USER MOD reduce.3.24.130724 H: found=0, std=0, add=281, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 282 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 Single : A 9 ASN : amide:sc= -0.438 K(o=-0.44,f=-7!) USER MOD Single : A 11 GLN : amide:sc= -0.0417 K(o=-0.042,f=-1.2) USER MOD Single : A 12 MET CE :methyl 130:sc= 0 (180deg=-0.16) USER MOD Single : A 14 GLN : amide:sc= -1.1 K(o=-1.1,f=-0.22) USER MOD Single : A 18 ASN : amide:sc= -0.364 K(o=-0.36,f=-1.3!) USER MOD Single : A 21 CYS SG : rot -160:sc= -0.0232 USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.053 X(o=-0.053,f=-0.056) USER MOD Single : A 33 THR OG1 : rot -71:sc= 0.469 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 SER OG : rot 51:sc= 1.2 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 82 N ASN A 9 -3.141 8.911 4.066 1.00 0.00 N ATOM 83 CA ASN A 9 -3.881 9.339 2.885 1.00 0.00 C ATOM 84 C ASN A 9 -4.884 8.272 2.456 1.00 0.00 C ATOM 85 O ASN A 9 -4.505 7.222 1.938 1.00 0.00 O ATOM 86 CB ASN A 9 -2.918 9.641 1.735 1.00 0.00 C ATOM 87 CG ASN A 9 -3.537 10.542 0.684 1.00 0.00 C ATOM 88 OD1 ASN A 9 -3.655 10.165 -0.482 1.00 0.00 O ATOM 89 ND2 ASN A 9 -3.936 11.741 1.093 1.00 0.00 N ATOM 0 HA ASN A 9 -4.428 10.247 3.139 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -2.020 10.114 2.132 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -2.607 8.706 1.270 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -4.360 12.391 0.431 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -3.819 12.012 2.069 1.00 0.00 H new ATOM 96 N ARG A 10 -6.165 8.550 2.676 1.00 0.00 N ATOM 97 CA ARG A 10 -7.223 7.614 2.313 1.00 0.00 C ATOM 98 C ARG A 10 -7.278 7.415 0.801 1.00 0.00 C ATOM 99 O ARG A 10 -7.348 6.286 0.317 1.00 0.00 O ATOM 100 CB ARG A 10 -8.575 8.118 2.821 1.00 0.00 C ATOM 101 CG ARG A 10 -9.607 7.016 3.001 1.00 0.00 C ATOM 102 CD ARG A 10 -9.394 6.261 4.304 1.00 0.00 C ATOM 103 NE ARG A 10 -10.510 5.369 4.608 1.00 0.00 N ATOM 104 CZ ARG A 10 -10.712 4.826 5.803 1.00 0.00 C ATOM 105 NH1 ARG A 10 -9.879 5.084 6.801 1.00 0.00 N ATOM 106 NH2 ARG A 10 -11.751 4.025 6.002 1.00 0.00 N ATOM 0 H ARG A 10 -6.495 9.415 3.104 1.00 0.00 H new ATOM 0 HA ARG A 10 -7.001 6.655 2.781 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -8.429 8.627 3.774 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -8.964 8.858 2.121 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -10.608 7.448 2.989 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -9.549 6.321 2.163 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -8.473 5.681 4.241 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -9.267 6.973 5.119 1.00 0.00 H new ATOM 0 HE ARG A 10 -11.170 5.151 3.862 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -9.080 5.701 6.652 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -10.036 4.666 7.718 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -12.395 3.826 5.237 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -11.905 3.608 6.920 1.00 0.00 H new ATOM 120 N GLN A 11 -7.245 8.520 0.063 1.00 0.00 N ATOM 121 CA GLN A 11 -7.292 8.466 -1.394 1.00 0.00 C ATOM 122 C GLN A 11 -6.280 7.462 -1.935 1.00 0.00 C ATOM 123 O GLN A 11 -6.642 6.517 -2.634 1.00 0.00 O ATOM 124 CB GLN A 11 -7.021 9.851 -1.985 1.00 0.00 C ATOM 125 CG GLN A 11 -8.179 10.821 -1.818 1.00 0.00 C ATOM 126 CD GLN A 11 -9.350 10.494 -2.724 1.00 0.00 C ATOM 127 OE1 GLN A 11 -9.207 9.760 -3.702 1.00 0.00 O ATOM 128 NE2 GLN A 11 -10.518 11.038 -2.402 1.00 0.00 N ATOM 0 H GLN A 11 -7.186 9.462 0.449 1.00 0.00 H new ATOM 0 HA GLN A 11 -8.290 8.142 -1.689 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -6.134 10.272 -1.511 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -6.796 9.746 -3.046 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -8.513 10.807 -0.780 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -7.833 11.833 -2.028 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -10.591 11.641 -1.582 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -11.342 10.853 -2.974 1.00 0.00 H new ATOM 137 N MET A 12 -5.010 7.675 -1.606 1.00 0.00 N ATOM 138 CA MET A 12 -3.945 6.787 -2.059 1.00 0.00 