USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 438 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 29 ASN : amide:sc= 0.373 K(o=0.84,f=-1.2) USER MOD Set 1.2: A 50 HIS : no HE2:sc= 0.463 K(o=0.84,f=-8.2!) USER MOD Set 2.1: A 42 SER OG : rot -99:sc= 0.906 USER MOD Set 2.2: A 45 GLN : amide:sc= -0.804 K(o=0.1,f=-1.3!) USER MOD Single : A 6 THR OG1 : rot 180:sc= -0.264 USER MOD Single : A 7 LYS NZ :NH3+ 169:sc= 1.68 (180deg=1.62) USER MOD Single : A 9 MET CE :methyl -169:sc= -0.0111 (180deg=-0.206) USER MOD Single : A 10 THR OG1 : rot 180:sc= -0.958 USER MOD Single : A 13 GLN : amide:sc= -1.06 K(o=-1.1,f=-0.0082) USER MOD Single : A 16 GLN : amide:sc= -0.159 X(o=-0.16,f=-0.03) USER MOD Single : A 17 THR OG1 : rot 63:sc= 1.21 USER MOD Single : A 18 HIS : no HD1:sc= -1.82! C(o=-1.8!,f=-5.9!) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 30:sc= 0.072 USER MOD Single : A 32 CYS SG : rot 180:sc= 0 USER MOD Single : A 35 CYS SG : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl -165:sc= -0.0748 (180deg=-0.422) USER MOD Single : A 39 GLN : amide:sc= -0.105 X(o=-0.1,f=-0.22) USER MOD Single : A 40 ASN : amide:sc= 0 X(o=0,f=-0.34) USER MOD Single : A 48 ASN : amide:sc= 0.971 K(o=0.97,f=-0.021) USER MOD Single : A 53 ASN : amide:sc= -0.961 K(o=-0.96,f=-12!) USER MOD Single : A 62 ASN : amide:sc= -0.471 K(o=-0.47,f=-2.4) USER MOD ----------------------------------------------------------------- ATOM 73 N PHE A 5 -6.530 6.483 -2.839 1.00 50.12 N ATOM 74 CA PHE A 5 -5.961 5.220 -2.356 1.00 63.21 C ATOM 75 C PHE A 5 -7.007 4.431 -1.553 1.00 2.41 C ATOM 76 O PHE A 5 -7.454 4.866 -0.486 1.00 4.53 O ATOM 77 CB PHE A 5 -4.720 5.485 -1.493 1.00 42.04 C ATOM 78 CG PHE A 5 -3.603 6.170 -2.243 1.00 45.35 C ATOM 79 CD1 PHE A 5 -2.699 5.431 -2.992 1.00 13.44 C ATOM 80 CD2 PHE A 5 -3.462 7.551 -2.205 1.00 2.03 C ATOM 81 CE1 PHE A 5 -1.680 6.054 -3.687 1.00 24.04 C ATOM 82 CE2 PHE A 5 -2.444 8.178 -2.899 1.00 20.41 C ATOM 83 CZ PHE A 5 -1.551 7.427 -3.638 1.00 15.13 C ATOM 0 HA PHE A 5 -5.664 4.625 -3.220 1.00 63.21 H new ATOM 0 HB2 PHE A 5 -5.005 6.100 -0.639 1.00 42.04 H new ATOM 0 HB3 PHE A 5 -4.354 4.538 -1.096 1.00 42.04 H new ATOM 0 HD1 PHE A 5 -2.793 4.356 -3.032 1.00 13.44 H new ATOM 0 HD2 PHE A 5 -4.156 8.142 -1.626 1.00 2.03 H new ATOM 0 HE1 PHE A 5 -0.985 5.467 -4.268 1.00 24.04 H new ATOM 0 HE2 PHE A 5 -2.347 9.253 -2.863 1.00 20.41 H new ATOM 0 HZ PHE A 5 -0.752 7.914 -4.177 1.00 15.13 H new ATOM 93 N THR A 6 -7.403 3.276 -2.079 1.00 42.34 N ATOM 94 CA THR A 6 -8.414 2.428 -1.430 1.00 54.13 C ATOM 95 C THR A 6 -7.872 1.028 -1.124 1.00 21.43 C ATOM 96 O THR A 6 -6.877 0.596 -1.693 1.00 52.30 O ATOM 97 CB THR A 6 -9.687 2.286 -2.300 1.00 24.45 C ATOM 98 OG1 THR A 6 -10.596 1.350 -1.693 1.00 74.03 O ATOM 99 CG2 THR A 6 -9.342 1.821 -3.711 1.00 72.10 C ATOM 0 H THR A 6 -7.042 2.899 -2.955 1.00 42.34 H new ATOM 0 HA THR A 6 -8.669 2.927 -0.495 1.00 54.13 H new ATOM 0 HB THR A 6 -10.160 3.266 -2.366 1.00 24.45 H new ATOM 0 HG1 THR A 6 -11.399 1.267 -2.248 1.00 74.03 H new ATOM 0 HG21 THR A 6 -10.256 1.731 -4.298 1.00 72.10 H new ATOM 0 HG22 THR A 6 -8.679 2.547 -4.181 1.00 72.10 H new ATOM 0 HG23 THR A 6 -8.844 0.853 -3.663 1.00 72.10 H new ATOM 107 N LYS A 7 -8.550 0.316 -0.232 1.00 40.34 N ATOM 108 CA LYS A 7 -8.153 -1.048 0.138 1.00 44.32 C ATOM 109 C LYS A 7 -8.366 -2.029 -1.025 1.00 74.01 C ATOM 110 O LYS A 7 -7.759 -3.102 -1.067 1.00 64.01 O ATOM 111 CB LYS A 7 -8.956 -1.507 1.361 1.00 34.42 C ATOM 112 CG LYS A 7 -10.470 -1.494 1.154 1.00 41.34 C ATOM 113 CD LYS A 7 -11.213 -1.943 2.409 1.00 3.35 C ATOM 114 CE LYS A 7 -10.922 -1.033 3.598 1.00 25.21 C ATOM 115 NZ LYS A 7 -11.454 -1.588 4.872 1.00 70.34 N ATOM 0 H LYS A 7 -9.380 0.657 0.253 1.00 40.34 H new ATOM 0 HA LYS A 7 -7.090 -1.038 0.379 1.00 44.32 H new ATOM 0 HB2 LYS A 7 -8.645 -2.517 1.628 1.00 34.42 H new ATOM 0 HB3 LYS A 7 -8.710 -0.864 2.206 1.00 34.42 H new ATOM 0 HG2 LYS A 7 -10.792 -0.489 0.880 1.00 41.34 H new ATOM 0 HG3 LYS A 7 -10.730 -2.149 0.323 1.00 41.34 H new ATOM 0 HD2 LYS A 7 -12.285 -1.952 2.213 1.00 3.35 H new ATOM 0 HD3 LYS A 7 -10.925 -2.965 2.655 1.00 3.35 H new ATOM 0 HE2 LYS A 7 -9.845 -0.888 3.688 1.00 25.21 H new ATOM 0 HE3 LYS A 7 -11.362 -0.052 3.419 1.00 25.21 H new ATOM 0 HZ1 LYS A 7 -11.078 -1.041 5.673 1.00 70.34 H new ATOM 0 HZ2 LYS A 7 -12.492 -1.529 4.869 1.00 70.34 H new ATOM 0 HZ3 LYS A 7 -11.164 -2.582 4.965 1.00 70.34 H new ATOM 129 N ASP A 8 -9.229 -1.640 -1.962 1.00 23.15 N ATOM 130 CA ASP A 8 -9.599 -2.495 -3.095 1.00 40.32 C ATOM 131 C ASP A 8 -8.509 -2.519 -4.188 1.00 21.33 C ATOM 132 O ASP A 8 -8.319 -3.531 -4.864 1.00 43.43 O ATOM 133 CB ASP A 8 -10.930 -2.001 -3.681 1.00 25.40 C ATOM 134 CG ASP A 8 -11.526 -2.968 -4.688 1.00 12.34 C ATOM 135 OD1 ASP A 8 -12.169 -3.949 -4.264 1.00 72.21 O ATOM 136 OD2 ASP A 8 -11.372 -2.746 -5.906 1.00 45.15 O ATOM 0 H ASP A 8 -9.690 -0.730 -1.960 1.00 23.15 H new ATOM 0 HA ASP A 8 -9.704 -3.517 -2.730 1.00 40.32 H new ATOM 0 HB2 ASP A 8 -11.642 -1.843 -2.871 1.00 25.40 H new ATOM 0 HB3 ASP A 8 -10.774 -1.035 -4.161 1.00 25.40 H new ATOM 141 N MET A 9 -7.786 -1.406 -4.347 1.00 22.22 N ATOM 142 CA MET A 9 -6.770 -1.285 -5.407 1.00 21.14 C ATOM 143 C MET A 9 -5.493 -2.072 -5.060 1.00 74.21 C ATOM 144 O MET A 9 -5.230 -2.370 -3.894 1.00 20.44 O ATOM 145 CB MET A 9 -6.430 0.193 -5.658 1.00 15.42 C ATOM 146 CG MET A 9 -5.739 0.873 -4.485 1.00 52.44 C ATOM 147 SD MET A 9 -5.650 2.667 -4.666 1.00 14.13 S ATOM 148 CE MET A 9 -4.684 2.823 -6.167 1.00 12.05 C ATOM 0 H MET A 9 -7.882 -0.577 -3.760 1.00 22.22 H new ATOM 0 HA MET A 9 -7.190 -1.714 -6.317 1.00 21.14 H new ATOM 0 HB2 MET A 9 -5.788 0.264 -6.536 1.00 15.42 H new ATOM 0 HB3 MET A 9 -7.348 0.733 -5.889 1.00 15.42 H new ATOM 0 HG2 MET A 9 -6.273 0.632 -3.566 1.00 52.44 H new ATOM 0 HG3 MET A 9 -4.730 0.473 -4.382 1.00 52.44 H new ATOM 0 HE1 MET A 9 -4.382 3.862 -6.299 1.00 12.05 H new ATOM 0 HE2 MET A 9 -3.797 2.193 -6.096 1.00 12.05 H new ATOM 0 HE3 MET A 9 -5.285 2.509 -7.021 1.00 12.05 H new ATOM 158 N THR A 10 -4.699 -2.398 -6.079 1.00 41.40 N ATOM 159 CA THR A 10 -3.476 -3.198 -5.894 1.00 42.12 C ATOM 160 C THR A 10 -2.262 -2.333 -5.524 1.00 34.11 C ATOM 161 O THR A 10 -2.241 -1.123 -5.777 1.00 60.51 O ATOM 162 