H ARG A 13 3.431 6.497 -1.813 1.00 0.67 H new ATOM 0 HA ARG A 13 2.845 7.908 -4.248 1.00 0.72 H new ATOM 0 HB2 ARG A 13 3.778 5.607 -4.106 1.00 0.82 H new ATOM 0 HB3 ARG A 13 2.260 5.048 -3.432 1.00 0.82 H new ATOM 0 HG2 ARG A 13 1.142 5.188 -5.458 1.00 1.77 H new ATOM 0 HG3 ARG A 13 2.005 6.629 -5.961 1.00 1.77 H new ATOM 0 HD2 ARG A 13 3.366 3.899 -5.832 1.00 1.57 H new ATOM 0 HD3 ARG A 13 2.515 4.442 -7.264 1.00 1.57 H new ATOM 0 HE ARG A 13 4.224 6.562 -6.574 1.00 1.36 H new ATOM 0 HH11 ARG A 13 4.729 3.132 -7.357 1.00 3.01 H new ATOM 0 HH12 ARG A 13 6.290 3.434 -8.127 1.00 3.01 H new ATOM 0 HH21 ARG A 13 6.191 6.932 -7.613 1.00 3.70 H new ATOM 0 HH22 ARG A 13 7.116 5.578 -8.271 1.00 3.70 H new ATOM 221 N ARG A 14 0.307 7.082 -2.334 1.00 0.68 N ATOM 222 CA ARG A 14 -1.097 7.334 -2.060 1.00 0.70 C ATOM 223 C ARG A 14 -1.378 8.833 -2.026 1.00 0.74 C ATOM 224 O ARG A 14 -2.344 9.271 -2.646 1.00 0.79 O ATOM 225 CB ARG A 14 -1.509 6.667 -0.743 1.00 0.73 C ATOM 226 CG ARG A 14 -3.010 6.801 -0.488 1.00 0.84 C ATOM 227 CD ARG A 14 -3.433 6.127 0.817 1.00 0.89 C ATOM 228 NE ARG A 14 -2.910 6.833 1.992 1.00 1.49 N ATOM 229 CZ ARG A 14 -1.930 6.425 2.804 1.00 2.11 C ATOM 230 NH1 ARG A 14 -1.118 5.457 2.396 1.00 3.26 N ATOM 231 NH2 ARG A 14 -1.792 6.994 4.001 1.00 3.04 N ATOM 0 H ARG A 14 0.765 6.524 -1.614 1.00 0.68 H new ATOM 0 HA ARG A 14 -1.692 6.900 -2.863 1.00 0.70 H new ATOM 0 HB2 ARG A 14 -1.237 5.612 -0.769 1.00 0.73 H new ATOM 0 HB3 ARG A 14 -0.958 7.119 0.082 1.00 0.73 H new ATOM 0 HG2 ARG A 14 -3.279 7.857 -0.454 1.00 0.84 H new ATOM 0 HG3 ARG A 14 -3.560 6.359 -1.319 1.00 0.84 H new ATOM 0 HD2 ARG A 14 -4.521 6.090 0.870 1.00 0.89 H new ATOM 0 HD3 ARG A 14 -3.078 5.096 0.825 1.00 0.89 H new ATOM 0 HE ARG A 14 -3.340 7.731 2.213 1.00 1.49 H new ATOM 0 HH11 ARG A 14 -1.247 5.037 1.476 1.00 3.26 H new ATOM 0 HH12 ARG A 14 -0.365 5.133 3.003 1.00 3.26 H new ATOM 0 HH21 ARG A 14 -2.431 7.734 4.291 1.00 3.04 H new ATOM 0 HH22 ARG A 14 -1.047 6.689 4.628 1.00 3.04 H new ATOM 245 N LYS A 15 -0.568 9.619 -1.303 1.00 0.76 N ATOM 246 CA LYS A 15 -0.786 11.059 -1.239 1.00 0.84 C ATOM 247 C LYS A 15 -0.534 11.694 -2.605 1.00 0.87 C ATOM 248 O LYS A 15 -1.295 12.564 -3.021 1.00 0.97 O ATOM 249 CB LYS A 15 -0.002 11.727 -0.096 1.00 0.96 C ATOM 250 CG LYS A 15 1.486 11.990 -0.360 1.00 1.77 C ATOM 251 CD LYS A 15 2.163 12.587 0.881 1.00 2.16 C ATOM 252 CE LYS A 15 3.624 12.949 0.569 1.00 3.65 C ATOM 253 NZ LYS A 15 4.348 13.451 1.756 1.00 4.63 N ATOM 0 H LYS A 15 0.230 9.283 -0.764 1.00 0.76 H new ATOM 0 HA LYS A 15 -1.833 11.234 -0.991 1.00 0.84 H new ATOM 0 HB2 LYS A 15 -0.482 12.677 0.139 1.00 0.96 H new ATOM 0 HB3 LYS A 15 -0.087 11.099 0.791 1.00 0.96 H new ATOM 0 HG2 LYS A 15 1.981 11.059 -0.637 1.00 1.77 H new ATOM 0 HG3 LYS A 15 1.595 12.672 -1.203 1.00 1.77 H new ATOM 0 HD2 LYS A 15 1.622 13.476 1.206 1.00 2.16 H new ATOM 0 HD3 LYS A 15 2.126 11.872 1.703 1.00 2.16 H new ATOM 0 HE2 LYS A 15 4.137 12.070 0.179 1.00 3.65 H new ATOM 0 HE3 LYS A 15 3.648 13.706 -0.215 1.00 3.65 H new ATOM 0 HZ1 LYS A 15 5.328 13.681 1.494 1.00 4.63 H new ATOM 0 HZ2 LYS A 15 3.876 14.305 2.115 1.00 4.63 H new ATOM 0 HZ3 LYS A 15 4.350 12.720 2.496 1.00 4.63 H new ATOM 267 N LYS A 16 0.509 11.246 -3.315 1.00 0.89 N ATOM 268 CA LYS A 16 0.775 11.720 -4.670 1.00 0.96 C ATOM 269 C LYS A 16 -0.452 11.516 -5.569 1.00 0.87 C ATOM 270 O LYS A 16 -0.860 12.439 -6.271 1.00 0.93 O ATOM 271 CB LYS A 16 2.034 11.047 -5.248 1.00 1.10 C ATOM 272 CG LYS A 16 2.373 11.473 -6.688 1.00 1.61 C ATOM 273 CD LYS A 16 2.560 12.994 -6.835 1.00 3.23 C ATOM 274 CE LYS A 16 2.919 13.422 -8.267 1.00 4.33 C ATOM 275 NZ LYS A 16 4.258 12.963 -8.692 1.00 4.57 N ATOM 0 H LYS A 16 1.178 10.558 -2.971 1.00 0.89 H new ATOM 0 HA LYS A 16 0.972 12.791 -4.631 1.00 0.96 H new ATOM 0 HB2 LYS A 16 2.883 11.276 -4.604 1.00 1.10 H new ATOM 0 HB3 LYS A 16 1.898 9.966 -5.223 1.00 1.10 H new ATOM 0 HG2 LYS A 16 3.285 10.968 -7.006 1.00 1.61 H new ATOM 0 HG3 LYS A 16 1.577 11.144 -7.356 1.00 1.61 H new ATOM 0 HD2 LYS A 16 1.643 13.498 -6.531 1.00 3.23 H new ATOM 0 HD3 LYS A 16 3.346 13.325 -6.156 1.00 3.23 H new ATOM 0 HE2 LYS A 16 2.171 13.028 -8.955 1.00 4.33 H new ATOM 0 HE3 LYS A 16 2.875 14.509 -8.336 1.00 4.33 H new ATOM 0 HZ1 LYS A 16 4.442 13.282 -9.665 1.00 4.57 H new ATOM 0 HZ2 LYS A 16 4.979 13.359 -8.056 1.00 4.57 H new ATOM 0 HZ3 LYS A 16 4.297 11.924 -8.655 1.00 4.57 H new ATOM 289 N LEU A 17 -1.031 10.312 -5.556 1.00 0.81 N ATOM 290 CA LEU A 17 -2.215 9.987 -6.348 1.00 0.83 C ATOM 291 C LEU A 17 -3.497 10.552 -5.717 1.00 0.78 C ATOM 292 O LEU A 17 -4.512 10.678 -6.396 1.00 0.88 O ATOM 293 CB LEU A 17 -2.308 8.467 -6.541 1.00 0.91 C ATOM 294 CG LEU A 17 -1.136 7.870 -7.344 1.00 1.03 C ATOM 295 CD1 LEU A 17 -1.225 6.341 -7.325 1.00 1.12 C ATOM 296 CD2 LEU A 17 -1.139 8.329 -8.808 1.00 1.26 C ATOM 0 H LEU A 17 -0.688 9.534 -4.993 1.00 0.81 H new ATOM 0 HA LEU A 17 -2.115 10.460 -7.325 1.00 0.83 H new ATOM 0 HB2 LEU A 17 -2.348 7.988 -5.563 1.00 0.91 H new ATOM 0 HB3 LEU A 17 -3.243 8.231 -7.050 1.00 0.91 H new ATOM 0 HG LEU A 17 -0.217 8.219 -6.873 1.00 1.03 H new ATOM 0 HD11 LEU A 17 -0.395 5.921 -7.894 1.00 1.12 H new ATOM 0 HD12 LEU A 17 -1.176 5.986 -6.295 1.00 1.12 H new ATOM 0 HD13 LEU A 17 -2.168 6.026 -7.773 1.00 1.12 H new ATOM 0 HD21 LEU A 17 -0.294 7.881 -9.331 1.00 1.26 H new ATOM 0 HD22 LEU A 17 -2.068 8.017 -9.285 1.00 1.26 H new ATOM 0 HD23 LEU A 17 -1.057 9.415 -8.849 1.00 1.26 H new ATOM 308 N LYS A 18 -3.448 10.897 -4.427 1.00 0.74 N ATOM 309 CA LYS A 18 -4.517 11.484 -3.630 1.00 0.76 C ATOM 310 C LYS A 18 -5.650 10.477 -3.393 1.00 0.78 C ATOM 311 O LYS A 18 -6.827 10.842 -3.395 1.00 0.86 O ATOM 312 CB LYS A 18 -5.004 12.815 -4.235 1.00 0.87 C ATOM 313 CG LYS A 18 -3.851 13.812 -4.445 1.00 1.01 C ATOM 314 CD LYS A 18 -4.263 15.020 -5.296 1.00 1.58 C ATOM 315 CE LYS A 18 -5.360 15.866 -4.632 1.00 2.81 C ATOM 316 NZ LYS A 18 -5.680 17.073 -5.422 1.00 4.25 N ATOM 0 H LYS A 18 -2.599 10.762 -3.878 1.00 0.74 H new ATOM 0 HA LYS A 18 -4.115 11.729 -2.647 1.00 0.76 H new ATOM 0 HB2 LYS A 18 -5.493 12.621 -5.190 1.00 0.87 H new ATOM 0 HB3 LYS A 18 -5.752 13.259 -3.578 1.00 0.87 H new ATOM 0 HG2 LYS A 18 -3.495 14.160 -3.475 1.00 1.01 H new ATOM 0 HG3 LYS A 18 -3.017 13.301 -4.926 1.00 1.01 H new ATOM 0 HD2 LYS A 18 -3.389 15.645 -5.480 1.00 1.58 H new ATOM 0 HD3 LYS A 18 -4.616 14.672 -6.267 1.00 1.58 H new ATOM 0 HE2 LYS A 18 -6.260 15.263 -4.510 1.00 2.81 H new ATOM 0 HE3 LYS A 18 -5.037 16.161 -3.634 1.00 2.81 H new ATOM 0 HZ1 LYS A 18 -6.424 17.616 -4.940 1.00 4.25 H new ATOM 0 HZ2 LYS A 18 -4.828 17.662 -5.517 1.00 4.25 H new ATOM 0 HZ3 LYS A 18 -6.013 16.792 -6.366 1.00 4.25 H new ATOM 330 N ILE A 19 -5.300 9.207 -3.163 1.00 0.77 N ATOM 331 CA ILE A 19 -6.283 8.137 -2.998 1.00 0.82 C ATOM 332 C ILE A 19 -6.687 8.039 -1.519 1.00 0.83 C ATOM 333 O ILE A 19 -5.842 8.124 -0.630 1.00 0.82 O ATOM 334 CB ILE A 19 -5.746 6.804 -3.555 1.00 0.81 C ATOM 335 CG1 ILE A 19 -5.372 6.932 -5.042 1.00 0.89 C ATOM 336 CG2 ILE A 19 -6.799 5.694 -3.401 1.00 1.00 C ATOM 337 CD1 ILE A 19 -4.398 5.832 -5.478 1.00 0.99 C ATOM 0 H ILE A 19 -4.332 8.895 -3.087 1.00 0.77 H new ATOM 0 HA ILE A 19 -7.178 8.370 -3.575 1.00 0.82 H new ATOM 0 HB ILE A 19 -4.853 6.548 -2.984 1.00 0.81 H new ATOM 0 HG12 ILE A 19 -6.275 6.880 -5.650 1.00 0.89 H new ATOM 0 HG13 ILE A 19 -4.922 7.909 -5.221 1.00 0.89 H new ATOM 0 HG21 ILE A 19 -6.404 4.760 -3.799 1.00 1.00 H new ATOM 0 HG22 ILE A 19 -7.040 5.565 -2.346 1.00 1.00 H new ATOM 0 HG23 ILE A 19 -7.700 5.969 -3.949 1.00 1.00 H new ATOM 0 HD11 ILE A 19 -4.158 5.956 -6.534 1.00 0.99 H new ATOM 0 HD12 ILE A 19 -3.484 5.900 -4.888 1.00 0.99 H new ATOM 0 HD13 ILE A 19 -4.858 4.856 -5.323 1.00 0.99 H new ATOM 349 N ARG A 20 -7.984 7.862 -1.247 1.00 0.93 N ATOM 350 CA ARG A 20 -8.515 7.764 0.108 1.00 0.99 C ATOM 351 C ARG A 20 -8.250 6.360 0.666 1.00 0.88 C ATOM 352 O ARG A 20 -8.469 5.372 -0.030 1.00 0.80 O ATOM 353 CB ARG A 20 -10.021 8.073 0.104 1.00 1.18 C ATOM 354 CG ARG A 20 -10.364 9.558 -0.113 1.00 1.58 C ATOM 355 CD ARG A 20 -10.057 10.081 -1.527 1.00 2.76 C ATOM 356 NE ARG A 20 -10.598 11.435 -1.740 1.00 3.67 N ATOM 357 CZ ARG A 20 -11.873 11.734 -2.044 1.00 4.12 C ATOM 358 NH1 ARG A 20 -12.783 10.759 -2.141 1.00 4.06 N ATOM 359 NH2 ARG A 20 -12.232 13.007 -2.246 1.00 5.50 N ATOM 0 H ARG A 20 -8.698 7.783 -1.971 1.00 0.93 H new ATOM 0 HA ARG A 20 -8.016 8.493 0.747 1.00 0.99 H new ATOM 0 HB2 ARG A 20 -10.498 7.484 -0.679 1.00 1.18 H new ATOM 0 HB3 ARG A 20 -10.449 7.749 1.053 1.00 1.18 H new ATOM 0 HG2 ARG A 20 -11.424 9.708 0.094 1.00 1.58 H new ATOM 0 HG3 ARG A 20 -9.810 10.156 0.611 1.00 1.58 H new ATOM 0 HD2 ARG A 20 -8.978 10.092 -1.684 1.00 2.76 H new ATOM 0 HD3 ARG A 20 -10.480 9.400 -2.266 1.00 2.76 H new ATOM 0 HE ARG A 20 -9.947 12.215 -1.649 1.00 3.67 H new ATOM 0 HH11 ARG A 20 -12.510 9.789 -1.984 1.00 4.06 H new ATOM 0 HH12 ARG A 20 -13.750 10.985 -2.372 1.00 4.06 H new ATOM 0 HH21 ARG A 20 -11.538 13.751 -2.169 1.00 5.50 H new ATOM 0 HH22 ARG A 20 -13.199 13.234 -2.477 1.00 5.50 H new ATOM 373 N GLN A 21 -7.793 6.259 1.919 1.00 0.91 N ATOM 374 CA GLN A 21 -7.329 5.005 2.510 1.00 0.87 C ATOM 375 C GLN A 21 -8.381 3.896 2.502 1.00 0.66 C ATOM 376 O GLN A 21 -8.063 2.766 2.149 1.00 0.62 O ATOM 377 CB GLN A 21 -6.798 5.240 3.929 1.00 1.09 C ATOM 378 CG GLN A 21 -5.415 5.893 3.836 1.00 1.51 C ATOM 379 CD GLN A 21 -4.786 6.243 5.179 1.00 1.64 C ATOM 380 OE1 GLN A 21 -4.117 7.269 5.280 1.00 3.07 O ATOM 381 NE2 GLN A 21 -4.940 5.393 6.191 1.00 1.10 N ATOM 0 H GLN A 21 -7.735 7.054 2.555 1.00 0.91 H new ATOM 0 HA GLN A 21 -6.517 4.653 1.874 1.00 0.87 H new ATOM 0 HB2 GLN A 21 -7.481 5.881 4.487 1.00 1.09 H new ATOM 0 HB3 GLN A 21 -6.734 4.296 4.469 1.00 1.09 H new ATOM 0 HG2 GLN A 21 -4.745 5.220 3.301 1.00 1.51 H new ATOM 0 HG3 GLN A 21 -5.496 6.802 3.240 1.00 1.51 H new ATOM 0 HE21 GLN A 21 -5.503 4.551 6.069 1.00 1.10 H new ATOM 0 HE22 GLN A 21 -4.495 5.583 7.089 1.00 1.10 H new ATOM 390 N ALA A 22 -9.622 4.186 2.892 1.00 0.60 N ATOM 391 CA ALA A 22 -10.654 3.155 2.938 1.00 0.61 C ATOM 392 C ALA A 22 -10.918 2.586 1.539 1.00 0.56 C ATOM 393 O ALA A 22 -10.964 1.370 1.342 1.00 0.74 O ATOM 394 CB ALA A 22 -11.925 3.717 3.578 1.00 0.75 C ATOM 0 H ALA A 22 -9.933 5.115 3.177 1.00 0.60 H new ATOM 0 HA ALA A 22 -10.306 2.328 3.557 1.00 0.61 H new ATOM 0 HB1 ALA A 22 -12.690 2.942 3.609 1.00 0.75 H new ATOM 0 HB2 ALA A 22 -11.705 4.050 4.592 1.00 0.75 H new ATOM 0 HB3 ALA A 22 -12.286 4.560 2.990 1.00 0.75 H new ATOM 400 N ALA A 23 -11.066 3.484 0.560 1.00 0.62 N ATOM 401 CA ALA A 23 -11.236 3.107 -0.836 1.00 0.72 C ATOM 402 C ALA A 23 -10.038 2.277 -1.293 1.00 0.60 C ATOM 403 O ALA A 23 -10.208 1.199 -1.863 1.00 0.61 O ATOM 404 CB ALA A 23 -11.413 4.357 -1.702 1.00 0.90 C ATOM 0 H ALA A 23 -11.071 4.492 0.719 1.00 0.62 H new ATOM 0 HA ALA A 23 -12.134 2.499 -0.943 1.00 0.72 H new ATOM 0 HB1 ALA A 23 -11.539 4.063 -2.744 1.00 0.90 H new ATOM 0 HB2 ALA A 23 -12.294 4.907 -1.371 1.00 0.90 H new ATOM 0 HB3 ALA A 23 -10.532 4.992 -1.608 1.00 0.90 H new ATOM 410 N LEU A 24 -8.826 2.764 -1.009 1.00 0.58 N ATOM 411 CA LEU A 24 -7.607 2.043 -1.325 1.00 0.57 C ATOM 412 C LEU A 24 -7.672 0.641 -0.732 1.00 0.39 C ATOM 413 O LEU A 24 -7.449 -0.315 -1.456 1.00 0.39 O ATOM 414 CB LEU A 24 -6.362 2.798 -0.828 1.00 0.74 C ATOM 415 CG LEU A 24 -5.040 2.056 -1.101 1.00 0.71 C ATOM 416 CD1 LEU A 24 -4.747 1.948 -2.599 1.00 0.91 C ATOM 417 CD2 LEU A 24 -3.878 2.794 -0.438 1.00 1.22 C ATOM 0 H LEU A 24 -8.671 3.665 -0.556 1.00 0.58 H new ATOM 0 HA LEU A 24 -7.521 1.964 -2.409 1.00 0.57 H new ATOM 0 HB2 LEU A 24 -6.325 3.776 -1.307 1.00 0.74 H new ATOM 0 HB3 LEU A 24 -6.457 2.972 0.244 1.00 0.74 H new ATOM 0 HG LEU A 24 -5.145 1.053 -0.688 1.00 0.71 H new ATOM 0 HD11 LEU A 24 -3.806 1.418 -2.748 1.00 0.91 H new ATOM 0 HD12 LEU A 24 -5.553 1.402 -3.089 1.00 0.91 H new ATOM 0 HD13 LEU A 24 -4.673 2.947 -3.028 1.00 0.91 H new ATOM 0 HD21 LEU A 24 -2.948 2.262 -0.637 1.00 1.22 H new ATOM 0 HD22 LEU A 24 -3.811 3.804 -0.841 1.00 1.22 H new ATOM 0 HD23 LEU A 24 -4.045 2.843 0.638 1.00 1.22 H new ATOM 429 N GLY A 25 -8.000 0.499 0.553 1.00 0.33 N ATOM 430 CA GLY A 25 -8.151 -0.793 1.207 1.00 0.40 C ATOM 431 C GLY A 25 -8.966 -1.749 0.342 1.00 0.43 C ATOM 432 O GLY A 25 -8.491 -2.823 -0.033 1.00 0.51 O ATOM 0 H GLY A 25 -8.170 1.291 1.173 1.00 0.33 H new ATOM 0 HA2 GLY A 25 -7.169 -1.222 1.404 1.00 0.40 H new ATOM 0 HA3 GLY A 25 -8.641 -0.662 2.172 1.00 0.40 H new ATOM 436 N LYS A 26 -10.176 -1.325 -0.030 1.00 0.48 N ATOM 437 CA LYS A 26 -11.029 -2.127 -0.892 1.00 0.61 C ATOM 438 C LYS A 26 -10.351 -2.439 -2.232 1.00 0.59 C ATOM 439 O LYS A 26 -10.391 -3.581 -2.683 1.00 0.76 O ATOM 440 CB LYS A 26 -12.383 -1.438 -1.104 1.00 0.70 C ATOM 441 CG LYS A 26 -13.162 -1.321 0.215 1.00 2.41 C ATOM 442 CD LYS A 26 -14.528 -0.638 0.033 1.00 2.72 C ATOM 443 CE LYS A 26 -15.440 -1.290 -1.019 1.00 2.92 C ATOM 444 NZ LYS A 26 -15.610 -2.743 -0.808 1.00 4.30 N ATOM 0 H LYS A 26 -10.581 -0.433 0.254 1.00 0.48 H new ATOM 0 HA LYS A 26 -11.203 -3.079 -0.392 1.00 0.61 H new ATOM 0 HB2 LYS A 26 -12.226 -0.445 -1.526 1.00 0.70 H new ATOM 0 HB3 LYS A 26 -12.971 -2.002 -1.828 1.00 0.70 H new ATOM 0 HG2 LYS A 26 -13.310 -2.316 0.636 1.00 2.41 H new ATOM 0 HG3 LYS A 26 -12.570 -0.756 0.934 1.00 2.41 H new ATOM 0 HD2 LYS A 26 -15.047 -0.635 0.991 1.00 2.72 H new ATOM 0 HD3 LYS A 26 -14.364 0.403 -0.244 1.00 2.72 H new ATOM 0 HE2 LYS A 26 -16.417 -0.807 -0.995 1.00 2.92 H new ATOM 0 HE3 LYS A 26 -15.023 -1.118 -2.011 1.00 2.92 H new ATOM 0 HZ1 LYS A 26 -16.273 -3.121 -1.514 1.00 4.30 H new ATOM 0 HZ2 LYS A 26 -14.690 -3.218 -0.908 1.00 4.30 H new ATOM 0 HZ3 LYS A 26 -15.986 -2.914 0.146 1.00 4.30 H new ATOM 458 N MET A 27 -9.758 -1.437 -2.888 1.00 0.47 N ATOM 459 CA MET A 27 -9.266 -1.571 -4.252 1.00 0.52 C ATOM 460 C MET A 27 -7.892 -2.265 -4.310 1.00 0.55 C ATOM 461 O MET A 27 -7.479 -2.777 -5.354 1.00 0.93 O ATOM 462 CB MET A 27 -9.351 -0.193 -4.924 1.00 1.06 C ATOM 463 CG MET A 27 -8.055 0.601 -4.963 1.00 0.95 C ATOM 464 SD MET A 27 -8.348 2.346 -5.354 1.00 1.19 S ATOM 465 CE MET A 27 -6.733 2.833 -5.977 1.00 1.68 C ATOM 0 H MET A 27 -9.608 -0.513 -2.484 1.00 0.47 H new ATOM 0 HA MET A 27 -9.893 -2.248 -4.832 1.00 0.52 H new ATOM 0 HB2 MET A 27 -9.704 -0.329 -5.946 1.00 1.06 H new ATOM 0 HB3 MET A 27 -10.103 0.399 -4.403 1.00 1.06 H new ATOM 0 HG2 MET A 27 -7.552 0.524 -3.999 1.00 0.95 H new ATOM 0 HG3 MET A 27 -7.386 0.169 -5.707 1.00 0.95 H new ATOM 0 HE1 MET A 27 -6.754 3.885 -6.260 1.00 1.68 H new ATOM 0 HE2 MET A 27 -5.983 2.681 -5.201 1.00 1.68 H new ATOM 0 HE3 MET A 27 -6.482 2.228 -6.848 1.00 1.68 H new ATOM 475 N VAL A 28 -7.185 -2.327 -3.178 1.00 0.46 N ATOM 476 CA VAL A 28 -6.127 -3.287 -2.930 1.00 0.56 C ATOM 477 C VAL A 28 -6.803 -4.649 -2.885 1.00 0.63 C ATOM 478 O VAL A 28 -6.621 -5.445 -3.809 1.00 0.98 O ATOM 479 CB VAL A 28 -5.372 -2.974 -1.623 1.00 0.47 C ATOM 480 CG1 VAL A 28 -4.364 -4.072 -1.254 1.00 0.54 C ATOM 481 CG2 VAL A 28 -4.570 -1.686 -1.770 1.00 0.56 C ATOM 0 H VAL A 28 -7.343 -1.692 -2.395 1.00 0.46 H new ATOM 0 HA VAL A 28 -5.369 -3.254 -3.713 1.00 0.56 H new ATOM 0 HB VAL A 28 -6.134 -2.893 -0.848 1.00 0.47 H new ATOM 0 HG11 VAL A 28 -3.858 -3.805 -0.326 1.00 0.54 H new ATOM 0 HG12 VAL A 28 -4.889 -5.018 -1.122 1.00 0.54 H new ATOM 0 HG13 VAL A 28 -3.628 -4.174 -2.052 1.00 0.54 H new ATOM 0 HG21 VAL A 28 -4.042 -1.478 -0.839 1.00 0.56 H new ATOM 0 HG22 VAL A 28 -3.848 -1.797 -2.579 1.00 0.56 H new ATOM 0 HG23 VAL A 28 -5.245 -0.861 -1.997 1.00 0.56 H new ATOM 491 N GLY A 29 -7.577 -4.857 -1.817 1.00 0.62 N ATOM 492 CA GLY A 29 -8.155 -6.120 -1.397 1.00 0.79 C ATOM 493 C GLY A 29 -7.775 -6.397 0.060 1.00 0.71 C ATOM 494 O GLY A 29 -7.351 -7.504 0.382 1.00 0.88 O ATOM 0 H GLY A 29 -7.828 -4.094 -1.188 1.00 0.62 H new ATOM 0 HA2 GLY A 29 -9.240 -6.088 -1.501 1.00 0.79 H new ATOM 0 HA3 GLY A 29 -7.797 -6.927 -2.037 1.00 0.79 H new ATOM 498 N VAL A 30 -7.922 -5.398 0.941 1.00 0.50 N ATOM 499 CA VAL A 30 -7.711 -5.519 2.379 1.00 0.50 C ATOM 500 C VAL A 30 -8.722 -4.636 3.120 1.00 0.50 C ATOM 501 O VAL A 30 -9.497 -3.909 2.498 1.00 0.49 O ATOM 502 CB VAL A 30 -6.281 -5.117 2.786 1.00 0.45 C ATOM 503 CG1 VAL A 30 -5.160 -5.958 2.189 1.00 0.55 C ATOM 504 CG2 VAL A 30 -5.964 -3.644 2.506 1.00 0.40 C ATOM 0 H VAL A 30 -8.199 -4.458 0.658 1.00 0.50 H new ATOM 0 HA VAL A 30 -7.852 -6.565 2.650 1.00 0.50 H new ATOM 0 HB VAL A 30 -6.299 -5.306 3.859 1.00 0.45 H new ATOM 0 HG11 VAL A 30 -4.198 -5.586 2.543 1.00 0.55 H new ATOM 0 HG12 VAL A 30 -5.282 -6.997 2.495 1.00 0.55 H new ATOM 0 HG13 VAL A 30 -5.196 -5.893 1.102 1.00 0.55 H new ATOM 0 HG21 VAL A 30 -4.942 -3.427 2.816 1.00 0.40 H new ATOM 0 HG22 VAL A 30 -6.070 -3.445 1.440 1.00 0.40 H new ATOM 0 HG23 VAL A 30 -6.654 -3.011 3.063 1.00 0.40 