USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 375 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 7 ASN : amide:sc= -0.183 K(o=-0.18,f=-2.4!) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 LYS NZ :NH3+ -161:sc= -0.29 (180deg=-0.571) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -0.305 X(o=-0.3,f=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 ASN : amide:sc= 0.279 X(o=0.28,f=-0.039) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.0859 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 142:sc= -0.804 (180deg=-2.3!) USER MOD Single : A 47 ASN : amide:sc= -0.798 K(o=-0.8,f=-1.5!) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 83 N ASN A 7 2.776 10.480 5.692 1.00 0.00 N ATOM 84 CA ASN A 7 2.770 9.646 6.890 1.00 0.00 C ATOM 85 C ASN A 7 1.801 8.475 6.731 1.00 0.00 C ATOM 86 O ASN A 7 2.144 7.324 7.007 1.00 0.00 O ATOM 87 CB ASN A 7 2.386 10.475 8.114 1.00 0.00 C ATOM 88 CG ASN A 7 3.264 10.177 9.313 1.00 0.00 C ATOM 89 OD1 ASN A 7 4.113 9.288 9.269 1.00 0.00 O ATOM 90 ND2 ASN A 7 3.066 10.930 10.394 1.00 0.00 N ATOM 0 HA ASN A 7 3.775 9.249 7.031 1.00 0.00 H new ATOM 0 HB2 ASN A 7 2.458 11.535 7.869 1.00 0.00 H new ATOM 0 HB3 ASN A 7 1.345 10.277 8.371 1.00 0.00 H new ATOM 0 HD21 ASN A 7 3.630 10.780 11.230 1.00 0.00 H new ATOM 0 HD22 ASN A 7 2.350 11.656 10.385 1.00 0.00 H new ATOM 97 N SER A 8 0.594 8.783 6.271 1.00 0.00 N ATOM 98 CA SER A 8 -0.422 7.755 6.063 1.00 0.00 C ATOM 99 C SER A 8 -0.038 6.863 4.892 1.00 0.00 C ATOM 100 O SER A 8 -0.358 5.673 4.874 1.00 0.00 O ATOM 101 CB SER A 8 -1.787 8.394 5.806 1.00 0.00 C ATOM 102 OG SER A 8 -2.820 7.437 5.849 1.00 0.00 O ATOM 0 H SER A 8 0.295 9.729 6.036 1.00 0.00 H new ATOM 0 HA SER A 8 -0.485 7.147 6.966 1.00 0.00 H new ATOM 0 HB2 SER A 8 -1.974 9.167 6.551 1.00 0.00 H new ATOM 0 HB3 SER A 8 -1.783 8.884 4.832 1.00 0.00 H new ATOM 0 HG SER A 8 -3.680 7.876 5.683 1.00 0.00 H new ATOM 108 N LEU A 9 0.646 7.436 3.915 1.00 0.00 N ATOM 109 CA LEU A 9 1.082 6.706 2.737 1.00 0.00 C ATOM 110 C LEU A 9 2.014 5.561 3.125 1.00 0.00 C ATOM 111 O LEU A 9 1.880 4.440 2.632 1.00 0.00 O ATOM 112 CB LEU A 9 1.794 7.637 1.761 1.00 0.00 C ATOM 113 CG LEU A 9 2.029 7.085 0.355 1.00 0.00 C ATOM 114 CD1 LEU A 9 2.596 8.157 -0.550 1.00 0.00 C ATOM 115 CD2 LEU A 9 2.957 5.883 0.395 1.00 0.00 C ATOM 0 H LEU A 9 0.914 8.420 3.917 1.00 0.00 H new ATOM 0 HA LEU A 9 0.197 6.293 2.253 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.213 8.555 1.676 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.759 7.909 2.188 1.00 0.00 H new ATOM 0 HG LEU A 9 1.068 6.764 -0.047 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.756 7.745 -1.546 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.896 8.990 -0.610 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.545 8.510 -0.146 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.110 5.507 -0.617 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.916 6.178 0.821 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.512 5.100 1.009 1.00 0.00 H new ATOM 127 N ALA A 10 2.965 5.860 4.003 1.00 0.00 N ATOM 128 CA ALA A 10 3.934 4.869 4.454 1.00 0.00 C ATOM 129 C ALA A 10 3.283 3.785 5.306 1.00 0.00 C ATOM 130 O ALA A 10 3.838 2.700 5.462 1.00 0.00 O ATOM 131 CB ALA A 10 5.050 5.543 5.231 1.00 0.00 C ATOM 0 H ALA A 10 3.085 6.784 4.418 1.00 0.00 H new ATOM 0 HA ALA A 10 4.349 4.388 3.568 1.00 0.00 H new ATOM 0 HB1 ALA A 10 5.767 4.792 5.563 1.00 0.00 H new ATOM 0 HB2 ALA A 10 5.553 6.268 4.591 1.00 0.00 H new ATOM 0 HB3 ALA A 10 4.632 6.054 6.099 1.00 0.00 H new ATOM 137 N GLN A 11 2.109 4.082 5.856 1.00 0.00 N ATOM 138 CA GLN A 11 1.393 3.133 6.695 1.00 0.00 C ATOM 139 C GLN A 11 0.589 2.153 5.856 1.00 0.00 C ATOM 140 O GLN A 11 0.561 0.961 6.148 1.00 0.00 O ATOM 141 CB GLN A 11 0.478 3.876 7.663 1.00 0.00 C ATOM 142 CG GLN A 11 -0.461 2.955 8.407 1.00 0.00 C ATOM 143 CD GLN A 11 -1.427 3.699 9.309 1.00 0.00 C ATOM 144 OE1 GLN A 11 -1.053 4.158 10.382 1.00 0.00 O ATOM 145 NE2 GLN A 11 -2.671 3.819 8.864 1.00 0.00 N ATOM 0 H GLN A 11 1.634 4.976 5.734 1.00 0.00 H new ATOM 0 HA GLN A 11 2.127 2.563 7.264 1.00 0.00 H new ATOM 0 HB2 GLN A 11 1.086 4.425 8.382 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -0.105 4.613 7.111 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -1.027 2.363 7.688 1.00 0.00 H new ATOM 0 HG3 GLN A 11 0.123 2.256 9.006 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -2.931 3.418 7.963 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -3.367 4.312 9.423 1.00 0.00 H new ATOM 154 N ALA A 12 -0.059 2.648 4.811 1.00 0.00 N ATOM 155 CA ALA A 12 -0.845 1.782 3.942 1.00 0.00 C ATOM 156 C ALA A 12 -0.012 0.585 3.518 1.00 0.00 C ATOM 157 O ALA A 12 -0.477 -0.553 3.537 1.00 0.00 O ATOM 158 CB ALA A 12 -1.319 2.549 2.729 1.00 0.00 C ATOM 0 H ALA A 12 -0.057 3.633 4.546 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.719 1.428 4.490 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -1.905 1.890 2.088 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.937 3.389 3.048 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -0.458 2.922 2.175 1.00 0.00 H new ATOM 164 N LYS A 13 1.237 0.859 3.160 1.00 0.00 N ATOM 165 CA LYS A 13 2.169 -0.186 2.753 1.00 0.00 C ATOM 166 C LYS A 13 2.751 -0.862 3.983 1.00 0.00 C ATOM 167 O LYS A 13 2.615 -2.070 4.154 1.00 0.00 O ATOM 168 CB LYS A 13 3.295 