USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 381 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 16 GLN :FLIP amide:sc= -0.57 F(o=-5.8!,f=0.49) USER MOD Set 1.2: A 24 THR OG1 : rot -93:sc= 1.06 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot -120:sc= 1.27 USER MOD Single : A 18 LYS NZ :NH3+ -163:sc= -0.0401 (180deg=-0.316) USER MOD Single : A 19 SER OG : rot -92:sc= 1.23 USER MOD Single : A 25 MET CE :methyl 136:sc= -0.104 (180deg=-1.72) USER MOD Single : A 26 LYS NZ :NH3+ 162:sc= -0.0719 (180deg=-0.395) USER MOD Single : A 27 LYS NZ :NH3+ -179:sc= 1.23 (180deg=1.22) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 ASN :FLIP amide:sc= -2.63 F(o=-4.9!,f=-2.6) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot -21:sc= 0.201 USER MOD Single : A 38 ASN : amide:sc= -0.193 K(o=-0.19,f=-1.1) USER MOD Single : A 39 LYS NZ :NH3+ -147:sc= 1.12 (180deg=1.01) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 ASN :FLIP amide:sc= -1.54 F(o=-3.2!,f=-1.5) USER MOD Single : A 50 GLN : amide:sc= -0.318 K(o=-0.32,f=-4.3!) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ -167:sc= -0.0153 (180deg=-0.161) USER MOD Single : A 60 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.00702) USER MOD ----------------------------------------------------------------- ATOM 94 N LEU A 8 -8.953 1.323 -0.911 1.00 0.38 N ATOM 95 CA LEU A 8 -7.994 1.792 -1.921 1.00 0.31 C ATOM 96 C LEU A 8 -7.059 2.869 -1.351 1.00 0.29 C ATOM 97 O LEU A 8 -7.472 3.738 -0.577 1.00 0.42 O ATOM 98 CB LEU A 8 -8.715 2.324 -3.166 1.00 0.33 C ATOM 99 CG LEU A 8 -9.422 1.266 -4.017 1.00 0.38 C ATOM 100 CD1 LEU A 8 -10.278 1.931 -5.083 1.00 0.78 C ATOM 101 CD2 LEU A 8 -8.406 0.332 -4.663 1.00 0.65 C ATOM 0 HA LEU A 8 -7.389 0.933 -2.212 1.00 0.31 H new ATOM 0 HB2 LEU A 8 -9.451 3.064 -2.851 1.00 0.33 H new ATOM 0 HB3 LEU A 8 -7.989 2.843 -3.791 1.00 0.33 H new ATOM 0 HG LEU A 8 -10.068 0.677 -3.366 1.00 0.38 H new ATOM 0 HD11 LEU A 8 -10.775 1.166 -5.680 1.00 0.78 H new ATOM 0 HD12 LEU A 8 -11.028 2.562 -4.606 1.00 0.78 H new ATOM 0 HD13 LEU A 8 -9.646 2.542 -5.728 1.00 0.78 H new ATOM 0 HD21 LEU A 8 -8.927 -0.413 -5.264 1.00 0.65 H new ATOM 0 HD22 LEU A 8 -7.736 0.908 -5.301 1.00 0.65 H new ATOM 0 HD23 LEU A 8 -7.827 -0.168 -3.887 1.00 0.65 H new ATOM 112 N VAL A 9 -5.791 2.807 -1.721 1.00 0.16 N ATOM 113 CA VAL A 9 -4.831 3.802 -1.272 1.00 0.14 C ATOM 114 C VAL A 9 -4.065 4.392 -2.440 1.00 0.12 C ATOM 115 O VAL A 9 -3.824 3.730 -3.448 1.00 0.15 O ATOM 116 CB VAL A 9 -3.824 3.244 -0.241 1.00 0.15 C ATOM 117 CG1 VAL A 9 -4.437 3.185 1.149 1.00 0.19 C ATOM 118 CG2 VAL A 9 -3.326 1.873 -0.662 1.00 0.15 C ATOM 0 H VAL A 9 -5.404 2.084 -2.327 1.00 0.16 H new ATOM 0 HA VAL A 9 -5.419 4.579 -0.784 1.00 0.14 H new ATOM 0 HB VAL A 9 -2.973 3.924 -0.206 1.00 0.15 H new ATOM 0 HG11 VAL A 9 -3.705 2.788 1.853 1.00 0.19 H new ATOM 0 HG12 VAL A 9 -4.733 4.187 1.459 1.00 0.19 H new ATOM 0 HG13 VAL A 9 -5.313 2.537 1.133 1.00 0.19 H new ATOM 0 HG21 VAL A 9 -2.618 1.500 0.078 1.00 0.15 H new ATOM 0 HG22 VAL A 9 -4.169 1.187 -0.736 1.00 0.15 H new ATOM 0 HG23 VAL A 9 -2.832 1.947 -1.631 1.00 0.15 H new ATOM 128 N LEU A 10 -3.696 5.645 -2.290 1.00 0.11 N ATOM 129 CA LEU A 10 -2.945 6.355 -3.299 1.00 0.10 C ATOM 130 C LEU A 10 -1.484 6.462 -2.872 1.00 0.08 C ATOM 131 O LEU A 10 -1.177 7.014 -1.815 1.00 0.10 O ATOM 132 CB LEU A 10 -3.571 7.739 -3.517 1.00 0.12 C ATOM 133 CG LEU A 10 -2.635 8.831 -4.032 1.00 0.13 C ATOM 134 CD1 LEU A 10 -2.334 8.623 -5.506 1.00 0.16 C ATOM 135 CD2 LEU A 10 -3.234 10.209 -3.786 1.00 0.17 C ATOM 0 H LEU A 10 -3.910 6.201 -1.462 1.00 0.11 H new ATOM 0 HA LEU A 10 -2.978 5.812 -4.244 1.00 0.10 H new ATOM 0 HB2 LEU A 10 -4.396 7.634 -4.222 1.00 0.12 H new ATOM 0 HB3 LEU A 10 -4.000 8.073 -2.572 1.00 0.12 H new ATOM 0 HG LEU A 10 -1.695 8.769 -3.483 1.00 0.13 H new ATOM 0 HD11 LEU A 10 -1.666 9.410 -5.856 1.00 0.16 H new ATOM 0 HD12 LEU A 10 -1.857 7.653 -5.647 1.00 0.16 H new ATOM 0 HD13 LEU A 10 -3.263 8.656 -6.075 1.00 0.16 H new ATOM 0 HD21 LEU A 10 -2.553 10.974 -4.159 1.00 0.17 H new ATOM 0 HD22 LEU A 10 -4.189 10.289 -4.305 1.00 0.17 H new ATOM 0 HD23 LEU A 10 -3.389 10.353 -2.717 1.00 0.17 H new ATOM 146 N ALA A 11 -0.594 5.902 -3.681 1.00 0.07 N ATOM 147 CA ALA A 11 0.832 5.939 -3.390 1.00 0.08 C ATOM 148 C ALA A 11 1.381 7.344 -3.612 1.00 0.08 C ATOM 149 O ALA A 11 1.348 7.859 -4.732 1.00 0.10 O ATOM 150 CB ALA A 11 1.575 4.925 -4.252 1.00 0.10 C ATOM 0 H ALA A 11 -0.836 5.416 -4.545 1.00 0.07 H new ATOM 0 HA ALA A 11 0.984 5.674 -2.344 1.00 0.08 H new ATOM 0 HB1 ALA A 11 2.640 4.964 -4.023 1.00 0.10 H new ATOM 0 HB2 ALA A 11 1.196 3.924 -4.045 1.00 0.10 H new ATOM 0 HB3 ALA A 11 1.421 5.160 -5.305 1.00 0.10 H new ATOM 156 N LEU A 12 1.863 7.969 -2.545 1.00 0.11 N ATOM 157 CA LEU A 12 2.378 9.333 -2.626 1.00 0.11 C ATOM 158 C LEU A 12 3.840 9.333 -3.015 1.00 0.11 C ATOM 159 O LEU A 12 4.277 10.152 -3.826 1.00 0.11 O ATOM 160 CB LEU A 12 2.230 10.049 -1.284 1.00 0.15 C ATOM 161 CG LEU A 12 0.842 9.971 -0.650 1.00 0.13 C ATOM 162 CD1 LEU A 12 0.867 10.582 0.742 1.00 0.14 C ATOM 163 CD2 LEU A 12 -0.183 10.674 -1.530 1.00 0.15 C ATOM 0 H LEU A 12 1.909 7.555 -1.614 1.00 0.11 H new ATOM 0 HA LEU A 12 1.797 9.856 -3.386 1.00 0.11 H new ATOM 0 HB2 LEU A 12 2.954 9.629 -0.586 1.00 0.15 H new ATOM 0 HB3 LEU A 12 2.490 11.099 -1.421 1.00 0.15 H new ATOM 0 HG LEU A 12 0.554 8.924 -0.562 1.00 0.13 H new ATOM 0 HD11 LEU A 12 -0.127 10.521 1.184 1.00 0.14 H new ATOM 0 HD12 LEU A 12 1.576 10.037 1.366 1.00 0.14 H new ATOM 0 HD13 LEU A 12 1.171 11.627 0.675 1.00 0.14 H new ATOM 0 HD21 LEU A 12 -1.167 10.610 -1.065 1.00 0.15 H new ATOM 0 HD22 LEU A 12 0.095 11.721 -1.647 1.00 0.15 H new ATOM 0 HD23 LEU A 12 -0.212 10.195 -2.509 1.00 0.15 H new ATOM 174 N TYR A 13 4.593 8.417 -2.428 1.00 0.14 N ATOM 175 CA TYR A 13 6.029 8.359 -2.638 1.00 0.13 C ATOM 176 C TYR A 13 6.399 6.993 -3.195 1.00 0.15 C ATOM 177 O TYR A 13 5.744 5.997 -2.883 1.00 0.21 O ATOM 178 CB TYR A 13 6.779 8.620 -1.320 1.00 0.15 C ATOM 179 CG TYR A 13 6.184 9.728 -0.456 1.00 0.17 C ATOM 180 CD1 TYR A 13 5.797 10.932 -1.026 1.00 0.20 C ATOM 181 CD2 TYR A 13 6.001 9.571 0.917 1.00 0.21 C ATOM 182 CE1 TYR A 13 5.252 11.946 -0.259 1.00 0.23 C ATOM 183 CE2 TYR A 13 5.457 10.580 