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 42 SER OG : rot 180:sc= -0.814 USER MOD Set 1.2: A 45 GLN : amide:sc= -0.236 K(o=-1,f=-2.1) USER MOD Set 2.1: A 10 THR OG1 : rot 180:sc= -1.88! USER MOD Set 2.2: A 13 GLN : amide:sc= -0.888 K(o=-2.8,f=-1.9) USER MOD Single : A 6 THR OG1 : rot 180:sc= -0.121 USER MOD Single : A 7 LYS NZ :NH3+ 179:sc= 2.23 (180deg=2.23) USER MOD Single : A 9 MET CE :methyl -167:sc= -0.0497 (180deg=-0.403) USER MOD Single : A 16 GLN : amide:sc= -0.0887 X(o=-0.089,f=-0.074) USER MOD Single : A 17 THR OG1 : rot 65:sc= 0.779 USER MOD Single : A 18 HIS : no HE2:sc= -0.704 K(o=-0.7,f=-2.8!) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot -172:sc= 1.72 USER MOD Single : A 29 ASN : amide:sc= -0.452 K(o=-0.45,f=-2.4!) USER MOD Single : A 32 CYS SG : rot -52:sc= -4.61! USER MOD Single : A 35 CYS SG : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl -157:sc= -0.135 (180deg=-0.819) USER MOD Single : A 39 GLN : amide:sc= -1.71! K(o=-1.7!,f=-0.18) USER MOD Single : A 40 ASN : amide:sc= 0 X(o=0,f=-0.43) USER MOD Single : A 48 ASN : amide:sc= -1.91! X(o=-1.9!,f=-1.7) USER MOD Single : A 50 HIS : no HD1:sc=-0.00751 K(o=1.2,f=-11!) USER MOD Single : A 53 ASN : amide:sc= -1.48 K(o=-1.5,f=-14!) USER MOD Single : A 62 ASN : amide:sc= 1.49 K(o=1.5,f=-0.23) USER MOD ----------------------------------------------------------------- ATOM 73 N PHE A 5 -6.430 6.239 -3.270 1.00 34.10 N ATOM 74 CA PHE A 5 -5.702 5.229 -2.506 1.00 40.11 C ATOM 75 C PHE A 5 -6.659 4.473 -1.580 1.00 12.43 C ATOM 76 O PHE A 5 -6.923 4.898 -0.453 1.00 13.40 O ATOM 77 CB PHE A 5 -4.570 5.870 -1.693 1.00 35.33 C ATOM 78 CG PHE A 5 -3.536 6.562 -2.543 1.00 33.11 C ATOM 79 CD1 PHE A 5 -2.580 5.827 -3.232 1.00 64.34 C ATOM 80 CD2 PHE A 5 -3.515 7.947 -2.650 1.00 33.21 C ATOM 81 CE1 PHE A 5 -1.628 6.458 -4.011 1.00 52.34 C ATOM 82 CE2 PHE A 5 -2.566 8.581 -3.428 1.00 41.11 C ATOM 83 CZ PHE A 5 -1.620 7.836 -4.107 1.00 62.14 C ATOM 0 HA PHE A 5 -5.260 4.522 -3.208 1.00 40.11 H new ATOM 0 HB2 PHE A 5 -4.997 6.591 -0.996 1.00 35.33 H new ATOM 0 HB3 PHE A 5 -4.082 5.100 -1.096 1.00 35.33 H new ATOM 0 HD1 PHE A 5 -2.580 4.750 -3.158 1.00 64.34 H new ATOM 0 HD2 PHE A 5 -4.249 8.535 -2.119 1.00 33.21 H new ATOM 0 HE1 PHE A 5 -0.892 5.874 -4.544 1.00 52.34 H new ATOM 0 HE2 PHE A 5 -2.563 9.658 -3.506 1.00 41.11 H new ATOM 0 HZ PHE A 5 -0.875 8.331 -4.712 1.00 62.14 H new ATOM 93 N THR A 6 -7.199 3.369 -2.076 1.00 12.03 N ATOM 94 CA THR A 6 -8.158 2.563 -1.309 1.00 11.21 C ATOM 95 C THR A 6 -7.696 1.112 -1.159 1.00 22.21 C ATOM 96 O THR A 6 -6.940 0.596 -1.976 1.00 62.40 O ATOM 97 CB THR A 6 -9.560 2.563 -1.959 1.00 64.12 C ATOM 98 OG1 THR A 6 -10.436 1.687 -1.232 1.00 3.24 O ATOM 99 CG2 THR A 6 -9.492 2.122 -3.418 1.00 45.02 C ATOM 0 H THR A 6 -6.994 3.005 -3.006 1.00 12.03 H new ATOM 0 HA THR A 6 -8.213 3.028 -0.325 1.00 11.21 H new ATOM 0 HB THR A 6 -9.947 3.581 -1.926 1.00 64.12 H new ATOM 0 HG1 THR A 6 -11.323 1.693 -1.648 1.00 3.24 H new ATOM 0 HG21 THR A 6 -10.493 2.132 -3.848 1.00 45.02 H new ATOM 0 HG22 THR A 6 -8.851 2.805 -3.975 1.00 45.02 H new ATOM 0 HG23 THR A 6 -9.083 1.113 -3.475 1.00 45.02 H new ATOM 107 N LYS A 7 -8.190 0.449 -0.122 1.00 11.13 N ATOM 108 CA LYS A 7 -7.829 -0.944 0.169 1.00 30.14 C ATOM 109 C LYS A 7 -8.070 -1.878 -1.030 1.00 51.13 C ATOM 110 O LYS A 7 -7.417 -2.913 -1.166 1.00 23.04 O ATOM 111 CB LYS A 7 -8.646 -1.437 1.366 1.00 31.32 C ATOM 112 CG LYS A 7 -10.153 -1.277 1.180 1.00 5.40 C ATOM 113 CD LYS A 7 -10.937 -1.916 2.320 1.00 24.13 C ATOM 114 CE LYS A 7 -10.567 -1.327 3.679 1.00 72.30 C ATOM 115 NZ LYS A 7 -11.222 -2.059 4.794 1.00 2.42 N ATOM 0 H LYS A 7 -8.850 0.854 0.542 1.00 11.13 H new ATOM 0 HA LYS A 7 -6.762 -0.967 0.392 1.00 30.14 H new ATOM 0 HB2 LYS A 7 -8.419 -2.488 1.543 1.00 31.32 H new ATOM 0 HB3 LYS A 7 -8.337 -0.890 2.257 1.00 31.32 H new ATOM 0 HG2 LYS A 7 -10.401 -0.217 1.118 1.00 5.40 H new ATOM 0 HG3 LYS A 7 -10.452 -1.730 0.235 1.00 5.40 H new ATOM 0 HD2 LYS A 7 -12.004 -1.779 2.146 1.00 24.13 H new ATOM 0 HD3 LYS A 7 -10.751 -2.990 2.329 1.00 24.13 H new ATOM 0 HE2 LYS A 7 -9.485 -1.361 3.808 1.00 72.30 H new ATOM 0 HE3 LYS A 7 -10.859 -0.277 3.712 1.00 72.30 H new ATOM 0 HZ1 LYS A 7 -10.933 -1.640 5.701 1.00 2.42 H new ATOM 0 HZ2 LYS A 7 -12.255 -1.991 4.695 1.00 2.42 H new ATOM 0 HZ3 LYS A 7 -10.937 -3.059 4.768 1.00 2.42 H new ATOM 129 N ASP A 8 -9.006 -1.493 -1.894 1.00 24.22 N ATOM 130 CA ASP A 8 -9.432 -2.332 -3.013 1.00 12.12 C ATOM 131 C ASP A 8 -8.460 -2.263 -4.210 1.00 73.10 C ATOM 132 O ASP A 8 -8.512 -3.108 -5.105 1.00 55.35 O ATOM 133 CB ASP A 8 -10.846 -1.917 -3.433 1.00 33.30 C ATOM 134 CG ASP A 8 -11.440 -2.833 -4.487 1.00 54.11 C ATOM 135 OD1 ASP A 8 -11.657 -4.024 -4.190 1.00 42.13 O ATOM 136 OD2 ASP A 8 -11.694 -2.362 -5.617 1.00 53.35 O ATOM 0 H ASP A 8 -9.489 -0.596 -1.840 1.00 24.22 H new ATOM 0 HA ASP A 8 -9.430 -3.370 -2.681 1.00 12.12 H new ATOM 0 HB2 ASP A 8 -11.494 -1.912 -2.556 1.00 33.30 H new ATOM 0 HB3 ASP A 8 -10.821 -0.897 -3.817 1.00 33.30 H new ATOM 141 N MET A 9 -7.570 -1.268 -4.228 1.00 24.43 N ATOM 142 CA MET A 9 -6.589 -1.135 -5.319 1.00 21.21 C ATOM 143 C MET A 9 -5.308 -1.929 -5.007 1.00 71.24 C ATOM 144 O MET A 9 -5.016 -2.225 -3.848 1.00 63.52 O ATOM 145 CB MET A 9 -6.242 0.345 -5.566 1.00 1.44 C ATOM 146 CG MET A 9 -5.358 0.968 -4.492 1.00 12.22 C ATOM 147 SD MET A 9 -5.163 2.752 -4.686 1.00 43.33 S ATOM 148 CE MET A 9 -4.433 2.849 -6.318 1.00 31.50 C ATOM 0 H MET A 9 -7.504 -0.547 -3.509 1.00 24.43 H new ATOM 0 HA MET A 9 -7.041 -1.544 -6.222 1.00 21.21 H new ATOM 0 HB2 MET A 9 -5.740 0.433 -6.530 1.00 1.44 H new ATOM 0 HB3 MET A 9 -7.167 0.917 -5.635 1.00 1.44 H new ATOM 0 HG2 MET A 9 -5.786 0.759 -3.511 1.00 12.22 H new ATOM 0 HG3 MET A 9 -4.376 0.496 -4.519 1.00 12.22 H new ATOM 0 HE1 MET A 9 -4.045 3.854 -6.484 1.00 31.50 H new ATOM 0 HE2 MET A 9 -3.619 2.128 -6.396 1.00 31.50 H new ATOM 0 HE3 MET A 9 -5.190 2.624 -7.069 1.00 31.50 H new ATOM 158 N THR A 10 -4.541 -2.267 -6.042 1.00 71.14 N ATOM 159 CA THR A 10 -3.312 -3.059 -5.865 1.00 23.43 C ATOM 160 C THR A 10 -2.104 -2.179 -5.520 1.00 32.23 C ATOM 161 O THR A 10 -2.094 -0.975 -5.797 1.00 0.52 O ATOM 162 CB THR A 10 -2.963 -3.876 -7.132 1.00 30.21 C ATOM 163 