H new ATOM 514 N SER A 31 -8.686 -4.661 4.455 1.00 0.61 N ATOM 515 CA SER A 31 -9.430 -3.742 5.296 1.00 0.61 C ATOM 516 C SER A 31 -8.676 -2.414 5.429 1.00 0.57 C ATOM 517 O SER A 31 -7.447 -2.364 5.364 1.00 0.62 O ATOM 518 CB SER A 31 -9.624 -4.401 6.665 1.00 0.70 C ATOM 519 OG SER A 31 -8.359 -4.689 7.236 1.00 0.76 O ATOM 0 H SER A 31 -8.129 -5.333 4.982 1.00 0.61 H new ATOM 0 HA SER A 31 -10.401 -3.524 4.852 1.00 0.61 H new ATOM 0 HB2 SER A 31 -10.189 -3.740 7.322 1.00 0.70 H new ATOM 0 HB3 SER A 31 -10.204 -5.318 6.560 1.00 0.70 H new ATOM 0 HG SER A 31 -8.484 -5.109 8.113 1.00 0.76 H new ATOM 525 N ASN A 32 -9.407 -1.330 5.703 1.00 0.57 N ATOM 526 CA ASN A 32 -8.795 -0.065 6.100 1.00 0.61 C ATOM 527 C ASN A 32 -7.885 -0.264 7.320 1.00 0.62 C ATOM 528 O ASN A 32 -6.845 0.377 7.444 1.00 0.64 O ATOM 529 CB ASN A 32 -9.884 0.966 6.401 1.00 0.68 C ATOM 530 CG ASN A 32 -9.264 2.293 6.831 1.00 1.78 C ATOM 531 OD1 ASN A 32 -8.703 3.017 6.015 1.00 3.26 O ATOM 532 ND2 ASN A 32 -9.360 2.617 8.117 1.00 2.24 N ATOM 0 H ASN A 32 -10.426 -1.306 5.656 1.00 0.57 H new ATOM 0 HA ASN A 32 -8.180 0.303 5.278 1.00 0.61 H new ATOM 0 HB2 ASN A 32 -10.503 1.117 5.517 1.00 0.68 H new ATOM 0 HB3 ASN A 32 -10.539 0.592 7.188 1.00 0.68 H new ATOM 0 HD21 ASN A 32 -8.960 3.493 8.454 1.00 2.24 H new ATOM 0 HD22 ASN A 32 -9.834 1.990 8.767 1.00 2.24 H new ATOM 539 N VAL A 33 -8.272 -1.170 8.221 1.00 0.68 N ATOM 540 CA VAL A 33 -7.443 -1.568 9.348 1.00 0.75 C ATOM 541 C VAL A 33 -6.101 -2.116 8.859 1.00 0.67 C ATOM 542 O VAL A 33 -5.062 -1.665 9.328 1.00 0.70 O ATOM 543 CB VAL A 33 -8.208 -2.572 10.226 1.00 0.86 C ATOM 544 CG1 VAL A 33 -7.278 -3.254 11.239 1.00 1.02 C ATOM 545 CG2 VAL A 33 -9.347 -1.850 10.957 1.00 0.96 C ATOM 0 H VAL A 33 -9.173 -1.647 8.184 1.00 0.68 H new ATOM 0 HA VAL A 33 -7.219 -0.698 9.965 1.00 0.75 H new ATOM 0 HB VAL A 33 -8.620 -3.348 9.580 1.00 0.86 H new ATOM 0 HG11 VAL A 33 -7.851 -3.957 11.843 1.00 1.02 H new ATOM 0 HG12 VAL A 33 -6.491 -3.789 10.708 1.00 1.02 H new ATOM 0 HG13 VAL A 33 -6.830 -2.500 11.887 1.00 1.02 H new ATOM 0 HG21 VAL A 33 -9.889 -2.562 11.579 1.00 0.96 H new ATOM 0 HG22 VAL A 33 -8.934 -1.061 11.585 1.00 0.96 H new ATOM 0 HG23 VAL A 33 -10.029 -1.414 10.227 1.00 0.96 H new ATOM 555 N ALA A 34 -6.094 -3.064 7.919 1.00 0.60 N ATOM 556 CA ALA A 34 -4.843 -3.578 7.372 1.00 0.53 C ATOM 557 C ALA A 34 -3.999 -2.437 6.797 1.00 0.43 C ATOM 558 O ALA A 34 -2.802 -2.354 7.070 1.00 0.44 O ATOM 559 CB ALA A 34 -5.127 -4.627 6.306 1.00 0.58 C ATOM 0 H ALA A 34 -6.935 -3.486 7.525 1.00 0.60 H new ATOM 0 HA ALA A 34 -4.277 -4.047 8.177 1.00 0.53 H new ATOM 0 HB1 ALA A 34 -4.186 -5.003 5.905 1.00 0.58 H new ATOM 0 HB2 ALA A 34 -5.689 -5.451 6.747 1.00 0.58 H new ATOM 0 HB3 ALA A 34 -5.711 -4.179 5.501 1.00 0.58 H new ATOM 565 N ILE A 35 -4.627 -1.528 6.038 1.00 0.41 N ATOM 566 CA ILE A 35 -3.935 -0.315 5.607 1.00 0.49 C ATOM 567 C ILE A 35 -3.323 0.399 6.822 1.00 0.59 C ATOM 568 O ILE A 35 -2.134 0.685 6.803 1.00 0.64 O ATOM 569 CB ILE A 35 -4.817 0.621 4.751 1.00 0.52 C ATOM 570 CG1 ILE A 35 -5.441 -0.054 3.515 1.00 0.47 C ATOM 571 CG2 ILE A 35 -3.999 1.837 4.293 1.00 0.64 C ATOM 572 CD1 ILE A 35 -4.421 -0.517 2.469 1.00 0.53 C ATOM 0 H ILE A 35 -5.592 -1.610 5.718 1.00 0.41 H new ATOM 0 HA ILE A 35 -3.126 -0.616 4.941 1.00 0.49 H new ATOM 0 HB ILE A 35 -5.643 0.919 5.397 1.00 0.52 H new ATOM 0 HG12 ILE A 35 -6.026 -0.914 3.841 1.00 0.47 H new ATOM 0 HG13 ILE A 35 -6.135 0.644 3.046 1.00 0.47 H new ATOM 0 HG21 ILE A 35 -4.628 2.492 3.690 1.00 0.64 H new ATOM 0 HG22 ILE A 35 -3.638 2.382 5.165 1.00 0.64 H new ATOM 0 HG23 ILE A 35 -3.150 1.501 3.698 1.00 0.64 H new ATOM 0 HD11 ILE A 35 -4.943 -0.981 1.632 1.00 0.53 H new ATOM 0 HD12 ILE A 35 -3.852 0.341 2.111 1.00 0.53 H new ATOM 0 HD13 ILE A 35 -3.741 -1.241 2.919 1.00 0.53 H new ATOM 584 N SER A 36 -4.084 0.654 7.894 1.00 0.68 N ATOM 585 CA SER A 36 -3.542 1.265 9.114 1.00 0.87 C ATOM 586 C SER A 36 -2.316 0.496 9.626 1.00 0.80 C ATOM 587 O SER A 36 -1.297 1.091 9.984 1.00 0.91 O ATOM 588 CB SER A 36 -4.597 1.356 10.229 1.00 1.15 C ATOM 589 OG SER A 36 -4.119 2.175 11.294 1.00 1.68 O ATOM 0 H SER A 36 -5.081 0.445 7.941 1.00 0.68 H new ATOM 0 HA SER A 36 -3.239 2.277 8.845 1.00 0.87 H new ATOM 0 HB2 SER A 36 -5.523 1.770 9.830 1.00 1.15 H new ATOM 0 HB3 SER A 36 -4.828 0.359 10.603 1.00 1.15 H new ATOM 0 HG SER A 36 -4.799 2.227 11.997 1.00 1.68 H new ATOM 595 N GLN A 37 -2.425 -0.834 9.686 1.00 0.71 N ATOM 596 CA GLN A 37 -1.364 -1.686 10.193 1.00 0.75 C ATOM 597 C GLN A 37 -0.066 -1.431 9.428 1.00 0.66 C ATOM 598 O GLN A 37 0.974 -1.165 10.039 1.00 0.76 O ATOM 599 CB GLN A 37 -1.766 -3.164 10.153 1.00 0.85 C ATOM 600 CG GLN A 37 -2.841 -3.498 11.199 1.00 1.08 C ATOM 601 CD GLN A 37 -3.441 -4.893 11.024 1.00 1.90 C ATOM 602 OE1 GLN A 37 -4.564 -5.143 11.445 1.00 2.44 O ATOM 603 NE2 GLN A 37 -2.733 -5.817 10.382 1.00 3.02 N ATOM 0 H GLN A 37 -3.255 -1.344 9.382 1.00 0.71 H new ATOM 0 HA GLN A 37 -1.192 -1.434 11.239 1.00 0.75 H new ATOM 0 HB2 GLN A 37 -2.139 -3.411 9.159 1.00 0.85 H new ATOM 0 HB3 GLN A 37 -0.886 -3.784 10.327 1.00 0.85 H new ATOM 0 HG2 GLN A 37 -2.406 -3.419 12.195 1.00 1.08 H new ATOM 0 HG3 GLN A 37 -3.638 -2.757 11.140 1.00 1.08 H new ATOM 0 HE21 GLN A 37 -1.799 -5.595 10.037 1.00 3.02 H new ATOM 0 HE22 GLN A 37 -3.124 -6.748 10.235 1.00 3.02 H new ATOM 612 N TRP A 38 -0.175 -1.482 8.098 1.00 0.56 N ATOM 613 CA TRP A 38 0.902 -1.213 7.156 1.00 0.60 C ATOM 614 C TRP A 38 1.415 0.225 7.280 1.00 0.64 C ATOM 615 O TRP A 38 2.619 0.466 7.219 1.00 0.75 O ATOM 616 CB TRP A 38 0.375 -1.492 5.742 1.00 0.57 