CB THR A 10 -3.126 -3.993 -7.171 1.00 4.44 C ATOM 163 OG1 THR A 10 -2.801 -3.085 -8.235 1.00 24.12 O ATOM 164 CG2 THR A 10 -4.283 -4.893 -7.600 1.00 42.43 C ATOM 0 H THR A 10 -4.876 -2.123 -7.045 1.00 41.40 H new ATOM 0 HA THR A 10 -3.692 -3.881 -5.072 1.00 42.12 H new ATOM 0 HB THR A 10 -2.266 -4.626 -6.950 1.00 4.44 H new ATOM 0 HG1 THR A 10 -2.578 -3.594 -9.042 1.00 24.12 H new ATOM 0 HG21 THR A 10 -4.005 -5.439 -8.502 1.00 42.43 H new ATOM 0 HG22 THR A 10 -4.508 -5.601 -6.802 1.00 42.43 H new ATOM 0 HG23 THR A 10 -5.163 -4.283 -7.803 1.00 42.43 H new ATOM 172 N PHE A 11 -1.244 -2.964 -4.935 1.00 75.24 N ATOM 173 CA PHE A 11 0.007 -2.274 -4.599 1.00 0.34 C ATOM 174 C PHE A 11 0.663 -1.656 -5.845 1.00 12.02 C ATOM 175 O PHE A 11 1.131 -0.516 -5.810 1.00 75.13 O ATOM 176 CB PHE A 11 0.990 -3.241 -3.921 1.00 53.52 C ATOM 177 CG PHE A 11 0.574 -3.675 -2.535 1.00 4.04 C ATOM 178 CD1 PHE A 11 0.923 -2.917 -1.426 1.00 20.14 C ATOM 179 CD2 PHE A 11 -0.156 -4.837 -2.340 1.00 72.14 C ATOM 180 CE1 PHE A 11 0.553 -3.310 -0.154 1.00 60.41 C ATOM 181 CE2 PHE A 11 -0.529 -5.235 -1.070 1.00 23.33 C ATOM 182 CZ PHE A 11 -0.174 -4.469 0.024 1.00 62.13 C ATOM 0 H PHE A 11 -1.260 -3.952 -4.680 1.00 75.24 H new ATOM 0 HA PHE A 11 -0.240 -1.468 -3.908 1.00 0.34 H new ATOM 0 HB2 PHE A 11 1.103 -4.125 -4.548 1.00 53.52 H new ATOM 0 HB3 PHE A 11 1.969 -2.765 -3.862 1.00 53.52 H new ATOM 0 HD1 PHE A 11 1.491 -2.008 -1.559 1.00 20.14 H new ATOM 0 HD2 PHE A 11 -0.437 -5.439 -3.191 1.00 72.14 H new ATOM 0 HE1 PHE A 11 0.833 -2.711 0.700 1.00 60.41 H new ATOM 0 HE2 PHE A 11 -1.097 -6.143 -0.933 1.00 23.33 H new ATOM 0 HZ PHE A 11 -0.465 -4.777 1.017 1.00 62.13 H new ATOM 192 N ALA A 12 0.680 -2.410 -6.947 1.00 70.34 N ATOM 193 CA ALA A 12 1.281 -1.939 -8.205 1.00 33.55 C ATOM 194 C ALA A 12 0.640 -0.629 -8.686 1.00 13.22 C ATOM 195 O ALA A 12 1.330 0.279 -9.156 1.00 52.42 O ATOM 196 CB ALA A 12 1.163 -3.010 -9.286 1.00 54.15 C ATOM 0 H ALA A 12 0.286 -3.349 -6.997 1.00 70.34 H new ATOM 0 HA ALA A 12 2.335 -1.742 -8.010 1.00 33.55 H new ATOM 0 HB1 ALA A 12 1.612 -2.646 -10.210 1.00 54.15 H new ATOM 0 HB2 ALA A 12 1.681 -3.913 -8.962 1.00 54.15 H new ATOM 0 HB3 ALA A 12 0.111 -3.238 -9.459 1.00 54.15 H new ATOM 202 N GLN A 13 -0.683 -0.532 -8.568 1.00 73.00 N ATOM 203 CA GLN A 13 -1.398 0.686 -8.958 1.00 55.15 C ATOM 204 C GLN A 13 -1.078 1.850 -8.005 1.00 63.15 C ATOM 205 O GLN A 13 -0.847 2.976 -8.447 1.00 3.14 O ATOM 206 CB GLN A 13 -2.910 0.428 -9.010 1.00 4.02 C ATOM 207 CG GLN A 13 -3.316 -0.584 -10.078 1.00 34.02 C ATOM 208 CD GLN A 13 -4.820 -0.787 -10.183 1.00 70.24 C ATOM 209 OE1 GLN A 13 -5.295 -1.868 -10.517 1.00 23.12 O ATOM 210 NE2 GLN A 13 -5.584 0.254 -9.915 1.00 41.33 N ATOM 0 H GLN A 13 -1.280 -1.276 -8.208 1.00 73.00 H new ATOM 0 HA GLN A 13 -1.060 0.970 -9.955 1.00 55.15 H new ATOM 0 HB2 GLN A 13 -3.244 0.071 -8.036 1.00 4.02 H new ATOM 0 HB3 GLN A 13 -3.426 1.370 -9.198 1.00 4.02 H new ATOM 0 HG2 GLN A 13 -2.934 -0.254 -11.044 1.00 34.02 H new ATOM 0 HG3 GLN A 13 -2.843 -1.541 -9.859 1.00 34.02 H new ATOM 0 HE21 GLN A 13 -5.160 1.140 -9.640 1.00 41.33 H new ATOM 0 HE22 GLN A 13 -6.599 0.173 -9.983 1.00 41.33 H new ATOM 219 N ALA A 14 -1.047 1.571 -6.700 1.00 1.31 N ATOM 220 CA ALA A 14 -0.723 2.593 -5.694 1.00 5.31 C ATOM 221 C ALA A 14 0.665 3.211 -5.941 1.00 2.11 C ATOM 222 O ALA A 14 0.819 4.437 -5.971 1.00 2.23 O ATOM 223 CB ALA A 14 -0.802 2.000 -4.293 1.00 72.04 C ATOM 0 H ALA A 14 -1.242 0.648 -6.312 1.00 1.31 H new ATOM 0 HA ALA A 14 -1.459 3.392 -5.782 1.00 5.31 H new ATOM 0 HB1 ALA A 14 -0.560 2.768 -3.559 1.00 72.04 H new ATOM 0 HB2 ALA A 14 -1.811 1.629 -4.111 1.00 72.04 H new ATOM 0 HB3 ALA A 14 -0.092 1.178 -4.205 1.00 72.04 H new ATOM 229 N LEU A 15 1.666 2.352 -6.140 1.00 53.00 N ATOM 230 CA LEU A 15 3.043 2.799 -6.408 1.00 61.24 C ATOM 231 C LEU A 15 3.117 3.723 -7.636 1.00 71.12 C ATOM 232 O LEU A 15 3.826 4.728 -7.628 1.00 1.44 O ATOM 233 CB LEU A 15 3.962 1.585 -6.618 1.00 53.10 C ATOM 234 CG LEU A 15 4.110 0.651 -5.403 1.00 11.51 C ATOM 235 CD1 LEU A 15 5.003 -0.542 -5.739 1.00 11.14 C ATOM 236 CD2 LEU A 15 4.658 1.412 -4.198 1.00 15.41 C ATOM 0 H LEU A 15 1.553 1.338 -6.121 1.00 53.00 H new ATOM 0 HA LEU A 15 3.377 3.367 -5.540 1.00 61.24 H new ATOM 0 HB2 LEU A 15 3.581 1.003 -7.458 1.00 53.10 H new ATOM 0 HB3 LEU A 15 4.951 1.944 -6.901 1.00 53.10 H new ATOM 0 HG LEU A 15 3.121 0.273 -5.146 1.00 11.51 H new ATOM 0 HD11 LEU A 15 5.092 -1.187 -4.865 1.00 11.14 H new ATOM 0 HD12 LEU A 15 4.563 -1.105 -6.562 1.00 11.14 H new ATOM 0 HD13 LEU A 15 5.991 -0.186 -6.030 1.00 11.14 H new ATOM 0 HD21 LEU A 15 4.754 0.732 -3.351 1.00 15.41 H new ATOM 0 HD22 LEU A 15 5.636 1.827 -4.443 1.00 15.41 H new ATOM 0 HD23 LEU A 15 3.976 2.221 -3.938 1.00 15.41 H new ATOM 248 N GLN A 16 2.375 3.378 -8.690 1.00 1.31 N ATOM 249 CA GLN A 16 2.369 4.172 -9.929 1.00 61.42 C ATOM 250 C GLN A 16 1.474 5.419 -9.814 1.00 74.42 C ATOM 251 O GLN A 16 1.464 6.269 -10.704 1.00 23.42 O ATOM 252 CB GLN A 16 1.923 3.300 -11.111 1.00 0.13 C ATOM 253 CG GLN A 16 2.841 2.107 -11.372 1.00 55.04 C ATOM 254 CD GLN A 16 4.251 2.515 -11.770 1.00 54.54 C ATOM 255 OE1 GLN A 16 4.561 2.667 -12.949 1.00 2.11 O ATOM 256 NE2 GLN A 16 5.118 2.697 -10.795 1.00 32.00 N ATOM 0 H GLN A 16 1.770 2.557 -8.715 1.00 1.31 H new ATOM 0 HA GLN A 16 3.387 4.521 -10.101 1.00 61.42 H new ATOM 0 HB2 GLN A 16 0.913 2.936 -10.922 1.00 0.13 H new ATOM 0 HB3 GLN A 16 1.877 3.916 -12.009 1.00 0.13 H new ATOM 0 HG2 GLN A 16 2.887 1.489 -10.475 1.00 55.04 H new ATOM 0 HG3 GLN A 16 2.411 1.491 -12.162 1.00 55.04 H new ATOM 0 HE21 GLN A 16 4.831 2.563 -9.825 1.00 32.00 H new ATOM 0 HE22 GLN A 16 6.077 2.972 -11.010 1.00 32.00 H new ATOM 265 N THR A 17 0.717 5.518 -8.720 1.00 10.44 N ATOM 266 CA THR A 17 -0.111 6.706 -8.458 1.00 2.23 C ATOM 267 C THR A 17 0.702 7.796 -7.733 1.00 63.00 C ATOM 268 O THR A 17 0.578 8.983 -8.031 1.00 23.51 O ATOM 269 CB THR A 17 -1.369 6.349 -7.620 1.00 70.42 C ATOM 270 OG1 THR A 17 -2.182 5.395 -8.327 1.00 42.52 O ATOM 271 CG2 THR A 17 -2.207 7.586 -7.315 1.00 72.44 C ATOM 0 H THR A 17 0.657 4.796 -8.002 1.00 10.44 H new ATOM 0 HA THR A 17 -0.437 7.089 -9.425 1.00 2.23 H new ATOM 0 HB THR A 17 -1.024 5.921 -6.679 1.00 70.42 H new ATOM 0 HG1 