USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 473 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 34 GLN : amide:sc= 2.12 K(o=2.6,f=-13!) USER MOD Set 1.2: A 65 LYS NZ :NH3+ 142:sc= 0.485 (180deg=-1.89) USER MOD Set 2.1: A 29 HIS : no HD1:sc= -0.824! C(o=-0.79!,f=-6.2!) USER MOD Set 2.2: A 31 SER OG : rot 105:sc= 0.0341 USER MOD Set 3.1: A 3 GLN : amide:sc= 0.601 K(o=1.2,f=0.0074) USER MOD Set 3.2: A 48 THR OG1 : rot 180:sc= 0.556 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 173:sc= -0.0381 (180deg=-0.139) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -147:sc= 1.06 (180deg=-0.0457) USER MOD Single : A 10 ASN : amide:sc= -0.191 K(o=-0.19,f=-7.8!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=-0.28) USER MOD Single : A 39 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0387) USER MOD Single : A 40 SER OG : rot 180:sc= 0.0105 USER MOD Single : A 45 GLN :FLIP amide:sc= -1.56 F(o=-2.6!,f=-1.6) USER MOD Single : A 55 GLN : amide:sc= -0.812 X(o=-0.81,f=-0.65) USER MOD Single : A 59 GLN : amide:sc= 0.981 K(o=0.98,f=-0.024) USER MOD Single : A 62 ASN :FLIP amide:sc= -0.118 F(o=-2.6!,f=-0.12) USER MOD Single : A 64 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 0.882 -2.010 1.663 1.00 24.32 N ATOM 2 CA MET A 1 0.727 -2.914 0.502 1.00 1.13 C ATOM 3 C MET A 1 1.949 -2.827 -0.407 1.00 51.44 C ATOM 4 O MET A 1 2.264 -1.761 -0.939 1.00 30.12 O ATOM 5 CB MET A 1 -0.554 -2.576 -0.278 1.00 32.40 C ATOM 6 CG MET A 1 -0.628 -1.137 -0.769 1.00 60.32 C ATOM 7 SD MET A 1 -2.148 -0.789 -1.672 1.00 3.23 S ATOM 8 CE MET A 1 -1.887 0.926 -2.122 1.00 41.20 C ATOM 0 H1 MET A 1 -0.003 -1.990 2.208 1.00 24.32 H new ATOM 0 H2 MET A 1 1.654 -2.353 2.269 1.00 24.32 H new ATOM 0 H3 MET A 1 1.104 -1.051 1.329 1.00 24.32 H new ATOM 0 HA MET A 1 0.643 -3.937 0.869 1.00 1.13 H new ATOM 0 HB2 MET A 1 -0.630 -3.244 -1.136 1.00 32.40 H new ATOM 0 HB3 MET A 1 -1.416 -2.775 0.359 1.00 32.40 H new ATOM 0 HG2 MET A 1 -0.554 -0.462 0.084 1.00 60.32 H new ATOM 0 HG3 MET A 1 0.227 -0.932 -1.413 1.00 60.32 H new ATOM 0 HE1 MET A 1 -2.745 1.288 -2.688 1.00 41.20 H new ATOM 0 HE2 MET A 1 -1.769 1.525 -1.219 1.00 41.20 H new ATOM 0 HE3 MET A 1 -0.988 1.009 -2.733 1.00 41.20 H new ATOM 20 N GLU A 2 2.646 -3.942 -0.583 1.00 75.32 N ATOM 21 CA GLU A 2 3.849 -3.943 -1.400 1.00 70.20 C ATOM 22 C GLU A 2 3.513 -4.285 -2.840 1.00 11.10 C ATOM 23 O GLU A 2 3.163 -5.417 -3.150 1.00 33.34 O ATOM 24 CB GLU A 2 4.875 -4.931 -0.848 1.00 65.21 C ATOM 25 CG GLU A 2 5.295 -4.629 0.580 1.00 53.11 C ATOM 26 CD GLU A 2 5.788 -3.206 0.755 1.00 0.13 C ATOM 27 OE1 GLU A 2 6.644 -2.764 -0.043 1.00 51.42 O ATOM 28 OE2 GLU A 2 5.327 -2.528 1.695 1.00 61.35 O ATOM 0 H GLU A 2 2.402 -4.845 -0.177 1.00 75.32 H new ATOM 0 HA GLU A 2 4.282 -2.943 -1.371 1.00 70.20 H new ATOM 0 HB2 GLU A 2 4.459 -5.938 -0.891 1.00 65.21 H new ATOM 0 HB3 GLU A 2 5.757 -4.923 -1.488 1.00 65.21 H new ATOM 0 HG2 GLU A 2 4.450 -4.801 1.247 1.00 53.11 H new ATOM 0 HG3 GLU A 2 6.083 -5.321 0.877 1.00 53.11 H new ATOM 35 N GLN A 3 3.604 -3.299 -3.712 1.00 41.42 N ATOM 36 CA GLN A 3 3.280 -3.494 -5.116 1.00 45.14 C ATOM 37 C GLN A 3 4.519 -3.297 -5.978 1.00 42.51 C ATOM 38 O GLN A 3 5.203 -2.280 -5.868 1.00 72.20 O ATOM 39 CB GLN A 3 2.175 -2.522 -5.535 1.00 13.11 C ATOM 40 CG GLN A 3 1.762 -2.646 -6.993 1.00 54.14 C ATOM 41 CD GLN A 3 0.590 -1.752 -7.336 1.00 45.23 C ATOM 42 OE1 GLN A 3 0.764 -0.598 -7.725 1.00 22.51 O ATOM 43 NE2 GLN A 3 -0.615 -2.276 -7.180 1.00 22.03 N ATOM 0 H GLN A 3 3.900 -2.352 -3.474 1.00 41.42 H new ATOM 0 HA GLN A 3 2.923 -4.514 -5.258 1.00 45.14 H new ATOM 0 HB2 GLN A 3 1.301 -2.688 -4.905 1.00 13.11 H new ATOM 0 HB3 GLN A 3 2.513 -1.502 -5.349 1.00 13.11 H new ATOM 0 HG2 GLN A 3 2.609 -2.392 -7.631 1.00 54.14 H new ATOM 0 HG3 GLN A 3 1.501 -3.682 -7.207 1.00 54.14 H new ATOM 0 HE21 GLN A 3 -0.715 -3.238 -6.855 1.00 22.03 H new ATOM 0 HE22 GLN A 3 -1.444 -1.718 -7.385 1.00 22.03 H new ATOM 52 N GLY A 4 4.805 -4.274 -6.822 1.00 72.40 N ATOM 53 CA GLY A 4 5.968 -4.196 -7.679 1.00 50.42 C ATOM 54 C GLY A 4 5.842 -5.089 -8.891 1.00 61.11 C ATOM 55 O GLY A 4 4.899 -5.875 -8.994 1.00 14.23 O ATOM 0 H GLY A 4 4.250 -5.123 -6.929 1.00 72.40 H new ATOM 0 HA2 GLY A 4 6.111 -3.165 -8.002 1.00 50.42 H new ATOM 0 HA3 GLY A 4 6.855 -4.478 -7.112 1.00 50.42 H new ATOM 59 N THR A 5 6.784 -4.973 -9.809 1.00 11.12 N ATOM 60 CA THR A 5 6.757 -5.765 -11.026 1.00 43.24 C ATOM 61 C THR A 5 7.525 -7.074 -10.843 1.00 24.34 C ATOM 62 O THR A 5 8.585 -7.107 -10.212 1.00 33.23 O ATOM 63 CB THR A 5 7.339 -4.967 -12.209 1.00 71.52 C ATOM 64 OG1 THR A 5 6.565 -3.778 -12.410 1.00 60.11 O ATOM 65 CG2 THR A 5 7.345 -5.788 -13.488 1.00 4.45 C ATOM 0 H THR A 5 7.578 -4.337 -9.735 1.00 11.12 H new ATOM 0 HA THR A 5 5.717 -6.004 -11.246 1.00 43.24 H new ATOM 0 HB THR A 5 8.370 -4.709 -11.967 1.00 71.52 H new ATOM 0 HG1 THR A 5 6.936 -3.269 -13.161 1.00 60.11 H new ATOM 0 HG21 THR A 5 7.762 -5.193 -14.300 1.00 4.45 H new ATOM 0 HG22 THR A 5 7.952 -6.682 -13.344 1.00 4.45 H new ATOM 0 HG23 THR A 5 6.325 -6.079 -13.738 1.00 4.45 H new ATOM 73 N VAL A 6 6.962 -8.152 -11.369 1.00 20.11 N ATOM 74 CA VAL A 6 7.600 -9.456 -11.313 1.00 4.02 C ATOM 75 C VAL A 6 8.825 -9.484 -12.213 1.00 33.03 C ATOM 76 O VAL A 6 8.729 -9.220 -13.411 1.00 55.05 O ATOM 77 CB VAL A 6 6.628 -10.571 -11.744 1.00 42.22 C ATOM 78 CG1 VAL A 6 7.301 -11.934 -11.675 1.00 31.24 C ATOM 79 CG2 VAL A 6 5.370 -10.541 -10.888 1.00 33.14 C ATOM 0 H VAL A 6 6.058 -8.147 -11.842 1.00 20.11 H new ATOM 0 HA VAL A 6 7.900 -9.632 -10.280 1.00 4.02 H new ATOM 0 HB VAL A 6 6.340 -10.393 -12.780 1.00 42.22 H new ATOM 0 HG11 VAL A 6 6.595 -12.705 -11.984 1.00 31.24 H new ATOM 0 HG12 VAL A 6 8.165 -11.947 -12.339 1.00 31.24 H new ATOM 0 HG13 VAL A 6 7.626 -12.128 -10.653 1.00 31.24 H new ATOM 0 HG21 VAL A 6 4.694 -11.335 -11.206 1.00 33.14 H new ATOM 0 HG22 VAL A 6 5.638 -10.690 -9.842 1.00 33.14 H new ATOM 0 HG23 VAL A 6 4.875 -9.576 -11.002 1.00 33.14 H new ATOM 89 N LYS A 7 9.969 -9.809 -11.630 1.00 70.41 N ATOM 90 CA LYS A 7 11.218 -9.852 -12.370 1.00 64.34 C ATOM 91 C LYS A 7 11.263 -11.097 -13.248 1.00 42.43 C ATOM 92 O LYS A 7 11.410 -11.003 -14.466 1.00 51.41 O ATOM 93 CB LYS A 7 12.408 -9.852 -11.406 1.00 1.21 C ATOM 94 CG LYS A 7 13.751 -9.655 -12.094 1.00 21.13 C ATOM 95 CD LYS A 7 13.967 -8.202 -12.487 1.00 24.20 C ATOM 96 CE LYS A 7 14.153 -7.327 -11.259 1.00 22.00 C ATOM 97 NZ LYS A 7 14.349 -5.894 -11.604 1.00 55.44 N ATOM 0 H LYS A 7 10.057 -10.048 -10.642 1.00 70.41 H new ATOM 0 HA LYS A 7 11.278 -8.967 -13.003 1.00 64.34 H new ATOM 0 HB2 LYS A 7 12.268 -9.061 -10.669 1.00 1.21 H new ATOM 0 HB3 LYS A 7 12.423 -10.796 -10.861 1.00 1.21 H new ATOM 0 HG2 LYS A 7 14.553 -9.976 -11.429 1.00 21.13 H new ATOM 0 HG3 LYS A 7 13.802 -10.285 -12.982 1.00 21.13 H new ATOM 0 HD2 LYS A 7 14.843 -8.122 -13.131 1.00 24.20 H new ATOM 0 HD3 LYS A 7 13.114 -7.847 -13.065 1.00 24.20 H new ATOM 0 HE2 LYS A 7 13.282 -7.425 -10.612 1.00 22.00 H new ATOM 0 HE3 LYS A 7 15.013 -7.682 -10.691 1.00 22.00 H new ATOM 0 HZ1 LYS A 7 14.986 -5.454 -10.910 1.00 55.44 H new