0.382 1.888 1.00 0.00 C ATOM 169 CG LYS A 13 3.593 1.844 2.144 1.00 0.00 C ATOM 170 CD LYS A 13 5.004 2.201 1.709 1.00 0.00 C ATOM 171 CE LYS A 13 5.122 3.671 1.343 1.00 0.00 C ATOM 172 NZ LYS A 13 6.290 4.315 2.005 1.00 0.00 N ATOM 0 H LYS A 13 1.629 1.800 3.143 1.00 0.00 H new ATOM 0 HA LYS A 13 1.623 -0.918 2.158 1.00 0.00 H new ATOM 0 HB2 LYS A 13 4.201 -0.198 2.063 1.00 0.00 H new ATOM 0 HB3 LYS A 13 3.032 0.254 0.838 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.876 2.464 1.606 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.470 2.063 3.205 1.00 0.00 H new ATOM 0 HD2 LYS A 13 5.703 1.968 2.513 1.00 0.00 H new ATOM 0 HD3 LYS A 13 5.287 1.589 0.853 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.218 3.770 0.262 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.209 4.192 1.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.164 5.347 2.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.363 3.977 2.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 7.159 4.071 1.489 1.00 0.00 H new ATOM 186 N GLU A 14 3.379 -0.071 4.858 1.00 0.00 N ATOM 187 CA GLU A 14 3.954 -0.601 6.090 1.00 0.00 C ATOM 188 C GLU A 14 2.957 -1.543 6.746 1.00 0.00 C ATOM 189 O GLU A 14 3.322 -2.575 7.312 1.00 0.00 O ATOM 190 CB GLU A 14 4.309 0.538 7.050 1.00 0.00 C ATOM 191 CG GLU A 14 5.668 1.163 6.775 1.00 0.00 C ATOM 192 CD GLU A 14 6.735 0.686 7.741 1.00 0.00 C ATOM 193 OE1 GLU A 14 6.390 0.374 8.900 1.00 0.00 O ATOM 194 OE2 GLU A 14 7.915 0.622 7.337 1.00 0.00 O ATOM 0 H GLU A 14 3.500 0.934 4.734 1.00 0.00 H new ATOM 0 HA GLU A 14 4.868 -1.145 5.851 1.00 0.00 H new ATOM 0 HB2 GLU A 14 3.543 1.310 6.984 1.00 0.00 H new ATOM 0 HB3 GLU A 14 4.292 0.159 8.072 1.00 0.00 H new ATOM 0 HG2 GLU A 14 5.973 0.926 5.756 1.00 0.00 H new ATOM 0 HG3 GLU A 14 5.584 2.248 6.838 1.00 0.00 H new ATOM 201 N ALA A 15 1.689 -1.176 6.639 1.00 0.00 N ATOM 202 CA ALA A 15 0.610 -1.983 7.193 1.00 0.00 C ATOM 203 C ALA A 15 0.197 -3.084 6.216 1.00 0.00 C ATOM 204 O ALA A 15 -0.063 -4.219 6.617 1.00 0.00 O ATOM 205 CB ALA A 15 -0.584 -1.105 7.540 1.00 0.00 C ATOM 0 H ALA A 15 1.380 -0.323 6.173 1.00 0.00 H new ATOM 0 HA ALA A 15 0.972 -2.456 8.106 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -1.382 -1.722 7.953 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -0.285 -0.359 8.276 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -0.941 -0.604 6.640 1.00 0.00 H new ATOM 211 N ALA A 16 0.142 -2.741 4.929 1.00 0.00 N ATOM 212 CA ALA A 16 -0.238 -3.702 3.897 1.00 0.00 C ATOM 213 C ALA A 16 0.788 -4.824 3.779 1.00 0.00 C ATOM 214 O ALA A 16 0.459 -5.936 3.366 1.00 0.00 O ATOM 215 CB ALA A 16 -0.413 -3.007 2.554 1.00 0.00 C ATOM 0 H ALA A 16 0.355 -1.807 4.578 1.00 0.00 H new ATOM 0 HA ALA A 16 -1.190 -4.143 4.192 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.696 -3.740 1.799 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.193 -2.250 2.635 1.00 0.00 H new ATOM 0 HB3 ALA A 16 0.525 -2.532 2.265 1.00 0.00 H new ATOM 221 N ILE A 17 2.032 -4.529 4.144 1.00 0.00 N ATOM 222 CA ILE A 17 3.093 -5.522 4.075 1.00 0.00 C ATOM 223 C ILE A 17 3.007 -6.477 5.255 1.00 0.00 C ATOM 224 O ILE A 17 3.309 -7.665 5.129 1.00 0.00 O ATOM 225 CB ILE A 17 4.490 -4.873 4.031 1.00 0.00 C ATOM 226 CG1 ILE A 17 4.742 -4.046 5.291 1.00 0.00 C ATOM 227 CG2 ILE A 17 4.629 -4.006 2.788 1.00 0.00 C ATOM 228 CD1 ILE A 17 6.096 -3.370 5.308 1.00 0.00 C ATOM 0 H ILE A 17 2.327 -3.615 4.488 1.00 0.00 H new ATOM 0 HA ILE A 17 2.952 -6.077 3.147 1.00 0.00 H new ATOM 0 HB ILE A 17 5.237 -5.666 3.989 1.00 0.00 H new ATOM 0 HG12 ILE A 17 3.965 -3.287 5.380 1.00 0.00 H new ATOM 0 HG13 ILE A 17 4.657 -4.693 6.164 1.00 0.00 H new ATOM 0 HG21 ILE A 17 5.620 -3.553 2.769 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.494 -4.621 1.898 1.00 0.00 H new ATOM 0 HG23 ILE A 17 3.872 -3.222 2.805 1.00 0.00 H new ATOM 0 HD11 ILE A 17 6.207 -2.801 6.231 1.00 0.00 H new ATOM 0 HD12 ILE A 17 6.880 -4.125 5.251 1.00 0.00 H new ATOM 0 HD13 ILE A 17 6.177 -2.697 4.454 1.00 0.00 H new ATOM 240 N LYS A 18 2.570 -5.959 6.400 1.00 0.00 N ATOM 241 CA LYS A 18 2.419 -6.781 7.595 1.00 0.00 C ATOM 242 C LYS A 18 1.572 -8.004 7.276 1.00 0.00 C ATOM 243 O LYS A 18 1.861 -9.111 7.732 1.00 0.00 O ATOM 244 CB LYS A 18 1.782 -5.967 8.724 1.00 0.00 C ATOM 245 CG LYS A 18 2.608 -5.948 10.001 1.00 0.00 C ATOM 246 CD LYS A 18 1.728 -6.039 11.236 1.00 0.00 C ATOM 247 CE LYS A 18 2.542 -5.896 12.512 1.00 0.00 C ATOM 248 NZ LYS A 18 1.694 -6.013 13.726 1.00 0.00 N ATOM 0 H LYS A 18 2.316 -4.979 6.524 1.00 0.00 H new ATOM 0 HA LYS A 18 3.404 -7.111 7.925 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.632 -4.943 8.383 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.796 -6.377 8.945 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.312 -6.780 9.993 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.198 -5.032 10.040 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.967 -5.260 11.200 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.205 -6.995 11.242 1.00 0.00 H new ATOM 0 HE2 LYS A 18 3.317 -6.662 12.536 1.00 0.00 H new ATOM 0 HE3 LYS A 18 3.047 -4.930 12.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.286 -5.910 14.