USER MOD reduce.3.24.130724 H: found=0, std=0, add=492, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 491 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 24 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 26 SER OG : rot 180:sc= -0.0836 USER MOD Single : A 10 HIS : no HD1:sc= -0.546 X(o=-0.55,f=-0.23) USER MOD Single : A 19 LYS NZ :NH3+ 159:sc= -0.0181 (180deg=-0.243) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 158:sc= -0.213 (180deg=-1.02) USER MOD Single : A 29 SER OG : rot -11:sc= -1.67! USER MOD Single : A 31 GLN : amide:sc= -1.16 K(o=-1.2,f=-0.037) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot -140:sc= 0 USER MOD Single : A 41 ASN : amide:sc= -2.24 K(o=-2.2,f=-4.7!) USER MOD Single : A 46 HIS : no HD1:sc= -0.662 K(o=-0.66,f=-2.5!) USER MOD Single : A 49 LYS NZ :NH3+ -138:sc= -0.0878 (180deg=-0.778) USER MOD Single : A 52 GLN : amide:sc= -0.0257 X(o=-0.026,f=0) USER MOD Single : A 56 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 60 THR OG1 : rot 160:sc= -0.891 USER MOD Single : A 61 LYS NZ :NH3+ -171:sc= -3.33! (180deg=-3.58!) USER MOD ----------------------------------------------------------------- ATOM 110 N ASP A 8 10.225 3.152 -0.086 1.00 0.00 N ATOM 111 CA ASP A 8 8.797 2.834 -0.363 1.00 0.00 C ATOM 112 C ASP A 8 8.225 3.733 -1.457 1.00 0.00 C ATOM 113 O ASP A 8 8.722 4.802 -1.742 1.00 0.00 O ATOM 114 CB ASP A 8 7.984 3.050 0.912 1.00 0.00 C ATOM 115 CG ASP A 8 8.658 2.321 2.075 1.00 0.00 C ATOM 116 OD1 ASP A 8 8.968 1.153 1.916 1.00 0.00 O ATOM 117 OD2 ASP A 8 8.852 2.945 3.106 1.00 0.00 O ATOM 0 HA ASP A 8 8.740 1.798 -0.697 1.00 0.00 H new ATOM 0 HB2 ASP A 8 7.908 4.115 1.131 1.00 0.00 H new ATOM 0 HB3 ASP A 8 6.968 2.679 0.776 1.00 0.00 H new ATOM 122 N TRP A 9 7.140 3.299 -2.034 1.00 0.00 N ATOM 123 CA TRP A 9 6.453 4.090 -3.089 1.00 0.00 C ATOM 124 C TRP A 9 5.838 5.317 -2.412 1.00 0.00 C ATOM 125 O TRP A 9 4.965 5.181 -1.581 1.00 0.00 O ATOM 126 CB TRP A 9 5.327 3.226 -3.673 1.00 0.00 C ATOM 127 CG TRP A 9 5.890 2.180 -4.590 1.00 0.00 C ATOM 128 CD1 TRP A 9 6.943 1.370 -4.312 1.00 0.00 C ATOM 129 CD2 TRP A 9 5.376 1.745 -5.883 1.00 0.00 C ATOM 130 NE1 TRP A 9 7.158 0.526 -5.388 1.00 0.00 N ATOM 131 CE2 TRP A 9 6.209 0.700 -6.374 1.00 0.00 C ATOM 132 CE3 TRP A 9 4.289 2.165 -6.686 1.00 0.00 C ATOM 133 CZ2 TRP A 9 5.969 0.093 -7.615 1.00 0.00 C ATOM 134 CZ3 TRP A 9 4.042 1.553 -7.933 1.00 0.00 C ATOM 135 CH2 TRP A 9 4.881 0.519 -8.395 1.00 0.00 C ATOM 0 H TRP A 9 6.692 2.410 -1.813 1.00 0.00 H new ATOM 0 HA TRP A 9 7.142 4.390 -3.878 1.00 0.00 H new ATOM 0 HB2 TRP A 9 4.770 2.749 -2.866 1.00 0.00 H new ATOM 0 HB3 TRP A 9 4.623 3.855 -4.218 1.00 0.00 H new ATOM 0 HD1 TRP A 9 7.520 1.382 -3.399 1.00 0.00 H new ATOM 0 HE1 TRP A 9 7.925 -0.144 -5.445 1.00 0.00 H new ATOM 0 HE3 TRP A 9 3.644 2.960 -6.342 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 6.616 -0.696 -7.969 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 3.207 1.878 -8.536 1.00 0.00 H new ATOM 0 HH2 TRP A 9 4.687 0.053 -9.350 1.00 0.00 H new ATOM 146 N HIS A 10 6.282 6.505 -2.754 1.00 0.00 N ATOM 147 CA HIS A 10 5.718 7.742 -2.115 1.00 0.00 C ATOM 148 C HIS A 10 4.212 7.581 -1.894 1.00 0.00 C ATOM 149 O HIS A 10 3.536 6.913 -2.651 1.00 0.00 O ATOM 150 CB HIS A 10 5.976 8.950 -3.018 1.00 0.00 C ATOM 151 CG HIS A 10 7.443 9.032 -3.340 1.00 0.00 C ATOM 152 ND1 HIS A 10 8.418 8.974 -2.356 1.00 0.00 N ATOM 153 CD2 HIS A 10 8.117 9.166 -4.528 1.00 0.00 C ATOM 154 CE1 HIS A 10 9.614 9.073 -2.965 1.00 0.00 C ATOM 155 NE2 HIS A 10 9.488 9.192 -4.289 1.00 0.00 N ATOM 0 H HIS A 10 7.011 6.673 -3.448 1.00 0.00 H new ATOM 0 HA HIS A 10 6.204 7.896 -1.152 1.00 0.00 H new ATOM 0 HB2 HIS A 10 5.396 8.861 -3.936 1.00 0.00 H new ATOM 0 HB3 HIS A 10 5.650 9.864 -2.522 1.00 0.00 H new ATOM 0 HD2 HIS A 10 7.654 9.240 -5.501 1.00 0.00 H new ATOM 0 HE1 HIS A 10 10.561 9.058 -2.446 1.00 0.00 H new ATOM 0 HE2 HIS A 10 10.235 9.282 -4.977 1.00 0.00 H new ATOM 163 N ARG A 11 3.686 8.168 -0.851 1.00 0.00 N ATOM 164 CA ARG A 11 2.226 8.035 -0.567 1.00 0.00 C ATOM 165 C ARG A 11 1.425 8.209 -1.861 1.00 0.00 C ATOM 166 O ARG A 11 0.463 7.509 -2.100 1.00 0.00 O ATOM 167 CB ARG A 11 1.800 9.113 0.441 1.00 0.00 C ATOM 168 CG ARG A 11 0.341 8.868 0.921 1.00 0.00 C ATOM 169 CD ARG A 11 0.324 8.369 2.374 1.00 0.00 C ATOM 170 NE ARG A 11 0.534 9.518 3.301 1.00 0.00 N ATOM 171 CZ ARG A 11 0.247 9.396 4.568 1.00 0.00 C ATOM 172 NH1 ARG A 11 -0.222 8.266 5.025 1.00 0.00 N ATOM 173 NH2 ARG A 11 0.427 10.403 5.379 1.00 0.00 N ATOM 0 H ARG A 11 4.206 8.735 -0.182 1.00 0.00 H new ATOM 0 HA ARG A 11 2.032 7.046 -0.153 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.476 9.106 1.296 1.00 0.00 H new ATOM 0 HB3 ARG A 11 1.877 10.099 -0.018 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.233 9.791 0.842 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -0.142 8.136 0.274 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -0.627 7.883 2.591 1.00 0.00 H new ATOM 0 HD3 ARG A 11 1.104 7.622 2.522 1.00 0.00 H new ATOM 0 HE ARG A 11 0.902 10.400 2.944 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.364 7.479 4.392 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -0.446 8.170 6.015 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.792 11.286 5.022 1.00 0.00 H new ATOM 0 HH22 ARG A 11 0.202 10.307 6.369 1.00 0.00 H new ATOM 187 N ALA A 12 1.818 9.136 -2.692 1.00 0.00 N ATOM 188 CA ALA A 12 1.081 9.362 -3.971 1.00 0.00 C ATOM 189 C ALA A 12 1.514 8.334 -5.019 1.00 0.00 C ATOM 190 O ALA A 12 0.783 8.043 -5.943 1.00 0.00 O ATOM 191 CB ALA A 12 1.371 10.772 -4.487 1.00 0.00 C ATOM 0 H ALA A 12 2.619 9.749 -2.541 1.00 0.00 H new ATOM 0 HA ALA A 12 0.012 9.252 -3.788 1.00 0.00 H new ATOM 0 HB1 ALA A 12 0.833 10.936 -5.420 1.00 0.00 H new ATOM 0 HB2 ALA A 12 1.046 11.504 -3.748 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.441 10.883 -4.661 1.00 0.00 H new ATOM 197 N ASP A 13 2.684 7.765 -4.883 1.00 0.00 N ATOM 198 CA ASP A 13 3.119 6.745 -5.881 1.00 0.00 C ATOM 199 C ASP A 13 2.224 5.532 -5.699 1.00 0.00 C ATOM 200 O ASP A 13 1.954 4.789 -6.622 1.00 0.00 O ATOM 201 CB ASP A 13 4.577 6.352 -5.633 1.00 0.00 C ATOM 202 CG ASP A 13 5.506 7.412 -6.228 1.00 0.00 C ATOM 203 OD1 ASP A 13 5.000 8.411 -6.712 1.00 0.00 O ATOM 204 OD2 ASP A 13 6.708 7.205 -6.193 1.00 0.00 O ATOM 0 H ASP A 13 3.349 7.959 -4.134 1.00 0.00 H new ATOM 0 HA ASP A 13 3.043 7.141 -6.894 1.00 0.00 H new ATOM 0 HB2 ASP A 13 4.760 6.254 -4.563 1.00 0.00 H new ATOM 0 HB3 ASP A 13 4.783 5.381 -6.082 1.00 0.00 H new ATOM 209 N VAL A 14 1.736 5.348 -4.509 1.00 0.00 N ATOM 210 CA VAL A 14 0.829 4.207 -4.247 1.00 0.00 C ATOM 211 C VAL A 14 -0.563 4.568 -4.777 1.00 0.00 C ATOM 212 O VAL A 14 -1.096 3.896 -5.637 1.00 0.00 O ATOM 213 CB VAL A 14 0.775 3.947 -2.736 1.00 0.00 C ATOM 214 CG1 VAL A 14 -0.310 2.917 -2.420 1.00 0.00 C ATOM 215 CG2 VAL A 14 2.126 3.408 -2.263 1.00 0.00 C ATOM 0 H VAL A 14 1.928 5.943 -3.703 1.00 0.00 H new ATOM 0 HA VAL A 14 1.186 3.305 -4.745 1.00 0.00 H new ATOM 0 HB VAL A 14 0.547 4.882 -2.224 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.341 2.739 -1.345 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -1.277 3.293 -2.753 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.087 1.983 -2.936 1.00 