OG1 THR A 10 -2.579 -2.996 -8.200 1.00 0.44 O ATOM 164 CG2 THR A 10 -4.146 -4.732 -7.573 1.00 51.13 C ATOM 0 H THR A 10 -4.742 -2.010 -7.008 1.00 71.14 H new ATOM 0 HA THR A 10 -3.519 -3.736 -5.036 1.00 23.43 H new ATOM 0 HB THR A 10 -2.129 -4.535 -6.889 1.00 30.21 H new ATOM 0 HG1 THR A 10 -2.359 -3.524 -8.996 1.00 0.44 H new ATOM 0 HG21 THR A 10 -3.874 -5.296 -8.465 1.00 51.13 H new ATOM 0 HG22 THR A 10 -4.413 -5.424 -6.774 1.00 51.13 H new ATOM 0 HG23 THR A 10 -4.998 -4.089 -7.796 1.00 51.13 H new ATOM 172 N PHE A 11 -1.083 -2.789 -4.915 1.00 22.22 N ATOM 173 CA PHE A 11 0.175 -2.090 -4.611 1.00 11.21 C ATOM 174 C PHE A 11 0.789 -1.457 -5.870 1.00 1.14 C ATOM 175 O PHE A 11 1.231 -0.307 -5.848 1.00 72.44 O ATOM 176 CB PHE A 11 1.184 -3.056 -3.973 1.00 0.43 C ATOM 177 CG PHE A 11 0.771 -3.554 -2.609 1.00 3.43 C ATOM 178 CD1 PHE A 11 1.135 -2.857 -1.466 1.00 13.51 C ATOM 179 CD2 PHE A 11 0.019 -4.712 -2.470 1.00 35.05 C ATOM 180 CE1 PHE A 11 0.762 -3.307 -0.215 1.00 11.34 C ATOM 181 CE2 PHE A 11 -0.356 -5.165 -1.219 1.00 10.35 C ATOM 182 CZ PHE A 11 0.015 -4.461 -0.091 1.00 21.42 C ATOM 0 H PHE A 11 -1.099 -3.767 -4.624 1.00 22.22 H new ATOM 0 HA PHE A 11 -0.057 -1.291 -3.907 1.00 11.21 H new ATOM 0 HB2 PHE A 11 1.323 -3.911 -4.635 1.00 0.43 H new ATOM 0 HB3 PHE A 11 2.149 -2.556 -3.890 1.00 0.43 H new ATOM 0 HD1 PHE A 11 1.717 -1.952 -1.556 1.00 13.51 H new ATOM 0 HD2 PHE A 11 -0.277 -5.265 -3.349 1.00 35.05 H new ATOM 0 HE1 PHE A 11 1.055 -2.756 0.667 1.00 11.34 H new ATOM 0 HE2 PHE A 11 -0.939 -6.069 -1.124 1.00 10.35 H new ATOM 0 HZ PHE A 11 -0.279 -4.813 0.887 1.00 21.42 H new ATOM 192 N ALA A 12 0.800 -2.216 -6.964 1.00 43.13 N ATOM 193 CA ALA A 12 1.353 -1.742 -8.238 1.00 63.45 C ATOM 194 C ALA A 12 0.703 -0.423 -8.683 1.00 54.13 C ATOM 195 O ALA A 12 1.396 0.539 -9.023 1.00 33.51 O ATOM 196 CB ALA A 12 1.182 -2.808 -9.316 1.00 63.40 C ATOM 0 H ALA A 12 0.431 -3.166 -6.997 1.00 43.13 H new ATOM 0 HA ALA A 12 2.416 -1.552 -8.089 1.00 63.45 H new ATOM 0 HB1 ALA A 12 1.596 -2.444 -10.256 1.00 63.40 H new ATOM 0 HB2 ALA A 12 1.705 -3.716 -9.016 1.00 63.40 H new ATOM 0 HB3 ALA A 12 0.122 -3.026 -9.447 1.00 63.40 H new ATOM 202 N GLN A 13 -0.632 -0.376 -8.659 1.00 30.43 N ATOM 203 CA GLN A 13 -1.374 0.837 -9.031 1.00 3.10 C ATOM 204 C GLN A 13 -0.942 2.042 -8.183 1.00 43.24 C ATOM 205 O GLN A 13 -0.668 3.121 -8.712 1.00 0.23 O ATOM 206 CB GLN A 13 -2.881 0.615 -8.869 1.00 41.32 C ATOM 207 CG GLN A 13 -3.449 -0.490 -9.750 1.00 22.42 C ATOM 208 CD GLN A 13 -4.942 -0.696 -9.549 1.00 10.14 C ATOM 209 OE1 GLN A 13 -5.448 -1.806 -9.666 1.00 64.05 O ATOM 210 NE2 GLN A 13 -5.663 0.371 -9.261 1.00 54.44 N ATOM 0 H GLN A 13 -1.223 -1.162 -8.387 1.00 30.43 H new ATOM 0 HA GLN A 13 -1.147 1.050 -10.076 1.00 3.10 H new ATOM 0 HB2 GLN A 13 -3.092 0.377 -7.826 1.00 41.32 H new ATOM 0 HB3 GLN A 13 -3.400 1.547 -9.094 1.00 41.32 H new ATOM 0 HG2 GLN A 13 -3.258 -0.249 -10.796 1.00 22.42 H new ATOM 0 HG3 GLN A 13 -2.926 -1.423 -9.537 1.00 22.42 H new ATOM 0 HE21 GLN A 13 -5.213 1.282 -9.170 1.00 54.44 H new ATOM 0 HE22 GLN A 13 -6.671 0.285 -9.129 1.00 54.44 H new ATOM 219 N ALA A 14 -0.885 1.849 -6.868 1.00 22.42 N ATOM 220 CA ALA A 14 -0.450 2.904 -5.948 1.00 4.23 C ATOM 221 C ALA A 14 0.969 3.391 -6.287 1.00 1.13 C ATOM 222 O ALA A 14 1.234 4.596 -6.319 1.00 53.40 O ATOM 223 CB ALA A 14 -0.523 2.404 -4.510 1.00 24.53 C ATOM 0 H ALA A 14 -1.134 0.971 -6.412 1.00 22.42 H new ATOM 0 HA ALA A 14 -1.122 3.755 -6.059 1.00 4.23 H new ATOM 0 HB1 ALA A 14 -0.198 3.194 -3.833 1.00 24.53 H new ATOM 0 HB2 ALA A 14 -1.549 2.123 -4.274 1.00 24.53 H new ATOM 0 HB3 ALA A 14 0.126 1.536 -4.393 1.00 24.53 H new ATOM 229 N LEU A 15 1.868 2.442 -6.557 1.00 24.10 N ATOM 230 CA LEU A 15 3.254 2.758 -6.937 1.00 51.22 C ATOM 231 C LEU A 15 3.329 3.539 -8.261 1.00 74.04 C ATOM 232 O LEU A 15 4.274 4.298 -8.489 1.00 43.12 O ATOM 233 CB LEU A 15 4.082 1.467 -7.050 1.00 31.24 C ATOM 234 CG LEU A 15 4.247 0.672 -5.742 1.00 44.34 C ATOM 235 CD1 LEU A 15 5.016 -0.625 -5.991 1.00 5.43 C ATOM 236 CD2 LEU A 15 4.939 1.523 -4.679 1.00 72.42 C ATOM 0 H LEU A 15 1.663 1.443 -6.520 1.00 24.10 H new ATOM 0 HA LEU A 15 3.666 3.393 -6.153 1.00 51.22 H new ATOM 0 HB2 LEU A 15 3.615 0.820 -7.792 1.00 31.24 H new ATOM 0 HB3 LEU A 15 5.072 1.722 -7.428 1.00 31.24 H new ATOM 0 HG LEU A 15 3.256 0.409 -5.372 1.00 44.34 H new ATOM 0 HD11 LEU A 15 5.121 -1.171 -5.054 1.00 5.43 H new ATOM 0 HD12 LEU A 15 4.472 -1.238 -6.709 1.00 5.43 H new ATOM 0 HD13 LEU A 15 6.004 -0.392 -6.388 1.00 5.43 H new ATOM 0 HD21 LEU A 15 5.046 0.943 -3.762 1.00 72.42 H new ATOM 0 HD22 LEU A 15 5.924 1.822 -5.037 1.00 72.42 H new ATOM 0 HD23 LEU A 15 4.341 2.412 -4.478 1.00 72.42 H new ATOM 248 N GLN A 16 2.347 3.336 -9.139 1.00 34.12 N ATOM 249 CA GLN A 16 2.277 4.086 -10.401 1.00 33.52 C ATOM 250 C GLN A 16 1.622 5.462 -10.192 1.00 51.02 C ATOM 251 O GLN A 16 1.946 6.430 -10.883 1.00 35.33 O ATOM 252 CB GLN A 16 1.494 3.303 -11.470 1.00 4.54 C ATOM 253 CG GLN A 16 2.010 1.888 -11.739 1.00 73.42 C ATOM 254 CD GLN A 16 3.522 1.824 -11.916 1.00 64.04 C ATOM 255 OE1 GLN A 16 4.044 1.985 -13.014 1.00 24.11 O ATOM 256 NE2 GLN A 16 4.236 1.557 -10.840 1.00 34.11 N ATOM 0 H GLN A 16 1.592 2.664 -9.005 1.00 34.12 H new ATOM 0 HA GLN A 16 3.301 4.230 -10.747 1.00 33.52 H new ATOM 0 HB2 GLN A 16 0.450 3.241 -11.162 1.00 4.54 H new ATOM 0 HB3 GLN A 16 1.518 3.866 -12.403 1.00 4.54 H new ATOM 0 HG2 GLN A 16 1.720 1.239 -10.913 1.00 73.42 H new ATOM 0 HG3 GLN A 16 1.529 1.497 -12.636 1.00 73.42 H new ATOM 0 HE21 GLN A 16 3.773 1.428 -9.940 1.00 34.11 H new ATOM 0 HE22 GLN A 16 5.251 1.479 -10.908 1.00 34.11 H new ATOM 265 N THR A 17 0.695 5.540 -9.236 1.00 70.11 N ATOM 266 CA THR A 17 -0.017 6.792 -8.944 1.00 60.54 C ATOM 267 C THR A 17 0.928 7.854 -8.353 1.00 63.51 C ATOM 268 O THR A 17 1.071 8.947 -8.903 1.00 11.11 O ATOM 269 CB THR A 17 -1.202 6.563 -7.969 1.00 44.03 C ATOM 270 OG1 THR A 17 -2.128 5.609 -8.521 1.00 24.33 O ATOM 271 CG2 THR A 17 -1.940 7.868 -7.679 1.00 40.21 C ATOM 0 H THR A 17 0.417 4.753 -8.649 1.00 70.11 H new ATOM 0 HA THR A 17 -0.408 7.154 -9.895 1.00 60.54 H new ATOM 0 HB THR A 17 -0.790 6.178 -7.036 1.00 44.03 H new ATOM 0 HG1 THR A 17 -1.691 4.735 -8.597 1.00 24.33 H new ATOM 