C ATOM 139 C MET A 12 -4.285 5.331 -1.756 1.00 0.00 C ATOM 140 O MET A 12 -4.138 4.458 -2.612 1.00 0.00 O ATOM 141 CB MET A 12 -2.620 7.163 -1.392 1.00 0.00 C ATOM 142 CG MET A 12 -1.893 8.303 -2.085 1.00 0.00 C ATOM 143 SD MET A 12 -0.450 8.869 -1.163 1.00 0.00 S ATOM 144 CE MET A 12 0.638 7.457 -1.337 1.00 0.00 C ATOM 0 H MET A 12 -4.693 8.454 -1.028 1.00 0.00 H new ATOM 0 HA MET A 12 -3.845 6.901 -3.138 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.811 7.441 -0.356 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.971 6.287 -1.373 1.00 0.00 H new ATOM 0 HG2 MET A 12 -1.581 7.979 -3.078 1.00 0.00 H new ATOM 0 HG3 MET A 12 -2.581 9.137 -2.223 1.00 0.00 H new ATOM 0 HE1 MET A 12 1.619 7.793 -1.675 1.00 0.00 H new ATOM 0 HE2 MET A 12 0.738 6.954 -0.375 1.00 0.00 H new ATOM 0 HE3 MET A 12 0.221 6.764 -2.067 1.00 0.00 H new ATOM 154 N LEU A 13 -4.740 5.077 -0.534 1.00 0.00 N ATOM 155 CA LEU A 13 -5.101 3.726 -0.118 1.00 0.00 C ATOM 156 C LEU A 13 -5.947 3.036 -1.184 1.00 0.00 C ATOM 157 O LEU A 13 -5.541 2.021 -1.750 1.00 0.00 O ATOM 158 CB LEU A 13 -5.864 3.766 1.208 1.00 0.00 C ATOM 159 CG LEU A 13 -6.133 2.413 1.868 1.00 0.00 C ATOM 160 CD1 LEU A 13 -7.401 1.789 1.307 1.00 0.00 C ATOM 161 CD2 LEU A 13 -4.947 1.480 1.676 1.00 0.00 C ATOM 0 H LEU A 13 -4.868 5.788 0.186 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.182 3.156 0.016 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -5.303 4.384 1.909 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.820 4.262 1.040 1.00 0.00 H new ATOM 0 HG LEU A 13 -6.273 2.573 2.937 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -7.577 0.827 1.788 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -8.247 2.450 1.497 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -7.290 1.642 0.233 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.157 0.522 2.152 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.774 1.325 0.611 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.059 1.923 2.127 1.00 0.00 H new ATOM 173 N GLN A 14 -7.122 3.595 -1.452 1.00 0.00 N ATOM 174 CA GLN A 14 -8.024 3.033 -2.451 1.00 0.00 C ATOM 175 C GLN A 14 -7.285 2.754 -3.756 1.00 0.00 C ATOM 176 O GLN A 14 -7.735 1.952 -4.574 1.00 0.00 O ATOM 177 CB GLN A 14 -9.192 3.987 -2.708 1.00 0.00 C ATOM 178 CG GLN A 14 -10.416 3.305 -3.300 1.00 0.00 C ATOM 179 CD GLN A 14 -11.051 2.315 -2.345 1.00 0.00 C ATOM 180 OE1 GLN A 14 -11.900 2.677 -1.530 1.00 0.00 O ATOM 181 NE2 GLN A 14 -10.643 1.054 -2.440 1.00 0.00 N ATOM 0 H GLN A 14 -7.472 4.436 -0.992 1.00 0.00 H new ATOM 0 HA GLN A 14 -8.411 2.090 -2.065 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -9.472 4.467 -1.770 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -8.864 4.776 -3.384 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -11.151 4.061 -3.575 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -10.132 2.788 -4.217 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -9.937 0.797 -3.130 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -11.036 0.343 -1.823 1.00 0.00 H new ATOM 190 N GLU A 15 -6.150 3.420 -3.942 1.00 0.00 N ATOM 191 CA GLU A 15 -5.350 3.242 -5.148 1.00 0.00 C ATOM 192 C GLU A 15 -4.454 2.012 -5.031 1.00 0.00 C ATOM 193 O GLU A 15 -4.506 1.111 -5.868 1.00 0.00 O ATOM 194 CB GLU A 15 -4.496 4.486 -5.407 1.00 0.00 C ATOM 195 CG GLU A 15 -4.146 4.688 -6.872 1.00 0.00 C ATOM 196 CD GLU A 15 -3.730 3.400 -7.556 1.00 0.00 C ATOM 197 OE1 GLU A 15 -2.663 2.857 -7.199 1.00 0.00 O ATOM 198 OE2 GLU A 15 -4.470 2.935 -8.447 1.00 0.00 O ATOM 0 H GLU A 15 -5.764 4.087 -3.274 1.00 0.00 H new ATOM 0 HA GLU A 15 -6.031 3.095 -5.987 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -5.029 5.365 -5.045 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -3.575 4.411 -4.829 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -5.006 5.110 -7.392 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.337 5.415 -6.952 1.00 0.00 H new ATOM 205 N LEU A 16 -3.633 1.983 -3.987 1.00 0.00 N ATOM 206 CA LEU A 16 -2.725 0.864 -3.759 1.00 0.00 C ATOM 207 C LEU A 16 -3.498 -0.440 -3.591 1.00 0.00 C ATOM 208 O LEU A 16 -3.075 -1.491 -4.071 1.00 0.00 O ATOM 