0.00 H new ATOM 0 HG21 VAL A 14 2.088 3.223 -1.189 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.349 2.477 -2.784 1.00 0.00 H new ATOM 0 HG23 VAL A 14 2.905 4.139 -2.478 1.00 0.00 H new ATOM 225 N ILE A 15 -1.156 5.634 -4.291 1.00 0.00 N ATOM 226 CA ILE A 15 -2.511 6.017 -4.791 1.00 0.00 C ATOM 227 C ILE A 15 -2.437 6.298 -6.299 1.00 0.00 C ATOM 228 O ILE A 15 -3.172 5.741 -7.080 1.00 0.00 O ATOM 229 CB ILE A 15 -3.053 7.300 -4.098 1.00 0.00 C ATOM 230 CG1 ILE A 15 -2.717 7.382 -2.577 1.00 0.00 C ATOM 231 CG2 ILE A 15 -4.574 7.355 -4.281 1.00 0.00 C ATOM 232 CD1 ILE A 15 -2.584 6.003 -1.920 1.00 0.00 C ATOM 0 H ILE A 15 -0.763 6.248 -3.577 1.00 0.00 H new ATOM 0 HA ILE A 15 -3.181 5.187 -4.568 1.00 0.00 H new ATOM 0 HB ILE A 15 -2.559 8.149 -4.571 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -1.786 7.933 -2.445 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -3.497 7.948 -2.068 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -4.966 8.251 -3.799 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -4.812 7.381 -5.344 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -5.027 6.472 -3.830 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -2.350 6.125 -0.862 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -3.523 5.459 -2.023 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -1.785 5.444 -2.406 1.00 0.00 H new ATOM 244 N ALA A 16 -1.569 7.185 -6.706 1.00 0.00 N ATOM 245 CA ALA A 16 -1.466 7.518 -8.155 1.00 0.00 C ATOM 246 C ALA A 16 -1.238 6.245 -8.968 1.00 0.00 C ATOM 247 O ALA A 16 -2.029 5.886 -9.818 1.00 0.00 O ATOM 248 CB ALA A 16 -0.298 8.478 -8.373 1.00 0.00 C ATOM 0 H ALA A 16 -0.927 7.693 -6.097 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.394 7.988 -8.481 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.221 8.723 -9.432 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.465 9.391 -7.801 1.00 0.00 H new ATOM 0 HB3 ALA A 16 0.627 8.007 -8.041 1.00 0.00 H new ATOM 254 N GLY A 17 -0.157 5.568 -8.717 1.00 0.00 N ATOM 255 CA GLY A 17 0.142 4.322 -9.472 1.00 0.00 C ATOM 256 C GLY A 17 -1.096 3.425 -9.526 1.00 0.00 C ATOM 257 O GLY A 17 -1.532 3.012 -10.580 1.00 0.00 O ATOM 0 H GLY A 17 0.538 5.825 -8.016 1.00 0.00 H new ATOM 0 HA2 GLY A 17 0.464 4.570 -10.483 1.00 0.00 H new ATOM 0 HA3 GLY A 17 0.965 3.789 -8.996 1.00 0.00 H new ATOM 261 N LEU A 18 -1.661 3.112 -8.394 1.00 0.00 N ATOM 262 CA LEU A 18 -2.866 2.233 -8.368 1.00 0.00 C ATOM 263 C LEU A 18 -4.043 2.941 -9.046 1.00 0.00 C ATOM 264 O LEU A 18 -4.572 2.479 -10.036 1.00 0.00 O ATOM 265 CB LEU A 18 -3.221 1.935 -6.908 1.00 0.00 C ATOM 266 CG LEU A 18 -2.218 0.931 -6.310 1.00 0.00 C ATOM 267 CD1 LEU A 18 -2.221 1.052 -4.785 1.00 0.00 C ATOM 268 CD2 LEU A 18 -2.617 -0.505 -6.680 1.00 0.00 C ATOM 0 H LEU A 18 -1.339 3.429 -7.479 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.658 1.306 -8.902 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.212 2.858 -6.328 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.231 1.531 -6.847 1.00 0.00 H new ATOM 0 HG LEU A 18 -1.228 1.152 -6.709 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.511 0.341 -4.362 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.935 2.064 -4.500 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -3.220 0.837 -4.405 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -1.899 -1.204 -6.251 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -3.611 -0.719 -6.288 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.624 -0.613 -7.765 1.00 0.00 H new ATOM 280 N LYS A 19 -4.455 4.057 -8.516 1.00 0.00 N ATOM 281 CA LYS A 19 -5.601 4.798 -9.117 1.00 0.00 C ATOM 282 C LYS A 19 -5.345 5.011 -10.609 1.00 0.00 C ATOM 283 O LYS A 19 -6.227 5.389 -11.354 1.00 0.00 O ATOM 284 CB LYS A 19 -5.740 6.158 -8.425 1.00 0.00 C ATOM 285 CG LYS A 19 -7.065 6.818 -8.833 1.00 0.00 C ATOM 286 CD LYS A 19 -7.271 8.130 -8.049 1.00 0.00 C ATOM 287 CE LYS A 19 -6.573 9.293 -8.766 1.00 0.00 C ATOM 288 NZ LYS A 19 -7.354 9.667 -9.979 1.00 0.00 N ATOM 0 H LYS A 19 -4.046 4.491 -7.688 1.00 0.00 H new ATOM 0 HA LYS A 19 -6.518 4.223 -8.985 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -5.705 6.031 -7.343 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -4.904 6.802 -8.697 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -7.063 7.022 -9.904 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.894 6.137 -8.640 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -8.336 8.340 -7.952 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -6.873 8.025 -7.040 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -6.488 10.149 -8.097 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -5.560 9.006 -9.047 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -7.112 10.638 -10.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -7.125 9.013 -10.754 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -8.371 9.612 -9.768 1.00 0.00 H new ATOM 302 N LYS A 20 -4.147 4.761 -11.059 1.00 0.00 N ATOM 303 CA LYS A 20 -3.857 4.946 -12.507 1.00 0.00 C ATOM 304 C LYS A 20 -4.806 4.061 -13.295 1.00 0.00 C ATOM 305 O LYS A 20 -5.189 4.369 -14.406 1.00 0.00 O ATOM 306 CB LYS A 20 -2.404 4.569 -12.810 1.00 0.00 C ATOM 307 CG LYS A 20 -2.034 5.027 -14.226 1.00 0.00 C ATOM 308 CD LYS A 20 -0.514 4.948 -14.416 1.00 0.00 C ATOM 309 CE LYS A 20 -0.007 3.555 -14.026 1.00 0.00 C ATOM 310 NZ LYS A 20 1.310 3.309 -14.679 1.00 0.00 N ATOM 0 H LYS A 20 -3.363 4.439 -10.492 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.998 5.990 -12.787 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.739 5.033 -12.082 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.272 3.491 -12.720 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.535 4.400 -14.964 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.378 6.048 -14.389 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.258 5.159 -15.454 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.023 5.706 -13.806 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.092 3.482 -12.943 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.726 2.795 -14.333 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.657 2.364 -14.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.201 3.363 -15.712 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.993 4.028 -14.365 1.00 0.00 H new ATOM 324 N ARG A 21 -5.221 2.980 -12.705 1.00 0.00 N ATOM 325 CA ARG A 21 -6.183 2.081 -13.375 1.00 0.00 C ATOM 326 C ARG A 21 -7.559 2.473 -12.859 1.00 0.00 C ATOM 327 O ARG A 21 -8.177 3.393 -13.353 1.00 0.00 O ATOM 328 CB ARG A 21 -5.885 0.630 -12.992 1.00 0.00 C ATOM 329 CG ARG A 21 -4.545 0.196 -13.598 1.00 0.00 C ATOM 330 CD ARG A 21 -4.051 -1.085 -12.905 1.00 0.00 C ATOM 331 NE ARG A 21 -3.111 -1.831 -13.811 1.00 0.00 N ATOM 332 CZ ARG A 21 -3.484 -2.270 -14.985 1.00 0.00 C ATOM 333 NH1 ARG A 21 -4.731 -2.182 -15.360 1.00 0.00 N ATOM 334 NH2 ARG A 21 -2.610 -2.837 -15.772 1.00 0.00 N ATOM 0 H ARG A 21 -4.929 2.681 -11.775 1.00 0.00 H new ATOM 0 HA ARG A 21 -6.122 2.166 -14.460 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.853 0.530 -11.907 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -6.683 -0.021 -13.349 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -4.659 0.021 -14.668 