0 HG21 THR A 17 -2.765 7.675 -6.993 1.00 40.21 H new ATOM 0 HG22 THR A 17 -1.252 8.582 -7.227 1.00 40.21 H new ATOM 0 HG23 THR A 17 -2.331 8.279 -8.610 1.00 40.21 H new ATOM 279 N HIS A 18 1.571 7.531 -7.229 1.00 41.02 N ATOM 280 CA HIS A 18 2.537 8.441 -6.595 1.00 14.15 C ATOM 281 C HIS A 18 3.778 7.682 -6.092 1.00 23.21 C ATOM 282 O HIS A 18 3.656 6.668 -5.409 1.00 43.12 O ATOM 283 CB HIS A 18 1.887 9.195 -5.424 1.00 33.52 C ATOM 284 CG HIS A 18 0.891 10.240 -5.836 1.00 72.21 C ATOM 285 ND1 HIS A 18 0.896 10.850 -7.071 1.00 30.43 N ATOM 286 CD2 HIS A 18 -0.148 10.783 -5.162 1.00 43.54 C ATOM 287 CE1 HIS A 18 -0.087 11.721 -7.137 1.00 33.43 C ATOM 288 NE2 HIS A 18 -0.740 11.700 -5.994 1.00 11.34 N ATOM 0 H HIS A 18 1.443 6.647 -6.736 1.00 41.02 H new ATOM 0 HA HIS A 18 2.852 9.158 -7.353 1.00 14.15 H new ATOM 0 HB2 HIS A 18 1.391 8.474 -4.774 1.00 33.52 H new ATOM 0 HB3 HIS A 18 2.671 9.670 -4.834 1.00 33.52 H new ATOM 0 HD1 HIS A 18 1.561 10.656 -7.820 1.00 30.43 H new ATOM 0 HD2 HIS A 18 -0.455 10.540 -4.155 1.00 43.54 H new ATOM 0 HE1 HIS A 18 -0.319 12.348 -7.985 1.00 33.43 H new ATOM 297 N PRO A 19 4.988 8.181 -6.409 1.00 2.24 N ATOM 298 CA PRO A 19 6.254 7.540 -5.994 1.00 55.33 C ATOM 299 C PRO A 19 6.410 7.453 -4.465 1.00 32.42 C ATOM 300 O PRO A 19 6.993 6.499 -3.941 1.00 53.23 O ATOM 301 CB PRO A 19 7.337 8.453 -6.597 1.00 34.03 C ATOM 302 CG PRO A 19 6.642 9.225 -7.670 1.00 72.33 C ATOM 303 CD PRO A 19 5.227 9.402 -7.194 1.00 21.23 C ATOM 0 HA PRO A 19 6.309 6.506 -6.336 1.00 55.33 H new ATOM 0 HB2 PRO A 19 7.757 9.118 -5.842 1.00 34.03 H new ATOM 0 HB3 PRO A 19 8.163 7.869 -7.003 1.00 34.03 H new ATOM 0 HG2 PRO A 19 7.124 10.189 -7.833 1.00 72.33 H new ATOM 0 HG3 PRO A 19 6.672 8.690 -8.619 1.00 72.33 H new ATOM 0 HD2 PRO A 19 5.114 10.301 -6.587 1.00 21.23 H new ATOM 0 HD3 PRO A 19 4.529 9.490 -8.026 1.00 21.23 H new ATOM 311 N GLY A 20 5.874 8.454 -3.758 1.00 54.30 N ATOM 312 CA GLY A 20 5.949 8.484 -2.299 1.00 21.24 C ATOM 313 C GLY A 20 5.336 7.254 -1.634 1.00 24.34 C ATOM 314 O GLY A 20 5.705 6.899 -0.512 1.00 22.20 O ATOM 0 H GLY A 20 5.387 9.248 -4.173 1.00 54.30 H new ATOM 0 HA2 GLY A 20 6.993 8.568 -1.998 1.00 21.24 H new ATOM 0 HA3 GLY A 20 5.440 9.376 -1.935 1.00 21.24 H new ATOM 318 N VAL A 21 4.405 6.598 -2.331 1.00 11.13 N ATOM 319 CA VAL A 21 3.760 5.384 -1.816 1.00 33.31 C ATOM 320 C VAL A 21 4.795 4.308 -1.458 1.00 3.44 C ATOM 321 O VAL A 21 4.645 3.603 -0.462 1.00 41.14 O ATOM 322 CB VAL A 21 2.751 4.804 -2.840 1.00 54.00 C ATOM 323 CG1 VAL A 21 2.130 3.506 -2.323 1.00 22.41 C ATOM 324 CG2 VAL A 21 1.669 5.831 -3.164 1.00 11.32 C ATOM 0 H VAL A 21 4.080 6.886 -3.254 1.00 11.13 H new ATOM 0 HA VAL A 21 3.223 5.672 -0.912 1.00 33.31 H new ATOM 0 HB VAL A 21 3.292 4.573 -3.757 1.00 54.00 H new ATOM 0 HG11 VAL A 21 1.426 3.120 -3.061 1.00 22.41 H new ATOM 0 HG12 VAL A 21 2.915 2.770 -2.152 1.00 22.41 H new ATOM 0 HG13 VAL A 21 1.605 3.701 -1.388 1.00 22.41 H new ATOM 0 HG21 VAL A 21 0.969 5.407 -3.884 1.00 11.32 H new ATOM 0 HG22 VAL A 21 1.135 6.097 -2.252 1.00 11.32 H new ATOM 0 HG23 VAL A 21 2.130 6.724 -3.588 1.00 11.32 H new ATOM 334 N ALA A 22 5.852 4.203 -2.266 1.00 12.42 N ATOM 335 CA ALA A 22 6.933 3.243 -2.009 1.00 62.13 C ATOM 336 C ALA A 22 7.542 3.445 -0.613 1.00 41.41 C ATOM 337 O ALA A 22 7.808 2.483 0.108 1.00 10.15 O ATOM 338 CB ALA A 22 8.013 3.363 -3.082 1.00 24.32 C ATOM 0 H ALA A 22 5.984 4.770 -3.104 1.00 12.42 H new ATOM 0 HA ALA A 22 6.507 2.241 -2.045 1.00 62.13 H new ATOM 0 HB1 ALA A 22 8.808 2.646 -2.879 1.00 24.32 H new ATOM 0 HB2 ALA A 22 7.579 3.157 -4.060 1.00 24.32 H new ATOM 0 HB3 ALA A 22 8.424 4.373 -3.073 1.00 24.32 H new ATOM 344 N GLY A 23 7.745 4.707 -0.238 1.00 23.52 N ATOM 345 CA GLY A 23 8.271 5.027 1.082 1.00 33.14 C ATOM 346 C GLY A 23 7.306 4.663 2.205 1.00 61.32 C ATOM 347 O GLY A 23 7.707 4.095 3.223 1.00 3.42 O ATOM 0 H GLY A 23 7.554 5.517 -0.827 1.00 23.52 H new ATOM 0 HA2 GLY A 23 9.212 4.498 1.232 1.00 33.14 H new ATOM 0 HA3 GLY A 23 8.494 6.093 1.131 1.00 33.14 H new ATOM 351 N VAL A 24 6.026 4.989 2.015 1.00 1.10 N ATOM 352 CA VAL A 24 4.984 4.650 2.990 1.00 11.21 C ATOM 353 C VAL A 24 4.892 3.131 3.208 1.00 14.50 C ATOM 354 O VAL A 24 4.895 2.653 4.344 1.00 41.10 O ATOM 355 CB VAL A 24 3.601 5.191 2.545 1.00 25.12 C ATOM 356 CG1 VAL A 24 2.511 4.781 3.534 1.00 24.05 C ATOM 357 CG2 VAL A 24 3.645 6.707 2.393 1.00 65.23 C ATOM 0 H VAL A 24 5.684 5.488 1.194 1.00 1.10 H new ATOM 0 HA VAL A 24 5.264 5.124 3.931 1.00 11.21 H new ATOM 0 HB VAL A 24 3.360 4.753 1.576 1.00 25.12 H new ATOM 0 HG11 VAL A 24 1.550 5.173 3.200 1.00 24.05 H new ATOM 0 HG12 VAL A 24 2.460 3.694 3.589 1.00 24.05 H new ATOM 0 HG13 VAL A 24 2.744 5.184 4.520 1.00 24.05 H new ATOM 0 HG21 VAL A 24 2.666 7.070 2.080 1.00 65.23 H new ATOM 0 HG22 VAL A 24 3.912 7.161 3.347 1.00 65.23 H new ATOM 0 HG23 VAL A 24 4.388 6.976 1.643 1.00 65.23 H new ATOM 367 N LEU A 25 4.828 2.379 2.108 1.00 45.32 N ATOM 368 CA LEU A 25 4.781 0.914 2.172 1.00 40.53 C ATOM 369 C LEU A 25 5.971 0.362 2.971 1.00 54.15 C ATOM 370 O LEU A 25 5.790 -0.402 3.919 1.00 22.13 O ATOM 371 CB LEU A 25 4.764 0.313 0.754 1.00 65.15 C ATOM 372 CG LEU A 25 3.542 0.690 -0.103 1.00 44.04 C ATOM 373 CD1 LEU A 25 3.635 0.057 -1.488 1.00 72.42 C ATOM 374 CD2 LEU A 25 2.242 0.287 0.593 1.00 44.22 C ATOM 0 H LEU A 25 4.807 2.758 1.161 1.00 45.32 H new ATOM 0 HA LEU A 25 3.863 0.627 2.684 1.00 40.53 H new ATOM 0 HB2 LEU A 25 5.666 0.631 0.231 1.00 65.15 H new ATOM 0 HB3 LEU A 25 4.809 -0.773 0.836 1.00 65.15 H new ATOM 0 HG LEU A 25 3.537 1.773 -0.225 1.00 44.04 H new ATOM 0 HD11 LEU A 25 2.761 0.337 -2.076 1.00 72.42 H new ATOM 0 HD12 LEU A 25 4.537 0.409 -1.989 1.00 72.42 H new ATOM 0 HD13 LEU A 25 3.674 -1.028 -1.390 1.00 72.42 H new ATOM 0 HD21 LEU A 25 1.393 0.564 -0.032 1.00 44.22 H new ATOM 0 HD22 LEU A 25 2.236 -0.791 0.757 1.00 44.22 H new ATOM 0 HD23 LEU A 25 2.169 0.800 1.552 1.00 44.22 H new ATOM 386 N ARG A 26 7.185 0.771 2.602 1.00 21.52 N ATOM 387 CA ARG A 26 8.394 0.365 3.330 1.00 52.40 C ATOM 388 C ARG A 26 8.306 0.751 4.821 1.00 4.32 C ATOM 389 O ARG A 26 8.710 -0.017 5.698 1.00 43.41 O ATOM 390 CB ARG A 26 9.633 1.005 2.689 1.00 35.02 C ATOM 391 CG ARG A 26 9.906 0.522 1.266 1.00 53.41 C ATOM 