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.970 -5.267 13.717 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.231 -6.944 13.738 1.00 0.00 H new ATOM 262 N GLU A 19 0.539 -7.799 6.465 1.00 0.00 N ATOM 263 CA GLU A 19 -0.329 -8.893 6.057 1.00 0.00 C ATOM 264 C GLU A 19 0.446 -9.845 5.163 1.00 0.00 C ATOM 265 O GLU A 19 0.280 -11.061 5.236 1.00 0.00 O ATOM 266 CB GLU A 19 -1.563 -8.358 5.322 1.00 0.00 C ATOM 267 CG GLU A 19 -2.875 -8.691 6.012 1.00 0.00 C ATOM 268 CD GLU A 19 -2.949 -8.132 7.420 1.00 0.00 C ATOM 269 OE1 GLU A 19 -2.305 -7.095 7.681 1.00 0.00 O ATOM 270 OE2 GLU A 19 -3.653 -8.732 8.260 1.00 0.00 O ATOM 0 H GLU A 19 0.285 -6.889 6.080 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.669 -9.427 6.944 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -1.477 -7.276 5.226 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -1.579 -8.767 4.312 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -3.702 -8.295 5.423 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.999 -9.773 6.047 1.00 0.00 H new ATOM 277 N LEU A 20 1.314 -9.276 4.335 1.00 0.00 N ATOM 278 CA LEU A 20 2.140 -10.067 3.441 1.00 0.00 C ATOM 279 C LEU A 20 3.095 -10.933 4.251 1.00 0.00 C ATOM 280 O LEU A 20 3.430 -12.049 3.857 1.00 0.00 O ATOM 281 CB LEU A 20 2.924 -9.154 2.497 1.00 0.00 C ATOM 282 CG LEU A 20 2.687 -9.422 1.011 1.00 0.00 C ATOM 283 CD1 LEU A 20 1.699 -8.418 0.436 1.00 0.00 C ATOM 284 CD2 LEU A 20 3.996 -9.383 0.243 1.00 0.00 C ATOM 0 H LEU A 20 1.462 -8.269 4.267 1.00 0.00 H new ATOM 0 HA LEU A 20 1.497 -10.713 2.843 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.661 -8.118 2.713 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.988 -9.263 2.707 1.00 0.00 H new ATOM 0 HG LEU A 20 2.261 -10.420 0.909 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.544 -8.626 -0.623 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.749 -8.499 0.965 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.095 -7.409 0.554 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.804 -9.576 -0.812 1.00 0.00 H new ATOM 0 HD22 LEU A 20 4.454 -8.400 0.355 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.670 -10.144 0.635 1.00 0.00 H new ATOM 296 N LYS A 21 3.511 -10.411 5.401 1.00 0.00 N ATOM 297 CA LYS A 21 4.409 -11.135 6.288 1.00 0.00 C ATOM 298 C LYS A 21 3.624 -12.172 7.077 1.00 0.00 C ATOM 299 O LYS A 21 4.117 -13.265 7.358 1.00 0.00 O ATOM 300 CB LYS A 21 5.116 -10.171 7.241 1.00 0.00 C ATOM 301 CG LYS A 21 6.153 -10.843 8.127 1.00 0.00 C ATOM 302 CD LYS A 21 6.113 -10.300 9.548 1.00 0.00 C ATOM 303 CE LYS A 21 5.487 -11.297 10.510 1.00 0.00 C ATOM 304 NZ LYS A 21 5.544 -10.821 11.919 1.00 0.00 N ATOM 0 H LYS A 21 3.239 -9.488 5.739 1.00 0.00 H new ATOM 0 HA LYS A 21 5.166 -11.639 5.687 1.00 0.00 H new ATOM 0 HB2 LYS A 21 5.601 -9.387 6.659 1.00 0.00 H new ATOM 0 HB3 LYS A 21 4.371 -9.685 7.872 1.00 0.00 H new ATOM 0 HG2 LYS A 21 5.977 -11.919 8.143 1.00 0.00 H new ATOM 0 HG3 LYS A 21 7.147 -10.689 7.706 1.00 0.00 H new ATOM 0 HD2 LYS A 21 7.125 -10.063 9.876 1.00 0.00 H new ATOM 0 HD3 LYS A 21 5.546 -9.370 9.567 1.00 0.00 H new ATOM 0 HE2 LYS A 21 4.449 -11.471 10.228 1.00 0.00 H new ATOM 0 HE3 LYS A 21 6.004 -12.253 10.429 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 5.107 -11.529 12.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 6.536 -10.679 12.198 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 5.029 -9.921 12.003 1.00 0.00 H new ATOM 318 N GLN A 22 2.387 -11.822 7.421 1.00 0.00 N ATOM 319 CA GLN A 22 1.517 -12.724 8.165 1.00 0.00 C ATOM 320 C GLN A 22 0.946 -13.795 7.239 1.00 0.00 C ATOM 321 O GLN A 22 0.631 -14.902 7.672 1.00 0.00 O ATOM 322 CB GLN A 22 0.383 -11.941 8.829 1.00 0.00 C ATOM 323 CG GLN A 22 0.194 -12.275 10.300 1.00 0.00 C ATOM 324 CD GLN A 22 0.740 -11.198 11.218 1.00 0.00 C ATOM 325 OE1 GLN A 22 -0.013 -10.394 11.767 1.00 0.00 O ATOM 326 NE2 GLN A 22 2.057 -11.177 11.386 1.00 0.00 N ATOM 0 H GLN A 22 1.966 -10.920 7.196 1.00 0.00 H new ATOM 0 HA GLN A 22 2.106 -13.212 8.941 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.583 -10.874 8.730 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -0.547 -12.142 8.297 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -0.868 -12.416 10.503 1.00 0.00 H new ATOM 0 HG3 GLN A 22 0.689 -13.221 10.521 1.00 0.00 H new ATOM 0 HE21 GLN A 22 2.643 -11.864 10.911 1.00 0.00 H new ATOM 0 HE22 GLN A 22 2.483 -10.474 11.990 1.00 0.00 H new ATOM 335 N TYR A 23 0.822 -13.452 5.959 1.00 0.00 N ATOM 336 CA TYR A 23 0.296 -14.377 4.962 1.00 0.00 C ATOM 337 C TYR A 23 1.394 -15.301 4.452 1.00 0.00 C ATOM 338 O TYR A 23 1.191 -16.507 4.312 1.00 0.00 O ATOM 339 CB TYR A 23 -0.309 -13.606 3.787 1.00 0.00 C ATOM 340 CG TYR A 23 -1.777 -13.303 3.949 1.00 0.00 C ATOM 341 CD1 TYR A 23 -2.708 -14.326 4.047 1.00 0.00 C ATOM 342 CD2 TYR A 23 -2.231 -11.994 4.000 1.00 0.00 C ATOM 343 CE1 TYR A 23 -4.054 -14.053 4.190 1.00 0.00 C ATOM 344 CE2 TYR A 23 -3.574 -11.711 4.143 1.00 0.00 C ATOM 345 CZ TYR A 23 -4.482 -12.743 4.238 1.00 0.00 C ATOM 346 OH TYR A 23 -5.822 -12.465 4.380 1.00 0.00 O ATOM 0 H TYR A 23 1.080 -12.537 5.589 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.480 -14.978 5.436 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.234 -12.669 3.661 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.165 -14.183 2.873 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -2.375 -15.353 4.011 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.522 -11.183 3.927 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -4.767 -14.861 4.264 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -3.912 -10.686 4.180 1.00 0.00 H new ATOM 0 HH TYR A 23 -5.955 -11.494 4.397 1.00 0.00 H new ATOM 356 N GLY A 24 2.558 -14.725 4.174 1.00 0.00 N ATOM 357 CA GLY A 24 3.673 -15.509 3.682 1.00 0.00 C ATOM 358 C GLY A 24 3.903 -15.345 2.189 1.00 0.00 C ATOM 359 O GLY A 24 4.782 -15.996 1.623 1.00 0.00 O ATOM 0 H GLY A 24 2.749 -13.729 4.281 1.00 0.00 H new ATOM 0 HA2 GLY A 24 4.577 -15.219 4.217 1.00 0.00 H new ATOM 0 HA3 GLY A 24 3.495 -16.561 3.903 1.00 0.00 H new ATOM 363 N ILE A 25 3.119 -14.479 1.541 1.00 0.00 N ATOM 364 CA ILE A 25 3.270 -14.256 0.098 1.00 0.00 C ATOM 365 C ILE A 25 4.736 -13.991 -0.260 1.00 0.00 C ATOM 366 O ILE A 25 5.582 -13.873 0.625 1.00 0.00 O ATOM 367 CB ILE A 25 2.395 -13.089 -0.436 1.00 0.00 C ATOM 368 CG1 ILE A 25 1.322 -12.664 0.575 1.00 0.00 C ATOM 369 CG2 ILE A 25 1.735 -13.496 -1.745 1.00 0.00 C ATOM 370 CD1 ILE A 25 0.382 -11.604 0.039 1.00 0.00 C ATOM 0 H ILE A 25 2.384 -13.928 1.983 1.00 0.00 H new ATOM 0 HA ILE A 25 2.925 -15.172 -0.383 1.00 0.00 H new ATOM 0 HB ILE A 25 3.051 -12.234 -0.600 1.00 0.00 H new ATOM 0 HG12 ILE A 25 0.742 -13.539 0.869 1.00 0.00 H new ATOM 0 HG13 ILE A 25 1.809 -12.287 1.475 1.00 0.00 H new ATOM 0 HG21 ILE A 25 1.123 -12.674 -2.115 1.00 0.00 H new ATOM 0 HG22 ILE A 25 2.503 -13.736 -2.480 1.00 0.00 H new ATOM 0 HG23 ILE A 25 1.106 -14.371 -1.579 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -0.352 -11.348 0.803 1.00 0.00 H new ATOM 0 HD12 ILE A 25 0.952 -10.714 -0.229 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -0.131 -11.986 -0.844 1.00 0.00 H new ATOM 382 N GLY A 26 5.039 -13.912 -1.557 1.00 0.00 N ATOM 383 CA GLY A 26 6.406 -13.677 -1.982 1.00 0.00 C ATOM 384 C GLY A 26 6.900 -12.286 -1.642 1.00 0.00 C ATOM 385 O GLY A 26 6.143 -11.317 -1.708 1.00 0.00 O ATOM 0 H GLY A 26 4.363 -14.007 -2.315 1.00 0.00 H new ATOM 0 HA2 GLY A 26 7.058 -14.413 -1.513 1.00 0.00 H new ATOM 0 HA3 GLY A 26 6.477 -13.829 -3.059 1.00 0.00 H new ATOM 389 N ASP A 27 8.178 -12.187 -1.286 1.00 0.00 N ATOM 390 CA ASP A 27 8.780 -10.904 -0.943 1.00 0.00 C ATOM 391 C ASP A 27 8.653 -9.921 -2.103 1.00 0.00 C ATOM 392 O ASP A 27 8.697 -8.706 -1.914 1.00 0.00 O ATOM 393 CB ASP A 27 10.251 -11.087 -0.568 1.00 0.00 C ATOM 394 CG ASP A 27 11.056 -11.730 -1.681 1.00 0.00 C ATOM 395 OD1 ASP A 27 11.286 -11.060 -2.710 1.00 0.00 O ATOM 396 OD2 ASP A 27 11.457 -12.902 -1.522 1.00 0.00 O ATOM 0 H ASP A 27 8.816 -12.981 -1.228 1.00 0.00 H new ATOM 0 HA ASP A 27 8.246 -10.497 -0.084 1.00 0.00 H new ATOM 0 HB2 ASP A 27 10.684 -10.117 -0.324 1.00 0.00 H new ATOM 0 HB3 ASP A 27 10.321 -11.702 0.329 1.00 0.00 H new ATOM 401 N TYR A 28 8.488 -10.458 -3.306 1.00 0.00 N ATOM 402 CA TYR A 28 8.343 -9.637 -4.503 1.00 0.00 C ATOM 403 C TYR A 28 7.326 -8.524 -4.288 1.00 0.00 C ATOM 404 O TYR A 28 7.537 -7.377 -4.678 1.00 0.00 O ATOM 405 CB TYR A 28 7.864 -10.498 -5.670 1.00 0.00 C ATOM 406 CG TYR A 28 8.356 -9.997 -7.003 1.00 0.00 C ATOM 407 CD1 TYR A 28 9.694 -9.696 -7.194 1.00 0.00 C ATOM 408 CD2 TYR A 28 7.479 -9.807 -8.061 1.00 0.00 C ATOM 409 CE1 TYR A 28 10.151 -9.221 -8.405 1.00 0.00 C ATOM 410 CE2 TYR A 28 7.926 -9.331 -9.277 1.00 0.00 C ATOM 411 CZ TYR A 28 9.263 -9.039 -9.446 1.00 0.00 C ATOM 412 OH TYR A 28 9.714 -8.563 -10.655 1.00 0.00 O ATOM 0 H TYR A 28 8.451 -11.463 -3.479 1.00 0.00 H new ATOM 0 HA TYR A 28 9.317 -9.200 -4.721 1.00 0.00 H new ATOM 0 HB2 TYR A 28 8.205 -11.523 -5.524 1.00 0.00 H new ATOM 0 HB3 TYR A 28 6.774 -10.522 -5.675 1.00 0.00 H new ATOM 0 HD1 TYR A 28 10.391 -9.836 -6.381 1.00 0.00 H new ATOM 0 HD2 TYR A 28 6.431 -10.035 -7.931 1.00 0.00 H new ATOM 0 HE1 TYR A 28 11.198 -8.993 -8.538 1.00 0.00 H new ATOM 0 HE2 TYR A 28 7.232 -9.188 -10.092 1.00 0.00 H new ATOM 0 HH TYR A 28 8.963 -8.494 -11.280 1.00 0.00 H new ATOM 422 N TYR A 29 6.205 -8.907 -3.701 1.00 0.00 N ATOM 423 CA TYR A 29 5.091 -7.997 -3.456 1.00 0.00 C ATOM 424 C TYR A 29 5.375 -7.002 -2.337 1.00 0.00 C ATOM 425 O TYR A 29 5.260 -5.798 -2.534 1.00 0.00 O ATOM 426 CB TYR A 29 3.842 -8.827 -3.179 1.00 0.00 C ATOM 427 CG TYR A 29 3.731 -9.984 -4.146 1.00 0.00 C ATOM 428 CD1 TYR A 29 4.168 -9.848 -5.463 1.00 0.00 C ATOM 429 CD2 TYR A 29 3.220 -11.210 -3.747 1.00 0.00 C ATOM 430 CE1 TYR A 29 4.092 -10.903 -6.349 1.00 0.00 C ATOM 431 CE2 TYR A 29 3.143 -12.271 -4.629 1.00 0.00 C ATOM 432 CZ TYR A 29 3.580 -12.113 -5.928 1.00 0.00 C ATOM 433 OH TYR A 29 3.504 -13.169 -6.808 1.00 0.00 O ATOM 0 H TYR A 29 6.038 -9.860 -3.379 1.00 0.00 H new ATOM 0 HA TYR A 29 4.936 -7.385 -4.345 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.872 -9.205 -2.157 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.957 -8.196 -3.259 1.00 0.00 H new ATOM 0 HD1 TYR A 29 4.572 -8.903 -5.795 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.877 -11.338 -2.731 1.00 0.00 H new ATOM 0 HE1 TYR A 29 4.432 -10.782 -7.367 1.00 0.00 H new ATOM 0 HE2 TYR A 29 2.743 -13.220 -4.303 1.00 0.00 H new ATOM 0 HH TYR A 29 3.121 -13.948 -6.352 1.00 0.00 H new ATOM 443 N ILE A 30 5.770 -7.473 -1.167 1.00 0.00 N ATOM 444 CA ILE A 30 6.082 -6.550 -0.080 1.00 0.00 C ATOM 445 C ILE A 30 7.003 -5.450 -0.613 1.00 0.00 C ATOM 446 O ILE A 30 6.972 -4.305 -0.155 1.00 0.00 O ATOM 447 CB ILE A 30 6.740 -7.283 1.103 1.00 0.00 C ATOM 448 CG1 ILE A 30 7.150 -6.306 2.211 