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.808 0.991 -13.482 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -3.546 -0.832 -11.973 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -4.899 -1.719 -12.647 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.154 -2.000 -13.501 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -5.423 -1.768 -14.736 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -5.013 -2.527 -16.277 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -1.641 -2.936 -15.470 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -2.897 -3.181 -16.689 1.00 0.00 H new ATOM 348 N LYS A 22 -8.030 1.806 -11.846 1.00 0.00 N ATOM 349 CA LYS A 22 -9.351 2.175 -11.266 1.00 0.00 C ATOM 350 C LYS A 22 -9.407 1.733 -9.799 1.00 0.00 C ATOM 351 O LYS A 22 -10.256 0.948 -9.425 1.00 0.00 O ATOM 352 CB LYS A 22 -10.482 1.489 -12.040 1.00 0.00 C ATOM 353 CG LYS A 22 -10.559 2.047 -13.464 1.00 0.00 C ATOM 354 CD LYS A 22 -11.881 1.615 -14.106 1.00 0.00 C ATOM 355 CE LYS A 22 -11.989 2.203 -15.515 1.00 0.00 C ATOM 356 NZ LYS A 22 -10.696 2.016 -16.232 1.00 0.00 N ATOM 0 H LYS A 22 -7.559 1.022 -11.394 1.00 0.00 H new ATOM 0 HA LYS A 22 -9.475 3.256 -11.334 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -10.311 0.413 -12.072 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -11.431 1.646 -11.528 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -10.489 3.135 -13.445 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -9.718 1.684 -14.055 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -11.936 0.527 -14.151 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -12.719 1.952 -13.496 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -12.795 1.715 -16.063 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -12.237 3.263 -15.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -10.859 2.059 -17.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -10.033 2.768 -15.955 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -10.292 1.090 -15.984 1.00 0.00 H new ATOM 370 N LEU A 23 -8.515 2.215 -8.965 1.00 0.00 N ATOM 371 CA LEU A 23 -8.530 1.796 -7.520 1.00 0.00 C ATOM 372 C LEU A 23 -8.378 3.015 -6.607 1.00 0.00 C ATOM 373 O LEU A 23 -7.769 4.006 -6.960 1.00 0.00 O ATOM 374 CB LEU A 23 -7.355 0.852 -7.235 1.00 0.00 C ATOM 375 CG LEU A 23 -7.350 -0.343 -8.201 1.00 0.00 C ATOM 376 CD1 LEU A 23 -5.975 -1.012 -8.159 1.00 0.00 C ATOM 377 CD2 LEU A 23 -8.410 -1.366 -7.779 1.00 0.00 C ATOM 0 H LEU A 23 -7.781 2.876 -9.217 1.00 0.00 H new ATOM 0 HA LEU A 23 -9.480 1.297 -7.327 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -6.417 1.399 -7.325 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.416 0.492 -6.208 1.00 0.00 H new ATOM 0 HG LEU A 23 -7.570 0.011 -9.208 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -5.963 -1.861 -8.842 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -5.212 -0.294 -8.459 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -5.769 -1.358 -7.146 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -8.398 -2.209 -8.470 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -8.193 -1.720 -6.771 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -9.394 -0.898 -7.795 1.00 0.00 H new ATOM 389 N SER A 24 -8.920 2.928 -5.421 1.00 0.00 N ATOM 390 CA SER A 24 -8.812 4.048 -4.441 1.00 0.00 C ATOM 391 C SER A 24 -8.831 3.451 -3.030 1.00 0.00 C ATOM 392 O SER A 24 -9.746 2.740 -2.671 1.00 0.00 O ATOM 393 CB SER A 24 -9.995 5.003 -4.617 1.00 0.00 C ATOM 394 OG SER A 24 -11.179 4.246 -4.832 1.00 0.00 O ATOM 0 H SER A 24 -9.440 2.117 -5.086 1.00 0.00 H new ATOM 0 HA SER A 24 -7.888 4.604 -4.602 1.00 0.00 H new ATOM 0 HB2 SER A 24 -10.106 5.631 -3.733 1.00 0.00 H new ATOM 0 HB3 SER A 24 -9.817 5.670 -5.461 1.00 0.00 H new ATOM 0 HG SER A 24 -11.940 4.853 -4.944 1.00 0.00 H new ATOM 400 N LEU A 25 -7.832 3.715 -2.227 1.00 0.00 N ATOM 401 CA LEU A 25 -7.819 3.128 -0.848 1.00 0.00 C ATOM 402 C LEU A 25 -9.185 3.353 -0.191 1.00 0.00 C ATOM 403 O LEU A 25 -9.552 2.675 0.748 1.00 0.00 O ATOM 404 CB LEU A 25 -6.730 3.794 0.004 1.00 0.00 C ATOM 405 CG LEU A 25 -5.355 3.213 -0.348 1.00 0.00 C ATOM 406 CD1 LEU A 25 -5.100 3.350 -1.852 1.00 0.00 C ATOM 407 CD2 LEU A 25 -4.276 3.967 0.443 1.00 0.00 C ATOM 0 H LEU A 25 -7.033 4.304 -2.460 1.00 0.00 H new ATOM 0 HA LEU A 25 -7.610 2.061 -0.918 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -6.733 4.871 -0.166 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -6.939 3.638 1.062 1.00 0.00 H new ATOM 0 HG LEU A 25 -5.325 2.155 -0.086 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -4.122 2.935 -2.094 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -5.870 2.809 -2.402 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -5.127 4.403 -2.131 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.295 3.560 0.199 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -4.306 5.025 0.182 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.461 3.852 1.511 1.00 0.00 H new ATOM 419 N SER A 26 -9.935 4.300 -0.678 1.00 0.00 N ATOM 420 CA SER A 26 -11.274 4.564 -0.086 1.00 0.00 C ATOM 421 C SER A 26 -12.250 3.476 -0.537 1.00 0.00 C ATOM 422 O SER A 26 -13.090 3.024 0.218 1.00 0.00 O ATOM 423 CB SER A 26 -11.777 5.928 -0.557 1.00 0.00 C ATOM 424 OG SER A 26 -11.997 5.888 -1.962 1.00 0.00 O ATOM 0 H SER A 26 -9.679 4.902 -1.460 1.00 0.00 H new ATOM 0 HA SER A 26 -11.201 4.560 1.002 1.00 0.00 H new ATOM 0 HB2 SER A 26 -12.701 6.186 -0.040 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.048 6.701 -0.313 1.00 0.00 H new ATOM 0 HG SER A 26 -12.321 6.761 -2.267 1.00 0.00 H new ATOM 430 N ALA A 27 -12.144 3.050 -1.766 1.00 0.00 N ATOM 431 CA ALA A 27 -13.061 1.991 -2.273 1.00 0.00 C ATOM 432 C ALA A 27 -12.586 0.623 -1.778 1.00 0.00 C ATOM 433 O ALA A 27 -13.368 -0.202 -1.353 1.00 0.00 O ATOM 434 CB ALA A 27 -13.056 2.009 -3.803 1.00 0.00 C ATOM 0 H ALA A 27 -11.460 3.391 -2.442 1.00 0.00 H new ATOM 0 HA ALA A 27 -14.071 2.177 -1.908 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -13.726 1.235 -4.178 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -13.393 2.983 -4.157 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -12.045 1.821 -4.166 1.00 0.00 H new ATOM 440 N LEU A 28 -11.306 0.379 -1.823 1.00 0.00 N ATOM 441 CA LEU A 28 -10.776 -0.932 -1.355 1.00 0.00 C ATOM 442 C LEU A 28 -11.086 -1.102 0.131 1.00 0.00 C ATOM 443 O LEU A 28 -11.248 -2.202 0.623 1.00 0.00 O ATOM 444 CB LEU A 28 -9.255 -0.962 -1.570 1.00 0.00 C ATOM 445 CG LEU A 28 -8.943 -1.333 -3.022 1.00 0.00 C ATOM 446 CD1 LEU A 28 -9.725 -0.421 -3.973 1.00 0.00 C ATOM 447 CD2 LEU A 28 -7.441 -1.172 -3.275 1.00 0.00 C ATOM 0 H LEU A 28 -10.602 1.033 -2.165 1.00 0.00 H new ATOM 0 HA LEU A 28 -11.242 -1.742 -1.916 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -8.826 0.012 -1.334 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -8.797 -1.684 -0.894 1.00 0.00 H new ATOM 0 HG LEU A 28 -9.235 -2.368 -3.201 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -9.498 -0.691 -5.004 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -10.794 -0.539 -3.794 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -9.440 0.617 -3.798 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.216 -1.436 -4.308 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.150 -0.137 -3.093 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.887 -1.828 -2.604 1.00 0.00 H new ATOM 459 N SER A 29 -11.171 -0.023 0.847 1.00 0.00 N ATOM 460 CA SER A 29 -11.461 -0.115 2.305 1.00 0.00 C ATOM 461 C SER A 29 -12.893 -0.616 2.532 1.00 0.00 C ATOM 462 O SER A 29 -13.116 -1.600 3.210 1.00 0.00 O ATOM 463 CB SER A 29 -11.309 1.264 2.945 1.00 0.00 C ATOM 464 OG SER A 29 -11.975 2.231 2.141 1.00 0.00 O ATOM 0 H SER A 29 -11.052 0.924 0.488 1.00 0.00 H new ATOM 0 HA SER A 29 -10.759 -0.815 2.757 1.00 0.00 H new ATOM 0 HB2 SER A 29 -11.729 1.259 3.951 1.00 0.00 H new ATOM 0 HB3 SER A 29 -10.254 1.519 3.041 1.00 0.00 H new ATOM 0 HG SER A 29 -12.217 1.830 1.280 1.00 0.00 H new ATOM 470 N ARG A 30 -13.868 0.068 1.993 1.00 0.00 N ATOM 471 CA ARG A 30 -15.282 -0.363 2.200 1.00 0.00 C ATOM 472 C ARG A 30 -15.582 -1.660 1.441 1.00 0.00 C ATOM 473 O ARG A 30 -16.532 -2.354 1.745 1.00 0.00 O ATOM 474 CB ARG A 30 -16.230 0.737 1.716 1.00 0.00 C ATOM 475 CG ARG A 30 -15.905 1.100 0.263 1.00 0.00 C ATOM 476 CD ARG A 30 -16.968 2.057 -0.277 1.00 0.00 C ATOM 477 NE ARG A 30 -16.832 2.172 -1.756 1.00 0.00 N ATOM 478 CZ ARG A 30 -17.809 2.667 -2.463 1.00 0.00 C ATOM 479 NH1 ARG A 30 -18.909 3.050 -1.874 1.00 0.00 N ATOM 480 NH2 ARG A 30 -17.688 2.779 -3.757 1.00 0.00 N ATOM 0 H ARG A 30 -13.747 0.903 1.420 1.00 0.00 H new ATOM 0 HA ARG A 30 -15.430 -0.543 3.265 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -17.263 0.399 1.794 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -16.134 1.618 2.351 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -14.920 1.564 0.205 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -15.869 0.198 -0.348 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -17.963 1.694 -0.020 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -16.858 3.038 0.186 1.00 0.00 H new ATOM 0 HE ARG A 30 -15.975 1.864 -2.215 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -19.003 2.962 -0.862 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -19.675 3.438 -2.426 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -16.828 2.479 -4.217 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -18.453 3.166 -4.309 1.00 0.00 H new ATOM 494 N GLN A 31 -14.803 -1.993 0.448 1.00 0.00 N ATOM 495 CA GLN A 31 -15.086 -3.239 -0.322 1.00 0.00 C ATOM 496 C GLN A 31 -14.914 -4.467 0.583 1.00 0.00 C ATOM 497 O GLN A 31 -15.597 -5.459 0.417 1.00 0.00 O ATOM 498 CB GLN A 31 -14.123 -3.323 -1.523 1.00 0.00 C ATOM 499 CG GLN A 31 -14.735 -2.608 -2.736 1.00 0.00 C ATOM 500 CD GLN A 31 -13.796 -2.734 -3.938 1.00 0.00 C ATOM 501 OE1 GLN A 31 -13.853 -3.705 -4.669 1.00 0.00 O ATOM 502 NE2 GLN A 31 -12.932 -1.785 -4.179 1.00 0.00 N ATOM 0 H GLN A 31 -13.989 -1.462 0.138 1.00 0.00 H new ATOM 0 HA GLN A 31 -16.114 -3.218 -0.684 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -13.167 -2.867 -1.266 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -13.923 -4.366 -1.768 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -15.706 -3.042 -2.974 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -14.904 -1.557 -2.503 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -12.884 -0.971 -3.566 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -12.305 -1.858 -4.980 1.00 0.00 H new ATOM 511 N PHE A 32 -14.019 -4.414 1.537 1.00 0.00 N ATOM 512 CA PHE A 32 -13.812 -5.588 2.449 1.00 0.00 C ATOM 513 C PHE A 32 -14.483 -5.312 3.801 1.00 0.00 C ATOM 514 O PHE A 32 -14.804 -6.226 4.534 1.00 0.00 O ATOM 515 CB PHE A 32 -12.308 -5.822 2.646 1.00 0.00 C ATOM 516 CG PHE A 32 -11.740 -6.448 1.392 1.00 0.00 C ATOM 517 CD1 PHE A 32 -11.310 -5.632 0.328 1.00 0.00 C ATOM 518 CD2 PHE A 32 -11.662 -7.850 1.279 1.00 0.00 C ATOM 519 CE1 PHE A 32 -10.802 -6.218 -0.847 1.00 0.00 C ATOM 520 CE2 PHE A 32 -11.152 -8.435 0.105 1.00 0.00 C ATOM 521 CZ PHE A 32 -10.721 -7.619 -0.958 1.00 0.00 C ATOM 0 H PHE A 32 -13.421 -3.610 1.726 1.00 0.00 H new ATOM 0 HA PHE A 32 -14.257 -6.479 2.007 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -11.805 -4.879 2.857 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -12.137 -6.474 3.503 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -11.370 -4.557 0.413 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -11.994 -8.476 2.094 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -10.474 -5.592 -1.664 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -11.091 -9.510 0.020 1.00 0.00 H new ATOM 0 HZ PHE A 32 -10.328 -8.068 -1.858 1.00 0.00 H new ATOM 531 N GLY A 33 -14.713 -4.058 4.127 1.00 0.00 N ATOM 532 CA GLY A 33 -15.384 -3.711 5.423 1.00 0.00 C ATOM 533 C GLY A 33 -14.459 -2.862 6.293 1.00 0.00 C ATOM 534 O GLY A 33 -14.878 -1.883 6.880 1.00 0.00 O ATOM 0 H GLY A 33 -14.463 -3.257 3.547 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -16.308 -3.168 5.227 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -15.657 -4.623 5.954 1.00 0.00 H new ATOM 538 N TYR A 34 -13.211 -3.223 6.391 1.00 0.00 N ATOM 539 CA TYR A 34 -12.278 -2.429 7.242 1.00 0.00 C ATOM 540 C TYR A 34 -12.449 -0.933 6.956 1.00 0.00 C ATOM 541 O TYR A 34 -12.392 -0.489 5.825 1.00 0.00 O ATOM 542 CB TYR A 34 -10.834 -2.852 6.964 1.00 0.00 C ATOM 543 CG TYR A 34 -10.740 -4.366 6.963 1.00 0.00 C ATOM 544 CD1 TYR A 34 -11.181 -5.108 8.082 1.00 0.00 C ATOM 545 CD2 TYR A 34 -10.220 -5.038 5.840 1.00 0.00 C ATOM 546 CE1 TYR A 34 -11.101 -6.513 8.072 1.00 0.00 C ATOM 547 CE2 TYR A 34 -10.143 -6.442 5.833 1.00 0.00 C ATOM 548 CZ TYR A 34 -10.584 -7.180 6.948 1.00 0.00 C ATOM 549 OH TYR A 34 -10.508 -8.558 6.939 1.00 0.00 O ATOM 0 H TYR A 34 -12.797 -4.029 5.922 1.00 0.00 H new ATOM 0 HA TYR A 34 -12.509 -2.616 8.291 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -10.507 -2.456 6.002 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -10.170 -2.437 7.722 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -11.580 -4.596 8.946 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -9.880 -4.475 4.984 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -11.437 -7.079 8.928 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -9.745 -6.955 4.970 1.00 0.00 H new ATOM 0 HH TYR A 34 -10.128 -8.859 6.087 1.00 0.00 H new ATOM 559 N ALA A 35 -12.684 -0.161 7.982 1.00 0.00 N ATOM 560 CA ALA A 35 -12.883 1.306 7.801 1.00 0.00 C ATOM 561 C ALA A 35 -11.715 1.891 6.976 1.00 0.00 C ATOM 562 O ALA A 35 -10.667 1.284 6.896 1.00 0.00 O ATOM 563 CB ALA A 35 -12.946 1.968 9.195 1.00 0.00 C ATOM 0 H ALA A 35 -12.747 -0.487 8.947 1.00 0.00 H new ATOM 0 HA ALA A 35 -13.812 1.499 7.265 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -13.091 3.042 9.081 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -13.777 1.547 9.760 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -12.014 1.782 9.728 1.00 0.00 H new ATOM 569 N PRO A 36 -11.916 3.063 6.395 1.00 0.00 N ATOM 570 CA PRO A 36 -10.862 3.718 5.593 1.00 0.00 C ATOM 571 C PRO A 36 -9.611 3.953 6.454 1.00 0.00 C ATOM 572 O PRO A 36 -8.525 4.144 5.944 1.00 0.00 O ATOM 573 CB PRO A 36 -11.485 5.056 5.127 1.00 0.00 C ATOM 574 CG PRO A 36 -12.892 5.167 5.783 1.00 0.00 C ATOM 575 CD PRO A 36 -13.187 3.821 6.480 1.00 0.00 C ATOM 0 HA PRO A 36 -10.543 3.111 4.745 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -10.856 5.896 5.423 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -11.565 