392 CD ARG A 26 11.037 1.306 0.605 1.00 52.11 C ATOM 393 NE ARG A 26 12.290 1.225 1.359 1.00 63.34 N ATOM 394 CZ ARG A 26 13.326 1.996 1.143 1.00 15.10 C ATOM 395 NH1 ARG A 26 13.290 2.913 0.228 1.00 42.12 N ATOM 396 NH2 ARG A 26 14.392 1.855 1.857 1.00 64.53 N ATOM 0 H ARG A 26 7.360 1.382 1.805 1.00 21.52 H new ATOM 0 HA ARG A 26 8.478 -0.720 3.269 1.00 52.40 H new ATOM 0 HB2 ARG A 26 9.507 2.088 2.678 1.00 35.02 H new ATOM 0 HB3 ARG A 26 10.504 0.791 3.309 1.00 35.02 H new ATOM 0 HG2 ARG A 26 10.162 -0.537 1.285 1.00 53.41 H new ATOM 0 HG3 ARG A 26 8.999 0.620 0.669 1.00 53.41 H new ATOM 0 HD2 ARG A 26 11.198 0.925 -0.403 1.00 52.11 H new ATOM 0 HD3 ARG A 26 10.742 2.351 0.508 1.00 52.11 H new ATOM 0 HE ARG A 26 12.360 0.525 2.098 1.00 63.34 H new ATOM 0 HH11 ARG A 26 12.448 3.040 -0.333 1.00 42.12 H new ATOM 0 HH12 ARG A 26 14.104 3.507 0.069 1.00 42.12 H new ATOM 0 HH21 ARG A 26 14.426 1.144 2.588 1.00 64.53 H new ATOM 0 HH22 ARG A 26 15.200 2.454 1.691 1.00 64.53 H new ATOM 410 N SER A 27 7.757 1.936 5.091 1.00 72.31 N ATOM 411 CA SER A 27 7.572 2.431 6.469 1.00 32.22 C ATOM 412 C SER A 27 6.642 1.520 7.289 1.00 2.54 C ATOM 413 O SER A 27 6.845 1.324 8.491 1.00 22.51 O ATOM 414 CB SER A 27 7.008 3.861 6.450 1.00 41.42 C ATOM 415 OG SER A 27 6.755 4.343 7.762 1.00 1.24 O ATOM 0 H SER A 27 7.428 2.580 4.372 1.00 72.31 H new ATOM 0 HA SER A 27 8.551 2.428 6.947 1.00 32.22 H new ATOM 0 HB2 SER A 27 7.713 4.524 5.948 1.00 41.42 H new ATOM 0 HB3 SER A 27 6.085 3.881 5.871 1.00 41.42 H new ATOM 0 HG SER A 27 6.399 5.255 7.713 1.00 1.24 H new ATOM 421 N TYR A 28 5.616 0.971 6.642 1.00 3.11 N ATOM 422 CA TYR A 28 4.674 0.053 7.304 1.00 12.31 C ATOM 423 C TYR A 28 5.148 -1.410 7.237 1.00 33.25 C ATOM 424 O TYR A 28 4.438 -2.311 7.683 1.00 44.43 O ATOM 425 CB TYR A 28 3.277 0.174 6.674 1.00 52.24 C ATOM 426 CG TYR A 28 2.497 1.395 7.125 1.00 0.32 C ATOM 427 CD1 TYR A 28 2.769 2.657 6.606 1.00 54.33 C ATOM 428 CD2 TYR A 28 1.484 1.281 8.073 1.00 43.45 C ATOM 429 CE1 TYR A 28 2.056 3.766 7.019 1.00 12.21 C ATOM 430 CE2 TYR A 28 0.768 2.387 8.488 1.00 25.33 C ATOM 431 CZ TYR A 28 1.059 3.628 7.960 1.00 70.53 C ATOM 432 OH TYR A 28 0.350 4.734 8.374 1.00 1.43 O ATOM 0 H TYR A 28 5.410 1.143 5.658 1.00 3.11 H new ATOM 0 HA TYR A 28 4.629 0.342 8.354 1.00 12.31 H new ATOM 0 HB2 TYR A 28 3.381 0.203 5.589 1.00 52.24 H new ATOM 0 HB3 TYR A 28 2.703 -0.720 6.916 1.00 52.24 H new ATOM 0 HD1 TYR A 28 3.550 2.771 5.869 1.00 54.33 H new ATOM 0 HD2 TYR A 28 1.254 0.312 8.491 1.00 43.45 H new ATOM 0 HE1 TYR A 28 2.279 4.738 6.605 1.00 12.21 H new ATOM 0 HE2 TYR A 28 -0.016 2.281 9.223 1.00 25.33 H new ATOM 0 HH TYR A 28 -0.223 4.491 9.131 1.00 1.43 H new ATOM 442 N ASN A 29 6.353 -1.633 6.707 1.00 23.13 N ATOM 443 CA ASN A 29 6.893 -2.989 6.502 1.00 62.40 C ATOM 444 C ASN A 29 6.124 -3.716 5.381 1.00 50.30 C ATOM 445 O ASN A 29 5.599 -4.818 5.561 1.00 74.44 O ATOM 446 CB ASN A 29 6.861 -3.799 7.812 1.00 10.44 C ATOM 447 CG ASN A 29 7.679 -5.081 7.745 1.00 3.14 C ATOM 448 OD1 ASN A 29 7.838 -5.691 6.689 1.00 21.11 O ATOM 449 ND2 ASN A 29 8.207 -5.502 8.874 1.00 74.12 N ATOM 0 H ASN A 29 6.982 -0.888 6.408 1.00 23.13 H new ATOM 0 HA ASN A 29 7.935 -2.898 6.194 1.00 62.40 H new ATOM 0 HB2 ASN A 29 7.237 -3.178 8.625 1.00 10.44 H new ATOM 0 HB3 ASN A 29 5.827 -4.047 8.053 1.00 10.44 H new ATOM 0 HD21 ASN A 29 8.765 -6.355 8.889 1.00 74.12 H new ATOM 0 HD22 ASN A 29 8.058 -4.975 9.734 1.00 74.12 H new ATOM 456 N LEU A 30 6.048 -3.065 4.225 1.00 32.34 N ATOM 457 CA LEU A 30 5.440 -3.648 3.022 1.00 20.14 C ATOM 458 C LEU A 30 6.409 -3.582 1.831 1.00 3.11 C ATOM 459 O LEU A 30 6.018 -3.778 0.684 1.00 0.03 O ATOM 460 CB LEU A 30 4.131 -2.914 2.681 1.00 32.34 C ATOM 461 CG LEU A 30 2.983 -3.106 3.690 1.00 70.45 C ATOM 462 CD1 LEU A 30 1.806 -2.192 3.354 1.00 64.31 C ATOM 463 CD2 LEU A 30 2.533 -4.565 3.720 1.00 24.25 C ATOM 0 H LEU A 30 6.404 -2.119 4.090 1.00 32.34 H new ATOM 0 HA LEU A 30 5.218 -4.696 3.225 1.00 20.14 H new ATOM 0 HB2 LEU A 30 4.343 -1.848 2.597 1.00 32.34 H new ATOM 0 HB3 LEU A 30 3.791 -3.250 1.701 1.00 32.34 H new ATOM 0 HG LEU A 30 3.353 -2.837 4.679 1.00 70.45 H new ATOM 0 HD11 LEU A 30 1.008 -2.345 4.080 1.00 64.31 H new ATOM 0 HD12 LEU A 30 2.132 -1.152 3.387 1.00 64.31 H new ATOM 0 HD13 LEU A 30 1.438 -2.425 2.355 1.00 64.31 H new ATOM 0 HD21 LEU A 30 1.722 -4.681 4.439 1.00 24.25 H new ATOM 0 HD22 LEU A 30 2.185 -4.859 2.730 1.00 24.25 H new ATOM 0 HD23 LEU A 30 3.370 -5.198 4.013 1.00 24.25 H new ATOM 475 N GLY A 31 7.684 -3.332 2.113 1.00 0.22 N ATOM 476 CA GLY A 31 8.688 -3.250 1.052 1.00 4.13 C ATOM 477 C GLY A 31 8.942 -4.593 0.367 1.00 71.13 C ATOM 478 O GLY A 31 9.441 -4.646 -0.758 1.00 61.35 O ATOM 0 H GLY A 31 8.046 -3.184 3.055 1.00 0.22 H new ATOM 0 HA2 GLY A 31 8.363 -2.524 0.307 1.00 4.13 H new ATOM 0 HA3 GLY A 31 9.623 -2.880 1.472 1.00 4.13 H new ATOM 482 N CYS A 32 8.582 -5.682 1.047 1.00 43.44 N ATOM 483 CA CYS A 32 8.778 -7.046 0.524 1.00 74.11 C ATOM 484 C CYS A 32 7.662 -7.454 -0.459 1.00 71.42 C ATOM 485 O CYS A 32 7.590 -8.610 -0.885 1.00 53.20 O ATOM 486 CB CYS A 32 8.837 -8.047 1.690 1.00 1.11 C ATOM 487 SG CYS A 32 9.192 -9.751 1.203 1.00 55.15 S ATOM 0 H CYS A 32 8.149 -5.651 1.970 1.00 43.44 H new ATOM 0 HA CYS A 32 9.720 -7.057 -0.024 1.00 74.11 H new ATOM 0 HB2 CYS A 32 9.600 -7.718 2.395 1.00 1.11 H new ATOM 0 HB3 CYS A 32 7.884 -8.025 2.219 1.00 1.11 H new ATOM 0 HG CYS A 32 8.365 -10.117 0.269 1.00 55.15 H new ATOM 493 N ILE A 33 6.798 -6.501 -0.829 1.00 43.31 N ATOM 494 CA ILE A 33 5.696 -6.766 -1.775 1.00 3.23 C ATOM 495 C ILE A 33 6.188 -7.376 -3.099 1.00 0.42 C ATOM 496 O ILE A 33 5.472 -8.154 -3.730 1.00 44.14 O ATOM 497 CB ILE A 33 4.874 -5.486 -2.081 1.00 54.53 C ATOM 498 CG1 ILE A 33 5.808 -4.307 -2.411 1.00 21.14 C ATOM 499 CG2 ILE A 33 3.943 -5.154 -0.914 1.00 43.13 C ATOM 500 CD1 ILE A 33 5.085 -3.013 -2.725 1.00 43.21 C ATOM 0 H ILE A 33 6.837 -5.539 -0.491 1.00 43.31 H new ATOM 0 HA ILE A 33 5.055 -7.493 -1.276 1.00 3.23 H new ATOM 0 HB ILE A 33 4.254 -5.672 -2.958 1.00 54.53 H new ATOM 0 HG12 ILE A 33 6.478 -4.141 -1.567 1.00 21.14 H new ATOM 0 HG13 ILE A 33 6.431 -4.579 -3.263 1.00 21.14 H new ATOM 0 HG21 ILE A 33 3.375 -4.253 -1.147 1.00 43.13 H new ATOM 0 HG22 