209 CB LEU A 16 -1.865 1.124 -2.521 1.00 0.00 C ATOM 210 CG LEU A 16 -2.540 0.876 -1.171 1.00 0.00 C ATOM 211 CD1 LEU A 16 -2.479 -0.600 -0.807 1.00 0.00 C ATOM 212 CD2 LEU A 16 -1.890 1.722 -0.086 1.00 0.00 C ATOM 0 H LEU A 16 -3.577 2.721 -3.285 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.077 0.770 -4.631 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.977 0.495 -2.582 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.525 2.159 -2.550 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.587 1.167 -1.251 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.964 -0.758 0.156 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.991 -1.185 -1.571 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.438 -0.917 -0.745 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.383 1.533 0.867 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.834 1.463 -0.006 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.986 2.777 -0.341 1.00 0.00 H new ATOM 224 N VAL A 17 -4.636 -0.363 -2.907 1.00 0.00 N ATOM 225 CA VAL A 17 -5.470 -1.537 -2.679 1.00 0.00 C ATOM 226 C VAL A 17 -5.984 -2.110 -3.994 1.00 0.00 C ATOM 227 O VAL A 17 -6.103 -3.325 -4.149 1.00 0.00 O ATOM 228 CB VAL A 17 -6.671 -1.203 -1.773 1.00 0.00 C ATOM 229 CG1 VAL A 17 -7.754 -0.486 -2.565 1.00 0.00 C ATOM 230 CG2 VAL A 17 -7.219 -2.468 -1.129 1.00 0.00 C ATOM 0 H VAL A 17 -5.001 0.499 -2.502 1.00 0.00 H new ATOM 0 HA VAL A 17 -4.844 -2.279 -2.183 1.00 0.00 H new ATOM 0 HB VAL A 17 -6.332 -0.536 -0.980 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -8.594 -0.258 -1.909 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -7.352 0.441 -2.975 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -8.093 -1.126 -3.380 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -8.067 -2.214 -0.492 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -7.543 -3.161 -1.906 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -6.440 -2.936 -0.527 1.00 0.00 H new ATOM 240 N ASN A 18 -6.287 -1.228 -4.941 1.00 0.00 N ATOM 241 CA ASN A 18 -6.788 -1.646 -6.245 1.00 0.00 C ATOM 242 C ASN A 18 -5.848 -2.661 -6.889 1.00 0.00 C ATOM 243 O ASN A 18 -6.291 -3.617 -7.524 1.00 0.00 O ATOM 244 CB ASN A 18 -6.955 -0.434 -7.163 1.00 0.00 C ATOM 245 CG ASN A 18 -7.797 -0.747 -8.385 1.00 0.00 C ATOM 246 OD1 ASN A 18 -7.640 -1.797 -9.009 1.00 0.00 O ATOM 247 ND2 ASN A 18 -8.696 0.166 -8.733 1.00 0.00 N ATOM 0 H ASN A 18 -6.194 -0.218 -4.829 1.00 0.00 H new ATOM 0 HA ASN A 18 -7.759 -2.119 -6.099 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -7.418 0.380 -6.605 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -5.973 -0.085 -7.481 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -9.291 0.011 -9.547 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -8.792 1.022 -8.186 1.00 0.00 H new ATOM 254 N ALA A 19 -4.547 -2.445 -6.718 1.00 0.00 N ATOM 255 CA ALA A 19 -3.544 -3.342 -7.280 1.00 0.00 C ATOM 256 C ALA A 19 -3.708 -4.757 -6.738 1.00 0.00 C ATOM 257 O ALA A 19 -3.635 -5.731 -7.486 1.00 0.00 O ATOM 258 CB ALA A 19 -2.146 -2.820 -6.986 1.00 0.00 C ATOM 0 H ALA A 19 -4.164 -1.657 -6.195 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.687 -3.377 -8.360 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -1.407 -3.499 -7.411 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.026 -1.831 -7.428 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.001 -2.755 -5.908 1.00 0.00 H new ATOM 264 N GLY A 20 -3.929 -4.864 -5.431 1.00 0.00 N ATOM 265 CA GLY A 20 -4.098 -6.165 -4.811 1.00 0.00 C ATOM 266 C GLY A 20 -3.378 -6.271 -3.481 1.00 0.00 C ATOM 267 O GLY A 20 -2.816 -7.317 -3.154 1.00 0.00 O ATOM 0 H GLY A 20 -3.994 -4.073 -4.791 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -5.160 -6.358 -4.662 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.725 -6.936 -5.485 1.00 0.00 H new ATOM 271 N CYS A 21 -3.393 -5.187 -2.714 1.00 0.00 N ATOM 272 CA CYS A 21 -2.734 -5.162 -1.413 1.00 0.00 C ATOM 273 C CYS A 21 -3.754 -5.011 -0.289 1.00 0.00 C ATOM 274 O CYS A 21 -4.442 -3.995 -0.195 1.00 0.00 O ATOM 275 CB CYS A 21 -1.719 -4.020 -1.354 1.00 0.00 C ATOM 276 SG CYS A 21 -0.059 -4.478 -1.903 1.00 0.00 S ATOM 0 H CYS A 21 -3.854 -4.314 -2.970 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.212 -6.109 -1.280 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.079 -3.196 -1.970 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.662 -3.651 -0.330 1.00 0.00 H new ATOM 0 HG CYS A 21 0.803 -3.622 -1.439 1.00 0.00 H new ATOM 282 N ASP A 22 -3.848 -6.030 0.559 1.00 0.00 N ATOM 283 CA ASP A 22 -4.785 -6.011 1.676 1.00 0.00 C ATOM 284 C ASP A 22 -4.803 -4.641 2.347 1.00 0.00 C ATOM 285 O ASP A 22 -3.754 -4.043 2.586 1.00 0.00 O ATOM 286 CB ASP A 22 -4.415 -7.088 2.697 1.00 0.00 C ATOM 287 CG ASP A 22 -4.196 -8.444 2.055 1.00 0.00 C ATOM 288 OD1 ASP A 22 -4.905 -8.758 1.075 1.00 0.00 O ATOM 289 OD2 ASP A 22 -3.316 -9.190 2.531 1.00 0.00 O ATOM 0 H ASP A 22 -3.287 -6.879 0.494 1.00 0.00 H new ATOM 0 HA ASP A 22 -5.782 -6.217 1.286 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -3.509 -6.789 3.225 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -5.207 -7.166 3.442 1.00 0.00 H new ATOM 294 N GLN A 23 -6.001 -4.150 2.646 1.00 0.00 N ATOM 295 CA GLN A 23 -6.154 -2.849 3.288 1.00 0.00 C ATOM 296 C GLN A 23 -5.495 -2.840 4.663 1.00 0.00 C ATOM 297 O GLN A 23 -4.576 -2.061 4.915 1.00 0.00 O ATOM 298 CB GLN A 23 -7.636 -2.493 3.418 1.00 0.00 C ATOM 299 CG GLN A 23 -7.908 -0.998 3.376 1.00 0.00 C ATOM 300 CD GLN A 23 -9.136 -0.606 4.174 1.00 0.00 C ATOM 301 OE1 GLN A 23 -9.119 -0.613 5.405 1.00 0.00 O ATOM 302 NE2 GLN A 23 -10.212 -0.261 3.475 1.00 0.00 N ATOM 0 H GLN A 23 -6.879 -4.632 2.454 1.00 0.00 H new ATOM 0 HA GLN A 23 -5.661 -2.103 2.664 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -8.189 -2.977 2.614 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -8.017 -2.897 4.356 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -7.041 -0.464 3.765 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -8.037 -0.685 2.340 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -10.182 -0.269 2.455 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -11.068 0.012 3.958 1.00 0.00 H new ATOM 311 N GLU A 24 -5.970 -3.710 5.548 1.00 0.00 N ATOM 312 CA GLU A 24 -5.426 -3.799 6.898 1.00 0.00 C ATOM 313 C GLU A 24 -3.911 -3.616 6.888 1.00 0.00 C ATOM 314 O GLU A 24 -3.365 -2.834 7.665 1.00 0.00 O ATOM 315 CB GLU A 24 -5.784 -5.147 7.528 1.00 0.00 C ATOM 316 CG GLU A 24 -5.298 -6.342 6.725 1.00 0.00 C ATOM 317 CD GLU A 24 -6.094 -7.600 7.012 1.00 0.00 C ATOM 318 OE1 GLU A 24 -7.318 -7.597 6.763 1.00 0.00 O ATOM 319 OE2 GLU A 24 -5.494 -8.587 7.485 1.00 0.00 O ATOM 0 H GLU A 24 -6.730 -4.363 5.355 1.00 0.00 H new ATOM 0 HA GLU A 24 -5.867 -2.999 7.493 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -5.357 -5.195 8.530 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -6.866 -5.211 7.639 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -5.362 -6.111 5.662 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -4.247 -6.523 6.949 1.00 0.00 H new ATOM 326 N MET A 25 -3.240 -4.344 6.001 1.00 0.00 N ATOM 327 CA MET A 25 -1.788 -4.261 5.889 1.00 0.00 C ATOM 328 C MET A 25 -1.368 -2.965 5.203 1.00 0.00 C ATOM 329 O MET A 25 -0.404 -2.320 5.612 1.00 0.00 O ATOM 330 CB MET A 25 -1.247 -5.462 5.110 1.00 0.00 C ATOM 331 CG MET A 25 0.271 -5.510 5.046 1.00 0.00 C ATOM 332 SD MET A 25 1.003 -6.314 6.485 1.00 0.00 S ATOM 333 CE MET A 25 1.221 -7.981 5.866 1.00 0.00 C ATOM 0 H MET A 25 -3.677 -4.997 5.351 1.00 0.00 H new ATOM 0 HA MET A 25 -1.370 -4.270 6.896 1.00 0.00 H new ATOM 0 HB2 MET A 25 -1.612 -6.379 5.572 1.00 0.00 H new ATOM 0 HB3 MET A 25 -1.645 -5.436 4.096 1.00 0.00 H new ATOM 0 HG2 MET A 25 0.576 -6.041 4.144 1.00 0.00 H new ATOM 0 HG3 MET A 25 0.659 -4.495 4.965 1.00 0.00 H new ATOM 0 HE1 MET A 25 1.666 -8.602 6.643 1.00 0.00 H new ATOM 0 HE2 MET A 25 0.253 -8.393 5.582 1.00 0.00 H new ATOM 0 HE3 MET A 25 1.877 -7.963 4.996 1.00 0.00 H new ATOM 343 N ALA A 26 -2.100 -2.590 4.159 1.00 0.00 N ATOM 344 CA ALA A 26 -1.804 -1.370 3.418 1.00 0.00 C ATOM 345 C ALA A 26 -1.729 -0.166 4.351 1.00 0.00 C ATOM 346 O ALA A 26 -0.678 0.458 4.492 1.00 0.00 O ATOM 347 CB ALA A 26 -2.852 -1.139 2.340 1.00 0.00 C ATOM 0 H ALA A 26 -2.902 -3.113 