1.685 1.00 0.25 C ATOM 184 CZ TYR A 13 5.112 11.737 1.150 1.00 0.24 C ATOM 185 OH TYR A 13 4.544 12.771 1.866 1.00 0.28 O ATOM 0 H TYR A 13 4.230 7.700 -1.799 1.00 0.14 H new ATOM 0 HA TYR A 13 6.318 9.132 -3.350 1.00 0.13 H new ATOM 0 HB2 TYR A 13 6.799 7.697 -0.740 1.00 0.15 H new ATOM 0 HB3 TYR A 13 7.814 8.874 -1.551 1.00 0.15 H new ATOM 0 HD1 TYR A 13 5.924 11.080 -2.088 1.00 0.20 H new ATOM 0 HD2 TYR A 13 6.290 8.643 1.388 1.00 0.21 H new ATOM 0 HE1 TYR A 13 4.939 12.875 -0.713 1.00 0.23 H new ATOM 0 HE2 TYR A 13 5.311 10.421 2.743 1.00 0.25 H new ATOM 0 HH TYR A 13 4.495 12.525 2.813 1.00 0.28 H new ATOM 194 N ASP A 14 7.428 6.945 -4.030 1.00 0.15 N ATOM 195 CA ASP A 14 7.844 5.694 -4.641 1.00 0.17 C ATOM 196 C ASP A 14 8.638 4.871 -3.644 1.00 0.15 C ATOM 197 O ASP A 14 9.502 5.391 -2.934 1.00 0.27 O ATOM 198 CB ASP A 14 8.643 5.931 -5.931 1.00 0.24 C ATOM 199 CG ASP A 14 9.849 6.830 -5.753 1.00 0.78 C ATOM 200 OD1 ASP A 14 10.948 6.313 -5.459 1.00 1.47 O ATOM 201 OD2 ASP A 14 9.706 8.057 -5.941 1.00 0.97 O ATOM 0 H ASP A 14 7.987 7.755 -4.298 1.00 0.15 H new ATOM 0 HA ASP A 14 6.951 5.136 -4.921 1.00 0.17 H new ATOM 0 HB2 ASP A 14 8.974 4.969 -6.323 1.00 0.24 H new ATOM 0 HB3 ASP A 14 7.983 6.370 -6.679 1.00 0.24 H new ATOM 205 N TYR A 15 8.335 3.588 -3.589 1.00 0.10 N ATOM 206 CA TYR A 15 8.841 2.742 -2.527 1.00 0.10 C ATOM 207 C TYR A 15 9.427 1.450 -3.074 1.00 0.11 C ATOM 208 O TYR A 15 8.811 0.774 -3.903 1.00 0.18 O ATOM 209 CB TYR A 15 7.705 2.420 -1.557 1.00 0.10 C ATOM 210 CG TYR A 15 8.152 1.716 -0.301 1.00 0.12 C ATOM 211 CD1 TYR A 15 8.917 2.370 0.655 1.00 0.16 C ATOM 212 CD2 TYR A 15 7.797 0.398 -0.069 1.00 0.14 C ATOM 213 CE1 TYR A 15 9.316 1.725 1.806 1.00 0.19 C ATOM 214 CE2 TYR A 15 8.191 -0.254 1.075 1.00 0.17 C ATOM 215 CZ TYR A 15 8.994 0.428 2.008 1.00 0.19 C ATOM 216 OH TYR A 15 9.346 -0.240 3.161 1.00 0.22 O ATOM 0 H TYR A 15 7.742 3.110 -4.267 1.00 0.10 H new ATOM 0 HA TYR A 15 9.637 3.279 -2.011 1.00 0.10 H new ATOM 0 HB2 TYR A 15 7.202 3.347 -1.282 1.00 0.10 H new ATOM 0 HB3 TYR A 15 6.970 1.798 -2.068 1.00 0.10 H new ATOM 0 HD1 TYR A 15 9.204 3.399 0.495 1.00 0.16 H new ATOM 0 HD2 TYR A 15 7.200 -0.127 -0.800 1.00 0.14 H new ATOM 0 HE1 TYR A 15 9.889 2.259 2.550 1.00 0.19 H new ATOM 0 HE2 TYR A 15 7.889 -1.275 1.255 1.00 0.17 H new ATOM 0 HH TYR A 15 9.921 -1.001 2.936 1.00 0.22 H new ATOM 225 N GLN A 16 10.617 1.110 -2.600 1.00 0.17 N ATOM 226 CA GLN A 16 11.236 -0.159 -2.942 1.00 0.19 C ATOM 227 C GLN A 16 11.287 -1.062 -1.723 1.00 0.19 C ATOM 228 O GLN A 16 11.921 -0.736 -0.718 1.00 0.24 O ATOM 229 CB GLN A 16 12.646 0.028 -3.520 1.00 0.25 C ATOM 230 CG GLN A 16 12.706 0.023 -5.049 1.00 0.78 C ATOM 231 CD GLN A 16 12.377 -1.328 -5.681 1.00 0.50 C ATOM 232 OE1 GLN A 16 11.530 -2.119 -5.036 1.00 0.50 O flip ATOM 233 NE2 GLN A 16 12.885 -1.655 -6.753 1.00 0.45 N flip ATOM 0 H GLN A 16 11.172 1.697 -1.977 1.00 0.17 H new ATOM 0 HA GLN A 16 10.623 -0.626 -3.713 1.00 0.19 H new ATOM 0 HB2 GLN A 16 13.053 0.971 -3.155 1.00 0.25 H new ATOM 0 HB3 GLN A 16 13.290 -0.765 -3.140 1.00 0.25 H new ATOM 0 HG2 GLN A 16 12.011 0.770 -5.432 1.00 0.78 H new ATOM 0 HG3 GLN A 16 13.705 0.326 -5.364 1.00 0.78 H new ATOM 0 HE21 GLN A 16 13.533 -1.024 -7.224 1.00 0.45 H new ATOM 0 HE22 GLN A 16 12.658 -2.557 -7.171 1.00 0.45 H new ATOM 240 N GLU A 17 10.590 -2.185 -1.821 1.00 0.19 N ATOM 241 CA GLU A 17 10.534 -3.166 -0.749 1.00 0.21 C ATOM 242 C GLU A 17 11.931 -3.629 -0.334 1.00 0.29 C ATOM 243 O GLU A 17 12.782 -3.926 -1.178 1.00 0.33 O ATOM 244 CB GLU A 17 9.688 -4.361 -1.195 1.00 0.20 C ATOM 245 CG GLU A 17 10.297 -5.173 -2.323 1.00 0.24 C ATOM 246 CD GLU A 17 9.325 -6.168 -2.910 1.00 0.28 C ATOM 247 OE1 GLU A 17 8.399 -5.740 -3.632 1.00 0.41 O ATOM 248 OE2 GLU A 17 9.498 -7.383 -2.682 1.00 0.48 O ATOM 0 H GLU A 17 10.048 -2.441 -2.646 1.00 0.19 H new ATOM 0 HA GLU A 17 10.075 -2.696 0.121 1.00 0.21 H new ATOM 0 HB2 GLU A 17 9.526 -5.016 -0.339 1.00 0.20 H new ATOM 0 HB3 GLU A 17 8.709 -4.000 -1.511 1.00 0.20 H new ATOM 0 HG2 GLU A 17 10.640 -4.499 -3.108 1.00 0.24 H new ATOM 0 HG3 GLU A 17 11.175 -5.703 -1.952 1.00 0.24 H new ATOM 253 N LYS A 18 12.169 -3.654 0.966 1.00 0.35 N ATOM 254 CA LYS A 18 13.435 -4.133 1.504 1.00 0.46 C ATOM 255 C LYS A 18 13.347 -5.615 1.844 1.00 0.44 C ATOM 256 O LYS A 18 14.355 -6.260 2.118 1.00 0.57 O ATOM 257 CB LYS A 18 13.820 -3.333 2.751 1.00 0.58 C ATOM 258 CG LYS A 18 13.902 -1.839 2.504 1.00 1.30 C ATOM 259 CD LYS A 18 14.230 -1.079 3.778 1.00 1.26 C ATOM 260 CE LYS A 18 14.455 0.396 3.496 1.00 2.20 C ATOM 261 NZ LYS A 18 15.651 0.623 2.640 1.00 3.04 N ATOM 0 H LYS A 18 11.501 -3.347 1.673 1.00 0.35 H new ATOM 0 HA LYS A 18 14.203 -3.995 0.743 1.00 0.46 H new ATOM 0 HB2 LYS A 18 13.089 -3.525 3.537 1.00 0.58 H new ATOM 0 HB3 LYS A 18 14.783 -3.687 3.118 1.00 0.58 H new ATOM 0 HG2 LYS A 18 14.664 -1.635 1.752 1.00 1.30 H new ATOM 0 HG3 LYS A 18 12.953 -1.484 2.101 1.00 1.30 H new ATOM 0 HD2 LYS A 18 13.416 -1.195 4.493 1.00 1.26 H new ATOM 0 HD3 LYS A 18 15.122 -1.504 4.239 1.00 1.26 H new ATOM 0 HE2 LYS A 18 13.574 0.810 3.005 1.00 2.20 H new ATOM 0 HE3 LYS A 18 14.576 0.931 4.438 1.00 2.20 H new ATOM 0 HZ1 LYS A 18 15.940 1.620 2.704 1.00 3.04 H new ATOM 0 HZ2 LYS A 18 16.430 0.015 2.964 1.00 3.04 H new ATOM 0 HZ3 LYS A 18 15.420 0.393 1.652 1.00 3.04 H new ATOM 271 N SER A 19 12.135 -6.145 1.817 1.00 0.39 N ATOM 272 CA SER A 19 11.899 -7.542 2.142 1.00 0.40 C ATOM 273 C SER A 19 10.658 -8.023 1.389 1.00 0.36 C ATOM 274 O SER A 19 9.815 -7.206 1.024 1.00 0.29 O ATOM 275 CB SER A 19 11.727 -7.692 3.663 1.00 0.42 C ATOM 276 OG SER A 19 10.577 -7.002 4.127 1.00 0.85 O ATOM 0 H SER A 19 11.293 -5.624 1.571 1.00 0.39 H new ATOM 0 HA SER A 19 12.748 -8.154 1.838 1.00 0.40 H new ATOM 0 HB2 SER A 19 11.646 -8.749 3.919 1.00 0.42 H new ATOM 0 HB3 SER A 19 12.612 -7.308 4.170 1.00 0.42 H new ATOM 0 HG SER A 19 10.826 -6.091 4.390 1.00 0.85 H new ATOM 281 N PRO A 20 10.527 -9.339 1.118 1.00 0.45 N ATOM 282 CA PRO A 20 9.347 -9.892 0.428 1.00 0.48 C ATOM 283 C PRO A 20 8.035 -9.678 1.192 1.00 0.42 C ATOM 284 O PRO A 20 6.955 -9.983 0.682 1.00 0.66 O ATOM 285 CB PRO A 20 9.658 -11.387 0.309 1.00 0.62 C ATOM 286 CG PRO A 20 10.724 -11.648 1.315 1.00 0.63 C ATOM 287 CD PRO A 20 11.529 -10.384 1.399 1.00 0.56 C ATOM 0 HA PRO A 20 9.188 -9.395 -0.529 1.00 0.48 H new ATOM 0 HB2 PRO A 20 8.772 -11.990 0.509 1.00 0.62 H new ATOM 0 HB3 PRO A 20 9.995 -11.640 -0.696 1.00 0.62 H new ATOM 0 HG2 PRO A 20 10.293 -11.902 2.284 1.00 0.63 H new ATOM 0 HG3 PRO A 20 11.348 -12.489 1.013 1.00 0.63 H new ATOM 0 HD2 PRO A 20 11.981 -10.257 2.383 1.00 0.56 H new ATOM 0 HD3 PRO A 20 12.341 -10.372 0.671 1.00 0.56 H new ATOM 292 N ALA A 21 8.128 -9.176 2.419 1.00 0.28 N ATOM 293 CA ALA A 21 6.944 -8.836 3.200 1.00 0.24 C ATOM 294 C ALA A 21 6.507 -7.411 2.890 1.00 0.20 C ATOM 295 O ALA A 21 5.467 -6.952 3.348 1.00 0.28 O ATOM 296 CB ALA A 21 7.214 -9.001 4.685 1.00 0.27 C ATOM 0 H ALA A 21 9.012 -8.995 2.894 1.00 0.28 H new ATOM 0 HA ALA A 21 6.139 -9.517 2.926 1.00 0.24 H new ATOM 0 HB1 ALA A 21 6.318 -8.742 5.249 1.00 0.27 H new ATOM 0 HB2 ALA A 21 7.487 -10.036 4.892 1.00 0.27 H new ATOM 0 HB3 ALA A 21 8.031 -8.344 4.981 1.00 0.27 H new ATOM 302 N GLU A 22 7.330 -6.725 2.115 1.00 0.13 N ATOM 303 CA GLU A 22 7.031 -5.386 1.635 1.00 0.13 C ATOM 304 C GLU A 22 6.666 -5.462 0.163 1.00 0.16 C ATOM 305 O GLU A 22 6.782 -6.527 -0.445 1.00 0.26 O ATOM 306 CB GLU A 22 8.252 -4.488 1.808 1.00 0.15 C ATOM 307 CG GLU A 22 8.557 -4.130 3.243 1.00 0.19 C ATOM 308 CD GLU A 22 9.983 -3.659 3.420 1.00 0.26 C ATOM 309 OE1 GLU A 22 10.360 -2.643 2.802 1.00 0.29 O ATOM 310 OE2 GLU A 22 10.738 -4.319 4.168 1.00 0.47 O ATOM 0 H GLU A 22 8.231 -7.084 1.799 1.00 0.13 H new ATOM 0 HA GLU A 22 6.200 -4.971 2.205 1.00 0.13 H new ATOM 0 HB2 GLU A 22 9.120 -4.987 1.377 1.00 0.15 H new ATOM 0 HB3 GLU A 22 8.098 -3.570 1.241 1.00 0.15 H new ATOM 0 HG2 GLU A 22 7.874 -3.348 3.574 1.00 0.19 H new ATOM 0 HG3 GLU A 22 8.381 -4.998 3.878 1.00 0.19 H new ATOM 315 N VAL A 23 6.221 -4.356 -0.420 1.00 0.15 N ATOM 316 CA VAL A 23 5.949 -4.355 -1.854 1.00 0.20 C ATOM 317 C VAL A 23 6.573 -3.150 -2.552 1.00 0.16 C ATOM 318 O VAL A 23 6.739 -2.077 -1.970 1.00 0.19 O ATOM 319 CB VAL A 23 4.437 -4.400 -2.187 1.00 0.35 C ATOM 320 CG1 VAL A 23 3.699 -5.306 -1.235 1.00 1.19 C ATOM 321 CG2 VAL A 23 3.826 -3.013 -2.198 1.00 0.96 C ATOM 0 H VAL A 23 6.045 -3.473 0.059 1.00 0.15 H new ATOM 0 HA VAL A 23 6.408 -5.270 -2.228 1.00 0.20 H new ATOM 0 HB VAL A 23 4.337 -4.811 -3.192 1.00 0.35 H new ATOM 0 HG11 VAL A 23 2.640 -5.319 -1.492 1.00 1.19 H new ATOM 0 HG12 VAL A 23 4.102 -6.316 -1.308 1.00 1.19 H new ATOM 0 HG13 VAL A 23 3.821 -4.939 -0.216 1.00 1.19 H new ATOM 0 HG21 VAL A 23 2.765 -3.085 -2.435 1.00 0.96 H new ATOM 0 HG22 VAL A 23 3.948 -2.554 -1.217 1.00 0.96 H new ATOM 0 HG23 VAL A 23 4.325 -2.401 -2.950 1.00 0.96 H new ATOM 331 N THR A 24 6.948 -3.365 -3.795 1.00 0.17 N ATOM 332 CA THR A 24 7.405 -2.303 -4.670 1.00 0.16 C ATOM 333 C THR A 24 6.214 -1.542 -5.258 1.00 0.13 C ATOM 334 O THR A 24 5.319 -2.146 -5.856 1.00 0.16 O ATOM 335 CB THR A 24 8.244 -2.895 -5.815 1.00 0.23 C ATOM 336 OG1 THR A 24 9.267 -3.742 -5.275 1.00 0.29 O ATOM 337 CG2 THR A 24 8.873 -1.794 -6.651 1.00 0.24 C ATOM 0 H THR A 24 6.945 -4.287 -4.231 1.00 0.17 H new ATOM 0 HA THR A 24 8.014 -1.613 -4.086 1.00 0.16 H new ATOM 0 HB THR A 24 7.587 -3.480 -6.459 1.00 0.23 H new ATOM 0 HG1 THR A 24 10.090 -3.224 -5.152 1.00 0.29 H new ATOM 0 HG21 THR A 24 9.461 -2.238 -7.454 1.00 0.24 H new ATOM 0 HG22 THR A 24 8.089 -1.169 -7.078 1.00 0.24 H new ATOM 0 HG23 THR A 24 9.521 -1.184 -6.021 1.00 0.24 H new ATOM 345 N MET A 25 6.198 -0.223 -5.094 1.00 0.12 N ATOM 346 CA MET A 25 5.092 0.586 -5.599 1.00 0.12 C ATOM 347 C MET A 25 5.590 1.893 -6.209 1.00 0.11 C ATOM 348 O MET A 25 6.639 2.418 -5.825 1.00 0.15 O ATOM 349 CB MET A 25 4.083 0.883 -4.482 1.00 0.12 C ATOM 350 CG MET A 25 4.593 1.868 -3.435 1.00 0.10 C ATOM 351 SD MET A 25 3.385 2.195 -2.136 1.00 0.14 S ATOM 352 CE MET A 25 4.236 3.465 -1.206 1.00 0.15 C ATOM 0 H MET A 25 6.931 0.305 -4.620 1.00 0.12 H new ATOM 0 HA MET A 25 4.598 0.010 -6.381 1.00 0.12 H new ATOM 0 HB2 MET A 25 3.170 1.280 -4.926 1.00 0.12 H new ATOM 0 HB3 MET A 25 3.817 -0.052 -3.988 1.00 0.12 H new ATOM 0 HG2 MET A 25 5.505 1.474 -2.986 1.00 0.10 H new ATOM 0 HG3 MET A 25 4.857 2.806 -3.923 1.00 0.10 H new ATOM 0 HE1 MET A 25 3.537 4.263 -0.955 1.00 0.15 H new ATOM 0 HE2 MET A 25 4.640 3.035 -0.289 1.00 0.15 H new ATOM 0 HE3 MET A 25 5.050 3.872 -1.806 1.00 0.15 H new ATOM 360 N LYS A 26 4.828 2.403 -7.165 1.00 0.14 N ATOM 361 CA LYS A 26 5.137 3.658 -7.822 1.00 0.18 C ATOM 362 C LYS A 26 4.122 4.721 -7.421 1.00 0.15 C ATOM 363 O LYS A 26 2.914 4.482 -7.459 1.00 0.17 O ATOM 364 CB LYS A 26 5.126 3.468 -9.344 1.00 0.29 C ATOM 365 CG LYS A 26 5.308 4.756 -10.130 1.00 1.03 C ATOM 366 CD LYS A 26 6.719 5.310 -9.998 1.00 0.91 C ATOM 367 CE LYS A 26 7.736 4.409 -10.681 1.00 1.19 C ATOM 368 NZ LYS A 26 7.463 4.263 -12.136 1.00 1.82 N ATOM 0 H LYS A 26 3.977 1.955 -7.506 1.00 0.14 H new ATOM 0 HA LYS A 26 6.130 3.985 -7.513 1.00 0.18 H new ATOM 0 HB2 LYS A 26 5.919 2.772 -9.619 1.00 0.29 H new ATOM 0 HB3 LYS A 26 4.182 3.007 -9.635 1.00 0.29 H new ATOM 0 HG2 LYS A 26 5.087 4.573 -11.182 1.00 1.03 H new ATOM 0 HG3 LYS A 26 4.592 5.499 -9.779 1.00 1.03 H new ATOM 0 HD2 LYS A 26 6.762 6.307 -10.436 1.00 0.91 H new ATOM 0 HD3 LYS A 26 6.973 5.414 -8.943 1.00 0.91 H new ATOM 0 HE2 LYS A 26 8.736 4.819 -10.539 1.00 1.19 H new ATOM 0 HE3 LYS A 26 7.724 3.426 -10.210 1.00 1.19 H new ATOM 0 HZ1 LYS A 26 8.316 3.911 -12.616 1.00 1.82 H new ATOM 0 HZ2 LYS A 26 6.683 3.589 -12.277 1.00 1.82 H new ATOM 0 HZ3 LYS A 26 7.199 5.187 -12.534 1.00 1.82 H new ATOM 378 N LYS A 27 4.608 5.887 -7.023 1.00 0.16 N ATOM 379 CA LYS A 27 3.725 6.979 -6.645 1.00 0.14 C ATOM 380 C LYS A 27 2.852 7.392 -7.821 1.00 0.13 C ATOM 381 O LYS A 27 3.274 7.343 -8.979 1.00 0.15 O ATOM 382 CB LYS A 27 4.506 8.180 -6.102 1.00 0.17 C ATOM 383 CG LYS A 27 5.117 9.094 -7.153 1.00 0.20 C ATOM 384 CD LYS A 27 6.427 8.548 -7.701 1.00 0.36 C ATOM 385 CE LYS A 27 7.344 9.662 -8.179 1.00 0.94 C ATOM 386 NZ LYS A 27 8.749 9.192 -8.310 1.00 1.04 N ATOM 0 H LYS A 27 5.603 6.100 -6.954 1.00 0.16 H new ATOM 0 HA LYS A 27 3.082 6.619 -5.842 1.00 0.14 H new ATOM 0 HB2 LYS A 27 3.839 8.772 -5.475 1.00 0.17 H new ATOM 0 HB3 LYS A 27 5.304 7.811 -5.458 1.00 0.17 H new ATOM 0 HG2 LYS A 27 4.410 9.226 -7.972 1.00 0.20 H new ATOM 0 HG3 LYS A 27 