ILE A 33 3.256 -5.984 -0.749 1.00 43.13 H new ATOM 0 HG23 ILE A 33 4.534 -4.988 -0.013 1.00 43.13 H new ATOM 0 HD11 ILE A 33 5.814 -2.233 -2.946 1.00 43.21 H new ATOM 0 HD12 ILE A 33 4.436 -3.159 -3.589 1.00 43.21 H new ATOM 0 HD13 ILE A 33 4.484 -2.714 -1.866 1.00 43.21 H new ATOM 512 N GLY A 34 7.397 -7.020 -3.521 1.00 41.31 N ATOM 513 CA GLY A 34 7.973 -7.615 -4.722 1.00 74.24 C ATOM 514 C GLY A 34 8.355 -9.079 -4.520 1.00 51.33 C ATOM 515 O GLY A 34 8.140 -9.915 -5.398 1.00 71.44 O ATOM 0 H GLY A 34 7.990 -6.332 -3.057 1.00 41.31 H new ATOM 0 HA2 GLY A 34 7.258 -7.539 -5.541 1.00 74.24 H new ATOM 0 HA3 GLY A 34 8.857 -7.049 -5.017 1.00 74.24 H new ATOM 519 N CYS A 35 8.902 -9.392 -3.344 1.00 61.40 N ATOM 520 CA CYS A 35 9.319 -10.764 -3.017 1.00 70.50 C ATOM 521 C CYS A 35 8.114 -11.701 -2.857 1.00 3.22 C ATOM 522 O CYS A 35 8.148 -12.851 -3.294 1.00 3.25 O ATOM 523 CB CYS A 35 10.157 -10.775 -1.733 1.00 63.42 C ATOM 524 SG CYS A 35 11.637 -9.739 -1.806 1.00 30.32 S ATOM 0 H CYS A 35 9.068 -8.716 -2.599 1.00 61.40 H new ATOM 0 HA CYS A 35 9.922 -11.128 -3.848 1.00 70.50 H new ATOM 0 HB2 CYS A 35 9.534 -10.442 -0.903 1.00 63.42 H new ATOM 0 HB3 CYS A 35 10.455 -11.801 -1.516 1.00 63.42 H new ATOM 0 HG CYS A 35 12.275 -9.813 -0.676 1.00 30.32 H new ATOM 530 N MET A 36 7.047 -11.207 -2.230 1.00 2.54 N ATOM 531 CA MET A 36 5.824 -12.004 -2.040 1.00 73.53 C ATOM 532 C MET A 36 4.876 -11.902 -3.253 1.00 23.14 C ATOM 533 O MET A 36 3.777 -12.449 -3.233 1.00 31.33 O ATOM 534 CB MET A 36 5.090 -11.575 -0.758 1.00 52.52 C ATOM 535 CG MET A 36 4.649 -10.118 -0.746 1.00 73.54 C ATOM 536 SD MET A 36 3.776 -9.659 0.768 1.00 14.21 S ATOM 537 CE MET A 36 2.343 -10.736 0.678 1.00 43.42 C ATOM 0 H MET A 36 6.999 -10.264 -1.845 1.00 2.54 H new ATOM 0 HA MET A 36 6.130 -13.046 -1.944 1.00 73.53 H new ATOM 0 HB2 MET A 36 4.213 -12.209 -0.626 1.00 52.52 H new ATOM 0 HB3 MET A 36 5.743 -11.752 0.097 1.00 52.52 H new ATOM 0 HG2 MET A 36 5.524 -9.478 -0.863 1.00 73.54 H new ATOM 0 HG3 MET A 36 4.001 -9.933 -1.603 1.00 73.54 H new ATOM 0 HE1 MET A 36 1.534 -10.315 1.275 1.00 43.42 H new ATOM 0 HE2 MET A 36 2.020 -10.826 -0.359 1.00 43.42 H new ATOM 0 HE3 MET A 36 2.604 -11.722 1.064 1.00 43.42 H new ATOM 547 N GLY A 37 5.313 -11.198 -4.302 1.00 21.34 N ATOM 548 CA GLY A 37 4.510 -11.065 -5.519 1.00 23.24 C ATOM 549 C GLY A 37 3.173 -10.350 -5.310 1.00 21.42 C ATOM 550 O GLY A 37 2.206 -10.599 -6.031 1.00 32.24 O ATOM 0 H GLY A 37 6.211 -10.715 -4.332 1.00 21.34 H new ATOM 0 HA2 GLY A 37 5.088 -10.520 -6.265 1.00 23.24 H new ATOM 0 HA3 GLY A 37 4.319 -12.058 -5.926 1.00 23.24 H new ATOM 554 N ALA A 38 3.123 -9.435 -4.342 1.00 23.24 N ATOM 555 CA ALA A 38 1.882 -8.724 -3.999 1.00 41.55 C ATOM 556 C ALA A 38 1.577 -7.556 -4.957 1.00 15.44 C ATOM 557 O ALA A 38 0.680 -6.751 -4.699 1.00 44.53 O ATOM 558 CB ALA A 38 1.956 -8.221 -2.560 1.00 21.33 C ATOM 0 H ALA A 38 3.928 -9.165 -3.777 1.00 23.24 H new ATOM 0 HA ALA A 38 1.063 -9.436 -4.103 1.00 41.55 H new ATOM 0 HB1 ALA A 38 1.034 -7.695 -2.311 1.00 21.33 H new ATOM 0 HB2 ALA A 38 2.085 -9.067 -1.885 1.00 21.33 H new ATOM 0 HB3 ALA A 38 2.802 -7.541 -2.455 1.00 21.33 H new ATOM 564 N GLN A 39 2.302 -7.470 -6.075 1.00 64.23 N ATOM 565 CA GLN A 39 2.069 -6.401 -7.059 1.00 21.43 C ATOM 566 C GLN A 39 0.681 -6.546 -7.706 1.00 21.41 C ATOM 567 O GLN A 39 0.045 -5.561 -8.082 1.00 74.10 O ATOM 568 CB GLN A 39 3.162 -6.410 -8.141 1.00 13.25 C ATOM 569 CG GLN A 39 4.582 -6.283 -7.594 1.00 43.04 C ATOM 570 CD GLN A 39 4.773 -5.044 -6.729 1.00 24.44 C ATOM 571 OE1 GLN A 39 5.114 -3.975 -7.217 1.00 62.44 O ATOM 572 NE2 GLN A 39 4.566 -5.182 -5.435 1.00 20.02 N ATOM 0 H GLN A 39 3.049 -8.119 -6.323 1.00 64.23 H new ATOM 0 HA GLN A 39 2.107 -5.447 -6.533 1.00 21.43 H new ATOM 0 HB2 GLN A 39 3.085 -7.335 -8.712 1.00 13.25 H new ATOM 0 HB3 GLN A 39 2.977 -5.591 -8.836 1.00 13.25 H new ATOM 0 HG2 GLN A 39 4.821 -7.170 -7.008 1.00 43.04 H new ATOM 0 HG3 GLN A 39 5.285 -6.252 -8.426 1.00 43.04 H new ATOM 0 HE21 GLN A 39 4.282 -6.086 -5.057 1.00 20.02 H new ATOM 0 HE22 GLN A 39 4.689 -4.385 -4.811 1.00 20.02 H new ATOM 581 N ASN A 40 0.215 -7.789 -7.814 1.00 14.33 N ATOM 582 CA ASN A 40 -1.112 -8.087 -8.365 1.00 53.12 C ATOM 583 C ASN A 40 -2.141 -8.307 -7.242 1.00 50.34 C ATOM 584 O ASN A 40 -3.189 -8.920 -7.456 1.00 35.21 O ATOM 585 CB ASN A 40 -1.034 -9.337 -9.249 1.00 65.20 C ATOM 586 CG ASN A 40 -0.062 -9.177 -10.403 1.00 42.55 C ATOM 587 OD1 ASN A 40 0.128 -8.085 -10.930 1.00 2.43 O ATOM 588 ND2 ASN A 40 0.567 -10.262 -10.804 1.00 62.40 N ATOM 0 H ASN A 40 0.740 -8.615 -7.525 1.00 14.33 H new ATOM 0 HA ASN A 40 -1.436 -7.234 -8.962 1.00 53.12 H new ATOM 0 HB2 ASN A 40 -0.732 -10.189 -8.640 1.00 65.20 H new ATOM 0 HB3 ASN A 40 -2.025 -9.561 -9.643 1.00 65.20 H new ATOM 0 HD21 ASN A 40 1.234 -10.210 -11.574 1.00 62.40 H new ATOM 0 HD22 ASN A 40 0.387 -11.155 -10.345 1.00 62.40 H new ATOM 595 N GLU A 41 -1.839 -7.799 -6.051 1.00 70.13 N ATOM 596 CA GLU A 41 -2.700 -7.990 -4.882 1.00 44.43 C ATOM 597 C GLU A 41 -3.112 -6.638 -4.272 1.00 71.55 C ATOM 598 O GLU A 41 -2.378 -5.651 -4.381 1.00 71.31 O ATOM 599 CB GLU A 41 -1.967 -8.856 -3.849 1.00 34.13 C ATOM 600 CG GLU A 41 -2.823 -9.281 -2.666 1.00 61.11 C ATOM 601 CD GLU A 41 -2.132 -10.310 -1.785 1.00 61.22 C ATOM 602 OE1 GLU A 41 -2.084 -11.499 -2.177 1.00 72.34 O ATOM 603 OE2 GLU A 41 -1.631 -9.946 -0.706 1.00 60.11 O ATOM 0 H GLU A 41 -1.000 -7.249 -5.867 1.00 70.13 H new ATOM 0 HA GLU A 41 -3.613 -8.498 -5.192 1.00 44.43 H new ATOM 0 HB2 GLU A 41 -1.586 -9.748 -4.346 1.00 34.13 H new ATOM 0 HB3 GLU A 41 -1.103 -8.305 -3.478 1.00 34.13 H new ATOM 0 HG2 GLU A 41 -3.071 -8.404 -2.068 1.00 61.11 H new ATOM 0 HG3 GLU A 41 -3.763 -9.694 -3.032 1.00 61.11 H new ATOM 610 N SER A 42 -4.287 -6.593 -3.641 1.00 30.43 N ATOM 611 CA SER A 42 -4.827 -5.334 -3.105 1.00 51.33 C ATOM 612 C SER A 42 -4.133 -4.923 -1.801 1.00 63.24 C ATOM 613 O SER A 42 -3.604 -5.763 -1.069 1.00 62.12 O ATOM 614 CB SER A 42 -6.341 -5.442 -2.865 1.00 10.31 C ATOM 615 OG SER A 42 -6.638 -6.316 -1.785 1.00 55.34 O ATOM 0 H SER A 42 -4.883 -7.407 -3.487 1.00 30.43 H new ATOM 0 HA SER A 42 -4.634 -4.566 -3.854 1.00 51.33 H new ATOM 0 HB2 SER A 42 -6.748 -4.453 -2.656 1.00 10.31 H new ATOM 