C ATOM 617 CG TRP A 38 -0.041 -2.896 5.440 1.00 0.55 C ATOM 618 CD1 TRP A 38 0.226 -4.017 6.147 1.00 0.56 C ATOM 619 CD2 TRP A 38 -0.791 -3.332 4.282 1.00 0.53 C ATOM 620 NE1 TRP A 38 -0.252 -5.118 5.465 1.00 0.55 N ATOM 621 CE2 TRP A 38 -0.877 -4.749 4.293 1.00 0.53 C ATOM 622 CE3 TRP A 38 -1.389 -2.653 3.209 1.00 0.53 C ATOM 623 CZ2 TRP A 38 -1.484 -5.458 3.250 1.00 0.54 C ATOM 624 CZ3 TRP A 38 -1.988 -3.347 2.147 1.00 0.53 C ATOM 625 CH2 TRP A 38 -2.005 -4.752 2.149 1.00 0.55 C ATOM 0 H TRP A 38 -1.052 -1.722 7.635 1.00 0.56 H new ATOM 0 HA TRP A 38 1.750 -1.862 7.375 1.00 0.60 H new ATOM 0 HB2 TRP A 38 -0.479 -0.839 5.563 1.00 0.57 H new ATOM 0 HB3 TRP A 38 1.149 -1.207 5.029 1.00 0.57 H new ATOM 0 HD1 TRP A 38 0.735 -4.047 7.099 1.00 0.56 H new ATOM 0 HE1 TRP A 38 -0.155 -6.081 5.787 1.00 0.55 H new ATOM 0 HE3 TRP A 38 -1.388 -1.573 3.201 1.00 0.53 H new ATOM 0 HZ2 TRP A 38 -1.552 -6.535 3.289 1.00 0.54 H new ATOM 0 HZ3 TRP A 38 -2.435 -2.802 1.329 1.00 0.53 H new ATOM 0 HH2 TRP A 38 -2.417 -5.289 1.308 1.00 0.55 H new ATOM 636 N GLU A 39 0.497 1.184 7.428 1.00 0.73 N ATOM 637 CA GLU A 39 0.789 2.605 7.484 1.00 0.93 C ATOM 638 C GLU A 39 1.743 2.953 8.618 1.00 0.85 C ATOM 639 O GLU A 39 2.652 3.768 8.416 1.00 1.00 O ATOM 640 CB GLU A 39 -0.499 3.427 7.625 1.00 1.41 C ATOM 641 CG GLU A 39 -1.177 3.657 6.273 1.00 1.17 C ATOM 642 CD GLU A 39 -0.384 4.628 5.426 1.00 1.65 C ATOM 643 OE1 GLU A 39 -0.292 5.815 5.815 1.00 2.41 O ATOM 644 OE2 GLU A 39 0.097 4.218 4.354 1.00 2.70 O ATOM 0 H GLU A 39 -0.498 0.979 7.514 1.00 0.73 H new ATOM 0 HA GLU A 39 1.277 2.858 6.543 1.00 0.93 H new ATOM 0 HB2 GLU A 39 -1.188 2.911 8.294 1.00 1.41 H new ATOM 0 HB3 GLU A 39 -0.268 4.388 8.084 1.00 1.41 H new ATOM 0 HG2 GLU A 39 -1.277 2.708 5.747 1.00 1.17 H new ATOM 0 HG3 GLU A 39 -2.184 4.043 6.429 1.00 1.17 H new ATOM 651 N ARG A 40 1.438 2.479 9.827 1.00 0.91 N ATOM 652 CA ARG A 40 1.923 3.159 11.022 1.00 1.25 C ATOM 653 C ARG A 40 1.912 2.263 12.259 1.00 2.15 C ATOM 654 O ARG A 40 1.771 2.786 13.365 1.00 2.99 O ATOM 655 CB ARG A 40 1.081 4.439 11.241 1.00 2.40 C ATOM 656 CG ARG A 40 -0.442 4.189 11.179 1.00 2.05 C ATOM 657 CD ARG A 40 -1.228 4.765 12.364 1.00 2.57 C ATOM 658 NE ARG A 40 -0.840 4.125 13.628 1.00 3.02 N ATOM 659 CZ ARG A 40 -1.079 2.849 13.977 1.00 3.62 C ATOM 660 NH1 ARG A 40 -1.918 2.066 13.286 1.00 3.75 N ATOM 661 NH2 ARG A 40 -0.428 2.331 15.019 1.00 5.14 N ATOM 0 H ARG A 40 0.872 1.648 10.000 1.00 0.91 H new ATOM 0 HA ARG A 40 2.968 3.426 10.866 1.00 1.25 H new ATOM 0 HB2 ARG A 40 1.332 4.869 12.211 1.00 2.40 H new ATOM 0 HB3 ARG A 40 1.352 5.177 10.486 1.00 2.40 H new ATOM 0 HG2 ARG A 40 -0.831 4.620 10.257 1.00 2.05 H new ATOM 0 HG3 ARG A 40 -0.620 3.115 11.129 1.00 2.05 H new ATOM 0 HD2 ARG A 40 -1.054 5.839 12.430 1.00 2.57 H new ATOM 0 HD3 ARG A 40 -2.296 4.625 12.197 1.00 2.57 H new ATOM 0 HE ARG A 40 -0.342 4.703 14.305 1.00 3.02 H new ATOM 0 HH11 ARG A 40 -2.400 2.434 12.466 1.00 3.75 H new ATOM 0 HH12 ARG A 40 -2.075 1.102 13.580 1.00 3.75 H new ATOM 0 HH21 ARG A 40 0.240 2.901 15.538 1.00 5.14 H new ATOM 0 HH22 ARG A 40 -0.598 1.364 15.297 1.00 5.14 H new ATOM 675 N SER A 41 2.040 0.939 12.107 1.00 2.49 N ATOM 676 CA SER A 41 1.700 0.038 13.201 1.00 3.97 C ATOM 677 C SER A 41 2.617 -1.183 13.303 1.00 2.66 C ATOM 678 O SER A 41 3.415 -1.231 14.237 1.00 3.28 O ATOM 679 CB SER A 41 0.215 -0.345 13.085 1.00 5.93 C ATOM 680 OG SER A 41 -0.522 -0.183 14.284 1.00 7.47 O ATOM 0 H SER A 41 2.369 0.482 11.257 1.00 2.49 H new ATOM 0 HA SER A 41 1.864 0.568 14.139 1.00 3.97 H new ATOM 0 HB2 SER A 41 -0.245 0.261 12.304 1.00 5.93 H new ATOM 0 HB3 SER A 41 0.143 -1.385 12.765 1.00 5.93 H new ATOM 0 HG SER A 41 -0.889 -1.048 14.562 1.00 7.47 H new ATOM 686 N GLU A 42 2.488 -2.187 12.426 1.00 1.27 N ATOM 687 CA GLU A 42 2.943 -3.523 12.807 1.00 1.21 C ATOM 688 C GLU A 42 3.290 -4.419 11.619 1.00 1.16 C ATOM 689 O GLU A 42 4.464 -4.641 11.333 1.00 2.12 O ATOM 690 CB GLU A 42 1.920 -4.153 13.775 1.00 2.07 C ATOM 691 CG GLU A 42 0.475 -4.233 13.241 1.00 2.60 C ATOM 692 CD GLU A 42 -0.565 -3.878 14.297 1.00 2.69 C ATOM 693 OE1 GLU A 42 -0.489 -2.739 14.810 1.00 2.42 O ATOM 694 OE2 GLU A 42 -1.447 -4.729 14.527 1.00 3.78 O ATOM 0 H GLU A 42 2.091 -2.105 11.490 1.00 1.27 H new ATOM 0 HA GLU A 42 3.894 -3.420 13.330 1.00 1.21 H new ATOM 0 HB2 GLU A 42 2.254 -5.160 14.027 1.00 2.07 H new ATOM 0 HB3 GLU A 42 1.917 -3.577 14.701 1.00 2.07 H new ATOM 0 HG2 GLU A 42 0.369 -3.558 12.391 1.00 2.60 H new ATOM 0 HG3 GLU A 42 0.284 -5.241 12.873 1.00 2.60 H new ATOM 701 N THR A 43 2.282 -4.993 10.968 1.00 1.07 N ATOM 702 CA THR A 43 2.486 -5.953 9.901 1.00 0.96 C ATOM 703 C THR A 43 2.947 -5.242 8.628 1.00 0.82 C ATOM 704 O THR A 43 2.736 -4.041 8.468 1.00 0.79 O ATOM 705 CB THR A 43 1.204 -6.775 9.686 1.00 1.10 C ATOM 706 OG1 THR A 43 0.049 -6.030 10.037 1.00 1.39 O ATOM 707 CG2 THR A 43 1.220 -8.038 10.552 1.00 1.73 C ATOM 0 H THR A 43 1.301 -4.801 11.170 1.00 1.07 H new ATOM 0 HA THR A 43 3.277 -6.650 10.179 1.00 0.96 H new ATOM 0 HB THR A 43 1.171 -7.036 8.628 1.00 1.10 H new ATOM 0 HG1 THR A 43 -0.263 -6.308 10.924 1.00 1.39 H new ATOM 0 HG21 THR A 43 0.304 -8.605 10.385 1.00 1.73 H new ATOM 0 HG22 THR A 43 2.081 -8.651 10.285 1.00 1.73 H new ATOM 0 HG23 THR A 43 1.286 -7.758 11.603 1.00 1.73 H new ATOM 715 N GLU A 44 3.549 -6.017 7.724 1.00 0.94 N ATOM 716 CA GLU A 44 3.986 -5.596 6.403 1.00 0.95 C ATOM 717 C GLU A 44 3.143 -6.353 5.373 1.00 0.76 C ATOM 718 O GLU A 44 2.680 -7.457 5.666 1.00 0.87 O ATOM 719 CB GLU A 44 5.472 -5.950 6.233 1.00 1.39 C ATOM 720 CG GLU A 44 6.384 -5.023 7.049 