THR A 17 -1.681 4.561 -8.444 1.00 42.52 H new ATOM 0 HG21 THR A 17 -3.079 7.299 -6.727 1.00 72.44 H new ATOM 0 HG22 THR A 17 -1.608 8.301 -6.751 1.00 72.44 H new ATOM 0 HG23 THR A 17 -2.533 8.044 -8.249 1.00 72.44 H new ATOM 279 N HIS A 18 1.525 7.382 -6.767 1.00 50.52 N ATOM 280 CA HIS A 18 2.451 8.292 -6.072 1.00 51.53 C ATOM 281 C HIS A 18 3.724 7.545 -5.632 1.00 31.25 C ATOM 282 O HIS A 18 3.657 6.646 -4.799 1.00 60.41 O ATOM 283 CB HIS A 18 1.783 8.934 -4.842 1.00 53.14 C ATOM 284 CG HIS A 18 0.845 10.060 -5.164 1.00 0.11 C ATOM 285 ND1 HIS A 18 -0.476 9.869 -5.500 1.00 44.23 N ATOM 286 CD2 HIS A 18 1.042 11.401 -5.190 1.00 65.24 C ATOM 287 CE1 HIS A 18 -1.049 11.033 -5.720 1.00 14.31 C ATOM 288 NE2 HIS A 18 -0.154 11.980 -5.538 1.00 73.21 N ATOM 0 H HIS A 18 1.572 6.416 -6.443 1.00 50.52 H new ATOM 0 HA HIS A 18 2.722 9.080 -6.775 1.00 51.53 H new ATOM 0 HB2 HIS A 18 1.235 8.165 -4.298 1.00 53.14 H new ATOM 0 HB3 HIS A 18 2.560 9.304 -4.173 1.00 53.14 H new ATOM 0 HD2 HIS A 18 1.966 11.917 -4.977 1.00 65.24 H new ATOM 0 HE1 HIS A 18 -2.080 11.185 -6.002 1.00 14.31 H new ATOM 0 HE2 HIS A 18 -0.321 12.981 -5.639 1.00 73.21 H new ATOM 297 N PRO A 19 4.902 7.911 -6.176 1.00 44.11 N ATOM 298 CA PRO A 19 6.182 7.268 -5.806 1.00 61.45 C ATOM 299 C PRO A 19 6.439 7.262 -4.282 1.00 3.03 C ATOM 300 O PRO A 19 7.054 6.334 -3.750 1.00 32.42 O ATOM 301 CB PRO A 19 7.228 8.125 -6.530 1.00 61.40 C ATOM 302 CG PRO A 19 6.492 8.706 -7.691 1.00 64.24 C ATOM 303 CD PRO A 19 5.090 8.959 -7.201 1.00 13.23 C ATOM 0 HA PRO A 19 6.200 6.215 -6.087 1.00 61.45 H new ATOM 0 HB2 PRO A 19 7.622 8.905 -5.879 1.00 61.40 H new ATOM 0 HB3 PRO A 19 8.076 7.524 -6.858 1.00 61.40 H new ATOM 0 HG2 PRO A 19 6.961 9.630 -8.029 1.00 64.24 H new ATOM 0 HG3 PRO A 19 6.493 8.020 -8.538 1.00 64.24 H new ATOM 0 HD2 PRO A 19 4.984 9.959 -6.780 1.00 13.23 H new ATOM 0 HD3 PRO A 19 4.360 8.873 -8.005 1.00 13.23 H new ATOM 311 N GLY A 20 5.956 8.297 -3.587 1.00 21.51 N ATOM 312 CA GLY A 20 6.109 8.377 -2.132 1.00 71.35 C ATOM 313 C GLY A 20 5.455 7.215 -1.384 1.00 4.24 C ATOM 314 O GLY A 20 5.810 6.920 -0.237 1.00 31.31 O ATOM 0 H GLY A 20 5.460 9.084 -4.005 1.00 21.51 H new ATOM 0 HA2 GLY A 20 7.171 8.404 -1.887 1.00 71.35 H new ATOM 0 HA3 GLY A 20 5.677 9.314 -1.780 1.00 71.35 H new ATOM 318 N VAL A 21 4.496 6.555 -2.036 1.00 12.22 N ATOM 319 CA VAL A 21 3.830 5.378 -1.467 1.00 3.14 C ATOM 320 C VAL A 21 4.841 4.265 -1.148 1.00 25.24 C ATOM 321 O VAL A 21 4.709 3.566 -0.145 1.00 20.22 O ATOM 322 CB VAL A 21 2.737 4.831 -2.428 1.00 21.02 C ATOM 323 CG1 VAL A 21 2.127 3.532 -1.901 1.00 22.41 C ATOM 324 CG2 VAL A 21 1.649 5.880 -2.649 1.00 64.42 C ATOM 0 H VAL A 21 4.161 6.816 -2.963 1.00 12.22 H new ATOM 0 HA VAL A 21 3.355 5.696 -0.539 1.00 3.14 H new ATOM 0 HB VAL A 21 3.214 4.610 -3.383 1.00 21.02 H new ATOM 0 HG11 VAL A 21 1.367 3.178 -2.598 1.00 22.41 H new ATOM 0 HG12 VAL A 21 2.907 2.778 -1.802 1.00 22.41 H new ATOM 0 HG13 VAL A 21 1.671 3.713 -0.928 1.00 22.41 H new ATOM 0 HG21 VAL A 21 0.891 5.482 -3.324 1.00 64.42 H new ATOM 0 HG22 VAL A 21 1.188 6.133 -1.694 1.00 64.42 H new ATOM 0 HG23 VAL A 21 2.090 6.775 -3.087 1.00 64.42 H new ATOM 334 N ALA A 22 5.865 4.125 -1.991 1.00 3.15 N ATOM 335 CA ALA A 22 6.918 3.126 -1.775 1.00 70.13 C ATOM 336 C ALA A 22 7.591 3.312 -0.404 1.00 44.44 C ATOM 337 O ALA A 22 7.781 2.349 0.340 1.00 33.33 O ATOM 338 CB ALA A 22 7.957 3.198 -2.890 1.00 74.52 C ATOM 0 H ALA A 22 5.990 4.690 -2.831 1.00 3.15 H new ATOM 0 HA ALA A 22 6.453 2.140 -1.790 1.00 70.13 H new ATOM 0 HB1 ALA A 22 8.731 2.451 -2.715 1.00 74.52 H new ATOM 0 HB2 ALA A 22 7.476 3.004 -3.849 1.00 74.52 H new ATOM 0 HB3 ALA A 22 8.407 4.190 -2.904 1.00 74.52 H new ATOM 344 N GLY A 23 7.933 4.558 -0.075 1.00 40.23 N ATOM 345 CA GLY A 23 8.535 4.858 1.222 1.00 63.24 C ATOM 346 C GLY A 23 7.622 4.506 2.392 1.00 72.20 C ATOM 347 O GLY A 23 8.058 3.897 3.373 1.00 14.24 O ATOM 0 H GLY A 23 7.805 5.367 -0.682 1.00 40.23 H new ATOM 0 HA2 GLY A 23 9.471 4.308 1.319 1.00 63.24 H new ATOM 0 HA3 GLY A 23 8.782 5.919 1.266 1.00 63.24 H new ATOM 351 N VAL A 24 6.350 4.883 2.280 1.00 11.32 N ATOM 352 CA VAL A 24 5.350 4.561 3.304 1.00 4.13 C ATOM 353 C VAL A 24 5.216 3.040 3.488 1.00 52.01 C ATOM 354 O VAL A 24 5.308 2.528 4.605 1.00 65.42 O ATOM 355 CB VAL A 24 3.964 5.165 2.949 1.00 15.43 C ATOM 356 CG1 VAL A 24 2.918 4.832 4.017 1.00 62.13 C ATOM 357 CG2 VAL A 24 4.073 6.677 2.755 1.00 55.22 C ATOM 0 H VAL A 24 5.984 5.413 1.489 1.00 11.32 H new ATOM 0 HA VAL A 24 5.695 5.002 4.239 1.00 4.13 H new ATOM 0 HB VAL A 24 3.635 4.716 2.012 1.00 15.43 H new ATOM 0 HG11 VAL A 24 1.960 5.270 3.737 1.00 62.13 H new ATOM 0 HG12 VAL A 24 2.813 3.750 4.098 1.00 62.13 H new ATOM 0 HG13 VAL A 24 3.236 5.239 4.977 1.00 62.13 H new ATOM 0 HG21 VAL A 24 3.093 7.084 2.507 1.00 55.22 H new ATOM 0 HG22 VAL A 24 4.434 7.137 3.675 1.00 55.22 H new ATOM 0 HG23 VAL A 24 4.770 6.891 1.945 1.00 55.22 H new ATOM 367 N LEU A 25 5.024 2.319 2.383 1.00 21.21 N ATOM 368 CA LEU A 25 4.890 0.859 2.421 1.00 24.54 C ATOM 369 C LEU A 25 6.124 0.189 3.054 1.00 52.53 C ATOM 370 O LEU A 25 5.991 -0.631 3.961 1.00 0.34 O ATOM 371 CB LEU A 25 4.646 0.301 1.009 1.00 23.11 C ATOM 372 CG LEU A 25 3.344 0.768 0.333 1.00 14.31 C ATOM 373 CD1 LEU A 25 3.195 0.130 -1.046 1.00 41.41 C ATOM 374 CD2 LEU A 25 2.129 0.460 1.211 1.00 73.14 C ATOM 0 H LEU A 25 4.957 2.721 1.448 1.00 21.21 H new ATOM 0 HA LEU A 25 4.028 0.627 3.047 1.00 24.54 H new ATOM 0 HB2 LEU A 25 5.487 0.583 0.375 1.00 23.11 H new ATOM 0 HB3 LEU A 25 4.638 -0.788 1.063 1.00 23.11 H new ATOM 0 HG LEU A 25 3.398 1.849 0.205 1.00 14.31 H new ATOM 0 HD11 LEU A 25 2.269 0.473 -1.507 1.00 41.41 H new ATOM 0 HD12 LEU A 25 4.040 0.416 -1.672 1.00 41.41 H new ATOM 0 HD13 LEU A 25 3.170 -0.955 -0.944 1.00 41.41 H new ATOM 0 HD21 LEU A 25 1.223 0.800 0.710 1.00 73.14 H new ATOM 0 HD22 LEU A 25 2.067 -0.615 1.383 1.00 73.14 H new ATOM 0 HD23 LEU A 25 2.231 0.975 2.166 1.00 73.14 H new ATOM 386 N ARG A 26 7.321 0.551 2.592 1.00 43.22 N ATOM 387 CA ARG A 26 8.560 -0.020 3.145 1.00 41.55 C ATOM 388 C ARG A 26 8.698 0.292 4.646 1.00 10.22 C ATOM 389 O ARG A 26 9.154 -0.547 5.426 1.00 44.14 O ATOM 390 CB ARG A 26 9.791 0.483 2.372 1.00 1.12 C ATOM 391 CG ARG A 26 