0 HB3 SER A 42 -6.829 -5.803 -3.771 1.00 10.31 H new ATOM 0 HG SER A 42 -7.609 -6.361 -1.658 1.00 55.34 H new ATOM 621 N LEU A 43 -4.159 -3.619 -1.516 1.00 31.34 N ATOM 622 CA LEU A 43 -3.528 -3.058 -0.312 1.00 52.13 C ATOM 623 C LEU A 43 -3.990 -3.770 0.968 1.00 21.41 C ATOM 624 O LEU A 43 -3.185 -4.059 1.856 1.00 43.44 O ATOM 625 CB LEU A 43 -3.835 -1.555 -0.206 1.00 10.33 C ATOM 626 CG LEU A 43 -3.280 -0.687 -1.348 1.00 52.30 C ATOM 627 CD1 LEU A 43 -3.752 0.758 -1.207 1.00 44.42 C ATOM 628 CD2 LEU A 43 -1.754 -0.755 -1.387 1.00 4.31 C ATOM 0 H LEU A 43 -4.614 -2.923 -2.107 1.00 31.34 H new ATOM 0 HA LEU A 43 -2.453 -3.211 -0.409 1.00 52.13 H new ATOM 0 HB2 LEU A 43 -4.916 -1.424 -0.165 1.00 10.33 H new ATOM 0 HB3 LEU A 43 -3.433 -1.185 0.737 1.00 10.33 H new ATOM 0 HG LEU A 43 -3.663 -1.080 -2.290 1.00 52.30 H new ATOM 0 HD11 LEU A 43 -3.348 1.354 -2.025 1.00 44.42 H new ATOM 0 HD12 LEU A 43 -4.841 0.790 -1.238 1.00 44.42 H new ATOM 0 HD13 LEU A 43 -3.405 1.163 -0.257 1.00 44.42 H new ATOM 0 HD21 LEU A 43 -1.383 -0.134 -2.202 1.00 4.31 H new ATOM 0 HD22 LEU A 43 -1.349 -0.393 -0.442 1.00 4.31 H new ATOM 0 HD23 LEU A 43 -1.440 -1.787 -1.545 1.00 4.31 H new ATOM 640 N GLU A 44 -5.290 -4.053 1.059 1.00 44.20 N ATOM 641 CA GLU A 44 -5.852 -4.710 2.244 1.00 73.42 C ATOM 642 C GLU A 44 -5.305 -6.134 2.424 1.00 62.44 C ATOM 643 O GLU A 44 -4.881 -6.508 3.517 1.00 70.13 O ATOM 644 CB GLU A 44 -7.384 -4.743 2.167 1.00 63.31 C ATOM 645 CG GLU A 44 -8.044 -5.401 3.377 1.00 72.01 C ATOM 646 CD GLU A 44 -9.566 -5.364 3.329 1.00 22.33 C ATOM 647 OE1 GLU A 44 -10.165 -6.185 2.606 1.00 64.12 O ATOM 648 OE2 GLU A 44 -10.167 -4.517 4.021 1.00 42.14 O ATOM 0 H GLU A 44 -5.972 -3.840 0.331 1.00 44.20 H new ATOM 0 HA GLU A 44 -5.548 -4.124 3.111 1.00 73.42 H new ATOM 0 HB2 GLU A 44 -7.756 -3.723 2.071 1.00 63.31 H new ATOM 0 HB3 GLU A 44 -7.683 -5.278 1.265 1.00 63.31 H new ATOM 0 HG2 GLU A 44 -7.715 -6.438 3.442 1.00 72.01 H new ATOM 0 HG3 GLU A 44 -7.704 -4.901 4.284 1.00 72.01 H new ATOM 655 N GLN A 45 -5.312 -6.923 1.351 1.00 2.15 N ATOM 656 CA GLN A 45 -4.830 -8.309 1.413 1.00 65.52 C ATOM 657 C GLN A 45 -3.359 -8.374 1.850 1.00 3.42 C ATOM 658 O GLN A 45 -2.993 -9.172 2.720 1.00 24.44 O ATOM 659 CB GLN A 45 -5.008 -8.999 0.056 1.00 3.05 C ATOM 660 CG GLN A 45 -6.461 -9.102 -0.394 1.00 31.54 C ATOM 661 CD GLN A 45 -6.616 -9.750 -1.761 1.00 65.22 C ATOM 662 OE1 GLN A 45 -5.822 -10.595 -2.161 1.00 32.34 O ATOM 663 NE2 GLN A 45 -7.636 -9.351 -2.492 1.00 33.10 N ATOM 0 H GLN A 45 -5.643 -6.632 0.431 1.00 2.15 H new ATOM 0 HA GLN A 45 -5.426 -8.833 2.160 1.00 65.52 H new ATOM 0 HB2 GLN A 45 -4.442 -8.451 -0.697 1.00 3.05 H new ATOM 0 HB3 GLN A 45 -4.582 -10.001 0.109 1.00 3.05 H new ATOM 0 HG2 GLN A 45 -7.023 -9.678 0.341 1.00 31.54 H new ATOM 0 HG3 GLN A 45 -6.899 -8.104 -0.419 1.00 31.54 H new ATOM 0 HE21 GLN A 45 -8.278 -8.646 -2.130 1.00 33.10 H new ATOM 0 HE22 GLN A 45 -7.784 -9.747 -3.420 1.00 33.10 H new ATOM 672 N GLY A 46 -2.523 -7.532 1.248 1.00 21.55 N ATOM 673 CA GLY A 46 -1.115 -7.468 1.626 1.00 30.21 C ATOM 674 C GLY A 46 -0.908 -7.033 3.076 1.00 33.24 C ATOM 675 O GLY A 46 -0.115 -7.634 3.810 1.00 74.30 O ATOM 0 H GLY A 46 -2.793 -6.890 0.503 1.00 21.55 H new ATOM 0 HA2 GLY A 46 -0.659 -8.447 1.477 1.00 30.21 H new ATOM 0 HA3 GLY A 46 -0.598 -6.772 0.966 1.00 30.21 H new ATOM 679 N ALA A 47 -1.628 -5.990 3.492 1.00 11.31 N ATOM 680 CA ALA A 47 -1.577 -5.511 4.880 1.00 23.44 C ATOM 681 C ALA A 47 -1.984 -6.617 5.863 1.00 33.31 C ATOM 682 O ALA A 47 -1.261 -6.918 6.815 1.00 64.44 O ATOM 683 CB ALA A 47 -2.479 -4.294 5.048 1.00 50.15 C ATOM 0 H ALA A 47 -2.255 -5.458 2.889 1.00 11.31 H new ATOM 0 HA ALA A 47 -0.549 -5.225 5.104 1.00 23.44 H new ATOM 0 HB1 ALA A 47 -2.434 -3.947 6.080 1.00 50.15 H new ATOM 0 HB2 ALA A 47 -2.144 -3.498 4.383 1.00 50.15 H new ATOM 0 HB3 ALA A 47 -3.505 -4.565 4.801 1.00 50.15 H new ATOM 689 N ASN A 48 -3.143 -7.223 5.613 1.00 42.32 N ATOM 690 CA ASN A 48 -3.649 -8.329 6.436 1.00 30.03 C ATOM 691 C ASN A 48 -2.642 -9.488 6.527 1.00 12.35 C ATOM 692 O ASN A 48 -2.565 -10.168 7.550 1.00 62.23 O ATOM 693 CB ASN A 48 -4.988 -8.834 5.885 1.00 14.44 C ATOM 694 CG ASN A 48 -6.109 -7.830 6.084 1.00 1.42 C ATOM 695 OD1 ASN A 48 -6.133 -7.095 7.067 1.00 65.44 O ATOM 696 ND2 ASN A 48 -7.045 -7.781 5.158 1.00 43.05 N ATOM 0 H ASN A 48 -3.757 -6.966 4.840 1.00 42.32 H new ATOM 0 HA ASN A 48 -3.797 -7.943 7.444 1.00 30.03 H new ATOM 0 HB2 ASN A 48 -4.882 -9.051 4.822 1.00 14.44 H new ATOM 0 HB3 ASN A 48 -5.251 -9.771 6.377 1.00 14.44 H new ATOM 0 HD21 ASN A 48 -7.816 -7.120 5.247 1.00 43.05 H new ATOM 0 HD22 ASN A 48 -6.998 -8.404 4.352 1.00 43.05 H new ATOM 703 N ALA A 49 -1.876 -9.708 5.457 1.00 53.01 N ATOM 704 CA ALA A 49 -0.827 -10.738 5.453 1.00 12.40 C ATOM 705 C ALA A 49 0.335 -10.359 6.387 1.00 75.42 C ATOM 706 O ALA A 49 0.932 -11.215 7.038 1.00 1.52 O ATOM 707 CB ALA A 49 -0.311 -10.967 4.038 1.00 12.31 C ATOM 0 H ALA A 49 -1.959 -9.190 4.582 1.00 53.01 H new ATOM 0 HA ALA A 49 -1.269 -11.663 5.823 1.00 12.40 H new ATOM 0 HB1 ALA A 49 0.465 -11.732 4.053 1.00 12.31 H new ATOM 0 HB2 ALA A 49 -1.132 -11.295 3.400 1.00 12.31 H new ATOM 0 HB3 ALA A 49 0.104 -10.038 3.647 1.00 12.31 H new ATOM 713 N HIS A 50 0.649 -9.065 6.444 1.00 72.12 N ATOM 714 CA HIS A 50 1.714 -8.557 7.322 1.00 15.21 C ATOM 715 C HIS A 50 1.162 -8.157 8.705 1.00 62.34 C ATOM 716 O HIS A 50 1.886 -7.613 9.538 1.00 51.53 O ATOM 717 CB HIS A 50 2.414 -7.358 6.665 1.00 24.10 C ATOM 718 CG HIS A 50 3.191 -7.703 5.425 1.00 14.40 C ATOM 719 ND1 HIS A 50 4.459 -7.221 5.172 1.00 64.03 N ATOM 720 CD2 HIS A 50 2.873 -8.476 4.355 1.00 15.43 C ATOM 721 CE1 HIS A 50 4.882 -7.677 4.010 1.00 30.02 C ATOM 722 NE2 HIS A 50 3.942 -8.441 3.493 1.00 21.54 N ATOM 0 H HIS A 50 0.182 -8.345 5.893 1.00 72.12 H new ATOM 0 HA HIS A 50 2.437 -9.359 7.469 1.00 15.21 H new ATOM 0 HB2 HIS A 50 1.665 -6.607 6.414 1.00 24.10 H new ATOM 0 HB3 HIS A 50 3.090 -6.904 7.390 1.00 24.10 H new ATOM 0 HD2 HIS A 50 1.950 -9.018 4.209 1.00 15.43 H new ATOM 0 HE1 HIS A 50 5.839 -7.461 3.558 1.00 30.02 H new ATOM 0 HE2 HIS A 50 3.999 -8.927 2.598 1.00 21.54 H new ATOM 731 N GLY A 51 -0.124 -8.429 8.934 1.00 74.43 N ATOM 732 CA GLY A 51 -0.755 -8.124 10.216 1.00 