ATOM 0 HZ2 LYS A 7 14.766 -5.820 -12.554 1.00 55.44 H new ATOM 0 HZ3 LYS A 7 13.431 -5.405 -11.590 1.00 55.44 H new ATOM 111 N TRP A 8 11.119 -12.261 -12.620 1.00 10.22 N ATOM 112 CA TRP A 8 11.181 -13.534 -13.335 1.00 64.13 C ATOM 113 C TRP A 8 10.858 -14.669 -12.374 1.00 33.43 C ATOM 114 O TRP A 8 11.253 -14.623 -11.214 1.00 51.42 O ATOM 115 CB TRP A 8 12.579 -13.737 -13.935 1.00 75.23 C ATOM 116 CG TRP A 8 12.589 -14.598 -15.162 1.00 22.55 C ATOM 117 CD1 TRP A 8 12.263 -14.210 -16.428 1.00 13.42 C ATOM 118 CD2 TRP A 8 12.953 -15.980 -15.249 1.00 72.12 C ATOM 119 NE1 TRP A 8 12.393 -15.266 -17.295 1.00 3.43 N ATOM 120 CE2 TRP A 8 12.818 -16.363 -16.597 1.00 50.35 C ATOM 121 CE3 TRP A 8 13.381 -16.933 -14.318 1.00 52.31 C ATOM 122 CZ2 TRP A 8 13.092 -17.655 -17.036 1.00 42.43 C ATOM 123 CZ3 TRP A 8 13.653 -18.216 -14.757 1.00 64.35 C ATOM 124 CH2 TRP A 8 13.509 -18.566 -16.104 1.00 24.42 C ATOM 0 H TRP A 8 10.958 -12.350 -11.617 1.00 10.22 H new ATOM 0 HA TRP A 8 10.452 -13.526 -14.146 1.00 64.13 H new ATOM 0 HB2 TRP A 8 13.004 -12.764 -14.181 1.00 75.23 H new ATOM 0 HB3 TRP A 8 13.226 -14.186 -13.182 1.00 75.23 H new ATOM 0 HD1 TRP A 8 11.948 -13.216 -16.708 1.00 13.42 H new ATOM 0 HE1 TRP A 8 12.204 -15.237 -18.297 1.00 3.43 H new ATOM 0 HE3 TRP A 8 13.497 -16.672 -13.277 1.00 52.31 H new ATOM 0 HZ2 TRP A 8 12.980 -17.929 -18.075 1.00 42.43 H new ATOM 0 HZ3 TRP A 8 13.982 -18.961 -14.048 1.00 64.35 H new ATOM 0 HH2 TRP A 8 13.732 -19.576 -16.415 1.00 24.42 H new ATOM 135 N PHE A 9 10.144 -15.679 -12.844 1.00 10.22 N ATOM 136 CA PHE A 9 9.740 -16.781 -11.979 1.00 23.31 C ATOM 137 C PHE A 9 10.625 -18.002 -12.217 1.00 52.30 C ATOM 138 O PHE A 9 10.400 -18.773 -13.148 1.00 51.34 O ATOM 139 CB PHE A 9 8.267 -17.131 -12.222 1.00 41.31 C ATOM 140 CG PHE A 9 7.700 -18.115 -11.236 1.00 73.35 C ATOM 141 CD1 PHE A 9 7.260 -17.691 -9.991 1.00 20.22 C ATOM 142 CD2 PHE A 9 7.600 -19.461 -11.553 1.00 25.44 C ATOM 143 CE1 PHE A 9 6.733 -18.589 -9.082 1.00 10.13 C ATOM 144 CE2 PHE A 9 7.074 -20.363 -10.648 1.00 63.24 C ATOM 145 CZ PHE A 9 6.641 -19.927 -9.411 1.00 65.52 C ATOM 0 H PHE A 9 9.833 -15.761 -13.812 1.00 10.22 H new ATOM 0 HA PHE A 9 9.859 -16.470 -10.941 1.00 23.31 H new ATOM 0 HB2 PHE A 9 7.676 -16.216 -12.186 1.00 41.31 H new ATOM 0 HB3 PHE A 9 8.162 -17.539 -13.227 1.00 41.31 H new ATOM 0 HD1 PHE A 9 7.330 -16.646 -9.728 1.00 20.22 H new ATOM 0 HD2 PHE A 9 7.937 -19.808 -12.518 1.00 25.44 H new ATOM 0 HE1 PHE A 9 6.394 -18.245 -8.116 1.00 10.13 H new ATOM 0 HE2 PHE A 9 7.001 -21.409 -10.908 1.00 63.24 H new ATOM 0 HZ PHE A 9 6.231 -20.631 -8.702 1.00 65.52 H new ATOM 155 N ASN A 10 11.637 -18.172 -11.379 1.00 62.11 N ATOM 156 CA ASN A 10 12.566 -19.288 -11.528 1.00 50.21 C ATOM 157 C ASN A 10 11.941 -20.595 -11.045 1.00 22.44 C ATOM 158 O ASN A 10 12.204 -21.068 -9.936 1.00 72.12 O ATOM 159 CB ASN A 10 13.907 -19.021 -10.815 1.00 43.20 C ATOM 160 CG ASN A 10 13.763 -18.532 -9.381 1.00 22.32 C ATOM 161 OD1 ASN A 10 12.863 -17.768 -9.055 1.00 62.00 O ATOM 162 ND2 ASN A 10 14.657 -18.970 -8.510 1.00 1.41 N ATOM 0 H ASN A 10 11.837 -17.556 -10.591 1.00 62.11 H new ATOM 0 HA ASN A 10 12.779 -19.387 -12.592 1.00 50.21 H new ATOM 0 HB2 ASN A 10 14.496 -19.938 -10.817 1.00 43.20 H new ATOM 0 HB3 ASN A 10 14.468 -18.281 -11.385 1.00 43.20 H new ATOM 0 HD21 ASN A 10 14.608 -18.672 -7.536 1.00 1.41 H new ATOM 0 HD22 ASN A 10 15.395 -19.606 -8.813 1.00 1.41 H new ATOM 169 N ALA A 11 11.109 -21.176 -11.904 1.00 51.34 N ATOM 170 CA ALA A 11 10.439 -22.435 -11.614 1.00 14.31 C ATOM 171 C ALA A 11 11.446 -23.572 -11.489 1.00 21.32 C ATOM 172 O ALA A 11 11.150 -24.611 -10.899 1.00 63.22 O ATOM 173 CB ALA A 11 9.416 -22.749 -12.694 1.00 60.30 C ATOM 0 H ALA A 11 10.882 -20.786 -12.819 1.00 51.34 H new ATOM 0 HA ALA A 11 9.922 -22.334 -10.660 1.00 14.31 H new ATOM 0 HB1 ALA A 11 8.923 -23.693 -12.464 1.00 60.30 H new ATOM 0 HB2 ALA A 11 8.673 -21.952 -12.735 1.00 60.30 H new ATOM 0 HB3 ALA A 11 9.918 -22.827 -13.659 1.00 60.30 H new ATOM 179 N GLU A 12 12.633 -23.370 -12.057 1.00 53.40 N ATOM 180 CA GLU A 12 13.740 -24.304 -11.889 1.00 35.42 C ATOM 181 C GLU A 12 14.017 -24.537 -10.405 1.00 15.21 C ATOM 182 O GLU A 12 14.211 -25.671 -9.969 1.00 74.13 O ATOM 183 CB GLU A 12 14.997 -23.761 -12.573 1.00 33.23 C ATOM 184 CG GLU A 12 16.247 -24.586 -12.308 1.00 62.42 C ATOM 185 CD GLU A 12 17.482 -23.977 -12.933 1.00 40.41 C ATOM 186 OE1 GLU A 12 17.978 -22.960 -12.406 1.00 72.42 O ATOM 187 OE2 GLU A 12 17.962 -24.512 -13.955 1.00 4.13 O ATOM 0 H GLU A 12 12.852 -22.562 -12.641 1.00 53.40 H new ATOM 0 HA GLU A 12 13.466 -25.253 -12.350 1.00 35.42 H new ATOM 0 HB2 GLU A 12 14.824 -23.717 -13.648 1.00 33.23 H new ATOM 0 HB3 GLU A 12 15.170 -22.739 -12.236 1.00 33.23 H new ATOM 0 HG2 GLU A 12 16.396 -24.680 -11.232 1.00 62.42 H new ATOM 0 HG3 GLU A 12 16.104 -25.593 -12.699 1.00 62.42 H new ATOM 194 N LYS A 13 14.017 -23.455 -9.634 1.00 50.25 N ATOM 195 CA LYS A 13 14.254 -23.539 -8.198 1.00 54.24 C ATOM 196 C LYS A 13 12.935 -23.705 -7.458 1.00 54.41 C ATOM 197 O LYS A 13 12.897 -24.185 -6.329 1.00 42.12 O ATOM 198 CB LYS A 13 14.965 -22.278 -7.696 1.00 62.42 C ATOM 199 CG LYS A 13 16.287 -21.991 -8.391 1.00 74.11 C ATOM 200 CD LYS A 13 17.341 -23.041 -8.076 1.00 3.22 C ATOM 201 CE LYS A 13 18.658 -22.715 -8.760 1.00 44.01 C ATOM 202 NZ LYS A 13 19.734 -23.662 -8.376 1.00 4.52 N ATOM 0 H LYS A 13 13.855 -22.509 -9.980 1.00 50.25 H new ATOM 0 HA LYS A 13 14.888 -24.404 -8.006 1.00 54.24 H new ATOM 0 HB2 LYS A 13 14.303 -21.423 -7.831 1.00 62.42 H new ATOM 0 HB3 LYS A 13 15.144 -22.377 -6.625 1.00 62.42 H new ATOM 0 HG2 LYS A 13 16.128 -21.950 -9.469 1.00 74.11 H new ATOM 0 HG3 LYS A 13 16.651 -21.010 -8.085 1.00 74.11 H new ATOM 0 HD2 LYS A 13 17.492 -23.098 -6.998 1.00 3.22 H new ATOM 0 HD3 LYS A 13 16.991 -24.021 -8.401 1.00 3.22 H new ATOM 0 HE2 LYS A 13 18.521 -22.741 -9.841 1.00 44.01 H new ATOM 0 HE3 LYS A 13 18.959 -21.700 -8.501 1.00 44.01 H new ATOM 0 HZ1 LYS A 13 20.615 -23.403 -8.865 1.00 4.52 H new ATOM 0 HZ2 LYS A 13 19.883 -23.619 -7.348 1.00 4.52 H new ATOM 0 HZ3 LYS A 13 19.459 -24.628 -8.646 1.00 4.52 H new ATOM 216 N GLY A 14 11.854 -23.301 -8.111 1.00 31.50 N ATOM 217 CA GLY A 14 10.548 -23.349 -7.489 1.00 1.43 C ATOM 218 C GLY A 14 10.241 -22.069 -6.745 1.00 32.33 C ATOM 219 O GLY A 14 9.609 -22.090 -5.690 1.00 53.15 O ATOM 0 H GLY A 14 11.860 -22.939 -9.065 1.00 31.50 H new ATOM 0 HA2 GLY A 14 9.787 -23.520 -8.251 1.00 1.43 H new ATOM 0 HA3 GLY A 14 10.503 -24.192 -6.799 1.00 1.43 H new ATOM 223 N PHE A 15 10.701 -20.953 -7.295 1.00 53.14 N ATOM 224 CA PHE A 15 10.518 -19.653 -6.667 1.00 34.42 C ATOM 225 C PHE A 15 10.295 -18.594 -7.731 1.00 40.44 C ATOM 226 O PHE A 15 10.090 -18.914 -8.903 1.00 22.43 O ATOM 227 CB PHE A 15 11.744 -19.268 -5.822 1.00 75.12 C ATOM 228 CG PHE A 15 11.948 -20.114 -4.596 1.00 74.54 C ATOM 229 CD1 PHE A 15 11.221 -19.870 -3.441 1.00 64.12 C ATOM 230 CD2 PHE A 15 12.875 -21.143 -4.594 1.00 51.31 C ATOM 231 CE1 PHE A 15 11.414 -20.638 -2.309 1.00 13.13 C ATOM 232 CE2 PHE A 15 13.071 -21.915 -3.465 1.00 63.12 C ATOM 