1.00 2.43 C ATOM 721 CD GLU A 44 6.547 -3.672 6.368 1.00 3.14 C ATOM 722 OE1 GLU A 44 7.457 -3.566 5.518 1.00 3.69 O ATOM 723 OE2 GLU A 44 5.733 -2.771 6.661 1.00 4.08 O ATOM 0 H GLU A 44 3.752 -7.000 7.907 1.00 0.94 H new ATOM 0 HA GLU A 44 3.863 -4.521 6.270 1.00 0.95 H new ATOM 0 HB2 GLU A 44 5.636 -6.982 6.542 1.00 1.39 H new ATOM 0 HB3 GLU A 44 5.741 -5.886 5.179 1.00 1.39 H new ATOM 0 HG2 GLU A 44 5.966 -4.883 8.046 1.00 2.43 H new ATOM 0 HG3 GLU A 44 7.361 -5.489 7.176 1.00 2.43 H new ATOM 730 N PRO A 45 2.929 -5.793 4.177 1.00 0.69 N ATOM 731 CA PRO A 45 2.258 -6.488 3.094 1.00 0.66 C ATOM 732 C PRO A 45 3.164 -7.576 2.510 1.00 0.68 C ATOM 733 O PRO A 45 4.322 -7.319 2.188 1.00 0.89 O ATOM 734 CB PRO A 45 1.973 -5.418 2.047 1.00 0.76 C ATOM 735 CG PRO A 45 3.081 -4.387 2.276 1.00 0.81 C ATOM 736 CD PRO A 45 3.325 -4.453 3.780 1.00 0.82 C ATOM 0 HA PRO A 45 1.347 -6.982 3.432 1.00 0.66 H new ATOM 0 HB2 PRO A 45 2.008 -5.826 1.037 1.00 0.76 H new ATOM 0 HB3 PRO A 45 0.984 -4.980 2.180 1.00 0.76 H new ATOM 0 HG2 PRO A 45 3.981 -4.633 1.712 1.00 0.81 H new ATOM 0 HG3 PRO A 45 2.772 -3.390 1.963 1.00 0.81 H new ATOM 0 HD2 PRO A 45 4.373 -4.267 4.017 1.00 0.82 H new ATOM 0 HD3 PRO A 45 2.740 -3.698 4.306 1.00 0.82 H new ATOM 744 N ASN A 46 2.620 -8.782 2.339 1.00 0.62 N ATOM 745 CA ASN A 46 3.292 -9.914 1.704 1.00 0.60 C ATOM 746 C ASN A 46 2.907 -10.014 0.234 1.00 0.57 C ATOM 747 O ASN A 46 1.959 -9.368 -0.193 1.00 0.53 O ATOM 748 CB ASN A 46 2.905 -11.210 2.419 1.00 0.69 C ATOM 749 CG ASN A 46 1.394 -11.426 2.367 1.00 0.98 C ATOM 750 OD1 ASN A 46 0.655 -10.773 3.098 1.00 1.88 O ATOM 751 ND2 ASN A 46 0.922 -12.294 1.484 1.00 1.41 N ATOM 0 H ASN A 46 1.673 -9.003 2.647 1.00 0.62 H new ATOM 0 HA ASN A 46 4.369 -9.760 1.775 1.00 0.60 H new ATOM 0 HB2 ASN A 46 3.414 -12.054 1.953 1.00 0.69 H new ATOM 0 HB3 ASN A 46 3.236 -11.171 3.457 1.00 0.69 H new ATOM 0 HD21 ASN A 46 -0.084 -12.436 1.396 1.00 1.41 H new ATOM 0 HD22 ASN A 46 1.565 -12.820 0.892 1.00 1.41 H new ATOM 758 N GLY A 47 3.650 -10.829 -0.521 1.00 0.62 N ATOM 759 CA GLY A 47 3.616 -10.966 -1.977 1.00 0.60 C ATOM 760 C GLY A 47 2.305 -10.539 -2.642 1.00 0.56 C ATOM 761 O GLY A 47 2.259 -9.528 -3.341 1.00 0.53 O ATOM 0 H GLY A 47 4.338 -11.453 -0.100 1.00 0.62 H new ATOM 0 HA2 GLY A 47 4.429 -10.376 -2.400 1.00 0.60 H new ATOM 0 HA3 GLY A 47 3.812 -12.007 -2.233 1.00 0.60 H new ATOM 765 N GLU A 48 1.238 -11.306 -2.430 1.00 0.61 N ATOM 766 CA GLU A 48 -0.067 -11.078 -3.041 1.00 0.62 C ATOM 767 C GLU A 48 -0.588 -9.677 -2.706 1.00 0.57 C ATOM 768 O GLU A 48 -1.129 -8.968 -3.552 1.00 0.61 O ATOM 769 CB GLU A 48 -1.090 -12.140 -2.594 1.00 0.78 C ATOM 770 CG GLU A 48 -0.511 -13.545 -2.366 1.00 1.94 C ATOM 771 CD GLU A 48 0.057 -13.673 -0.960 1.00 3.27 C ATOM 772 OE1 GLU A 48 -0.757 -13.792 -0.020 1.00 3.61 O ATOM 773 OE2 GLU A 48 1.293 -13.501 -0.831 1.00 4.75 O ATOM 0 H GLU A 48 1.258 -12.120 -1.816 1.00 0.61 H new ATOM 0 HA GLU A 48 0.060 -11.158 -4.121 1.00 0.62 H new ATOM 0 HB2 GLU A 48 -1.560 -11.803 -1.670 1.00 0.78 H new ATOM 0 HB3 GLU A 48 -1.876 -12.205 -3.347 1.00 0.78 H new ATOM 0 HG2 GLU A 48 -1.289 -14.293 -2.518 1.00 1.94 H new ATOM 0 HG3 GLU A 48 0.271 -13.744 -3.099 1.00 1.94 H new ATOM 780 N ASN A 49 -0.438 -9.283 -1.443 1.00 0.57 N ATOM 781 CA ASN A 49 -0.901 -8.002 -0.931 1.00 0.55 C ATOM 782 C ASN A 49 -0.010 -6.865 -1.432 1.00 0.57 C ATOM 783 O ASN A 49 -0.505 -5.779 -1.709 1.00 0.71 O ATOM 784 CB ASN A 49 -0.976 -8.044 0.601 1.00 0.55 C ATOM 785 CG ASN A 49 -2.283 -8.652 1.118 1.00 0.81 C ATOM 786 OD1 ASN A 49 -2.793 -8.253 2.157 1.00 1.47 O ATOM 787 ND2 ASN A 49 -2.863 -9.607 0.398 1.00 0.71 N ATOM 0 H ASN A 49 0.018 -9.859 -0.736 1.00 0.57 H new ATOM 0 HA ASN A 49 -1.906 -7.809 -1.307 1.00 0.55 H new ATOM 0 HB2 ASN A 49 -0.136 -8.622 0.985 1.00 0.55 H new ATOM 0 HB3 ASN A 49 -0.872 -7.032 0.993 1.00 0.55 H new ATOM 0 HD21 ASN A 49 -3.744 -10.017 0.709 1.00 0.71 H new ATOM 0 HD22 ASN A 49 -2.427 -9.930 -0.466 1.00 0.71 H new ATOM 794 N LEU A 50 1.291 -7.108 -1.580 1.00 0.48 N ATOM 795 CA LEU A 50 2.257 -6.185 -2.164 1.00 0.46 C ATOM 796 C LEU A 50 1.883 -5.945 -3.635 1.00 0.45 C ATOM 797 O LEU A 50 1.807 -4.803 -4.087 1.00 0.44 O ATOM 798 CB LEU A 50 3.664 -6.791 -1.970 1.00 0.47 C ATOM 799 CG LEU A 50 4.869 -5.849 -2.149 1.00 0.54 C ATOM 800 CD1 LEU A 50 4.912 -5.161 -3.514 1.00 1.37 C ATOM 801 CD2 LEU A 50 4.982 -4.813 -1.028 1.00 1.64 C ATOM 0 H LEU A 50 1.715 -7.987 -1.285 1.00 0.48 H new ATOM 0 HA LEU A 50 2.251 -5.209 -1.680 1.00 0.46 H new ATOM 0 HB2 LEU A 50 3.713 -7.215 -0.967 1.00 0.47 H new ATOM 0 HB3 LEU A 50 3.775 -7.618 -2.672 1.00 0.47 H new ATOM 0 HG LEU A 50 5.737 -6.506 -2.093 1.00 0.54 H new ATOM 0 HD11 LEU A 50 5.787 -4.514 -3.568 1.00 1.37 H new ATOM 0 HD12 LEU A 50 4.969 -5.914 -4.300 1.00 1.37 H new ATOM 0 HD13 LEU A 50 4.010 -4.564 -3.649 1.00 1.37 H new ATOM 0 HD21 LEU A 50 5.849 -4.177 -1.207 1.00 1.64 H new ATOM 0 HD22 LEU A 50 4.081 -4.200 -1.006 1.00 1.64 H new ATOM 0 HD23 LEU A 50 5.097 -5.323 -0.072 1.00 1.64 H new ATOM 813 N LEU A 51 1.588 -7.009 -4.387 1.00 0.46 N ATOM 814 CA LEU A 51 1.044 -6.898 -5.736 1.00 0.49 C ATOM 815 C LEU A 51 -0.250 -6.077 -5.712 1.00 0.51 C ATOM 816 O LEU A 51 -0.389 -5.100 -6.446 1.00 0.63 O ATOM 817 CB LEU A 51 0.810 -8.294 -6.334 1.00 0.56 C ATOM 818 CG LEU A 51 2.120 -8.982 -6.751 1.00 0.70 C ATOM 819 CD1 LEU A 51 1.912 -10.497 -6.839 1.00 2.01 C ATOM 820 CD2 LEU A 51 2.593 -8.469 -8.116 1.00 1.57 C ATOM 0 H LEU A 51 1.721 -7.971 -4.074 1.00 0.46 H new ATOM 0 HA LEU A 51 1.763 -6.381 -6.371 1.00 0.49 H new ATOM 0 HB2 LEU A 51 0.293 -8.917 -5.604 1.00 0.56 H new ATOM 0 HB3 LEU A 51 0.156 -8.209 -7.202 1.00 0.56 H new ATOM 0 HG LEU A 51 2.875 -8.752 -5.999 1.00 0.70 H new ATOM 0 HD11 LEU A 51 2.845 -10.976 -7.135 1.00 2.01 H new ATOM 0 HD12 LEU A 51 1.601 -10.879 -5.867 1.00 2.01 H new ATOM 0 HD13 LEU A 51 1.141 -10.716 -7.578 1.00 2.01 H new ATOM 0 HD21 LEU A 51 3.521 -8.969 -8.391 1.00 1.57 H new ATOM 0 HD22 LEU A 51 1.832 -8.679 -8.867 1.00 1.57 H new ATOM 0 HD23 LEU A 51 2.763 -7.394 -8.062 1.00 1.57 H new ATOM 832 N ALA A 52 -1.198 -6.454 -4.850 1.00 0.48 N ATOM 833 CA ALA A 52 -2.472 -5.761 -4.717 1.00 0.56 C ATOM 834 C ALA A 52 -2.290 -4.272 -4.426 1.00 0.50 C ATOM 835 O ALA A 52 -3.033 -3.451 -4.973 1.00 0.64 O ATOM 836 CB ALA A 52 -3.312 -6.415 -3.623 1.00 0.70 C ATOM 0 H ALA A 52 -1.098 -7.253 -4.224 1.00 0.48 H new ATOM 0 HA ALA A 52 -2.991 -5.843 -5.672 1.00 0.56 H new ATOM 0 HB1 ALA A 52 -4.263 -5.890 -3.531 1.00 0.70 H new ATOM 0 HB2 ALA A 52 -3.497 -7.458 -3.881 1.00 0.70 H new ATOM 0 HB3 ALA A 52 -2.777 -6.365 -2.675 1.00 0.70 H new ATOM 842 N LEU A 53 -1.330 -3.952 -3.559 1.00 0.42 N ATOM 843 CA LEU A 53 -0.921 -2.608 -3.205 1.00 0.41 C ATOM 844 C LEU A 53 -0.405 -1.894 -4.436 1.00 0.41 C ATOM 845 O LEU A 53 -0.993 -0.907 -4.858 1.00 0.45 O ATOM 846 CB LEU A 53 0.152 -2.658 -2.110 1.00 0.43 C ATOM 847 CG LEU A 53 -0.403 -2.545 -0.693 1.00 0.53 C ATOM 848 CD1 LEU A 53 0.763 -2.864 0.241 1.00 1.39 C ATOM 849 CD2 LEU A 53 -0.922 -1.126 -0.412 1.00 1.85 C ATOM 0 H LEU A 53 -0.794 -4.665 -3.064 1.00 0.42 H new ATOM 0 HA LEU A 53 -1.777 -2.056 -2.817 1.00 0.41 H new ATOM 0 HB2 LEU A 53 0.705 -3.593 -2.199 1.00 0.43 H new ATOM 0 HB3 LEU A 53 0.864 -1.850 -2.276 1.00 0.43 H new ATOM 0 HG LEU A 53 -1.242 -3.226 -0.550 1.00 0.53 H new ATOM 0 HD11 LEU A 53 0.428 -2.800 1.276 1.00 1.39 H new ATOM 0 HD12 LEU A 53 1.126 -3.872 0.039 1.00 1.39 H new ATOM 0 HD13 LEU A 53 1.568 -2.149 0.075 1.00 1.39 H new ATOM 0 HD21 LEU A 53 -1.311 -1.076 0.605 1.00 1.85 H new ATOM 0 HD22 LEU A 53 -0.107 -0.411 -0.524 1.00 1.85 H new ATOM 0 HD23 LEU A 53 -1.717 -0.883 -1.117 1.00 1.85 H new ATOM 861 N SER A 54 0.692 -2.382 -5.008 1.00 0.47 N ATOM 862 CA SER A 54 1.339 -1.730 -6.133 1.00 0.53 C ATOM 863 C SER A 54 0.357 -1.495 -7.284 1.00 0.45 C ATOM 864 O SER A 54 0.269 -0.374 -7.787 1.00 0.56 O ATOM 865 CB SER A 54 2.593 -2.500 -6.545 1.00 0.69 C ATOM 866 OG SER A 54 2.354 -3.887 -6.673 1.00 1.32 O ATOM 0 H SER A 54 1.154 -3.239 -4.703 1.00 0.47 H new ATOM 0 HA SER A 54 1.670 -0.738 -5.827 1.00 0.53 H new ATOM 0 HB2 SER A 54 2.962 -2.108 -7.493 1.00 0.69 H new ATOM 0 HB3 SER A 54 3.377 -2.336 -5.806 1.00 0.69 H new ATOM 0 HG SER A 54 2.299 -4.293 -5.783 1.00 1.32 H new ATOM 872 N LYS A 55 -0.437 -2.506 -7.660 1.00 0.39 N ATOM 873 CA LYS A 55 -1.441 -2.307 -8.699 1.00 0.39 C ATOM 874 C LYS A 55 -2.454 -1.244 -8.266 1.00 0.39 C ATOM 875 O LYS A 55 -2.728 -0.322 -9.030 1.00 0.51 O ATOM 876 CB LYS A 55 -2.063 -3.629 -9.187 1.00 0.53 C ATOM 877 CG LYS A 55 -2.955 -4.379 -8.187 1.00 1.79 C ATOM 878 CD LYS A 55 -4.459 -4.088 -8.357 1.00 2.98 C ATOM 879 CE LYS A 55 -5.335 -4.921 -7.400 1.00 4.73 C ATOM 880 NZ LYS A 55 -5.442 -4.338 -6.046 1.00 5.90 N ATOM 0 H LYS A 55 -0.402 -3.447 -7.268 1.00 0.39 H new ATOM 0 HA LYS A 55 -0.947 -1.914 -9.588 1.00 0.39 H new ATOM 0 HB2 LYS A 55 -2.653 -3.419 -10.079 1.00 0.53 H new ATOM 0 HB3 LYS A 55 -1.255 -4.295 -9.489 1.00 0.53 H new ATOM 0 HG2 LYS A 55 -2.787 -5.450 -8.297 1.00 1.79 H new ATOM 0 HG3 LYS A 55 -2.655 -4.111 -7.174 1.00 1.79 H new ATOM 0 HD2 LYS A 55 -4.642 -3.028 -8.182 1.00 2.98 H new ATOM 0 HD3 LYS A 55 -4.752 -4.296 -9.386 1.00 2.98 H new ATOM 0 HE2 LYS A 55 -6.334 -5.019 -7.826 1.00 4.73 H new ATOM 0 HE3 LYS A 55 -4.922 -5.927 -7.323 1.00 4.73 H new ATOM 0 HZ1 LYS A 55 -5.771 -5.066 -5.380 1.00 5.90 H new ATOM 0 HZ2 LYS A 55 -4.510 -3.988 -5.744 1.00 5.90 H new ATOM 0 HZ3 LYS A 55 -6.120 -3.550 -6.060 1.00 5.90 H new ATOM 894 N ALA A 56 -2.980 -1.316 -7.034 1.00 0.38 N ATOM 895 CA ALA A 56 -3.904 -0.280 -6.569 1.00 0.43 C ATOM 896 C ALA A 56 -3.286 1.119 -6.565 1.00 0.47 C ATOM 897 O ALA A 56 -3.948 2.120 -6.821 1.00 0.57 O ATOM 898 CB ALA A 56 -4.452 -0.639 -5.193 1.00 0.49 C ATOM 0 H ALA A 56 -2.787 -2.059 -6.362 1.00 0.38 H new ATOM 0 HA ALA A 56 -4.726 -0.245 -7.284 1.00 0.43 H new ATOM 0 HB1 ALA A 56 -5.138 0.140 -4.860 1.00 0.49 H new ATOM 0 HB2 ALA A 56 -4.983 -1.589 -5.249 1.00 0.49 H new ATOM 0 HB3 ALA A 56 -3.628 -0.725 -4.484 1.00 0.49 H new ATOM 904 N LEU A 57 -1.995 1.167 -6.281 1.00 0.45 N ATOM 905 CA LEU A 57 -1.168 2.363 -6.273 1.00 0.47 C ATOM 906 C LEU A 57 -0.581 2.642 -7.659 1.00 0.54 C ATOM 907 O LEU A 57 0.350 3.436 -7.772 1.00 0.63 O ATOM 908 CB LEU A 57 -0.067 2.213 -5.212 1.00 0.49 C ATOM 909 CG LEU A 57 -0.602 2.193 -3.771 1.00 0.55 C ATOM 910 CD1 LEU A 57 0.547 1.834 -2.826 1.00 0.84 C ATOM 911 CD2 LEU A 57 -1.185 3.550 -3.348 1.00 0.87 C ATOM 0 H LEU A 57 -1.468 0.329 -6.037 1.00 0.45 H new ATOM 0 HA LEU A 57 -1.787 3.223 -6.016 1.00 0.47 H new ATOM 0 HB2 LEU A 57 0.484 1.291 -5.399 1.00 0.49 H new ATOM 0 HB3 LEU A 57 0.642 3.035 -5.317 1.00 0.49 H new ATOM 0 HG LEU A 57 -1.403 1.456 -3.721 1.00 0.55 H new ATOM 0 HD11 LEU A 57 0.182 1.816 -1.799 1.00 0.84 H new ATOM 0 HD12 LEU A 57 0.940 0.852 -3.088 1.00 0.84 H new ATOM 0 HD13 LEU A 57 1.338 2.578 -2.917 1.00 0.84 H new ATOM 0 HD21 LEU A 57 -1.550 3.486 -2.323 1.00 0.87 H new ATOM 0 HD22 LEU A 57 -0.410 4.314 -3.410 1.00 0.87 H new ATOM 0 HD23 LEU A 57 -2.009 3.814 -4.011 1.00 0.87 H new ATOM 923 N GLN A 58 -1.142 2.046 -8.718 1.00 0.68 N ATOM 924 CA GLN A 58 -0.845 2.394 -10.097 1.00 0.89 C ATOM 925 