5.085 4.040 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -12.916 5.985 6.503 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -13.650 5.383 5.030 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -13.490 3.970 7.516 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -13.999 3.289 5.984 1.00 0.00 H new ATOM 583 N THR A 37 -9.753 3.946 7.752 1.00 0.00 N ATOM 584 CA THR A 37 -8.569 4.170 8.627 1.00 0.00 C ATOM 585 C THR A 37 -7.644 2.953 8.547 1.00 0.00 C ATOM 586 O THR A 37 -6.436 3.078 8.558 1.00 0.00 O ATOM 587 CB THR A 37 -9.027 4.373 10.075 1.00 0.00 C ATOM 588 OG1 THR A 37 -9.751 3.228 10.504 1.00 0.00 O ATOM 589 CG2 THR A 37 -9.922 5.610 10.162 1.00 0.00 C ATOM 0 H THR A 37 -10.635 3.795 8.242 1.00 0.00 H new ATOM 0 HA THR A 37 -8.034 5.059 8.293 1.00 0.00 H new ATOM 0 HB THR A 37 -8.157 4.514 10.716 1.00 0.00 H new ATOM 0 HG1 THR A 37 -10.044 3.354 11.431 1.00 0.00 H new ATOM 0 HG21 THR A 37 -10.247 5.752 11.193 1.00 0.00 H new ATOM 0 HG22 THR A 37 -9.364 6.487 9.833 1.00 0.00 H new ATOM 0 HG23 THR A 37 -10.794 5.474 9.523 1.00 0.00 H new ATOM 597 N THR A 38 -8.201 1.778 8.462 1.00 0.00 N ATOM 598 CA THR A 38 -7.355 0.553 8.375 1.00 0.00 C ATOM 599 C THR A 38 -6.398 0.672 7.183 1.00 0.00 C ATOM 600 O THR A 38 -5.194 0.665 7.338 1.00 0.00 O ATOM 601 CB THR A 38 -8.263 -0.676 8.196 1.00 0.00 C ATOM 602 OG1 THR A 38 -8.943 -0.931 9.416 1.00 0.00 O ATOM 603 CG2 THR A 38 -7.434 -1.910 7.809 1.00 0.00 C ATOM 0 H THR A 38 -9.207 1.611 8.449 1.00 0.00 H new ATOM 0 HA THR A 38 -6.771 0.443 9.289 1.00 0.00 H new ATOM 0 HB THR A 38 -8.979 -0.473 7.400 1.00 0.00 H new ATOM 0 HG1 THR A 38 -8.982 -1.898 9.573 1.00 0.00 H new ATOM 0 HG21 THR A 38 -8.095 -2.768 7.687 1.00 0.00 H new ATOM 0 HG22 THR A 38 -6.912 -1.718 6.872 1.00 0.00 H new ATOM 0 HG23 THR A 38 -6.707 -2.120 8.593 1.00 0.00 H new ATOM 611 N LEU A 39 -6.928 0.765 5.997 1.00 0.00 N ATOM 612 CA LEU A 39 -6.054 0.874 4.794 1.00 0.00 C ATOM 613 C LEU A 39 -5.013 1.984 5.022 1.00 0.00 C ATOM 614 O LEU A 39 -3.829 1.785 4.838 1.00 0.00 O ATOM 615 CB LEU A 39 -6.939 1.204 3.562 1.00 0.00 C ATOM 616 CG LEU A 39 -7.073 -0.003 2.609 1.00 0.00 C ATOM 617 CD1 LEU A 39 -5.685 -0.475 2.111 1.00 0.00 C ATOM 618 CD2 LEU A 39 -7.808 -1.149 3.324 1.00 0.00 C ATOM 0 H LEU A 39 -7.930 0.770 5.807 1.00 0.00 H new ATOM 0 HA LEU A 39 -5.530 -0.066 4.618 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -7.929 1.512 3.898 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -6.509 2.047 3.022 1.00 0.00 H new ATOM 0 HG LEU A 39 -7.652 0.304 1.738 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -5.809 -1.326 1.442 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -5.194 0.338 1.577 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -5.074 -0.770 2.964 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -7.901 -1.999 2.648 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -7.244 -1.448 4.208 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -8.801 -0.814 3.624 1.00 0.00 H new ATOM 630 N ALA A 40 -5.448 3.150 5.405 1.00 0.00 N ATOM 631 CA ALA A 40 -4.488 4.267 5.631 1.00 0.00 C ATOM 632 C ALA A 40 -3.411 3.843 6.638 1.00 0.00 C ATOM 633 O ALA A 40 -2.234 3.828 6.339 1.00 0.00 O ATOM 634 CB ALA A 40 -5.245 5.482 6.176 1.00 0.00 C ATOM 0 H ALA A 40 -6.428 3.379 5.572 1.00 0.00 H new ATOM 0 HA ALA A 40 -4.009 4.523 4.686 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -4.546 6.301 6.343 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -6.002 5.792 5.456 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -5.726 5.218 7.118 1.00 0.00 H new ATOM 640 N ASN A 41 -3.815 3.511 7.832 1.00 0.00 N ATOM 641 CA ASN A 41 -2.837 3.103 8.887 1.00 0.00 C ATOM 642 C ASN A 41 -1.977 1.924 8.418 1.00 0.00 C ATOM 643 O ASN A 41 -0.964 1.617 9.015 1.00 0.00 O ATOM 644 CB ASN A 41 -3.602 2.697 10.148 1.00 0.00 C ATOM 645 CG ASN A 41 -4.643 3.765 10.479 1.00 0.00 C ATOM 646 OD1 ASN A 41 -4.611 4.850 9.929 1.00 0.00 O ATOM 647 ND2 ASN A 41 -5.573 3.506 11.357 1.00 0.00 N ATOM 0 H ASN A 41 -4.791 3.504 8.128 1.00 0.00 H new ATOM 0 HA ASN A 41 -2.180 3.947 9.094 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -4.089 1.734 9.996 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -2.911 2.577 10.982 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -6.273 4.213 11.582 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -5.600 2.597 11.818 1.00 0.00 H new ATOM 654 N ALA A 42 -2.364 1.251 7.369 1.00 0.00 N ATOM 655 CA ALA A 42 -1.545 0.097 6.899 1.00 0.00 C ATOM 656 C ALA A 42 -0.255 0.609 6.260 1.00 0.00 C ATOM 657 O ALA A 42 0.602 -0.159 5.868 1.00 0.00 O ATOM 658 CB ALA A 42 -2.338 -0.715 5.874 1.00 0.00 C ATOM 0 H ALA A 42 -3.202 1.447 6.822 1.00 0.00 H new ATOM 0 HA ALA A 42 -1.299 -0.539 7.750 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -1.736 -1.557 5.533 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.254 -1.086 6.334 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.590 -0.081 5.024 1.00 0.00 H new ATOM 664 N LEU A 43 -0.110 1.900 6.145 1.00 0.00 N ATOM 665 CA LEU A 43 1.127 2.467 5.530 1.00 0.00 C ATOM 666 C LEU A 43 2.217 2.631 6.598 1.00 0.00 C ATOM 667 O LEU A 43 3.376 2.811 6.280 1.00 0.00 O ATOM 668 CB LEU A 43 0.808 3.838 4.917 1.00 0.00 C ATOM 669 CG LEU A 43 0.018 3.667 3.599 1.00 0.00 C ATOM 670 CD1 LEU A 43 -0.863 4.897 3.360 1.00 0.00 C ATOM 671 CD2 LEU A 43 0.989 3.508 2.418 1.00 0.00 C ATOM 0 H LEU A 43 -0.796 2.590 6.451 1.00 0.00 H new ATOM 0 HA LEU A 43 1.484 1.789 4.755 1.00 0.00 H new ATOM 0 HB2 LEU A 43 0.227 4.433 5.622 1.00 0.00 H new ATOM 0 HB3 LEU A 43 1.733 4.383 4.726 1.00 0.00 H new ATOM 0 HG LEU A 43 -0.606 2.777 3.678 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -1.418 4.772 2.430 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -1.563 5.010 4.188 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -0.236 5.786 3.292 1.00 0.00 H new ATOM 0 HD21 LEU A 43 0.422 3.388 1.495 1.00 0.00 H new ATOM 0 HD22 LEU A 43 1.620 4.394 2.344 1.00 0.00 H new ATOM 0 HD23 LEU A 43 1.614 2.629 2.577 1.00 0.00 H new ATOM 683 N GLU A 44 1.854 2.590 7.863 1.00 0.00 N ATOM 684 CA GLU A 44 2.874 2.767 8.952 1.00 0.00 C ATOM 685 C GLU A 44 2.724 1.681 10.022 1.00 0.00 C ATOM 686 O GLU A 44 3.697 1.223 10.590 1.00 0.00 O ATOM 687 CB GLU A 44 2.671 4.131 9.616 1.00 0.00 C ATOM 688 CG GLU A 44 2.747 5.241 8.566 1.00 0.00 C ATOM 689 CD GLU A 44 2.743 6.603 9.262 1.00 0.00 C ATOM 690 OE1 GLU A 44 3.391 6.723 10.289 1.00 0.00 O ATOM 691 OE2 GLU A 44 2.093 7.502 8.757 1.00 0.00 O ATOM 0 H GLU A 44 0.898 2.442 8.187 1.00 0.00 H new ATOM 0 HA GLU A 44 3.867 2.697 8.507 1.00 0.00 H new ATOM 0 HB2 GLU A 44 1.704 4.160 10.118 1.00 0.00 H new ATOM 0 HB3 GLU A 44 3.432 4.289 10.380 1.00 0.00 H new ATOM 0 HG2 GLU A 44 3.651 5.129 7.968 1.00 0.00 H new ATOM 0 HG3 GLU A 44 1.901 5.168 7.882 1.00 0.00 H new ATOM 698 N ARG A 45 1.521 1.275 10.325 1.00 0.00 N ATOM 699 CA ARG A 45 1.333 0.236 11.379 1.00 0.00 C ATOM 700 C ARG A 45 1.810 -1.124 10.865 1.00 0.00 C ATOM 701 O ARG A 45 1.604 -1.474 9.721 1.00 0.00 O ATOM 702 CB ARG A 45 -0.152 0.142 11.749 1.00 0.00 C ATOM 703 CG ARG A 45 -0.580 1.386 12.548 1.00 0.00 C ATOM 704 CD ARG A 45 -0.033 1.341 13.988 1.00 0.00 C ATOM 705 NE ARG A 45 1.312 1.978 