5.290 10.079 -6.719 1.00 0.20 H new ATOM 0 HD2 LYS A 27 6.931 7.968 -6.928 1.00 0.36 H new ATOM 0 HD3 LYS A 27 6.220 7.867 -8.527 1.00 0.36 H new ATOM 0 HE2 LYS A 27 6.993 10.036 -9.141 1.00 0.94 H new ATOM 0 HE3 LYS A 27 7.302 10.496 -7.478 1.00 0.94 H new ATOM 0 HZ1 LYS A 27 9.351 9.981 -8.622 1.00 1.04 H new ATOM 0 HZ2 LYS A 27 9.085 8.842 -7.390 1.00 1.04 H new ATOM 0 HZ3 LYS A 27 8.794 8.424 -9.010 1.00 1.04 H new ATOM 396 N GLY A 28 1.632 7.788 -7.514 1.00 0.13 N ATOM 397 CA GLY A 28 0.671 8.101 -8.547 1.00 0.15 C ATOM 398 C GLY A 28 -0.218 6.916 -8.864 1.00 0.14 C ATOM 399 O GLY A 28 -1.197 7.046 -9.599 1.00 0.21 O ATOM 0 H GLY A 28 1.286 7.900 -6.561 1.00 0.13 H new ATOM 0 HA2 GLY A 28 0.056 8.942 -8.229 1.00 0.15 H new ATOM 0 HA3 GLY A 28 1.196 8.414 -9.450 1.00 0.15 H new ATOM 403 N ASP A 29 0.118 5.758 -8.302 1.00 0.13 N ATOM 404 CA ASP A 29 -0.672 4.547 -8.535 1.00 0.14 C ATOM 405 C ASP A 29 -1.724 4.394 -7.453 1.00 0.13 C ATOM 406 O ASP A 29 -1.651 5.015 -6.388 1.00 0.20 O ATOM 407 CB ASP A 29 0.215 3.288 -8.587 1.00 0.18 C ATOM 408 CG ASP A 29 -0.525 2.004 -8.914 1.00 0.52 C ATOM 409 OD1 ASP A 29 -1.580 2.064 -9.586 1.00 0.77 O ATOM 410 OD2 ASP A 29 -0.026 0.924 -8.542 1.00 0.87 O ATOM 0 H ASP A 29 0.922 5.630 -7.688 1.00 0.13 H new ATOM 0 HA ASP A 29 -1.159 4.652 -9.504 1.00 0.14 H new ATOM 0 HB2 ASP A 29 0.996 3.441 -9.332 1.00 0.18 H new ATOM 0 HB3 ASP A 29 0.712 3.170 -7.624 1.00 0.18 H new ATOM 414 N ILE A 30 -2.679 3.549 -7.741 1.00 0.11 N ATOM 415 CA ILE A 30 -3.796 3.295 -6.847 1.00 0.11 C ATOM 416 C ILE A 30 -3.744 1.845 -6.402 1.00 0.11 C ATOM 417 O ILE A 30 -4.047 0.941 -7.179 1.00 0.18 O ATOM 418 CB ILE A 30 -5.155 3.570 -7.529 1.00 0.16 C ATOM 419 CG1 ILE A 30 -5.182 4.979 -8.137 1.00 0.33 C ATOM 420 CG2 ILE A 30 -6.298 3.391 -6.538 1.00 0.28 C ATOM 421 CD1 ILE A 30 -4.933 6.087 -7.136 1.00 0.30 C ATOM 0 H ILE A 30 -2.711 3.010 -8.607 1.00 0.11 H new ATOM 0 HA ILE A 30 -3.711 3.968 -5.994 1.00 0.11 H new ATOM 0 HB ILE A 30 -5.284 2.848 -8.336 1.00 0.16 H new ATOM 0 HG12 ILE A 30 -4.430 5.038 -8.924 1.00 0.33 H new ATOM 0 HG13 ILE A 30 -6.151 5.141 -8.609 1.00 0.33 H new ATOM 0 HG21 ILE A 30 -7.247 3.589 -7.037 1.00 0.28 H new ATOM 0 HG22 ILE A 30 -6.294 2.369 -6.159 1.00 0.28 H new ATOM 0 HG23 ILE A 30 -6.172 4.087 -5.708 1.00 0.28 H new ATOM 0 HD11 ILE A 30 -4.968 7.051 -7.644 1.00 0.30 H new ATOM 0 HD12 ILE A 30 -5.699 6.057 -6.362 1.00 0.30 H new ATOM 0 HD13 ILE A 30 -3.952 5.952 -6.681 1.00 0.30 H new ATOM 432 N LEU A 31 -3.330 1.620 -5.169 1.00 0.11 N ATOM 433 CA LEU A 31 -3.127 0.267 -4.694 1.00 0.11 C ATOM 434 C LEU A 31 -4.351 -0.223 -3.940 1.00 0.12 C ATOM 435 O LEU A 31 -5.160 0.569 -3.446 1.00 0.15 O ATOM 436 CB LEU A 31 -1.912 0.152 -3.770 1.00 0.12 C ATOM 437 CG LEU A 31 -0.729 1.099 -4.019 1.00 0.14 C ATOM 438 CD1 LEU A 31 0.443 0.639 -3.185 1.00 0.18 C ATOM 439 CD2 LEU A 31 -0.319 1.148 -5.478 1.00 0.14 C ATOM 0 H LEU A 31 -3.130 2.350 -4.485 1.00 0.11 H new ATOM 0 HA LEU A 31 -2.953 -0.347 -5.578 1.00 0.11 H new ATOM 0 HB2 LEU A 31 -2.254 0.306 -2.747 1.00 0.12 H new ATOM 0 HB3 LEU A 31 -1.540 -0.871 -3.831 1.00 0.12 H new ATOM 0 HG LEU A 31 -1.041 2.105 -3.739 1.00 0.14 H new ATOM 0 HD11 LEU A 31 1.291 1.303 -3.352 1.00 0.18 H new ATOM 0 HD12 LEU A 31 0.169 0.659 -2.130 1.00 0.18 H new ATOM 0 HD13 LEU A 31 0.716 -0.377 -3.470 1.00 0.18 H new ATOM 0 HD21 LEU A 31 0.521 1.832 -5.597 1.00 0.14 H new ATOM 0 HD22 LEU A 31 -0.025 0.151 -5.807 1.00 0.14 H new ATOM 0 HD23 LEU A 31 -1.158 1.496 -6.080 1.00 0.14 H new ATOM 450 N THR A 32 -4.466 -1.527 -3.841 1.00 0.14 N ATOM 451 CA THR A 32 -5.537 -2.147 -3.091 1.00 0.17 C ATOM 452 C THR A 32 -5.194 -2.186 -1.604 1.00 0.14 C ATOM 453 O THR A 32 -4.113 -2.631 -1.227 1.00 0.16 O ATOM 454 CB THR A 32 -5.785 -3.576 -3.605 1.00 0.25 C ATOM 455 OG1 THR A 32 -6.215 -3.526 -4.968 1.00 0.37 O ATOM 456 CG2 THR A 32 -6.819 -4.288 -2.755 1.00 0.28 C ATOM 0 H THR A 32 -3.822 -2.188 -4.276 1.00 0.14 H new ATOM 0 HA THR A 32 -6.442 -1.555 -3.228 1.00 0.17 H new ATOM 0 HB THR A 32 -4.853 -4.137 -3.539 1.00 0.25 H new ATOM 0 HG1 THR A 32 -6.371 -4.436 -5.295 1.00 0.37 H new ATOM 0 HG21 THR A 32 -6.975 -5.296 -3.140 1.00 0.28 H new ATOM 0 HG22 THR A 32 -6.467 -4.344 -1.725 1.00 0.28 H new ATOM 0 HG23 THR A 32 -7.759 -3.737 -2.788 1.00 0.28 H new ATOM 464 N LEU A 33 -6.101 -1.701 -0.757 1.00 0.14 N ATOM 465 CA LEU A 33 -5.871 -1.734 0.679 1.00 0.15 C ATOM 466 C LEU A 33 -6.313 -3.068 1.266 1.00 0.16 C ATOM 467 O LEU A 33 -7.420 -3.539 1.005 1.00 0.30 O ATOM 468 CB LEU A 33 -6.587 -0.589 1.402 1.00 0.21 C ATOM 469 CG LEU A 33 -5.675 0.333 2.219 1.00 0.23 C ATOM 470 CD1 LEU A 33 -6.470 1.093 3.267 1.00 0.27 C ATOM 471 CD2 LEU A 33 -4.550 -0.449 2.877 1.00 0.21 C ATOM 0 H LEU A 33 -6.989 -1.287 -1.039 1.00 0.14 H new ATOM 0 HA LEU A 33 -4.799 -1.610 0.831 1.00 0.15 H new ATOM 0 HB2 LEU A 33 -7.117 0.012 0.663 1.00 0.21 H new ATOM 0 HB3 LEU A 33 -7.339 -1.013 2.067 1.00 0.21 H new ATOM 0 HG LEU A 33 -5.233 1.053 1.530 1.00 0.23 H new ATOM 0 HD11 LEU A 33 -5.800 1.740 3.833 1.00 0.27 H new ATOM 0 HD12 LEU A 33 -7.232 1.699 2.777 1.00 0.27 H new ATOM 0 HD13 LEU A 33 -6.949 0.386 3.944 1.00 0.27 H new ATOM 0 HD21 LEU A 33 -3.920 0.232 3.449 1.00 0.21 H new ATOM 0 HD22 LEU A 33 -4.971 -1.201 3.544 1.00 0.21 H new ATOM 0 HD23 LEU A 33 -3.951 -0.940 2.110 1.00 0.21 H new ATOM 482 N LEU A 34 -5.431 -3.665 2.048 1.00 0.10 N ATOM 483 CA LEU A 34 -5.678 -4.955 2.677 1.00 0.11 C ATOM 484 C LEU A 34 -5.735 -4.818 4.198 1.00 0.13 C ATOM 485 O LEU A 34 -6.407 -5.594 4.881 1.00 0.23 O ATOM 486 CB LEU A 34 -4.563 -5.927 2.278 1.00 0.12 C ATOM 487 CG LEU A 34 -4.508 -6.268 0.784 1.00 0.14 C ATOM 488 CD1 LEU A 34 -3.323 -7.166 0.475 1.00 0.19 C ATOM 489 CD2 LEU A 34 -5.802 -6.930 0.335 1.00 0.17 C ATOM 0 H LEU A 34 -4.517 -3.268 2.267 1.00 0.10 H new ATOM 0 HA LEU A 34 -6.641 -5.337 2.338 1.00 0.11 H new ATOM 0 HB2 LEU A 34 -3.605 -5.499 2.574 1.00 0.12 H new ATOM 0 HB3 LEU A 34 -4.687 -6.851 2.842 1.00 0.12 H new ATOM 0 HG LEU A 34 -4.385 -5.336 0.233 1.00 0.14 H new ATOM 0 HD11 LEU A 34 -3.307 -7.393 -0.591 1.00 0.19 H new ATOM 0 HD12 LEU A 34 -2.399 -6.658 0.752 1.00 0.19 H new ATOM 0 HD13 LEU A 34 -3.411 -8.093 1.042 1.00 0.19 H new ATOM 0 HD21 LEU A 34 -5.741 -7.163 -0.728 