233 CZ PHE A 15 12.340 -21.662 -2.321 1.00 71.50 C ATOM 0 H PHE A 15 11.207 -20.923 -8.180 1.00 53.14 H new ATOM 0 HA PHE A 15 9.648 -19.714 -6.013 1.00 34.42 H new ATOM 0 HB2 PHE A 15 12.635 -19.335 -6.446 1.00 75.12 H new ATOM 0 HB3 PHE A 15 11.646 -18.226 -5.517 1.00 75.12 H new ATOM 0 HD1 PHE A 15 10.495 -19.070 -3.426 1.00 64.12 H new ATOM 0 HD2 PHE A 15 13.451 -21.344 -5.485 1.00 51.31 H new ATOM 0 HE1 PHE A 15 10.841 -20.438 -1.416 1.00 13.13 H new ATOM 0 HE2 PHE A 15 13.795 -22.716 -3.477 1.00 63.12 H new ATOM 0 HZ PHE A 15 12.492 -22.264 -1.437 1.00 71.50 H new ATOM 243 N GLY A 16 10.325 -17.340 -7.318 1.00 32.34 N ATOM 244 CA GLY A 16 10.263 -16.246 -8.263 1.00 74.15 C ATOM 245 C GLY A 16 10.884 -14.987 -7.704 1.00 62.42 C ATOM 246 O GLY A 16 11.030 -14.850 -6.488 1.00 71.12 O ATOM 0 H GLY A 16 10.392 -17.057 -6.340 1.00 32.34 H new ATOM 0 HA2 GLY A 16 10.778 -16.529 -9.181 1.00 74.15 H new ATOM 0 HA3 GLY A 16 9.223 -16.052 -8.527 1.00 74.15 H new ATOM 250 N PHE A 17 11.242 -14.064 -8.583 1.00 21.03 N ATOM 251 CA PHE A 17 11.811 -12.795 -8.167 1.00 43.51 C ATOM 252 C PHE A 17 10.830 -11.671 -8.461 1.00 60.34 C ATOM 253 O PHE A 17 10.269 -11.595 -9.561 1.00 41.30 O ATOM 254 CB PHE A 17 13.126 -12.515 -8.903 1.00 42.14 C ATOM 255 CG PHE A 17 14.153 -13.603 -8.777 1.00 45.13 C ATOM 256 CD1 PHE A 17 14.886 -13.754 -7.611 1.00 20.30 C ATOM 257 CD2 PHE A 17 14.393 -14.470 -9.831 1.00 41.32 C ATOM 258 CE1 PHE A 17 15.836 -14.750 -7.499 1.00 0.33 C ATOM 259 CE2 PHE A 17 15.343 -15.466 -9.725 1.00 35.35 C ATOM 260 CZ PHE A 17 16.066 -15.606 -8.557 1.00 32.23 C ATOM 0 H PHE A 17 11.147 -14.172 -9.593 1.00 21.03 H new ATOM 0 HA PHE A 17 12.011 -12.848 -7.097 1.00 43.51 H new ATOM 0 HB2 PHE A 17 12.910 -12.357 -9.960 1.00 42.14 H new ATOM 0 HB3 PHE A 17 13.550 -11.586 -8.522 1.00 42.14 H new ATOM 0 HD1 PHE A 17 14.713 -13.086 -6.781 1.00 20.30 H new ATOM 0 HD2 PHE A 17 13.830 -14.365 -10.747 1.00 41.32 H new ATOM 0 HE1 PHE A 17 16.399 -14.859 -6.584 1.00 0.33 H new ATOM 0 HE2 PHE A 17 15.520 -16.135 -10.554 1.00 35.35 H new ATOM 0 HZ PHE A 17 16.810 -16.384 -8.471 1.00 32.23 H new ATOM 270 N ILE A 18 10.647 -10.796 -7.483 1.00 25.13 N ATOM 271 CA ILE A 18 9.737 -9.665 -7.604 1.00 30.44 C ATOM 272 C ILE A 18 10.445 -8.386 -7.161 1.00 13.55 C ATOM 273 O ILE A 18 11.353 -8.428 -6.327 1.00 62.14 O ATOM 274 CB ILE A 18 8.451 -9.860 -6.761 1.00 63.01 C ATOM 275 CG1 ILE A 18 7.796 -11.210 -7.074 1.00 61.25 C ATOM 276 CG2 ILE A 18 7.462 -8.727 -7.020 1.00 12.50 C ATOM 277 CD1 ILE A 18 6.547 -11.479 -6.261 1.00 62.23 C ATOM 0 H ILE A 18 11.125 -10.849 -6.583 1.00 25.13 H new ATOM 0 HA ILE A 18 9.442 -9.591 -8.651 1.00 30.44 H new ATOM 0 HB ILE A 18 8.733 -9.846 -5.708 1.00 63.01 H new ATOM 0 HG12 ILE A 18 7.545 -11.246 -8.134 1.00 61.25 H new ATOM 0 HG13 ILE A 18 8.518 -12.006 -6.891 1.00 61.25 H new ATOM 0 HG21 ILE A 18 6.566 -8.882 -6.419 1.00 12.50 H new ATOM 0 HG22 ILE A 18 7.920 -7.775 -6.750 1.00 12.50 H new ATOM 0 HG23 ILE A 18 7.193 -8.713 -8.076 1.00 12.50 H new ATOM 0 HD11 ILE A 18 6.137 -12.451 -6.535 1.00 62.23 H new ATOM 0 HD12 ILE A 18 6.796 -11.476 -5.200 1.00 62.23 H new ATOM 0 HD13 ILE A 18 5.808 -10.704 -6.462 1.00 62.23 H new ATOM 289 N GLU A 19 10.045 -7.261 -7.734 1.00 34.33 N ATOM 290 CA GLU A 19 10.660 -5.982 -7.425 1.00 21.54 C ATOM 291 C GLU A 19 9.817 -5.208 -6.414 1.00 2.03 C ATOM 292 O GLU A 19 8.591 -5.300 -6.411 1.00 10.10 O ATOM 293 CB GLU A 19 10.804 -5.158 -8.706 1.00 70.41 C ATOM 294 CG GLU A 19 11.352 -3.760 -8.478 1.00 52.02 C ATOM 295 CD GLU A 19 10.602 -2.718 -9.274 1.00 14.54 C ATOM 296 OE1 GLU A 19 10.833 -2.617 -10.496 1.00 4.20 O ATOM 297 OE2 GLU A 19 9.770 -2.000 -8.685 1.00 42.42 O ATOM 0 H GLU A 19 9.292 -7.210 -8.420 1.00 34.33 H new ATOM 0 HA GLU A 19 11.643 -6.166 -6.992 1.00 21.54 H new ATOM 0 HB2 GLU A 19 11.461 -5.688 -9.395 1.00 70.41 H new ATOM 0 HB3 GLU A 19 9.830 -5.082 -9.189 1.00 70.41 H new ATOM 0 HG2 GLU A 19 11.293 -3.517 -7.417 1.00 52.02 H new ATOM 0 HG3 GLU A 19 12.407 -3.735 -8.753 1.00 52.02 H new ATOM 304 N ARG A 20 10.490 -4.475 -5.540 1.00 64.13 N ATOM 305 CA ARG A 20 9.829 -3.563 -4.620 1.00 42.20 C ATOM 306 C ARG A 20 10.520 -2.211 -4.649 1.00 34.03 C ATOM 307 O ARG A 20 11.620 -2.076 -5.188 1.00 42.40 O ATOM 308 CB ARG A 20 9.847 -4.102 -3.189 1.00 50.52 C ATOM 309 CG ARG A 20 8.822 -5.186 -2.916 1.00 51.32 C ATOM 310 CD ARG A 20 8.884 -5.643 -1.467 1.00 14.13 C ATOM 311 NE ARG A 20 8.623 -4.550 -0.530 1.00 62.11 N ATOM 312 CZ ARG A 20 9.285 -4.362 0.610 1.00 13.54 C ATOM 313 NH1 ARG A 20 10.271 -5.179 0.961 1.00 35.32 N ATOM 314 NH2 ARG A 20 8.956 -3.355 1.402 1.00 25.50 N ATOM 0 H ARG A 20 11.506 -4.495 -5.449 1.00 64.13 H new ATOM 0 HA ARG A 20 8.792 -3.462 -4.940 1.00 42.20 H new ATOM 0 HB2 ARG A 20 10.840 -4.496 -2.974 1.00 50.52 H new ATOM 0 HB3 ARG A 20 9.676 -3.275 -2.500 1.00 50.52 H new ATOM 0 HG2 ARG A 20 7.823 -4.812 -3.140 1.00 51.32 H new ATOM 0 HG3 ARG A 20 9.000 -6.035 -3.577 1.00 51.32 H new ATOM 0 HD2 ARG A 20 8.155 -6.438 -1.307 1.00 14.13 H new ATOM 0 HD3 ARG A 20 9.867 -6.067 -1.263 1.00 14.13 H new ATOM 0 HE ARG A 20 7.884 -3.887 -0.766 1.00 62.11 H new ATOM 0 HH11 ARG A 20 10.527 -5.959 0.355 1.00 35.32 H new ATOM 0 HH12 ARG A 20 10.772 -5.027 1.836 1.00 35.32 H new ATOM 0 HH21 ARG A 20 8.198 -2.726 1.139 1.00 25.50 H new ATOM 0 HH22 ARG A 20 9.461 -3.208 2.276 1.00 25.50 H new ATOM 328 N GLU A 21 9.880 -1.226 -4.040 1.00 70.54 N ATOM 329 CA GLU A 21 10.440 0.114 -3.936 1.00 20.33 C ATOM 330 C GLU A 21 11.748 0.085 -3.139 1.00 72.34 C ATOM 331 O GLU A 21 12.642 0.909 -3.345 1.00 54.30 O ATOM 332 CB GLU A 21 9.420 1.031 -3.257 1.00 5.20 C ATOM 333 CG GLU A 21 9.831 2.491 -3.206 1.00 21.24 C ATOM 334 CD GLU A 21 8.852 3.337 -2.422 1.00 11.35 C ATOM 335 OE1 GLU A 21 7.876 3.834 -3.014 1.00 2.04 O ATOM 336 OE2 GLU A 21 9.059 3.515 -1.206 1.00 44.52 O ATOM 0 H GLU A 21 8.963 -1.330 -3.606 1.00 70.54 H new ATOM 0 HA GLU A 21 10.660 0.494 -4.934 1.00 20.33 H new ATOM 0 HB2 GLU A 21 8.469 0.951 -3.784 1.00 5.20 H new ATOM 0 HB3 GLU A 21 9.251 0.677 -2.240 1.00 5.20 H new ATOM 0 HG2 GLU A 21 10.820 2.572 -2.755 1.00 21.24 H new ATOM 0 HG3 GLU A 21 9.911 2.879 -4.221 1.00 21.24 H new ATOM 343 N ASN A 22 11.858 -0.892 -2.247 1.00 23.05 N ATOM 344 CA ASN A 22 13.018 -1.015 -1.371 1.00 20.44 C ATOM 345 C ASN A 22 14.035 -2.007 -1.935 1.00 40.00 C ATOM 346 O ASN A 22 14.953 -2.430 -1.233 1.00 54.43 O ATOM 347 CB ASN A 22 12.580 -1.473 0.022 1.00 2.45 C ATOM 348 CG ASN A 22 11.468 -0.620 0.598 1.00 52.44 C ATOM 349 OD1 ASN A 22 10.290 -0.915 0.410 1.00 23.41 O ATOM 350 ND2 ASN A 22 11.832 0.444 1.293 1.00 4.44 N ATOM 0 H ASN A 22 11.153 -1.616 -2.110 1.00 23.05 H new ATOM 0 HA ASN A 22 13.490 -0.035 -1.304 1.00 20.44 H new ATOM 0 HB2 ASN A 22 12.247 -2.510 -0.029 1.00 2.45 H new ATOM 0 HB3 ASN A 22 13.437 -1.447 0.694 1.00 2.45 H new ATOM 0 HD21 ASN A 22 11.123 1.056 1.697 1.00 4.44 H new ATOM 0 HD22 ASN A 22 12.822 0.653 1.425 1.00 4.44 H new ATOM 357 N GLY A 23 13.869 -2.379 -3.196 1.00 53.22 N ATOM 358 CA GLY A 23 14.799 -3.301 -3.820 1.00 74.50 C ATOM 359 C GLY A 23 