1.00 0.00 C ATOM 449 CG2 ILE A 30 7.925 -8.091 0.618 1.00 0.00 C ATOM 450 CD1 ILE A 30 8.370 -5.473 1.886 1.00 0.00 C ATOM 0 H ILE A 30 5.882 -8.462 -0.944 1.00 0.00 H new ATOM 0 HA ILE A 30 5.156 -6.108 0.288 1.00 0.00 H new ATOM 0 HB ILE A 30 6.007 -7.965 1.534 1.00 0.00 H new ATOM 0 HG12 ILE A 30 6.314 -5.639 2.419 1.00 0.00 H new ATOM 0 HG13 ILE A 30 7.342 -6.870 3.124 1.00 0.00 H new ATOM 0 HG21 ILE A 30 8.384 -8.606 1.462 1.00 0.00 H new ATOM 0 HG22 ILE A 30 7.590 -8.824 -0.116 1.00 0.00 H new ATOM 0 HG23 ILE A 30 8.656 -7.425 0.158 1.00 0.00 H new ATOM 0 HD11 ILE A 30 8.591 -4.810 2.722 1.00 0.00 H new ATOM 0 HD12 ILE A 30 9.222 -6.129 1.709 1.00 0.00 H new ATOM 0 HD13 ILE A 30 8.177 -4.879 0.993 1.00 0.00 H new ATOM 462 N LYS A 31 7.799 -5.818 -1.615 1.00 0.00 N ATOM 463 CA LYS A 31 8.719 -4.895 -2.261 1.00 0.00 C ATOM 464 C LYS A 31 8.018 -4.101 -3.357 1.00 0.00 C ATOM 465 O LYS A 31 8.115 -2.874 -3.406 1.00 0.00 O ATOM 466 CB LYS A 31 9.886 -5.669 -2.864 1.00 0.00 C ATOM 467 CG LYS A 31 11.238 -5.007 -2.646 1.00 0.00 C ATOM 468 CD LYS A 31 11.996 -5.652 -1.497 1.00 0.00 C ATOM 469 CE LYS A 31 11.497 -5.155 -0.150 1.00 0.00 C ATOM 470 NZ LYS A 31 12.610 -4.975 0.822 1.00 0.00 N ATOM 0 H LYS A 31 7.822 -6.763 -1.998 1.00 0.00 H new ATOM 0 HA LYS A 31 9.086 -4.197 -1.508 1.00 0.00 H new ATOM 0 HB2 LYS A 31 9.908 -6.670 -2.433 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.718 -5.787 -3.934 1.00 0.00 H new ATOM 0 HG2 LYS A 31 11.830 -5.077 -3.559 1.00 0.00 H new ATOM 0 HG3 LYS A 31 11.096 -3.946 -2.439 1.00 0.00 H new ATOM 0 HD2 LYS A 31 11.886 -6.735 -1.550 1.00 0.00 H new ATOM 0 HD3 LYS A 31 13.060 -5.435 -1.594 1.00 0.00 H new ATOM 0 HE2 LYS A 31 10.975 -4.208 -0.283 1.00 0.00 H new ATOM 0 HE3 LYS A 31 10.774 -5.864 0.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 12.228 -4.635 1.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 13.093 -5.884 0.969 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 13.287 -4.280 0.449 1.00 0.00 H new ATOM 484 N LEU A 32 7.308 -4.807 -4.238 1.00 0.00 N ATOM 485 CA LEU A 32 6.590 -4.163 -5.332 1.00 0.00 C ATOM 486 C LEU A 32 5.679 -3.043 -4.800 1.00 0.00 C ATOM 487 O LEU A 32 5.258 -2.160 -5.549 1.00 0.00 O ATOM 488 CB LEU A 32 5.819 -5.228 -6.153 1.00 0.00 C ATOM 489 CG LEU A 32 4.304 -5.241 -6.002 1.00 0.00 C ATOM 490 CD1 LEU A 32 3.959 -5.201 -4.538 1.00 0.00 C ATOM 491 CD2 LEU A 32 3.676 -4.076 -6.749 1.00 0.00 C ATOM 0 H LEU A 32 7.216 -5.823 -4.213 1.00 0.00 H new ATOM 0 HA LEU A 32 7.301 -3.686 -6.006 1.00 0.00 H new ATOM 0 HB2 LEU A 32 6.055 -5.082 -7.207 1.00 0.00 H new ATOM 0 HB3 LEU A 32 6.197 -6.212 -5.875 1.00 0.00 H new ATOM 0 HG LEU A 32 3.902 -6.155 -6.438 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.876 -5.210 -4.419 1.00 0.00 H new ATOM 0 HD12 LEU A 32 4.386 -6.071 -4.040 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.365 -4.293 -4.093 1.00 0.00 H new ATOM 0 HD21 LEU A 32 2.593 -4.106 -6.626 1.00 0.00 H new ATOM 0 HD22 LEU A 32 4.060 -3.138 -6.349 1.00 0.00 H new ATOM 0 HD23 LEU A 32 3.923 -4.147 -7.808 1.00 0.00 H new ATOM 503 N ILE A 33 5.397 -3.084 -3.492 1.00 0.00 N ATOM 504 CA ILE A 33 4.561 -2.086 -2.836 1.00 0.00 C ATOM 505 C ILE A 33 5.364 -0.822 -2.542 1.00 0.00 C ATOM 506 O ILE A 33 5.001 0.272 -2.975 1.00 0.00 O ATOM 507 CB ILE A 33 3.984 -2.647 -1.511 1.00 0.00 C ATOM 508 CG1 ILE A 33 2.835 -3.616 -1.812 1.00 0.00 C ATOM 509 CG2 ILE A 33 3.529 -1.525 -0.581 1.00 0.00 C ATOM 510 CD1 ILE A 33 2.004 -3.994 -0.602 1.00 0.00 C ATOM 0 H ILE A 33 5.744 -3.810 -2.865 1.00 0.00 H new ATOM 0 HA ILE A 33 3.740 -1.840 -3.510 1.00 0.00 H new ATOM 0 HB ILE A 33 4.774 -3.191 -0.994 1.00 0.00 H new ATOM 0 HG12 ILE A 33 2.182 -3.166 -2.560 1.00 0.00 H new ATOM 0 HG13 ILE A 33 3.247 -4.524 -2.253 1.00 0.00 H new ATOM 0 HG21 ILE A 33 3.130 -1.954 0.338 1.00 0.00 H new ATOM 0 HG22 ILE A 33 4.377 -0.883 -0.344 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.755 -0.936 -1.073 1.00 0.00 H new ATOM 0 HD11 ILE A 33 1.214 -4.682 -0.904 1.00 0.00 H new ATOM 0 HD12 ILE A 33 2.640 -4.476 0.140 1.00 0.00 H new ATOM 0 HD13 ILE A 33 1.559 -3.097 -0.171 1.00 0.00 H new ATOM 522 N ASN A 34 6.450 -0.982 -1.796 1.00 0.00 N ATOM 523 CA ASN A 34 7.302 0.143 -1.432 1.00 0.00 C ATOM 524 C ASN A 34 7.717 0.956 -2.660 1.00 0.00 C ATOM 525 O ASN A 34 8.066 2.132 -2.544 1.00 0.00 O ATOM 526 CB ASN A 34 8.544 -0.354 -0.691 1.00 0.00 C ATOM 527 CG ASN A 34 8.823 0.440 0.571 1.00 0.00 C ATOM 528 OD1 ASN A 34 9.729 1.271 0.608 1.00 0.00 O ATOM 529 ND2 ASN A 34 8.040 0.185 1.614 1.00 0.00 N ATOM 0 H ASN A 34 6.762 -1.882 -1.431 1.00 0.00 H new ATOM 0 HA ASN A 34 6.726 0.796 -0.776 1.00 0.00 H new ATOM 0 HB2 ASN A 34 8.414 -1.405 -0.434 1.00 0.00 H new ATOM 0 HB3 ASN A 34 9.407 -0.293 -1.353 1.00 0.00 H new ATOM 0 HD21 ASN A 34 8.179 0.688 2.491 1.00 0.00 H new ATOM 0 HD22 ASN A 34 7.300 -0.513 1.538 1.00 0.00 H new ATOM 536 N ASN A 35 7.689 0.325 -3.831 1.00 0.00 N ATOM 537 CA ASN A 35 8.075 0.995 -5.070 1.00 0.00 C ATOM 538 C ASN A 35 7.045 2.042 -5.489 1.00 0.00 C ATOM 539 O ASN A 35 7.354 2.952 -6.260 1.00 0.00 O ATOM 540 CB ASN A 35 8.255 -0.030 -6.190 1.00 0.00 C ATOM 541 CG ASN A 35 9.257 0.424 -7.233 1.00 0.00 C ATOM 542 OD1 ASN A 35 10.322 -0.172 -7.389 1.00 0.00 O ATOM 543 ND2 ASN A 35 8.919 1.486 -7.956 1.00 0.00 N ATOM 0 H ASN A 35 7.404 -0.647 -3.948 1.00 