1.00 0.17 H new ATOM 0 HD22 LEU A 34 -5.956 -7.849 0.900 1.00 0.17 H new ATOM 0 HD23 LEU A 34 -6.637 -6.252 0.511 1.00 0.17 H new ATOM 500 N ASN A 35 -5.021 -3.832 4.720 1.00 0.10 N ATOM 501 CA ASN A 35 -4.961 -3.596 6.159 1.00 0.13 C ATOM 502 C ASN A 35 -4.645 -2.137 6.450 1.00 0.15 C ATOM 503 O ASN A 35 -3.749 -1.557 5.836 1.00 0.16 O ATOM 504 CB ASN A 35 -3.902 -4.512 6.795 1.00 0.15 C ATOM 505 CG ASN A 35 -3.203 -3.901 8.002 1.00 0.18 C ATOM 506 OD1 ASN A 35 -2.176 -3.097 7.758 1.00 0.23 O flip ATOM 507 ND2 ASN A 35 -3.595 -4.130 9.143 1.00 0.18 N flip ATOM 0 H ASN A 35 -4.470 -3.177 4.165 1.00 0.10 H new ATOM 0 HA ASN A 35 -5.934 -3.826 6.593 1.00 0.13 H new ATOM 0 HB2 ASN A 35 -4.377 -5.446 7.097 1.00 0.15 H new ATOM 0 HB3 ASN A 35 -3.154 -4.763 6.043 1.00 0.15 H new ATOM 0 HD21 ASN A 35 -4.388 -4.753 9.294 1.00 0.18 H new ATOM 0 HD22 ASN A 35 -3.128 -3.697 9.939 1.00 0.18 H new ATOM 513 N SER A 36 -5.381 -1.554 7.385 1.00 0.20 N ATOM 514 CA SER A 36 -5.137 -0.186 7.813 1.00 0.24 C ATOM 515 C SER A 36 -5.344 -0.040 9.320 1.00 0.31 C ATOM 516 O SER A 36 -5.321 1.068 9.861 1.00 0.41 O ATOM 517 CB SER A 36 -6.051 0.768 7.046 1.00 0.29 C ATOM 518 OG SER A 36 -7.385 0.282 7.009 1.00 0.74 O ATOM 0 H SER A 36 -6.157 -2.011 7.864 1.00 0.20 H new ATOM 0 HA SER A 36 -4.100 0.068 7.595 1.00 0.24 H new ATOM 0 HB2 SER A 36 -6.032 1.751 7.517 1.00 0.29 H new ATOM 0 HB3 SER A 36 -5.679 0.894 6.029 1.00 0.29 H new ATOM 0 HG SER A 36 -7.949 0.912 6.514 1.00 0.74 H new ATOM 523 N THR A 37 -5.530 -1.168 9.999 1.00 0.30 N ATOM 524 CA THR A 37 -5.737 -1.167 11.439 1.00 0.38 C ATOM 525 C THR A 37 -4.406 -0.991 12.174 1.00 0.38 C ATOM 526 O THR A 37 -4.378 -0.680 13.365 1.00 0.49 O ATOM 527 CB THR A 37 -6.446 -2.464 11.906 1.00 0.43 C ATOM 528 OG1 THR A 37 -6.706 -2.419 13.316 1.00 0.53 O ATOM 529 CG2 THR A 37 -5.612 -3.695 11.585 1.00 0.41 C ATOM 0 H THR A 37 -5.541 -2.094 9.572 1.00 0.30 H new ATOM 0 HA THR A 37 -6.384 -0.324 11.682 1.00 0.38 H new ATOM 0 HB THR A 37 -7.391 -2.531 11.367 1.00 0.43 H new ATOM 0 HG1 THR A 37 -6.110 -1.765 13.738 1.00 0.53 H new ATOM 0 HG21 THR A 37 -6.136 -4.588 11.925 1.00 0.41 H new ATOM 0 HG22 THR A 37 -5.452 -3.756 10.508 1.00 0.41 H new ATOM 0 HG23 THR A 37 -4.649 -3.624 12.091 1.00 0.41 H new ATOM 537 N ASN A 38 -3.307 -1.173 11.447 1.00 0.35 N ATOM 538 CA ASN A 38 -1.972 -0.991 12.006 1.00 0.36 C ATOM 539 C ASN A 38 -1.544 0.461 11.820 1.00 0.41 C ATOM 540 O ASN A 38 -1.822 1.062 10.785 1.00 0.61 O ATOM 541 CB ASN A 38 -0.981 -1.938 11.321 1.00 0.33 C ATOM 542 CG ASN A 38 0.376 -1.980 12.003 1.00 0.38 C ATOM 543 OD1 ASN A 38 0.510 -1.649 13.180 1.00 0.46 O ATOM 544 ND2 ASN A 38 1.389 -2.413 11.270 1.00 0.35 N ATOM 0 H ASN A 38 -3.316 -1.448 10.465 1.00 0.35 H new ATOM 0 HA ASN A 38 -1.986 -1.225 13.071 1.00 0.36 H new ATOM 0 HB2 ASN A 38 -1.402 -2.943 11.303 1.00 0.33 H new ATOM 0 HB3 ASN A 38 -0.850 -1.628 10.284 1.00 0.33 H new ATOM 0 HD21 ASN A 38 2.321 -2.482 11.678 1.00 0.35 H new ATOM 0 HD22 ASN A 38 1.238 -2.678 10.297 1.00 0.35 H new ATOM 550 N LYS A 39 -0.880 1.025 12.820 1.00 0.39 N ATOM 551 CA LYS A 39 -0.523 2.441 12.786 1.00 0.49 C ATOM 552 C LYS A 39 0.735 2.689 11.953 1.00 0.43 C ATOM 553 O LYS A 39 1.040 3.831 11.608 1.00 0.51 O ATOM 554 CB LYS A 39 -0.316 2.986 14.212 1.00 0.64 C ATOM 555 CG LYS A 39 1.066 2.718 14.797 1.00 0.69 C ATOM 556 CD LYS A 39 1.185 3.264 16.211 1.00 0.97 C ATOM 557 CE LYS A 39 2.638 3.350 16.667 1.00 1.29 C ATOM 558 NZ LYS A 39 3.366 2.068 16.491 1.00 1.87 N ATOM 0 H LYS A 39 -0.579 0.530 13.660 1.00 0.39 H new ATOM 0 HA LYS A 39 -1.353 2.969 12.316 1.00 0.49 H new ATOM 0 HB2 LYS A 39 -0.491 4.062 14.205 1.00 0.64 H new ATOM 0 HB3 LYS A 39 -1.066 2.545 14.868 1.00 0.64 H new ATOM 0 HG2 LYS A 39 1.259 1.645 14.802 1.00 0.69 H new ATOM 0 HG3 LYS A 39 1.826 3.175 14.163 1.00 0.69 H new ATOM 0 HD2 LYS A 39 0.731 4.254 16.257 1.00 0.97 H new ATOM 0 HD3 LYS A 39 0.627 2.625 16.895 1.00 0.97 H new ATOM 0 HE2 LYS A 39 3.146 4.133 16.104 1.00 1.29 H new ATOM 0 HE3 LYS A 39 2.669 3.641 17.717 1.00 1.29 H new ATOM 0 HZ1 LYS A 39 4.072 1.963 17.248 1.00 1.87 H new ATOM 0 HZ2 LYS A 39 2.692 1.277 16.534 1.00 1.87 H new ATOM 0 HZ3 LYS A 39 3.845 2.065 15.568 1.00 1.87 H new ATOM 568 N ASP A 40 1.464 1.624 11.634 1.00 0.36 N ATOM 569 CA ASP A 40 2.726 1.769 10.911 1.00 0.39 C ATOM 570 C ASP A 40 2.691 1.077 9.561 1.00 0.31 C ATOM 571 O ASP A 40 2.659 1.726 8.515 1.00 0.36 O ATOM 572 CB ASP A 40 3.892 1.208 11.723 1.00 0.48 C ATOM 573 CG ASP A 40 4.309 2.120 12.851 1.00 1.00 C ATOM 574 OD1 ASP A 40 4.846 3.210 12.565 1.00 1.92 O ATOM 575 OD2 ASP A 40 4.130 1.740 14.024 1.00 1.37 O ATOM 0 H ASP A 40 1.209 0.663 11.860 1.00 0.36 H new ATOM 0 HA ASP A 40 2.869 2.838 10.753 1.00 0.39 H new ATOM 0 HB2 ASP A 40 3.611 0.237 12.131 1.00 0.48 H new ATOM 0 HB3 ASP A 40 4.743 1.042 11.062 1.00 0.48 H new ATOM 579 N TRP A 41 2.710 -0.243 9.592 1.00 0.25 N ATOM 580 CA TRP A 41 2.790 -1.027 8.375 1.00 0.20 C ATOM 581 C TRP A 41 1.410 -1.417 7.881 1.00 0.18 C ATOM 582 O TRP A 41 0.714 -2.226 8.500 1.00 0.25 O ATOM 583 CB TRP A 41 3.646 -2.273 8.595 1.00 0.23 C ATOM 584 CG TRP A 41 5.100 -1.959 8.784 1.00 0.25 C ATOM 585 CD1 TRP A 41 5.769 -1.845 9.967 1.00 0.33 C ATOM 586 CD2 TRP A 41 6.063 -1.705 7.754 1.00 0.20 C ATOM 587 NE1 TRP A 41 7.087 -1.542 9.737 1.00 0.33 N ATOM 588 CE2 TRP A 41 7.294 -1.450 8.387 1.00 0.25 C ATOM 589 CE3 TRP A 41 6.005 -1.670 6.358 1.00 0.15 C ATOM 590 CZ2 TRP A 41 8.454 -1.167 7.673 1.00 0.24 C ATOM 591 CZ3 TRP A 41 7.159 -1.388 5.650 1.00 0.17 C ATOM 592 CH2 TRP A 41 8.370 -1.141 6.309 1.00 0.19 C ATOM 0 H TRP A 41 2.671 -0.795 10.449 1.00 0.25 H new ATOM 0 HA TRP A 41 3.260 -0.409 7.611 1.00 0.20 H new ATOM 0 HB2 TRP A 41 3.279 -2.809 9.470 1.00 0.23 H new ATOM 0 HB3 TRP A 41 3.532 -2.941 7.741 1.00 0.23 H new ATOM 0 HD1 TRP A 41 5.325 -1.974 10.943 1.00 0.33 H new ATOM 0 HE1 TRP A 41 7.798 -1.407 10.456 1.00 0.33 H new ATOM 0 HE3 TRP A 41 5.076 -1.860 5.841 1.00 0.15 H new ATOM 0 HZ2 TRP A 41 9.389 -0.975 8.179 1.00 0.24 H new ATOM 0 HZ3 TRP A 41 7.126 -1.358 4.571 1.00 0.17 H new ATOM 0 HH2 TRP A 41 9.255 -0.926 5.728 1.00 0.19 H new ATOM 602 N TRP A 42 1.013 -0.815 6.778 1.00 0.11 N ATOM 603 CA TRP A 42 -0.237 -1.154 6.131 1.00 0.10 C ATOM 604 C TRP A 42 