14.037 1.00 0.00 N ATOM 706 CZ ARG A 45 1.806 2.368 15.179 1.00 0.00 C ATOM 707 NH1 ARG A 45 1.112 2.220 16.275 1.00 0.00 N ATOM 708 NH2 ARG A 45 2.993 2.908 15.226 1.00 0.00 N ATOM 0 H ARG A 45 0.663 1.616 9.891 1.00 0.00 H new ATOM 0 HA ARG A 45 1.915 0.514 12.258 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -0.755 0.056 10.845 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -0.331 -0.757 12.338 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -0.219 2.284 12.047 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -1.668 1.449 12.572 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -0.715 1.859 14.662 1.00 0.00 H new ATOM 0 HD3 ARG A 45 0.031 0.308 14.330 1.00 0.00 H new ATOM 0 HE ARG A 45 1.846 2.109 13.178 1.00 0.00 H new ATOM 0 HH11 ARG A 45 0.184 1.799 16.238 1.00 0.00 H new ATOM 0 HH12 ARG A 45 1.498 2.525 17.168 1.00 0.00 H new ATOM 0 HH21 ARG A 45 3.534 3.025 14.369 1.00 0.00 H new ATOM 0 HH22 ARG A 45 3.379 3.213 16.119 1.00 0.00 H new ATOM 722 N HIS A 46 2.433 -1.899 11.713 1.00 0.00 N ATOM 723 CA HIS A 46 2.915 -3.243 11.286 1.00 0.00 C ATOM 724 C HIS A 46 1.710 -4.113 10.931 1.00 0.00 C ATOM 725 O HIS A 46 1.067 -4.681 11.790 1.00 0.00 O ATOM 726 CB HIS A 46 3.691 -3.900 12.432 1.00 0.00 C ATOM 727 CG HIS A 46 4.950 -3.123 12.699 1.00 0.00 C ATOM 728 ND1 HIS A 46 4.945 -1.754 12.921 1.00 0.00 N ATOM 729 CD2 HIS A 46 6.265 -3.510 12.784 1.00 0.00 C ATOM 730 CE1 HIS A 46 6.219 -1.371 13.124 1.00 0.00 C ATOM 731 NE2 HIS A 46 7.064 -2.403 13.052 1.00 0.00 N ATOM 0 H HIS A 46 2.629 -1.658 12.685 1.00 0.00 H new ATOM 0 HA HIS A 46 3.569 -3.139 10.420 1.00 0.00 H new ATOM 0 HB2 HIS A 46 3.074 -3.933 13.330 1.00 0.00 H new ATOM 0 HB3 HIS A 46 3.935 -4.931 12.175 1.00 0.00 H new ATOM 0 HD2 HIS A 46 6.625 -4.521 12.661 1.00 0.00 H new ATOM 0 HE1 HIS A 46 6.521 -0.353 13.321 1.00 0.00 H new ATOM 0 HE2 HIS A 46 8.077 -2.384 13.168 1.00 0.00 H new ATOM 739 N TRP A 47 1.398 -4.219 9.673 1.00 0.00 N ATOM 740 CA TRP A 47 0.232 -5.049 9.260 1.00 0.00 C ATOM 741 C TRP A 47 0.343 -5.334 7.753 1.00 0.00 C ATOM 742 O TRP A 47 -0.399 -4.779 6.968 1.00 0.00 O ATOM 743 CB TRP A 47 -1.056 -4.273 9.563 1.00 0.00 C ATOM 744 CG TRP A 47 -2.245 -5.101 9.205 1.00 0.00 C ATOM 745 CD1 TRP A 47 -2.475 -6.364 9.635 1.00 0.00 C ATOM 746 CD2 TRP A 47 -3.372 -4.746 8.357 1.00 0.00 C ATOM 747 NE1 TRP A 47 -3.664 -6.811 9.092 1.00 0.00 N ATOM 748 CE2 TRP A 47 -4.259 -5.853 8.297 1.00 0.00 C ATOM 749 CE3 TRP A 47 -3.708 -3.579 7.633 1.00 0.00 C ATOM 750 CZ2 TRP A 47 -5.441 -5.808 7.546 1.00 0.00 C ATOM 751 CZ3 TRP A 47 -4.898 -3.529 6.874 1.00 0.00 C ATOM 752 CH2 TRP A 47 -5.760 -4.642 6.832 1.00 0.00 C ATOM 0 H TRP A 47 1.900 -3.766 8.909 1.00 0.00 H new ATOM 0 HA TRP A 47 0.216 -5.994 9.804 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -1.091 -4.008 10.620 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -1.069 -3.340 9.000 1.00 0.00 H new ATOM 0 HD1 TRP A 47 -1.834 -6.930 10.295 1.00 0.00 H new ATOM 0 HE1 TRP A 47 -4.055 -7.738 9.259 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -3.052 -2.722 7.660 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -6.101 -6.663 7.517 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -5.148 -2.634 6.324 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -6.668 -4.598 6.249 1.00 0.00 H new ATOM 763 N PRO A 48 1.302 -6.167 7.388 1.00 0.00 N ATOM 764 CA PRO A 48 1.548 -6.511 5.971 1.00 0.00 C ATOM 765 C PRO A 48 0.306 -7.131 5.304 1.00 0.00 C ATOM 766 O PRO A 48 0.233 -7.214 4.093 1.00 0.00 O ATOM 767 CB PRO A 48 2.735 -7.507 6.002 1.00 0.00 C ATOM 768 CG PRO A 48 3.230 -7.598 7.475 1.00 0.00 C ATOM 769 CD PRO A 48 2.225 -6.819 8.352 1.00 0.00 C ATOM 0 HA PRO A 48 1.773 -5.625 5.377 1.00 0.00 H new ATOM 0 HB2 PRO A 48 2.423 -8.487 5.641 1.00 0.00 H new ATOM 0 HB3 PRO A 48 3.538 -7.167 5.348 1.00 0.00 H new ATOM 0 HG2 PRO A 48 3.292 -8.638 7.795 1.00 0.00 H new ATOM 0 HG3 PRO A 48 4.230 -7.175 7.570 1.00 0.00 H new ATOM 0 HD2 PRO A 48 1.687 -7.487 9.024 1.00 0.00 H new ATOM 0 HD3 PRO A 48 2.732 -6.081 8.974 1.00 0.00 H new ATOM 777 N LYS A 49 -0.674 -7.562 6.055 1.00 0.00 N ATOM 778 CA LYS A 49 -1.873 -8.157 5.398 1.00 0.00 C ATOM 779 C LYS A 49 -2.640 -7.047 4.678 1.00 0.00 C ATOM 780 O LYS A 49 -3.351 -7.286 3.720 1.00 0.00 O ATOM 781 CB LYS A 49 -2.779 -8.831 6.438 1.00 0.00 C ATOM 782 CG LYS A 49 -4.103 -9.290 5.767 1.00 0.00 C ATOM 783 CD LYS A 49 -4.511 -10.670 6.296 1.00 0.00 C ATOM 784 CE LYS A 49 -5.841 -11.088 5.663 1.00 0.00 C ATOM 785 NZ LYS A 49 -6.892 -10.091 6.009 1.00 0.00 N ATOM 0 H LYS A 49 -0.697 -7.529 7.074 1.00 0.00 H new ATOM 0 HA LYS A 49 -1.555 -8.915 4.682 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -2.268 -9.687 6.878 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -2.994 -8.137 7.250 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -4.892 -8.566 5.970 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -3.977 -9.329 4.685 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -3.739 -11.403 6.063 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -4.606 -10.641 7.381 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -5.734 -11.159 4.581 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -6.131 -12.076 6.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -7.775 -10.586 6.249 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -6.579 -9.526 6.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -7.057 -9.464 5.196 1.00 0.00 H new ATOM 799 N GLY A 50 -2.476 -5.824 5.108 1.00 0.00 N ATOM 800 CA GLY A 50 -3.169 -4.694 4.423 1.00 0.00 C ATOM 801 C GLY A 50 -2.481 -4.460 3.084 1.00 0.00 C ATOM 802 O GLY A 50 -3.084 -4.018 2.127 1.00 0.00 O ATOM 0 H GLY A 50 -1.893 -5.559 5.902 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -4.223 -4.928 4.274 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -3.126 -3.793 5.036 1.00 0.00 H new ATOM 806 N GLU A 51 -1.213 -4.766 3.012 1.00 0.00 N ATOM 807 CA GLU A 51 -0.469 -4.583 1.740 1.00 0.00 C ATOM 808 C GLU A 51 -0.934 -5.651 0.752 1.00 0.00 C ATOM 809 O GLU A 51 -0.975 -5.435 -0.441 1.00 0.00 O ATOM 810 CB GLU A 51 1.035 -4.742 1.986 1.00 0.00 C ATOM 811 CG GLU A 51 1.475 -3.900 3.191 1.00 0.00 C ATOM 812 CD GLU A 51 1.479 -2.419 2.812 1.00 0.00 C ATOM 813 OE1 GLU A 51 0.416 -1.898 2.516 1.00 0.00 O ATOM 814 OE2 GLU A 51 2.547 -1.830 2.825 1.00 0.00 O ATOM 0 H GLU A 51 -0.661 -5.137 3.786 1.00 0.00 H new ATOM 0 HA GLU A 51 -0.658 -3.586 1.342 1.00 0.00 H new ATOM 0 HB2 GLU A 51 1.272 -5.791 2.162 1.00 0.00 H new ATOM 0 HB3 GLU A 51 1.589 -4.435 1.099 1.00 0.00 H new ATOM 0 HG2 GLU A 51 0.800 -4.069 4.030 1.00 0.00 H new ATOM 0 HG3 GLU A 51 2.470 -4.205 3.516 1.00 0.00 H new ATOM 821 N GLN A 52 -1.284 -6.808 1.250 1.00 0.00 N ATOM 822 CA GLN A 52 -1.751 -7.898 0.350 1.00 0.00 C ATOM 823 C GLN A 52 -3.010 -7.437 -0.382 1.00 0.00 C ATOM 824 O GLN A 52 -3.147 -7.616 -1.572 1.00 0.00 O ATOM 825 CB GLN A 52 -2.067 -9.149 1.176 1.00 0.00 C ATOM 826 CG GLN A 52 -0.764 -9.801 1.651 1.00 0.00 C ATOM 827 CD GLN A 52 -1.066 -11.171 2.258 1.00 0.00 C ATOM 828 OE1 GLN A 52 -1.513 -12.069 1.571 1.00 0.00 O ATOM 829 NE2 GLN A 52 -0.840 -11.374 3.526 1.00 0.00 N ATOM 0 H GLN A 52 -1.266 -7.043 2.242 1.00 0.00 H new ATOM 0 HA GLN A 52 -0.971 -8.135 -0.373 