0.00 H new ATOM 0 HA ASN A 35 9.020 1.506 -4.887 1.00 0.00 H new ATOM 0 HB2 ASN A 35 8.584 -0.977 -5.763 1.00 0.00 H new ATOM 0 HB3 ASN A 35 7.293 -0.213 -6.669 1.00 0.00 H new ATOM 0 HD21 ASN A 35 9.553 1.837 -8.674 1.00 0.00 H new ATOM 0 HD22 ASN A 35 8.025 1.950 -7.793 1.00 0.00 H new ATOM 550 N ALA A 36 5.821 1.908 -4.989 1.00 0.00 N ATOM 551 CA ALA A 36 4.752 2.842 -5.326 1.00 0.00 C ATOM 552 C ALA A 36 5.083 4.263 -4.891 1.00 0.00 C ATOM 553 O ALA A 36 5.943 4.483 -4.037 1.00 0.00 O ATOM 554 CB ALA A 36 3.441 2.394 -4.701 1.00 0.00 C ATOM 0 H ALA A 36 5.545 1.163 -4.350 1.00 0.00 H new ATOM 0 HA ALA A 36 4.650 2.844 -6.411 1.00 0.00 H new ATOM 0 HB1 ALA A 36 2.653 3.101 -4.962 1.00 0.00 H new ATOM 0 HB2 ALA A 36 3.179 1.404 -5.075 1.00 0.00 H new ATOM 0 HB3 ALA A 36 3.549 2.355 -3.617 1.00 0.00 H new ATOM 560 N LYS A 37 4.385 5.221 -5.488 1.00 0.00 N ATOM 561 CA LYS A 37 4.579 6.622 -5.177 1.00 0.00 C ATOM 562 C LYS A 37 3.383 7.172 -4.406 1.00 0.00 C ATOM 563 O LYS A 37 3.525 8.064 -3.566 1.00 0.00 O ATOM 564 CB LYS A 37 4.789 7.421 -6.462 1.00 0.00 C ATOM 565 CG LYS A 37 5.937 6.909 -7.320 1.00 0.00 C ATOM 566 CD LYS A 37 5.522 6.765 -8.777 1.00 0.00 C ATOM 567 CE LYS A 37 4.832 5.438 -9.033 1.00 0.00 C ATOM 568 NZ LYS A 37 3.770 5.554 -10.070 1.00 0.00 N ATOM 0 H LYS A 37 3.673 5.045 -6.197 1.00 0.00 H new ATOM 0 HA LYS A 37 5.466 6.717 -4.551 1.00 0.00 H new ATOM 0 HB2 LYS A 37 3.870 7.397 -7.048 1.00 0.00 H new ATOM 0 HB3 LYS A 37 4.976 8.464 -6.205 1.00 0.00 H new ATOM 0 HG2 LYS A 37 6.781 7.595 -7.247 1.00 0.00 H new ATOM 0 HG3 LYS A 37 6.275 5.945 -6.940 1.00 0.00 H new ATOM 0 HD2 LYS A 37 4.853 7.582 -9.048 1.00 0.00 H new ATOM 0 HD3 LYS A 37 6.401 6.848 -9.416 1.00 0.00 H new ATOM 0 HE2 LYS A 37 5.570 4.701 -9.350 1.00 0.00 H new ATOM 0 HE3 LYS A 37 4.394 5.072 -8.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 3.324 4.626 -10.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 3.052 6.238 -9.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 4.191 5.879 -10.964 1.00 0.00 H new ATOM 582 N THR A 38 2.208 6.627 -4.690 1.00 0.00 N ATOM 583 CA THR A 38 0.980 7.039 -4.023 1.00 0.00 C ATOM 584 C THR A 38 0.667 6.072 -2.884 1.00 0.00 C ATOM 585 O THR A 38 1.578 5.474 -2.312 1.00 0.00 O ATOM 586 CB THR A 38 -0.175 7.086 -5.026 1.00 0.00 C ATOM 587 OG1 THR A 38 -0.612 5.778 -5.350 1.00 0.00 O ATOM 588 CG2 THR A 38 0.184 7.785 -6.320 1.00 0.00 C ATOM 0 H THR A 38 2.079 5.891 -5.385 1.00 0.00 H new ATOM 0 HA THR A 38 1.112 8.039 -3.609 1.00 0.00 H new ATOM 0 HB THR A 38 -0.963 7.654 -4.532 1.00 0.00 H new ATOM 0 HG1 THR A 38 -1.352 5.830 -5.991 1.00 0.00 H new ATOM 0 HG21 THR A 38 -0.679 7.783 -6.986 1.00 0.00 H new ATOM 0 HG22 THR A 38 0.477 8.813 -6.109 1.00 0.00 H new ATOM 0 HG23 THR A 38 1.013 7.262 -6.798 1.00 0.00 H new ATOM 596 N VAL A 39 -0.613 5.906 -2.549 1.00 0.00 N ATOM 597 CA VAL A 39 -0.982 4.996 -1.477 1.00 0.00 C ATOM 598 C VAL A 39 -2.227 4.173 -1.805 1.00 0.00 C ATOM 599 O VAL A 39 -2.270 2.972 -1.538 1.00 0.00 O ATOM 600 CB VAL A 39 -1.189 5.733 -0.144 1.00 0.00 C ATOM 601 CG1 VAL A 39 -2.621 6.193 0.029 1.00 0.00 C ATOM 602 CG2 VAL A 39 -0.784 4.823 0.990 1.00 0.00 C ATOM 0 H VAL A 39 -1.395 6.382 -2.998 1.00 0.00 H new ATOM 0 HA VAL A 39 -0.141 4.311 -1.374 1.00 0.00 H new ATOM 0 HB VAL A 39 -0.566 6.627 -0.142 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -2.725 6.709 0.983 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -2.885 6.872 -0.781 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -3.285 5.329 0.010 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -0.928 5.339 1.939 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.397 3.922 0.970 1.00 0.00 H new ATOM 0 HG23 VAL A 39 0.266 4.550 0.881 1.00 0.00 H new ATOM 612 N GLU A 40 -3.241 4.821 -2.369 1.00 0.00 N ATOM 613 CA GLU A 40 -4.487 4.137 -2.712 1.00 0.00 C ATOM 614 C GLU A 40 -4.215 2.822 -3.431 1.00 0.00 C ATOM 615 O GLU A 40 -4.832 1.800 -3.131 1.00 0.00 O ATOM 616 CB GLU A 40 -5.368 5.037 -3.577 1.00 0.00 C ATOM 617 CG GLU A 40 -6.815 4.577 -3.659 1.00 0.00 C ATOM 618 CD GLU A 40 -7.797 5.720 -3.537 1.00 0.00 C ATOM 619 OE1 GLU A 40 -7.470 6.716 -2.858 1.00 0.00 O ATOM 620 OE2 GLU A 40 -8.895 5.624 -4.126 1.00 0.00 O ATOM 0 H GLU A 40 -3.227 5.815 -2.598 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.012 3.913 -1.783 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -5.340 6.051 -3.177 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -4.952 5.080 -4.583 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -6.976 4.064 -4.607 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -7.007 3.852 -2.868 1.00 0.00 H new ATOM 627 N GLY A 41 -3.281 2.851 -4.372 1.00 0.00 N ATOM 628 CA GLY A 41 -2.939 1.650 -5.105 1.00 0.00 C ATOM 629 C GLY A 41 -2.036 0.733 -4.304 1.00 0.00 C ATOM 630 O GLY A 41 -2.008 -0.473 -4.532 1.00 0.00 O ATOM 0 H GLY A 41 -2.755 3.683 -4.640 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -3.851 1.117 -5.373 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -2.444 1.923 -6.037 1.00 0.00 H new ATOM 634 N VAL A 42 -1.294 1.312 -3.366 1.00 0.00 N ATOM 635 CA VAL A 42 -0.378 0.550 -2.526 1.00 0.00 C ATOM 636 C VAL A 42 -1.106 -0.462 -1.648 1.00 0.00 C ATOM 637 O VAL A 42 -0.800 -1.653 -1.669 1.00 0.00 O ATOM 638 CB VAL A 42 0.448 1.479 -1.630 1.00 0.00 C ATOM 639 CG1 VAL A 42 1.471 0.673 -0.859 1.00 0.00 C ATOM 640 CG2 VAL A 42 1.122 2.552 -2.467 1.00 0.00 C ATOM 0 H VAL A 42 -1.310 2.312 -3.168 1.00 0.00 H new ATOM 0 HA VAL A 42 0.281 0.009 -3.205 1.00 0.00 H new ATOM 0 HB VAL A 42 -0.213 1.971 -0.917 1.00 0.00 H new ATOM 0 HG11 VAL A 42 2.055 1.339 -0.224 1.00 0.00 H new ATOM 0 HG12 VAL A 42 0.961 -0.065 -0.239 1.00 0.00 H new ATOM 0 HG13 VAL A 42 2.135 0.164 -1.558 1.00 0.00 H new ATOM 0 HG21 VAL A 42 1.706 3.206 -1.819 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.781 2.083 -3.198 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.364 3.139 -2.986 1.00 0.00 H new ATOM 650 N GLU A 43 -2.062 0.017 -0.866 1.00 0.00 N ATOM 651 CA GLU A 43 -2.821 -0.858 0.025 1.00 0.00 C ATOM 652 C GLU A 43 -3.583 -1.905 -0.776 1.00 0.00 C ATOM 653 O GLU A 43 -3.555 -3.092 -0.451 1.00 0.00 O ATOM 654 CB GLU A 43 -3.794 -0.042 0.878 1.00 0.00 C ATOM 655 CG GLU A 43 -4.321 1.198 0.177 1.00 0.00 C ATOM 656 CD GLU A 43 -5.555 1.771 0.845 1.00 0.00 C ATOM 657 OE1 GLU A 43 -5.526 1.965 2.079 1.00 0.00 O ATOM 658 OE2 GLU A 43 -6.550 2.026 0.134 1.00 0.00 O ATOM 0 H GLU A 43 -2.332 1.000 -0.828 1.00 0.00 H new ATOM 0 HA GLU A 43 -2.117 -1.365 0.685 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -4.635 -0.675 1.161 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -3.295 0.256 1.800 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -3.539 1.957 0.156 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -4.555 0.952 -0.859 1.00 0.00 H new ATOM 665 N SER A 44 -4.253 -1.458 -1.830 1.00 0.00 N ATOM 666 CA SER A 44 -5.010 -2.356 -2.687 1.00 0.00 C ATOM 667 C SER A 44 -4.068 -3.222 -3.515 1.00 0.00 C ATOM 668 O SER A 44 -4.439 -4.302 -3.970 1.00 0.00 O ATOM 669 CB SER A 44 -5.938 -1.557 -3.599 1.00 0.00 C ATOM 670 OG SER A 44 -7.241 -2.115 -3.620 1.00 0.00 O ATOM 0 H SER A 44 -4.287 -0.478 -2.111 1.00 0.00 H new ATOM 0 HA SER A 44 -5.615 -3.009 -2.059 1.00 0.00 H new ATOM 0 HB2 SER A 44 -5.988 -0.523 -3.256 1.00 0.00 H new ATOM 0 HB3 SER A 44 -5.531 -1.538 -4.610 1.00 0.00 H new ATOM 0 HG SER A 44 -7.815 -1.583 -4.210 1.00 0.00 H new ATOM 676 N LEU A 45 -2.839 -2.739 -3.701 1.00 0.00 N ATOM 677 CA LEU A 45 -1.832 -3.470 -4.467 1.00 0.00 C ATOM 678 C LEU A 45 -1.632 -4.868 -3.891 1.00 0.00 C ATOM 679 O LEU A 45 -1.813 -5.867 -4.587 1.00 0.00 O ATOM 680 CB LEU A 45 -0.504 -2.700 -4.464 1.00 0.00 C ATOM 681 CG LEU A 45 -0.118 -1.988 -5.775 1.00 0.00 C ATOM 682 CD1 LEU A 45 1.100 -2.640 -6.400 1.00 0.00 C ATOM 683 CD2 LEU A 45 -1.273 -1.922 -6.771 1.00 0.00 C ATOM 0 H LEU A 45 -2.518 -1.844 -3.331 1.00 0.00 H new ATOM 0 HA LEU A 45 -2.181 -3.567 -5.495 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -0.544 -1.954 -3.670 1.00 0.00 H new ATOM 0 HB3 LEU A 45 0.294 -3.397 -4.207 1.00 0.00 H new ATOM 0 HG LEU A 45 0.129 -0.959 -5.516 1.00 0.00 H new ATOM 0 HD11 LEU A 45 1.356 -2.122 -7.324 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.940 -2.582 -5.707 1.00 0.00 H new ATOM 0 HD13 LEU A 45 0.881 -3.685 -6.618 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.945 -1.410 -7.676 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -1.595 -2.933 -7.022 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -2.105 -1.376 -6.327 1.00 0.00 H new ATOM 694 N LYS A 46 -1.271 -4.935 -2.612 1.00 0.00 N ATOM 695 CA LYS A 46 -1.063 -6.216 -1.950 1.00 0.00 C ATOM 696 C LYS A 46 -2.398 -6.940 -1.778 1.00 0.00 C ATOM 697 O LYS A 46 -2.502 -8.144 -1.997 1.00 0.00 O ATOM 698 CB LYS A 46 -0.353 -6.012 -0.598 1.00 0.00 C ATOM 699 CG LYS A 46 -0.882 -6.873 0.545 1.00 0.00 C ATOM 700 CD LYS A 46 -2.112 -6.252 1.191 1.00 0.00 C ATOM 701 CE LYS A 46 -2.482 -6.961 2.483 1.00 0.00 C ATOM 702 NZ LYS A 46 -2.982 -6.011 3.515 1.00 0.00 N ATOM 0 H LYS A 46 -1.118 -4.121 -2.017 1.00 0.00 H new ATOM 0 HA LYS A 46 -0.419 -6.839 -2.571 1.00 0.00 H new ATOM 0 HB2 LYS A 46 0.709 -6.220 -0.728 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.440 -4.963 -0.313 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -1.130 -7.866 0.169 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -0.102 -7.002 1.295 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -1.924 -5.198 1.395 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -2.951 -6.298 0.497 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -3.246 -7.711 2.279 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -1.611 -7.490 2.869 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -3.760 -6.452 4.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -2.210 -5.771 4.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -3.326 -5.145 3.052 1.00 0.00 H new ATOM 716 N ASN A 47 -3.422 -6.202 -1.390 1.00 0.00 N ATOM 717 CA ASN A 47 -4.741 -6.793 -1.201 1.00 0.00 C ATOM 718 C ASN A 47 -5.249 -7.383 -2.511 1.00 0.00 C ATOM 719 O ASN A 47 -6.007 -8.352 -2.516 1.00 0.00 O ATOM 720 CB ASN A 47 -5.728 -5.748 -0.672 1.00 0.00 C ATOM 721 CG ASN A 47 -7.102 -6.332 -0.407 1.00 0.00 C ATOM 722 OD1 ASN A 47 -7.301 -7.544 -0.493 1.00 0.00 O ATOM 723 ND2 ASN A 47 -8.058 -5.471 -0.082 1.00 0.00 N ATOM 0 H ASN A 47 -3.371 -5.201 -1.200 1.00 0.00 H new ATOM 0 HA ASN A 47 -4.658 -7.593 -0.466 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -5.336 -5.316 0.249 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -5.815 -4.936 -1.394 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -9.003 -5.806 0.108 