0.000 -2.245 5.111 1.00 0.09 C ATOM 605 O TRP A 42 1.118 -2.433 4.649 1.00 0.13 O ATOM 606 CB TRP A 42 -0.835 0.060 5.439 1.00 0.12 C ATOM 607 CG TRP A 42 -1.409 1.076 6.375 1.00 0.14 C ATOM 608 CD1 TRP A 42 -1.404 1.056 7.736 1.00 0.17 C ATOM 609 CD2 TRP A 42 -2.070 2.273 5.997 1.00 0.17 C ATOM 610 NE1 TRP A 42 -2.014 2.185 8.224 1.00 0.20 N ATOM 611 CE2 TRP A 42 -2.431 2.950 7.171 1.00 0.21 C ATOM 612 CE3 TRP A 42 -2.379 2.832 4.770 1.00 0.20 C ATOM 613 CZ2 TRP A 42 -3.092 4.173 7.147 1.00 0.27 C ATOM 614 CZ3 TRP A 42 -3.035 4.047 4.737 1.00 0.27 C ATOM 615 CH2 TRP A 42 -3.382 4.709 5.921 1.00 0.30 C ATOM 0 H TRP A 42 1.544 -0.082 6.308 1.00 0.11 H new ATOM 0 HA TRP A 42 -0.936 -1.501 6.892 1.00 0.10 H new ATOM 0 HB2 TRP A 42 -0.064 0.535 4.832 1.00 0.12 H new ATOM 0 HB3 TRP A 42 -1.617 -0.273 4.757 1.00 0.12 H new ATOM 0 HD1 TRP A 42 -0.982 0.268 8.343 1.00 0.17 H new ATOM 0 HE1 TRP A 42 -2.136 2.415 9.210 1.00 0.20 H new ATOM 0 HE3 TRP A 42 -2.112 2.327 3.853 1.00 0.20 H new ATOM 0 HZ2 TRP A 42 -3.366 4.680 8.060 1.00 0.27 H new ATOM 0 HZ3 TRP A 42 -3.284 4.492 3.785 1.00 0.27 H new ATOM 0 HH2 TRP A 42 -3.888 5.661 5.866 1.00 0.30 H new ATOM 625 N LYS A 43 -1.054 -2.943 4.740 1.00 0.08 N ATOM 626 CA LYS A 43 -0.929 -4.025 3.785 1.00 0.09 C ATOM 627 C LYS A 43 -1.647 -3.625 2.520 1.00 0.08 C ATOM 628 O LYS A 43 -2.812 -3.248 2.560 1.00 0.08 O ATOM 629 CB LYS A 43 -1.511 -5.330 4.338 1.00 0.11 C ATOM 630 CG LYS A 43 -0.921 -6.581 3.701 1.00 0.16 C ATOM 631 CD LYS A 43 -1.524 -7.838 4.312 1.00 0.20 C ATOM 632 CE LYS A 43 -1.002 -9.120 3.664 1.00 0.25 C ATOM 633 NZ LYS A 43 0.408 -9.403 4.036 1.00 1.07 N ATOM 0 H LYS A 43 -2.001 -2.782 5.083 1.00 0.08 H new ATOM 0 HA LYS A 43 0.127 -4.205 3.581 1.00 0.09 H new ATOM 0 HB2 LYS A 43 -1.341 -5.366 5.414 1.00 0.11 H new ATOM 0 HB3 LYS A 43 -2.590 -5.330 4.186 1.00 0.11 H new ATOM 0 HG2 LYS A 43 -1.106 -6.569 2.627 1.00 0.16 H new ATOM 0 HG3 LYS A 43 0.160 -6.588 3.838 1.00 0.16 H new ATOM 0 HD2 LYS A 43 -1.303 -7.860 5.379 1.00 0.20 H new ATOM 0 HD3 LYS A 43 -2.609 -7.801 4.212 1.00 0.20 H new ATOM 0 HE2 LYS A 43 -1.630 -9.959 3.964 1.00 0.25 H new ATOM 0 HE3 LYS A 43 -1.080 -9.035 2.580 1.00 0.25 H new ATOM 0 HZ1 LYS A 43 0.719 -10.281 3.574 1.00 1.07 H new ATOM 0 HZ2 LYS A 43 1.013 -8.616 3.727 1.00 1.07 H new ATOM 0 HZ3 LYS A 43 0.480 -9.511 5.068 1.00 1.07 H new ATOM 643 N VAL A 44 -0.940 -3.669 1.416 1.00 0.11 N ATOM 644 CA VAL A 44 -1.492 -3.267 0.142 1.00 0.12 C ATOM 645 C VAL A 44 -1.186 -4.311 -0.918 1.00 0.13 C ATOM 646 O VAL A 44 -0.353 -5.195 -0.709 1.00 0.20 O ATOM 647 CB VAL A 44 -0.944 -1.894 -0.310 1.00 0.13 C ATOM 648 CG1 VAL A 44 -1.439 -0.790 0.614 1.00 0.16 C ATOM 649 CG2 VAL A 44 0.574 -1.917 -0.351 1.00 0.13 C ATOM 0 H VAL A 44 0.030 -3.983 1.374 1.00 0.11 H new ATOM 0 HA VAL A 44 -2.571 -3.178 0.267 1.00 0.12 H new ATOM 0 HB VAL A 44 -1.313 -1.689 -1.315 1.00 0.13 H new ATOM 0 HG11 VAL A 44 -1.043 0.169 0.280 1.00 0.16 H new ATOM 0 HG12 VAL A 44 -2.528 -0.760 0.594 1.00 0.16 H new ATOM 0 HG13 VAL A 44 -1.101 -0.988 1.631 1.00 0.16 H new ATOM 0 HG21 VAL A 44 0.944 -0.943 -0.671 1.00 0.13 H new ATOM 0 HG22 VAL A 44 0.961 -2.144 0.642 1.00 0.13 H new ATOM 0 HG23 VAL A 44 0.907 -2.681 -1.054 1.00 0.13 H new ATOM 659 N GLU A 45 -1.871 -4.212 -2.041 1.00 0.16 N ATOM 660 CA GLU A 45 -1.671 -5.129 -3.146 1.00 0.17 C ATOM 661 C GLU A 45 -1.475 -4.349 -4.431 1.00 0.17 C ATOM 662 O GLU A 45 -2.354 -3.595 -4.853 1.00 0.18 O ATOM 663 CB GLU A 45 -2.860 -6.088 -3.288 1.00 0.24 C ATOM 664 CG GLU A 45 -2.624 -7.215 -4.291 1.00 0.36 C ATOM 665 CD GLU A 45 -3.876 -8.022 -4.564 1.00 0.54 C ATOM 666 OE1 GLU A 45 -4.277 -8.817 -3.688 1.00 0.63 O ATOM 667 OE2 GLU A 45 -4.471 -7.864 -5.647 1.00 0.77 O ATOM 0 H GLU A 45 -2.578 -3.497 -2.213 1.00 0.16 H new ATOM 0 HA GLU A 45 -0.780 -5.723 -2.943 1.00 0.17 H new ATOM 0 HB2 GLU A 45 -3.084 -6.522 -2.313 1.00 0.24 H new ATOM 0 HB3 GLU A 45 -3.739 -5.520 -3.593 1.00 0.24 H new ATOM 0 HG2 GLU A 45 -2.257 -6.793 -5.227 1.00 0.36 H new ATOM 0 HG3 GLU A 45 -1.845 -7.877 -3.912 1.00 0.36 H new ATOM 672 N VAL A 46 -0.307 -4.510 -5.025 1.00 0.20 N ATOM 673 CA VAL A 46 0.023 -3.847 -6.274 1.00 0.23 C ATOM 674 C VAL A 46 0.374 -4.892 -7.302 1.00 0.32 C ATOM 675 O VAL A 46 1.344 -5.615 -7.113 1.00 0.39 O ATOM 676 CB VAL A 46 1.223 -2.897 -6.128 1.00 0.24 C ATOM 677 CG1 VAL A 46 1.046 -1.660 -6.992 1.00 0.27 C ATOM 678 CG2 VAL A 46 1.449 -2.525 -4.675 1.00 0.25 C ATOM 0 H VAL A 46 0.438 -5.102 -4.657 1.00 0.20 H new ATOM 0 HA VAL A 46 -0.845 -3.260 -6.575 1.00 0.23 H new ATOM 0 HB VAL A 46 2.112 -3.422 -6.478 1.00 0.24 H new ATOM 0 HG11 VAL A 46 1.908 -1.005 -6.870 1.00 0.27 H new ATOM 0 HG12 VAL A 46 0.960 -1.956 -8.038 1.00 0.27 H new ATOM 0 HG13 VAL A 46 0.143 -1.131 -6.689 1.00 0.27 H new ATOM 0 HG21 VAL A 46 2.304 -1.852 -4.600 1.00 0.25 H new ATOM 0 HG22 VAL A 46 0.561 -2.028 -4.284 1.00 0.25 H new ATOM 0 HG23 VAL A 46 1.645 -3.427 -4.095 1.00 0.25 H new ATOM 688 N ASN A 47 -0.423 -4.964 -8.369 1.00 0.46 N ATOM 689 CA ASN A 47 -0.278 -5.962 -9.442 1.00 0.62 C ATOM 690 C ASN A 47 -0.206 -7.402 -8.906 1.00 0.56 C ATOM 691 O ASN A 47 -1.198 -8.134 -8.975 1.00 0.64 O ATOM 692 CB ASN A 47 0.888 -5.633 -10.424 1.00 0.79 C ATOM 693 CG ASN A 47 2.239 -5.305 -9.756 1.00 0.78 C ATOM 694 OD1 ASN A 47 3.097 -6.300 -9.521 1.00 1.07 O flip ATOM 695 ND2 ASN A 47 2.516 -4.142 -9.461 1.00 0.84 N flip ATOM 0 H ASN A 47 -1.202 -4.322 -8.519 1.00 0.46 H new ATOM 0 HA ASN A 47 -1.193 -5.900 -10.030 1.00 0.62 H new ATOM 0 HB2 ASN A 47 1.029 -6.482 -11.093 1.00 0.79 H new ATOM 0 HB3 ASN A 47 0.592 -4.786 -11.043 1.00 0.79 H new ATOM 0 HD21 ASN A 47 1.847 -3.395 -9.648 1.00 0.84 H new ATOM 0 HD22 ASN A 47 3.414 -3.926 -9.029 1.00 0.84 H new ATOM 701 N ASP A 48 0.932 -7.810 -8.365 1.00 0.53 N ATOM 702 CA ASP A 48 1.093 -9.162 -7.844 1.00 0.55 C ATOM 703 C ASP A 48 1.931 -9.161 -6.574 1.00 0.54 C ATOM 704 O ASP A 48 2.446 -10.198 -6.156 1.00 0.72 O ATOM 705 CB ASP A 48 1.734 -10.077 -8.894 1.00 0.68 C ATOM 706 CG ASP A 48 3.066 -9.553 -9.392 1.00 1.24 C ATOM 707 OD1 ASP A 48 4.101 -9.803 -8.741 1.00 1.63 O ATOM 708 OD2 ASP A 48 3.085 -8.880 -10.442 1.00 2.13 O ATOM 0 H ASP A 48 1.761 -7.223 -8.274 1.00 0.53 H new ATOM 0 HA ASP A 48 0.101 -9.545 -7.604 1.00 0.55 