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -2.685 -8.883 2.034 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -2.641 -9.856 0.577 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -0.073 -9.907 0.815 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -0.276 -9.165 2.389 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -0.465 -10.622 4.104 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -1.038 -12.285 3.940 1.00 0.00 H new ATOM 838 N ILE A 53 -3.929 -6.828 0.318 1.00 0.00 N ATOM 839 CA ILE A 53 -5.173 -6.349 -0.347 1.00 0.00 C ATOM 840 C ILE A 53 -4.795 -5.410 -1.497 1.00 0.00 C ATOM 841 O ILE A 53 -5.237 -5.565 -2.621 1.00 0.00 O ATOM 842 CB ILE A 53 -6.030 -5.593 0.674 1.00 0.00 C ATOM 843 CG1 ILE A 53 -6.404 -6.543 1.824 1.00 0.00 C ATOM 844 CG2 ILE A 53 -7.298 -5.077 -0.009 1.00 0.00 C ATOM 845 CD1 ILE A 53 -6.956 -5.754 3.025 1.00 0.00 C ATOM 0 H ILE A 53 -3.872 -6.642 1.319 1.00 0.00 H new ATOM 0 HA ILE A 53 -5.737 -7.196 -0.738 1.00 0.00 H new ATOM 0 HB ILE A 53 -5.470 -4.747 1.073 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -7.149 -7.261 1.481 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -5.528 -7.114 2.130 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -7.909 -4.539 0.716 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -7.025 -4.405 -0.823 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -7.865 -5.918 -0.407 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -7.214 -6.446 3.827 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -6.199 -5.054 3.379 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -7.846 -5.203 2.720 1.00 0.00 H new ATOM 857 N ILE A 54 -3.975 -4.434 -1.221 1.00 0.00 N ATOM 858 CA ILE A 54 -3.563 -3.472 -2.278 1.00 0.00 C ATOM 859 C ILE A 54 -2.771 -4.191 -3.378 1.00 0.00 C ATOM 860 O ILE A 54 -3.125 -4.149 -4.540 1.00 0.00 O ATOM 861 CB ILE A 54 -2.676 -2.402 -1.641 1.00 0.00 C ATOM 862 CG1 ILE A 54 -3.528 -1.530 -0.709 1.00 0.00 C ATOM 863 CG2 ILE A 54 -2.055 -1.531 -2.734 1.00 0.00 C ATOM 864 CD1 ILE A 54 -2.630 -0.604 0.139 1.00 0.00 C ATOM 0 H ILE A 54 -3.570 -4.262 -0.301 1.00 0.00 H new ATOM 0 HA ILE A 54 -4.451 -3.022 -2.723 1.00 0.00 H new ATOM 0 HB ILE A 54 -1.880 -2.880 -1.069 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -4.224 -0.932 -1.297 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -4.126 -2.164 -0.055 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -1.423 -0.769 -2.277 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -1.452 -2.153 -3.396 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -2.846 -1.049 -3.309 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -3.252 0.007 0.793 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -1.952 -1.208 0.742 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -2.051 0.044 -0.519 1.00 0.00 H new ATOM 876 N ALA A 55 -1.688 -4.826 -3.023 1.00 0.00 N ATOM 877 CA ALA A 55 -0.858 -5.519 -4.047 1.00 0.00 C ATOM 878 C ALA A 55 -1.708 -6.539 -4.804 1.00 0.00 C ATOM 879 O ALA A 55 -1.521 -6.762 -5.984 1.00 0.00 O ATOM 880 CB ALA A 55 0.301 -6.240 -3.356 1.00 0.00 C ATOM 0 H ALA A 55 -1.342 -4.895 -2.066 1.00 0.00 H new ATOM 0 HA ALA A 55 -0.469 -4.783 -4.751 1.00 0.00 H new ATOM 0 HB1 ALA A 55 0.910 -6.748 -4.103 1.00 0.00 H new ATOM 0 HB2 ALA A 55 0.913 -5.514 -2.821 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -0.094 -6.972 -2.651 1.00 0.00 H new ATOM 886 N ASN A 56 -2.638 -7.161 -4.140 1.00 0.00 N ATOM 887 CA ASN A 56 -3.493 -8.164 -4.835 1.00 0.00 C ATOM 888 C ASN A 56 -4.170 -7.504 -6.035 1.00 0.00 C ATOM 889 O ASN A 56 -4.396 -8.126 -7.056 1.00 0.00 O ATOM 890 CB ASN A 56 -4.558 -8.696 -3.873 1.00 0.00 C ATOM 891 CG ASN A 56 -5.443 -9.709 -4.600 1.00 0.00 C ATOM 892 OD1 ASN A 56 -4.984 -10.763 -4.996 1.00 0.00 O ATOM 893 ND2 ASN A 56 -6.702 -9.434 -4.793 1.00 0.00 N ATOM 0 H ASN A 56 -2.844 -7.021 -3.151 1.00 0.00 H new ATOM 0 HA ASN A 56 -2.874 -8.994 -5.174 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -4.083 -9.165 -3.011 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -5.164 -7.873 -3.494 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -7.302 -10.103 -5.276 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -7.088 -8.550 -4.461 1.00 0.00 H new ATOM 900 N ALA A 57 -4.504 -6.249 -5.917 1.00 0.00 N ATOM 901 CA ALA A 57 -5.174 -5.548 -7.049 1.00 0.00 C ATOM 902 C ALA A 57 -4.261 -5.543 -8.278 1.00 0.00 C ATOM 903 O ALA A 57 -4.713 -5.706 -9.394 1.00 0.00 O ATOM 904 CB ALA A 57 -5.499 -4.108 -6.642 1.00 0.00 C ATOM 0 H ALA A 57 -4.342 -5.679 -5.087 1.00 0.00 H new ATOM 0 HA ALA A 57 -6.097 -6.072 -7.295 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -5.989 -3.597 -7.471 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -6.163 -4.115 -5.777 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -4.577 -3.585 -6.387 1.00 0.00 H new ATOM 910 N LEU A 58 -2.981 -5.362 -8.088 1.00 0.00 N ATOM 911 CA LEU A 58 -2.049 -5.348 -9.250 1.00 0.00 C ATOM 912 C LEU A 58 -1.594 -6.780 -9.534 1.00 0.00 C ATOM 913 O LEU A 58 -0.808 -7.028 -10.426 1.00 0.00 O ATOM 914 CB LEU A 58 -0.823 -4.499 -8.906 1.00 0.00 C ATOM 915 CG LEU A 58 -1.236 -3.050 -8.618 1.00 0.00 C ATOM 916 CD1 LEU A 58 -0.006 -2.275 -8.137 1.00 0.00 C ATOM 917 CD2 LEU A 58 -1.793 -2.392 -9.894 1.00 0.00 C ATOM 0 H LEU A 58 -2.542 -5.223 -7.178 1.00 0.00 H new ATOM 0 HA LEU A 58 -2.553 -4.931 -10.122 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -0.315 -4.918 -8.037 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -0.113 -4.523 -9.733 1.00 0.00 H new ATOM 0 HG LEU A 58 -2.011 -3.038 -7.852 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -0.285 -1.242 -7.928 1.00 0.00 H new ATOM 0 HD12 LEU A 58 0.383 -2.736 -7.229 1.00 0.00 H new ATOM 0 HD13 LEU A 58 0.762 -2.294 -8.911 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -2.083 -1.364 -9.677 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -1.027 -2.397 -10.670 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -2.664 -2.949 -10.240 1.00 0.00 H new ATOM 929 N GLU A 59 -2.085 -7.722 -8.777 1.00 0.00 N ATOM 930 CA GLU A 59 -1.686 -9.142 -8.993 1.00 0.00 C ATOM 931 C GLU A 59 -0.177 -9.276 -8.753 1.00 0.00 C ATOM 932 O GLU A 59 0.463 -10.176 -9.262 1.00 0.00 O ATOM 933 CB GLU A 59 -2.048 -9.563 -10.438 1.00 0.00 C ATOM 934 CG GLU A 59 -2.928 -10.821 -10.421 1.00 0.00 C ATOM 935 CD GLU A 59 -2.114 -12.008 -9.904 1.00 0.00 C ATOM 936 OE1 GLU A 59 -0.899 -11.958 -10.001 1.00 0.00 O ATOM 937 OE2 GLU A 59 -2.720 -12.951 -9.421 1.00 0.00 O ATOM 0 H GLU A 59 -2.747 -7.570 -8.016 1.00 0.00 H new ATOM 0 HA GLU A 59 -2.216 -9.794 -8.298 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -2.573 -8.750 -10.940 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -1.138 -9.755 -11.007 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -3.799 -10.660 -9.786 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -3.300 -11.031 -11.424 1.00 0.00 H new ATOM 944 N THR A 60 0.394 -8.388 -7.974 1.00 0.00 N ATOM 945 CA THR A 60 1.864 -8.454 -7.688 1.00 0.00 C ATOM 946 C THR A 60 2.084 -8.837 -6.226 1.00 0.00 C ATOM 947 O THR A 60 1.165 -9.225 -5.531 1.00 0.00 O ATOM 948 CB THR A 60 2.511 -7.090 -7.985 1.00 0.00 C ATOM 949 OG1 THR A 60 3.923 -7.241 -8.016 1.00 0.00 O ATOM 950 CG2 THR A 60 2.133 -6.070 -6.906 