3.807 1.00 0.00 H new ATOM 0 HA ALA A 26 -0.830 -1.491 2.943 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -2.618 -0.225 1.795 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.856 -1.982 1.649 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.835 -1.044 2.802 1.00 0.00 H new ATOM 353 N GLY A 27 -2.851 0.156 4.986 1.00 0.00 N ATOM 354 CA GLY A 27 -2.891 1.285 5.897 1.00 0.00 C ATOM 355 C GLY A 27 -1.595 1.456 6.665 1.00 0.00 C ATOM 356 O GLY A 27 -1.059 2.560 6.754 1.00 0.00 O ATOM 0 H GLY A 27 -3.734 -0.345 4.886 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.099 2.195 5.334 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.712 1.151 6.601 1.00 0.00 H new ATOM 360 N ARG A 28 -1.092 0.360 7.224 1.00 0.00 N ATOM 361 CA ARG A 28 0.147 0.394 7.992 1.00 0.00 C ATOM 362 C ARG A 28 1.308 0.880 7.129 1.00 0.00 C ATOM 363 O ARG A 28 1.904 1.921 7.402 1.00 0.00 O ATOM 364 CB ARG A 28 0.462 -0.993 8.555 1.00 0.00 C ATOM 365 CG ARG A 28 -0.205 -1.274 9.892 1.00 0.00 C ATOM 366 CD ARG A 28 -1.649 -1.715 9.712 1.00 0.00 C ATOM 367 NE ARG A 28 -2.411 -1.612 10.954 1.00 0.00 N ATOM 368 CZ ARG A 28 -2.909 -0.472 11.418 1.00 0.00 C ATOM 369 NH1 ARG A 28 -2.728 0.657 10.746 1.00 0.00 N ATOM 370 NH2 ARG A 28 -3.592 -0.459 12.556 1.00 0.00 N ATOM 0 H ARG A 28 -1.523 -0.562 7.159 1.00 0.00 H new ATOM 0 HA ARG A 28 0.013 1.092 8.818 1.00 0.00 H new ATOM 0 HB2 ARG A 28 0.146 -1.748 7.835 1.00 0.00 H new ATOM 0 HB3 ARG A 28 1.541 -1.093 8.669 1.00 0.00 H new ATOM 0 HG2 ARG A 28 0.350 -2.049 10.421 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -0.172 -0.378 10.512 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -2.122 -1.103 8.944 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.672 -2.745 9.357 1.00 0.00 H new ATOM 0 HE ARG A 28 -2.569 -2.462 11.494 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -2.205 0.651 9.870 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -3.112 1.531 11.105 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -3.735 -1.325 13.075 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -3.974 0.417 12.911 1.00 0.00 H new ATOM 384 N ALA A 29 1.623 0.118 6.087 1.00 0.00 N ATOM 385 CA ALA A 29 2.711 0.471 5.183 1.00 0.00 C ATOM 386 C ALA A 29 2.633 1.939 4.777 1.00 0.00 C ATOM 387 O ALA A 29 3.611 2.678 4.891 1.00 0.00 O ATOM 388 CB ALA A 29 2.685 -0.422 3.952 1.00 0.00 C ATOM 0 H ALA A 29 1.140 -0.748 5.848 1.00 0.00 H new ATOM 0 HA ALA A 29 3.653 0.317 5.710 1.00 0.00 H new ATOM 0 HB1 ALA A 29 3.503 -0.147 3.286 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.798 -1.463 4.255 1.00 0.00 H new ATOM 0 HB3 ALA A 29 1.735 -0.297 3.432 1.00 0.00 H new ATOM 394 N LEU A 30 1.464 2.354 4.302 1.00 0.00 N ATOM 395 CA LEU A 30 1.257 3.735 3.877 1.00 0.00 C ATOM 396 C LEU A 30 1.861 4.710 4.883 1.00 0.00 C ATOM 397 O LEU A 30 2.615 5.611 4.516 1.00 0.00 O ATOM 398 CB LEU A 30 -0.236 4.019 3.707 1.00 0.00 C ATOM 399 CG LEU A 30 -0.845 3.623 2.361 1.00 0.00 C ATOM 400 CD1 LEU A 30 -2.351 3.837 2.374 1.00 0.00 C ATOM 401 CD2 LEU A 30 -0.202 4.414 1.232 1.00 0.00 C ATOM 0 H LEU A 30 0.645 1.755 4.201 1.00 0.00 H new ATOM 0 HA LEU A 30 1.758 3.873 2.919 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -0.777 3.497 4.496 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -0.402 5.085 3.859 1.00 0.00 H new ATOM 0 HG LEU A 30 -0.650 2.564 2.192 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.768 3.550 1.408 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -2.799 3.226 3.158 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -2.568 4.888 2.565 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -0.647 4.119 0.282 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -0.366 5.479 1.395 1.00 0.00 H new ATOM 0 HD23 LEU A 30 0.869 4.211 1.209 1.00 0.00 H new ATOM 413 N LYS A 31 1.525 4.522 6.155 1.00 0.00 N ATOM 414 CA LYS A 31 2.036 5.382 7.217 1.00 0.00 C ATOM 415 C LYS A 31 3.536 5.181 7.406 1.00 0.00 C ATOM 416 O LYS A 31 4.309 6.138 7.367 1.00 0.00 O ATOM 417 CB LYS A 31 1.303 5.096 8.529 1.00 0.00 C ATOM 418 CG LYS A 31 1.635 6.080 9.638 1.00 0.00 C ATOM 419 CD LYS A 31 0.469 6.257 10.595 1.00 0.00 