H new ATOM 0 HB2 ASP A 48 1.876 -11.070 -8.467 1.00 0.68 H new ATOM 0 HB3 ASP A 48 1.053 -10.187 -9.738 1.00 0.68 H new ATOM 712 N ARG A 49 2.054 -8.002 -5.954 1.00 0.43 N ATOM 713 CA ARG A 49 2.785 -7.882 -4.706 1.00 0.48 C ATOM 714 C ARG A 49 1.857 -7.401 -3.596 1.00 0.34 C ATOM 715 O ARG A 49 1.577 -6.207 -3.484 1.00 0.31 O ATOM 716 CB ARG A 49 3.975 -6.917 -4.842 1.00 0.65 C ATOM 717 CG ARG A 49 5.049 -7.380 -5.818 1.00 1.12 C ATOM 718 CD ARG A 49 6.303 -6.509 -5.761 1.00 1.33 C ATOM 719 NE ARG A 49 7.187 -6.739 -6.910 1.00 1.21 N ATOM 720 CZ ARG A 49 8.431 -7.212 -6.823 1.00 1.15 C ATOM 721 NH1 ARG A 49 8.977 -7.450 -5.641 1.00 1.54 N ATOM 722 NH2 ARG A 49 9.138 -7.425 -7.926 1.00 1.51 N ATOM 0 H ARG A 49 1.656 -7.127 -6.296 1.00 0.43 H new ATOM 0 HA ARG A 49 3.173 -8.869 -4.453 1.00 0.48 H new ATOM 0 HB2 ARG A 49 3.604 -5.944 -5.163 1.00 0.65 H new ATOM 0 HB3 ARG A 49 4.428 -6.777 -3.861 1.00 0.65 H new ATOM 0 HG2 ARG A 49 5.317 -8.413 -5.596 1.00 1.12 H new ATOM 0 HG3 ARG A 49 4.646 -7.366 -6.831 1.00 1.12 H new ATOM 0 HD2 ARG A 49 6.013 -5.459 -5.731 1.00 1.33 H new ATOM 0 HD3 ARG A 49 6.846 -6.716 -4.839 1.00 1.33 H new ATOM 0 HE ARG A 49 6.825 -6.522 -7.839 1.00 1.21 H new ATOM 0 HH11 ARG A 49 8.446 -7.272 -4.789 1.00 1.54 H new ATOM 0 HH12 ARG A 49 9.929 -7.812 -5.582 1.00 1.54 H new ATOM 0 HH21 ARG A 49 8.730 -7.227 -8.840 1.00 1.51 H new ATOM 0 HH22 ARG A 49 10.089 -7.787 -7.860 1.00 1.51 H new ATOM 733 N GLN A 50 1.332 -8.339 -2.822 1.00 0.32 N ATOM 734 CA GLN A 50 0.618 -8.016 -1.618 1.00 0.28 C ATOM 735 C GLN A 50 1.580 -8.063 -0.442 1.00 0.29 C ATOM 736 O GLN A 50 2.263 -9.067 -0.223 1.00 0.61 O ATOM 737 CB GLN A 50 -0.553 -8.968 -1.383 1.00 0.45 C ATOM 738 CG GLN A 50 -0.350 -10.398 -1.844 1.00 0.79 C ATOM 739 CD GLN A 50 -0.528 -10.601 -3.338 1.00 1.58 C ATOM 740 OE1 GLN A 50 0.434 -10.554 -4.103 1.00 2.23 O ATOM 741 NE2 GLN A 50 -1.757 -10.820 -3.762 1.00 1.90 N ATOM 0 H GLN A 50 1.394 -9.338 -3.018 1.00 0.32 H new ATOM 0 HA GLN A 50 0.204 -7.013 -1.720 1.00 0.28 H new ATOM 0 HB2 GLN A 50 -0.778 -8.980 -0.316 1.00 0.45 H new ATOM 0 HB3 GLN A 50 -1.430 -8.565 -1.889 1.00 0.45 H new ATOM 0 HG2 GLN A 50 0.652 -10.720 -1.562 1.00 0.79 H new ATOM 0 HG3 GLN A 50 -1.053 -11.042 -1.315 1.00 0.79 H new ATOM 0 HE21 GLN A 50 -2.528 -10.852 -3.095 1.00 1.90 H new ATOM 0 HE22 GLN A 50 -1.936 -10.958 -4.757 1.00 1.90 H new ATOM 748 N GLY A 51 1.643 -6.976 0.298 1.00 0.16 N ATOM 749 CA GLY A 51 2.613 -6.860 1.363 1.00 0.14 C ATOM 750 C GLY A 51 2.432 -5.584 2.147 1.00 0.13 C ATOM 751 O GLY A 51 1.371 -4.974 2.092 1.00 0.18 O ATOM 0 H GLY A 51 1.036 -6.164 0.182 1.00 0.16 H new ATOM 0 HA2 GLY A 51 2.521 -7.715 2.033 1.00 0.14 H new ATOM 0 HA3 GLY A 51 3.619 -6.890 0.944 1.00 0.14 H new ATOM 755 N PHE A 52 3.464 -5.174 2.859 1.00 0.09 N ATOM 756 CA PHE A 52 3.378 -3.998 3.705 1.00 0.09 C ATOM 757 C PHE A 52 4.051 -2.781 3.082 1.00 0.10 C ATOM 758 O PHE A 52 4.977 -2.899 2.264 1.00 0.13 O ATOM 759 CB PHE A 52 3.994 -4.269 5.083 1.00 0.11 C ATOM 760 CG PHE A 52 3.175 -5.162 5.978 1.00 0.15 C ATOM 761 CD1 PHE A 52 1.927 -4.761 6.437 1.00 0.27 C ATOM 762 CD2 PHE A 52 3.661 -6.396 6.381 1.00 0.30 C ATOM 763 CE1 PHE A 52 1.187 -5.566 7.275 1.00 0.32 C ATOM 764 CE2 PHE A 52 2.921 -7.206 7.220 1.00 0.34 C ATOM 765 CZ PHE A 52 1.683 -6.789 7.667 1.00 0.30 C ATOM 0 H PHE A 52 4.372 -5.638 2.869 1.00 0.09 H new ATOM 0 HA PHE A 52 2.316 -3.776 3.815 1.00 0.09 H new ATOM 0 HB2 PHE A 52 4.976 -4.721 4.944 1.00 0.11 H new ATOM 0 HB3 PHE A 52 4.150 -3.316 5.589 1.00 0.11 H new ATOM 0 HD1 PHE A 52 1.531 -3.804 6.132 1.00 0.27 H new ATOM 0 HD2 PHE A 52 4.629 -6.728 6.035 1.00 0.30 H new ATOM 0 HE1 PHE A 52 0.219 -5.238 7.624 1.00 0.32 H new ATOM 0 HE2 PHE A 52 3.311 -8.166 7.526 1.00 0.34 H new ATOM 0 HZ PHE A 52 1.104 -7.422 8.324 1.00 0.30 H new ATOM 774 N VAL A 53 3.534 -1.619 3.472 1.00 0.09 N ATOM 775 CA VAL A 53 4.135 -0.323 3.174 1.00 0.10 C ATOM 776 C VAL A 53 4.004 0.586 4.392 1.00 0.09 C ATOM 777 O VAL A 53 3.141 0.366 5.244 1.00 0.12 O ATOM 778 CB VAL A 53 3.464 0.384 1.973 1.00 0.12 C ATOM 779 CG1 VAL A 53 3.724 -0.368 0.688 1.00 0.14 C ATOM 780 CG2 VAL A 53 1.970 0.548 2.203 1.00 0.13 C ATOM 0 H VAL A 53 2.672 -1.551 4.013 1.00 0.09 H new ATOM 0 HA VAL A 53 5.179 -0.508 2.921 1.00 0.10 H new ATOM 0 HB VAL A 53 3.906 1.376 1.882 1.00 0.12 H new ATOM 0 HG11 VAL A 53 3.241 0.150 -0.141 1.00 0.14 H new ATOM 0 HG12 VAL A 53 4.798 -0.420 0.508 1.00 0.14 H new ATOM 0 HG13 VAL A 53 3.321 -1.377 0.769 1.00 0.14 H new ATOM 0 HG21 VAL A 53 1.522 1.048 1.344 1.00 0.13 H new ATOM 0 HG22 VAL A 53 1.512 -0.433 2.332 1.00 0.13 H new ATOM 0 HG23 VAL A 53 1.803 1.147 3.099 1.00 0.13 H new ATOM 790 N PRO A 54 4.870 1.600 4.509 1.00 0.11 N ATOM 791 CA PRO A 54 4.733 2.618 5.550 1.00 0.11 C ATOM 792 C PRO A 54 3.469 3.453 5.349 1.00 0.12 C ATOM 793 O PRO A 54 3.220 3.964 4.255 1.00 0.12 O ATOM 794 CB PRO A 54 5.984 3.484 5.382 1.00 0.12 C ATOM 795 CG PRO A 54 6.447 3.234 3.988 1.00 0.28 C ATOM 796 CD PRO A 54 6.048 1.822 3.659 1.00 0.18 C ATOM 0 HA PRO A 54 4.645 2.183 6.546 1.00 0.11 H new ATOM 0 HB2 PRO A 54 5.757 4.539 5.538 1.00 0.12 H new ATOM 0 HB3 PRO A 54 6.751 3.212 6.107 1.00 0.12 H new ATOM 0 HG2 PRO A 54 5.990 3.939 3.294 1.00 0.28 H new ATOM 0 HG3 PRO A 54 7.526 3.362 3.908 1.00 0.28 H new ATOM 0 HD2 PRO A 54 5.809 1.707 2.602 1.00 0.18 H new ATOM 0 HD3 PRO A 54 6.846 1.115 3.884 1.00 0.18 H new ATOM 801 N ALA A 55 2.678 3.581 6.408 1.00 0.13 N ATOM 802 CA ALA A 55 1.426 4.335 6.360 1.00 0.16 C ATOM 803 C ALA A 55 1.647 5.767 5.882 1.00 0.17 C ATOM 804 O ALA A 55 0.788 6.352 5.231 1.00 0.30 O ATOM 805 CB ALA A 55 0.769 4.339 7.732 1.00 0.20 C ATOM 0 H ALA A 55 2.882 3.169 7.319 1.00 0.13 H new ATOM 0 HA ALA A 55 0.769 3.844 5.642 1.00 0.16 H new ATOM 0 HB1 ALA A 55 -0.163 4.903 7.688 1.00 0.20 H new ATOM 0 HB2 ALA A 55 0.559 3.314 8.038 1.00 0.20 H new ATOM 0 HB3 ALA A 55 1.440 4.803 8.455 1.00 0.20 H new ATOM 811 N ALA A 56 2.816 6.313 6.183 1.00 0.12 N ATOM 812 CA ALA A 56 3.131 7.693 5.841 1.00 0.13 C ATOM 813 C ALA A 56 3.519 7.846 4.371 1.00 0.14 C ATOM 814 O ALA A 56 3.837 8.946 3.919 1.00 0.27 O ATOM 815 CB ALA A 56 4.247 8.203 6.736 1.00 0.14 C ATOM 0 H ALA A 56 3.566 5.819 6.666 1.00 0.12 H new ATOM 0 HA ALA A 56 2.232 8.288 