9.792 0.088 0.895 1.00 0.12 C ATOM 392 CD ARG A 26 11.120 0.413 0.213 1.00 14.24 C ATOM 393 NE ARG A 26 12.212 -0.415 0.721 1.00 2.21 N ATOM 394 CZ ARG A 26 13.444 -0.363 0.284 1.00 72.04 C ATOM 395 NH1 ARG A 26 13.782 0.443 -0.671 1.00 25.00 N ATOM 396 NH2 ARG A 26 14.337 -1.136 0.804 1.00 23.25 N ATOM 0 H ARG A 26 7.464 1.230 1.844 1.00 43.22 H new ATOM 0 HA ARG A 26 8.503 -1.102 3.031 1.00 41.55 H new ATOM 0 HB2 ARG A 26 9.838 1.569 2.449 1.00 1.12 H new ATOM 0 HB3 ARG A 26 10.691 0.091 2.845 1.00 1.12 H new ATOM 0 HG2 ARG A 26 9.591 -0.980 0.806 1.00 0.12 H new ATOM 0 HG3 ARG A 26 8.984 0.608 0.381 1.00 0.12 H new ATOM 0 HD2 ARG A 26 11.022 0.264 -0.862 1.00 14.24 H new ATOM 0 HD3 ARG A 26 11.360 1.465 0.368 1.00 14.24 H new ATOM 0 HE ARG A 26 11.999 -1.078 1.466 1.00 2.21 H new ATOM 0 HH11 ARG A 26 13.083 1.052 -1.096 1.00 25.00 H new ATOM 0 HH12 ARG A 26 14.748 0.469 -0.998 1.00 25.00 H new ATOM 0 HH21 ARG A 26 14.080 -1.782 1.551 1.00 23.25 H new ATOM 0 HH22 ARG A 26 15.300 -1.101 0.468 1.00 23.25 H new ATOM 410 N SER A 27 8.287 1.495 5.048 1.00 41.25 N ATOM 411 CA SER A 27 8.268 1.880 6.470 1.00 31.14 C ATOM 412 C SER A 27 7.256 1.030 7.257 1.00 64.51 C ATOM 413 O SER A 27 7.441 0.755 8.444 1.00 3.25 O ATOM 414 CB SER A 27 7.918 3.370 6.624 1.00 40.22 C ATOM 415 OG SER A 27 7.865 3.759 7.991 1.00 31.31 O ATOM 0 H SER A 27 7.962 2.224 4.413 1.00 41.25 H new ATOM 0 HA SER A 27 9.265 1.703 6.874 1.00 31.14 H new ATOM 0 HB2 SER A 27 8.660 3.974 6.102 1.00 40.22 H new ATOM 0 HB3 SER A 27 6.956 3.569 6.151 1.00 40.22 H new ATOM 0 HG SER A 27 7.642 4.711 8.052 1.00 31.31 H new ATOM 421 N TYR A 28 6.184 0.617 6.583 1.00 45.01 N ATOM 422 CA TYR A 28 5.142 -0.224 7.194 1.00 74.51 C ATOM 423 C TYR A 28 5.395 -1.724 6.958 1.00 14.23 C ATOM 424 O TYR A 28 4.470 -2.529 7.046 1.00 61.03 O ATOM 425 CB TYR A 28 3.757 0.166 6.641 1.00 74.03 C ATOM 426 CG TYR A 28 3.189 1.441 7.242 1.00 11.24 C ATOM 427 CD1 TYR A 28 3.911 2.627 7.217 1.00 10.44 C ATOM 428 CD2 TYR A 28 1.933 1.452 7.841 1.00 20.03 C ATOM 429 CE1 TYR A 28 3.401 3.784 7.767 1.00 34.33 C ATOM 430 CE2 TYR A 28 1.416 2.610 8.391 1.00 2.12 C ATOM 431 CZ TYR A 28 2.154 3.774 8.356 1.00 71.44 C ATOM 432 OH TYR A 28 1.646 4.929 8.911 1.00 63.15 O ATOM 0 H TYR A 28 6.009 0.851 5.606 1.00 45.01 H new ATOM 0 HA TYR A 28 5.172 -0.050 8.270 1.00 74.51 H new ATOM 0 HB2 TYR A 28 3.829 0.287 5.560 1.00 74.03 H new ATOM 0 HB3 TYR A 28 3.060 -0.652 6.824 1.00 74.03 H new ATOM 0 HD1 TYR A 28 4.889 2.643 6.759 1.00 10.44 H new ATOM 0 HD2 TYR A 28 1.353 0.542 7.877 1.00 20.03 H new ATOM 0 HE1 TYR A 28 3.977 4.697 7.737 1.00 34.33 H new ATOM 0 HE2 TYR A 28 0.437 2.603 8.847 1.00 2.12 H new ATOM 0 HH TYR A 28 1.999 5.706 8.429 1.00 63.15 H new ATOM 442 N ASN A 29 6.644 -2.094 6.655 1.00 64.12 N ATOM 443 CA ASN A 29 7.027 -3.510 6.467 1.00 3.31 C ATOM 444 C ASN A 29 6.394 -4.116 5.189 1.00 13.52 C ATOM 445 O ASN A 29 6.542 -5.306 4.904 1.00 14.04 O ATOM 446 CB ASN A 29 6.643 -4.328 7.718 1.00 42.21 C ATOM 447 CG ASN A 29 7.083 -5.781 7.648 1.00 55.45 C ATOM 448 OD1 ASN A 29 6.340 -6.648 7.204 1.00 2.11 O ATOM 449 ND2 ASN A 29 8.292 -6.057 8.086 1.00 52.35 N ATOM 0 H ASN A 29 7.413 -1.435 6.533 1.00 64.12 H new ATOM 0 HA ASN A 29 8.108 -3.553 6.334 1.00 3.31 H new ATOM 0 HB2 ASN A 29 7.088 -3.863 8.598 1.00 42.21 H new ATOM 0 HB3 ASN A 29 5.562 -4.290 7.850 1.00 42.21 H new ATOM 0 HD21 ASN A 29 8.636 -7.017 8.062 1.00 52.35 H new ATOM 0 HD22 ASN A 29 8.885 -5.311 8.450 1.00 52.35 H new ATOM 456 N LEU A 30 5.707 -3.287 4.409 1.00 42.54 N ATOM 457 CA LEU A 30 5.067 -3.732 3.164 1.00 61.32 C ATOM 458 C LEU A 30 6.007 -3.584 1.953 1.00 62.13 C ATOM 459 O LEU A 30 5.570 -3.662 0.807 1.00 2.11 O ATOM 460 CB LEU A 30 3.776 -2.933 2.923 1.00 24.14 C ATOM 461 CG LEU A 30 2.688 -3.094 3.998 1.00 61.14 C ATOM 462 CD1 LEU A 30 1.493 -2.193 3.696 1.00 70.13 C ATOM 463 CD2 LEU A 30 2.251 -4.551 4.108 1.00 20.11 C ATOM 0 H LEU A 30 5.576 -2.297 4.614 1.00 42.54 H new ATOM 0 HA LEU A 30 4.830 -4.790 3.274 1.00 61.32 H new ATOM 0 HB2 LEU A 30 4.032 -1.876 2.846 1.00 24.14 H new ATOM 0 HB3 LEU A 30 3.359 -3.231 1.961 1.00 24.14 H new ATOM 0 HG LEU A 30 3.109 -2.791 4.957 1.00 61.14 H new ATOM 0 HD11 LEU A 30 0.735 -2.323 4.469 1.00 70.13 H new ATOM 0 HD12 LEU A 30 1.817 -1.153 3.677 1.00 70.13 H new ATOM 0 HD13 LEU A 30 1.072 -2.460 2.727 1.00 70.13 H new ATOM 0 HD21 LEU A 30 1.481 -4.643 4.874 1.00 20.11 H new ATOM 0 HD22 LEU A 30 1.852 -4.884 3.150 1.00 20.11 H new ATOM 0 HD23 LEU A 30 3.108 -5.168 4.379 1.00 20.11 H new ATOM 475 N GLY A 31 7.298 -3.384 2.208 1.00 4.45 N ATOM 476 CA GLY A 31 8.267 -3.263 1.121 1.00 25.11 C ATOM 477 C GLY A 31 8.489 -4.576 0.377 1.00 51.33 C ATOM 478 O GLY A 31 8.813 -4.585 -0.811 1.00 73.35 O ATOM 0 H GLY A 31 7.694 -3.303 3.145 1.00 4.45 H new ATOM 0 HA2 GLY A 31 7.923 -2.505 0.417 1.00 25.11 H new ATOM 0 HA3 GLY A 31 9.218 -2.915 1.525 1.00 25.11 H new ATOM 482 N CYS A 32 8.287 -5.688 1.081 1.00 72.02 N ATOM 483 CA CYS A 32 8.477 -7.034 0.510 1.00 52.11 C ATOM 484 C CYS A 32 7.477 -7.351 -0.620 1.00 14.33 C ATOM 485 O CYS A 32 7.585 -8.391 -1.272 1.00 35.15 O ATOM 486 CB CYS A 32 8.352 -8.092 1.616 1.00 20.22 C ATOM 487 SG CYS A 32 9.502 -7.864 2.995 1.00 30.33 S ATOM 0 H CYS A 32 7.989 -5.690 2.057 1.00 72.02 H new ATOM 0 HA CYS A 32 9.476 -7.055 0.074 1.00 52.11 H new ATOM 0 HB2 CYS A 32 7.333 -8.079 2.002 1.00 20.22 H new ATOM 0 HB3 CYS A 32 8.516 -9.078 1.180 1.00 20.22 H new ATOM 0 HG CYS A 32 9.317 -8.803 3.875 1.00 30.33 H new ATOM 493 N ILE A 33 6.510 -6.455 -0.857 1.00 11.23 N ATOM 494 CA ILE A 33 5.483 -6.663 -1.894 1.00 42.40 C ATOM 495 C ILE A 33 6.089 -6.954 -3.277 1.00 4.14 C ATOM 496 O ILE A 33 5.490 -7.666 -4.089 1.00 21.25 O ATOM 497 CB ILE A 33 4.536 -5.443 -2.016 1.00 34.23 C ATOM 498 CG1 ILE A 33 5.346 -4.154 -2.264 1.00 44.15 C ATOM 499 CG2 ILE A 33 3.659 -5.319 -0.769 1.00 34.32 C ATOM 500 CD1 ILE A 33 4.493 -2.917 -2.453 1.00 44.31 C ATOM 0 H ILE A 33 6.415 -5.578 -0.346 1.00 11.23 H new ATOM 0 HA ILE A 33 4.917 -7.536 -1.570 1.00 42.40 H new ATOM 0 HB ILE A 33 3.879 -5.594 -2.872 1.00 34.23 H new ATOM 0 HG12 ILE A 33 6.020 -3.993 -1.422 1.00 44.15 H new ATOM 0 HG13 ILE A 33 5.968 -4.292 -3.148 1.00 44.15 H new ATOM 0 HG21 ILE A 33 3.000 -4.457 -0.872 1.00 34.32 H new ATOM 0 HG22 ILE A 33 3.060 -6.222 -0.654 1.00 34.32 H new ATOM 0 HG23 ILE A 33 4.291 -5.190 0.109 1.00 34.32 H new ATOM 0 HD11 ILE A 33 5.137 -2.054 -2.622 1.00 44.31 H new ATOM 0 HD12 ILE A 33 3.837 -3.055 -3.313 1.00 44.31 H new ATOM 0 HD13 ILE A 33 3.890 -2.751 -1.560 1.00 44.31 H new ATOM 512 N GLY A 34 7.265 -6.394 -3.547 1.00 63.23 N ATOM 513 CA GLY A 34 7.939 -6.647 -4.814 1.00 72.44 C ATOM 514 C GLY A 34 8.489 -8.069 -4.918 1.00 55.21 C ATOM 515 O GLY A 34 8.434 -8.691 -5.979 1.00 4.52 O ATOM 0 H GLY A 34 7.765 -5.770 -2.914 1.00 63.23 H new ATOM 0 HA2 GLY A 34 7.241 -6.471 -5.633 1.00 72.44 H new ATOM 0 HA3 GLY A 34 8.757 -5.936 -4.934 1.00 72.44 H new ATOM 519 N CYS A 35 9.005 -8.589 -3.808 1.00 2.01 N ATOM 520 CA CYS A 35 9.587 -9.938 -3.775 1.00 52.44 C ATOM 521 C CYS A 35 8.500 -11.026 -3.747 1.00 23.13 C ATOM 522 O CYS A 35 8.498 -11.938 -4.576 1.00 35.54 O ATOM 523 CB CYS A 35 10.504 -10.083 -2.555 1.00 45.14 C ATOM 524 SG CYS A 35 11.322 -11.690 -2.418 1.00 44.42 S ATOM 0 H CYS A 35 9.034 -8.099 -2.914 1.00 2.01 H new ATOM 0 HA CYS A 35 10.168 -10.072 -4.687 1.00 52.44 H new ATOM 0 HB2 CYS A 35 11.266 -9.304 -2.594 1.00 45.14 H new ATOM 0 HB3 CYS A 35 9.917 -9.910 -1.653 1.00 45.14 H new ATOM 0 HG CYS A 35 12.073 -11.706 -1.357 1.00 44.42 H new ATOM 530 N MET A 36 7.564 -10.914 -2.801 1.00 55.31 N ATOM 531 CA MET A 36 6.475 -11.897 -2.654 1.00 70.22 C ATOM 532 C MET A 36 5.467 -11.836 -3.823 1.00 43.33 C ATOM 533 O MET A 36 4.520 -12.621 -3.879 1.00 61.33 O ATOM 534 CB MET A 36 5.745 -11.684 -1.316 1.00 63.22 C ATOM 535 CG MET A 36 5.045 -10.335 -1.197 1.00 54.23 C ATOM 536 SD MET A 36 4.314 -10.059 0.433 1.00 50.02 S ATOM 537 CE MET A 36 3.132 -11.405 0.521 1.00 5.25 C ATOM 0 H MET A 36 7.534 -10.153 -2.122 1.00 55.31 H new ATOM 0 HA MET A 36 6.930 -12.887 -2.669 1.00 70.22 H new ATOM 0 HB2 MET A 36 5.008 -12.476 -1.186 1.00 63.22 H new ATOM 0 HB3 MET A 36 6.464 -11.781 -0.503 1.00 63.22 H new ATOM 0 HG2 MET A 36 5.761 -9.541 -1.407 1.00 54.23 H new ATOM 0 HG3 MET A 36 4.264 -10.269 -1.955 1.00 54.23 H new ATOM 0 HE1 MET A 36 2.428 -11.219 1.332 1.00 5.25 H new ATOM 0 HE2 MET A 36 2.589 -11.475 -0.422 1.00 5.25 H new ATOM 0 HE3 MET A 36 3.659 -12.341 0.706 1.00 5.25 H new ATOM 547 N GLY A 37 5.675 -10.901 -4.753 1.00 33.50 N ATOM 548 CA GLY A 37 4.788 -10.772 -5.909 1.00 30.42 C ATOM 549 C GLY A 37 3.416 -10.192 -5.565 1.00 5.13 C ATOM 550 O GLY A 37 2.431 -10.448 -6.257 1.00 43.15 O ATOM 0 H GLY A 37 6.442 -10.229 -4.729 1.00 33.50 H new ATOM 0 HA2 GLY A 37 5.266 -10.136 -6.654 1.00 30.42 H new ATOM 0 HA3 GLY A 37 4.655 -11.753 -6.366 1.00 30.42 H new ATOM 554 N ALA A 38 3.358 -9.380 -4.511 1.00 21.33 N ATOM 555 CA ALA A 38 2.093 -8.779 -4.065 1.00 60.21 C ATOM 556 C ALA A 38 1.722 -7.537 -4.893 1.00 53.12 C ATOM 557 O ALA A 38 0.788 -6.812 -4.559 1.00 43.01 O ATOM 558 CB ALA A 38 2.174 -8.425 -2.585 1.00 32.44 C ATOM 0 H ALA A 38 4.168 -9.121 -3.948 1.00 21.33 H new ATOM 0 HA ALA A 38 1.306 -9.517 -4.216 1.00 60.21 H new ATOM 0 HB1 ALA A 38 1.232 -7.980 -2.265 1.00 32.44 H new ATOM 0 HB2 ALA A 38 2.365 -9.328 -2.005 1.00 32.44 H new ATOM 0 HB3 ALA A 38 2.984 -7.713 -2.425 1.00 32.44 H new ATOM 564 N GLN A 39 2.454 -7.300 -5.983 1.00 51.54 N ATOM 565 CA GLN A 39 2.170 -6.172 -6.880 1.00 52.21 C ATOM 566 C GLN A 39 0.734 -6.247 -7.425 1.00 44.13 C ATOM 567 O GLN A 39 0.021 -5.245 -7.482 1.00 62.22 O ATOM 568 CB GLN A 39 3.172 -6.155 -8.048 1.00 11.11 C ATOM 569 CG GLN A 39 4.633 -6.038 -7.616 1.00 12.04 C ATOM 570 CD GLN A 39 4.929 -4.760 -6.846 1.00 1.14 C ATOM 571 OE1 GLN A 39 5.269 -3.732 -7.422 1.00 1.24 O ATOM 572 NE2 GLN A 39 4.808 -4.815 -5.535 1.00 63.04 N ATOM 0 H GLN A 39 3.248 -7.873 -6.268 1.00 51.54 H new ATOM 0 HA GLN A 39 2.272 -5.251 -6.306 1.00 52.21 H new ATOM 0 HB2 GLN A 39 3.049 -7.068 -8.631 1.00 11.11 H new ATOM 0 HB3 GLN A 39 2.931 -5.321 -8.707 1.00 11.11 H new ATOM 0 HG2 GLN A 39 4.892 -6.896 -6.996 1.00 12.04 H new ATOM 0 HG3 GLN A 39 5.271 -6.079 -8.499 1.00 12.04 H new ATOM 0 HE21 GLN A 39 4.523 -5.685 -5.085 1.00 63.04 H new ATOM 0 HE22 GLN A 39 4.999 -3.988 -4.970 1.00 63.04 H new ATOM 581 N ASN A 40 0.312 -7.455 -7.794 1.00 54.11 N ATOM 582 CA ASN A 40 -1.031 -7.687 -8.351 1.00 74.13 C ATOM 583 C ASN A 40 -2.066 -7.944 -7.243 1.00 65.32 C ATOM 584 O ASN A 40 -3.183 -8.388 -7.511 1.00 44.31 O ATOM 585 CB ASN A 40 -0.988 -8.888 -9.306 1.00 10.04 C ATOM 586 CG ASN A 40 0.065 -8.732 -10.388 1.00 23.32 C ATOM 587 OD1 ASN A 40 0.360 -7.628 -10.832 1.00 44.11 O ATOM 588 ND2 ASN A 40 0.653 -9.832 -10.809 1.00 53.43 N ATOM 0 H ASN A 40 0.881 -8.298 -7.719 1.00 54.11 H new ATOM 0 HA ASN A 40 -1.334 -6.790 -8.891 1.00 74.13 H new ATOM 0 HB2 ASN A 40 -0.787 -9.795 -8.736 1.00 10.04 H new ATOM 0 HB3 ASN A 40 -1.966 -9.014 -9.771 1.00 10.04 H new ATOM 0 HD21 ASN A 40 1.377 -9.781 -11.525 1.00 53.43 H new ATOM 0 HD22 ASN A 40 0.384 -10.735 -10.419 1.00 53.43 H new ATOM 595 N GLU A 41 -1.689 -7.659 -6.000 1.00 31.21 N ATOM 596 CA GLU A 41 -2.548 -7.924 -4.840 1.00 53.43 C ATOM 597 C GLU A 41 -3.092 -6.616 -4.235 1.00 12.33 C ATOM 598 O GLU A 41 -2.418 -5.583 -4.261 1.00 43.41 O ATOM 599 CB GLU A 41 -1.748 -8.714 -3.796 1.00 42.53 C ATOM 600 CG GLU A 41 -2.547 -9.119 -2.567 1.00 52.30 C ATOM 601 CD GLU A 41 -1.776 -10.052 -1.644 1.00 31.01 C ATOM 602 OE1 GLU A 41 -1.786 -11.279 -1.891 1.00 53.45 O ATOM 603 OE2 GLU A 41 -1.162 -9.572 -0.672 1.00 62.01 O ATOM 0 H GLU A 41 -0.789 -7.242 -5.765 1.00 31.21 H new ATOM 0 HA GLU A 41 -3.408 -8.511 -5.163 1.00 53.43 H new ATOM 0 HB2 GLU A 41 -1.348 -9.612 -4.266 1.00 42.53 H new ATOM 0 HB3 GLU A 41 -0.896 -8.113 -3.479 1.00 42.53 H new ATOM 0 HG2 GLU A 41 -2.834 -8.224 -2.015 1.00 52.30 H new ATOM 0 HG3 GLU A 41 -3.469 -9.608 -2.883 1.00 52.30 H new ATOM 610 N SER A 42 -4.319 -6.661 -3.706 1.00 41.03 N ATOM 611 CA SER A 42 -4.961 -5.470 -3.118 1.00 3.23 C ATOM 612 C SER A 42 -4.293 -5.049 -1.800 1.00 11.01 C ATOM 613 O SER A 42 -3.789 -5.888 -1.050 1.00 32.42 O ATOM 614 CB SER A 42 -6.458 -5.722 -2.873 1.00 14.55 C ATOM 615 OG SER A 42 -7.145 -6.007 -4.084 1.00 70.13 O ATOM 0 H SER A 42 -4.890 -7.505 -3.671 1.00 41.03 H new ATOM 0 HA SER A 42 -4.841 -4.660 -3.837 1.00 3.23 H new ATOM 0 HB2 SER A 42 -6.579 -6.555 -2.181 1.00 14.55 H new ATOM 0 HB3 SER A 42 -6.902 -4.847 -2.399 1.00 14.55 H new ATOM 0 HG SER A 42 -7.592 -5.196 -4.405 1.00 70.13 H new ATOM 621 N LEU A 43 -4.334 -3.745 -1.511 1.00 34.52 N ATOM 622 CA LEU A 43 -3.680 -3.178 -0.320 1.00 51.01 C ATOM 623 C LEU A 43 -4.101 -3.890 0.980 1.00 74.01 C ATOM 624 O LEU A 43 -3.260 -4.209 1.824 1.00 54.43 O ATOM 625 CB LEU A 43 -3.980 -1.673 -0.207 1.00 41.31 C ATOM 626 CG LEU A 43 -3.465 -0.804 -1.370 1.00 64.44 C ATOM 627 CD1 LEU A 43 -3.791 0.670 -1.132 1.00 51.40 C ATOM 628 CD2 LEU A 43 -1.961 -0.997 -1.560 1.00 34.20 C ATOM 0 H LEU A 43 -4.816 -3.055 -2.088 1.00 34.52 H new ATOM 0 HA LEU A 43 -2.608 -3.332 -0.447 1.00 51.01 H new ATOM 0 HB2 LEU A 43 -5.059 -1.541 -0.128 1.00 41.31 H new ATOM 0 HB3 LEU A 43 -3.544 -1.302 0.721 1.00 41.31 H new ATOM 0 HG LEU A 43 -3.971 -1.122 -2.282 1.00 64.44 H new ATOM 0 HD11 LEU A 43 -3.418 1.264 -1.966 1.00 51.40 H new ATOM 0 HD12 LEU A 43 -4.871 0.795 -1.051 1.00 51.40 H new ATOM 0 HD13 LEU A 43 -3.317 1.003 -0.209 1.00 51.40 H new ATOM 0 HD21 LEU A 43 -1.616 -0.375 -2.386 1.00 34.20 H new ATOM 0 HD22 LEU A 43 -1.439 -0.710 -0.647 1.00 34.20 H new ATOM 0 HD23 LEU A 43 -1.754 -2.044 -1.783 1.00 34.20 H new ATOM 640 N GLU A 44 -5.401 -4.143 1.137 1.00 63.43 N ATOM 641 CA GLU A 44 -5.916 -4.782 2.357 1.00 53.33 C ATOM 642 C GLU A 44 -5.391 -6.221 2.516 1.00 13.40 C ATOM 643 O GLU A 44 -5.106 -6.668 3.631 1.00 42.44 O ATOM 644 CB GLU A 44 -7.454 -4.769 2.367 1.00 1.52 C ATOM 645 CG GLU A 44 -8.063 -5.312 3.657 1.00 44.00 C ATOM 646 CD GLU A 44 -9.574 -5.141 3.724 1.00 71.34 C ATOM 647 OE1 GLU A 44 -10.303 -5.980 3.152 1.00 73.53 O ATOM 648 OE2 GLU A 44 -10.040 -4.172 4.363 1.00 70.00 O ATOM 0 H GLU A 44 -6.114 -3.919 0.443 1.00 63.43 H new ATOM 0 HA GLU A 44 -5.552 -4.203 3.206 1.00 53.33 H new ATOM 0 HB2 GLU A 44 -7.801 -3.747 2.214 1.00 1.52 H new ATOM 0 HB3 GLU A 44 -7.819 -5.359 1.527 1.00 1.52 H new ATOM 0 HG2 GLU A 44 -7.819 -6.370 3.749 1.00 44.00 H new ATOM 0 HG3 GLU A 44 -7.608 -4.805 4.508 1.00 44.00 H new ATOM 655 N GLN A 45 -5.236 -6.928 1.397 1.00 42.12 N ATOM 656 CA GLN A 45 -4.756 -8.316 1.419 1.00 51.24 C ATOM 657 C GLN A 45 -3.315 -8.398 1.954 1.00 43.02 C ATOM 658 O GLN A 45 -3.017 -9.191 2.854 1.00 75.43 O ATOM 659 CB GLN A 45 -4.839 -8.928 0.013 1.00 52.21 C ATOM 660 CG GLN A 45 -6.252 -8.961 -0.564 1.00 72.12 C ATOM 661 CD GLN A 45 -6.314 -9.557 -1.964 1.00 24.00 C ATOM 662 OE1 GLN A 45 -5.518 -10.415 -2.330 1.00 4.23 O ATOM 663 NE2 GLN A 45 -7.260 -9.104 -2.762 1.00 52.32 N ATOM 0 H GLN A 45 -5.434 -6.567 0.464 1.00 42.12 H new ATOM 0 HA GLN A 45 -5.397 -8.885 2.092 1.00 51.24 H new ATOM 0 HB2 GLN A 45 -4.196 -8.360 -0.659 1.00 52.21 H new ATOM 0 HB3 GLN A 45 -4.447 -9.944 0.046 1.00 52.21 H new ATOM 0 HG2 GLN A 45 -6.895 -9.540 0.099 1.00 72.12 H new ATOM 0 HG3 GLN A 45 -6.651 -7.947 -0.590 1.00 72.12 H new ATOM 0 HE21 GLN A 45 -7.908 -8.390 -2.430 1.00 52.32 H new ATOM 0 HE22 GLN A 45 -7.344 -9.468 -3.711 1.00 52.32 H new ATOM 672 N GLY A 46 -2.431 -7.567 1.405 1.00 51.42 N ATOM 673 CA GLY A 46 -1.055 -7.505 1.890 1.00 71.41 C ATOM 674 C GLY A 46 -0.952 -6.979 3.320 1.00 35.30 C ATOM 675 O GLY A 46 -0.099 -7.418 4.097 1.00 44.35 O ATOM 0 H GLY A 46 -2.640 -6.934 0.633 1.00 51.42 H new ATOM 0 HA2 GLY A 46 -0.613 -8.500 1.842 1.00 71.41 H new ATOM 0 HA3 GLY A 46 -0.471 -6.864 1.230 1.00 71.41 H new ATOM 679 N ALA A 47 -1.834 -6.040 3.669 1.00 64.50 N ATOM 680 CA ALA A 47 -1.882 -5.471 5.021 1.00 62.21 C ATOM 681 C ALA A 47 -2.108 -6.558 6.085 1.00 72.41 C ATOM 682 O ALA A 47 -1.281 -6.746 6.978 1.00 22.11 O ATOM 683 CB ALA A 47 -2.973 -4.409 5.107 1.00 24.11 C ATOM 0 H ALA A 47 -2.530 -5.654 3.030 1.00 64.50 H new ATOM 0 HA ALA A 47 -0.916 -5.008 5.222 1.00 62.21 H new ATOM 0 HB1 ALA A 47 -2.999 -3.994 6.115 1.00 24.11 H new ATOM 0 HB2 ALA A 47 -2.763 -3.613 4.392 1.00 24.11 H new ATOM 0 HB3 ALA A 47 -3.938 -4.859 4.875 1.00 24.11 H new ATOM 689 N ASN A 48 -3.223 -7.284 5.978 1.00 11.12 N ATOM 690 CA ASN A 48 -3.529 -8.366 6.926 1.00 44.43 C ATOM 691 C ASN A 48 -2.442 -9.455 6.910 1.00 63.01 C ATOM 692 O ASN A 48 -2.128 -10.047 7.946 1.00 33.10 O ATOM 693 CB ASN A 48 -4.901 -8.985 6.634 1.00 40.54 C ATOM 694 CG ASN A 48 -6.043 -8.023 6.917 1.00 0.33 C ATOM 695 OD1 ASN A 48 -6.509 -7.907 8.047 1.00 3.44 O ATOM 696 ND2 ASN A 48 -6.513 -7.337 5.897 1.00 3.10 N ATOM 0 H ASN A 48 -3.926 -7.147 5.252 1.00 11.12 H new ATOM 0 HA ASN A 48 -3.552 -7.923 7.922 1.00 44.43 H new ATOM 0 HB2 ASN A 48 -4.942 -9.296 5.590 1.00 40.54 H new ATOM 0 HB3 ASN A 48 -5.028 -9.883 7.239 1.00 40.54 H new ATOM 0 HD21 ASN A 48 -7.286 -6.686 6.033 1.00 3.10 H new ATOM 0 HD22 ASN A 48 -6.104 -7.456 4.970 1.00 3.10 H new ATOM 703 N ALA A 49 -1.859 -9.707 5.738 1.00 74.10 N ATOM 704 CA ALA A 49 -0.749 -10.662 5.611 1.00 51.45 C ATOM 705 C ALA A 49 0.451 -10.257 6.484 1.00 2.25 C ATOM 706 O ALA A 49 1.184 -11.109 6.990 1.00 2.32 O ATOM 707 CB ALA A 49 -0.318 -10.776 4.156 1.00 75.30 C ATOM 0 H ALA A 49 -2.134 -9.265 4.861 1.00 74.10 H new ATOM 0 HA ALA A 49 -1.105 -11.631 5.960 1.00 51.45 H new ATOM 0 HB1 ALA A 49 0.505 -11.486 4.075 1.00 75.30 H new ATOM 0 HB2 ALA A 49 -1.158 -11.123 3.554 1.00 75.30 H new ATOM 0 HB3 ALA A 49 0.008 -9.800 3.796 1.00 75.30 H new ATOM 713 N HIS A 50 0.650 -8.949 6.647 1.00 62.00 N ATOM 714 CA HIS A 50 1.732 -8.419 7.490 1.00 30.31 C ATOM 715 C HIS A 50 1.202 -7.970 8.871 1.00 11.52 C ATOM 716 O HIS A 50 1.909 -7.317 9.639 1.00 44.31 O ATOM 717 CB HIS A 50 2.432 -7.249 6.776 1.00 53.20 C ATOM 718 CG HIS A 50 3.182 -7.652 5.534 1.00 5.11 C ATOM 719 ND1 HIS A 50 4.471 -7.246 5.264 1.00 60.44 N ATOM 720 CD2 HIS A 50 2.810 -8.413 4.474 1.00 44.03 C ATOM 721 CE1 HIS A 50 4.856 -7.736 4.104 1.00 51.25 C ATOM 722 NE2 HIS A 50 3.871 -8.450 3.600 1.00 61.50 N ATOM 0 H HIS A 50 0.075 -8.231 6.206 1.00 62.00 H new ATOM 0 HA HIS A 50 2.454 -9.218 7.657 1.00 30.31 H new ATOM 0 HB2 HIS A 50 1.686 -6.500 6.511 1.00 53.20 H new ATOM 0 HB3 HIS A 50 3.126 -6.776 7.470 1.00 53.20 H new ATOM 0 HD1 HIS A 50 5.040 -6.656 5.871 1.00 60.44 H new ATOM 0 HD2 HIS A 50 1.855 -8.900 4.341 1.00 44.03 H new ATOM 0 HE1 HIS A 50 5.820 -7.578 3.643 1.00 51.25 H new ATOM 731 N GLY A 51 -0.047 -8.331 9.173 1.00 23.15 N ATOM 732 CA GLY A 51 -0.641 -8.026 10.476 1.00 4.03 C ATOM 733 C GLY A 51 -0.895 -6.539 10.717 1.00 61.15 C ATOM 734 O GLY A 51 -0.739 -6.047 11.838 1.00 1.41 O ATOM 0 H GLY A 51 -0.665 -8.833 8.535 1.00 23.15 H new ATOM 0 HA2 GLY A 51 -1.585 -8.564 10.567 1.00 4.03 H new ATOM 0 HA3 GLY A 51 0.017 -8.402 11.259 1.00 4.03 H new ATOM 738 N LEU A 52 -1.296 -5.823 9.673 1.00 13.43 N ATOM 739 CA LEU A 52 -1.580 -4.387 9.774 1.00 3.32 C ATOM 740 C LEU A 52 -3.032 -4.077 9.386 1.00 73.02 C ATOM 741 O LEU A 52 -3.703 -4.885 8.738 1.00 24.11 O ATOM 742 CB LEU A 52 -0.627 -3.596 8.865 1.00 41.45 C ATOM 743 CG LEU A 52 0.869 -3.748 9.180 1.00 21.44 C ATOM 744 CD1 LEU A 52 1.706 -2.969 8.174 1.00 72.31 C ATOM 745 CD2 LEU A 52 1.171 -3.285 10.604 1.00 11.11 C ATOM 0 H LEU A 52 -1.434 -6.211 8.740 1.00 13.43 H new ATOM 0 HA LEU A 52 -1.430 -4.090 10.812 1.00 3.32 H new ATOM 0 HB2 LEU A 52 -0.796 -3.906 7.834 1.00 41.45 H new ATOM 0 HB3 LEU A 52 -0.888 -2.539 8.927 1.00 41.45 H new ATOM 0 HG LEU A 52 1.131 -4.803 9.103 1.00 21.44 H new ATOM 0 HD11 LEU A 52 2.763 -3.087 8.411 1.00 72.31 H new ATOM 0 HD12 LEU A 52 1.515 -3.348 7.170 1.00 72.31 H new ATOM 0 HD13 LEU A 52 1.440 -1.913 8.219 1.00 72.31 H new ATOM 0 HD21 LEU A 52 2.236 -3.401 10.806 1.00 11.11 H new ATOM 0 HD22 LEU A 52 0.893 -2.237 10.712 1.00 11.11 H new ATOM 0 HD23 LEU A 52 0.600 -3.886 11.311 1.00 11.11 H new ATOM 757 N ASN A 53 -3.520 -2.908 9.789 1.00 21.20 N ATOM 758 CA ASN A 53 -4.858 -2.458 9.399 1.00 1.31 C ATOM 759 C ASN A 53 -4.763 -1.489 8.213 1.00 60.51 C ATOM 760 O ASN A 53 -4.085 -0.462 8.286 1.00 3.35 O ATOM 761 CB ASN A 53 -5.568 -1.786 10.582 1.00 54.22 C ATOM 762 CG ASN A 53 -7.045 -1.541 10.321 1.00 44.44 C ATOM 763 OD1 ASN A 53 -7.477 -1.407 9.182 1.00 23.30 O ATOM 764 ND2 ASN A 53 -7.831 -1.471 11.375 1.00 13.44 N ATOM 0 H ASN A 53 -3.012 -2.254 10.385 1.00 21.20 H new ATOM 0 HA ASN A 53 -5.443 -3.327 9.098 1.00 1.31 H new ATOM 0 HB2 ASN A 53 -5.459 -2.412 11.468 1.00 54.22 H new ATOM 0 HB3 ASN A 53 -5.080 -0.836 10.801 1.00 54.22 H new ATOM 0 HD21 ASN A 53 -8.830 -1.301 11.256 1.00 13.44 H new ATOM 0 HD22 ASN A 53 -7.441 -1.587 12.310 1.00 13.44 H new ATOM 771 N VAL A 54 -5.458 -1.815 7.129 1.00 55.22 N ATOM 772 CA VAL A 54 -5.397 -1.020 5.902 1.00 12.33 C ATOM 773 C VAL A 54 -5.886 0.424 6.127 1.00 10.12 C ATOM 774 O VAL A 54 -5.478 1.339 5.414 1.00 44.44 O ATOM 775 CB VAL A 54 -6.224 -1.680 4.770 1.00 72.23 C ATOM 776 CG1 VAL A 54 -7.711 -1.685 5.113 1.00 54.15 C ATOM 777 CG2 VAL A 54 -5.961 -0.992 3.429 1.00 1.54 C ATOM 0 H VAL A 54 -6.073 -2.627 7.072 1.00 55.22 H new ATOM 0 HA VAL A 54 -4.349 -0.982 5.604 1.00 12.33 H new ATOM 0 HB VAL A 54 -5.904 -2.718 4.676 1.00 72.23 H new ATOM 0 HG11 VAL A 54 -8.270 -2.153 4.303 1.00 54.15 H new ATOM 0 HG12 VAL A 54 -7.870 -2.245 6.035 1.00 54.15 H new ATOM 0 HG13 VAL A 54 -8.057 -0.660 5.247 1.00 54.15 H new ATOM 0 HG21 VAL A 54 -6.553 -1.474 2.651 1.00 1.54 H new ATOM 0 HG22 VAL A 54 -6.240 0.059 3.499 1.00 1.54 H new ATOM 0 HG23 VAL A 54 -4.903 -1.071 3.181 1.00 1.54 H new ATOM 787 N GLU A 55 -6.747 0.622 7.129 1.00 2.41 N ATOM 788 CA GLU A 55 -7.280 1.956 7.445 1.00 32.13 C ATOM 789 C GLU A 55 -6.154 2.971 7.712 1.00 43.44 C ATOM 790 O GLU A 55 -6.118 4.051 7.113 1.00 64.42 O ATOM 791 CB GLU A 55 -8.210 1.886 8.667 1.00 23.34 C ATOM 792 CG GLU A 55 -9.406 0.955 8.494 1.00 73.43 C ATOM 793 CD GLU A 55 -10.260 1.294 7.284 1.00 64.30 C ATOM 794 OE1 GLU A 55 -10.823 2.411 7.240 1.00 63.25 O ATOM 795 OE2 GLU A 55 -10.388 0.439 6.382 1.00 33.35 O ATOM 0 H GLU A 55 -7.091 -0.122 7.736 1.00 2.41 H new ATOM 0 HA GLU A 55 -7.844 2.294 6.576 1.00 32.13 H new ATOM 0 HB2 GLU A 55 -7.631 1.558 9.531 1.00 23.34 H new ATOM 0 HB3 GLU A 55 -8.574 2.889 8.889 1.00 23.34 H new ATOM 0 HG2 GLU A 55 -9.049 -0.071 8.402 1.00 73.43 H new ATOM 0 HG3 GLU A 55 -10.024 0.999 9.391 1.00 73.43 H new ATOM 802 N ASP A 56 -5.234 2.611 8.608 1.00 25.43 N ATOM 803 CA ASP A 56 -4.102 3.480 8.956 1.00 72.02 C ATOM 804 C ASP A 56 -3.191 3.719 7.738 1.00 71.12 C ATOM 805 O ASP A 56 -2.635 4.806 7.561 1.00 55.40 O ATOM 806 CB ASP A 56 -3.302 2.860 10.109 1.00 72.35 C ATOM 807 CG ASP A 56 -2.157 3.750 10.562 1.00 62.42 C ATOM 808 OD1 ASP A 56 -2.426 4.820 11.139 1.00 53.10 O ATOM 809 OD2 ASP A 56 -0.983 3.388 10.344 1.00 42.03 O ATOM 0 H ASP A 56 -5.248 1.722 9.108 1.00 25.43 H new ATOM 0 HA ASP A 56 -4.495 4.446 9.274 1.00 72.02 H new ATOM 0 HB2 ASP A 56 -3.968 2.673 10.951 1.00 72.35 H new ATOM 0 HB3 ASP A 56 -2.906 1.894 9.795 1.00 72.35 H new ATOM 814 N ILE A 57 -3.056 2.695 6.898 1.00 72.32 N ATOM 815 CA ILE A 57 -2.252 2.794 5.676 1.00 42.34 C ATOM 816 C ILE A 57 -2.869 3.807 4.693 1.00 13.41 C ATOM 817 O ILE A 57 -2.199 4.735 4.233 1.00 50.14 O ATOM 818 CB ILE A 57 -2.119 1.411 4.984 1.00 52.34 C ATOM 819 CG1 ILE A 57 -1.555 0.377 5.975 1.00 62.34 C ATOM 820 CG2 ILE A 57 -1.232 1.514 3.742 1.00 75.10 C ATOM 821 CD1 ILE A 57 -1.460 -1.026 5.412 1.00 62.13 C ATOM 0 H ILE A 57 -3.493 1.784 7.039 1.00 72.32 H new ATOM 0 HA ILE A 57 -1.259 3.140 5.964 1.00 42.34 H new ATOM 0 HB ILE A 57 -3.108 1.082 4.665 1.00 52.34 H new ATOM 0 HG12 ILE A 57 -0.563 0.698 6.294 1.00 62.34 H new ATOM 0 HG13 ILE A 57 -2.185 0.359 6.864 1.00 62.34 H new ATOM 0 HG21 ILE A 57 -1.151 0.535 3.271 1.00 75.10 H new ATOM 0 HG22 ILE A 57 -1.672 2.220 3.038 1.00 75.10 H new ATOM 0 HG23 ILE A 57 -0.240 1.861 4.031 1.00 75.10 H new ATOM 0 HD11 ILE A 57 -1.054 -1.696 6.170 1.00 62.13 H new ATOM 0 HD12 ILE A 57 -2.453 -1.369 5.119 1.00 62.13 H new ATOM 0 HD13 ILE A 57 -0.805 -1.025 4.541 1.00 62.13 H new ATOM 833 N LEU A 58 -4.158 3.631 4.396 1.00 30.44 N ATOM 834 CA LEU A 58 -4.887 4.540 3.500 1.00 61.54 C ATOM 835 C LEU A 58 -4.835 5.985 4.017 1.00 50.43 C ATOM 836 O LEU A 58 -4.753 6.934 3.236 1.00 73.43 O ATOM 837 CB LEU A 58 -6.350 4.097 3.356 1.00 50.24 C ATOM 838 CG LEU A 58 -6.562 2.680 2.795 1.00 43.33 C ATOM 839 CD1 LEU A 58 -8.053 2.367 2.669 1.00 52.13 C ATOM 840 CD2 LEU A 58 -5.852 2.516 1.452 1.00 33.40 C ATOM 0 H LEU A 58 -4.723 2.865 4.763 1.00 30.44 H new ATOM 0 HA LEU A 58 -4.403 4.501 2.524 1.00 61.54 H new ATOM 0 HB2 LEU A 58 -6.827 4.157 4.334 1.00 50.24 H new ATOM 0 HB3 LEU A 58 -6.864 4.806 2.707 1.00 50.24 H new ATOM 0 HG LEU A 58 -6.125 1.967 3.494 1.00 43.33 H new