C ATOM 420 CE LYS A 31 -0.459 7.374 10.143 1.00 0.00 C ATOM 421 NZ LYS A 31 -0.003 8.705 10.631 1.00 0.00 N ATOM 0 H LYS A 31 0.901 3.782 6.476 1.00 0.00 H new ATOM 0 HA LYS A 31 1.860 6.418 6.928 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.228 5.116 8.347 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.552 4.088 8.862 1.00 0.00 H new ATOM 0 HG2 LYS A 31 2.508 5.728 10.188 1.00 0.00 H new ATOM 0 HG3 LYS A 31 1.899 7.044 9.203 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -0.090 5.324 10.665 1.00 0.00 H new ATOM 0 HD3 LYS A 31 0.847 6.478 11.593 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -0.511 7.385 9.054 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -1.467 7.179 10.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -0.662 9.440 10.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 0.023 8.703 11.671 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 0.949 8.903 10.262 1.00 0.00 H new ATOM 435 N GLN A 32 3.940 3.931 7.608 1.00 0.00 N ATOM 436 CA GLN A 32 5.348 3.605 7.801 1.00 0.00 C ATOM 437 C GLN A 32 6.225 4.379 6.823 1.00 0.00 C ATOM 438 O GLN A 32 7.069 5.180 7.228 1.00 0.00 O ATOM 439 CB GLN A 32 5.574 2.102 7.629 1.00 0.00 C ATOM 440 CG GLN A 32 6.887 1.613 8.219 1.00 0.00 C ATOM 441 CD GLN A 32 6.884 1.621 9.735 1.00 0.00 C ATOM 442 OE1 GLN A 32 7.382 2.556 10.364 1.00 0.00 O ATOM 443 NE2 GLN A 32 6.321 0.577 10.332 1.00 0.00 N ATOM 0 H GLN A 32 3.312 3.128 7.642 1.00 0.00 H new ATOM 0 HA GLN A 32 5.626 3.893 8.815 1.00 0.00 H new ATOM 0 HB2 GLN A 32 4.751 1.563 8.099 1.00 0.00 H new ATOM 0 HB3 GLN A 32 5.549 1.858 6.567 1.00 0.00 H new ATOM 0 HG2 GLN A 32 7.086 0.601 7.865 1.00 0.00 H new ATOM 0 HG3 GLN A 32 7.700 2.242 7.858 1.00 0.00 H new ATOM 0 HE21 GLN A 32 5.920 -0.176 9.772 1.00 0.00 H new ATOM 0 HE22 GLN A 32 6.289 0.528 11.350 1.00 0.00 H new ATOM 452 N THR A 33 6.022 4.135 5.532 1.00 0.00 N ATOM 453 CA THR A 33 6.795 4.807 4.496 1.00 0.00 C ATOM 454 C THR A 33 6.611 6.319 4.566 1.00 0.00 C ATOM 455 O THR A 33 7.575 7.077 4.464 1.00 0.00 O ATOM 456 CB THR A 33 6.396 4.318 3.091 1.00 0.00 C ATOM 457 OG1 THR A 33 4.977 4.412 2.924 1.00 0.00 O ATOM 458 CG2 THR A 33 6.843 2.881 2.871 1.00 0.00 C ATOM 0 H THR A 33 5.328 3.476 5.179 1.00 0.00 H new ATOM 0 HA THR A 33 7.842 4.562 4.674 1.00 0.00 H new ATOM 0 HB THR A 33 6.891 4.953 2.356 1.00 0.00 H new ATOM 0 HG1 THR A 33 4.537 3.732 3.475 1.00 0.00 H new ATOM 0 HG21 THR A 33 6.550 2.558 1.872 1.00 0.00 H new ATOM 0 HG22 THR A 33 7.927 2.818 2.970 1.00 0.00 H new ATOM 0 HG23 THR A 33 6.373 2.236 3.613 1.00 0.00 H new ATOM 466 N GLY A 34 5.366 6.752 4.742 1.00 0.00 N ATOM 467 CA GLY A 34 5.079 8.172 4.824 1.00 0.00 C ATOM 468 C GLY A 34 4.340 8.685 3.604 1.00 0.00 C ATOM 469 O GLY A 34 4.667 9.747 3.073 1.00 0.00 O ATOM 0 H GLY A 34 4.551 6.144 4.829 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.483 8.368 5.715 1.00 0.00 H new ATOM 0 HA3 GLY A 34 6.013 8.722 4.937 1.00 0.00 H new ATOM 473 N SER A 35 3.343 7.930 3.156 1.00 0.00 N ATOM 474 CA SER A 35 2.560 8.312 1.987 1.00 0.00 C ATOM 475 C SER A 35 3.435 9.010 0.951 1.00 0.00 C ATOM 476 O SER A 35 3.054 10.039 0.393 1.00 0.00 O ATOM 477 CB SER A 35 1.405 9.228 2.397 1.00 0.00 C ATOM 478 OG SER A 35 0.575 8.603 3.360 1.00 0.00 O ATOM 0 H SER A 35 3.058 7.050 3.585 1.00 0.00 H new ATOM 0 HA SER A 35 2.153 7.404 1.541 1.00 0.00 H new ATOM 0 HB2 SER A 35 1.801 10.159 2.803 1.00 0.00 H new ATOM 0 HB3 SER A 35 0.815 9.490 1.519 1.00 0.00 H new ATOM 0 HG SER A 35 -0.154 9.210 3.606 1.00 0.00 H new ATOM 484 N ARG A 36 4.611 8.443 0.700 1.00 0.00 N ATOM 485 CA ARG A 36 5.542 9.011 -0.267 1.00 0.00 C ATOM 486 C ARG A 36 5.097 8.706 -1.695 1.00 0.00 C ATOM 487 O ARG A 36 5.039 9.597 -2.542 1.00 0.00 O ATOM 488 CB ARG A 36 6.951 8.464 -0.033 1.00 0.00 C ATOM 489 CG ARG A 36 8.032 9.219 -0.790 1.00 0.00 C ATOM 490 CD ARG A 36 9.421 8.729 -0.413 1.00 0.00 C ATOM 491 NE ARG A 36 9.748 9.028 0.978 1.00 0.00 N ATOM 492 CZ ARG A 36 10.758 8.466 1.633 1.00 0.00 C ATOM 493 NH1 ARG A 36 11.535 7.580 1.026 1.00 0.00 N ATOM 494 NH2 ARG A 36 10.992 8.790 2.898 1.00 0.00 N ATOM 0 H ARG A 36 4.941 7.591 1.153 