C GLN A 58 0.651 2.288 -10.404 1.00 0.94 C ATOM 926 O GLN A 58 1.212 3.155 -11.073 1.00 1.15 O ATOM 927 CB GLN A 58 -1.392 3.802 -10.403 1.00 0.96 C ATOM 928 CG GLN A 58 -2.860 4.001 -9.991 1.00 1.23 C ATOM 929 CD GLN A 58 -3.806 3.136 -10.811 1.00 1.72 C ATOM 930 OE1 GLN A 58 -4.490 2.263 -10.290 1.00 3.12 O ATOM 931 NE2 GLN A 58 -3.856 3.389 -12.114 1.00 2.76 N ATOM 0 H GLN A 58 -1.827 1.295 -8.630 1.00 0.68 H new ATOM 0 HA GLN A 58 -1.341 1.676 -10.750 1.00 0.89 H new ATOM 0 HB2 GLN A 58 -0.777 4.540 -9.889 1.00 0.96 H new ATOM 0 HB3 GLN A 58 -1.295 3.995 -11.471 1.00 0.96 H new ATOM 0 HG2 GLN A 58 -2.975 3.762 -8.934 1.00 1.23 H new ATOM 0 HG3 GLN A 58 -3.131 5.050 -10.112 1.00 1.23 H new ATOM 0 HE21 GLN A 58 -3.272 4.124 -12.514 1.00 2.76 H new ATOM 0 HE22 GLN A 58 -4.478 2.849 -12.715 1.00 2.76 H new ATOM 940 N CYS A 59 1.303 1.227 -9.924 1.00 0.88 N ATOM 941 CA CYS A 59 2.730 1.018 -10.143 1.00 0.96 C ATOM 942 C CYS A 59 3.103 -0.454 -9.987 1.00 0.88 C ATOM 943 O CYS A 59 2.253 -1.296 -9.710 1.00 0.84 O ATOM 944 CB CYS A 59 3.560 1.922 -9.218 1.00 1.04 C ATOM 945 SG CYS A 59 3.693 1.242 -7.544 1.00 0.90 S ATOM 0 H CYS A 59 0.856 0.493 -9.375 1.00 0.88 H new ATOM 0 HA CYS A 59 2.963 1.298 -11.170 1.00 0.96 H new ATOM 0 HB2 CYS A 59 4.558 2.051 -9.637 1.00 1.04 H new ATOM 0 HB3 CYS A 59 3.103 2.911 -9.172 1.00 1.04 H new ATOM 0 HG CYS A 59 4.393 0.147 -7.575 1.00 0.90 H new ATOM 951 N SER A 60 4.383 -0.771 -10.193 1.00 0.92 N ATOM 952 CA SER A 60 4.929 -2.114 -10.126 1.00 0.90 C ATOM 953 C SER A 60 5.330 -2.455 -8.681 1.00 0.80 C ATOM 954 O SER A 60 5.529 -1.547 -7.871 1.00 0.87 O ATOM 955 CB SER A 60 6.130 -2.129 -11.076 1.00 1.05 C ATOM 956 OG SER A 60 6.891 -0.952 -10.876 1.00 1.17 O ATOM 0 H SER A 60 5.087 -0.069 -10.419 1.00 0.92 H new ATOM 0 HA SER A 60 4.201 -2.869 -10.423 1.00 0.90 H new ATOM 0 HB2 SER A 60 6.744 -3.010 -10.892 1.00 1.05 H new ATOM 0 HB3 SER A 60 5.791 -2.187 -12.110 1.00 1.05 H new ATOM 0 HG SER A 60 7.685 -1.163 -10.341 1.00 1.17 H new ATOM 962 N PRO A 61 5.422 -3.747 -8.324 1.00 0.72 N ATOM 963 CA PRO A 61 5.813 -4.181 -6.988 1.00 0.65 C ATOM 964 C PRO A 61 7.294 -3.905 -6.736 1.00 0.67 C ATOM 965 O PRO A 61 7.674 -3.454 -5.656 1.00 0.69 O ATOM 966 CB PRO A 61 5.503 -5.682 -6.951 1.00 0.77 C ATOM 967 CG PRO A 61 5.626 -6.117 -8.411 1.00 0.83 C ATOM 968 CD PRO A 61 5.105 -4.893 -9.165 1.00 0.80 C ATOM 0 HA PRO A 61 5.276 -3.643 -6.207 1.00 0.65 H new ATOM 0 HB2 PRO A 61 6.205 -6.220 -6.313 1.00 0.77 H new ATOM 0 HB3 PRO A 61 4.504 -5.874 -6.559 1.00 0.77 H new ATOM 0 HG2 PRO A 61 6.656 -6.351 -8.679 1.00 0.83 H new ATOM 0 HG3 PRO A 61 5.032 -7.006 -8.621 1.00 0.83 H new ATOM 0 HD2 PRO A 61 5.579 -4.804 -10.142 1.00 0.80 H new ATOM 0 HD3 PRO A 61 4.031 -4.967 -9.337 1.00 0.80 H new ATOM 976 N ASP A 62 8.119 -4.181 -7.748 1.00 0.85 N ATOM 977 CA ASP A 62 9.570 -4.076 -7.734 1.00 1.12 C ATOM 978 C ASP A 62 10.052 -2.790 -7.049 1.00 1.10 C ATOM 979 O ASP A 62 10.999 -2.817 -6.265 1.00 1.35 O ATOM 980 CB ASP A 62 10.079 -4.202 -9.178 1.00 1.48 C ATOM 981 CG ASP A 62 10.026 -2.885 -9.939 1.00 1.82 C ATOM 982 OD1 ASP A 62 8.941 -2.263 -9.922 1.00 2.62 O ATOM 983 OD2 ASP A 62 11.089 -2.504 -10.476 1.00 2.53 O ATOM 0 H ASP A 62 7.766 -4.502 -8.650 1.00 0.85 H new ATOM 0 HA ASP A 62 9.987 -4.887 -7.137 1.00 1.12 H new ATOM 0 HB2 ASP A 62 11.106 -4.568 -9.166 1.00 1.48 H new ATOM 0 HB3 ASP A 62 9.481 -4.945 -9.705 1.00 1.48 H new ATOM 988 N TYR A 63 9.363 -1.682 -7.324 1.00 0.96 N ATOM 989 CA TYR A 63 9.538 -0.360 -6.750 1.00 1.04 C ATOM 990 C TYR A 63 9.804 -0.442 -5.251 1.00 1.19 C ATOM 991 O TYR A 63 10.725 0.189 -4.735 1.00 1.55 O ATOM 992 CB TYR A 63 8.261 0.441 -7.052 1.00 0.92 C ATOM 993 CG TYR A 63 8.127 1.796 -6.378 1.00 1.00 C ATOM 994 CD1 TYR A 63 8.816 2.904 -6.902 1.00 2.15 C ATOM 995 CD2 TYR A 63 7.084 2.015 -5.456 1.00 1.85 C ATOM 996 CE1 TYR A 63 8.505 4.198 -6.450 1.00 2.24 C ATOM 997 CE2 TYR A 63 6.889 3.287 -4.893 1.00 1.90 C ATOM 998 CZ TYR A 63 7.661 4.369 -5.338 1.00 1.29 C ATOM 999 OH TYR A 63 7.391 5.620 -4.877 1.00 1.54 O ATOM 0 H TYR A 63 8.609 -1.694 -8.010 1.00 0.96 H new ATOM 0 HA TYR A 63 10.405 0.135 -7.187 1.00 1.04 H new ATOM 0 HB2 TYR A 63 8.201 0.590 -8.130 1.00 0.92 H new ATOM 0 HB3 TYR A 63 7.403 -0.167 -6.766 1.00 0.92 H new ATOM 0 HD1 TYR A 63 9.582 2.761 -7.650 1.00 2.15 H new ATOM 0 HD2 TYR A 63 6.431 1.200 -5.181 1.00 1.85 H new ATOM 0 HE1 TYR A 63 8.914 5.060 -6.956 1.00 2.24 H new ATOM 0 HE2 TYR A 63 6.148 3.431 -4.121 1.00 1.90 H new ATOM 0 HH TYR A 63 6.791 5.561 -4.104 1.00 1.54 H new ATOM 1009 N LEU A 64 8.984 -1.231 -4.567 1.00 1.11 N ATOM 1010 CA LEU A 64 9.001 -1.367 -3.118 1.00 1.39 C ATOM 1011 C LEU A 64 10.075 -2.338 -2.639 1.00 1.61 C ATOM 1012 O LEU A 64 10.501 -2.249 -1.491 1.00 1.79 O ATOM 1013 CB LEU A 64 7.608 -1.803 -2.668 1.00 1.44 C ATOM 1014 CG LEU A 64 6.622 -0.693 -3.062 1.00 1.35 C ATOM 1015 CD1 LEU A 64 5.513 -1.224 -3.977 1.00 1.47 C ATOM 1016 CD2 LEU A 64 6.004 -0.064 -1.812 1.00 1.45 C ATOM 0 H LEU A 64 8.272 -1.807 -5.017 1.00 1.11 H new ATOM 0 HA LEU A 64 9.255 -0.407 -2.670 1.00 1.39 H new ATOM 0 HB2 LEU A 64 7.331 -2.746 -3.140 1.00 1.44 H new ATOM 0 HB3 LEU A 64 7.588 -1.968 -1.591 1.00 1.44 H new ATOM 0 HG LEU A 64 7.181 0.065 -3.611 1.00 1.35 H new ATOM 0 HD11 LEU A 64 4.834 -0.411 -4.235 1.00 1.47 H new ATOM 0 HD12 LEU A 64 5.955 -1.630 -4.887 1.00 1.47 H new ATOM 0 HD13 LEU A 64 4.960 -2.009 -3.461 1.00 1.47 H new ATOM 0 HD21 LEU A 64 5.307 0.721 -2.106 1.00 1.45 H new ATOM 0 HD22 LEU A 64 5.472 -0.828 -1.245 1.00 1.45 H new ATOM 0 HD23 LEU A 64 6.792 0.364 -1.192 1.00 1.45 H new