32.24 C ATOM 733 C GLY A 51 -0.853 -6.627 10.512 1.00 23.10 C ATOM 734 O GLY A 51 -0.736 -6.203 11.664 1.00 11.24 O ATOM 0 H GLY A 51 -0.746 -8.859 8.249 1.00 74.43 H new ATOM 0 HA2 GLY A 51 -1.756 -8.554 10.230 1.00 32.24 H new ATOM 0 HA3 GLY A 51 -0.190 -8.607 11.013 1.00 32.24 H new ATOM 738 N LEU A 52 -1.073 -5.830 9.472 1.00 40.50 N ATOM 739 CA LEU A 52 -1.140 -4.367 9.602 1.00 0.54 C ATOM 740 C LEU A 52 -2.586 -3.853 9.573 1.00 30.12 C ATOM 741 O LEU A 52 -3.497 -4.545 9.112 1.00 50.32 O ATOM 742 CB LEU A 52 -0.351 -3.712 8.464 1.00 75.20 C ATOM 743 CG LEU A 52 1.122 -4.133 8.352 1.00 51.23 C ATOM 744 CD1 LEU A 52 1.764 -3.490 7.130 1.00 44.15 C ATOM 745 CD2 LEU A 52 1.888 -3.771 9.625 1.00 4.01 C ATOM 0 H LEU A 52 -1.210 -6.170 8.520 1.00 40.50 H new ATOM 0 HA LEU A 52 -0.707 -4.103 10.567 1.00 0.54 H new ATOM 0 HB2 LEU A 52 -0.849 -3.941 7.522 1.00 75.20 H new ATOM 0 HB3 LEU A 52 -0.393 -2.630 8.592 1.00 75.20 H new ATOM 0 HG LEU A 52 1.164 -5.216 8.233 1.00 51.23 H new ATOM 0 HD11 LEU A 52 2.808 -3.797 7.063 1.00 44.15 H new ATOM 0 HD12 LEU A 52 1.234 -3.807 6.232 1.00 44.15 H new ATOM 0 HD13 LEU A 52 1.710 -2.405 7.219 1.00 44.15 H new ATOM 0 HD21 LEU A 52 2.929 -4.078 9.523 1.00 4.01 H new ATOM 0 HD22 LEU A 52 1.842 -2.694 9.784 1.00 4.01 H new ATOM 0 HD23 LEU A 52 1.440 -4.283 10.477 1.00 4.01 H new ATOM 757 N ASN A 53 -2.785 -2.632 10.068 1.00 3.31 N ATOM 758 CA ASN A 53 -4.087 -1.965 9.983 1.00 71.22 C ATOM 759 C ASN A 53 -4.237 -1.266 8.622 1.00 40.24 C ATOM 760 O ASN A 53 -3.648 -0.206 8.388 1.00 12.30 O ATOM 761 CB ASN A 53 -4.247 -0.938 11.119 1.00 43.22 C ATOM 762 CG ASN A 53 -5.625 -0.285 11.127 1.00 22.34 C ATOM 763 OD1 ASN A 53 -6.323 -0.267 10.125 1.00 13.32 O ATOM 764 ND2 ASN A 53 -6.012 0.290 12.245 1.00 25.30 N ATOM 0 H ASN A 53 -2.062 -2.083 10.533 1.00 3.31 H new ATOM 0 HA ASN A 53 -4.866 -2.721 10.084 1.00 71.22 H new ATOM 0 HB2 ASN A 53 -4.077 -1.431 12.076 1.00 43.22 H new ATOM 0 HB3 ASN A 53 -3.484 -0.167 11.017 1.00 43.22 H new ATOM 0 HD21 ASN A 53 -6.914 0.765 12.289 1.00 25.30 H new ATOM 0 HD22 ASN A 53 -5.410 0.261 13.068 1.00 25.30 H new ATOM 771 N VAL A 54 -5.032 -1.859 7.731 1.00 5.52 N ATOM 772 CA VAL A 54 -5.265 -1.287 6.398 1.00 31.11 C ATOM 773 C VAL A 54 -5.856 0.135 6.478 1.00 10.24 C ATOM 774 O VAL A 54 -5.537 0.992 5.653 1.00 35.41 O ATOM 775 CB VAL A 54 -6.195 -2.196 5.551 1.00 54.51 C ATOM 776 CG1 VAL A 54 -7.540 -2.408 6.244 1.00 52.24 C ATOM 777 CG2 VAL A 54 -6.387 -1.617 4.149 1.00 40.30 C ATOM 0 H VAL A 54 -5.526 -2.734 7.905 1.00 5.52 H new ATOM 0 HA VAL A 54 -4.292 -1.225 5.910 1.00 31.11 H new ATOM 0 HB VAL A 54 -5.715 -3.170 5.454 1.00 54.51 H new ATOM 0 HG11 VAL A 54 -8.170 -3.049 5.627 1.00 52.24 H new ATOM 0 HG12 VAL A 54 -7.380 -2.881 7.213 1.00 52.24 H new ATOM 0 HG13 VAL A 54 -8.031 -1.446 6.387 1.00 52.24 H new ATOM 0 HG21 VAL A 54 -7.042 -2.270 3.572 1.00 40.30 H new ATOM 0 HG22 VAL A 54 -6.836 -0.626 4.223 1.00 40.30 H new ATOM 0 HG23 VAL A 54 -5.420 -1.541 3.651 1.00 40.30 H new ATOM 787 N GLU A 55 -6.693 0.383 7.487 1.00 44.21 N ATOM 788 CA GLU A 55 -7.321 1.696 7.675 1.00 4.32 C ATOM 789 C GLU A 55 -6.256 2.788 7.885 1.00 24.22 C ATOM 790 O GLU A 55 -6.302 3.853 7.263 1.00 13.40 O ATOM 791 CB GLU A 55 -8.267 1.661 8.888 1.00 14.41 C ATOM 792 CG GLU A 55 -9.304 0.537 8.855 1.00 12.24 C ATOM 793 CD GLU A 55 -10.204 0.573 7.628 1.00 32.14 C ATOM 794 OE1 GLU A 55 -10.871 1.604 7.402 1.00 35.15 O ATOM 795 OE2 GLU A 55 -10.273 -0.441 6.900 1.00 61.45 O ATOM 0 H GLU A 55 -6.953 -0.309 8.189 1.00 44.21 H new ATOM 0 HA GLU A 55 -7.891 1.931 6.776 1.00 4.32 H new ATOM 0 HB2 GLU A 55 -7.670 1.560 9.795 1.00 14.41 H new ATOM 0 HB3 GLU A 55 -8.788 2.616 8.954 1.00 14.41 H new ATOM 0 HG2 GLU A 55 -8.788 -0.423 8.889 1.00 12.24 H new ATOM 0 HG3 GLU A 55 -9.922 0.598 9.751 1.00 12.24 H new ATOM 802 N ASP A 56 -5.284 2.502 8.753 1.00 41.11 N ATOM 803 CA ASP A 56 -4.220 3.458 9.072 1.00 53.23 C ATOM 804 C ASP A 56 -3.284 3.672 7.865 1.00 55.42 C ATOM 805 O ASP A 56 -2.754 4.770 7.665 1.00 31.01 O ATOM 806 CB ASP A 56 -3.416 2.975 10.289 1.00 63.43 C ATOM 807 CG ASP A 56 -2.541 4.071 10.883 1.00 53.03 C ATOM 808 OD1 ASP A 56 -3.065 4.887 11.672 1.00 23.43 O ATOM 809 OD2 ASP A 56 -1.336 4.126 10.567 1.00 12.11 O ATOM 0 H ASP A 56 -5.211 1.614 9.249 1.00 41.11 H new ATOM 0 HA ASP A 56 -4.686 4.413 9.312 1.00 53.23 H new ATOM 0 HB2 ASP A 56 -4.103 2.610 11.052 1.00 63.43 H new ATOM 0 HB3 ASP A 56 -2.789 2.133 9.995 1.00 63.43 H new ATOM 814 N ILE A 57 -3.087 2.618 7.066 1.00 41.35 N ATOM 815 CA ILE A 57 -2.280 2.711 5.843 1.00 64.25 C ATOM 816 C ILE A 57 -2.927 3.663 4.823 1.00 62.43 C ATOM 817 O ILE A 57 -2.291 4.606 4.344 1.00 15.41 O ATOM 818 CB ILE A 57 -2.077 1.319 5.182 1.00 33.54 C ATOM 819 CG1 ILE A 57 -1.394 0.355 6.164 1.00 34.31 C ATOM 820 CG2 ILE A 57 -1.263 1.441 3.893 1.00 45.33 C ATOM 821 CD1 ILE A 57 -1.151 -1.029 5.596 1.00 30.10 C ATOM 0 H ILE A 57 -3.474 1.691 7.243 1.00 41.35 H new ATOM 0 HA ILE A 57 -1.308 3.105 6.139 1.00 64.25 H new ATOM 0 HB ILE A 57 -3.057 0.916 4.925 1.00 33.54 H new ATOM 0 HG12 ILE A 57 -0.440 0.783 6.474 1.00 34.31 H new ATOM 0 HG13 ILE A 57 -2.010 0.267 7.059 1.00 34.31 H new ATOM 0 HG21 ILE A 57 -1.134 0.454 3.449 1.00 45.33 H new ATOM 0 HG22 ILE A 57 -1.788 2.089 3.191 1.00 45.33 H new ATOM 0 HG23 ILE A 57 -0.286 1.867 4.119 1.00 45.33 H new ATOM 0 HD11 ILE A 57 -0.666 -1.651 6.348 1.00 30.10 H new ATOM 0 HD12 ILE A 57 -2.103 -1.478 5.312 1.00 30.10 H new ATOM 0 HD13 ILE A 57 -0.509 -0.954 4.718 1.00 30.10 H new ATOM 833 N LEU A 58 -4.202 3.418 4.511 1.00 21.23 N ATOM 834 CA LEU A 58 -4.951 4.268 3.574 1.00 25.30 C ATOM 835 C LEU A 58 -4.918 5.736 4.019 1.00 61.41 C ATOM 836 O LEU A 58 -4.840 6.650 3.195 1.00 23.14 O ATOM 837 CB LEU A 58 -6.404 3.787 3.462 1.00 51.21 C ATOM 838 CG LEU A 58 -6.579 2.327 3.013 1.00 11.24 C ATOM 839 CD1 LEU A 58 -8.060 1.967 2.906 1.00 61.12 C ATOM 840 CD2 LEU A 58 -5.855 2.076 1.691 1.00 1.32 C ATOM 0 H LEU A 58 -4.740 2.639 4.892 1.00 21.23 H new ATOM 0 HA LEU A 58 -4.475 4.193 2.596 1.00 25.30 H new ATOM 0 HB2 LEU A 58 -6.887 3.912 4.431 1.00 51.21 H new ATOM 0 HB3 LEU A 58 -6.930 4.432 2.758 1.00 51.21 H new ATOM 0 HG LEU A 58 -6.131 1.681 3.768 1.00 11.24 H new ATOM 0 HD11 LEU A 