1.00 0.00 H new ATOM 0 HA ARG A 36 5.552 10.092 -0.131 1.00 0.00 H new ATOM 0 HB2 ARG A 36 7.173 8.501 1.033 1.00 0.00 H new ATOM 0 HB3 ARG A 36 6.978 7.415 -0.328 1.00 0.00 H new ATOM 0 HG2 ARG A 36 7.880 9.096 -1.862 1.00 0.00 H new ATOM 0 HG3 ARG A 36 7.950 10.285 -0.577 1.00 0.00 H new ATOM 0 HD2 ARG A 36 9.483 7.653 -0.577 1.00 0.00 H new ATOM 0 HD3 ARG A 36 10.159 9.194 -1.067 1.00 0.00 H new ATOM 0 HE ARG A 36 9.169 9.706 1.474 1.00 0.00 H new ATOM 0 HH11 ARG A 36 11.358 7.328 0.054 1.00 0.00 H new ATOM 0 HH12 ARG A 36 12.310 7.150 1.531 1.00 0.00 H new ATOM 0 HH21 ARG A 36 10.396 9.471 3.369 1.00 0.00 H new ATOM 0 HH22 ARG A 36 11.768 8.358 3.400 1.00 0.00 H new ATOM 508 N SER A 37 4.785 7.440 -1.954 1.00 0.00 N ATOM 509 CA SER A 37 4.350 7.016 -3.279 1.00 0.00 C ATOM 510 C SER A 37 3.797 5.595 -3.240 1.00 0.00 C ATOM 511 O SER A 37 4.407 4.695 -2.662 1.00 0.00 O ATOM 512 CB SER A 37 5.512 7.096 -4.271 1.00 0.00 C ATOM 513 OG SER A 37 5.588 8.380 -4.865 1.00 0.00 O ATOM 0 H SER A 37 4.826 6.690 -1.263 1.00 0.00 H new ATOM 0 HA SER A 37 3.556 7.688 -3.606 1.00 0.00 H new ATOM 0 HB2 SER A 37 6.448 6.873 -3.758 1.00 0.00 H new ATOM 0 HB3 SER A 37 5.385 6.340 -5.046 1.00 0.00 H new ATOM 0 HG SER A 37 5.572 9.066 -4.165 1.00 0.00 H new ATOM 519 N ILE A 38 2.637 5.401 -3.859 1.00 0.00 N ATOM 520 CA ILE A 38 2.001 4.089 -3.897 1.00 0.00 C ATOM 521 C ILE A 38 3.030 2.986 -4.123 1.00 0.00 C ATOM 522 O ILE A 38 2.958 1.923 -3.509 1.00 0.00 O ATOM 523 CB ILE A 38 0.932 4.014 -5.003 1.00 0.00 C ATOM 524 CG1 ILE A 38 -0.157 5.061 -4.762 1.00 0.00 C ATOM 525 CG2 ILE A 38 0.329 2.618 -5.061 1.00 0.00 C ATOM 526 CD1 ILE A 38 -0.830 5.536 -6.030 1.00 0.00 C ATOM 0 H ILE A 38 2.118 6.135 -4.341 1.00 0.00 H new ATOM 0 HA ILE A 38 1.521 3.942 -2.929 1.00 0.00 H new ATOM 0 HB ILE A 38 1.406 4.225 -5.962 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -0.911 4.642 -4.095 1.00 0.00 H new ATOM 0 HG13 ILE A 38 0.281 5.918 -4.250 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -0.425 2.580 -5.847 1.00 0.00 H new ATOM 0 HG22 ILE A 38 1.113 1.892 -5.275 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -0.134 2.381 -4.103 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -1.590 6.277 -5.783 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -0.087 5.985 -6.690 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -1.298 4.690 -6.533 1.00 0.00 H new ATOM 538 N GLU A 39 3.987 3.249 -5.008 1.00 0.00 N ATOM 539 CA GLU A 39 5.031 2.279 -5.314 1.00 0.00 C ATOM 540 C GLU A 39 5.905 2.016 -4.092 1.00 0.00 C ATOM 541 O GLU A 39 6.183 0.867 -3.750 1.00 0.00 O ATOM 542 CB GLU A 39 5.895 2.775 -6.475 1.00 0.00 C ATOM 543 CG GLU A 39 5.135 2.913 -7.784 1.00 0.00 C ATOM 544 CD GLU A 39 6.044 2.851 -8.996 1.00 0.00 C ATOM 545 OE1 GLU A 39 6.732 3.856 -9.273 1.00 0.00 O ATOM 546 OE2 GLU A 39 6.068 1.798 -9.667 1.00 0.00 O ATOM 0 H GLU A 39 4.060 4.125 -5.525 1.00 0.00 H new ATOM 0 HA GLU A 39 4.549 1.345 -5.602 1.00 0.00 H new ATOM 0 HB2 GLU A 39 6.324 3.741 -6.210 1.00 0.00 H new ATOM 0 HB3 GLU A 39 6.727 2.085 -6.618 1.00 0.00 H new ATOM 0 HG2 GLU A 39 4.390 2.120 -7.852 1.00 0.00 H new ATOM 0 HG3 GLU A 39 4.595 3.860 -7.788 1.00 0.00 H new ATOM 553 N ALA A 40 6.334 3.089 -3.437 1.00 0.00 N ATOM 554 CA ALA A 40 7.175 2.976 -2.252 1.00 0.00 C ATOM 555 C ALA A 40 6.575 2.002 -1.244 1.00 0.00 C ATOM 556 O ALA A 40 7.226 1.043 -0.829 1.00 0.00 O ATOM 557 CB ALA A 40 7.375 4.342 -1.613 1.00 0.00 C ATOM 0 H ALA A 40 6.113 4.047 -3.707 1.00 0.00 H new ATOM 0 HA ALA A 40 8.145 2.587 -2.562 1.00 0.00 H new ATOM 0 HB1 ALA A 40 8.005 4.242 -0.729 1.00 0.00 H new ATOM 0 HB2 ALA A 40 7.855 5.011 -2.327 1.00 0.00 H new ATOM 0 HB3 ALA A 40 6.408 4.754 -1.324 1.00 0.00 H new ATOM 563 N ALA A 41 5.330 2.254 -0.853 1.00 0.00 N ATOM 564 CA ALA A 41 4.642 1.399 0.106 1.00 0.00 C ATOM 565 C ALA A 41 4.850 -0.075 -0.226 1.00 0.00 C ATOM 566 O ALA A 41 5.244 -0.865 0.633 1.00 0.00 O ATOM 567 CB ALA A 41 3.157 1.730 0.137 1.00 0.00 C ATOM 0 H ALA A 41 4.777 3.044 -1.186 1.00 0.00 H new ATOM 0 HA ALA A 41 5.066 1.586 1.093 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.655 1.084 0.857 