ATOM 0 HD11 LEU A 58 -8.181 1.361 2.271 1.00 52.13 H new ATOM 0 HD12 LEU A 58 -8.522 2.431 3.651 1.00 52.13 H new ATOM 0 HD13 LEU A 58 -8.520 3.086 1.996 1.00 52.13 H new ATOM 0 HD21 LEU A 58 -6.016 1.507 1.075 1.00 33.40 H new ATOM 0 HD22 LEU A 58 -6.250 3.239 0.740 1.00 33.40 H new ATOM 0 HD23 LEU A 58 -4.783 2.686 1.582 1.00 33.40 H new ATOM 852 N ARG A 59 -4.891 6.136 5.338 1.00 11.23 N ATOM 853 CA ARG A 59 -4.777 7.449 5.982 1.00 25.24 C ATOM 854 C ARG A 59 -3.526 8.207 5.502 1.00 55.33 C ATOM 855 O ARG A 59 -3.619 9.327 4.989 1.00 65.22 O ATOM 856 CB ARG A 59 -4.711 7.274 7.509 1.00 64.02 C ATOM 857 CG ARG A 59 -4.328 8.546 8.269 1.00 0.44 C ATOM 858 CD ARG A 59 -3.902 8.249 9.706 1.00 74.21 C ATOM 859 NE ARG A 59 -2.835 7.248 9.764 1.00 51.41 N ATOM 860 CZ ARG A 59 -1.595 7.454 9.400 1.00 60.32 C ATOM 861 NH1 ARG A 59 -1.207 8.617 8.977 1.00 71.44 N ATOM 862 NH2 ARG A 59 -0.741 6.487 9.470 1.00 34.04 N ATOM 0 H ARG A 59 -5.015 5.362 5.990 1.00 11.23 H new ATOM 0 HA ARG A 59 -5.656 8.033 5.709 1.00 25.24 H new ATOM 0 HB2 ARG A 59 -5.681 6.929 7.866 1.00 64.02 H new ATOM 0 HB3 ARG A 59 -3.988 6.492 7.743 1.00 64.02 H new ATOM 0 HG2 ARG A 59 -3.514 9.049 7.747 1.00 0.44 H new ATOM 0 HG3 ARG A 59 -5.175 9.232 8.277 1.00 0.44 H new ATOM 0 HD2 ARG A 59 -3.563 9.169 10.181 1.00 74.21 H new ATOM 0 HD3 ARG A 59 -4.763 7.895 10.274 1.00 74.21 H new ATOM 0 HE ARG A 59 -3.076 6.321 10.114 1.00 51.41 H new ATOM 0 HH11 ARG A 59 -1.872 9.388 8.924 1.00 71.44 H new ATOM 0 HH12 ARG A 59 -0.237 8.760 8.697 1.00 71.44 H new ATOM 0 HH21 ARG A 59 -1.035 5.570 9.807 1.00 34.04 H new ATOM 0 HH22 ARG A 59 0.227 6.640 9.188 1.00 34.04 H new ATOM 876 N ASP A 60 -2.359 7.585 5.668 1.00 53.22 N ATOM 877 CA ASP A 60 -1.088 8.234 5.346 1.00 63.13 C ATOM 878 C ASP A 60 -0.873 8.340 3.822 1.00 62.14 C ATOM 879 O ASP A 60 -0.331 9.332 3.328 1.00 44.05 O ATOM 880 CB ASP A 60 0.069 7.476 6.015 1.00 73.14 C ATOM 881 CG ASP A 60 1.209 8.400 6.410 1.00 25.13 C ATOM 882 OD1 ASP A 60 1.129 9.006 7.505 1.00 0.21 O ATOM 883 OD2 ASP A 60 2.176 8.534 5.637 1.00 61.03 O ATOM 0 H ASP A 60 -2.267 6.633 6.023 1.00 53.22 H new ATOM 0 HA ASP A 60 -1.116 9.252 5.736 1.00 63.13 H new ATOM 0 HB2 ASP A 60 -0.301 6.960 6.901 1.00 73.14 H new ATOM 0 HB3 ASP A 60 0.443 6.712 5.333 1.00 73.14 H new ATOM 888 N LEU A 61 -1.312 7.317 3.082 1.00 24.25 N ATOM 889 CA LEU A 61 -1.205 7.317 1.614 1.00 43.24 C ATOM 890 C LEU A 61 -2.027 8.455 0.985 1.00 51.04 C ATOM 891 O LEU A 61 -1.540 9.188 0.124 1.00 71.55 O ATOM 892 CB LEU A 61 -1.663 5.971 1.031 1.00 4.30 C ATOM 893 CG LEU A 61 -0.806 4.752 1.412 1.00 73.10 C ATOM 894 CD1 LEU A 61 -1.315 3.497 0.704 1.00 71.04 C ATOM 895 CD2 LEU A 61 0.664 5.004 1.086 1.00 0.30 C ATOM 0 H LEU A 61 -1.744 6.479 3.471 1.00 24.25 H new ATOM 0 HA LEU A 61 -0.154 7.475 1.371 1.00 43.24 H new ATOM 0 HB2 LEU A 61 -2.688 5.786 1.353 1.00 4.30 H new ATOM 0 HB3 LEU A 61 -1.681 6.054 -0.056 1.00 4.30 H new ATOM 0 HG LEU A 61 -0.890 4.593 2.487 1.00 73.10 H new ATOM 0 HD11 LEU A 61 -0.697 2.645 0.985 1.00 71.04 H new ATOM 0 HD12 LEU A 61 -2.348 3.308 0.996 1.00 71.04 H new ATOM 0 HD13 LEU A 61 -1.264 3.642 -0.375 1.00 71.04 H new ATOM 0 HD21 LEU A 61 1.253 4.130 1.363 1.00 0.30 H new ATOM 0 HD22 LEU A 61 0.773 5.191 0.018 1.00 0.30 H new ATOM 0 HD23 LEU A 61 1.017 5.871 1.644 1.00 0.30 H new ATOM 907 N ASN A 62 -3.279 8.592 1.413 1.00 14.32 N ATOM 908 CA ASN A 62 -4.150 9.674 0.930 1.00 43.21 C ATOM 909 C ASN A 62 -3.579 11.055 1.291 1.00 40.41 C ATOM 910 O ASN A 62 -3.788 12.036 0.574 1.00 53.15 O ATOM 911 CB ASN A 62 -5.567 9.510 1.496 1.00 22.11 C ATOM 912 CG ASN A 62 -6.316 8.353 0.854 1.00 42.31 C ATOM 913 OD1 ASN A 62 -6.193 8.102 -0.339 1.00 21.13 O ATOM 914 ND2 ASN A 62 -7.086 7.629 1.641 1.00 42.20 N ATOM 0 H ASN A 62 -3.718 7.971 2.093 1.00 14.32 H new ATOM 0 HA ASN A 62 -4.197 9.609 -0.157 1.00 43.21 H new ATOM 0 HB2 ASN A 62 -5.509 9.349 2.573 1.00 22.11 H new ATOM 0 HB3 ASN A 62 -6.127 10.432 1.341 1.00 22.11 H new ATOM 0 HD21 ASN A 62 -7.600 6.834 1.261 1.00 42.20 H new ATOM 0 HD22 ASN A 62 -7.168 7.863 2.630 1.00 42.20 H new ATOM 921 N ALA A 63 -2.843 11.119 2.398 1.00 23.15 N ATOM 922 CA ALA A 63 -2.149 12.349 2.795 1.00 10.24 C ATOM 923 C ALA A 63 -1.080 12.743 1.759 1.00 72.40 C ATOM 924 O ALA A 63 -0.778 13.926 1.582 1.00 54.04 O ATOM 925 CB ALA A 63 -1.530 12.177 4.177 1.00 62.15 C ATOM 0 H ALA A 63 -2.710 10.336 3.038 1.00 23.15 H new ATOM 0 HA ALA A 63 -2.879 13.158 2.838 1.00 10.24 H new ATOM 0 HB1 ALA A 63 -1.017 13.095 4.463 1.00 62.15 H new ATOM 0 HB2 ALA A 63 -2.314 11.958 4.902 1.00 62.15 H new ATOM 0 HB3 ALA A 63 -0.816 11.354 4.156 1.00 62.15 H new ATOM 931 N LEU A 64 -0.514 11.739 1.077 1.00 2.21 N ATOM 932 CA LEU A 64 0.438 11.977 -0.019 1.00 60.51 C ATOM 933 C LEU A 64 -0.259 12.629 -1.224 1.00 22.12 C ATOM 934 O LEU A 64 0.378 13.298 -2.035 1.00 61.31 O ATOM 935 CB LEU A 64 1.087 10.657 -0.470 1.00 34.34 C ATOM 936 CG LEU A 64 1.870 9.892 0.607 1.00 0.14 C ATOM 937 CD1 LEU A 64 2.339 8.543 0.064 1.00 70.33 C ATOM 938 CD2 LEU A 64 3.054 10.720 1.105 1.00 23.33 C ATOM 0 H LEU A 64 -0.698 10.753 1.264 1.00 2.21 H new ATOM 0 HA LEU A 64 1.207 12.652 0.357 1.00 60.51 H new ATOM 0 HB2 LEU A 64 0.305 10.003 -0.856 1.00 34.34 H new ATOM 0 HB3 LEU A 64 1.762 10.871 -1.299 1.00 34.34 H new ATOM 0 HG LEU A 64 1.208 9.710 1.453 1.00 0.14 H new ATOM 0 HD11 LEU A 64 2.893 8.012 0.838 1.00 70.33 H new ATOM 0 HD12 LEU A 64 1.474 7.951 -0.235 1.00 70.33 H new ATOM 0 HD13 LEU A 64 2.985 8.703 -0.799 1.00 70.33 H new ATOM 0 HD21 LEU A 64 3.595 10.159 1.867 1.00 23.33 H new ATOM 0 HD22 LEU A 64 3.722 10.937 0.272 1.00 23.33 H new ATOM 0 HD23 LEU A 64 2.690 11.655 1.532 1.00 23.33 H new ATOM 950 N ALA A 65 -1.567 12.402 -1.347 1.00 0.42 N ATOM 951 CA ALA A 65 -2.361 12.995 -2.428 1.00 64.02 C ATOM 952 C ALA A 65 -2.726 14.456 -2.120 1.00 4.00 C ATOM 953 O ALA A 65 -2.710 15.315 -3.006 1.00 25.43 O ATOM 954 CB ALA A 65 -3.621 12.168 -2.671 1.00 45.01 C ATOM 0 H ALA A 65 -2.102 11.811 -0.711 1.00 0.42 H new ATOM 0 HA ALA A 65 -1.754 12.990 -3.334 1.00 64.02 H new ATOM 0 HB1 ALA A 65 -4.202 12.618 -3.476 1.00 45.01 H new ATOM 0 HB2 ALA A 65 -3.341 11.152 -2.950 1.00 45.01 H new ATOM 0 HB3 ALA A 65 -4.220 12.142 -1.761 1.00 45.01 H new