14.097 -4.408 -4.578 1.00 24.50 C ATOM 360 O GLY A 23 13.009 -4.842 -4.194 1.00 74.12 O ATOM 0 H GLY A 23 13.109 -2.061 -3.798 1.00 53.22 H new ATOM 0 HA2 GLY A 23 15.447 -2.752 -4.503 1.00 74.50 H new ATOM 0 HA3 GLY A 23 15.440 -3.739 -3.055 1.00 74.50 H new ATOM 364 N ASP A 24 14.721 -4.871 -5.651 1.00 71.12 N ATOM 365 CA ASP A 24 14.145 -5.909 -6.496 1.00 4.34 C ATOM 366 C ASP A 24 14.814 -7.257 -6.245 1.00 53.10 C ATOM 367 O ASP A 24 15.339 -7.893 -7.159 1.00 53.50 O ATOM 368 CB ASP A 24 14.264 -5.515 -7.976 1.00 74.31 C ATOM 369 CG ASP A 24 15.695 -5.278 -8.438 1.00 43.10 C ATOM 370 OD1 ASP A 24 16.436 -4.533 -7.762 1.00 11.21 O ATOM 371 OD2 ASP A 24 16.077 -5.823 -9.491 1.00 51.10 O ATOM 0 H ASP A 24 15.635 -4.541 -5.960 1.00 71.12 H new ATOM 0 HA ASP A 24 13.090 -6.008 -6.242 1.00 4.34 H new ATOM 0 HB2 ASP A 24 13.820 -6.301 -8.588 1.00 74.31 H new ATOM 0 HB3 ASP A 24 13.682 -4.610 -8.149 1.00 74.31 H new ATOM 376 N ASP A 25 14.762 -7.701 -4.998 1.00 35.22 N ATOM 377 CA ASP A 25 15.363 -8.973 -4.602 1.00 14.53 C ATOM 378 C ASP A 25 14.381 -9.793 -3.776 1.00 50.12 C ATOM 379 O ASP A 25 14.776 -10.552 -2.893 1.00 0.20 O ATOM 380 CB ASP A 25 16.641 -8.742 -3.785 1.00 60.40 C ATOM 381 CG ASP A 25 17.803 -8.250 -4.624 1.00 3.44 C ATOM 382 OD1 ASP A 25 18.451 -9.082 -5.295 1.00 25.11 O ATOM 383 OD2 ASP A 25 18.090 -7.035 -4.600 1.00 50.33 O ATOM 0 H ASP A 25 14.307 -7.198 -4.236 1.00 35.22 H new ATOM 0 HA ASP A 25 15.615 -9.519 -5.511 1.00 14.53 H new ATOM 0 HB2 ASP A 25 16.436 -8.016 -2.998 1.00 60.40 H new ATOM 0 HB3 ASP A 25 16.924 -9.673 -3.294 1.00 60.40 H new ATOM 388 N VAL A 26 13.099 -9.648 -4.076 1.00 42.02 N ATOM 389 CA VAL A 26 12.062 -10.326 -3.314 1.00 51.25 C ATOM 390 C VAL A 26 11.806 -11.723 -3.867 1.00 45.14 C ATOM 391 O VAL A 26 11.522 -11.887 -5.052 1.00 42.31 O ATOM 392 CB VAL A 26 10.748 -9.520 -3.322 1.00 3.41 C ATOM 393 CG1 VAL A 26 9.698 -10.180 -2.442 1.00 74.43 C ATOM 394 CG2 VAL A 26 10.999 -8.091 -2.872 1.00 74.20 C ATOM 0 H VAL A 26 12.753 -9.068 -4.840 1.00 42.02 H new ATOM 0 HA VAL A 26 12.416 -10.409 -2.287 1.00 51.25 H new ATOM 0 HB VAL A 26 10.368 -9.501 -4.344 1.00 3.41 H new ATOM 0 HG11 VAL A 26 8.781 -9.591 -2.466 1.00 74.43 H new ATOM 0 HG12 VAL A 26 9.493 -11.185 -2.811 1.00 74.43 H new ATOM 0 HG13 VAL A 26 10.066 -10.238 -1.418 1.00 74.43 H new ATOM 0 HG21 VAL A 26 10.061 -7.536 -2.883 1.00 74.20 H new ATOM 0 HG22 VAL A 26 11.406 -8.094 -1.861 1.00 74.20 H new ATOM 0 HG23 VAL A 26 11.710 -7.616 -3.548 1.00 74.20 H new ATOM 404 N PHE A 27 11.912 -12.722 -3.001 1.00 30.13 N ATOM 405 CA PHE A 27 11.694 -14.110 -3.390 1.00 34.31 C ATOM 406 C PHE A 27 10.255 -14.524 -3.119 1.00 12.35 C ATOM 407 O PHE A 27 9.824 -14.593 -1.967 1.00 65.52 O ATOM 408 CB PHE A 27 12.639 -15.037 -2.623 1.00 53.30 C ATOM 409 CG PHE A 27 14.095 -14.798 -2.903 1.00 23.43 C ATOM 410 CD1 PHE A 27 14.817 -13.871 -2.165 1.00 2.14 C ATOM 411 CD2 PHE A 27 14.745 -15.510 -3.896 1.00 54.24 C ATOM 412 CE1 PHE A 27 16.159 -13.663 -2.414 1.00 71.42 C ATOM 413 CE2 PHE A 27 16.086 -15.305 -4.150 1.00 35.14 C ATOM 414 CZ PHE A 27 16.794 -14.380 -3.408 1.00 3.55 C ATOM 0 H PHE A 27 12.149 -12.596 -2.017 1.00 30.13 H new ATOM 0 HA PHE A 27 11.895 -14.194 -4.458 1.00 34.31 H new ATOM 0 HB2 PHE A 27 12.461 -14.916 -1.554 1.00 53.30 H new ATOM 0 HB3 PHE A 27 12.397 -16.070 -2.871 1.00 53.30 H new ATOM 0 HD1 PHE A 27 14.324 -13.306 -1.388 1.00 2.14 H new ATOM 0 HD2 PHE A 27 14.196 -16.235 -4.479 1.00 54.24 H new ATOM 0 HE1 PHE A 27 16.711 -12.940 -1.832 1.00 71.42 H new ATOM 0 HE2 PHE A 27 16.581 -15.867 -4.928 1.00 35.14 H new ATOM 0 HZ PHE A 27 17.843 -14.218 -3.605 1.00 3.55 H new ATOM 424 N VAL A 28 9.508 -14.799 -4.170 1.00 72.23 N ATOM 425 CA VAL A 28 8.135 -15.247 -4.010 1.00 53.00 C ATOM 426 C VAL A 28 8.085 -16.773 -3.958 1.00 74.50 C ATOM 427 O VAL A 28 8.866 -17.455 -4.631 1.00 41.12 O ATOM 428 CB VAL A 28 7.208 -14.715 -5.135 1.00 23.54 C ATOM 429 CG1 VAL A 28 7.558 -15.324 -6.484 1.00 21.44 C ATOM 430 CG2 VAL A 28 5.746 -14.968 -4.800 1.00 72.24 C ATOM 0 H VAL A 28 9.823 -14.722 -5.137 1.00 72.23 H new ATOM 0 HA VAL A 28 7.765 -14.839 -3.069 1.00 53.00 H new ATOM 0 HB VAL A 28 7.366 -13.639 -5.204 1.00 23.54 H new ATOM 0 HG11 VAL A 28 6.888 -14.928 -7.247 1.00 21.44 H new ATOM 0 HG12 VAL A 28 8.588 -15.074 -6.740 1.00 21.44 H new ATOM 0 HG13 VAL A 28 7.450 -16.407 -6.433 1.00 21.44 H new ATOM 0 HG21 VAL A 28 5.117 -14.586 -5.604 1.00 72.24 H new ATOM 0 HG22 VAL A 28 5.579 -16.039 -4.686 1.00 72.24 H new ATOM 0 HG23 VAL A 28 5.493 -14.461 -3.869 1.00 72.24 H new ATOM 440 N HIS A 29 7.181 -17.295 -3.134 1.00 21.21 N ATOM 441 CA HIS A 29 7.013 -18.737 -2.970 1.00 71.10 C ATOM 442 C HIS A 29 5.561 -19.124 -3.242 1.00 43.45 C ATOM 443 O HIS A 29 4.684 -18.259 -3.245 1.00 51.44 O ATOM 444 CB HIS A 29 7.463 -19.189 -1.567 1.00 34.43 C ATOM 445 CG HIS A 29 6.801 -18.471 -0.424 1.00 53.01 C ATOM 446 ND1 HIS A 29 5.880 -19.066 0.408 1.00 24.24 N ATOM 447 CD2 HIS A 29 6.955 -17.206 0.038 1.00 23.15 C ATOM 448 CE1 HIS A 29 5.495 -18.200 1.329 1.00 40.44 C ATOM 449 NE2 HIS A 29 6.134 -17.065 1.126 1.00 73.00 N ATOM 0 H HIS A 29 6.547 -16.735 -2.564 1.00 21.21 H new ATOM 0 HA HIS A 29 7.647 -19.250 -3.693 1.00 71.10 H new ATOM 0 HB2 HIS A 29 7.269 -20.257 -1.466 1.00 34.43 H new ATOM 0 HB3 HIS A 29 8.541 -19.052 -1.486 1.00 34.43 H new ATOM 0 HD2 HIS A 29 7.605 -16.449 -0.375 1.00 23.15 H new ATOM 0 HE1 HIS A 29 4.779 -18.390 2.115 1.00 40.44 H new ATOM 0 HE2 HIS A 29 6.034 -16.219 1.687 1.00 73.00 H new ATOM 458 N PHE A 30 5.311 -20.416 -3.447 1.00 53.43 N ATOM 459 CA PHE A 30 4.014 -20.899 -3.940 1.00 62.43 C ATOM 460 C PHE A 30 2.841 -20.543 -3.026 1.00 3.00 C ATOM 461 O PHE A 30 1.702 -20.476 -3.489 1.00 2.34 O ATOM 462 CB PHE A 30 4.052 -22.411 -4.177 1.00 35.24 C ATOM 463 CG PHE A 30 4.783 -22.804 -5.432 1.00 73.25 C ATOM 464 CD1 PHE A 30 4.116 -22.856 -6.645 1.00 10.05 C ATOM 465 CD2 PHE A 30 6.131 -23.122 -5.400 1.00 32.20 C ATOM 466 CE1 PHE A 30 4.779 -23.216 -7.803 1.00 13.23 C ATOM 467 CE2 PHE A 30 6.800 -23.483 -6.555 1.00 12.34 C ATOM 468 CZ PHE A 30 6.123 -23.530 -7.757 1.00 73.23 C ATOM 0 H PHE A 30 5.993 -21.156 -3.279 1.00 53.43 H new ATOM 0 HA PHE A 30 3.844 -20.382 -4.884 1.00 62.43 H new ATOM 0 HB2 PHE A 30 4.528 -22.893 -3.323 1.00 35.24 H new ATOM 0 HB3 PHE A 30 3.031 -22.789 -4.228 1.00 35.24 H new ATOM 0 HD1 PHE A 30 3.065 -22.612 -6.686 1.00 10.05 H new ATOM 0 HD2 PHE A 30 6.665 -23.088 -4.462 1.00 32.20 H new ATOM 0 HE1 PHE A 30 4.247 -23.252 -8.742 1.00 13.23 H new ATOM 0 HE2 PHE A 30 7.851 -23.728 -6.517 1.00 12.34 H new ATOM 0 HZ PHE A 30 6.644 -23.812 -8.660 1.00 73.23 H new ATOM 478 N SER A 31 3.099 -20.321 -1.742 1.00 11.21 N ATOM 479 CA SER A 31 2.042 -19.900 -0.820 1.00 65.13 C ATOM 480 C SER A 31 1.422 -18.578 -1.272 1.00 71.45 C ATOM 481 O SER A 31 0.229 -18.345 -1.091 1.00 30.04 O ATOM 482 CB SER A 31 2.589 -19.751 0.599 1.00 53.21 C ATOM 483 OG SER A 31 3.256 -20.928 1.015 1.00 25.13 O ATOM 0 H SER A 31 4.020 -20.423 -1.316 1.00 11.21 H new ATOM 0 HA SER A 31 1.272 -20.671 -0.824 1.00 65.13 H new ATOM 0 HB2 