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.022 2.772 0.428 1.00 0.00 H new ATOM 0 HB3 ALA A 41 2.728 1.572 -0.853 1.00 0.00 H new ATOM 573 N LEU A 42 4.583 -0.439 -1.475 1.00 0.00 N ATOM 574 CA LEU A 42 4.740 -1.820 -1.920 1.00 0.00 C ATOM 575 C LEU A 42 6.145 -2.332 -1.619 1.00 0.00 C ATOM 576 O LEU A 42 6.314 -3.368 -0.977 1.00 0.00 O ATOM 577 CB LEU A 42 4.455 -1.929 -3.419 1.00 0.00 C ATOM 578 CG LEU A 42 3.145 -1.304 -3.900 1.00 0.00 C ATOM 579 CD1 LEU A 42 3.075 -1.316 -5.419 1.00 0.00 C ATOM 580 CD2 LEU A 42 1.954 -2.038 -3.303 1.00 0.00 C ATOM 0 H LEU A 42 4.257 0.202 -2.198 1.00 0.00 H new ATOM 0 HA LEU A 42 4.024 -2.435 -1.375 1.00 0.00 H new ATOM 0 HB2 LEU A 42 5.278 -1.461 -3.960 1.00 0.00 H new ATOM 0 HB3 LEU A 42 4.453 -2.984 -3.692 1.00 0.00 H new ATOM 0 HG LEU A 42 3.113 -0.268 -3.564 1.00 0.00 H new ATOM 0 HD11 LEU A 42 2.136 -0.867 -5.744 1.00 0.00 H new ATOM 0 HD12 LEU A 42 3.910 -0.745 -5.826 1.00 0.00 H new ATOM 0 HD13 LEU A 42 3.129 -2.344 -5.778 1.00 0.00 H new ATOM 0 HD21 LEU A 42 1.030 -1.580 -3.656 1.00 0.00 H new ATOM 0 HD22 LEU A 42 1.980 -3.084 -3.609 1.00 0.00 H new ATOM 0 HD23 LEU A 42 1.997 -1.977 -2.216 1.00 0.00 H new ATOM 592 N GLU A 43 7.150 -1.596 -2.086 1.00 0.00 N ATOM 593 CA GLU A 43 8.541 -1.976 -1.865 1.00 0.00 C ATOM 594 C GLU A 43 8.759 -2.427 -0.423 1.00 0.00 C ATOM 595 O GLU A 43 9.419 -3.435 -0.170 1.00 0.00 O ATOM 596 CB GLU A 43 9.470 -0.806 -2.191 1.00 0.00 C ATOM 597 CG GLU A 43 9.930 -0.779 -3.639 1.00 0.00 C ATOM 598 CD GLU A 43 10.361 0.603 -4.089 1.00 0.00 C ATOM 599 OE1 GLU A 43 9.588 1.562 -3.885 1.00 0.00 O ATOM 600 OE2 GLU A 43 11.473 0.725 -4.645 1.00 0.00 O ATOM 0 H GLU A 43 7.027 -0.735 -2.619 1.00 0.00 H new ATOM 0 HA GLU A 43 8.773 -2.810 -2.527 1.00 0.00 H new ATOM 0 HB2 GLU A 43 8.957 0.129 -1.964 1.00 0.00 H new ATOM 0 HB3 GLU A 43 10.344 -0.855 -1.542 1.00 0.00 H new ATOM 0 HG2 GLU A 43 10.761 -1.473 -3.765 1.00 0.00 H new ATOM 0 HG3 GLU A 43 9.121 -1.130 -4.280 1.00 0.00 H new ATOM 607 N TYR A 44 8.201 -1.673 0.517 1.00 0.00 N ATOM 608 CA TYR A 44 8.337 -1.991 1.933 1.00 0.00 C ATOM 609 C TYR A 44 7.763 -3.372 2.238 1.00 0.00 C ATOM 610 O TYR A 44 8.423 -4.208 2.856 1.00 0.00 O ATOM 611 CB TYR A 44 7.633 -0.934 2.785 1.00 0.00 C ATOM 612 CG TYR A 44 7.339 -1.391 4.197 1.00 0.00 C ATOM 613 CD1 TYR A 44 8.351 -1.878 5.015 1.00 0.00 C ATOM 614 CD2 TYR A 44 6.050 -1.334 4.712 1.00 0.00 C ATOM 615 CE1 TYR A 44 8.087 -2.298 6.304 1.00 0.00 C ATOM 616 CE2 TYR A 44 5.777 -1.750 6.001 1.00 0.00 C ATOM 617 CZ TYR A 44 6.799 -2.231 6.793 1.00 0.00 C ATOM 618 OH TYR A 44 6.532 -2.647 8.077 1.00 0.00 O ATOM 0 H TYR A 44 7.650 -0.837 0.324 1.00 0.00 H new ATOM 0 HA TYR A 44 9.399 -1.996 2.178 1.00 0.00 H new ATOM 0 HB2 TYR A 44 8.253 -0.039 2.824 1.00 0.00 H new ATOM 0 HB3 TYR A 44 6.698 -0.653 2.301 1.00 0.00 H new ATOM 0 HD1 TYR A 44 9.361 -1.929 4.636 1.00 0.00 H new ATOM 0 HD2 TYR A 44 5.248 -0.958 4.094 1.00 0.00 H new ATOM 0 HE1 TYR A 44 8.885 -2.677 6.926 1.00 0.00 H new ATOM 0 HE2 TYR A 44 4.769 -1.699 6.386 1.00 0.00 H new ATOM 0 HH TYR A 44 5.577 -2.533 8.266 1.00 0.00 H new ATOM 628 N ILE A 45 6.530 -3.602 1.801 1.00 0.00 N ATOM 629 CA ILE A 45 5.867 -4.881 2.025 1.00 0.00 C ATOM 630 C ILE A 45 6.712 -6.037 1.503 1.00 0.00 C ATOM 631 O ILE A 45 6.957 -7.012 2.214 1.00 0.00 O ATOM 632 CB ILE A 45 4.484 -4.924 1.348 1.00 0.00 C ATOM 633 CG1 ILE A 45 3.597 -3.796 1.880 1.00 0.00 C ATOM 634 CG2 ILE A 45 3.825 -6.276 1.576 1.00 0.00 C ATOM 635 CD1 ILE A 45 2.342 -3.579 1.063 1.00 0.00 C ATOM 0 H ILE A 45 5.970 -2.920 1.290 1.00 0.00 H new ATOM 0 HA ILE A 45 5.739 -4.986 3.102 1.00 0.00 H new ATOM 0 HB ILE A 45 4.616 -4.782 0.275 1.00 0.00 H new ATOM 0 HG12 ILE A 45 3.317 -4.020 2.909 1.00 0.00 H new ATOM 0 HG13 ILE A 45 4.173 -2.871 1.900 1.00 0.00 H new ATOM 0 HG21 ILE A 45 2.849 -6.291 1.092 1.00 0.00 H new ATOM 0 HG22 ILE A 45 4.451 -7.062 1.154 1.00 0.00 H new ATOM 0 HG23 ILE A 45 3.702 -6.445 2.646 1.00 0.00 H new ATOM 0 HD11 ILE A 45 1.761 -2.765 1.497 1.00 0.00 H new ATOM 0 HD12 ILE A 45 2.614 -3.324 0.039 1.00 0.00 H new ATOM 0 HD13 ILE A 45 1.745 -4.491 1.064 1.00 0.00 H new