58 -8.160 0.930 2.587 1.00 61.12 H new ATOM 0 HD12 LEU A 58 -8.537 2.095 3.878 1.00 61.12 H new ATOM 0 HD13 LEU A 58 -8.541 2.619 2.177 1.00 61.12 H new ATOM 0 HD21 LEU A 58 -5.992 1.037 1.393 1.00 1.32 H new ATOM 0 HD22 LEU A 58 -6.264 2.731 0.922 1.00 1.32 H new ATOM 0 HD23 LEU A 58 -4.791 2.281 1.814 1.00 1.32 H new ATOM 852 N ARG A 59 -4.975 5.940 5.332 1.00 71.42 N ATOM 853 CA ARG A 59 -4.838 7.267 5.937 1.00 54.13 C ATOM 854 C ARG A 59 -3.576 7.990 5.428 1.00 55.13 C ATOM 855 O ARG A 59 -3.652 9.092 4.884 1.00 54.00 O ATOM 856 CB ARG A 59 -4.761 7.113 7.463 1.00 71.03 C ATOM 857 CG ARG A 59 -4.418 8.397 8.220 1.00 64.04 C ATOM 858 CD ARG A 59 -3.645 8.095 9.503 1.00 74.24 C ATOM 859 NE ARG A 59 -2.384 7.400 9.221 1.00 44.12 N ATOM 860 CZ ARG A 59 -1.214 7.788 9.655 1.00 54.14 C ATOM 861 NH1 ARG A 59 -1.109 8.783 10.476 1.00 64.15 N ATOM 862 NH2 ARG A 59 -0.145 7.161 9.286 1.00 20.30 N ATOM 0 H ARG A 59 -5.118 5.191 6.010 1.00 71.42 H new ATOM 0 HA ARG A 59 -5.704 7.867 5.657 1.00 54.13 H new ATOM 0 HB2 ARG A 59 -5.719 6.739 7.825 1.00 71.03 H new ATOM 0 HB3 ARG A 59 -4.013 6.357 7.701 1.00 71.03 H new ATOM 0 HG2 ARG A 59 -3.825 9.051 7.581 1.00 64.04 H new ATOM 0 HG3 ARG A 59 -5.335 8.934 8.463 1.00 64.04 H new ATOM 0 HD2 ARG A 59 -3.438 9.025 10.032 1.00 74.24 H new ATOM 0 HD3 ARG A 59 -4.259 7.483 10.163 1.00 74.24 H new ATOM 0 HE ARG A 59 -2.423 6.557 8.648 1.00 44.12 H new ATOM 0 HH11 ARG A 59 -1.945 9.274 10.792 1.00 64.15 H new ATOM 0 HH12 ARG A 59 -0.190 9.076 10.807 1.00 64.15 H new ATOM 0 HH21 ARG A 59 -0.214 6.362 8.655 1.00 20.30 H new ATOM 0 HH22 ARG A 59 0.767 7.465 9.626 1.00 20.30 H new ATOM 876 N ASP A 60 -2.415 7.348 5.592 1.00 11.21 N ATOM 877 CA ASP A 60 -1.133 7.963 5.229 1.00 54.22 C ATOM 878 C ASP A 60 -0.960 8.046 3.699 1.00 20.10 C ATOM 879 O ASP A 60 -0.351 8.987 3.181 1.00 41.42 O ATOM 880 CB ASP A 60 0.029 7.185 5.869 1.00 32.20 C ATOM 881 CG ASP A 60 1.336 7.966 5.858 1.00 34.00 C ATOM 882 OD1 ASP A 60 1.297 9.202 6.053 1.00 60.15 O ATOM 883 OD2 ASP A 60 2.410 7.352 5.684 1.00 70.33 O ATOM 0 H ASP A 60 -2.336 6.405 5.973 1.00 11.21 H new ATOM 0 HA ASP A 60 -1.126 8.983 5.614 1.00 54.22 H new ATOM 0 HB2 ASP A 60 -0.230 6.933 6.897 1.00 32.20 H new ATOM 0 HB3 ASP A 60 0.168 6.244 5.336 1.00 32.20 H new ATOM 888 N LEU A 61 -1.511 7.064 2.983 1.00 70.44 N ATOM 889 CA LEU A 61 -1.468 7.051 1.514 1.00 4.03 C ATOM 890 C LEU A 61 -2.187 8.270 0.912 1.00 24.04 C ATOM 891 O LEU A 61 -1.646 8.959 0.048 1.00 42.22 O ATOM 892 CB LEU A 61 -2.092 5.758 0.969 1.00 70.13 C ATOM 893 CG LEU A 61 -1.325 4.467 1.294 1.00 64.32 C ATOM 894 CD1 LEU A 61 -2.055 3.249 0.738 1.00 14.41 C ATOM 895 CD2 LEU A 61 0.099 4.538 0.746 1.00 25.31 C ATOM 0 H LEU A 61 -1.994 6.265 3.394 1.00 70.44 H new ATOM 0 HA LEU A 61 -0.419 7.098 1.220 1.00 4.03 H new ATOM 0 HB2 LEU A 61 -3.104 5.668 1.364 1.00 70.13 H new ATOM 0 HB3 LEU A 61 -2.180 5.845 -0.114 1.00 70.13 H new ATOM 0 HG LEU A 61 -1.272 4.365 2.378 1.00 64.32 H new ATOM 0 HD11 LEU A 61 -1.494 2.347 0.980 1.00 14.41 H new ATOM 0 HD12 LEU A 61 -3.049 3.187 1.180 1.00 14.41 H new ATOM 0 HD13 LEU A 61 -2.144 3.341 -0.344 1.00 14.41 H new ATOM 0 HD21 LEU A 61 0.627 3.615 0.985 1.00 25.31 H new ATOM 0 HD22 LEU A 61 0.067 4.667 -0.336 1.00 25.31 H new ATOM 0 HD23 LEU A 61 0.621 5.382 1.197 1.00 25.31 H new ATOM 907 N ASN A 62 -3.410 8.534 1.367 1.00 71.23 N ATOM 908 CA ASN A 62 -4.163 9.705 0.901 1.00 33.22 C ATOM 909 C ASN A 62 -3.572 11.007 1.468 1.00 33.54 C ATOM 910 O ASN A 62 -3.690 12.077 0.860 1.00 12.02 O ATOM 911 CB ASN A 62 -5.650 9.576 1.262 1.00 31.10 C ATOM 912 CG ASN A 62 -6.341 8.494 0.447 1.00 62.43 C ATOM 913 OD1 ASN A 62 -6.849 8.748 -0.640 1.00 73.23 O ATOM 914 ND2 ASN A 62 -6.377 7.283 0.961 1.00 20.13 N ATOM 0 H ASN A 62 -3.901 7.960 2.053 1.00 71.23 H new ATOM 0 HA ASN A 62 -4.079 9.746 -0.185 1.00 33.22 H new ATOM 0 HB2 ASN A 62 -5.747 9.348 2.324 1.00 31.10 H new ATOM 0 HB3 ASN A 62 -6.148 10.531 1.094 1.00 31.10 H new ATOM 0 HD21 ASN A 62 -6.836 6.527 0.453 1.00 20.13 H new ATOM 0 HD22 ASN A 62 -5.946 7.101 1.867 1.00 20.13 H new ATOM 921 N ALA A 63 -2.922 10.913 2.627 1.00 62.44 N ATOM 922 CA ALA A 63 -2.206 12.055 3.206 1.00 1.15 C ATOM 923 C ALA A 63 -1.075 12.535 2.277 1.00 53.33 C ATOM 924 O ALA A 63 -0.655 13.692 2.340 1.00 71.14 O ATOM 925 CB ALA A 63 -1.653 11.695 4.581 1.00 73.22 C ATOM 0 H ALA A 63 -2.875 10.060 3.185 1.00 62.44 H new ATOM 0 HA ALA A 63 -2.916 12.875 3.318 1.00 1.15 H new ATOM 0 HB1 ALA A 63 -1.125 12.553 4.997 1.00 73.22 H new ATOM 0 HB2 ALA A 63 -2.474 11.419 5.243 1.00 73.22 H new ATOM 0 HB3 ALA A 63 -0.964 10.855 4.488 1.00 73.22 H new ATOM 931 N LEU A 64 -0.589 11.636 1.416 1.00 65.35 N ATOM 932 CA LEU A 64 0.419 11.986 0.400 1.00 31.13 C ATOM 933 C LEU A 64 -0.136 12.991 -0.620 1.00 74.24 C ATOM 934 O LEU A 64 0.612 13.769 -1.208 1.00 63.04 O ATOM 935 CB LEU A 64 0.900 10.729 -0.338 1.00 40.51 C ATOM 936 CG LEU A 64 1.638 9.692 0.520 1.00 64.44 C ATOM 937 CD1 LEU A 64 1.954 8.446 -0.302 1.00 71.41 C ATOM 938 CD2 LEU A 64 2.918 10.288 1.105 1.00 32.02 C ATOM 0 H LEU A 64 -0.876 10.657 1.399 1.00 65.35 H new ATOM 0 HA LEU A 64 1.258 12.447 0.922 1.00 31.13 H new ATOM 0 HB2 LEU A 64 0.036 10.246 -0.795 1.00 40.51 H new ATOM 0 HB3 LEU A 64 1.559 11.037 -1.149 1.00 40.51 H new ATOM 0 HG LEU A 64 0.987 9.405 1.346 1.00 64.44 H new ATOM 0 HD11 LEU A 64 2.477 7.721 0.322 1.00 71.41 H new ATOM 0 HD12 LEU A 64 1.026 8.007 -0.668 1.00 71.41 H new ATOM 0 HD13 LEU A 64 2.585 8.719 -1.148 1.00 71.41 H new ATOM 0 HD21 LEU A 64 3.426 9.537 1.710 1.00 32.02 H new ATOM 0 HD22 LEU A 64 3.574 10.606 0.295 1.00 32.02 H new ATOM 0 HD23 LEU A 64 2.668 11.147 1.728 1.00 32.02 H new ATOM 950 N ALA A 65 -1.448 12.949 -0.844 1.00 54.35 N ATOM 951 CA ALA A 65 -2.110 13.881 -1.762 1.00 41.34 C ATOM 952 C ALA A 65 -2.450 15.208 -1.069 1.00 10.31 C ATOM 953 O ALA A 65 -2.375 16.276 -1.677 1.00 22.10 O ATOM 954 CB ALA A 65 -3.370 13.242 -2.334 1.00 64.33 C ATOM 0 H ALA A 65 -2.077 12.279 -0.402 1.00 54.35 H new ATOM 0 HA ALA A 65 -1.419 14.102 -2.575 1.00 41.34 H new ATOM 0 HB1 ALA A 65 -3.856 13.941 -3.015 1.00 64.33 H new ATOM 0 HB2 ALA A 65 -3.104 12.334 -2.875 1.00 64.33 H new ATOM 0 HB3 ALA A 65 -4.053 12.993 -1.522 1.00 64.33 H new