SER A 31 3.276 -18.906 0.640 1.00 53.21 H new ATOM 0 HB3 SER A 31 1.772 -19.531 1.286 1.00 53.21 H new ATOM 0 HG SER A 31 4.225 -20.780 0.993 1.00 25.13 H new ATOM 489 N ALA A 32 2.238 -17.726 -1.884 1.00 24.31 N ATOM 490 CA ALA A 32 1.785 -16.416 -2.337 1.00 71.52 C ATOM 491 C ALA A 32 1.039 -16.528 -3.660 1.00 45.13 C ATOM 492 O ALA A 32 0.272 -15.639 -4.031 1.00 3.35 O ATOM 493 CB ALA A 32 2.971 -15.473 -2.473 1.00 31.12 C ATOM 0 H ALA A 32 3.220 -17.921 -2.078 1.00 24.31 H new ATOM 0 HA ALA A 32 1.097 -16.012 -1.595 1.00 71.52 H new ATOM 0 HB1 ALA A 32 2.623 -14.497 -2.812 1.00 31.12 H new ATOM 0 HB2 ALA A 32 3.464 -15.367 -1.507 1.00 31.12 H new ATOM 0 HB3 ALA A 32 3.677 -15.878 -3.198 1.00 31.12 H new ATOM 499 N ILE A 33 1.273 -17.632 -4.355 1.00 51.41 N ATOM 500 CA ILE A 33 0.655 -17.887 -5.649 1.00 4.30 C ATOM 501 C ILE A 33 -0.843 -18.146 -5.495 1.00 24.25 C ATOM 502 O ILE A 33 -1.277 -18.803 -4.543 1.00 4.04 O ATOM 503 CB ILE A 33 1.343 -19.085 -6.363 1.00 54.01 C ATOM 504 CG1 ILE A 33 2.550 -18.612 -7.183 1.00 3.10 C ATOM 505 CG2 ILE A 33 0.370 -19.855 -7.247 1.00 33.44 C ATOM 506 CD1 ILE A 33 3.673 -18.024 -6.356 1.00 2.51 C ATOM 0 H ILE A 33 1.896 -18.375 -4.039 1.00 51.41 H new ATOM 0 HA ILE A 33 0.787 -16.998 -6.265 1.00 4.30 H new ATOM 0 HB ILE A 33 1.692 -19.765 -5.586 1.00 54.01 H new ATOM 0 HG12 ILE A 33 2.938 -19.455 -7.755 1.00 3.10 H new ATOM 0 HG13 ILE A 33 2.215 -17.865 -7.903 1.00 3.10 H new ATOM 0 HG21 ILE A 33 0.892 -20.683 -7.727 1.00 33.44 H new ATOM 0 HG22 ILE A 33 -0.446 -20.244 -6.637 1.00 33.44 H new ATOM 0 HG23 ILE A 33 -0.033 -19.189 -8.010 1.00 33.44 H new ATOM 0 HD11 ILE A 33 4.486 -17.715 -7.013 1.00 2.51 H new ATOM 0 HD12 ILE A 33 3.304 -17.159 -5.804 1.00 2.51 H new ATOM 0 HD13 ILE A 33 4.039 -18.773 -5.654 1.00 2.51 H new ATOM 518 N GLN A 34 -1.623 -17.611 -6.424 1.00 31.12 N ATOM 519 CA GLN A 34 -3.061 -17.807 -6.434 1.00 72.22 C ATOM 520 C GLN A 34 -3.574 -17.879 -7.876 1.00 60.45 C ATOM 521 O GLN A 34 -2.782 -18.070 -8.798 1.00 51.12 O ATOM 522 CB GLN A 34 -3.758 -16.716 -5.601 1.00 24.04 C ATOM 523 CG GLN A 34 -3.207 -15.308 -5.789 1.00 44.11 C ATOM 524 CD GLN A 34 -3.724 -14.633 -7.039 1.00 21.55 C ATOM 525 OE1 GLN A 34 -3.113 -14.715 -8.102 1.00 0.22 O ATOM 526 NE2 GLN A 34 -4.856 -13.958 -6.918 1.00 52.52 N ATOM 0 H GLN A 34 -1.276 -17.031 -7.188 1.00 31.12 H new ATOM 0 HA GLN A 34 -3.304 -18.760 -5.964 1.00 72.22 H new ATOM 0 HB2 GLN A 34 -4.819 -16.711 -5.852 1.00 24.04 H new ATOM 0 HB3 GLN A 34 -3.682 -16.981 -4.547 1.00 24.04 H new ATOM 0 HG2 GLN A 34 -3.469 -14.703 -4.921 1.00 44.11 H new ATOM 0 HG3 GLN A 34 -2.119 -15.352 -5.830 1.00 44.11 H new ATOM 0 HE21 GLN A 34 -5.331 -13.916 -6.016 1.00 52.52 H new ATOM 0 HE22 GLN A 34 -5.254 -13.480 -7.727 1.00 52.52 H new ATOM 535 N GLY A 35 -4.880 -17.738 -8.071 1.00 12.43 N ATOM 536 CA GLY A 35 -5.468 -18.003 -9.374 1.00 4.22 C ATOM 537 C GLY A 35 -5.591 -16.779 -10.264 1.00 74.44 C ATOM 538 O GLY A 35 -4.608 -16.079 -10.517 1.00 35.30 O ATOM 0 H GLY A 35 -5.543 -17.446 -7.353 1.00 12.43 H new ATOM 0 HA2 GLY A 35 -4.864 -18.752 -9.887 1.00 4.22 H new ATOM 0 HA3 GLY A 35 -6.458 -18.435 -9.232 1.00 4.22 H new ATOM 542 N ASP A 36 -6.813 -16.569 -10.763 1.00 64.11 N ATOM 543 CA ASP A 36 -7.162 -15.469 -11.678 1.00 61.11 C ATOM 544 C ASP A 36 -6.821 -15.828 -13.114 1.00 61.13 C ATOM 545 O ASP A 36 -7.711 -16.084 -13.929 1.00 72.11 O ATOM 546 CB ASP A 36 -6.488 -14.137 -11.315 1.00 1.23 C ATOM 547 CG ASP A 36 -6.846 -13.644 -9.933 1.00 51.23 C ATOM 548 OD1 ASP A 36 -8.023 -13.768 -9.534 1.00 23.11 O ATOM 549 OD2 ASP A 36 -5.946 -13.129 -9.238 1.00 62.32 O ATOM 0 H ASP A 36 -7.607 -17.170 -10.540 1.00 64.11 H new ATOM 0 HA ASP A 36 -8.238 -15.330 -11.573 1.00 61.11 H new ATOM 0 HB2 ASP A 36 -5.406 -14.255 -11.382 1.00 1.23 H new ATOM 0 HB3 ASP A 36 -6.773 -13.382 -12.048 1.00 1.23 H new ATOM 554 N GLY A 37 -5.538 -15.844 -13.425 1.00 31.10 N ATOM 555 CA GLY A 37 -5.109 -16.146 -14.771 1.00 64.21 C ATOM 556 C GLY A 37 -4.310 -17.422 -14.834 1.00 72.13 C ATOM 557 O GLY A 37 -4.721 -18.388 -15.477 1.00 1.25 O ATOM 0 H GLY A 37 -4.783 -15.653 -12.767 1.00 31.10 H new ATOM 0 HA2 GLY A 37 -5.981 -16.232 -15.419 1.00 64.21 H new ATOM 0 HA3 GLY A 37 -4.507 -15.322 -15.154 1.00 64.21 H new ATOM 561 N PHE A 38 -3.173 -17.425 -14.157 1.00 75.15 N ATOM 562 CA PHE A 38 -2.302 -18.588 -14.105 1.00 74.24 C ATOM 563 C PHE A 38 -1.768 -18.760 -12.693 1.00 21.32 C ATOM 564 O PHE A 38 -1.723 -17.799 -11.927 1.00 50.32 O ATOM 565 CB PHE A 38 -1.122 -18.434 -15.072 1.00 63.11 C ATOM 566 CG PHE A 38 -1.510 -18.328 -16.521 1.00 41.35 C ATOM 567 CD1 PHE A 38 -1.940 -19.445 -17.220 1.00 65.55 C ATOM 568 CD2 PHE A 38 -1.434 -17.114 -17.185 1.00 12.13 C ATOM 569 CE1 PHE A 38 -2.288 -19.353 -18.554 1.00 44.51 C ATOM 570 CE2 PHE A 38 -1.782 -17.016 -18.519 1.00 75.24 C ATOM 571 CZ PHE A 38 -2.210 -18.136 -19.204 1.00 41.21 C ATOM 0 H PHE A 38 -2.828 -16.623 -13.629 1.00 75.15 H new ATOM 0 HA PHE A 38 -2.882 -19.463 -14.397 1.00 74.24 H new ATOM 0 HB2 PHE A 38 -0.556 -17.545 -14.795 1.00 63.11 H new ATOM 0 HB3 PHE A 38 -0.455 -19.287 -14.949 1.00 63.11 H new ATOM 0 HD1 PHE A 38 -2.004 -20.398 -16.716 1.00 65.55 H new ATOM 0 HD2 PHE A 38 -1.099 -16.235 -16.654 1.00 12.13 H new ATOM 0 HE1 PHE A 38 -2.620 -20.231 -19.088 1.00 44.51 H new ATOM 0 HE2 PHE A 38 -1.719 -16.064 -19.025 1.00 75.24 H new ATOM 0 HZ PHE A 38 -2.483 -18.061 -20.246 1.00 41.21 H new ATOM 581 N LYS A 39 -1.372 -19.978 -12.347 1.00 71.42 N ATOM 582 CA LYS A 39 -0.745 -20.221 -11.052 1.00 4.44 C ATOM 583 C LYS A 39 0.750 -19.958 -11.156 1.00 24.44 C ATOM 584 O LYS A 39 1.474 -19.957 -10.164 1.00 21.33 O ATOM 585 CB LYS A 39 -1.013 -21.643 -10.528 1.00 75.11 C ATOM 586 CG LYS A 39 -0.269 -22.764 -11.250 1.00 54.35 C ATOM 587 CD LYS A 39 -0.841 -23.065 -12.629 1.00 12.50 C ATOM 588 CE LYS A 39 -2.330 -23.383 -12.577 1.00 50.11 C ATOM 589 NZ LYS A 39 -2.632 -24.524 -11.673 1.00 71.15 N ATOM 0 H LYS A 39 -1.471 -20.805 -12.936 1.00 71.42 H new ATOM 0 HA LYS A 39 -1.189 -19.535 -10.330 1.00 4.44 H new ATOM 0 HB2 LYS A 39 -0.748 -21.677 -9.471 1.00 75.11 H new ATOM 0 HB3 LYS A 39 -2.083 -21.840 -10.595 1.00 75.11 H new ATOM 0 HG2 LYS A 39 0.781 -22.490 -11.350 1.00 54.35 H new ATOM 0 HG3 LYS A 39 -0.306 -23.668 -10.642 1.00 54.35 H new ATOM 0 HD2 LYS A 39 -0.677 -22.209 -13.284 1.00 12.50 H new ATOM 0 HD3 LYS A 39 -0.306 -23.908 -13.066 1.00 12.50 H new ATOM 0 HE2 LYS A 39 -2.876 -22.502 -12.241 1.00 50.11 H new ATOM 0 HE3 LYS A 39 -2.685 -23.614 -13.581 1.00 50.11 H new ATOM 0 HZ1 LYS A 39 -3.644 -24.758 -11.735 1.00 71.15 H new ATOM 0 HZ2 LYS A 39 -2.068 -25.350 -11.957 1.00 71.15 H new ATOM 0 HZ3 LYS A 39 -2.396 -24.263 -10.694 1.00 71.15 H new ATOM 603 N SER A 40 1.206 -19.754 -12.379 1.00 62.31 N ATOM 604 CA SER A 40 2.554 -19.296 -12.617 1.00 32.03 C ATOM 605 C SER A 40 2.578 -17.774 -12.540 1.00 15.52 C ATOM 606 O SER A 40 1.538 -17.126 -12.665 1.00 23.40 O ATOM 607 CB SER A 40 3.036 -19.789 -13.983 1.00 62.21 C ATOM 608 OG SER A 40 2.028 -19.624 -14.966 1.00 0.54 O ATOM 0 H SER A 40 0.655 -19.901 -13.225 1.00 