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -7.848 -4.475 -0.022 1.00 0.00 H new ATOM 730 N GLU A 48 -4.808 -6.800 -3.620 1.00 0.00 N ATOM 731 CA GLU A 48 -5.200 -7.280 -4.939 1.00 0.00 C ATOM 732 C GLU A 48 -4.409 -8.532 -5.284 1.00 0.00 C ATOM 733 O GLU A 48 -4.926 -9.459 -5.908 1.00 0.00 O ATOM 734 CB GLU A 48 -4.969 -6.202 -6.000 1.00 0.00 C ATOM 735 CG GLU A 48 -6.150 -5.264 -6.182 1.00 0.00 C ATOM 736 CD GLU A 48 -7.057 -5.685 -7.323 1.00 0.00 C ATOM 737 OE1 GLU A 48 -6.578 -6.394 -8.232 1.00 0.00 O ATOM 738 OE2 GLU A 48 -8.243 -5.307 -7.303 1.00 0.00 O ATOM 0 H GLU A 48 -4.180 -5.996 -3.632 1.00 0.00 H new ATOM 0 HA GLU A 48 -6.264 -7.518 -4.922 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -4.090 -5.618 -5.727 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -4.748 -6.683 -6.953 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -6.727 -5.228 -5.258 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -5.783 -4.255 -6.368 1.00 0.00 H new ATOM 745 N ILE A 49 -3.155 -8.558 -4.847 1.00 0.00 N ATOM 746 CA ILE A 49 -2.292 -9.708 -5.081 1.00 0.00 C ATOM 747 C ILE A 49 -2.812 -10.904 -4.296 1.00 0.00 C ATOM 748 O ILE A 49 -2.626 -12.057 -4.685 1.00 0.00 O ATOM 749 CB ILE A 49 -0.820 -9.417 -4.684 1.00 0.00 C ATOM 750 CG1 ILE A 49 -0.628 -9.425 -3.159 1.00 0.00 C ATOM 751 CG2 ILE A 49 -0.370 -8.085 -5.268 1.00 0.00 C ATOM 752 CD1 ILE A 49 0.730 -9.898 -2.722 1.00 0.00 C ATOM 0 H ILE A 49 -2.715 -7.797 -4.330 1.00 0.00 H new ATOM 0 HA ILE A 49 -2.308 -9.927 -6.149 1.00 0.00 H new ATOM 0 HB ILE A 49 -0.203 -10.215 -5.097 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -0.792 -8.418 -2.776 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -1.387 -10.065 -2.710 1.00 0.00 H new ATOM 0 HG21 ILE A 49 0.664 -7.893 -4.982 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -0.445 -8.120 -6.355 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -1.006 -7.287 -4.886 1.00 0.00 H new ATOM 0 HD11 ILE A 49 0.790 -9.876 -1.634 1.00 0.00 H new ATOM 0 HD12 ILE A 49 0.891 -10.917 -3.074 1.00 0.00 H new ATOM 0 HD13 ILE A 49 1.495 -9.244 -3.141 1.00 0.00 H new ATOM 764 N LEU A 50 -3.472 -10.601 -3.184 1.00 0.00 N ATOM 765 CA LEU A 50 -4.039 -11.615 -2.317 1.00 0.00 C ATOM 766 C LEU A 50 -5.387 -12.074 -2.852 1.00 0.00 C ATOM 767 O LEU A 50 -5.750 -13.245 -2.731 1.00 0.00 O ATOM 768 CB LEU A 50 -4.183 -11.055 -0.901 1.00 0.00 C ATOM 769 CG LEU A 50 -2.858 -10.812 -0.178 1.00 0.00 C ATOM 770 CD1 LEU A 50 -2.914 -9.524 0.625 1.00 0.00 C ATOM 771 CD2 LEU A 50 -2.513 -11.993 0.720 1.00 0.00 C ATOM 0 H LEU A 50 -3.626 -9.645 -2.863 1.00 0.00 H new ATOM 0 HA LEU A 50 -3.374 -12.478 -2.290 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -4.734 -10.116 -0.950 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -4.784 -11.746 -0.310 1.00 0.00 H new ATOM 0 HG LEU A 50 -2.072 -10.712 -0.927 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -1.961 -9.370 1.132 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -3.109 -8.686 -0.044 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -3.712 -9.591 1.365 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -1.567 -11.801 1.226 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -3.300 -12.128 1.462 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -2.425 -12.896 0.116 1.00 0.00 H new ATOM 783 N LYS A 51 -6.119 -11.149 -3.466 1.00 0.00 N ATOM 784 CA LYS A 51 -7.416 -11.473 -4.042 1.00 0.00 C ATOM 785 C LYS A 51 -7.257 -12.545 -5.116 1.00 0.00 C ATOM 786 O LYS A 51 -8.207 -13.251 -5.452 1.00 0.00 O ATOM 787 CB LYS A 51 -8.063 -10.222 -4.639 1.00 0.00 C ATOM 788 CG LYS A 51 -9.513 -10.424 -5.051 1.00 0.00 C ATOM 789 CD LYS A 51 -9.639 -10.683 -6.543 1.00 0.00 C ATOM 790 CE LYS A 51 -11.027 -10.336 -7.053 1.00 0.00 C ATOM 791 NZ LYS A 51 -11.278 -10.904 -8.405 1.00 0.00 N ATOM 0 H LYS A 51 -5.837 -10.175 -3.576 1.00 0.00 H new ATOM 0 HA LYS A 51 -8.063 -11.855 -3.252 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -8.010 -9.413 -3.910 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -7.488 -9.905 -5.509 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -9.935 -11.263 -4.498 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -10.094 -9.541 -4.784 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -8.895 -10.094 -7.080 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -9.426 -11.732 -6.751 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -11.775 -10.713 -6.356 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -11.141 -9.253 -7.087 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -12.235 -10.645 -8.718 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -10.580 -10.524 -9.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -11.194 -11.940 -8.367 1.00 0.00 H new ATOM 805 N ALA A 52 -6.040 -12.662 -5.646 1.00 0.00 N ATOM 806 CA ALA A 52 -5.742 -13.645 -6.676 1.00 0.00 C ATOM 807 C ALA A 52 -4.328 -14.194 -6.512 1.00 0.00 C ATOM 808 O ALA A 52 -3.466 -13.986 -7.367 1.00 0.00 O ATOM 809 CB ALA A 52 -5.919 -13.033 -8.056 1.00 0.00 C ATOM 0 H ALA A 52 -5.245 -12.084 -5.375 1.00 0.00 H new ATOM 0 HA ALA A 52 -6.441 -14.475 -6.569 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -5.693 -13.780 -8.817 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -6.948 -12.694 -8.175 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -5.243 -12.185 -8.167 1.00 0.00 H new