6.001 1.00 0.13 H new ATOM 0 HB1 ALA A 56 4.479 9.236 6.476 1.00 0.14 H new ATOM 0 HB2 ALA A 56 3.929 8.154 7.778 1.00 0.14 H new ATOM 0 HB3 ALA A 56 5.135 7.586 6.598 1.00 0.14 H new ATOM 821 N TYR A 57 3.487 6.751 3.624 1.00 0.10 N ATOM 822 CA TYR A 57 3.866 6.783 2.213 1.00 0.11 C ATOM 823 C TYR A 57 2.650 6.641 1.307 1.00 0.11 C ATOM 824 O TYR A 57 2.708 6.980 0.121 1.00 0.16 O ATOM 825 CB TYR A 57 4.898 5.694 1.889 1.00 0.12 C ATOM 826 CG TYR A 57 6.335 6.142 2.062 1.00 0.16 C ATOM 827 CD1 TYR A 57 6.713 6.973 3.112 1.00 0.22 C ATOM 828 CD2 TYR A 57 7.311 5.750 1.155 1.00 0.19 C ATOM 829 CE1 TYR A 57 8.021 7.397 3.250 1.00 0.29 C ATOM 830 CE2 TYR A 57 8.618 6.173 1.284 1.00 0.26 C ATOM 831 CZ TYR A 57 8.968 6.996 2.332 1.00 0.31 C ATOM 832 OH TYR A 57 10.268 7.427 2.458 1.00 0.39 O ATOM 0 H TYR A 57 3.204 5.833 3.967 1.00 0.10 H new ATOM 0 HA TYR A 57 4.321 7.756 2.025 1.00 0.11 H new ATOM 0 HB2 TYR A 57 4.716 4.832 2.531 1.00 0.12 H new ATOM 0 HB3 TYR A 57 4.752 5.362 0.861 1.00 0.12 H new ATOM 0 HD1 TYR A 57 5.972 7.292 3.831 1.00 0.22 H new ATOM 0 HD2 TYR A 57 7.042 5.102 0.334 1.00 0.19 H new ATOM 0 HE1 TYR A 57 8.300 8.039 4.073 1.00 0.29 H new ATOM 0 HE2 TYR A 57 9.363 5.861 0.567 1.00 0.26 H new ATOM 0 HH TYR A 57 10.809 7.053 1.731 1.00 0.39 H new ATOM 841 N VAL A 58 1.556 6.135 1.856 1.00 0.10 N ATOM 842 CA VAL A 58 0.321 5.992 1.104 1.00 0.09 C ATOM 843 C VAL A 58 -0.797 6.821 1.732 1.00 0.12 C ATOM 844 O VAL A 58 -0.782 7.097 2.930 1.00 0.18 O ATOM 845 CB VAL A 58 -0.114 4.515 1.009 1.00 0.12 C ATOM 846 CG1 VAL A 58 0.920 3.719 0.239 1.00 0.14 C ATOM 847 CG2 VAL A 58 -0.314 3.918 2.391 1.00 0.18 C ATOM 0 H VAL A 58 1.500 5.816 2.823 1.00 0.10 H new ATOM 0 HA VAL A 58 0.512 6.360 0.096 1.00 0.09 H new ATOM 0 HB VAL A 58 -1.066 4.470 0.479 1.00 0.12 H new ATOM 0 HG11 VAL A 58 0.605 2.677 0.177 1.00 0.14 H new ATOM 0 HG12 VAL A 58 1.020 4.129 -0.766 1.00 0.14 H new ATOM 0 HG13 VAL A 58 1.880 3.778 0.752 1.00 0.14 H new ATOM 0 HG21 VAL A 58 -0.620 2.876 2.296 1.00 0.18 H new ATOM 0 HG22 VAL A 58 0.620 3.972 2.949 1.00 0.18 H new ATOM 0 HG23 VAL A 58 -1.086 4.477 2.920 1.00 0.18 H new ATOM 857 N LYS A 59 -1.752 7.223 0.912 1.00 0.10 N ATOM 858 CA LYS A 59 -2.849 8.059 1.367 1.00 0.14 C ATOM 859 C LYS A 59 -4.181 7.337 1.221 1.00 0.13 C ATOM 860 O LYS A 59 -4.425 6.653 0.226 1.00 0.13 O ATOM 861 CB LYS A 59 -2.868 9.365 0.575 1.00 0.20 C ATOM 862 CG LYS A 59 -3.995 10.307 0.953 1.00 0.26 C ATOM 863 CD LYS A 59 -4.009 10.618 2.439 1.00 0.72 C ATOM 864 CE LYS A 59 -5.100 11.616 2.787 1.00 0.75 C ATOM 865 NZ LYS A 59 -4.824 12.959 2.215 1.00 1.40 N ATOM 0 H LYS A 59 -1.790 6.982 -0.078 1.00 0.10 H new ATOM 0 HA LYS A 59 -2.698 8.281 2.423 1.00 0.14 H new ATOM 0 HB2 LYS A 59 -1.917 9.878 0.720 1.00 0.20 H new ATOM 0 HB3 LYS A 59 -2.946 9.131 -0.487 1.00 0.20 H new ATOM 0 HG2 LYS A 59 -3.895 11.235 0.390 1.00 0.26 H new ATOM 0 HG3 LYS A 59 -4.949 9.863 0.668 1.00 0.26 H new ATOM 0 HD2 LYS A 59 -4.162 9.698 3.003 1.00 0.72 H new ATOM 0 HD3 LYS A 59 -3.040 11.018 2.738 1.00 0.72 H new ATOM 0 HE2 LYS A 59 -6.057 11.252 2.414 1.00 0.75 H new ATOM 0 HE3 LYS A 59 -5.189 11.694 3.871 1.00 0.75 H new ATOM 0 HZ1 LYS A 59 -5.461 13.658 2.648 1.00 1.40 H new ATOM 0 HZ2 LYS A 59 -3.837 13.223 2.409 1.00 1.40 H new ATOM 0 HZ3 LYS A 59 -4.981 12.938 1.187 1.00 1.40 H new ATOM 875 N LYS A 60 -5.033 7.492 2.223 1.00 0.19 N ATOM 876 CA LYS A 60 -6.376 6.928 2.184 1.00 0.26 C ATOM 877 C LYS A 60 -7.204 7.627 1.117 1.00 0.30 C ATOM 878 O LYS A 60 -7.463 8.827 1.213 1.00 0.43 O ATOM 879 CB LYS A 60 -7.090 7.101 3.532 1.00 0.37 C ATOM 880 CG LYS A 60 -6.426 6.415 4.715 1.00 0.58 C ATOM 881 CD LYS A 60 -6.701 4.916 4.753 1.00 0.38 C ATOM 882 CE LYS A 60 -8.201 4.598 4.800 1.00 0.68 C ATOM 883 NZ LYS A 60 -8.466 3.289 5.458 1.00 1.32 N ATOM 0 H LYS A 60 -4.818 8.006 3.077 1.00 0.19 H new ATOM 0 HA LYS A 60 -6.279 5.866 1.959 1.00 0.26 H new ATOM 0 HB2 LYS A 60 -7.168 8.166 3.748 1.00 0.37 H new ATOM 0 HB3 LYS A 60 -8.107 6.720 3.437 1.00 0.37 H new ATOM 0 HG2 LYS A 60 -5.350 6.582 4.670 1.00 0.58 H new ATOM 0 HG3 LYS A 60 -6.781 6.869 5.640 1.00 0.58 H new ATOM 0 HD2 LYS A 60 -6.260 4.446 3.874 1.00 0.38 H new ATOM 0 HD3 LYS A 60 -6.213 4.482 5.625 1.00 0.38 H new ATOM 0 HE2 LYS A 60 -8.724 5.388 5.338 1.00 0.68 H new ATOM 0 HE3 LYS A 60 -8.602 4.584 3.787 1.00 0.68 H new ATOM 0 HZ1 LYS A 60 -9.455 3.012 5.294 1.00 1.32 H new ATOM 0 HZ2 LYS A 60 -7.833 2.566 5.060 1.00 1.32 H new ATOM 0 HZ3 LYS A 60 -8.295 3.374 6.480 1.00 1.32 H new ATOM 893 N LEU A 61 -7.609 6.887 0.100 1.00 0.26 N ATOM 894 CA LEU A 61 -8.547 7.407 -0.883 1.00 0.31 C ATOM 895 C LEU A 61 -9.972 7.142 -0.412 1.00 0.43 C ATOM 896 O LEU A 61 -10.943 7.346 -1.148 1.00 0.60 O ATOM 897 CB LEU A 61 -8.306 6.768 -2.251 1.00 0.29 C ATOM 898 CG LEU A 61 -7.013 7.181 -2.968 1.00 0.26 C ATOM 899 CD1 LEU A 61 -6.764 6.259 -4.150 1.00 0.32 C ATOM 900 CD2 LEU A 61 -7.096 8.624 -3.448 1.00 0.35 C ATOM 0 H LEU A 61 -7.305 5.928 -0.068 1.00 0.26 H new ATOM 0 HA LEU A 61 -8.397 8.482 -0.985 1.00 0.31 H new ATOM 0 HB2 LEU A 61 -8.300 5.685 -2.128 1.00 0.29 H new ATOM 0 HB3 LEU A 61 -9.150 7.011 -2.897 1.00 0.29 H new ATOM 0 HG LEU A 61 -6.186 7.100 -2.262 1.00 0.26 H new ATOM 0 HD11 LEU A 61 -5.845 6.556 -4.656 1.00 0.32 H new ATOM 0 HD12 LEU A 61 -6.668 5.232 -3.797 1.00 0.32 H new ATOM 0 HD13 LEU A 61 -7.600 6.327 -4.846 1.00 0.32 H new ATOM 0 HD21 LEU A 61 -6.168 8.893 -3.953 1.00 0.35 H new ATOM 0 HD22 LEU A 61 -7.930 8.729 -4.141 1.00 0.35 H new ATOM 0 HD23 LEU A 61 -7.249 9.283 -2.594 1.00 0.35 H new ATOM 911 N ASP A 62 -10.072 6.697 0.831 1.00 0.49 N ATOM 912 CA ASP A 62 -11.347 6.418 1.464 1.00 0.64 C ATOM 913 C ASP A 62 -11.718 7.564 2.394 1.00 0.71 C ATOM 914 O ASP A 62 -11.302 7.539 3.571 1.00 1.41 O ATOM 915 CB ASP A 62 -11.270 5.105 2.244 1.00 0.72 C ATOM 916 CG ASP A 62 -12.571 4.764 2.944 1.00 0.92 C ATOM 917 OD1 ASP A 62 -13.646 4.917 2.324 1.00 1.00 O ATOM 918 OD2 ASP A 62 -12.527 4.344 4.121 1.00 1.11 O ATOM 919 OXT ASP A 62 -12.396 8.506 1.934 1.00 1.24 O ATOM 0 H ASP A 62 -9.266 6.519 1.430 1.00 0.49 H new ATOM 0 HA ASP A 62 -12.115 6.321 0.697 1.00 0.64 H new ATOM 0 HB2 ASP A 62 -11.006 4.297 1.562 1.00 0.72 H new ATOM 0 HB3 ASP A 62 -10.471 5.172 2.983 1.00 0.72 H new