62.31 H new ATOM 0 HA SER A 40 3.228 -19.697 -11.860 1.00 32.03 H new ATOM 0 HB2 SER A 40 3.930 -19.239 -14.278 1.00 62.21 H new ATOM 0 HB3 SER A 40 3.316 -20.840 -13.916 1.00 62.21 H new ATOM 0 HG SER A 40 2.359 -19.944 -15.831 1.00 0.54 H new ATOM 614 N LEU A 41 3.748 -17.200 -12.347 1.00 43.30 N ATOM 615 CA LEU A 41 3.843 -15.762 -12.175 1.00 11.23 C ATOM 616 C LEU A 41 4.418 -15.134 -13.437 1.00 53.42 C ATOM 617 O LEU A 41 5.459 -15.562 -13.934 1.00 61.50 O ATOM 618 CB LEU A 41 4.713 -15.442 -10.957 1.00 43.52 C ATOM 619 CG LEU A 41 4.588 -14.020 -10.411 1.00 22.12 C ATOM 620 CD1 LEU A 41 3.157 -13.729 -9.985 1.00 14.33 C ATOM 621 CD2 LEU A 41 5.535 -13.822 -9.240 1.00 3.12 C ATOM 0 H LEU A 41 4.637 -17.698 -12.305 1.00 43.30 H new ATOM 0 HA LEU A 41 2.850 -15.346 -12.004 1.00 11.23 H new ATOM 0 HB2 LEU A 41 4.462 -16.141 -10.160 1.00 43.52 H new ATOM 0 HB3 LEU A 41 5.755 -15.620 -11.221 1.00 43.52 H new ATOM 0 HG LEU A 41 4.857 -13.323 -11.205 1.00 22.12 H new ATOM 0 HD11 LEU A 41 3.092 -12.711 -9.600 1.00 14.33 H new ATOM 0 HD12 LEU A 41 2.493 -13.835 -10.843 1.00 14.33 H new ATOM 0 HD13 LEU A 41 2.859 -14.431 -9.207 1.00 14.33 H new ATOM 0 HD21 LEU A 41 5.436 -12.805 -8.860 1.00 3.12 H new ATOM 0 HD22 LEU A 41 5.289 -14.530 -8.449 1.00 3.12 H new ATOM 0 HD23 LEU A 41 6.561 -13.988 -9.569 1.00 3.12 H new ATOM 633 N ASP A 42 3.727 -14.127 -13.953 1.00 43.33 N ATOM 634 CA ASP A 42 4.077 -13.536 -15.237 1.00 51.40 C ATOM 635 C ASP A 42 5.159 -12.479 -15.098 1.00 34.50 C ATOM 636 O ASP A 42 4.992 -11.475 -14.397 1.00 35.03 O ATOM 637 CB ASP A 42 2.841 -12.923 -15.893 1.00 43.24 C ATOM 638 CG ASP A 42 1.778 -13.956 -16.189 1.00 22.13 C ATOM 639 OD1 ASP A 42 1.856 -14.606 -17.253 1.00 52.50 O ATOM 640 OD2 ASP A 42 0.869 -14.130 -15.353 1.00 24.22 O ATOM 0 H ASP A 42 2.918 -13.701 -13.500 1.00 43.33 H new ATOM 0 HA ASP A 42 4.467 -14.336 -15.866 1.00 51.40 H new ATOM 0 HB2 ASP A 42 2.427 -12.156 -15.238 1.00 43.24 H new ATOM 0 HB3 ASP A 42 3.132 -12.428 -16.820 1.00 43.24 H new ATOM 645 N GLU A 43 6.257 -12.703 -15.798 1.00 13.03 N ATOM 646 CA GLU A 43 7.379 -11.783 -15.790 1.00 3.23 C ATOM 647 C GLU A 43 6.977 -10.481 -16.471 1.00 70.55 C ATOM 648 O GLU A 43 6.542 -10.486 -17.623 1.00 64.23 O ATOM 649 CB GLU A 43 8.589 -12.389 -16.516 1.00 24.20 C ATOM 650 CG GLU A 43 8.673 -13.909 -16.446 1.00 75.22 C ATOM 651 CD GLU A 43 7.823 -14.589 -17.504 1.00 11.31 C ATOM 652 OE1 GLU A 43 8.297 -14.729 -18.647 1.00 51.25 O ATOM 653 OE2 GLU A 43 6.674 -14.976 -17.203 1.00 3.50 O ATOM 0 H GLU A 43 6.395 -13.525 -16.386 1.00 13.03 H new ATOM 0 HA GLU A 43 7.658 -11.588 -14.754 1.00 3.23 H new ATOM 0 HB2 GLU A 43 8.557 -12.088 -17.563 1.00 24.20 H new ATOM 0 HB3 GLU A 43 9.500 -11.968 -16.091 1.00 24.20 H new ATOM 0 HG2 GLU A 43 9.711 -14.218 -16.566 1.00 75.22 H new ATOM 0 HG3 GLU A 43 8.353 -14.242 -15.459 1.00 75.22 H new ATOM 660 N GLY A 44 7.096 -9.376 -15.757 1.00 14.44 N ATOM 661 CA GLY A 44 6.767 -8.093 -16.337 1.00 33.53 C ATOM 662 C GLY A 44 5.448 -7.529 -15.843 1.00 35.11 C ATOM 663 O GLY A 44 5.130 -6.372 -16.119 1.00 65.33 O ATOM 0 H GLY A 44 7.414 -9.343 -14.788 1.00 14.44 H new ATOM 0 HA2 GLY A 44 7.564 -7.385 -16.110 1.00 33.53 H new ATOM 0 HA3 GLY A 44 6.728 -8.192 -17.422 1.00 33.53 H new ATOM 667 N GLN A 45 4.669 -8.324 -15.114 1.00 63.14 N ATOM 668 CA GLN A 45 3.397 -7.827 -14.595 1.00 71.22 C ATOM 669 C GLN A 45 3.603 -7.178 -13.231 1.00 65.15 C ATOM 670 O GLN A 45 4.558 -7.497 -12.522 1.00 45.01 O ATOM 671 CB GLN A 45 2.354 -8.944 -14.498 1.00 73.24 C ATOM 672 CG GLN A 45 2.561 -9.891 -13.327 1.00 74.11 C ATOM 673 CD GLN A 45 1.476 -10.941 -13.230 1.00 11.34 C ATOM 674 OE1 GLN A 45 1.822 -12.092 -12.678 1.00 2.44 O flip ATOM 675 NE2 GLN A 45 0.336 -10.720 -13.634 1.00 22.52 N flip ATOM 0 H GLN A 45 4.887 -9.291 -14.873 1.00 63.14 H new ATOM 0 HA GLN A 45 3.020 -7.080 -15.294 1.00 71.22 H new ATOM 0 HB2 GLN A 45 1.364 -8.495 -14.417 1.00 73.24 H new ATOM 0 HB3 GLN A 45 2.368 -9.520 -15.423 1.00 73.24 H new ATOM 0 HG2 GLN A 45 3.529 -10.382 -13.428 1.00 74.11 H new ATOM 0 HG3 GLN A 45 2.590 -9.317 -12.401 1.00 74.11 H new ATOM 0 HE21 GLN A 45 0.110 -9.818 -14.054 1.00 22.52 H new ATOM 0 HE22 GLN A 45 -0.383 -11.438 -13.549 1.00 22.52 H new ATOM 684 N ALA A 46 2.703 -6.279 -12.866 1.00 55.35 N ATOM 685 CA ALA A 46 2.805 -5.570 -11.604 1.00 23.41 C ATOM 686 C ALA A 46 1.802 -6.134 -10.621 1.00 32.11 C ATOM 687 O ALA A 46 0.599 -6.116 -10.874 1.00 12.12 O ATOM 688 CB ALA A 46 2.572 -4.080 -11.800 1.00 22.00 C ATOM 0 H ALA A 46 1.892 -6.024 -13.429 1.00 55.35 H new ATOM 0 HA ALA A 46 3.811 -5.705 -11.208 1.00 23.41 H new ATOM 0 HB1 ALA A 46 2.653 -3.570 -10.840 1.00 22.00 H new ATOM 0 HB2 ALA A 46 3.319 -3.682 -12.487 1.00 22.00 H new ATOM 0 HB3 ALA A 46 1.576 -3.919 -12.213 1.00 22.00 H new ATOM 694 N VAL A 47 2.291 -6.642 -9.510 1.00 44.31 N ATOM 695 CA VAL A 47 1.432 -7.277 -8.531 1.00 13.31 C ATOM 696 C VAL A 47 1.671 -6.707 -7.145 1.00 34.41 C ATOM 697 O VAL A 47 2.779 -6.280 -6.811 1.00 3.22 O ATOM 698 CB VAL A 47 1.639 -8.811 -8.492 1.00 44.10 C ATOM 699 CG1 VAL A 47 1.194 -9.450 -9.797 1.00 75.43 C ATOM 700 CG2 VAL A 47 3.095 -9.154 -8.203 1.00 4.00 C ATOM 0 H VAL A 47 3.280 -6.628 -9.261 1.00 44.31 H new ATOM 0 HA VAL A 47 0.406 -7.072 -8.836 1.00 13.31 H new ATOM 0 HB VAL A 47 1.025 -9.212 -7.686 1.00 44.10 H new ATOM 0 HG11 VAL A 47 1.349 -10.528 -9.746 1.00 75.43 H new ATOM 0 HG12 VAL A 47 0.137 -9.243 -9.962 1.00 75.43 H new ATOM 0 HG13 VAL A 47 1.777 -9.038 -10.621 1.00 75.43 H new ATOM 0 HG21 VAL A 47 3.216 -10.237 -8.180 1.00 4.00 H new ATOM 0 HG22 VAL A 47 3.730 -8.734 -8.983 1.00 4.00 H new ATOM 0 HG23 VAL A 47 3.383 -8.737 -7.238 1.00 4.00 H new ATOM 710 N THR A 48 0.618 -6.681 -6.356 1.00 63.23 N ATOM 711 CA THR A 48 0.720 -6.322 -4.961 1.00 4.40 C ATOM 712 C THR A 48 0.904 -7.604 -4.160 1.00 11.45 C ATOM 713 O THR A 48 0.530 -8.669 -4.628 1.00 44.43 O ATOM 714 CB THR A 48 -0.550 -5.583 -4.490 1.00 53.43 C ATOM 715 OG1 THR A 48 -0.957 -4.624 -5.477 1.00 53.22 O ATOM 716 CG2 THR A 48 -0.314 -4.870 -3.167 1.00 63.34 C ATOM 0 H THR A 48 -0.328 -6.907 -6.663 1.00 63.23 H new ATOM 0 HA THR A 48 1.567 -5.652 -4.813 1.00 4.40 H new ATOM 0 HB THR A 48 -1.335 -6.326 -4.351 1.00 53.43 H new ATOM 0 HG1 THR A 48 -1.764 -4.161 -5.170 1.00 53.22 H new ATOM 0 HG21 THR A 48 -1.227 -4.359 -2.861 1.00 63.34 H new ATOM 0 HG22 THR A 48 -0.034 -5.598 -2.406 1.00 63.34 H new ATOM 0 HG23 THR A 48 0.488 -4.141 -3.284 1.00 63.34 H new ATOM 724 N PHE A 49 1.506 -7.523 -2.990 1.00 72.35 N ATOM 725 CA PHE A 49 1.679 -8.700 -2.156 1.00 42.24 C ATOM 726 C PHE A 49 2.026 -8.307 -0.731 1.00 33.11 C ATOM 727 O PHE A 49 2.212 -7.120 -0.425 1.00 53.31 O ATOM 728 CB PHE A 49 2.764 -9.623 -2.731 1.00 52.41 C ATOM 729 CG PHE A 49 4.099 -8.960 -2.923 1.00 0.15 C ATOM 730 CD1 PHE A 49 5.044 -8.963 -1.910 1.00 4.24 C ATOM 731 CD2 PHE A 49 4.409 -8.337 -4.120 1.00 40.02 C ATOM 732 CE1 PHE A 49 6.271 -8.357 -2.087 1.00 75.43 C ATOM 733 CE2 PHE A 49 5.633 -7.728 -4.303 1.00 53.21 C ATOM 734 CZ PHE A 49 6.566 -7.739 -3.286 1.00 22.34 C ATOM 0 H PHE A 49 1.882 -6.661 -2.595 1.00 72.35 H new ATOM 0 HA PHE A 49 0.734 -9.242 -2.145 1.00 42.24 H new ATOM 0 HB2 PHE A 49 2.888 -10.478 -2.066 1.00 52.41 H new ATOM 0 HB3 PHE A 49 2.423 -10.012 -3.690 1.00 52.41 H new ATOM 0 HD1 PHE A 49 4.818 -9.445 -0.971 1.00 4.24 H new ATOM 0 HD2 PHE A 49 3.684 -8.328 -4.920 1.00 40.02 H new ATOM 0 HE1 PHE A 49 6.999 -8.366 -1.289 1.00 75.43 H new ATOM 0 HE2 PHE A 49 5.861 -7.243 -5.241 1.00 53.21 H new ATOM 0 HZ PHE A 49 7.526 -7.265 -3.428 1.00 22.34 H new ATOM 744 N ASP A 50 2.096 -9.306 0.137 1.00 70.50 N ATOM 745 CA ASP A 50 2.515 -9.084 1.514 1.00 55.53 C ATOM 746 C ASP A 50 4.005 -9.369 1.646 1.00 20.22 C ATOM 747 O ASP A 50 4.506 -10.335 1.081 1.00 51.11 O ATOM 748 CB ASP A 50 1.708 -9.967 2.469 1.00 72.23 C ATOM 749 CG ASP A 50 2.155 -9.841 3.912 1.00 51.02 C ATOM 750 OD1 ASP A 50 2.193 -8.708 4.430 1.00 73.52 O ATOM 751 OD2 ASP A 50 2.451 -10.878 4.539 1.00 1.44 O ATOM 0 H ASP A 50 1.869 -10.275 -0.086 1.00 70.50 H new ATOM 0 HA ASP A 50 2.329 -8.044 1.781 1.00 55.53 H new ATOM 0 HB2 ASP A 50 0.653 -9.702 2.397 1.00 72.23 H new ATOM 0 HB3 ASP A 50 1.797 -11.007 2.156 1.00 72.23 H new ATOM 756 N VAL A 51 4.719 -8.522 2.366 1.00 61.44 N ATOM 757 CA VAL A 51 6.164 -8.663 2.466 1.00 14.33 C ATOM 758 C VAL A 51 6.565 -9.428 3.723 1.00 74.05 C ATOM 759 O VAL A 51 6.155 -9.089 4.835 1.00 50.23 O ATOM 760 CB VAL A 51 6.877 -7.289 2.429 1.00 42.33 C ATOM 761 CG1 VAL A 51 6.395 -6.381 3.551 1.00 53.42 C ATOM 762 CG2 VAL A 51 8.386 -7.466 2.491 1.00 23.45 C ATOM 0 H VAL A 51 4.329 -7.736 2.886 1.00 61.44 H new ATOM 0 HA VAL A 51 6.484 -9.237 1.596 1.00 14.33 H new ATOM 0 HB VAL A 51 6.623 -6.809 1.484 1.00 42.33 H new ATOM 0 HG11 VAL A 51 6.916 -5.425 3.495 1.00 53.42 H new ATOM 0 HG12 VAL A 51 5.322 -6.216 3.450 1.00 53.42 H new ATOM 0 HG13 VAL A 51 6.601 -6.851 4.513 1.00 53.42 H new ATOM 0 HG21 VAL A 51 8.868 -6.489 2.464 1.00 23.45 H new ATOM 0 HG22 VAL A 51 8.655 -7.978 3.415 1.00 23.45 H new ATOM 0 HG23 VAL A 51 8.718 -8.058 1.639 1.00 23.45 H new ATOM 772 N GLU A 52 7.347 -10.476 3.536 1.00 1.02 N ATOM 773 CA GLU A 52 7.896 -11.223 4.651 1.00 25.53 C ATOM 774 C GLU A 52 9.387 -10.945 4.767 1.00 53.11 C ATOM 775 O GLU A 52 10.150 -11.225 3.838 1.00 24.13 O ATOM 776 CB GLU A 52 7.702 -12.729 4.465 1.00 14.04 C ATOM 777 CG GLU A 52 6.279 -13.170 4.186 1.00 1.52 C ATOM 778 CD GLU A 52 6.194 -14.671 3.978 1.00 23.13 C ATOM 779 OE1 GLU A 52 6.488 -15.139 2.858 1.00 33.41 O ATOM 780 OE2 GLU A 52 5.868 -15.397 4.943 1.00 33.51 O ATOM 0 H GLU A 52 7.616 -10.829 2.618 1.00 1.02 H new ATOM 0 HA GLU A 52 7.371 -10.906 5.552 1.00 25.53 H new ATOM 0 HB2 GLU A 52 8.336 -13.061 3.643 1.00 14.04 H new ATOM 0 HB3 GLU A 52 8.053 -13.237 5.363 1.00 14.04 H new ATOM 0 HG2 GLU A 52 5.637 -12.880 5.018 1.00 1.52 H new ATOM 0 HG3 GLU A 52 5.905 -12.657 3.300 1.00 1.52 H new ATOM 787 N GLU A 53 9.805 -10.370 5.877 1.00 23.45 N ATOM 788 CA GLU A 53 11.222 -10.277 6.164 1.00 75.30 C ATOM 789 C GLU A 53 11.711 -11.649 6.603 1.00 5.12 C ATOM 790 O GLU A 53 11.384 -12.119 7.695 1.00 64.43 O ATOM 791 CB GLU A 53 11.490 -9.221 7.238 1.00 71.05 C ATOM 792 CG GLU A 53 11.145 -7.810 6.788 1.00 54.54 C ATOM 793 CD GLU A 53 11.352 -6.778 7.875 1.00 40.24 C ATOM 794 OE1 GLU A 53 12.517 -6.407 8.140 1.00 61.40 O ATOM 795 OE2 GLU A 53 10.353 -6.315 8.460 1.00 13.15 O ATOM 0 H GLU A 53 9.193 -9.965 6.586 1.00 23.45 H new ATOM 0 HA GLU A 53 11.764 -9.966 5.271 1.00 75.30 H new ATOM 0 HB2 GLU A 53 10.911 -9.463 8.129 1.00 71.05 H new ATOM 0 HB3 GLU A 53 12.542 -9.258 7.521 1.00 71.05 H new ATOM 0 HG2 GLU A 53 11.758 -7.549 5.925 1.00 54.54 H new ATOM 0 HG3 GLU A 53 10.106 -7.782 6.461 1.00 54.54 H new ATOM 802 N GLY A 54 12.477 -12.295 5.738 1.00 23.25 N ATOM 803 CA GLY A 54 12.852 -13.673 5.963 1.00 34.32 C ATOM 804 C GLY A 54 14.128 -13.816 6.756 1.00 74.13 C ATOM 805 O GLY A 54 14.562 -12.883 7.427 1.00 31.32 O ATOM 0 H GLY A 54 12.847 -11.886 4.880 1.00 23.25 H new ATOM 0 HA2 GLY A 54 12.045 -14.182 6.490 1.00 34.32 H new ATOM 0 HA3 GLY A 54 12.970 -14.173 5.002 1.00 34.32 H new ATOM 809 N GLN A 55 14.737 -14.988 6.655 1.00 14.42 N ATOM 810 CA GLN A 55 15.919 -15.313 7.438 1.00 75.14 C ATOM 811 C GLN A 55 17.126 -14.489 6.999 1.00 21.05 C ATOM 812 O GLN A 55 17.979 -14.148 7.819 1.00 64.13 O ATOM 813 CB GLN A 55 16.248 -16.808 7.332 1.00 74.22 C ATOM 814 CG GLN A 55 15.273 -17.735 8.060 1.00 62.12 C ATOM 815 CD GLN A 55 13.882 -17.765 7.449 1.00 63.35 C ATOM 816 OE1 GLN A 55 13.615 -18.530 6.523 1.00 52.14 O ATOM 817 NE2 GLN A 55 12.980 -16.962 7.983 1.00 21.42 N ATOM 0 H GLN A 55 14.429 -15.735 6.033 1.00 14.42 H new ATOM 0 HA GLN A 55 15.695 -15.068 8.476 1.00 75.14 H new ATOM 0 HB2 GLN A 55 16.273 -17.086 6.278 1.00 74.22 H new ATOM 0 HB3 GLN A 55 17.249 -16.974 7.729 1.00 74.22 H new ATOM 0 HG2 GLN A 55 15.681 -18.746 8.062 1.00 62.12 H new ATOM 0 HG3 GLN A 55 15.196 -17.420 9.101 1.00 62.12 H new ATOM 0 HE21 GLN A 55 13.240 -16.342 8.750 1.00 21.42 H new ATOM 0 HE22 GLN A 55 12.024 -16.962 7.629 1.00 21.42 H new ATOM 826 N ARG A 56 17.202 -14.171 5.712 1.00 12.33 N ATOM 827 CA ARG A 56 18.350 -13.435 5.191 1.00 55.24 C ATOM 828 C ARG A 56 17.965 -12.534 4.015 1.00 32.23 C ATOM 829 O ARG A 56 18.832 -12.076 3.270 1.00 3.15 O ATOM 830 CB ARG A 56 19.451 -14.409 4.754 1.00 14.53 C ATOM 831 CG ARG A 56 19.100 -15.230 3.523 1.00 34.30 C ATOM 832 CD ARG A 56 20.282 -16.063 3.052 1.00 15.15 C ATOM 833 NE ARG A 56 20.571 -17.183 3.948 1.00 2.21 N ATOM 834 CZ ARG A 56 21.698 -17.316 4.646 1.00 52.22 C ATOM 835 NH1 ARG A 56 22.616 -16.358 4.634 1.00 33.05 N ATOM 836 NH2 ARG A 56 21.891 -18.413 5.372 1.00 24.03 N ATOM 0 H ARG A 56 16.493 -14.407 5.017 1.00 12.33 H new ATOM 0 HA ARG A 56 18.720 -12.799 5.995 1.00 55.24 H new ATOM 0 HB2 ARG A 56 20.362 -13.845 4.554 1.00 14.53 H new ATOM 0 HB3 ARG A 56 19.670 -15.087 5.579 1.00 14.53 H new ATOM 0 HG2 ARG A 56 18.259 -15.885 3.749 1.00 34.30 H new ATOM 0 HG3 ARG A 56 18.779 -14.566 2.721 1.00 34.30 H new ATOM 0 HD2 ARG A 56 20.077 -16.445 2.052 1.00 15.15 H new ATOM 0 HD3 ARG A 56 21.163 -15.426 2.976 1.00 15.15 H new ATOM 0 HE ARG A 56 19.862 -17.910 4.045 1.00 2.21 H new ATOM 0 HH11 ARG A 56 22.462 -15.511 4.087 1.00 33.05 H new ATOM 0 HH12 ARG A 56 23.476 -16.469 5.172 1.00 33.05 H new ATOM 0 HH21 ARG A 56 21.179 -19.144 5.391 1.00 24.03 H new ATOM 0 HH22 ARG A 56 22.751 -18.524 5.910 1.00 24.03 H new ATOM 850 N GLY A 57 16.675 -12.268 3.853 1.00 15.04 N ATOM 851 CA GLY A 57 16.233 -11.451 2.740 1.00 20.45 C ATOM 852 C GLY A 57 14.727 -11.307 2.694 1.00 22.20 C ATOM 853 O GLY A 57 14.029 -11.896 3.519 1.00 4.44 O ATOM 0 H GLY A 57 15.932 -12.601 4.468 1.00 15.04 H new ATOM 0 HA2 GLY A 57 16.688 -10.463 2.814 1.00 20.45 H new ATOM 0 HA3 GLY A 57 16.582 -11.893 1.807 1.00 20.45 H new ATOM 857 N PRO A 58 14.197 -10.527 1.741 1.00 25.43 N ATOM 858 CA PRO A 58 12.765 -10.300 1.610 1.00 0.23 C ATOM 859 C PRO A 58 12.073 -11.354 0.746 1.00 62.23 C ATOM 860 O PRO A 58 12.490 -11.631 -0.380 1.00 31.14 O ATOM 861 CB PRO A 58 12.705 -8.928 0.941 1.00 23.33 C ATOM 862 CG PRO A 58 13.957 -8.831 0.124 1.00 64.33 C ATOM 