1.00 0.00 C ATOM 0 H THR A 60 -0.097 -7.617 -7.522 1.00 0.00 H new ATOM 0 HA THR A 60 2.326 -9.209 -8.325 1.00 0.00 H new ATOM 0 HB THR A 60 2.151 -6.730 -8.949 1.00 0.00 H new ATOM 0 HG1 THR A 60 4.322 -6.491 -8.505 1.00 0.00 H new ATOM 0 HG21 THR A 60 2.599 -5.111 -7.132 1.00 0.00 H new ATOM 0 HG22 THR A 60 1.050 -5.950 -6.882 1.00 0.00 H new ATOM 0 HG23 THR A 60 2.480 -6.422 -5.935 1.00 0.00 H new ATOM 958 N LYS A 61 3.303 -8.736 -5.761 1.00 0.00 N ATOM 959 CA LYS A 61 3.619 -9.096 -4.345 1.00 0.00 C ATOM 960 C LYS A 61 3.895 -7.800 -3.553 1.00 0.00 C ATOM 961 O LYS A 61 4.398 -6.852 -4.119 1.00 0.00 O ATOM 962 CB LYS A 61 4.868 -9.995 -4.340 1.00 0.00 C ATOM 963 CG LYS A 61 4.710 -11.112 -5.403 1.00 0.00 C ATOM 964 CD LYS A 61 5.312 -10.671 -6.758 1.00 0.00 C ATOM 965 CE LYS A 61 6.777 -11.115 -6.862 1.00 0.00 C ATOM 966 NZ LYS A 61 7.578 -10.446 -5.800 1.00 0.00 N ATOM 0 H LYS A 61 4.102 -8.416 -6.308 1.00 0.00 H new ATOM 0 HA LYS A 61 2.786 -9.627 -3.884 1.00 0.00 H new ATOM 0 HB2 LYS A 61 5.757 -9.401 -4.552 1.00 0.00 H new ATOM 0 HB3 LYS A 61 5.007 -10.436 -3.353 1.00 0.00 H new ATOM 0 HG2 LYS A 61 5.205 -12.020 -5.059 1.00 0.00 H new ATOM 0 HG3 LYS A 61 3.654 -11.352 -5.530 1.00 0.00 H new ATOM 0 HD2 LYS A 61 4.736 -11.102 -7.577 1.00 0.00 H new ATOM 0 HD3 LYS A 61 5.246 -9.588 -6.857 1.00 0.00 H new ATOM 0 HE2 LYS A 61 6.848 -12.198 -6.757 1.00 0.00 H new ATOM 0 HE3 LYS A 61 7.175 -10.863 -7.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 8.589 -10.625 -5.963 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 7.400 -9.422 -5.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 7.305 -10.823 -4.870 1.00 0.00 H new ATOM 980 N PRO A 62 3.564 -7.777 -2.272 1.00 0.00 N ATOM 981 CA PRO A 62 3.791 -6.570 -1.449 1.00 0.00 C ATOM 982 C PRO A 62 5.272 -6.158 -1.502 1.00 0.00 C ATOM 983 O PRO A 62 5.599 -4.989 -1.457 1.00 0.00 O ATOM 984 CB PRO A 62 3.360 -6.979 -0.018 1.00 0.00 C ATOM 985 CG PRO A 62 2.959 -8.482 -0.065 1.00 0.00 C ATOM 986 CD PRO A 62 2.956 -8.912 -1.546 1.00 0.00 C ATOM 0 HA PRO A 62 3.227 -5.707 -1.802 1.00 0.00 H new ATOM 0 HB2 PRO A 62 4.175 -6.821 0.688 1.00 0.00 H new ATOM 0 HB3 PRO A 62 2.523 -6.369 0.320 1.00 0.00 H new ATOM 0 HG2 PRO A 62 3.663 -9.085 0.508 1.00 0.00 H new ATOM 0 HG3 PRO A 62 1.975 -8.631 0.380 1.00 0.00 H new ATOM 0 HD2 PRO A 62 3.529 -9.828 -1.693 1.00 0.00 H new ATOM 0 HD3 PRO A 62 1.944 -9.110 -1.898 1.00 0.00 H new ATOM 994 N GLU A 63 6.163 -7.105 -1.588 1.00 0.00 N ATOM 995 CA GLU A 63 7.615 -6.763 -1.636 1.00 0.00 C ATOM 996 C GLU A 63 7.908 -5.869 -2.848 1.00 0.00 C ATOM 997 O GLU A 63 9.023 -5.434 -3.050 1.00 0.00 O ATOM 998 CB GLU A 63 8.442 -8.047 -1.746 1.00 0.00 C ATOM 999 CG GLU A 63 7.886 -8.921 -2.871 1.00 0.00 C ATOM 1000 CD GLU A 63 8.901 -10.012 -3.217 1.00 0.00 C ATOM 1001 OE1 GLU A 63 9.101 -10.889 -2.392 1.00 0.00 O ATOM 1002 OE2 GLU A 63 9.463 -9.951 -4.299 1.00 0.00 O ATOM 0 H GLU A 63 5.951 -8.102 -1.627 1.00 0.00 H new ATOM 0 HA GLU A 63 7.881 -6.230 -0.723 1.00 0.00 H new ATOM 0 HB2 GLU A 63 9.486 -7.803 -1.943 1.00 0.00 H new ATOM 0 HB3 GLU A 63 8.415 -8.591 -0.802 1.00 0.00 H new ATOM 0 HG2 GLU A 63 6.942 -9.371 -2.564 1.00 0.00 H new ATOM 0 HG3 GLU A 63 7.677 -8.312 -3.750 1.00 0.00 H new ATOM 1009 N VAL A 64 6.922 -5.599 -3.666 1.00 0.00 N ATOM 1010 CA VAL A 64 7.161 -4.743 -4.873 1.00 0.00 C ATOM 1011 C VAL A 64 6.843 -3.282 -4.553 1.00 0.00 C ATOM 1012 O VAL A 64 7.520 -2.380 -5.007 1.00 0.00 O ATOM 1013 CB VAL A 64 6.256 -5.209 -6.018 1.00 0.00 C ATOM 1014 CG1 VAL A 64 6.462 -4.294 -7.230 1.00 0.00 C ATOM 1015 CG2 VAL A 64 6.618 -6.650 -6.390 1.00 0.00 C ATOM 0 H VAL A 64 5.964 -5.932 -3.553 1.00 0.00 H new ATOM 0 HA VAL A 64 8.208 -4.831 -5.165 1.00 0.00 H new ATOM 0 HB VAL A 64 5.212 -5.166 -5.707 1.00 0.00 H new ATOM 0 HG11 VAL A 64 5.820 -4.622 -8.047 1.00 0.00 H new ATOM 0 HG12 VAL A 64 6.209 -3.269 -6.959 1.00 0.00 H new ATOM 0 HG13 VAL A 64 7.504 -4.339 -7.547 1.00 0.00 H new ATOM 0 HG21 VAL A 64 5.977 -6.987 -7.205 1.00 0.00 H new ATOM 0 HG22 VAL A 64 7.660 -6.693 -6.706 1.00 0.00 H new ATOM 0 HG23 VAL A 64 6.475 -7.296 -5.524 1.00 0.00 H new ATOM 1025 N ILE A 65 5.819 -3.035 -3.783 1.00 0.00 N ATOM 1026 CA ILE A 65 5.460 -1.624 -3.450 1.00 0.00 C ATOM 1027 C ILE A 65 6.228 -1.168 -2.201 1.00 0.00 C ATOM 1028 O ILE A 65 6.375 0.012 -1.962 1.00 0.00 O ATOM 1029 CB ILE A 65 3.949 -1.534 -3.199 1.00 0.00 C ATOM 1030 CG1 ILE A 65 3.184 -1.884 -4.497 1.00 0.00 C ATOM 1031 CG2 ILE A 65 3.594 -0.111 -2.750 1.00 0.00 C ATOM 1032 CD1 ILE A 65 1.809 -2.480 -4.154 1.00 0.00 C ATOM 0 H ILE A 65 5.216 -3.746 -3.370 1.00 0.00 H new ATOM 0 HA ILE A 65 5.730 -0.974 -4.282 1.00 0.00 H new ATOM 0 HB ILE A 65 3.665 -2.240 -2.419 1.00 0.00 H new ATOM 0 HG12 ILE A 65 3.060 -0.990 -5.108 1.00 0.00 H new ATOM 0 HG13 ILE A 65 3.761 -2.596 -5.088 1.00 0.00 H new ATOM 0 HG21 ILE A 65 2.521 -0.043 -2.571 1.00 0.00 H new ATOM 0 HG22 ILE A 65 4.131 0.125 -1.831 1.00 0.00 H new ATOM 0 HG23 ILE A 65 3.877 0.597 -3.528 1.00 0.00 H new ATOM 0 HD11 ILE A 65 1.278 -2.723 -5.074 1.00 0.00 H new ATOM 0 HD12 ILE A 65 1.942 -3.385 -3.562 1.00 0.00 H new ATOM 0 HD13 ILE A 65 1.230 -1.755 -3.582 1.00 0.00 H new ATOM 1044 N TRP A 66 6.738 -2.090 -1.406 1.00 0.00 N ATOM 1045 CA TRP A 66 7.510 -1.693 -0.172 1.00 0.00 C ATOM 1046 C TRP A 66 8.823 -2.492 -0.066 1.00 0.00 C ATOM 1047 O TRP A 66 8.945 -3.348 0.789 1.00 0.00 O ATOM 1048 CB TRP A 66 6.647 -1.959 1.072 1.00 0.00 C ATOM 1049 CG TRP A 66 5.561 -0.939 1.117 1.00 0.00 C ATOM 1050 CD1 TRP A 66 5.702 0.321 1.586 1.00 0.00 C ATOM 1051 CD2 TRP A 66 4.186 -1.058 0.662 1.00 0.00 C ATOM 1052 NE1 TRP A 66 4.506 0.995 1.430 1.00 0.00 N ATOM 1053 CE2 TRP A 66 3.537 0.191 0.866 1.00 0.00 C ATOM 1054 CE3 TRP A 66 3.444 -2.113 0.088 1.00 0.00 C ATOM 1055 CZ2 TRP A 66 2.198 0.386 0.508 1.00 0.00 C ATOM 1056 CZ3 TRP A 66 2.092 -1.922 -0.272 1.00 0.00 C ATOM 1057 CH2 TRP A 66 1.473 -0.674 -0.063 1.00 0.00 C ATOM 0 H TRP A 66 6.654 -3.095 -1.557 1.00 0.00 H new ATOM 0 HA TRP A 66 7.755 -0.633 -0.239 1.00 0.00 H new ATOM 0 HB2 TRP A 66 6.224 -2.963 1.032 1.00 0.00 H new ATOM 0 HB3 TRP A 66 7.256 -1.905 1.975 1.00 0.00 H new ATOM 0 HD1 TRP A 66 6.604 0.734 2.014 1.00 0.00 H new ATOM 0 HE1 TRP A 66 4.358 1.968 1.699 1.00 0.00 H new ATOM 0 HE3 TRP A 66 3.913 -3.072 -0.077 1.00 0.00 H new ATOM 0 HZ2 TRP A 66 1.726 1.344 0.669 1.00 0.00 H new ATOM 0 HZ3 TRP A 66 1.531 -2.735 -0.709 1.00 0.00 H new ATOM 0 HH2 TRP A 66 0.439 -0.531 -0.342 1.00 0.00 H new ATOM 1068 N PRO A 67 9.781 -2.182 -0.919 1.00 0.00 N ATOM 1069 CA PRO A 67 11.093 -2.860 -0.899 1.00 0.00 C ATOM 1070 C PRO A 67 11.892 -2.401 0.334 1.00 0.00 C ATOM 1071 O PRO A 67 12.742 -3.112 0.835 1.00 0.00 O ATOM 1072 CB PRO A 67 11.790 -2.410 -2.206 1.00 0.00 C ATOM 1073 CG PRO A 67 10.920 -1.279 -2.827 1.00 0.00 C ATOM 1074 CD PRO A 67 9.637 -1.155 -1.974 1.00 0.00 C ATOM 0 HA PRO A 67 11.009 -3.945 -0.840 1.00 0.00 H new ATOM 0 HB2 PRO A 67 12.798 -2.050 -2.000 1.00 0.00 H new ATOM 0 HB3 PRO A 67 11.885 -3.246 -2.899 1.00 0.00 H new ATOM 0 HG2 PRO A 67 11.467 -0.336 -2.836 1.00 0.00 H new ATOM 0 HG3 PRO A 67 10.671 -1.512 -3.862 1.00 0.00 H new ATOM 0 HD2 PRO A 67 9.543 -0.158 -1.544 1.00 0.00 H new ATOM 0 HD3 PRO A 67 8.744 -1.329 -2.575 1.00 0.00 H new