863 CD PRO A 58 14.960 -9.797 0.714 1.00 24.34 C ATOM 0 HA PRO A 58 12.249 -10.355 2.569 1.00 0.23 H new ATOM 0 HB2 PRO A 58 11.818 -8.835 0.314 1.00 23.33 H new ATOM 0 HB3 PRO A 58 12.657 -8.131 1.683 1.00 23.33 H new ATOM 0 HG2 PRO A 58 13.755 -9.077 -0.918 1.00 64.33 H new ATOM 0 HG3 PRO A 58 14.348 -7.814 0.141 1.00 64.33 H new ATOM 0 HD2 PRO A 58 15.355 -10.473 -0.044 1.00 24.34 H new ATOM 0 HD3 PRO A 58 15.811 -9.272 1.148 1.00 24.34 H new ATOM 871 N GLN A 59 11.020 -11.944 1.284 1.00 63.51 N ATOM 872 CA GLN A 59 10.222 -12.910 0.547 1.00 72.20 C ATOM 873 C GLN A 59 8.786 -12.412 0.418 1.00 24.31 C ATOM 874 O GLN A 59 8.350 -11.549 1.181 1.00 23.31 O ATOM 875 CB GLN A 59 10.276 -14.286 1.216 1.00 42.43 C ATOM 876 CG GLN A 59 10.033 -14.257 2.713 1.00 53.44 C ATOM 877 CD GLN A 59 10.114 -15.633 3.339 1.00 35.33 C ATOM 878 OE1 GLN A 59 11.183 -16.080 3.754 1.00 32.10 O ATOM 879 NE2 GLN A 59 8.980 -16.312 3.424 1.00 73.04 N ATOM 0 H GLN A 59 10.696 -11.770 2.235 1.00 63.51 H new ATOM 0 HA GLN A 59 10.638 -13.017 -0.455 1.00 72.20 H new ATOM 0 HB2 GLN A 59 9.533 -14.934 0.751 1.00 42.43 H new ATOM 0 HB3 GLN A 59 11.252 -14.733 1.026 1.00 42.43 H new ATOM 0 HG2 GLN A 59 10.766 -13.603 3.184 1.00 53.44 H new ATOM 0 HG3 GLN A 59 9.050 -13.829 2.910 1.00 53.44 H new ATOM 0 HE21 GLN A 59 8.115 -15.906 3.068 1.00 73.04 H new ATOM 0 HE22 GLN A 59 8.972 -17.241 3.845 1.00 73.04 H new ATOM 888 N ALA A 60 8.062 -12.941 -0.556 1.00 71.02 N ATOM 889 CA ALA A 60 6.730 -12.444 -0.867 1.00 21.51 C ATOM 890 C ALA A 60 5.639 -13.394 -0.395 1.00 5.13 C ATOM 891 O ALA A 60 5.642 -14.580 -0.733 1.00 53.33 O ATOM 892 CB ALA A 60 6.600 -12.205 -2.361 1.00 13.21 C ATOM 0 H ALA A 60 8.374 -13.714 -1.144 1.00 71.02 H new ATOM 0 HA ALA A 60 6.599 -11.503 -0.332 1.00 21.51 H new ATOM 0 HB1 ALA A 60 5.600 -11.833 -2.584 1.00 13.21 H new ATOM 0 HB2 ALA A 60 7.340 -11.470 -2.678 1.00 13.21 H new ATOM 0 HB3 ALA A 60 6.767 -13.140 -2.895 1.00 13.21 H new ATOM 898 N ALA A 61 4.711 -12.854 0.380 1.00 63.22 N ATOM 899 CA ALA A 61 3.530 -13.581 0.813 1.00 62.20 C ATOM 900 C ALA A 61 2.340 -13.179 -0.058 1.00 1.32 C ATOM 901 O ALA A 61 2.502 -12.329 -0.934 1.00 31.20 O ATOM 902 CB ALA A 61 3.248 -13.305 2.280 1.00 43.35 C ATOM 0 H ALA A 61 4.757 -11.896 0.727 1.00 63.22 H new ATOM 0 HA ALA A 61 3.701 -14.652 0.702 1.00 62.20 H new ATOM 0 HB1 ALA A 61 2.360 -13.857 2.590 1.00 43.35 H new ATOM 0 HB2 ALA A 61 4.101 -13.623 2.880 1.00 43.35 H new ATOM 0 HB3 ALA A 61 3.080 -12.238 2.424 1.00 43.35 H new ATOM 908 N ASN A 62 1.155 -13.756 0.235 1.00 72.43 N ATOM 909 CA ASN A 62 -0.048 -13.688 -0.638 1.00 72.22 C ATOM 910 C ASN A 62 -0.070 -12.486 -1.588 1.00 33.34 C ATOM 911 O ASN A 62 0.068 -11.325 -1.176 1.00 1.11 O ATOM 912 CB ASN A 62 -1.352 -13.720 0.186 1.00 44.04 C ATOM 913 CG ASN A 62 -1.604 -12.469 1.018 1.00 71.34 C ATOM 914 OD1 ASN A 62 -0.571 -11.943 1.650 1.00 13.35 O flip ATOM 915 ND2 ASN A 62 -2.739 -11.996 1.113 1.00 50.14 N flip ATOM 0 H ASN A 62 1.000 -14.288 1.091 1.00 72.43 H new ATOM 0 HA ASN A 62 0.015 -14.581 -1.260 1.00 72.22 H new ATOM 0 HB2 ASN A 62 -2.192 -13.865 -0.493 1.00 44.04 H new ATOM 0 HB3 ASN A 62 -1.326 -14.584 0.850 1.00 44.04 H new ATOM 0 HD21 ASN A 62 -3.515 -12.427 0.611 1.00 50.14 H new ATOM 0 HD22 ASN A 62 -2.902 -11.173 1.694 1.00 50.14 H new ATOM 922 N VAL A 63 -0.252 -12.793 -2.869 1.00 71.11 N ATOM 923 CA VAL A 63 -0.226 -11.796 -3.928 1.00 52.34 C ATOM 924 C VAL A 63 -1.633 -11.314 -4.287 1.00 3.11 C ATOM 925 O VAL A 63 -2.581 -12.100 -4.353 1.00 33.43 O ATOM 926 CB VAL A 63 0.461 -12.367 -5.193 1.00 64.33 C ATOM 927 CG1 VAL A 63 0.414 -11.381 -6.349 1.00 64.44 C ATOM 928 CG2 VAL A 63 1.899 -12.753 -4.890 1.00 1.25 C ATOM 0 H VAL A 63 -0.422 -13.743 -3.200 1.00 71.11 H new ATOM 0 HA VAL A 63 0.343 -10.944 -3.555 1.00 52.34 H new ATOM 0 HB VAL A 63 -0.090 -13.259 -5.492 1.00 64.33 H new ATOM 0 HG11 VAL A 63 0.906 -11.817 -7.219 1.00 64.44 H new ATOM 0 HG12 VAL A 63 -0.624 -11.156 -6.594 1.00 64.44 H new ATOM 0 HG13 VAL A 63 0.927 -10.462 -6.065 1.00 64.44 H new ATOM 0 HG21 VAL A 63 2.366 -13.152 -5.790 1.00 1.25 H new ATOM 0 HG22 VAL A 63 2.449 -11.873 -4.555 1.00 1.25 H new ATOM 0 HG23 VAL A 63 1.915 -13.511 -4.107 1.00 1.25 H new ATOM 938 N GLN A 64 -1.751 -10.013 -4.499 1.00 1.22 N ATOM 939 CA GLN A 64 -2.973 -9.396 -4.985 1.00 70.02 C ATOM 940 C GLN A 64 -2.749 -8.903 -6.413 1.00 2.15 C ATOM 941 O GLN A 64 -1.690 -8.360 -6.731 1.00 11.33 O ATOM 942 CB GLN A 64 -3.375 -8.235 -4.073 1.00 53.41 C ATOM 943 CG GLN A 64 -4.628 -7.502 -4.522 1.00 1.21 C ATOM 944 CD GLN A 64 -5.002 -6.369 -3.592 1.00 51.02 C ATOM 945 OE1 GLN A 64 -4.579 -5.227 -3.778 1.00 42.43 O ATOM 946 NE2 GLN A 64 -5.799 -6.679 -2.583 1.00 71.44 N ATOM 0 H GLN A 64 -0.993 -9.350 -4.337 1.00 1.22 H new ATOM 0 HA GLN A 64 -3.781 -10.128 -4.980 1.00 70.02 H new ATOM 0 HB2 GLN A 64 -3.531 -8.616 -3.064 1.00 53.41 H new ATOM 0 HB3 GLN A 64 -2.550 -7.525 -4.021 1.00 53.41 H new ATOM 0 HG2 GLN A 64 -4.474 -7.107 -5.526 1.00 1.21 H new ATOM 0 HG3 GLN A 64 -5.456 -8.208 -4.581 1.00 1.21 H new ATOM 0 HE21 GLN A 64 -6.126 -7.638 -2.467 1.00 71.44 H new ATOM 0 HE22 GLN A 64 -6.087 -5.959 -1.921 1.00 71.44 H new ATOM 955 N LYS A 65 -3.738 -9.089 -7.266 1.00 24.11 N ATOM 956 CA LYS A 65 -3.579 -8.807 -8.685 1.00 41.52 C ATOM 957 C LYS A 65 -3.870 -7.347 -9.006 1.00 45.15 C ATOM 958 O LYS A 65 -4.707 -6.710 -8.363 1.00 51.01 O ATOM 959 CB LYS A 65 -4.497 -9.719 -9.497 1.00 21.24 C ATOM 960 CG LYS A 65 -3.772 -10.561 -10.534 1.00 32.25 C ATOM 961 CD LYS A 65 -2.510 -11.193 -9.963 1.00 32.23 C ATOM 962 CE LYS A 65 -2.147 -12.468 -10.702 1.00 11.41 C ATOM 963 NZ LYS A 65 -3.173 -13.530 -10.507 1.00 4.13 N ATOM 0 H LYS A 65 -4.661 -9.434 -7.004 1.00 24.11 H new ATOM 0 HA LYS A 65 -2.540 -9.001 -8.953 1.00 41.52 H new ATOM 0 HB2 LYS A 65 -5.030 -10.381 -8.815 1.00 21.24 H new ATOM 0 HB3 LYS A 65 -5.247 -9.108 -10.000 1.00 21.24 H new ATOM 0 HG2 LYS A 65 -4.438 -11.343 -10.898 1.00 32.25 H new ATOM 0 HG3 LYS A 65 -3.512 -9.939 -11.391 1.00 32.25 H new ATOM 0 HD2 LYS A 65 -1.684 -10.485 -10.029 1.00 32.23 H new ATOM 0 HD3 LYS A 65 -2.658 -11.413 -8.906 1.00 32.23 H new ATOM 0 HE2 LYS A 65 -2.042 -12.255 -11.766 1.00 11.41 H new ATOM 0 HE3 LYS A 65 -1.180 -12.828 -10.352 1.00 11.41 H new ATOM 0 HZ1 LYS A 65 -3.298 -14.059 -11.394 1.00 4.13 H new ATOM 0 HZ2 LYS A 65 -2.862 -14.180 -9.757 1.00 4.13 H new ATOM 0 HZ3 LYS A 65 -4.077 -13.094 -10.234 1.00 4.13 H new ATOM 977 N ALA A 66 -3.162 -6.824 -9.998 1.00 34.02 N ATOM 978 CA ALA A 66 -3.362 -5.463 -10.459 1.00 54.44 C ATOM 979 C ALA A 66 -3.617 -5.460 -11.960 1.00 23.42 C ATOM 980 O ALA A 66 -4.796 -5.389 -12.361 1.00 54.02 O ATOM 981 CB ALA A 66 -2.160 -4.592 -10.113 1.00 54.54 C ATOM 982 OXT ALA A 66 -2.643 -5.582 -12.733 1.00 0.00 O ATOM 0 H ALA A 66 -2.436 -7.332 -10.502 1.00 34.02 H new ATOM 0 HA ALA A 66 -4.232 -5.045 -9.953 1.00 54.44 H new ATOM 0 HB1 ALA A 66 -2.333 -3.576 -10.468 1.00 54.54 H new ATOM 0 HB2 ALA A 66 -2.019 -4.579 -9.032 1.00 54.54 H new ATOM 0 HB3 ALA A 66 -1.268 -4.997 -10.591 1.00 54.54 H new TER 988 ALA A 66